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_C 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 0.392 120.790 120.400 -0.003 0.000 2.182 2 D HA -0.101 4.539 4.640 0.000 0.000 0.201 2 D C 0.627 176.925 176.300 -0.003 0.000 0.986 2 D CA 1.378 55.377 54.000 -0.003 0.000 0.847 2 D CB 0.307 41.105 40.800 -0.002 0.000 0.942 2 D HN 0.504 nan 8.370 nan 0.000 0.467 3 K N 1.140 121.538 120.400 -0.003 0.000 2.258 3 K HA 0.131 4.451 4.320 0.000 0.000 0.284 3 K C -0.566 176.032 176.600 -0.003 0.000 1.051 3 K CA -0.639 55.647 56.287 -0.002 0.000 0.923 3 K CB 0.725 33.224 32.500 -0.002 0.000 1.046 3 K HN -0.174 nan 8.250 nan 0.000 0.474 4 L N 7.652 128.873 121.223 -0.003 0.000 2.367 4 L HA 0.231 4.571 4.340 0.000 0.000 0.275 4 L C -1.880 174.988 176.870 -0.004 0.000 1.129 4 L CA -1.632 53.206 54.840 -0.004 0.000 0.839 4 L CB 0.542 42.598 42.059 -0.004 0.000 1.133 4 L HN 0.660 nan 8.230 nan 0.000 0.453 5 P HA 0.009 nan 4.420 nan 0.000 0.269 5 P C -1.080 176.217 177.300 -0.005 0.000 1.209 5 P CA -0.239 62.860 63.100 -0.003 0.000 0.776 5 P CB 0.533 32.232 31.700 -0.002 0.000 0.876 6 N N 2.804 121.501 118.700 -0.005 0.000 2.439 6 N HA 0.267 5.007 4.740 0.000 0.000 0.249 6 N C -0.314 175.191 175.510 -0.009 0.000 1.003 6 N CA -0.231 52.816 53.050 -0.006 0.000 0.942 6 N CB 0.575 39.059 38.487 -0.005 0.000 1.115 6 N HN 0.303 nan 8.380 nan 0.000 0.505 7 I N 2.422 122.986 120.570 -0.011 0.000 2.433 7 I HA 0.331 4.501 4.170 0.000 0.000 0.292 7 I C 0.096 176.201 176.117 -0.019 0.000 1.001 7 I CA -0.872 60.419 61.300 -0.016 0.000 1.119 7 I CB 1.759 39.749 38.000 -0.017 0.000 1.289 7 I HN -0.001 nan 8.210 nan 0.000 0.438 8 V N 7.076 126.975 119.914 -0.026 0.000 2.370 8 V HA 0.423 4.543 4.120 0.000 0.000 0.283 8 V C 0.321 176.390 176.094 -0.041 0.000 1.023 8 V CA -0.540 61.744 62.300 -0.026 0.000 0.857 8 V CB 1.873 33.682 31.823 -0.023 0.000 0.985 8 V HN 0.418 nan 8.190 nan 0.000 0.443 9 I N 5.955 126.504 120.570 -0.034 0.000 2.304 9 I HA 0.277 4.447 4.170 0.000 0.000 0.291 9 I C -0.578 175.517 176.117 -0.038 0.000 1.018 9 I CA -0.490 60.783 61.300 -0.044 0.000 1.260 9 I CB 1.353 39.335 38.000 -0.030 0.000 1.390 9 I HN 0.361 nan 8.210 nan 0.000 0.475 10 L N 7.382 128.564 121.223 -0.068 0.000 2.264 10 L HA 0.536 4.876 4.340 0.000 0.000 0.287 10 L C 0.285 177.132 176.870 -0.038 0.000 1.039 10 L CA -0.174 54.636 54.840 -0.050 0.000 0.829 10 L CB 0.944 42.929 42.059 -0.123 0.000 1.211 10 L HN 0.643 nan 8.230 nan 0.000 0.427 11 A N 2.628 125.463 122.820 0.025 0.000 2.331 11 A HA 0.571 4.891 4.320 0.000 0.000 0.283 11 A C 0.850 178.488 177.584 0.089 0.000 1.142 11 A CA 0.301 52.359 52.037 0.036 0.000 0.812 11 A CB 0.345 19.364 19.000 0.031 0.000 1.074 11 A HN 0.845 nan 8.150 nan 0.000 0.497 12 T N -1.002 113.587 114.554 0.059 0.000 3.016 12 T HA 0.541 4.891 4.350 0.000 0.000 0.271 12 T C 0.921 175.620 174.700 -0.001 0.000 0.968 12 T CA 1.064 63.209 62.100 0.074 0.000 0.891 12 T CB -0.146 68.739 68.868 0.028 0.000 1.149 12 T HN 2.457 nan 8.240 nan 0.000 0.524 13 G N 0.282 109.079 108.800 -0.004 0.000 2.301 13 G HA2 0.439 4.399 3.960 0.000 0.000 0.194 13 G HA3 0.439 4.399 3.960 0.000 0.000 0.194 13 G C 0.209 175.109 174.900 -0.001 0.000 1.266 13 G CA 0.044 45.139 45.100 -0.007 0.000 1.210 13 G HN 1.911 nan 8.290 nan 0.000 0.524 14 G N -2.873 105.933 108.800 0.011 0.000 2.710 14 G HA2 0.277 4.237 3.960 0.000 0.000 0.668 14 G HA3 0.277 4.237 3.960 0.000 0.000 0.668 14 G C 0.767 175.702 174.900 0.059 0.000 1.320 14 G CA 0.692 45.823 45.100 0.052 0.000 0.860 14 G HN 1.846 nan 8.290 nan 0.000 0.538 15 T N 0.279 114.868 114.554 0.059 0.000 2.962 15 T HA -0.025 4.325 4.350 0.000 0.000 0.270 15 T C 2.439 177.077 174.700 -0.103 0.000 1.088 15 T CA 1.447 63.504 62.100 -0.072 0.000 1.127 15 T CB -0.145 68.606 68.868 -0.194 0.000 0.883 15 T HN 0.606 nan 8.240 nan 0.000 0.493 16 I N 0.761 121.312 120.570 -0.031 0.000 2.567 16 I HA -0.092 4.078 4.170 0.000 0.000 0.257 16 I C 1.673 177.774 176.117 -0.026 0.000 1.184 16 I CA 0.826 62.110 61.300 -0.028 0.000 1.451 16 I CB -0.073 37.930 38.000 0.005 0.000 1.089 16 I HN 0.168 nan 8.210 nan 0.000 0.441 17 A N 0.182 122.993 122.820 -0.014 0.000 2.637 17 A HA 0.525 4.845 4.320 0.000 0.000 0.293 17 A C 0.736 178.320 177.584 -0.000 0.000 1.216 17 A CA 0.025 52.059 52.037 -0.005 0.000 0.956 17 A CB -0.528 18.477 19.000 0.008 0.000 1.174 17 A HN 0.365 nan 8.150 nan 0.000 0.525 18 G N -0.420 108.364 108.800 -0.027 0.000 2.448 18 G HA2 0.464 4.424 3.960 0.000 0.000 0.285 18 G HA3 0.464 4.424 3.960 0.000 0.000 0.285 18 G C -0.235 174.663 174.900 -0.004 0.000 1.176 18 G CA 0.091 45.190 45.100 -0.002 0.000 0.852 18 G HN 0.404 nan 8.290 nan 0.000 0.530 19 S N -0.516 115.220 115.700 0.058 0.000 2.536 19 S HA 0.807 5.277 4.470 0.000 0.000 0.287 19 S C -0.147 174.508 174.600 0.092 0.000 1.101 19 S CA -0.024 58.206 58.200 0.050 0.000 0.950 19 S CB 1.477 64.700 63.200 0.038 0.000 1.056 19 S HN 1.440 nan 8.310 nan 0.000 0.481 20 A N 2.537 125.401 122.820 0.072 0.000 2.486 20 A HA 0.921 5.241 4.320 0.000 0.000 0.289 20 A C 0.891 178.505 177.584 0.050 0.000 1.176 20 A CA -0.146 51.943 52.037 0.086 0.000 0.757 20 A CB 0.586 19.653 19.000 0.112 0.000 1.337 20 A HN 1.324 nan 8.150 nan 0.000 0.423 21 A N -0.145 122.701 122.820 0.044 0.000 1.832 21 A HA 0.298 4.618 4.320 0.000 0.000 0.214 21 A C 1.456 179.054 177.584 0.025 0.000 1.200 21 A CA 2.286 54.340 52.037 0.029 0.000 0.610 21 A CB -1.094 17.920 19.000 0.024 0.000 0.842 21 A HN 1.672 nan 8.150 nan 0.000 0.444 22 T N -4.682 109.888 114.554 0.027 0.000 2.936 22 T HA 0.536 4.886 4.350 0.000 0.000 0.282 22 T C 1.116 175.829 174.700 0.022 0.000 1.003 22 T CA 0.014 62.127 62.100 0.021 0.000 1.005 22 T CB 1.508 70.388 68.868 0.019 0.000 1.097 22 T HN 0.389 nan 8.240 nan 0.000 0.532 23 G N -0.045 108.764 108.800 0.015 0.000 2.484 23 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 23 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 23 G C 1.376 176.285 174.900 0.015 0.000 1.130 23 G CA 0.874 45.981 45.100 0.012 0.000 0.784 23 G HN 0.979 nan 8.290 nan 0.000 0.543 24 T N -2.335 112.230 114.554 0.018 0.000 3.129 24 T HA 0.182 4.532 4.350 0.000 0.000 0.251 24 T C 1.005 175.724 174.700 0.032 0.000 1.117 24 T CA -0.057 62.055 62.100 0.021 0.000 1.034 24 T CB 0.103 68.981 68.868 0.017 0.000 0.968 24 T HN 0.287 nan 8.240 nan 0.000 0.526 25 Q N 2.189 122.014 119.800 0.041 0.000 2.361 25 Q HA 0.271 4.611 4.340 0.000 0.000 0.250 25 Q C 0.564 176.621 176.000 0.095 0.000 1.023 25 Q CA -0.177 55.665 55.803 0.065 0.000 0.915 25 Q CB 0.632 29.411 28.738 0.068 0.000 1.238 25 Q HN 0.521 nan 8.270 nan 0.000 0.451 26 T N -1.103 113.516 114.554 0.109 0.000 3.001 26 T HA 0.118 4.468 4.350 0.000 0.000 0.251 26 T C 0.674 175.557 174.700 0.305 0.000 1.040 26 T CA 0.343 62.527 62.100 0.141 0.000 0.985 26 T CB 0.242 69.159 68.868 0.082 0.000 1.011 26 T HN 0.584 nan 8.240 nan 0.000 0.509 27 T N -2.049 112.648 114.554 0.239 0.000 2.926 27 T HA 0.605 4.955 4.350 0.000 0.000 0.289 27 T C 0.958 175.652 174.700 -0.010 0.000 1.054 27 T CA -0.201 61.987 62.100 0.146 0.000 1.015 27 T CB 1.201 70.096 68.868 0.046 0.000 1.167 27 T HN 0.700 nan 8.240 nan 0.000 0.526 28 G N 1.291 109.926 108.800 -0.276 0.000 2.356 28 G HA2 -0.204 3.756 3.960 0.000 0.000 0.296 28 G HA3 -0.204 3.756 3.960 0.000 0.000 0.296 28 G C -0.149 174.628 174.900 -0.206 0.000 1.022 28 G CA 0.794 45.737 45.100 -0.263 0.000 0.961 28 G HN 1.172 nan 8.290 nan 0.000 0.510 29 Y N -2.289 118.016 120.300 0.007 0.000 2.408 29 Y HA 0.801 5.351 4.550 -0.000 0.000 0.324 29 Y C 0.574 176.478 175.900 0.007 0.000 1.302 29 Y CA -2.269 55.835 58.100 0.008 0.000 1.384 29 Y CB 0.780 39.247 38.460 0.011 0.000 1.367 29 Y HN 0.052 nan 8.280 nan 0.000 0.525 30 K N 1.455 121.998 120.400 0.238 0.000 2.300 30 K HA 0.610 4.930 4.320 0.000 0.000 0.264 30 K C -0.819 175.900 176.600 0.198 0.000 1.083 30 K CA -0.452 55.922 56.287 0.145 0.000 0.958 30 K CB -0.029 32.520 32.500 0.081 0.000 1.318 30 K HN 0.876 nan 8.250 nan 0.000 0.448 31 A N 2.773 125.730 122.820 0.229 0.000 2.445 31 A HA 0.489 4.809 4.320 0.000 0.000 0.242 31 A C 0.999 178.638 177.584 0.092 0.000 1.075 31 A CA 0.291 52.444 52.037 0.193 0.000 0.777 31 A CB -0.380 18.747 19.000 0.212 0.000 1.013 31 A HN 1.380 nan 8.150 nan 0.000 0.493 32 G N 0.155 108.992 108.800 0.063 0.000 2.272 32 G HA2 0.108 4.068 3.960 0.000 0.000 0.280 32 G HA3 0.108 4.068 3.960 0.000 0.000 0.280 32 G C 0.689 175.607 174.900 0.029 0.000 1.067 32 G CA 0.720 45.841 45.100 0.034 0.000 0.902 32 G HN 1.941 nan 8.290 nan 0.000 0.500 33 A N -1.316 121.524 122.820 0.033 0.000 2.085 33 A HA 0.695 5.015 4.320 0.000 0.000 0.208 33 A C 0.949 178.542 177.584 0.016 0.000 1.191 33 A CA 0.795 52.847 52.037 0.026 0.000 0.799 33 A CB 0.298 19.319 19.000 0.035 0.000 0.877 33 A HN 0.594 nan 8.150 nan 0.000 0.473 34 L N -0.097 121.134 121.223 0.013 0.000 2.343 34 L HA 0.611 4.951 4.340 0.000 0.000 0.275 34 L C 0.955 177.829 176.870 0.006 0.000 1.056 34 L CA -0.449 54.395 54.840 0.007 0.000 0.804 34 L CB 0.812 42.873 42.059 0.003 0.000 1.203 34 L HN 0.204 nan 8.230 nan 0.000 0.440 35 G N 0.510 109.313 108.800 0.004 0.000 2.537 35 G HA2 0.375 4.335 3.960 0.000 0.000 0.273 35 G HA3 0.375 4.335 3.960 0.000 0.000 0.273 35 G C 0.907 175.809 174.900 0.004 0.000 1.189 35 G CA -0.145 44.957 45.100 0.004 0.000 0.881 35 G HN 0.518 nan 8.290 nan 0.000 0.535 36 V N 0.094 120.012 119.914 0.006 0.000 2.295 36 V HA -0.148 3.972 4.120 0.000 0.000 0.246 36 V C 2.176 178.270 176.094 0.001 0.000 1.049 36 V CA 2.692 64.996 62.300 0.005 0.000 1.024 36 V CB -0.501 31.327 31.823 0.009 0.000 0.648 36 V HN 0.735 nan 8.190 nan 0.000 0.447 37 D N -0.729 119.672 120.400 0.001 0.000 2.218 37 D HA -0.132 4.508 4.640 0.000 0.000 0.204 37 D C 2.113 178.412 176.300 -0.002 0.000 0.976 37 D CA 1.794 55.793 54.000 -0.001 0.000 0.853 37 D CB -0.085 40.715 40.800 -0.001 0.000 0.939 37 D HN 0.497 nan 8.370 nan 0.000 0.481 38 T N 1.243 115.796 114.554 -0.001 0.000 2.857 38 T HA -0.029 4.321 4.350 0.000 0.000 0.266 38 T C 2.252 176.950 174.700 -0.004 0.000 1.048 38 T CA 0.382 62.481 62.100 -0.002 0.000 1.139 38 T CB 0.002 68.869 68.868 -0.001 0.000 0.874 38 T HN 0.139 nan 8.240 nan 0.000 0.455 39 L N 0.349 121.569 121.223 -0.004 0.000 2.056 39 L HA 0.020 4.360 4.340 0.000 0.000 0.207 39 L C 2.425 179.291 176.870 -0.007 0.000 1.078 39 L CA 1.153 55.990 54.840 -0.006 0.000 0.749 39 L CB -0.600 41.456 42.059 -0.006 0.000 0.901 39 L HN 0.259 nan 8.230 nan 0.000 0.433 40 I N 0.241 120.808 120.570 -0.006 0.000 2.286 40 I HA -0.276 3.894 4.170 0.000 0.000 0.248 40 I C 2.086 178.199 176.117 -0.006 0.000 1.115 40 I CA 1.111 62.407 61.300 -0.007 0.000 1.392 40 I CB -0.444 37.552 38.000 -0.006 0.000 1.065 40 I HN 0.367 nan 8.210 nan 0.000 0.418 41 N N 1.283 119.980 118.700 -0.005 0.000 2.244 41 N HA -0.074 4.666 4.740 0.000 0.000 0.183 41 N C 1.820 177.326 175.510 -0.005 0.000 1.016 41 N CA 1.376 54.423 53.050 -0.005 0.000 0.866 41 N CB -0.307 38.178 38.487 -0.004 0.000 0.980 41 N HN 0.323 nan 8.380 nan 0.000 0.430 42 A N 0.085 122.901 122.820 -0.006 0.000 2.168 42 A HA 0.068 4.388 4.320 0.000 0.000 0.215 42 A C 0.802 178.381 177.584 -0.008 0.000 1.152 42 A CA 0.661 52.694 52.037 -0.007 0.000 0.716 42 A CB 0.233 19.228 19.000 -0.008 0.000 0.794 42 A HN 0.063 nan 8.150 nan 0.000 0.465 43 V N 0.747 120.656 119.914 -0.008 0.000 2.502 43 V HA 0.157 4.277 4.120 0.000 0.000 0.261 43 V C -1.860 174.229 176.094 -0.008 0.000 0.996 43 V CA -0.590 61.705 62.300 -0.009 0.000 1.095 43 V CB 1.044 32.861 31.823 -0.010 0.000 1.325 43 V HN 0.270 nan 8.190 nan 0.000 0.574 44 P HA -0.172 nan 4.420 nan 0.000 0.220 44 P C 1.029 178.324 177.300 -0.007 0.000 1.144 44 P CA 1.243 64.339 63.100 -0.007 0.000 0.800 44 P CB 0.607 32.304 31.700 -0.006 0.000 0.772 45 E N 0.280 120.475 120.200 -0.008 0.000 2.265 45 E HA -0.129 4.221 4.350 0.000 0.000 0.196 45 E C 2.061 178.655 176.600 -0.009 0.000 0.996 45 E CA 1.194 57.589 56.400 -0.008 0.000 0.832 45 E CB -1.313 28.382 29.700 -0.009 0.000 0.756 45 E HN 0.294 nan 8.360 nan 0.000 0.491 46 V N -0.544 119.364 119.914 -0.010 0.000 2.490 46 V HA -0.232 3.888 4.120 0.000 0.000 0.250 46 V C 1.687 177.775 176.094 -0.010 0.000 1.061 46 V CA 1.578 63.872 62.300 -0.011 0.000 1.064 46 V CB -0.394 31.422 31.823 -0.012 0.000 0.670 46 V HN 0.092 nan 8.190 nan 0.000 0.461 47 K N 0.495 120.890 120.400 -0.008 0.000 2.360 47 K HA -0.080 4.240 4.320 0.000 0.000 0.201 47 K C 2.032 178.628 176.600 -0.007 0.000 1.046 47 K CA 1.420 57.702 56.287 -0.007 0.000 0.945 47 K CB -0.173 32.323 32.500 -0.006 0.000 0.750 47 K HN 0.548 nan 8.250 nan 0.000 0.464 48 K N 0.008 120.403 120.400 -0.008 0.000 2.361 48 K HA 0.076 4.396 4.320 0.000 0.000 0.196 48 K C 1.489 178.084 176.600 -0.008 0.000 1.039 48 K CA 0.238 56.521 56.287 -0.007 0.000 1.001 48 K CB 0.343 32.838 32.500 -0.007 0.000 0.795 48 K HN -0.015 nan 8.250 nan 0.000 0.495 49 L N -0.014 121.203 121.223 -0.009 0.000 2.307 49 L HA 0.233 4.573 4.340 0.000 0.000 0.211 49 L C 0.746 177.611 176.870 -0.009 0.000 1.099 49 L CA 0.544 55.377 54.840 -0.010 0.000 0.816 49 L CB -0.532 41.520 42.059 -0.012 0.000 0.952 49 L HN 0.033 nan 8.230 nan 0.000 0.455 50 A N -0.397 122.418 122.820 -0.008 0.000 2.540 50 A HA 0.412 4.732 4.320 0.000 0.000 0.291 50 A C -1.019 176.560 177.584 -0.007 0.000 1.083 50 A CA -0.594 51.438 52.037 -0.008 0.000 0.650 50 A CB 0.541 19.536 19.000 -0.008 0.000 1.292 50 A HN 0.056 nan 8.150 nan 0.000 0.435 51 N N 0.516 119.212 118.700 -0.007 0.000 2.602 51 N HA 0.414 5.154 4.740 0.000 0.000 0.238 51 N C -0.272 175.234 175.510 -0.007 0.000 1.084 51 N CA 0.143 53.189 53.050 -0.006 0.000 0.952 51 N CB 0.562 39.046 38.487 -0.005 0.000 1.244 51 N HN 1.093 nan 8.380 nan 0.000 0.512 52 V N 0.990 120.899 119.914 -0.008 0.000 2.732 52 V HA 0.593 4.713 4.120 0.000 0.000 0.297 52 V C 0.073 176.162 176.094 -0.008 0.000 1.060 52 V CA -0.662 61.632 62.300 -0.010 0.000 1.038 52 V CB 1.186 33.002 31.823 -0.011 0.000 1.003 52 V HN 0.580 nan 8.190 nan 0.000 0.481 53 K N 3.620 124.015 120.400 -0.009 0.000 2.613 53 K HA 0.667 4.987 4.320 0.000 0.000 0.248 53 K C -0.215 176.382 176.600 -0.005 0.000 0.959 53 K CA 0.202 56.486 56.287 -0.005 0.000 0.855 53 K CB 1.175 33.672 32.500 -0.004 0.000 1.143 53 K HN 1.179 nan 8.250 nan 0.000 0.437 54 G N 2.825 111.623 108.800 -0.003 0.000 2.353 54 G HA2 0.369 4.329 3.960 0.000 0.000 0.284 54 G HA3 0.369 4.329 3.960 0.000 0.000 0.284 54 G C -1.157 173.748 174.900 0.008 0.000 1.172 54 G CA -0.360 44.740 45.100 0.000 0.000 0.854 54 G HN 0.641 nan 8.290 nan 0.000 0.485 55 E N 1.518 121.728 120.200 0.017 0.000 2.241 55 E HA 0.244 4.594 4.350 0.000 0.000 0.263 55 E C -0.863 175.771 176.600 0.058 0.000 0.882 55 E CA -0.758 55.663 56.400 0.035 0.000 0.769 55 E CB 1.508 31.235 29.700 0.045 0.000 1.185 55 E HN 0.353 nan 8.360 nan 0.000 0.415 56 Q N 4.135 123.964 119.800 0.048 0.000 2.323 56 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 56 Q C -0.475 175.576 176.000 0.084 0.000 1.022 56 Q CA 0.180 56.016 55.803 0.056 0.000 0.919 56 Q CB 0.404 29.153 28.738 0.019 0.000 1.220 56 Q HN 0.707 nan 8.270 nan 0.000 0.427 57 F N 2.238 122.173 119.950 -0.024 0.000 2.317 57 F HA 0.188 4.715 4.527 -0.000 0.000 0.293 57 F C 0.399 176.185 175.800 -0.023 0.000 1.085 57 F CA 0.990 58.977 58.000 -0.023 0.000 1.390 57 F CB 0.501 39.487 39.000 -0.024 0.000 1.077 57 F HN 0.612 nan 8.300 nan 0.000 0.517 58 S N -0.915 114.842 115.700 0.094 0.000 2.683 58 S HA 0.378 4.848 4.470 0.000 0.000 0.269 58 S C -1.440 173.181 174.600 0.035 0.000 1.165 58 S CA -0.924 57.280 58.200 0.005 0.000 0.840 58 S CB 1.401 64.636 63.200 0.059 0.000 1.169 58 S HN 0.067 nan 8.310 nan 0.000 0.490 59 N N 0.477 119.183 118.700 0.009 0.000 2.946 59 N HA 0.411 5.151 4.740 0.000 0.000 0.213 59 N C -1.015 174.495 175.510 0.000 0.000 1.440 59 N CA -0.052 53.002 53.050 0.007 0.000 0.745 59 N CB 0.774 39.264 38.487 0.005 0.000 1.471 59 N HN 0.898 nan 8.380 nan 0.000 0.569 60 M N -0.488 119.108 119.600 -0.006 0.000 2.667 60 M HA 0.873 5.353 4.480 0.000 0.000 0.286 60 M C -0.842 175.452 176.300 -0.011 0.000 1.270 60 M CA -1.134 54.162 55.300 -0.007 0.000 0.826 60 M CB 1.624 34.218 32.600 -0.011 0.000 1.743 60 M HN 0.045 nan 8.290 nan 0.000 0.460 61 A N 1.213 124.037 122.820 0.007 0.000 2.440 61 A HA 0.434 4.754 4.320 0.000 0.000 0.251 61 A C 1.056 178.642 177.584 0.002 0.000 1.089 61 A CA 0.001 52.053 52.037 0.025 0.000 0.779 61 A CB 0.100 19.121 19.000 0.035 0.000 1.022 61 A HN 1.078 nan 8.150 nan 0.000 0.492 62 S N 1.283 116.988 115.700 0.008 0.000 2.469 62 S HA -0.182 4.288 4.470 0.000 0.000 0.238 62 S C 1.349 175.982 174.600 0.056 0.000 0.998 62 S CA 1.233 59.441 58.200 0.012 0.000 0.957 62 S CB -0.378 62.897 63.200 0.126 0.000 0.764 62 S HN 0.853 nan 8.310 nan 0.000 0.514 63 E N 1.863 122.092 120.200 0.049 0.000 2.265 63 E HA -0.154 4.196 4.350 0.000 0.000 0.196 63 E C 0.813 177.427 176.600 0.023 0.000 0.996 63 E CA 0.942 57.364 56.400 0.037 0.000 0.832 63 E CB -0.567 29.147 29.700 0.023 0.000 0.756 63 E HN 0.556 nan 8.360 nan 0.000 0.491 64 N N 0.405 119.114 118.700 0.016 0.000 2.270 64 N HA 0.068 4.808 4.740 0.000 0.000 0.198 64 N C 0.023 175.539 175.510 0.010 0.000 1.117 64 N CA -0.095 52.961 53.050 0.009 0.000 0.845 64 N CB 0.153 38.641 38.487 0.002 0.000 0.980 64 N HN 0.177 nan 8.380 nan 0.000 0.486 65 M N 1.874 121.485 119.600 0.018 0.000 2.217 65 M HA 0.031 4.511 4.480 0.000 0.000 0.352 65 M C 0.178 176.490 176.300 0.021 0.000 1.376 65 M CA -0.032 55.283 55.300 0.025 0.000 1.107 65 M CB 0.290 32.924 32.600 0.056 0.000 1.723 65 M HN 0.074 nan 8.290 nan 0.000 0.461 66 T N 1.638 116.197 114.554 0.009 0.000 2.918 66 T HA 0.641 4.991 4.350 0.000 0.000 0.286 66 T C 1.114 175.791 174.700 -0.039 0.000 1.026 66 T CA -0.548 61.549 62.100 -0.006 0.000 1.031 66 T CB 1.456 70.323 68.868 -0.001 0.000 1.046 66 T HN 0.727 nan 8.240 nan 0.000 0.479 67 G N 1.402 110.173 108.800 -0.049 0.000 2.503 67 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 67 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 67 G C 1.208 176.031 174.900 -0.128 0.000 1.131 67 G CA 1.194 46.230 45.100 -0.107 0.000 0.756 67 G HN 0.964 nan 8.290 nan 0.000 0.572 68 D N 0.505 120.873 120.400 -0.053 0.000 2.178 68 D HA -0.078 4.562 4.640 0.000 0.000 0.202 68 D C 2.437 178.724 176.300 -0.022 0.000 0.974 68 D CA 0.983 54.965 54.000 -0.030 0.000 0.841 68 D CB -0.585 40.213 40.800 -0.003 0.000 0.953 68 D HN 0.299 nan 8.370 nan 0.000 0.478 69 V N 0.960 120.869 119.914 -0.009 0.000 2.488 69 V HA -0.156 3.964 4.120 0.000 0.000 0.246 69 V C 2.896 179.024 176.094 0.056 0.000 1.046 69 V CA 0.771 63.112 62.300 0.069 0.000 1.053 69 V CB -0.153 31.724 31.823 0.091 0.000 0.679 69 V HN 0.078 nan 8.190 nan 0.000 0.458 70 V N -0.040 119.808 119.914 -0.110 0.000 2.407 70 V HA -0.223 3.897 4.120 0.000 0.000 0.248 70 V C 2.394 178.247 176.094 -0.403 0.000 1.055 70 V CA 1.863 63.995 62.300 -0.280 0.000 1.049 70 V CB -0.522 30.999 31.823 -0.503 0.000 0.662 70 V HN 0.496 nan 8.190 nan 0.000 0.455 71 L N 0.359 121.352 121.223 -0.383 0.000 2.012 71 L HA -0.178 4.162 4.340 0.000 0.000 0.210 71 L C 2.365 179.236 176.870 0.002 0.000 1.073 71 L CA 2.006 56.734 54.840 -0.186 0.000 0.748 71 L CB -0.739 41.288 42.059 -0.053 0.000 0.891 71 L HN 0.225 nan 8.230 nan 0.000 0.431 72 K N -1.039 119.397 120.400 0.059 0.000 2.148 72 K HA -0.157 4.163 4.320 0.000 0.000 0.204 72 K C 1.984 178.704 176.600 0.200 0.000 1.050 72 K CA 1.347 57.734 56.287 0.168 0.000 0.942 72 K CB -0.381 32.255 32.500 0.226 0.000 0.724 72 K HN 0.250 nan 8.250 nan 0.000 0.446 73 L N 0.910 122.170 121.223 0.061 0.000 2.046 73 L HA -0.159 4.181 4.340 0.000 0.000 0.208 73 L C 2.321 179.096 176.870 -0.159 0.000 1.077 73 L CA 1.782 56.401 54.840 -0.369 0.000 0.747 73 L CB -0.788 40.977 42.059 -0.490 0.000 0.896 73 L HN 0.038 nan 8.230 nan 0.000 0.432 74 S N -1.193 114.495 115.700 -0.020 0.000 2.382 74 S HA -0.230 4.240 4.470 0.000 0.000 0.228 74 S C 1.927 176.567 174.600 0.067 0.000 1.027 74 S CA 1.531 59.779 58.200 0.081 0.000 0.991 74 S CB -0.233 63.120 63.200 0.254 0.000 0.823 74 S HN 0.712 nan 8.310 nan 0.000 0.469 75 Q N -0.138 119.707 119.800 0.076 0.000 2.172 75 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 75 Q C 2.328 178.364 176.000 0.060 0.000 0.964 75 Q CA 1.160 57.007 55.803 0.073 0.000 0.855 75 Q CB -0.142 28.646 28.738 0.084 0.000 0.918 75 Q HN 0.315 nan 8.270 nan 0.000 0.444 76 R N 0.612 121.150 120.500 0.064 0.000 2.073 76 R HA -0.066 4.274 4.340 0.000 0.000 0.229 76 R C 1.873 178.180 176.300 0.012 0.000 1.120 76 R CA 1.110 57.250 56.100 0.067 0.000 0.967 76 R CB -0.589 29.795 30.300 0.141 0.000 0.862 76 R HN 0.075 nan 8.270 nan 0.000 0.436 77 V N 1.496 121.392 119.914 -0.030 0.000 2.358 77 V HA -0.214 3.906 4.120 0.000 0.000 0.246 77 V C 1.994 178.083 176.094 -0.008 0.000 1.047 77 V CA 1.983 64.258 62.300 -0.041 0.000 1.035 77 V CB -0.648 31.136 31.823 -0.065 0.000 0.658 77 V HN 0.400 nan 8.190 nan 0.000 0.452 78 N N -0.049 118.657 118.700 0.011 0.000 2.149 78 N HA -0.223 4.517 4.740 0.000 0.000 0.188 78 N C 1.930 177.449 175.510 0.015 0.000 1.019 78 N CA 1.778 54.838 53.050 0.017 0.000 0.857 78 N CB -0.112 38.392 38.487 0.028 0.000 0.997 78 N HN 0.658 nan 8.380 nan 0.000 0.426 79 E N 0.646 120.857 120.200 0.019 0.000 2.031 79 E HA -0.117 4.233 4.350 0.000 0.000 0.193 79 E C 2.169 178.777 176.600 0.013 0.000 0.994 79 E CA 0.834 57.246 56.400 0.020 0.000 0.800 79 E CB -0.006 29.712 29.700 0.031 0.000 0.752 79 E HN 0.254 nan 8.360 nan 0.000 0.447 80 L N 0.571 121.799 121.223 0.008 0.000 2.017 80 L HA -0.196 4.144 4.340 0.000 0.000 0.208 80 L C 2.583 179.452 176.870 -0.002 0.000 1.073 80 L CA 0.897 55.738 54.840 0.002 0.000 0.745 80 L CB -0.437 41.618 42.059 -0.006 0.000 0.894 80 L HN 0.257 nan 8.230 nan 0.000 0.432 81 L N -0.220 121.001 121.223 -0.004 0.000 2.353 81 L HA -0.167 4.173 4.340 0.000 0.000 0.220 81 L C 2.659 179.529 176.870 0.001 0.000 1.133 81 L CA 0.682 55.520 54.840 -0.003 0.000 0.798 81 L CB -0.685 41.373 42.059 -0.002 0.000 0.922 81 L HN 0.271 nan 8.230 nan 0.000 0.445 82 A N -0.145 122.677 122.820 0.003 0.000 2.067 82 A HA -0.025 4.295 4.320 0.000 0.000 0.217 82 A C 1.251 178.837 177.584 0.003 0.000 1.156 82 A CA 0.193 52.233 52.037 0.004 0.000 0.683 82 A CB -0.152 18.852 19.000 0.006 0.000 0.808 82 A HN 0.272 nan 8.150 nan 0.000 0.455 83 R N 0.807 121.309 120.500 0.003 0.000 2.590 83 R HA 0.118 4.458 4.340 0.000 0.000 0.274 83 R C -0.316 175.985 176.300 0.001 0.000 1.061 83 R CA -0.056 56.046 56.100 0.002 0.000 1.081 83 R CB 0.410 30.711 30.300 0.002 0.000 0.984 83 R HN 0.301 nan 8.270 nan 0.000 0.448 84 D N 1.463 121.864 120.400 0.001 0.000 2.348 84 D HA -0.108 4.532 4.640 0.000 0.000 0.216 84 D C 0.515 176.815 176.300 -0.001 0.000 0.970 84 D CA 1.104 55.103 54.000 -0.000 0.000 0.889 84 D CB 0.235 41.035 40.800 -0.000 0.000 0.912 84 D HN 0.586 nan 8.370 nan 0.000 0.524 85 D N 0.155 120.555 120.400 -0.001 0.000 2.388 85 D HA -0.003 4.637 4.640 0.000 0.000 0.221 85 D C 0.094 176.392 176.300 -0.002 0.000 1.133 85 D CA -0.098 53.901 54.000 -0.001 0.000 0.831 85 D CB 0.434 41.234 40.800 -0.001 0.000 0.962 85 D HN -0.134 nan 8.370 nan 0.000 0.502 86 V N 1.560 121.472 119.914 -0.003 0.000 2.409 86 V HA 0.138 4.258 4.120 0.000 0.000 0.290 86 V C 0.232 176.323 176.094 -0.005 0.000 1.017 86 V CA -0.651 61.646 62.300 -0.005 0.000 0.841 86 V CB 1.992 33.811 31.823 -0.006 0.000 1.003 86 V HN -0.064 nan 8.190 nan 0.000 0.426 87 D N 3.368 123.764 120.400 -0.005 0.000 2.301 87 D HA 0.229 4.869 4.640 0.000 0.000 0.206 87 D C 0.855 177.152 176.300 -0.004 0.000 0.979 87 D CA 1.041 55.039 54.000 -0.003 0.000 0.874 87 D CB 1.414 42.213 40.800 -0.002 0.000 0.968 87 D HN 0.699 nan 8.370 nan 0.000 0.510 88 G N -0.313 108.481 108.800 -0.010 0.000 2.646 88 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 88 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 88 G C -1.732 173.151 174.900 -0.029 0.000 1.445 88 G CA -0.441 44.650 45.100 -0.014 0.000 0.814 88 G HN -0.065 nan 8.290 nan 0.000 0.495 89 V N -0.115 119.772 119.914 -0.045 0.000 2.656 89 V HA 0.706 4.826 4.120 0.000 0.000 0.307 89 V C -0.487 175.543 176.094 -0.108 0.000 1.051 89 V CA -0.741 61.512 62.300 -0.078 0.000 0.893 89 V CB 1.906 33.669 31.823 -0.100 0.000 0.999 89 V HN 0.665 nan 8.190 nan 0.000 0.426 90 V N 5.635 125.478 119.914 -0.119 0.000 2.487 90 V HA 0.543 4.663 4.120 0.000 0.000 0.298 90 V C -0.466 175.512 176.094 -0.193 0.000 1.028 90 V CA -0.369 61.849 62.300 -0.136 0.000 0.860 90 V CB 1.817 33.593 31.823 -0.078 0.000 0.991 90 V HN 0.691 nan 8.190 nan 0.000 0.427 91 I N 4.366 124.749 120.570 -0.312 0.000 2.355 91 I HA 0.359 4.529 4.170 0.000 0.000 0.288 91 I C 0.540 176.561 176.117 -0.161 0.000 0.999 91 I CA -0.391 60.697 61.300 -0.353 0.000 1.163 91 I CB 2.104 39.616 38.000 -0.813 0.000 1.316 91 I HN 0.684 nan 8.210 nan 0.000 0.454 92 T N 2.364 116.889 114.554 -0.049 0.000 2.832 92 T HA 0.352 4.702 4.350 0.000 0.000 0.296 92 T C -0.403 174.379 174.700 0.136 0.000 0.968 92 T CA -0.304 61.818 62.100 0.037 0.000 1.107 92 T CB 1.112 69.990 68.868 0.018 0.000 0.916 92 T HN 0.554 nan 8.240 nan 0.000 0.517 93 H N 0.821 119.935 119.070 0.074 0.000 3.037 93 H HA 0.481 5.037 4.556 -0.000 0.000 0.355 93 H C 0.228 175.618 175.328 0.104 0.000 1.263 93 H CA -0.334 55.789 56.048 0.124 0.000 1.129 93 H CB 1.772 31.694 29.762 0.266 0.000 1.861 93 H HN 1.015 nan 8.280 nan 0.000 0.546 94 G N 0.272 109.195 108.800 0.205 0.000 2.544 94 G HA2 0.160 4.120 3.960 0.000 0.000 0.242 94 G HA3 0.160 4.120 3.960 0.000 0.000 0.242 94 G C 1.107 176.237 174.900 0.383 0.000 1.247 94 G CA 0.320 45.562 45.100 0.238 0.000 0.840 94 G HN 0.673 nan 8.290 nan 0.000 0.578 95 T N -1.462 113.266 114.554 0.291 0.000 2.985 95 T HA -0.066 4.284 4.350 0.000 0.000 0.266 95 T C 1.494 176.397 174.700 0.340 0.000 1.076 95 T CA 1.411 63.736 62.100 0.375 0.000 1.135 95 T CB -0.072 69.043 68.868 0.413 0.000 0.890 95 T HN 0.334 nan 8.240 nan 0.000 0.480 96 D N 2.553 123.092 120.400 0.231 0.000 2.116 96 D HA -0.077 4.563 4.640 0.000 0.000 0.193 96 D C 1.997 178.380 176.300 0.139 0.000 0.998 96 D CA 2.165 56.257 54.000 0.153 0.000 0.836 96 D CB -0.430 40.438 40.800 0.114 0.000 0.951 96 D HN 0.725 nan 8.370 nan 0.000 0.449 97 T N -2.528 112.133 114.554 0.177 0.000 3.252 97 T HA 0.219 4.569 4.350 0.000 0.000 0.286 97 T C 1.407 176.126 174.700 0.031 0.000 1.013 97 T CA -0.244 61.924 62.100 0.114 0.000 0.914 97 T CB 0.179 69.116 68.868 0.116 0.000 1.131 97 T HN -0.085 nan 8.240 nan 0.000 0.529 98 V N 2.682 122.590 119.914 -0.011 0.000 2.392 98 V HA -0.198 3.922 4.120 0.000 0.000 0.249 98 V C 2.617 178.457 176.094 -0.423 0.000 1.059 98 V CA 2.672 64.705 62.300 -0.445 0.000 1.051 98 V CB -0.409 31.245 31.823 -0.282 0.000 0.658 98 V HN 0.822 nan 8.190 nan 0.000 0.455 99 E N -0.877 119.230 120.200 -0.155 0.000 2.265 99 E HA -0.283 4.067 4.350 0.000 0.000 0.196 99 E C 1.849 178.231 176.600 -0.364 0.000 0.996 99 E CA 1.710 57.991 56.400 -0.199 0.000 0.832 99 E CB -0.293 29.391 29.700 -0.027 0.000 0.756 99 E HN 0.758 nan 8.360 nan 0.000 0.491 100 E N 0.865 120.910 120.200 -0.258 0.000 2.060 100 E HA -0.040 4.310 4.350 0.000 0.000 0.189 100 E C 2.176 178.701 176.600 -0.126 0.000 0.974 100 E CA 1.103 57.399 56.400 -0.174 0.000 0.808 100 E CB 0.161 29.817 29.700 -0.073 0.000 0.768 100 E HN 0.159 nan 8.360 nan 0.000 0.453 101 S N 0.869 116.437 115.700 -0.220 0.000 2.383 101 S HA -0.133 4.337 4.470 0.000 0.000 0.227 101 S C 2.093 176.476 174.600 -0.362 0.000 1.026 101 S CA 0.923 59.000 58.200 -0.205 0.000 0.981 101 S CB -0.151 62.953 63.200 -0.160 0.000 0.818 101 S HN 0.348 nan 8.310 nan 0.000 0.472 102 A N 0.656 122.970 122.820 -0.844 0.000 1.877 102 A HA -0.111 4.209 4.320 0.000 0.000 0.216 102 A C 1.992 179.464 177.584 -0.187 0.000 1.186 102 A CA 1.465 52.928 52.037 -0.957 0.000 0.620 102 A CB -0.940 17.453 19.000 -1.012 0.000 0.822 102 A HN 0.533 nan 8.150 nan 0.000 0.443 103 Y N -0.929 119.223 120.300 -0.245 0.000 2.293 103 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 103 Y C 1.892 177.802 175.900 0.017 0.000 1.137 103 Y CA 1.003 59.050 58.100 -0.089 0.000 1.202 103 Y CB -0.620 37.753 38.460 -0.146 0.000 0.990 103 Y HN 0.350 nan 8.280 nan 0.000 0.537 104 F N -0.278 119.564 119.950 -0.180 0.000 2.075 104 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 104 F C 1.907 177.622 175.800 -0.141 0.000 1.113 104 F CA 1.675 59.546 58.000 -0.215 0.000 1.218 104 F CB -0.640 38.286 39.000 -0.124 0.000 0.984 104 F HN 0.018 nan 8.300 nan 0.000 0.472 105 L N -0.249 121.144 121.223 0.284 0.000 2.141 105 L HA -0.207 4.133 4.340 0.000 0.000 0.209 105 L C 2.328 179.270 176.870 0.120 0.000 1.094 105 L CA 1.788 56.771 54.840 0.237 0.000 0.763 105 L CB -1.281 40.978 42.059 0.333 0.000 0.908 105 L HN 0.256 nan 8.230 nan 0.000 0.437 106 H N -0.675 118.390 119.070 -0.009 0.000 2.422 106 H HA -0.128 4.428 4.556 0.000 0.000 0.298 106 H C 1.880 177.171 175.328 -0.062 0.000 1.098 106 H CA 1.714 57.752 56.048 -0.018 0.000 1.315 106 H CB 0.078 29.847 29.762 0.012 0.000 1.382 106 H HN 0.280 nan 8.280 nan 0.000 0.523 107 L N -0.872 120.216 121.223 -0.225 0.000 2.477 107 L HA 0.085 4.425 4.340 0.000 0.000 0.220 107 L C 1.820 178.568 176.870 -0.203 0.000 1.106 107 L CA 1.059 55.724 54.840 -0.291 0.000 0.851 107 L CB 0.222 41.916 42.059 -0.608 0.000 0.994 107 L HN 0.415 nan 8.230 nan 0.000 0.462 108 T N -4.794 109.647 114.554 -0.189 0.000 3.010 108 T HA 0.213 4.563 4.350 0.000 0.000 0.257 108 T C 0.515 175.210 174.700 -0.010 0.000 1.020 108 T CA -0.132 61.906 62.100 -0.104 0.000 0.938 108 T CB 0.125 68.916 68.868 -0.128 0.000 1.049 108 T HN -0.114 nan 8.240 nan 0.000 0.522 109 V N 3.353 123.272 119.914 0.008 0.000 2.408 109 V HA 0.318 4.438 4.120 0.000 0.000 0.267 109 V C 0.278 176.378 176.094 0.010 0.000 1.047 109 V CA -0.602 61.713 62.300 0.026 0.000 0.937 109 V CB 0.862 32.712 31.823 0.046 0.000 0.999 109 V HN 0.263 nan 8.190 nan 0.000 0.472 110 K N 3.489 123.893 120.400 0.007 0.000 3.001 110 K HA 0.365 4.685 4.320 0.000 0.000 0.257 110 K C 0.022 176.624 176.600 0.002 0.000 1.290 110 K CA 0.147 56.433 56.287 -0.002 0.000 1.252 110 K CB 0.613 33.109 32.500 -0.007 0.000 1.656 110 K HN 0.609 nan 8.250 nan 0.000 0.351 111 S N 0.758 116.464 115.700 0.010 0.000 2.579 111 S HA 0.261 4.731 4.470 0.000 0.000 0.272 111 S C -0.535 174.078 174.600 0.022 0.000 1.141 111 S CA -0.679 57.528 58.200 0.011 0.000 0.843 111 S CB 1.187 64.392 63.200 0.010 0.000 1.122 111 S HN 0.401 nan 8.310 nan 0.000 0.468 112 D N 1.368 121.779 120.400 0.018 0.000 2.369 112 D HA 0.166 4.806 4.640 0.000 0.000 0.211 112 D C -0.054 176.258 176.300 0.020 0.000 1.077 112 D CA -0.076 53.941 54.000 0.027 0.000 0.842 112 D CB -0.036 40.776 40.800 0.019 0.000 0.947 112 D HN 0.361 nan 8.370 nan 0.000 0.509 113 K N 1.394 121.802 120.400 0.014 0.000 2.326 113 K HA 0.248 4.568 4.320 0.000 0.000 0.275 113 K C -2.452 174.157 176.600 0.014 0.000 1.018 113 K CA -1.514 54.779 56.287 0.010 0.000 0.962 113 K CB 0.315 32.817 32.500 0.004 0.000 0.953 113 K HN -0.020 nan 8.250 nan 0.000 0.475 114 P HA -0.046 nan 4.420 nan 0.000 0.263 114 P C -1.055 176.252 177.300 0.010 0.000 1.195 114 P CA 0.063 63.176 63.100 0.022 0.000 0.762 114 P CB 0.489 32.207 31.700 0.029 0.000 0.799 115 V N 5.547 125.475 119.914 0.024 0.000 2.376 115 V HA 0.275 4.395 4.120 0.000 0.000 0.287 115 V C -0.071 176.040 176.094 0.029 0.000 1.015 115 V CA -0.506 61.794 62.300 -0.000 0.000 0.834 115 V CB 2.009 33.854 31.823 0.037 0.000 1.001 115 V HN 0.188 nan 8.190 nan 0.000 0.428 116 V N 5.596 125.487 119.914 -0.039 0.000 2.407 116 V HA 0.498 4.618 4.120 0.000 0.000 0.291 116 V C -0.561 175.496 176.094 -0.062 0.000 1.018 116 V CA -0.560 61.746 62.300 0.010 0.000 0.842 116 V CB 1.575 33.403 31.823 0.008 0.000 0.996 116 V HN 0.633 nan 8.190 nan 0.000 0.426 117 F N 3.786 123.702 119.950 -0.057 0.000 2.396 117 F HA 0.613 5.140 4.527 -0.000 0.000 0.343 117 F C 0.276 176.021 175.800 -0.092 0.000 1.104 117 F CA -0.107 57.846 58.000 -0.078 0.000 1.161 117 F CB 1.708 40.627 39.000 -0.134 0.000 1.146 117 F HN 0.306 nan 8.300 nan 0.000 0.522 118 V N 3.038 122.995 119.914 0.072 0.000 2.823 118 V HA 0.955 5.075 4.120 0.000 0.000 0.312 118 V C -0.985 175.130 176.094 0.035 0.000 1.072 118 V CA -0.368 61.941 62.300 0.015 0.000 0.937 118 V CB 1.646 33.465 31.823 -0.008 0.000 1.013 118 V HN 0.987 nan 8.190 nan 0.000 0.430 119 A N 4.184 127.002 122.820 -0.002 0.000 2.529 119 A HA 1.078 5.398 4.320 0.000 0.000 0.296 119 A C -0.909 176.690 177.584 0.025 0.000 1.205 119 A CA -0.237 51.820 52.037 0.033 0.000 0.671 119 A CB 1.592 20.621 19.000 0.049 0.000 1.301 119 A HN 2.272 nan 8.150 nan 0.000 0.450 120 A N -0.663 122.184 122.820 0.045 0.000 2.549 120 A HA 0.630 4.950 4.320 0.000 0.000 0.297 120 A C -0.138 177.468 177.584 0.036 0.000 1.061 120 A CA -0.422 51.631 52.037 0.027 0.000 0.690 120 A CB 1.062 20.052 19.000 -0.017 0.000 1.287 120 A HN 0.703 nan 8.150 nan 0.000 0.402 121 M N 0.350 119.974 119.600 0.040 0.000 2.510 121 M HA 0.168 4.648 4.480 0.000 0.000 0.256 121 M C 0.555 176.827 176.300 -0.047 0.000 1.132 121 M CA 1.013 56.339 55.300 0.042 0.000 1.105 121 M CB -0.557 32.092 32.600 0.081 0.000 1.375 121 M HN 0.685 nan 8.290 nan 0.000 0.477 122 R N 0.895 121.339 120.500 -0.094 0.000 2.637 122 R HA 0.415 4.755 4.340 0.000 0.000 0.291 122 R C -2.360 173.792 176.300 -0.248 0.000 0.963 122 R CA -1.730 54.277 56.100 -0.155 0.000 0.901 122 R CB 1.350 31.609 30.300 -0.069 0.000 1.160 122 R HN -0.052 nan 8.270 nan 0.000 0.457 123 P HA -0.072 nan 4.420 nan 0.000 0.268 123 P C -0.018 177.195 177.300 -0.145 0.000 1.208 123 P CA 0.207 63.111 63.100 -0.327 0.000 0.777 123 P CB 0.761 32.287 31.700 -0.290 0.000 0.875 124 A N 2.389 125.149 122.820 -0.101 0.000 2.070 124 A HA -0.132 4.188 4.320 0.000 0.000 0.220 124 A C 1.817 179.380 177.584 -0.036 0.000 1.159 124 A CA 2.121 54.125 52.037 -0.055 0.000 0.656 124 A CB -1.616 17.362 19.000 -0.037 0.000 0.800 124 A HN 0.687 nan 8.150 nan 0.000 0.453 125 T N -3.096 111.439 114.554 -0.032 0.000 3.107 125 T HA 0.553 4.903 4.350 0.000 0.000 0.249 125 T C 0.722 175.415 174.700 -0.011 0.000 1.096 125 T CA 0.409 62.501 62.100 -0.013 0.000 1.012 125 T CB -0.305 68.564 68.868 0.001 0.000 0.977 125 T HN 0.550 nan 8.240 nan 0.000 0.527 126 A N 1.356 124.162 122.820 -0.024 0.000 2.322 126 A HA 0.637 4.957 4.320 0.000 0.000 0.269 126 A C 0.316 177.893 177.584 -0.011 0.000 1.094 126 A CA -0.813 51.215 52.037 -0.015 0.000 0.807 126 A CB -0.015 18.970 19.000 -0.025 0.000 1.047 126 A HN 0.554 nan 8.150 nan 0.000 0.487 127 I N 1.125 121.693 120.570 -0.004 0.000 2.710 127 I HA 0.007 4.177 4.170 0.000 0.000 0.286 127 I C 0.771 176.885 176.117 -0.005 0.000 1.181 127 I CA 0.720 62.019 61.300 -0.003 0.000 1.430 127 I CB 0.407 38.408 38.000 0.002 0.000 1.367 127 I HN 0.809 nan 8.210 nan 0.000 0.577 128 S N 3.547 119.244 115.700 -0.006 0.000 3.682 128 S HA -0.181 4.289 4.470 0.000 0.000 0.354 128 S C 0.330 174.923 174.600 -0.011 0.000 1.034 128 S CA 0.359 58.556 58.200 -0.006 0.000 1.084 128 S CB -1.152 62.046 63.200 -0.003 0.000 0.903 128 S HN 0.891 nan 8.310 nan 0.000 0.470 129 A N 1.429 124.239 122.820 -0.017 0.000 2.511 129 A HA 0.349 4.669 4.320 0.000 0.000 0.242 129 A C 1.291 178.863 177.584 -0.020 0.000 1.069 129 A CA 0.334 52.355 52.037 -0.026 0.000 0.763 129 A CB 0.262 19.243 19.000 -0.033 0.000 1.001 129 A HN 0.583 nan 8.150 nan 0.000 0.498 130 D N 2.640 123.029 120.400 -0.019 0.000 2.333 130 D HA -0.029 4.611 4.640 0.000 0.000 0.208 130 D C 1.499 177.791 176.300 -0.013 0.000 0.984 130 D CA 0.991 54.985 54.000 -0.010 0.000 0.873 130 D CB -0.668 40.133 40.800 0.002 0.000 0.935 130 D HN 0.567 nan 8.370 nan 0.000 0.521 131 G N 2.207 110.995 108.800 -0.020 0.000 2.491 131 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 131 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 131 G C -0.541 174.349 174.900 -0.016 0.000 1.180 131 G CA 0.878 45.967 45.100 -0.018 0.000 0.774 131 G HN 0.329 nan 8.290 nan 0.000 0.562 132 P HA -0.168 nan 4.420 nan 0.000 0.215 132 P C 2.031 179.322 177.300 -0.014 0.000 1.163 132 P CA 1.593 64.684 63.100 -0.014 0.000 0.894 132 P CB -0.116 31.576 31.700 -0.014 0.000 0.791 133 M N -0.856 118.735 119.600 -0.014 0.000 2.175 133 M HA -0.098 4.382 4.480 0.000 0.000 0.264 133 M C 1.454 177.743 176.300 -0.019 0.000 1.063 133 M CA 1.740 57.030 55.300 -0.016 0.000 1.119 133 M CB -1.158 31.433 32.600 -0.015 0.000 1.377 133 M HN -0.202 nan 8.290 nan 0.000 0.415 134 N N 0.278 118.967 118.700 -0.018 0.000 2.120 134 N HA -0.154 4.586 4.740 0.000 0.000 0.188 134 N C 1.659 177.157 175.510 -0.021 0.000 1.024 134 N CA 1.485 54.523 53.050 -0.021 0.000 0.852 134 N CB -0.736 37.741 38.487 -0.017 0.000 1.003 134 N HN 0.354 nan 8.380 nan 0.000 0.424 135 L N 0.784 121.996 121.223 -0.018 0.000 2.017 135 L HA -0.026 4.314 4.340 0.000 0.000 0.208 135 L C 2.057 178.916 176.870 -0.019 0.000 1.073 135 L CA 1.180 56.010 54.840 -0.018 0.000 0.745 135 L CB -0.883 41.166 42.059 -0.015 0.000 0.894 135 L HN 0.062 nan 8.230 nan 0.000 0.432 136 L N -0.224 120.988 121.223 -0.018 0.000 2.012 136 L HA -0.225 4.115 4.340 0.000 0.000 0.210 136 L C 2.438 179.295 176.870 -0.021 0.000 1.073 136 L CA 1.874 56.703 54.840 -0.018 0.000 0.748 136 L CB -0.676 41.373 42.059 -0.017 0.000 0.891 136 L HN 0.406 nan 8.230 nan 0.000 0.431 137 E N -0.854 119.331 120.200 -0.024 0.000 2.077 137 E HA -0.206 4.144 4.350 0.000 0.000 0.193 137 E C 2.178 178.761 176.600 -0.027 0.000 0.989 137 E CA 1.042 57.424 56.400 -0.030 0.000 0.800 137 E CB -0.291 29.387 29.700 -0.036 0.000 0.746 137 E HN 0.640 nan 8.360 nan 0.000 0.452 138 A N 0.908 123.715 122.820 -0.023 0.000 1.883 138 A HA -0.165 4.155 4.320 0.000 0.000 0.217 138 A C 2.497 180.072 177.584 -0.015 0.000 1.186 138 A CA 1.289 53.316 52.037 -0.018 0.000 0.624 138 A CB -0.716 18.271 19.000 -0.021 0.000 0.822 138 A HN 0.124 nan 8.150 nan 0.000 0.444 139 V N 0.005 119.908 119.914 -0.018 0.000 2.343 139 V HA -0.262 3.858 4.120 0.000 0.000 0.247 139 V C 2.643 178.731 176.094 -0.011 0.000 1.051 139 V CA 2.292 64.582 62.300 -0.016 0.000 1.036 139 V CB -0.828 30.985 31.823 -0.017 0.000 0.654 139 V HN 0.664 nan 8.190 nan 0.000 0.451 140 R N -0.092 120.400 120.500 -0.015 0.000 2.083 140 R HA -0.155 4.185 4.340 0.000 0.000 0.237 140 R C 2.230 178.527 176.300 -0.005 0.000 1.137 140 R CA 1.921 58.012 56.100 -0.016 0.000 0.951 140 R CB -0.356 29.928 30.300 -0.027 0.000 0.851 140 R HN 0.397 nan 8.270 nan 0.000 0.434 141 V N 0.982 120.895 119.914 -0.002 0.000 2.343 141 V HA -0.225 3.895 4.120 0.000 0.000 0.247 141 V C 2.467 178.592 176.094 0.052 0.000 1.051 141 V CA 1.949 64.267 62.300 0.031 0.000 1.036 141 V CB -0.743 31.102 31.823 0.035 0.000 0.654 141 V HN 0.558 nan 8.190 nan 0.000 0.451 142 A N 0.295 123.130 122.820 0.026 0.000 2.015 142 A HA -0.024 4.296 4.320 0.000 0.000 0.219 142 A C 2.212 179.806 177.584 0.016 0.000 1.163 142 A CA 1.691 53.739 52.037 0.019 0.000 0.646 142 A CB -0.776 18.221 19.000 -0.004 0.000 0.806 142 A HN 0.568 nan 8.150 nan 0.000 0.448 143 G N -1.371 107.437 108.800 0.012 0.000 3.042 143 G HA2 0.116 4.076 3.960 0.000 0.000 0.212 143 G HA3 0.116 4.076 3.960 0.000 0.000 0.212 143 G C 0.122 175.032 174.900 0.016 0.000 1.166 143 G CA 0.210 45.315 45.100 0.009 0.000 0.767 143 G HN 0.405 nan 8.290 nan 0.000 0.546 144 D N 0.590 121.010 120.400 0.033 0.000 2.249 144 D HA 0.207 4.847 4.640 0.000 0.000 0.246 144 D C 0.943 177.274 176.300 0.053 0.000 1.114 144 D CA -0.412 53.615 54.000 0.046 0.000 0.854 144 D CB 1.469 42.311 40.800 0.070 0.000 1.132 144 D HN -0.051 nan 8.370 nan 0.000 0.461 145 K N 2.550 122.971 120.400 0.036 0.000 2.211 145 K HA -0.194 4.126 4.320 0.000 0.000 0.204 145 K C 1.743 178.359 176.600 0.026 0.000 1.047 145 K CA 1.342 57.643 56.287 0.025 0.000 0.935 145 K CB -0.214 32.295 32.500 0.015 0.000 0.728 145 K HN 0.474 nan 8.250 nan 0.000 0.452 146 Q N 0.448 120.283 119.800 0.058 0.000 2.291 146 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 146 Q C 1.437 177.413 176.000 -0.040 0.000 0.970 146 Q CA 1.183 57.016 55.803 0.050 0.000 0.876 146 Q CB -0.031 28.817 28.738 0.182 0.000 0.935 146 Q HN 0.261 nan 8.270 nan 0.000 0.455 147 S N 0.498 116.234 115.700 0.059 0.000 2.603 147 S HA 0.015 4.485 4.470 0.000 0.000 0.229 147 S C 0.411 174.985 174.600 -0.043 0.000 0.972 147 S CA 0.229 58.440 58.200 0.018 0.000 0.935 147 S CB -0.018 63.276 63.200 0.158 0.000 0.769 147 S HN 0.260 nan 8.310 nan 0.000 0.536 148 R N 0.606 121.083 120.500 -0.038 0.000 2.594 148 R HA 0.390 4.730 4.340 0.000 0.000 0.272 148 R C 1.299 177.579 176.300 -0.033 0.000 1.074 148 R CA 0.488 56.574 56.100 -0.023 0.000 1.105 148 R CB 0.075 30.368 30.300 -0.011 0.000 1.008 148 R HN 0.230 nan 8.270 nan 0.000 0.472 149 G N 1.717 110.520 108.800 0.006 0.000 2.203 149 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 149 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 149 G C 0.619 175.561 174.900 0.071 0.000 1.012 149 G CA 0.474 45.604 45.100 0.049 0.000 0.749 149 G HN 0.670 nan 8.290 nan 0.000 0.512 150 R N -0.186 120.307 120.500 -0.011 0.000 2.362 150 R HA 0.456 4.796 4.340 0.000 0.000 0.227 150 R C 1.486 177.662 176.300 -0.206 0.000 0.905 150 R CA 0.554 56.612 56.100 -0.069 0.000 1.067 150 R CB 0.451 30.670 30.300 -0.136 0.000 1.078 150 R HN 1.446 nan 8.270 nan 0.000 0.516 151 G N 0.598 109.240 108.800 -0.264 0.000 2.710 151 G HA2 -0.232 3.728 3.960 0.000 0.000 0.668 151 G HA3 -0.232 3.728 3.960 0.000 0.000 0.668 151 G C -0.500 174.410 174.900 0.017 0.000 1.320 151 G CA -0.859 44.004 45.100 -0.396 0.000 0.860 151 G HN -0.015 nan 8.290 nan 0.000 0.538 152 V N 1.204 121.284 119.914 0.276 0.000 2.637 152 V HA 0.497 4.617 4.120 0.000 0.000 0.296 152 V C 1.105 177.270 176.094 0.118 0.000 1.046 152 V CA 0.710 63.144 62.300 0.223 0.000 1.066 152 V CB 1.016 33.022 31.823 0.305 0.000 0.968 152 V HN 0.675 nan 8.190 nan 0.000 0.483 153 M N 4.385 124.066 119.600 0.134 0.000 2.662 153 M HA 0.623 5.103 4.480 0.000 0.000 0.310 153 M C -1.169 175.199 176.300 0.113 0.000 1.204 153 M CA -0.819 54.541 55.300 0.099 0.000 0.891 153 M CB 2.407 35.073 32.600 0.110 0.000 1.732 153 M HN 0.287 nan 8.290 nan 0.000 0.467 154 V N 2.394 122.337 119.914 0.048 0.000 2.407 154 V HA 0.426 4.546 4.120 0.000 0.000 0.291 154 V C -0.744 175.330 176.094 -0.034 0.000 1.018 154 V CA -0.747 61.542 62.300 -0.019 0.000 0.842 154 V CB 1.766 33.498 31.823 -0.152 0.000 0.996 154 V HN 0.610 nan 8.190 nan 0.000 0.426 155 V N 6.821 126.713 119.914 -0.036 0.000 2.398 155 V HA 0.652 4.772 4.120 0.000 0.000 0.286 155 V C -0.243 175.804 176.094 -0.078 0.000 1.026 155 V CA -0.427 61.846 62.300 -0.045 0.000 0.868 155 V CB 1.562 33.372 31.823 -0.023 0.000 0.982 155 V HN 0.771 nan 8.190 nan 0.000 0.443 156 I N 4.116 124.639 120.570 -0.078 0.000 2.746 156 I HA 0.351 4.521 4.170 0.000 0.000 0.290 156 I C -0.186 175.910 176.117 -0.036 0.000 1.600 156 I CA -0.373 60.894 61.300 -0.055 0.000 1.019 156 I CB 1.871 39.824 38.000 -0.079 0.000 1.426 156 I HN 0.700 nan 8.210 nan 0.000 0.460 157 N N 4.802 123.490 118.700 -0.019 0.000 2.740 157 N HA -0.196 4.544 4.740 0.000 0.000 0.248 157 N C -0.005 175.458 175.510 -0.079 0.000 1.062 157 N CA 1.609 54.644 53.050 -0.025 0.000 0.704 157 N CB -0.764 37.732 38.487 0.016 0.000 0.968 157 N HN 0.853 nan 8.380 nan 0.000 0.547 158 D N -3.174 117.176 120.400 -0.082 0.000 2.978 158 D HA -0.232 4.408 4.640 0.000 0.000 0.205 158 D C -0.304 175.891 176.300 -0.174 0.000 1.093 158 D CA 1.308 55.246 54.000 -0.103 0.000 1.006 158 D CB -0.519 40.228 40.800 -0.088 0.000 1.116 158 D HN 0.554 nan 8.370 nan 0.000 0.419 159 R N 0.152 120.509 120.500 -0.238 0.000 2.668 159 R HA 0.725 5.066 4.340 0.000 0.000 0.279 159 R C 0.449 176.632 176.300 -0.196 0.000 0.976 159 R CA -0.706 55.151 56.100 -0.405 0.000 0.978 159 R CB 1.143 30.882 30.300 -0.935 0.000 1.133 159 R HN 0.083 nan 8.270 nan 0.000 0.484 160 I N 0.913 121.418 120.570 -0.108 0.000 2.420 160 I HA 0.372 4.542 4.170 0.000 0.000 0.282 160 I C 0.476 176.713 176.117 0.201 0.000 1.019 160 I CA -0.595 60.734 61.300 0.047 0.000 1.130 160 I CB 2.025 40.061 38.000 0.059 0.000 1.262 160 I HN 0.567 nan 8.210 nan 0.000 0.454 161 G N 3.097 112.021 108.800 0.207 0.000 2.432 161 G HA2 0.463 4.423 3.960 0.000 0.000 0.331 161 G HA3 0.463 4.423 3.960 0.000 0.000 0.331 161 G C -0.793 174.183 174.900 0.127 0.000 1.170 161 G CA -0.434 44.818 45.100 0.255 0.000 0.943 161 G HN 0.460 nan 8.290 nan 0.000 0.483 162 S N -0.116 115.641 115.700 0.094 0.000 2.565 162 S HA 0.436 4.906 4.470 0.000 0.000 0.274 162 S C 1.645 176.158 174.600 -0.146 0.000 1.309 162 S CA 0.204 58.370 58.200 -0.056 0.000 1.043 162 S CB 1.121 64.247 63.200 -0.123 0.000 0.939 162 S HN 1.127 nan 8.310 nan 0.000 0.504 163 A N 4.398 127.061 122.820 -0.261 0.000 2.070 163 A HA -0.061 4.259 4.320 0.000 0.000 0.220 163 A C 2.035 179.499 177.584 -0.200 0.000 1.159 163 A CA 1.658 53.568 52.037 -0.211 0.000 0.656 163 A CB -0.525 18.352 19.000 -0.206 0.000 0.800 163 A HN 0.854 nan 8.150 nan 0.000 0.453 164 R N -1.796 118.397 120.500 -0.513 0.000 2.153 164 R HA -0.042 4.298 4.340 0.000 0.000 0.218 164 R C 0.975 176.890 176.300 -0.643 0.000 1.072 164 R CA 1.629 57.357 56.100 -0.620 0.000 0.990 164 R CB -0.416 29.478 30.300 -0.676 0.000 0.889 164 R HN 0.549 nan 8.270 nan 0.000 0.452 165 Y N -1.514 118.629 120.300 -0.262 0.000 2.589 165 Y HA 0.343 4.893 4.550 -0.000 0.000 0.271 165 Y C 0.460 176.252 175.900 -0.180 0.000 1.107 165 Y CA -1.474 56.472 58.100 -0.258 0.000 1.273 165 Y CB -0.229 38.138 38.460 -0.155 0.000 1.266 165 Y HN -0.102 nan 8.280 nan 0.000 0.504 166 I N 0.724 121.351 120.570 0.095 0.000 2.813 166 I HA 0.225 4.395 4.170 0.000 0.000 0.287 166 I C 0.494 176.748 176.117 0.227 0.000 1.196 166 I CA 0.879 62.279 61.300 0.167 0.000 1.421 166 I CB 0.622 38.744 38.000 0.204 0.000 1.365 166 I HN 0.132 nan 8.210 nan 0.000 0.591 167 T N 5.964 120.664 114.554 0.245 0.000 2.840 167 T HA 0.277 4.627 4.350 0.000 0.000 0.317 167 T C -1.116 173.543 174.700 -0.069 0.000 1.401 167 T CA -0.954 61.252 62.100 0.178 0.000 1.028 167 T CB 0.791 69.715 68.868 0.093 0.000 1.317 167 T HN 0.619 nan 8.240 nan 0.000 0.495 168 K N 2.245 122.467 120.400 -0.297 0.000 2.292 168 K HA 0.327 4.647 4.320 0.000 0.000 0.290 168 K C 1.327 177.740 176.600 -0.311 0.000 1.083 168 K CA 0.153 56.019 56.287 -0.701 0.000 0.918 168 K CB 0.350 32.491 32.500 -0.599 0.000 1.089 168 K HN 0.728 nan 8.250 nan 0.000 0.473 169 T N 0.514 114.911 114.554 -0.262 0.000 3.037 169 T HA 0.058 4.408 4.350 0.000 0.000 0.251 169 T C 0.512 175.147 174.700 -0.108 0.000 1.079 169 T CA -0.094 61.926 62.100 -0.134 0.000 1.067 169 T CB 0.070 68.885 68.868 -0.089 0.000 0.948 169 T HN 0.415 nan 8.240 nan 0.000 0.496 170 N N -0.157 118.462 118.700 -0.135 0.000 2.238 170 N HA 0.571 5.311 4.740 0.000 0.000 0.302 170 N C 0.767 176.225 175.510 -0.087 0.000 1.072 170 N CA 0.050 53.049 53.050 -0.085 0.000 0.792 170 N CB 2.205 40.657 38.487 -0.058 0.000 1.425 170 N HN 0.103 nan 8.380 nan 0.000 0.478 171 A N 1.559 124.349 122.820 -0.051 0.000 2.014 171 A HA 0.030 4.350 4.320 0.000 0.000 0.218 171 A C 1.088 178.668 177.584 -0.006 0.000 1.163 171 A CA 1.410 53.427 52.037 -0.033 0.000 0.652 171 A CB 0.058 19.044 19.000 -0.024 0.000 0.808 171 A HN 0.612 nan 8.150 nan 0.000 0.449 172 S N -1.538 114.161 115.700 -0.001 0.000 2.817 172 S HA 0.098 4.568 4.470 0.000 0.000 0.262 172 S C 0.584 175.201 174.600 0.028 0.000 1.051 172 S CA 0.225 58.441 58.200 0.026 0.000 1.185 172 S CB 0.220 63.438 63.200 0.030 0.000 1.152 172 S HN 0.714 nan 8.310 nan 0.000 0.653 173 T N 0.530 115.091 114.554 0.012 0.000 2.882 173 T HA 0.541 4.891 4.350 0.000 0.000 0.287 173 T C 1.230 175.952 174.700 0.037 0.000 1.014 173 T CA -0.651 61.461 62.100 0.020 0.000 1.049 173 T CB 0.611 69.486 68.868 0.012 0.000 1.001 173 T HN 0.049 nan 8.240 nan 0.000 0.525 174 L N 0.637 121.887 121.223 0.045 0.000 2.217 174 L HA 0.039 4.379 4.340 0.000 0.000 0.211 174 L C 1.912 178.835 176.870 0.089 0.000 1.107 174 L CA 1.032 55.910 54.840 0.064 0.000 0.783 174 L CB -0.408 41.677 42.059 0.044 0.000 0.919 174 L HN 0.808 nan 8.230 nan 0.000 0.442 175 D N -1.833 118.609 120.400 0.070 0.000 2.395 175 D HA -0.081 4.559 4.640 0.000 0.000 0.226 175 D C 1.622 177.977 176.300 0.091 0.000 1.146 175 D CA 0.253 54.308 54.000 0.091 0.000 0.830 175 D CB 0.113 40.955 40.800 0.069 0.000 0.958 175 D HN 0.000 nan 8.370 nan 0.000 0.501 176 T N -0.322 114.260 114.554 0.047 0.000 2.759 176 T HA -0.131 4.219 4.350 0.000 0.000 0.269 176 T C 0.302 174.911 174.700 -0.152 0.000 1.042 176 T CA 0.618 62.667 62.100 -0.085 0.000 1.140 176 T CB -0.457 68.290 68.868 -0.202 0.000 0.864 176 T HN 0.080 nan 8.240 nan 0.000 0.455 177 F N 2.822 122.827 119.950 0.092 0.000 2.466 177 F HA 0.463 4.989 4.527 -0.000 0.000 0.363 177 F C 0.941 176.856 175.800 0.192 0.000 1.109 177 F CA -0.248 57.824 58.000 0.120 0.000 1.161 177 F CB 0.405 39.479 39.000 0.123 0.000 1.117 177 F HN -0.016 nan 8.300 nan 0.000 0.539 178 R N 1.810 122.425 120.500 0.193 0.000 2.799 178 R HA 0.831 5.171 4.340 0.000 0.000 0.270 178 R C -1.278 174.972 176.300 -0.083 0.000 1.010 178 R CA -1.345 54.773 56.100 0.032 0.000 0.916 178 R CB 1.962 32.260 30.300 -0.003 0.000 1.228 178 R HN 0.471 nan 8.270 nan 0.000 0.469 179 A N 1.354 124.010 122.820 -0.273 0.000 3.030 179 A HA 0.282 4.602 4.320 0.000 0.000 0.335 179 A C -0.076 177.357 177.584 -0.251 0.000 1.089 179 A CA -0.684 51.224 52.037 -0.214 0.000 0.807 179 A CB -0.230 18.652 19.000 -0.196 0.000 1.099 179 A HN 0.977 nan 8.150 nan 0.000 0.474 180 N N 0.669 119.263 118.700 -0.177 0.000 2.049 180 N HA -0.244 4.496 4.740 0.000 0.000 0.198 180 N C 1.276 176.692 175.510 -0.157 0.000 1.030 180 N CA 2.111 55.072 53.050 -0.147 0.000 0.870 180 N CB 0.103 38.529 38.487 -0.102 0.000 1.045 180 N HN 0.659 nan 8.380 nan 0.000 0.434 181 E N 0.158 120.253 120.200 -0.175 0.000 2.318 181 E HA -0.047 4.303 4.350 0.000 0.000 0.193 181 E C 1.024 177.477 176.600 -0.245 0.000 0.998 181 E CA 0.769 57.060 56.400 -0.182 0.000 0.859 181 E CB 0.209 29.807 29.700 -0.171 0.000 0.812 181 E HN 0.470 nan 8.360 nan 0.000 0.492 182 E N -0.055 119.943 120.200 -0.338 0.000 2.460 182 E HA 0.234 4.584 4.350 0.000 0.000 0.200 182 E C 0.811 177.262 176.600 -0.248 0.000 1.011 182 E CA 0.447 56.590 56.400 -0.428 0.000 0.912 182 E CB 0.653 29.774 29.700 -0.965 0.000 0.953 182 E HN 0.210 nan 8.360 nan 0.000 0.494 183 G N 0.344 108.992 108.800 -0.252 0.000 2.749 183 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 183 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 183 G C -0.779 173.977 174.900 -0.239 0.000 1.364 183 G CA -0.387 44.561 45.100 -0.253 0.000 0.888 183 G HN 0.131 nan 8.290 nan 0.000 0.566 184 Y N -0.755 119.580 120.300 0.059 0.000 2.403 184 Y HA 0.583 5.133 4.550 0.000 0.000 0.323 184 Y C 1.801 177.770 175.900 0.114 0.000 1.226 184 Y CA -0.742 57.410 58.100 0.087 0.000 1.235 184 Y CB 1.133 39.634 38.460 0.068 0.000 1.248 184 Y HN 0.390 nan 8.280 nan 0.000 0.489 185 L N 0.961 122.378 121.223 0.324 0.000 2.156 185 L HA 0.127 4.468 4.340 0.000 0.000 0.208 185 L C 1.012 178.082 176.870 0.332 0.000 1.095 185 L CA 1.181 56.201 54.840 0.299 0.000 0.770 185 L CB -0.336 41.905 42.059 0.304 0.000 0.914 185 L HN 0.859 nan 8.230 nan 0.000 0.439 186 G N -1.165 107.778 108.800 0.237 0.000 2.495 186 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 186 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 186 G C -1.764 173.124 174.900 -0.019 0.000 1.397 186 G CA 0.069 45.219 45.100 0.083 0.000 0.790 186 G HN -0.128 nan 8.290 nan 0.000 0.486 187 V N -2.441 117.442 119.914 -0.052 0.000 3.078 187 V HA 0.865 4.985 4.120 0.000 0.000 0.311 187 V C -0.791 175.288 176.094 -0.025 0.000 1.138 187 V CA -1.238 61.014 62.300 -0.080 0.000 1.007 187 V CB 1.882 33.658 31.823 -0.079 0.000 1.045 187 V HN 0.794 nan 8.190 nan 0.000 0.432 188 I N 4.150 124.694 120.570 -0.042 0.000 2.382 188 I HA 0.559 4.729 4.170 0.000 0.000 0.285 188 I C -1.028 175.107 176.117 0.030 0.000 1.007 188 I CA -0.342 60.955 61.300 -0.005 0.000 1.142 188 I CB 1.527 39.493 38.000 -0.055 0.000 1.289 188 I HN 0.396 nan 8.210 nan 0.000 0.453 189 I N 4.857 125.504 120.570 0.128 0.000 2.499 189 I HA 0.362 4.532 4.170 0.000 0.000 0.288 189 I C 0.912 177.105 176.117 0.127 0.000 1.048 189 I CA -0.568 60.789 61.300 0.094 0.000 1.062 189 I CB 1.338 39.361 38.000 0.038 0.000 1.238 189 I HN 0.831 nan 8.210 nan 0.000 0.426 190 G N 6.236 115.070 108.800 0.057 0.000 2.295 190 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 190 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 190 G C 0.568 175.486 174.900 0.030 0.000 1.055 190 G CA 0.466 45.594 45.100 0.046 0.000 0.922 190 G HN 0.815 nan 8.290 nan 0.000 0.503 191 N N -1.933 116.773 118.700 0.011 0.000 2.741 191 N HA -0.199 4.541 4.740 0.000 0.000 0.250 191 N C 0.380 175.867 175.510 -0.038 0.000 1.115 191 N CA 2.013 55.054 53.050 -0.014 0.000 0.724 191 N CB -0.577 37.902 38.487 -0.013 0.000 1.090 191 N HN 1.124 nan 8.380 nan 0.000 0.558 192 R N 0.446 120.921 120.500 -0.043 0.000 2.686 192 R HA 0.591 4.931 4.340 0.000 0.000 0.283 192 R C -0.678 175.483 176.300 -0.231 0.000 0.978 192 R CA -0.593 55.409 56.100 -0.163 0.000 0.897 192 R CB 1.235 31.401 30.300 -0.223 0.000 1.192 192 R HN 0.059 nan 8.270 nan 0.000 0.457 193 I N 4.150 124.524 120.570 -0.328 0.000 2.353 193 I HA 0.241 4.411 4.170 0.000 0.000 0.293 193 I C -0.921 174.901 176.117 -0.491 0.000 0.992 193 I CA -0.648 60.445 61.300 -0.345 0.000 1.268 193 I CB 1.072 38.862 38.000 -0.349 0.000 1.387 193 I HN 0.592 nan 8.210 nan 0.000 0.478 194 Y N 5.779 125.940 120.300 -0.232 0.000 2.464 194 Y HA 0.360 4.910 4.550 0.000 0.000 0.326 194 Y C -0.548 175.261 175.900 -0.151 0.000 0.969 194 Y CA -0.668 57.355 58.100 -0.128 0.000 1.270 194 Y CB 0.582 39.002 38.460 -0.068 0.000 1.103 194 Y HN 0.352 nan 8.280 nan 0.000 0.491 195 Y N 2.557 122.928 120.300 0.118 0.000 2.335 195 Y HA 0.132 4.683 4.550 0.001 0.000 0.331 195 Y C 1.108 177.073 175.900 0.109 0.000 1.094 195 Y CA -0.095 58.064 58.100 0.098 0.000 1.253 195 Y CB 1.176 39.672 38.460 0.060 0.000 1.203 195 Y HN 0.649 nan 8.280 nan 0.000 0.508 196 Q N 1.214 121.191 119.800 0.295 0.000 2.511 196 Q HA 0.200 4.540 4.340 0.000 0.000 0.236 196 Q C -0.206 175.894 176.000 0.167 0.000 0.893 196 Q CA 0.273 56.194 55.803 0.197 0.000 0.947 196 Q CB 0.736 29.573 28.738 0.165 0.000 1.110 196 Q HN 0.563 nan 8.270 nan 0.000 0.591 197 N N 0.296 119.108 118.700 0.187 0.000 2.509 197 N HA 0.454 5.194 4.740 0.000 0.000 0.280 197 N C -1.235 174.351 175.510 0.127 0.000 1.306 197 N CA -0.504 52.631 53.050 0.142 0.000 0.782 197 N CB 1.933 40.505 38.487 0.141 0.000 1.493 197 N HN -0.073 nan 8.380 nan 0.000 0.498 198 R N 0.897 121.460 120.500 0.104 0.000 2.532 198 R HA 0.459 4.799 4.340 0.000 0.000 0.297 198 R C -0.054 176.324 176.300 0.130 0.000 0.984 198 R CA -0.699 55.454 56.100 0.087 0.000 0.884 198 R CB 1.918 32.252 30.300 0.057 0.000 1.182 198 R HN 0.613 nan 8.270 nan 0.000 0.442 199 I N -0.893 119.769 120.570 0.154 0.000 2.692 199 I HA 0.156 4.326 4.170 0.000 0.000 0.284 199 I C 0.046 176.271 176.117 0.180 0.000 1.159 199 I CA 0.090 61.514 61.300 0.206 0.000 1.423 199 I CB 0.727 38.809 38.000 0.137 0.000 1.380 199 I HN 0.456 nan 8.210 nan 0.000 0.580 200 D N 5.458 125.966 120.400 0.181 0.000 3.110 200 D HA 0.260 4.900 4.640 0.000 0.000 0.254 200 D C -0.666 175.700 176.300 0.110 0.000 1.283 200 D CA -0.020 54.052 54.000 0.121 0.000 0.944 200 D CB 0.127 40.986 40.800 0.099 0.000 1.066 200 D HN 0.408 nan 8.370 nan 0.000 0.496 201 K N 0.357 120.827 120.400 0.116 0.000 2.512 201 K HA 0.342 4.662 4.320 0.000 0.000 0.263 201 K C -0.649 175.952 176.600 0.003 0.000 0.966 201 K CA -1.055 55.275 56.287 0.072 0.000 0.851 201 K CB 1.756 34.333 32.500 0.128 0.000 1.395 201 K HN 0.003 nan 8.250 nan 0.000 0.440 202 L N 2.266 123.374 121.223 -0.193 0.000 2.417 202 L HA 0.283 4.623 4.340 0.000 0.000 0.268 202 L C 0.162 176.941 176.870 -0.151 0.000 1.158 202 L CA 0.711 55.330 54.840 -0.367 0.000 0.819 202 L CB -0.133 41.474 42.059 -0.753 0.000 1.112 202 L HN 0.793 nan 8.230 nan 0.000 0.458 203 H N -1.255 117.742 119.070 -0.121 0.000 2.917 203 H HA 0.480 5.036 4.556 0.000 0.000 0.299 203 H C 0.446 175.661 175.328 -0.188 0.000 1.418 203 H CA -0.709 55.193 56.048 -0.244 0.000 1.138 203 H CB 0.022 29.393 29.762 -0.651 0.000 1.830 203 H HN 0.633 nan 8.280 nan 0.000 0.514 204 T N -2.091 112.453 114.554 -0.017 0.000 11.819 204 T HA -0.415 3.935 4.350 0.000 0.000 0.359 204 T C 1.861 176.545 174.700 -0.025 0.000 1.503 204 T CA 4.035 66.142 62.100 0.013 0.000 2.035 204 T CB -2.462 66.475 68.868 0.114 0.000 2.410 204 T HN 1.673 nan 8.240 nan 0.000 0.441 205 T N -0.727 113.814 114.554 -0.023 0.000 2.996 205 T HA -0.061 4.289 4.350 0.000 0.000 0.271 205 T C 1.752 176.405 174.700 -0.079 0.000 1.126 205 T CA 1.815 63.889 62.100 -0.045 0.000 1.103 205 T CB -0.389 68.458 68.868 -0.035 0.000 0.870 205 T HN 0.761 nan 8.240 nan 0.000 0.528 206 R N 0.338 120.764 120.500 -0.124 0.000 2.472 206 R HA 0.359 4.699 4.340 0.000 0.000 0.279 206 R C 0.475 176.724 176.300 -0.085 0.000 0.953 206 R CA -0.105 55.913 56.100 -0.136 0.000 1.088 206 R CB 0.478 30.644 30.300 -0.223 0.000 1.197 206 R HN 0.332 nan 8.270 nan 0.000 0.536 207 S N -0.453 115.227 115.700 -0.034 0.000 2.562 207 S HA 0.111 4.581 4.470 0.000 0.000 0.275 207 S C 1.293 175.806 174.600 -0.145 0.000 1.281 207 S CA -0.635 57.588 58.200 0.040 0.000 1.045 207 S CB 1.542 64.784 63.200 0.069 0.000 0.962 207 S HN 0.147 nan 8.310 nan 0.000 0.503 208 V N 2.386 122.073 119.914 -0.378 0.000 3.406 208 V HA 0.394 4.514 4.120 0.000 0.000 0.263 208 V C 0.163 175.941 176.094 -0.526 0.000 1.172 208 V CA 0.196 62.224 62.300 -0.453 0.000 1.140 208 V CB -1.184 30.335 31.823 -0.507 0.000 0.784 208 V HN 0.681 nan 8.190 nan 0.000 0.467 209 F N 2.647 122.423 119.950 -0.290 0.000 2.490 209 F HA 0.441 4.968 4.527 0.000 0.000 0.357 209 F C 0.547 176.230 175.800 -0.196 0.000 1.166 209 F CA -0.581 57.241 58.000 -0.297 0.000 1.116 209 F CB -0.310 38.419 39.000 -0.452 0.000 1.171 209 F HN 0.078 nan 8.300 nan 0.000 0.576 210 D N 3.195 123.601 120.400 0.011 0.000 2.280 210 D HA 0.284 4.924 4.640 0.000 0.000 0.236 210 D C 0.333 176.652 176.300 0.031 0.000 1.082 210 D CA -0.192 53.812 54.000 0.007 0.000 0.834 210 D CB 1.827 42.623 40.800 -0.006 0.000 1.100 210 D HN 0.343 nan 8.370 nan 0.000 0.486 211 V N 1.681 121.618 119.914 0.039 0.000 3.176 211 V HA 0.404 4.524 4.120 0.000 0.000 0.332 211 V C 0.711 176.846 176.094 0.069 0.000 1.414 211 V CA -0.621 61.720 62.300 0.068 0.000 1.133 211 V CB -0.541 31.352 31.823 0.118 0.000 1.088 211 V HN 0.283 nan 8.190 nan 0.000 0.473 212 R N 1.501 122.030 120.500 0.049 0.000 2.522 212 R HA 0.435 4.775 4.340 0.000 0.000 0.284 212 R C 1.532 177.858 176.300 0.043 0.000 1.032 212 R CA 1.017 57.144 56.100 0.044 0.000 1.049 212 R CB 0.433 30.752 30.300 0.030 0.000 0.956 212 R HN 0.748 nan 8.270 nan 0.000 0.422 213 G N 2.390 111.217 108.800 0.044 0.000 2.234 213 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 213 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 213 G C 0.307 175.233 174.900 0.044 0.000 0.987 213 G CA -0.214 44.910 45.100 0.040 0.000 0.625 213 G HN 0.447 nan 8.290 nan 0.000 0.532 214 L N 1.078 122.334 121.223 0.055 0.000 2.461 214 L HA 0.432 4.772 4.340 0.000 0.000 0.272 214 L C 1.948 178.851 176.870 0.056 0.000 1.197 214 L CA 0.844 55.719 54.840 0.059 0.000 0.836 214 L CB 0.979 43.084 42.059 0.077 0.000 1.105 214 L HN 0.406 nan 8.230 nan 0.000 0.477 215 T N -3.693 110.890 114.554 0.048 0.000 2.959 215 T HA 0.166 4.516 4.350 0.000 0.000 0.254 215 T C 0.406 175.129 174.700 0.038 0.000 1.003 215 T CA 0.224 62.348 62.100 0.040 0.000 0.950 215 T CB 0.370 69.257 68.868 0.031 0.000 1.090 215 T HN 0.635 nan 8.240 nan 0.000 0.503 216 S N 0.215 115.943 115.700 0.046 0.000 2.596 216 S HA 0.786 5.256 4.470 0.000 0.000 0.270 216 S C -1.524 173.113 174.600 0.062 0.000 1.155 216 S CA -1.062 57.166 58.200 0.045 0.000 0.827 216 S CB 1.539 64.762 63.200 0.038 0.000 1.130 216 S HN 0.272 nan 8.310 nan 0.000 0.467 217 L N 0.522 121.784 121.223 0.064 0.000 2.301 217 L HA 0.659 4.999 4.340 0.000 0.000 0.264 217 L C -2.513 174.397 176.870 0.066 0.000 1.016 217 L CA -2.538 52.350 54.840 0.079 0.000 0.821 217 L CB 1.610 43.737 42.059 0.114 0.000 1.346 217 L HN 0.506 nan 8.230 nan 0.000 0.429 218 P HA 0.057 nan 4.420 nan 0.000 0.266 218 P C -1.065 176.273 177.300 0.063 0.000 1.195 218 P CA -0.255 62.883 63.100 0.062 0.000 0.768 218 P CB 0.434 32.172 31.700 0.064 0.000 0.838 219 K N 2.258 122.694 120.400 0.059 0.000 2.349 219 K HA 0.344 4.664 4.320 0.000 0.000 0.288 219 K C -1.113 175.524 176.600 0.061 0.000 1.058 219 K CA -0.302 56.020 56.287 0.058 0.000 0.953 219 K CB 0.175 32.710 32.500 0.058 0.000 0.997 219 K HN 0.159 nan 8.250 nan 0.000 0.477 220 V N 4.356 124.307 119.914 0.062 0.000 2.638 220 V HA 0.297 4.417 4.120 0.000 0.000 0.306 220 V C -0.751 175.376 176.094 0.055 0.000 1.052 220 V CA -0.982 61.357 62.300 0.065 0.000 0.885 220 V CB 1.922 33.794 31.823 0.081 0.000 0.999 220 V HN 0.822 nan 8.190 nan 0.000 0.424 221 D N 2.957 123.384 120.400 0.045 0.000 2.374 221 D HA 0.676 5.316 4.640 0.000 0.000 0.239 221 D C -0.672 175.649 176.300 0.034 0.000 0.991 221 D CA -0.292 53.725 54.000 0.028 0.000 0.960 221 D CB 2.648 43.449 40.800 0.003 0.000 1.284 221 D HN 0.335 nan 8.370 nan 0.000 0.512 222 I N 1.210 121.798 120.570 0.030 0.000 2.465 222 I HA 0.338 4.508 4.170 0.000 0.000 0.291 222 I C -0.568 175.572 176.117 0.037 0.000 1.014 222 I CA -0.650 60.680 61.300 0.050 0.000 1.093 222 I CB 1.616 39.658 38.000 0.069 0.000 1.267 222 I HN 0.008 nan 8.210 nan 0.000 0.431 223 L N 5.566 126.818 121.223 0.049 0.000 2.346 223 L HA 0.474 4.814 4.340 0.000 0.000 0.274 223 L C -0.821 176.168 176.870 0.197 0.000 1.007 223 L CA -0.880 53.987 54.840 0.045 0.000 0.818 223 L CB 1.980 43.924 42.059 -0.192 0.000 1.284 223 L HN 0.428 nan 8.230 nan 0.000 0.424 224 Y N 0.636 120.993 120.300 0.095 0.000 2.326 224 Y HA 0.562 5.112 4.550 -0.000 0.000 0.324 224 Y C 0.589 176.652 175.900 0.270 0.000 1.291 224 Y CA -0.249 57.931 58.100 0.134 0.000 1.348 224 Y CB 1.791 40.338 38.460 0.145 0.000 1.294 224 Y HN 0.505 nan 8.280 nan 0.000 0.525 225 G N 3.063 111.792 108.800 -0.118 0.000 2.544 225 G HA2 0.551 4.511 3.960 0.000 0.000 0.313 225 G HA3 0.551 4.511 3.960 0.000 0.000 0.313 225 G C -2.156 172.836 174.900 0.153 0.000 1.316 225 G CA -0.441 44.677 45.100 0.030 0.000 0.944 225 G HN 0.682 nan 8.290 nan 0.000 0.489 226 Y N -1.468 118.876 120.300 0.073 0.000 2.818 226 Y HA 0.526 5.077 4.550 0.000 0.000 0.341 226 Y C -0.342 175.607 175.900 0.083 0.000 1.283 226 Y CA -1.597 56.552 58.100 0.082 0.000 1.075 226 Y CB 0.534 39.096 38.460 0.170 0.000 1.370 226 Y HN 0.469 nan 8.280 nan 0.000 0.448 227 Q N 1.703 121.625 119.800 0.204 0.000 2.300 227 Q HA 0.136 4.476 4.340 0.000 0.000 0.280 227 Q C -0.700 175.331 176.000 0.051 0.000 1.033 227 Q CA 1.285 57.144 55.803 0.093 0.000 0.903 227 Q CB 0.080 28.892 28.738 0.124 0.000 1.195 227 Q HN 0.745 nan 8.270 nan 0.000 0.386 228 D N 1.010 121.385 120.400 -0.043 0.000 3.068 228 D HA -0.135 4.505 4.640 0.000 0.000 0.218 228 D C -0.711 175.474 176.300 -0.191 0.000 1.145 228 D CA 1.141 55.115 54.000 -0.043 0.000 0.896 228 D CB -0.885 39.958 40.800 0.073 0.000 1.105 228 D HN 0.750 nan 8.370 nan 0.000 0.423 229 D N 0.748 120.842 120.400 -0.510 0.000 2.488 229 D HA 0.145 4.785 4.640 0.000 0.000 0.238 229 D C -2.130 174.027 176.300 -0.239 0.000 1.138 229 D CA -0.719 52.855 54.000 -0.710 0.000 0.873 229 D CB 0.313 40.694 40.800 -0.699 0.000 1.183 229 D HN 0.120 nan 8.370 nan 0.000 0.458 230 P HA 0.120 nan 4.420 nan 0.000 0.284 230 P C 0.217 177.455 177.300 -0.103 0.000 1.253 230 P CA -0.423 62.594 63.100 -0.139 0.000 0.800 230 P CB 1.587 33.092 31.700 -0.325 0.000 0.961 231 E N 2.680 122.883 120.200 0.004 0.000 2.216 231 E HA -0.183 4.167 4.350 0.000 0.000 0.192 231 E C 1.418 178.105 176.600 0.144 0.000 0.988 231 E CA 0.700 57.145 56.400 0.075 0.000 0.834 231 E CB -0.439 29.269 29.700 0.013 0.000 0.772 231 E HN 0.539 nan 8.360 nan 0.000 0.479 232 Y N -0.089 120.289 120.300 0.130 0.000 2.384 232 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 232 Y C 1.648 177.616 175.900 0.114 0.000 1.152 232 Y CA 0.679 58.844 58.100 0.109 0.000 1.258 232 Y CB -0.540 37.964 38.460 0.074 0.000 0.979 232 Y HN -0.004 nan 8.280 nan 0.000 0.549 233 L N -1.050 119.962 121.223 -0.352 0.000 2.156 233 L HA -0.158 4.182 4.340 0.000 0.000 0.208 233 L C 1.937 178.733 176.870 -0.124 0.000 1.095 233 L CA 1.174 55.859 54.840 -0.258 0.000 0.770 233 L CB -0.555 41.263 42.059 -0.402 0.000 0.914 233 L HN 0.232 nan 8.230 nan 0.000 0.439 234 Y N -0.069 120.197 120.300 -0.057 0.000 2.263 234 Y HA -0.201 4.349 4.550 0.000 0.000 0.292 234 Y C 2.468 178.387 175.900 0.031 0.000 1.130 234 Y CA 0.923 59.014 58.100 -0.015 0.000 1.179 234 Y CB -0.375 38.060 38.460 -0.041 0.000 0.998 234 Y HN 0.191 nan 8.280 nan 0.000 0.532 235 D N -0.020 120.510 120.400 0.216 0.000 2.104 235 D HA -0.197 4.443 4.640 0.000 0.000 0.194 235 D C 2.296 178.701 176.300 0.174 0.000 0.994 235 D CA 1.520 55.623 54.000 0.173 0.000 0.830 235 D CB -0.526 40.379 40.800 0.174 0.000 0.959 235 D HN 0.342 nan 8.370 nan 0.000 0.452 236 A N 1.308 124.238 122.820 0.183 0.000 1.908 236 A HA -0.093 4.227 4.320 0.000 0.000 0.218 236 A C 2.357 180.055 177.584 0.190 0.000 1.181 236 A CA 2.461 54.615 52.037 0.195 0.000 0.627 236 A CB -0.753 18.325 19.000 0.131 0.000 0.818 236 A HN 0.253 nan 8.150 nan 0.000 0.445 237 A N 0.102 122.974 122.820 0.087 0.000 1.858 237 A HA -0.111 4.209 4.320 0.000 0.000 0.216 237 A C 2.129 179.793 177.584 0.134 0.000 1.190 237 A CA 1.592 53.669 52.037 0.066 0.000 0.617 237 A CB -0.724 18.277 19.000 0.001 0.000 0.827 237 A HN 0.502 nan 8.150 nan 0.000 0.443 238 I N -0.324 120.322 120.570 0.127 0.000 2.208 238 I HA -0.338 3.832 4.170 0.000 0.000 0.245 238 I C 2.796 178.981 176.117 0.113 0.000 1.097 238 I CA 1.940 63.307 61.300 0.111 0.000 1.363 238 I CB -0.436 37.624 38.000 0.101 0.000 1.051 238 I HN 0.570 nan 8.210 nan 0.000 0.413 239 Q N 0.604 120.492 119.800 0.147 0.000 2.291 239 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 239 Q C 0.901 176.890 176.000 -0.018 0.000 0.976 239 Q CA 1.492 57.343 55.803 0.079 0.000 0.875 239 Q CB 0.014 28.811 28.738 0.099 0.000 0.927 239 Q HN 0.603 nan 8.270 nan 0.000 0.450 240 H N -1.234 117.858 119.070 0.037 0.000 2.524 240 H HA 0.306 4.862 4.556 0.000 0.000 0.299 240 H C 0.494 175.840 175.328 0.030 0.000 1.074 240 H CA 0.441 56.508 56.048 0.032 0.000 1.115 240 H CB 0.598 30.379 29.762 0.031 0.000 1.522 240 H HN 0.411 nan 8.280 nan 0.000 0.543 241 G N 1.090 109.947 108.800 0.095 0.000 2.249 241 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 241 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 241 G C 0.472 175.417 174.900 0.075 0.000 1.036 241 G CA 0.386 45.528 45.100 0.070 0.000 0.824 241 G HN 0.509 nan 8.290 nan 0.000 0.504 242 V N -3.213 116.752 119.914 0.085 0.000 2.811 242 V HA 0.603 4.723 4.120 0.000 0.000 0.302 242 V C 1.311 177.443 176.094 0.063 0.000 1.063 242 V CA -0.056 62.287 62.300 0.071 0.000 1.088 242 V CB 1.426 33.288 31.823 0.066 0.000 0.982 242 V HN 0.067 nan 8.190 nan 0.000 0.485 243 K N 2.497 122.933 120.400 0.061 0.000 2.334 243 K HA 0.341 4.661 4.320 0.000 0.000 0.195 243 K C 0.647 177.282 176.600 0.060 0.000 1.045 243 K CA 1.038 57.359 56.287 0.058 0.000 1.004 243 K CB 0.789 33.324 32.500 0.059 0.000 0.837 243 K HN 1.020 nan 8.250 nan 0.000 0.510 244 G N 0.468 109.307 108.800 0.064 0.000 2.718 244 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 244 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 244 G C -1.374 173.565 174.900 0.066 0.000 1.421 244 G CA -0.619 44.520 45.100 0.065 0.000 0.902 244 G HN -0.025 nan 8.290 nan 0.000 0.501 245 I N 0.855 121.465 120.570 0.067 0.000 2.466 245 I HA 0.376 4.546 4.170 0.000 0.000 0.289 245 I C -0.553 175.618 176.117 0.089 0.000 1.026 245 I CA -1.095 60.247 61.300 0.070 0.000 1.078 245 I CB 2.417 40.462 38.000 0.075 0.000 1.249 245 I HN 0.116 nan 8.210 nan 0.000 0.429 246 V N 6.289 126.261 119.914 0.097 0.000 2.394 246 V HA 0.233 4.353 4.120 0.000 0.000 0.282 246 V C -0.873 175.316 176.094 0.159 0.000 1.031 246 V CA -0.623 61.748 62.300 0.118 0.000 0.881 246 V CB 1.431 33.324 31.823 0.117 0.000 0.982 246 V HN 0.478 nan 8.190 nan 0.000 0.451 247 Y N 4.670 124.986 120.300 0.027 0.000 2.335 247 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 247 Y C 0.385 176.286 175.900 0.003 0.000 0.987 247 Y CA -1.321 56.794 58.100 0.025 0.000 1.140 247 Y CB 1.297 39.789 38.460 0.054 0.000 1.173 247 Y HN 0.652 nan 8.280 nan 0.000 0.486 248 A N 6.060 128.636 122.820 -0.407 0.000 3.015 248 A HA 0.513 4.833 4.320 0.000 0.000 0.293 248 A C 0.754 177.762 177.584 -0.961 0.000 1.572 248 A CA 0.096 51.842 52.037 -0.485 0.000 1.274 248 A CB -1.185 17.663 19.000 -0.255 0.000 1.156 248 A HN 1.009 nan 8.150 nan 0.000 0.562 249 G N 0.927 109.011 108.800 -1.193 0.000 2.634 249 G HA2 0.434 4.394 3.960 0.000 0.000 0.255 249 G HA3 0.434 4.394 3.960 0.000 0.000 0.255 249 G C 0.227 174.847 174.900 -0.468 0.000 1.205 249 G CA -0.664 43.758 45.100 -1.130 0.000 0.884 249 G HN 0.619 nan 8.290 nan 0.000 0.549 250 M N 1.222 120.680 119.600 -0.236 0.000 2.217 250 M HA 0.358 4.838 4.480 0.000 0.000 0.354 250 M C 1.405 177.660 176.300 -0.075 0.000 1.225 250 M CA 1.109 56.335 55.300 -0.124 0.000 1.137 250 M CB 0.690 33.272 32.600 -0.031 0.000 1.576 250 M HN 1.055 nan 8.290 nan 0.000 0.461 251 G N 2.145 110.906 108.800 -0.066 0.000 2.634 251 G HA2 -0.310 3.650 3.960 0.000 0.000 0.309 251 G HA3 -0.310 3.650 3.960 0.000 0.000 0.309 251 G C 0.282 175.159 174.900 -0.038 0.000 1.265 251 G CA 0.157 45.233 45.100 -0.039 0.000 0.998 251 G HN 1.108 nan 8.290 nan 0.000 0.551 252 A N 0.822 123.634 122.820 -0.013 0.000 3.033 252 A HA 0.612 4.932 4.320 0.000 0.000 0.250 252 A C 1.980 179.574 177.584 0.017 0.000 1.633 252 A CA 1.405 53.441 52.037 -0.001 0.000 1.290 252 A CB -1.385 17.619 19.000 0.008 0.000 1.048 252 A HN 2.821 nan 8.150 nan 0.000 0.648 253 G N -0.022 108.781 108.800 0.005 0.000 2.198 253 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 253 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 253 G C 0.322 175.322 174.900 0.168 0.000 1.025 253 G CA 0.348 45.492 45.100 0.074 0.000 0.769 253 G HN 0.758 nan 8.290 nan 0.000 0.507 254 S N -1.073 114.695 115.700 0.114 0.000 2.562 254 S HA 0.495 4.965 4.470 0.000 0.000 0.281 254 S C 0.577 175.296 174.600 0.197 0.000 1.333 254 S CA 0.014 58.278 58.200 0.107 0.000 1.052 254 S CB 1.975 65.207 63.200 0.053 0.000 0.884 254 S HN 0.827 nan 8.310 nan 0.000 0.506 255 V N 2.703 122.666 119.914 0.082 0.000 2.604 255 V HA 0.507 4.627 4.120 0.000 0.000 0.305 255 V C 0.385 176.453 176.094 -0.043 0.000 1.043 255 V CA -0.970 61.323 62.300 -0.010 0.000 0.888 255 V CB 1.768 33.485 31.823 -0.176 0.000 0.995 255 V HN 0.989 nan 8.190 nan 0.000 0.429 256 S N 2.890 118.557 115.700 -0.055 0.000 2.655 256 S HA 0.313 4.783 4.470 0.000 0.000 0.265 256 S C 1.437 175.974 174.600 -0.104 0.000 1.240 256 S CA 0.005 58.166 58.200 -0.064 0.000 0.986 256 S CB 1.436 64.599 63.200 -0.062 0.000 0.985 256 S HN 1.224 nan 8.310 nan 0.000 0.562 257 V N -0.344 119.519 119.914 -0.084 0.000 2.332 257 V HA -0.184 3.936 4.120 0.000 0.000 0.248 257 V C 2.500 178.518 176.094 -0.126 0.000 1.055 257 V CA 1.729 63.973 62.300 -0.093 0.000 1.038 257 V CB -1.353 30.432 31.823 -0.063 0.000 0.651 257 V HN 0.849 nan 8.190 nan 0.000 0.450 258 R N 1.305 121.732 120.500 -0.121 0.000 2.073 258 R HA 0.016 4.356 4.340 0.000 0.000 0.234 258 R C 2.654 178.796 176.300 -0.264 0.000 1.134 258 R CA 1.598 57.612 56.100 -0.142 0.000 0.952 258 R CB -1.118 29.125 30.300 -0.094 0.000 0.850 258 R HN 0.617 nan 8.270 nan 0.000 0.433 259 G N 1.393 110.022 108.800 -0.284 0.000 2.440 259 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 259 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 259 G C 1.467 176.000 174.900 -0.611 0.000 1.154 259 G CA 0.730 45.528 45.100 -0.503 0.000 0.767 259 G HN 0.166 nan 8.290 nan 0.000 0.552 260 I N 1.327 121.675 120.570 -0.370 0.000 2.226 260 I HA -0.183 3.987 4.170 0.000 0.000 0.245 260 I C 3.315 179.257 176.117 -0.291 0.000 1.100 260 I CA 0.882 62.004 61.300 -0.296 0.000 1.374 260 I CB -0.308 37.581 38.000 -0.185 0.000 1.057 260 I HN 0.259 nan 8.210 nan 0.000 0.413 261 A N 1.203 123.863 122.820 -0.266 0.000 1.851 261 A HA -0.185 4.135 4.320 0.000 0.000 0.216 261 A C 2.470 179.892 177.584 -0.271 0.000 1.195 261 A CA 2.148 54.059 52.037 -0.210 0.000 0.622 261 A CB -1.582 17.324 19.000 -0.157 0.000 0.831 261 A HN 0.452 nan 8.150 nan 0.000 0.444 262 G N -0.926 107.599 108.800 -0.458 0.000 2.442 262 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 262 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 262 G C 1.642 176.273 174.900 -0.449 0.000 1.141 262 G CA 1.288 46.057 45.100 -0.550 0.000 0.763 262 G HN 0.481 nan 8.290 nan 0.000 0.554 263 M N -0.179 119.100 119.600 -0.534 0.000 2.175 263 M HA 0.013 4.493 4.480 0.000 0.000 0.264 263 M C 2.797 179.012 176.300 -0.142 0.000 1.063 263 M CA 0.842 55.984 55.300 -0.263 0.000 1.119 263 M CB -0.192 32.243 32.600 -0.275 0.000 1.377 263 M HN 0.063 nan 8.290 nan 0.000 0.415 264 R N 0.906 121.315 120.500 -0.152 0.000 2.091 264 R HA -0.098 4.242 4.340 0.000 0.000 0.238 264 R C 1.966 178.230 176.300 -0.060 0.000 1.136 264 R CA 1.364 57.408 56.100 -0.092 0.000 0.959 264 R CB -0.825 29.421 30.300 -0.090 0.000 0.856 264 R HN 0.469 nan 8.270 nan 0.000 0.437 265 K N 0.559 120.922 120.400 -0.062 0.000 2.009 265 K HA -0.086 4.234 4.320 0.000 0.000 0.210 265 K C 2.238 178.840 176.600 0.003 0.000 1.049 265 K CA 1.576 57.850 56.287 -0.022 0.000 0.929 265 K CB -0.299 32.196 32.500 -0.009 0.000 0.714 265 K HN 0.147 nan 8.250 nan 0.000 0.440 266 A N 1.651 124.480 122.820 0.016 0.000 1.892 266 A HA -0.183 4.138 4.320 0.000 0.000 0.218 266 A C 2.175 179.772 177.584 0.022 0.000 1.188 266 A CA 1.498 53.562 52.037 0.044 0.000 0.631 266 A CB -0.809 18.240 19.000 0.081 0.000 0.822 266 A HN 0.193 nan 8.150 nan 0.000 0.447 267 L N -0.870 120.353 121.223 0.000 0.000 2.083 267 L HA -0.212 4.128 4.340 0.000 0.000 0.209 267 L C 2.577 179.446 176.870 -0.002 0.000 1.083 267 L CA 1.652 56.489 54.840 -0.005 0.000 0.752 267 L CB -0.657 41.390 42.059 -0.021 0.000 0.899 267 L HN 0.500 nan 8.230 nan 0.000 0.433 268 E N 0.010 120.208 120.200 -0.004 0.000 2.106 268 E HA -0.160 4.191 4.350 0.000 0.000 0.192 268 E C 1.559 178.164 176.600 0.007 0.000 0.984 268 E CA 0.701 57.100 56.400 -0.001 0.000 0.806 268 E CB 0.070 29.767 29.700 -0.004 0.000 0.750 268 E HN 0.248 nan 8.360 nan 0.000 0.458 269 K N -0.119 120.289 120.400 0.014 0.000 2.551 269 K HA 0.042 4.362 4.320 0.000 0.000 0.192 269 K C 0.998 177.611 176.600 0.022 0.000 1.027 269 K CA 0.693 56.993 56.287 0.021 0.000 1.059 269 K CB 0.347 32.865 32.500 0.030 0.000 0.831 269 K HN 0.314 nan 8.250 nan 0.000 0.508 270 G N 0.922 109.733 108.800 0.018 0.000 2.148 270 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 270 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 270 G C 0.209 175.125 174.900 0.026 0.000 0.981 270 G CA 0.279 45.391 45.100 0.019 0.000 0.670 270 G HN 0.159 nan 8.290 nan 0.000 0.528 271 V N 0.905 120.838 119.914 0.031 0.000 2.555 271 V HA 0.405 4.525 4.120 0.000 0.000 0.286 271 V C 1.177 177.290 176.094 0.032 0.000 1.044 271 V CA -0.542 61.782 62.300 0.039 0.000 1.026 271 V CB 1.717 33.572 31.823 0.052 0.000 0.981 271 V HN 0.241 nan 8.190 nan 0.000 0.480 272 V N 5.987 125.921 119.914 0.034 0.000 2.488 272 V HA 0.209 4.329 4.120 0.000 0.000 0.277 272 V C 0.129 176.236 176.094 0.021 0.000 1.046 272 V CA -0.209 62.104 62.300 0.021 0.000 0.986 272 V CB 1.399 33.238 31.823 0.027 0.000 0.989 272 V HN 0.613 nan 8.190 nan 0.000 0.475 273 V N 6.639 126.555 119.914 0.003 0.000 2.384 273 V HA 0.453 4.573 4.120 0.000 0.000 0.287 273 V C -0.061 176.017 176.094 -0.026 0.000 1.020 273 V CA -0.501 61.806 62.300 0.012 0.000 0.850 273 V CB 1.424 33.254 31.823 0.011 0.000 0.987 273 V HN 0.866 nan 8.190 nan 0.000 0.436 274 M N 6.259 125.848 119.600 -0.018 0.000 2.114 274 M HA 0.503 4.983 4.480 0.000 0.000 0.332 274 M C -0.355 175.955 176.300 0.018 0.000 1.014 274 M CA -0.273 54.970 55.300 -0.094 0.000 0.956 274 M CB 0.970 33.472 32.600 -0.164 0.000 1.551 274 M HN 0.498 nan 8.290 nan 0.000 0.427 275 R N 3.059 123.570 120.500 0.019 0.000 2.202 275 R HA 0.481 4.821 4.340 0.000 0.000 0.334 275 R C -0.324 176.015 176.300 0.065 0.000 1.036 275 R CA -0.263 55.918 56.100 0.136 0.000 0.878 275 R CB 1.158 31.547 30.300 0.148 0.000 1.067 275 R HN 0.863 nan 8.270 nan 0.000 0.457 276 S N 1.096 116.823 115.700 0.045 0.000 2.788 276 S HA 0.498 4.968 4.470 0.000 0.000 0.291 276 S C -0.516 174.031 174.600 -0.088 0.000 1.061 276 S CA -0.412 57.788 58.200 -0.000 0.000 0.923 276 S CB 1.826 65.041 63.200 0.025 0.000 1.339 276 S HN 0.496 nan 8.310 nan 0.000 0.591 277 T N -0.294 114.201 114.554 -0.099 0.000 2.909 277 T HA 0.441 4.791 4.350 0.000 0.000 0.299 277 T C 0.464 175.065 174.700 -0.164 0.000 1.073 277 T CA -0.642 61.367 62.100 -0.153 0.000 0.999 277 T CB 1.243 70.061 68.868 -0.085 0.000 1.098 277 T HN 0.694 nan 8.240 nan 0.000 0.477 278 R N 1.629 121.982 120.500 -0.245 0.000 2.276 278 R HA 0.081 4.421 4.340 0.000 0.000 0.196 278 R C 1.746 177.995 176.300 -0.086 0.000 0.961 278 R CA 1.273 57.244 56.100 -0.216 0.000 1.024 278 R CB -0.842 29.154 30.300 -0.505 0.000 0.940 278 R HN 0.673 nan 8.270 nan 0.000 0.480 279 T N -2.594 111.910 114.554 -0.084 0.000 2.737 279 T HA -0.014 4.336 4.350 0.000 0.000 0.269 279 T C 1.764 176.448 174.700 -0.027 0.000 1.040 279 T CA 1.587 63.659 62.100 -0.045 0.000 1.142 279 T CB -0.302 68.539 68.868 -0.046 0.000 0.861 279 T HN 0.541 nan 8.240 nan 0.000 0.456 280 G N 1.108 109.891 108.800 -0.029 0.000 2.352 280 G HA2 -0.127 3.833 3.960 0.000 0.000 0.204 280 G HA3 -0.127 3.833 3.960 0.000 0.000 0.204 280 G C -0.042 174.836 174.900 -0.036 0.000 1.004 280 G CA -0.025 45.061 45.100 -0.024 0.000 0.648 280 G HN 0.733 nan 8.290 nan 0.000 0.491 281 N N 0.021 118.697 118.700 -0.041 0.000 2.610 281 N HA 0.589 5.329 4.740 0.000 0.000 0.264 281 N C 0.030 175.515 175.510 -0.042 0.000 1.348 281 N CA 0.477 53.497 53.050 -0.050 0.000 0.819 281 N CB 2.071 40.523 38.487 -0.059 0.000 1.521 281 N HN 1.584 nan 8.380 nan 0.000 0.497 282 G N 0.111 108.884 108.800 -0.045 0.000 2.541 282 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 282 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 282 G C -1.509 173.388 174.900 -0.006 0.000 1.286 282 G CA -0.920 44.162 45.100 -0.029 0.000 0.894 282 G HN 0.375 nan 8.290 nan 0.000 0.575 283 I N 0.574 121.148 120.570 0.007 0.000 2.331 283 I HA 0.392 4.562 4.170 0.000 0.000 0.292 283 I C 0.739 176.879 176.117 0.038 0.000 0.998 283 I CA -0.770 60.552 61.300 0.036 0.000 1.267 283 I CB 1.106 39.129 38.000 0.038 0.000 1.386 283 I HN 0.347 nan 8.210 nan 0.000 0.476 284 V N 9.346 129.294 119.914 0.056 0.000 2.353 284 V HA 0.236 4.356 4.120 0.000 0.000 0.264 284 V C -1.787 174.350 176.094 0.072 0.000 1.049 284 V CA -1.298 61.032 62.300 0.049 0.000 0.896 284 V CB 0.981 32.831 31.823 0.045 0.000 1.025 284 V HN 0.611 nan 8.190 nan 0.000 0.475 285 P HA 0.364 nan 4.420 nan 0.000 0.276 285 P C -2.744 174.594 177.300 0.063 0.000 1.244 285 P CA -1.828 61.310 63.100 0.063 0.000 0.801 285 P CB 0.493 32.215 31.700 0.037 0.000 1.006 286 P HA 0.202 nan 4.420 nan 0.000 0.269 286 P C -0.590 176.731 177.300 0.035 0.000 1.215 286 P CA 0.702 63.839 63.100 0.063 0.000 0.780 286 P CB 0.240 31.983 31.700 0.072 0.000 0.898 287 D N 0.592 121.007 120.400 0.025 0.000 2.312 287 D HA 0.003 4.644 4.640 0.000 0.000 0.229 287 D C 0.703 177.007 176.300 0.005 0.000 1.337 287 D CA -0.241 53.767 54.000 0.013 0.000 0.964 287 D CB 0.577 41.384 40.800 0.011 0.000 1.456 287 D HN 0.420 nan 8.370 nan 0.000 0.547 288 E N 1.262 121.464 120.200 0.004 0.000 2.333 288 E HA -0.188 4.162 4.350 0.000 0.000 0.198 288 E C 0.613 177.207 176.600 -0.009 0.000 1.007 288 E CA 0.944 57.343 56.400 -0.002 0.000 0.845 288 E CB 0.248 29.948 29.700 -0.000 0.000 0.766 288 E HN 0.215 nan 8.360 nan 0.000 0.507 289 E N 0.528 120.722 120.200 -0.009 0.000 2.285 289 E HA 0.138 4.488 4.350 0.000 0.000 0.194 289 E C 0.257 176.843 176.600 -0.022 0.000 0.997 289 E CA 0.388 56.779 56.400 -0.015 0.000 0.845 289 E CB 0.196 29.889 29.700 -0.013 0.000 0.782 289 E HN 0.276 nan 8.360 nan 0.000 0.491 290 L N 1.568 122.778 121.223 -0.021 0.000 2.352 290 L HA 0.404 4.744 4.340 0.000 0.000 0.269 290 L C -2.056 174.792 176.870 -0.037 0.000 1.034 290 L CA -2.310 52.512 54.840 -0.031 0.000 0.806 290 L CB 1.143 43.190 42.059 -0.020 0.000 1.244 290 L HN -0.057 nan 8.230 nan 0.000 0.447 291 P HA 0.323 nan 4.420 nan 0.000 0.276 291 P C -0.042 177.227 177.300 -0.051 0.000 1.244 291 P CA 0.210 63.275 63.100 -0.059 0.000 0.801 291 P CB 1.391 33.040 31.700 -0.086 0.000 1.006 292 G N 0.340 109.113 108.800 -0.045 0.000 2.725 292 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 292 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 292 G C -0.913 173.956 174.900 -0.051 0.000 1.357 292 G CA -0.467 44.606 45.100 -0.045 0.000 0.866 292 G HN 0.573 nan 8.290 nan 0.000 0.548 293 L N -0.678 120.495 121.223 -0.083 0.000 2.376 293 L HA 0.812 5.152 4.340 0.000 0.000 0.267 293 L C 0.946 177.738 176.870 -0.130 0.000 1.035 293 L CA -1.058 53.708 54.840 -0.122 0.000 0.800 293 L CB 1.560 43.493 42.059 -0.211 0.000 1.290 293 L HN 0.972 nan 8.230 nan 0.000 0.462 294 V N -2.631 117.197 119.914 -0.143 0.000 2.715 294 V HA 0.397 4.517 4.120 0.000 0.000 0.310 294 V C 0.549 176.551 176.094 -0.153 0.000 1.054 294 V CA -0.325 61.923 62.300 -0.087 0.000 0.928 294 V CB 1.532 33.366 31.823 0.019 0.000 1.007 294 V HN 0.851 nan 8.190 nan 0.000 0.437 295 S N 0.548 116.223 115.700 -0.041 0.000 2.631 295 S HA 0.052 4.522 4.470 0.000 0.000 0.217 295 S C 0.724 175.480 174.600 0.260 0.000 0.958 295 S CA 0.489 58.765 58.200 0.127 0.000 0.920 295 S CB -0.886 62.416 63.200 0.169 0.000 0.776 295 S HN 1.246 nan 8.310 nan 0.000 0.517 296 D N 1.937 122.450 120.400 0.187 0.000 3.528 296 D HA -0.261 4.379 4.640 0.000 0.000 0.163 296 D C 0.759 177.156 176.300 0.162 0.000 1.069 296 D CA 2.369 56.510 54.000 0.236 0.000 1.082 296 D CB -1.418 39.572 40.800 0.317 0.000 0.538 296 D HN 0.624 nan 8.370 nan 0.000 0.579 297 S N -0.027 115.761 115.700 0.148 0.000 2.634 297 S HA 0.321 4.791 4.470 0.000 0.000 0.221 297 S C 0.734 175.358 174.600 0.039 0.000 0.952 297 S CA -0.338 57.908 58.200 0.076 0.000 0.930 297 S CB -0.064 63.168 63.200 0.054 0.000 0.780 297 S HN 0.320 nan 8.310 nan 0.000 0.498 298 L N 4.264 125.533 121.223 0.076 0.000 2.360 298 L HA 0.335 4.675 4.340 0.000 0.000 0.276 298 L C 0.627 177.524 176.870 0.045 0.000 1.121 298 L CA -0.343 54.504 54.840 0.012 0.000 0.845 298 L CB 0.184 42.301 42.059 0.097 0.000 1.143 298 L HN 0.369 nan 8.230 nan 0.000 0.452 299 N N 4.269 122.964 118.700 -0.008 0.000 2.347 299 N HA 0.219 4.959 4.740 0.000 0.000 0.253 299 N C -2.133 173.444 175.510 0.111 0.000 1.274 299 N CA -1.777 51.301 53.050 0.047 0.000 0.941 299 N CB -0.062 38.450 38.487 0.042 0.000 1.200 299 N HN 0.165 nan 8.380 nan 0.000 0.514 300 P HA -0.203 nan 4.420 nan 0.000 0.215 300 P C 1.113 178.487 177.300 0.123 0.000 1.163 300 P CA 2.946 66.105 63.100 0.098 0.000 0.894 300 P CB -0.177 31.565 31.700 0.070 0.000 0.791 301 A N -0.971 121.919 122.820 0.116 0.000 1.883 301 A HA -0.261 4.059 4.320 0.000 0.000 0.217 301 A C 2.011 179.636 177.584 0.068 0.000 1.186 301 A CA 2.043 54.125 52.037 0.074 0.000 0.624 301 A CB -1.906 17.110 19.000 0.027 0.000 0.822 301 A HN 0.245 nan 8.150 nan 0.000 0.444 302 H N -0.437 118.637 119.070 0.007 0.000 2.389 302 H HA 0.149 4.705 4.556 -0.000 0.000 0.299 302 H C 2.419 177.809 175.328 0.103 0.000 1.081 302 H CA 1.349 57.374 56.048 -0.039 0.000 1.345 302 H CB -0.254 29.274 29.762 -0.390 0.000 1.393 302 H HN 0.516 nan 8.280 nan 0.000 0.520 303 A N 1.023 124.001 122.820 0.264 0.000 1.883 303 A HA -0.250 4.070 4.320 0.000 0.000 0.217 303 A C 2.298 180.083 177.584 0.335 0.000 1.186 303 A CA 1.891 54.154 52.037 0.378 0.000 0.624 303 A CB -0.614 18.606 19.000 0.367 0.000 0.822 303 A HN 0.416 nan 8.150 nan 0.000 0.444 304 R N -0.478 120.156 120.500 0.223 0.000 2.091 304 R HA -0.140 4.200 4.340 0.000 0.000 0.238 304 R C 1.834 178.221 176.300 0.146 0.000 1.136 304 R CA 1.844 58.047 56.100 0.171 0.000 0.959 304 R CB -0.334 30.038 30.300 0.121 0.000 0.856 304 R HN 0.427 nan 8.270 nan 0.000 0.437 305 I N 1.066 121.723 120.570 0.145 0.000 2.179 305 I HA -0.245 3.925 4.170 0.000 0.000 0.242 305 I C 2.321 178.389 176.117 -0.081 0.000 1.088 305 I CA 0.957 62.312 61.300 0.092 0.000 1.357 305 I CB -1.085 37.015 38.000 0.166 0.000 1.051 305 I HN 0.318 nan 8.210 nan 0.000 0.409 306 L N 0.403 121.593 121.223 -0.055 0.000 2.093 306 L HA -0.141 4.199 4.340 0.000 0.000 0.208 306 L C 2.242 179.015 176.870 -0.162 0.000 1.085 306 L CA 1.460 56.105 54.840 -0.325 0.000 0.755 306 L CB -0.743 41.034 42.059 -0.470 0.000 0.904 306 L HN 0.109 nan 8.230 nan 0.000 0.435 307 L N -0.844 120.476 121.223 0.161 0.000 2.046 307 L HA -0.172 4.168 4.340 0.000 0.000 0.208 307 L C 2.347 179.278 176.870 0.102 0.000 1.077 307 L CA 1.854 56.856 54.840 0.271 0.000 0.747 307 L CB -0.463 41.783 42.059 0.311 0.000 0.896 307 L HN 0.302 nan 8.230 nan 0.000 0.432 308 M N -1.550 118.074 119.600 0.039 0.000 2.117 308 M HA -0.236 4.244 4.480 0.000 0.000 0.262 308 M C 2.225 178.488 176.300 -0.060 0.000 1.065 308 M CA 1.766 57.079 55.300 0.022 0.000 1.114 308 M CB -0.486 32.147 32.600 0.056 0.000 1.361 308 M HN 0.264 nan 8.290 nan 0.000 0.408 309 L N -0.264 120.802 121.223 -0.262 0.000 2.093 309 L HA -0.132 4.208 4.340 0.000 0.000 0.208 309 L C 2.837 179.536 176.870 -0.285 0.000 1.085 309 L CA 0.926 55.475 54.840 -0.485 0.000 0.755 309 L CB -0.793 40.565 42.059 -1.167 0.000 0.904 309 L HN 0.288 nan 8.230 nan 0.000 0.435 310 A N 0.148 122.882 122.820 -0.143 0.000 1.902 310 A HA -0.152 4.168 4.320 0.000 0.000 0.217 310 A C 2.157 179.901 177.584 0.265 0.000 1.181 310 A CA 1.298 53.519 52.037 0.306 0.000 0.623 310 A CB -0.669 18.611 19.000 0.467 0.000 0.818 310 A HN 0.384 nan 8.150 nan 0.000 0.443 311 L N 0.391 121.704 121.223 0.150 0.000 2.456 311 L HA -0.093 4.247 4.340 0.000 0.000 0.224 311 L C 2.538 179.472 176.870 0.105 0.000 1.148 311 L CA 1.359 56.273 54.840 0.122 0.000 0.825 311 L CB -0.590 41.525 42.059 0.094 0.000 0.937 311 L HN 0.656 nan 8.230 nan 0.000 0.450 312 T N -2.690 111.924 114.554 0.101 0.000 3.118 312 T HA -0.074 4.276 4.350 0.000 0.000 0.260 312 T C 1.600 176.364 174.700 0.107 0.000 1.139 312 T CA 0.394 62.547 62.100 0.089 0.000 1.085 312 T CB -0.049 68.861 68.868 0.070 0.000 0.934 312 T HN 0.553 nan 8.240 nan 0.000 0.518 313 R N -0.923 119.666 120.500 0.148 0.000 2.555 313 R HA 0.317 4.657 4.340 0.000 0.000 0.312 313 R C 0.056 176.439 176.300 0.138 0.000 0.938 313 R CA -0.229 55.953 56.100 0.136 0.000 1.112 313 R CB 0.589 30.975 30.300 0.143 0.000 1.535 313 R HN 0.237 nan 8.270 nan 0.000 0.525 314 T N -1.191 113.455 114.554 0.152 0.000 2.827 314 T HA 0.251 4.601 4.350 0.000 0.000 0.328 314 T C -1.238 173.518 174.700 0.093 0.000 1.598 314 T CA -0.334 61.832 62.100 0.110 0.000 1.043 314 T CB 1.992 70.920 68.868 0.100 0.000 1.447 314 T HN -0.058 nan 8.240 nan 0.000 0.491 315 S N 1.127 116.861 115.700 0.056 0.000 2.900 315 S HA 0.258 4.728 4.470 0.000 0.000 0.253 315 S C -0.578 174.035 174.600 0.022 0.000 1.029 315 S CA -0.273 57.954 58.200 0.045 0.000 1.096 315 S CB 0.128 63.353 63.200 0.041 0.000 1.067 315 S HN 0.704 nan 8.310 nan 0.000 0.610 316 D N 3.086 123.490 120.400 0.007 0.000 2.336 316 D HA 0.222 4.862 4.640 0.000 0.000 0.249 316 D C -1.066 175.215 176.300 -0.031 0.000 1.213 316 D CA -1.989 52.003 54.000 -0.013 0.000 0.870 316 D CB 1.615 42.403 40.800 -0.021 0.000 1.076 316 D HN 0.123 nan 8.370 nan 0.000 0.483 317 P HA -0.216 nan 4.420 nan 0.000 0.216 317 P C 1.020 178.294 177.300 -0.043 0.000 1.153 317 P CA 1.232 64.313 63.100 -0.032 0.000 0.858 317 P CB 0.452 32.137 31.700 -0.025 0.000 0.789 318 K N -0.457 119.921 120.400 -0.037 0.000 2.097 318 K HA -0.064 4.256 4.320 0.000 0.000 0.206 318 K C 2.131 178.691 176.600 -0.067 0.000 1.049 318 K CA 1.147 57.415 56.287 -0.031 0.000 0.933 318 K CB -0.442 32.047 32.500 -0.019 0.000 0.717 318 K HN 0.034 nan 8.250 nan 0.000 0.442 319 V N 1.346 121.184 119.914 -0.128 0.000 2.407 319 V HA -0.179 3.941 4.120 0.000 0.000 0.245 319 V C 2.071 177.863 176.094 -0.503 0.000 1.041 319 V CA 1.362 63.489 62.300 -0.289 0.000 1.040 319 V CB -0.284 31.364 31.823 -0.292 0.000 0.671 319 V HN 0.258 nan 8.190 nan 0.000 0.455 320 I N 0.066 120.467 120.570 -0.281 0.000 2.226 320 I HA -0.275 3.895 4.170 0.000 0.000 0.245 320 I C 2.632 178.819 176.117 0.117 0.000 1.100 320 I CA 1.581 62.837 61.300 -0.073 0.000 1.374 320 I CB -0.355 37.686 38.000 0.068 0.000 1.057 320 I HN 0.344 nan 8.210 nan 0.000 0.413 321 Q N 1.307 121.108 119.800 0.001 0.000 2.124 321 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 321 Q C 1.933 177.971 176.000 0.063 0.000 0.977 321 Q CA 1.790 57.588 55.803 -0.010 0.000 0.850 321 Q CB -0.135 28.589 28.738 -0.022 0.000 0.901 321 Q HN 0.351 nan 8.270 nan 0.000 0.429 322 E N -1.108 119.150 120.200 0.097 0.000 2.106 322 E HA -0.156 4.195 4.350 0.000 0.000 0.192 322 E C 1.403 178.218 176.600 0.358 0.000 0.984 322 E CA 1.138 57.660 56.400 0.204 0.000 0.806 322 E CB -0.403 29.363 29.700 0.110 0.000 0.750 322 E HN 0.466 nan 8.360 nan 0.000 0.458 323 Y N -0.367 120.124 120.300 0.318 0.000 2.128 323 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 323 Y C 2.087 178.202 175.900 0.358 0.000 1.154 323 Y CA 0.972 59.330 58.100 0.431 0.000 1.149 323 Y CB -1.093 37.592 38.460 0.376 0.000 0.976 323 Y HN 0.108 nan 8.280 nan 0.000 0.505 324 F N -0.876 119.249 119.950 0.291 0.000 2.408 324 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 324 F C 2.145 177.997 175.800 0.086 0.000 1.090 324 F CA 1.305 59.383 58.000 0.130 0.000 1.427 324 F CB -0.331 38.641 39.000 -0.047 0.000 1.070 324 F HN 0.215 nan 8.300 nan 0.000 0.549 325 H N -1.812 117.466 119.070 0.347 0.000 2.575 325 H HA 0.154 4.710 4.556 -0.000 0.000 0.267 325 H C 2.015 177.437 175.328 0.156 0.000 0.966 325 H CA 1.460 57.639 56.048 0.219 0.000 1.165 325 H CB -0.166 29.696 29.762 0.167 0.000 1.433 325 H HN 0.282 nan 8.280 nan 0.000 0.544 326 T N -3.468 111.244 114.554 0.262 0.000 2.954 326 T HA 0.129 4.479 4.350 0.000 0.000 0.252 326 T C 0.514 175.148 174.700 -0.109 0.000 0.983 326 T CA -0.162 61.968 62.100 0.049 0.000 0.941 326 T CB 0.186 69.024 68.868 -0.050 0.000 1.141 326 T HN -0.075 nan 8.240 nan 0.000 0.500 327 Y N 0.000 120.389 120.300 0.148 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.185 58.100 0.142 0.000 1.940 327 Y CB 0.000 38.523 38.460 0.106 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758