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 3g4n_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN DSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAXXXXXXP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVXXXXXI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGXXXX XXXXXXXXXX XXXXXXXXXX XXXIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.494 176.600 -0.177 0.000 1.382 2 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 2 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 3 P HA 0.173 nan 4.420 nan 0.000 0.276 3 P C 0.024 177.017 177.300 -0.512 0.000 1.230 3 P CA -0.339 62.545 63.100 -0.360 0.000 0.776 3 P CB 1.245 32.709 31.700 -0.393 0.000 0.888 4 V N 3.734 123.395 119.914 -0.422 0.000 2.555 4 V HA -0.001 4.123 4.120 0.006 0.000 0.286 4 V C -0.097 175.817 176.094 -0.300 0.000 1.044 4 V CA -0.112 61.907 62.300 -0.467 0.000 1.026 4 V CB -0.526 31.003 31.823 -0.491 0.000 0.981 4 V HN 0.399 nan 8.190 nan 0.000 0.480 5 Y N 7.480 127.872 120.300 0.153 0.000 2.454 5 Y HA 0.301 4.854 4.550 0.006 0.000 0.345 5 Y C -1.056 174.964 175.900 0.201 0.000 0.970 5 Y CA -2.512 55.695 58.100 0.179 0.000 1.204 5 Y CB 0.868 39.451 38.460 0.206 0.000 1.122 5 Y HN 0.497 nan 8.280 nan 0.000 0.514 6 P HA -0.219 nan 4.420 nan 0.000 0.216 6 P C 0.802 178.185 177.300 0.139 0.000 1.150 6 P CA 1.780 64.943 63.100 0.105 0.000 0.837 6 P CB 0.322 32.030 31.700 0.014 0.000 0.786 7 D N -0.301 120.189 120.400 0.149 0.000 2.378 7 D HA -0.173 4.471 4.640 0.006 0.000 0.222 7 D C 1.561 177.939 176.300 0.129 0.000 0.980 7 D CA 0.941 55.005 54.000 0.106 0.000 0.907 7 D CB -0.939 39.896 40.800 0.058 0.000 0.899 7 D HN 0.298 nan 8.370 nan 0.000 0.527 8 Q N -0.378 119.544 119.800 0.204 0.000 2.282 8 Q HA 0.258 4.601 4.340 0.006 0.000 0.206 8 Q C 0.336 176.487 176.000 0.251 0.000 0.878 8 Q CA -0.324 55.569 55.803 0.151 0.000 0.944 8 Q CB 0.834 29.569 28.738 -0.005 0.000 1.100 8 Q HN 0.314 nan 8.270 nan 0.000 0.509 9 L N 1.485 122.913 121.223 0.342 0.000 2.456 9 L HA 0.146 4.490 4.340 0.006 0.000 0.272 9 L C 0.080 177.182 176.870 0.387 0.000 1.189 9 L CA 0.293 55.379 54.840 0.410 0.000 0.846 9 L CB 0.344 42.520 42.059 0.195 0.000 1.111 9 L HN -0.044 nan 8.230 nan 0.000 0.475 10 R N 2.330 123.077 120.500 0.413 0.000 2.604 10 R HA 0.539 4.883 4.340 0.006 0.000 0.281 10 R C -1.490 174.766 176.300 -0.073 0.000 1.020 10 R CA -0.598 55.542 56.100 0.067 0.000 0.899 10 R CB 1.693 31.766 30.300 -0.378 0.000 1.205 10 R HN 0.465 nan 8.270 nan 0.000 0.450 11 L N 4.079 125.014 121.223 -0.480 0.000 2.289 11 L HA 0.611 4.955 4.340 0.006 0.000 0.285 11 L C -1.445 175.001 176.870 -0.706 0.000 1.049 11 L CA 0.033 54.410 54.840 -0.773 0.000 0.804 11 L CB 0.529 41.825 42.059 -1.271 0.000 1.195 11 L HN 0.555 nan 8.230 nan 0.000 0.428 12 F N 1.767 121.533 119.950 -0.305 0.000 2.546 12 F HA 0.479 5.010 4.527 0.006 0.000 0.320 12 F C 0.206 175.902 175.800 -0.173 0.000 1.076 12 F CA -0.552 57.325 58.000 -0.206 0.000 0.928 12 F CB 2.269 41.177 39.000 -0.154 0.000 1.189 12 F HN 0.452 nan 8.300 nan 0.000 0.465 13 S N 2.463 118.199 115.700 0.060 0.000 2.080 13 S HA 0.524 4.997 4.470 0.006 0.000 0.162 13 S C -0.559 174.061 174.600 0.034 0.000 1.618 13 S CA -0.490 57.714 58.200 0.007 0.000 1.200 13 S CB -0.353 62.826 63.200 -0.035 0.000 1.135 13 S HN 0.656 nan 8.310 nan 0.000 0.455 14 L N 1.491 122.738 121.223 0.041 0.000 3.358 14 L HA 0.584 4.928 4.340 0.006 0.000 0.301 14 L C 0.912 177.787 176.870 0.009 0.000 1.276 14 L CA -0.147 54.709 54.840 0.026 0.000 1.028 14 L CB 0.184 42.255 42.059 0.019 0.000 1.421 14 L HN 0.883 nan 8.230 nan 0.000 0.604 15 G N 0.696 109.501 108.800 0.009 0.000 2.603 15 G HA2 -0.183 3.781 3.960 0.006 0.000 0.686 15 G HA3 -0.183 3.781 3.960 0.006 0.000 0.686 15 G C -0.772 174.134 174.900 0.010 0.000 1.286 15 G CA -0.886 44.218 45.100 0.006 0.000 0.871 15 G HN 0.106 nan 8.290 nan 0.000 0.568 16 Q N 0.555 120.361 119.800 0.010 0.000 2.262 16 Q HA 0.450 4.794 4.340 0.006 0.000 0.298 16 Q C 1.659 177.673 176.000 0.022 0.000 1.083 16 Q CA 2.301 58.114 55.803 0.016 0.000 0.962 16 Q CB -0.030 28.716 28.738 0.013 0.000 1.104 16 Q HN 2.567 nan 8.270 nan 0.000 0.376 17 G N 2.773 111.594 108.800 0.036 0.000 2.200 17 G HA2 -0.260 3.704 3.960 0.006 0.000 0.267 17 G HA3 -0.260 3.704 3.960 0.006 0.000 0.267 17 G C -0.119 174.797 174.900 0.026 0.000 0.993 17 G CA 0.373 45.500 45.100 0.045 0.000 0.701 17 G HN 0.601 nan 8.290 nan 0.000 0.524 18 V N 0.412 120.332 119.914 0.010 0.000 2.406 18 V HA 0.481 4.605 4.120 0.006 0.000 0.272 18 V C 0.908 176.965 176.094 -0.062 0.000 1.043 18 V CA -0.631 61.656 62.300 -0.023 0.000 0.915 18 V CB 1.162 32.971 31.823 -0.024 0.000 0.988 18 V HN 0.384 nan 8.190 nan 0.000 0.466 19 c N 3.674 122.193 118.600 -0.135 0.000 2.470 19 c HA 0.808 5.381 4.570 0.006 0.000 0.341 19 c C 1.196 174.942 174.090 -0.573 0.000 1.190 19 c CA -0.578 55.539 56.329 -0.354 0.000 1.904 19 c CB 1.426 43.831 42.510 -0.175 0.000 2.354 19 c HN 1.047 nan 8.230 nan 0.000 0.509 20 G N 0.453 108.447 108.800 -1.343 0.000 2.634 20 G HA2 0.333 4.297 3.960 0.006 0.000 0.255 20 G HA3 0.333 4.297 3.960 0.006 0.000 0.255 20 G C -0.571 174.146 174.900 -0.304 0.000 1.205 20 G CA 0.060 44.644 45.100 -0.861 0.000 0.884 20 G HN 0.824 nan 8.290 nan 0.000 0.549 21 D N -0.118 120.221 120.400 -0.101 0.000 2.493 21 D HA 0.105 4.749 4.640 0.006 0.000 0.240 21 D C 0.662 176.995 176.300 0.055 0.000 1.142 21 D CA 0.430 54.422 54.000 -0.013 0.000 0.872 21 D CB 0.376 41.181 40.800 0.009 0.000 1.173 21 D HN 0.307 nan 8.370 nan 0.000 0.467 22 K N 1.461 121.854 120.400 -0.012 0.000 3.391 22 K HA -0.228 4.096 4.320 0.006 0.000 0.307 22 K C -1.093 175.362 176.600 -0.241 0.000 1.304 22 K CA 0.740 56.965 56.287 -0.102 0.000 0.904 22 K CB -2.317 30.112 32.500 -0.118 0.000 1.293 22 K HN 0.553 nan 8.250 nan 0.000 0.470 23 Y N 0.351 120.604 120.300 -0.078 0.000 2.570 23 Y HA 0.589 5.143 4.550 0.006 0.000 0.345 23 Y C 0.788 176.666 175.900 -0.037 0.000 1.014 23 Y CA -1.003 57.074 58.100 -0.038 0.000 1.063 23 Y CB 1.718 40.152 38.460 -0.044 0.000 1.272 23 Y HN 0.108 nan 8.280 nan 0.000 0.477 24 R N -0.088 120.541 120.500 0.215 0.000 2.799 24 R HA 0.713 5.056 4.340 0.006 0.000 0.270 24 R C -3.446 172.980 176.300 0.209 0.000 1.010 24 R CA -2.422 53.766 56.100 0.147 0.000 0.916 24 R CB 1.289 31.654 30.300 0.108 0.000 1.228 24 R HN 0.174 nan 8.270 nan 0.000 0.469 25 P HA 0.127 nan 4.420 nan 0.000 0.280 25 P C -0.558 176.844 177.300 0.170 0.000 1.244 25 P CA -0.608 62.600 63.100 0.180 0.000 0.784 25 P CB 1.012 32.791 31.700 0.133 0.000 0.913 26 V N 3.719 123.755 119.914 0.204 0.000 2.763 26 V HA 0.027 4.151 4.120 0.006 0.000 0.306 26 V C 0.997 177.128 176.094 0.062 0.000 1.059 26 V CA 0.241 62.608 62.300 0.113 0.000 1.138 26 V CB -0.264 31.633 31.823 0.122 0.000 0.940 26 V HN 0.704 nan 8.190 nan 0.000 0.489 27 N N 4.247 122.937 118.700 -0.017 0.000 2.491 27 N HA 0.337 5.081 4.740 0.006 0.000 0.279 27 N C 0.879 176.311 175.510 -0.131 0.000 1.236 27 N CA -0.776 52.238 53.050 -0.060 0.000 0.982 27 N CB 0.532 38.969 38.487 -0.082 0.000 1.194 27 N HN 0.563 nan 8.380 nan 0.000 0.582 28 R N -0.745 119.604 120.500 -0.251 0.000 2.148 28 R HA 0.036 4.380 4.340 0.006 0.000 0.223 28 R C 0.550 176.682 176.300 -0.280 0.000 1.088 28 R CA 1.122 57.023 56.100 -0.331 0.000 0.985 28 R CB -0.352 29.496 30.300 -0.754 0.000 0.880 28 R HN 0.568 nan 8.270 nan 0.000 0.451 29 E N 1.419 121.464 120.200 -0.260 0.000 2.072 29 E HA -0.131 4.223 4.350 0.006 0.000 0.191 29 E C 1.790 178.286 176.600 -0.174 0.000 0.985 29 E CA 1.687 57.966 56.400 -0.202 0.000 0.801 29 E CB 0.012 29.606 29.700 -0.177 0.000 0.750 29 E HN 0.524 nan 8.360 nan 0.000 0.452 30 E N 0.500 120.595 120.200 -0.175 0.000 2.051 30 E HA -0.178 4.176 4.350 0.006 0.000 0.192 30 E C 2.116 178.606 176.600 -0.183 0.000 0.991 30 E CA 1.015 57.300 56.400 -0.192 0.000 0.799 30 E CB -0.226 29.343 29.700 -0.219 0.000 0.748 30 E HN 0.272 nan 8.360 nan 0.000 0.449 31 A N 1.302 124.027 122.820 -0.159 0.000 1.917 31 A HA -0.327 3.997 4.320 0.006 0.000 0.219 31 A C 2.197 179.698 177.584 -0.139 0.000 1.182 31 A CA 2.071 54.019 52.037 -0.149 0.000 0.633 31 A CB -0.619 18.321 19.000 -0.101 0.000 0.819 31 A HN 0.179 nan 8.150 nan 0.000 0.448 32 Q N 0.381 120.102 119.800 -0.133 0.000 2.084 32 Q HA -0.135 4.209 4.340 0.006 0.000 0.202 32 Q C 2.195 178.128 176.000 -0.111 0.000 0.978 32 Q CA 2.351 58.086 55.803 -0.112 0.000 0.844 32 Q CB -0.663 28.005 28.738 -0.116 0.000 0.898 32 Q HN 0.607 nan 8.270 nan 0.000 0.426 33 S N -0.893 114.731 115.700 -0.127 0.000 2.383 33 S HA -0.115 4.359 4.470 0.006 0.000 0.229 33 S C 1.111 175.638 174.600 -0.121 0.000 1.030 33 S CA 1.386 59.512 58.200 -0.124 0.000 1.002 33 S CB -0.253 62.859 63.200 -0.146 0.000 0.829 33 S HN 0.512 nan 8.310 nan 0.000 0.467 34 V N -0.783 119.049 119.914 -0.137 0.000 2.778 34 V HA 0.514 4.638 4.120 0.006 0.000 0.356 34 V C 1.066 177.075 176.094 -0.141 0.000 1.283 34 V CA -0.281 61.939 62.300 -0.133 0.000 1.247 34 V CB -0.012 31.723 31.823 -0.147 0.000 1.408 34 V HN 0.347 nan 8.190 nan 0.000 0.620 35 K N 1.698 122.027 120.400 -0.118 0.000 2.020 35 K HA -0.178 4.145 4.320 0.006 0.000 0.212 35 K C 2.165 178.701 176.600 -0.106 0.000 1.050 35 K CA 2.507 58.729 56.287 -0.108 0.000 0.929 35 K CB -0.263 32.192 32.500 -0.075 0.000 0.714 35 K HN 0.646 nan 8.250 nan 0.000 0.443 36 S N 1.319 116.968 115.700 -0.086 0.000 2.381 36 S HA -0.226 4.248 4.470 0.006 0.000 0.230 36 S C 1.603 176.148 174.600 -0.092 0.000 1.052 36 S CA 2.163 60.317 58.200 -0.076 0.000 1.068 36 S CB -0.851 62.311 63.200 -0.063 0.000 0.918 36 S HN 0.480 nan 8.310 nan 0.000 0.448 37 N N 1.357 119.990 118.700 -0.113 0.000 2.142 37 N HA 0.117 4.861 4.740 0.006 0.000 0.186 37 N C 1.710 177.100 175.510 -0.200 0.000 1.023 37 N CA 1.149 54.123 53.050 -0.127 0.000 0.852 37 N CB -0.351 38.066 38.487 -0.117 0.000 0.998 37 N HN 0.327 nan 8.380 nan 0.000 0.424 38 I N 0.290 120.684 120.570 -0.293 0.000 2.179 38 I HA -0.199 3.975 4.170 0.006 0.000 0.242 38 I C 1.716 177.672 176.117 -0.267 0.000 1.088 38 I CA 0.961 61.957 61.300 -0.508 0.000 1.357 38 I CB -0.260 37.369 38.000 -0.618 0.000 1.051 38 I HN 0.019 nan 8.210 nan 0.000 0.409 39 V N 1.002 120.833 119.914 -0.138 0.000 2.515 39 V HA -0.165 3.959 4.120 0.006 0.000 0.250 39 V C 2.347 178.430 176.094 -0.018 0.000 1.058 39 V CA 1.890 64.168 62.300 -0.036 0.000 1.064 39 V CB -1.157 30.649 31.823 -0.029 0.000 0.675 39 V HN 0.576 nan 8.190 nan 0.000 0.461 40 G N -0.934 107.838 108.800 -0.046 0.000 2.848 40 G HA2 -0.044 3.919 3.960 0.006 0.000 0.208 40 G HA3 -0.044 3.919 3.960 0.006 0.000 0.208 40 G C 1.138 176.042 174.900 0.007 0.000 1.152 40 G CA 0.084 45.168 45.100 -0.027 0.000 0.789 40 G HN 0.511 nan 8.290 nan 0.000 0.531 41 M N -0.214 119.414 119.600 0.047 0.000 2.346 41 M HA 0.424 4.908 4.480 0.006 0.000 0.280 41 M C 0.247 176.689 176.300 0.237 0.000 1.075 41 M CA 0.148 55.538 55.300 0.149 0.000 0.989 41 M CB 0.646 33.378 32.600 0.221 0.000 1.447 41 M HN 0.032 nan 8.290 nan 0.000 0.511 42 M N 0.040 119.750 119.600 0.182 0.000 2.472 42 M HA 0.496 4.980 4.480 0.006 0.000 0.331 42 M C 0.683 177.025 176.300 0.071 0.000 1.170 42 M CA -0.693 54.716 55.300 0.181 0.000 1.009 42 M CB 1.632 34.369 32.600 0.229 0.000 1.672 42 M HN 0.135 nan 8.290 nan 0.000 0.453 43 G N 0.518 109.353 108.800 0.059 0.000 2.614 43 G HA2 -0.005 3.958 3.960 0.006 0.000 0.239 43 G HA3 -0.005 3.958 3.960 0.006 0.000 0.239 43 G C 0.387 175.252 174.900 -0.059 0.000 1.240 43 G CA -0.202 44.905 45.100 0.011 0.000 0.842 43 G HN 0.938 nan 8.290 nan 0.000 0.584 44 Q N 0.079 119.767 119.800 -0.187 0.000 2.096 44 Q HA -0.127 4.217 4.340 0.006 0.000 0.204 44 Q C 1.129 176.704 176.000 -0.709 0.000 0.982 44 Q CA 1.903 57.392 55.803 -0.522 0.000 0.850 44 Q CB -0.092 28.205 28.738 -0.734 0.000 0.901 44 Q HN 0.745 nan 8.270 nan 0.000 0.422 45 W N 0.829 122.100 121.300 -0.048 0.000 2.926 45 W HA 0.323 4.986 4.660 0.006 0.000 0.419 45 W C -0.115 176.527 176.519 0.205 0.000 0.993 45 W CA -0.909 56.413 57.345 -0.039 0.000 2.025 45 W CB 0.327 29.721 29.460 -0.110 0.000 1.152 45 W HN 0.113 nan 8.180 nan 0.000 0.659 46 Q N 1.800 121.764 119.800 0.273 0.000 2.364 46 Q HA 0.281 4.625 4.340 0.006 0.000 0.267 46 Q C -0.348 175.818 176.000 0.278 0.000 0.999 46 Q CA 0.587 56.529 55.803 0.231 0.000 0.886 46 Q CB 0.638 29.465 28.738 0.148 0.000 1.243 46 Q HN 0.225 nan 8.270 nan 0.000 0.415 47 I N 2.646 123.339 120.570 0.205 0.000 2.447 47 I HA 0.304 4.478 4.170 0.006 0.000 0.287 47 I C -0.779 175.407 176.117 0.114 0.000 1.023 47 I CA -0.557 60.837 61.300 0.157 0.000 1.083 47 I CB 2.140 40.196 38.000 0.093 0.000 1.245 47 I HN 0.485 nan 8.210 nan 0.000 0.434 48 S N 2.998 118.786 115.700 0.148 0.000 2.566 48 S HA 0.696 5.170 4.470 0.006 0.000 0.298 48 S C 0.073 174.768 174.600 0.159 0.000 1.083 48 S CA -0.735 57.528 58.200 0.104 0.000 0.978 48 S CB 2.104 65.337 63.200 0.056 0.000 1.073 48 S HN 0.775 nan 8.310 nan 0.000 0.491 49 G N 1.046 109.911 108.800 0.109 0.000 2.420 49 G HA2 0.614 4.578 3.960 0.006 0.000 0.284 49 G HA3 0.614 4.578 3.960 0.006 0.000 0.284 49 G C -0.671 174.352 174.900 0.204 0.000 1.177 49 G CA -0.407 44.776 45.100 0.139 0.000 0.841 49 G HN 0.546 nan 8.290 nan 0.000 0.527 50 L N 0.499 121.852 121.223 0.216 0.000 2.267 50 L HA 0.725 5.069 4.340 0.006 0.000 0.264 50 L C 0.860 177.845 176.870 0.191 0.000 1.021 50 L CA -1.355 53.614 54.840 0.216 0.000 0.861 50 L CB 1.467 43.652 42.059 0.211 0.000 1.443 50 L HN 0.584 nan 8.230 nan 0.000 0.475 51 A N 0.430 123.342 122.820 0.154 0.000 2.477 51 A HA 0.271 4.594 4.320 0.006 0.000 0.246 51 A C 0.190 177.893 177.584 0.200 0.000 1.078 51 A CA -0.050 52.067 52.037 0.134 0.000 0.770 51 A CB -0.291 18.757 19.000 0.081 0.000 1.011 51 A HN 0.855 nan 8.150 nan 0.000 0.494 52 N N 0.509 119.316 118.700 0.178 0.000 2.780 52 N HA -0.162 4.582 4.740 0.006 0.000 0.247 52 N C 0.644 176.321 175.510 0.277 0.000 1.076 52 N CA 1.875 55.050 53.050 0.208 0.000 0.688 52 N CB -1.547 37.065 38.487 0.208 0.000 0.957 52 N HN 2.179 nan 8.380 nan 0.000 0.551 53 G N -1.608 107.291 108.800 0.164 0.000 2.246 53 G HA2 -0.274 3.689 3.960 0.006 0.000 0.273 53 G HA3 -0.274 3.689 3.960 0.006 0.000 0.273 53 G C -0.270 174.568 174.900 -0.103 0.000 1.055 53 G CA 0.472 45.585 45.100 0.021 0.000 0.851 53 G HN 0.440 nan 8.290 nan 0.000 0.500 54 W N -1.333 119.981 121.300 0.023 0.000 2.781 54 W HA 0.724 5.388 4.660 0.006 0.000 0.345 54 W C 0.335 176.876 176.519 0.038 0.000 1.085 54 W CA -0.553 56.807 57.345 0.024 0.000 1.198 54 W CB 1.846 31.319 29.460 0.023 0.000 1.423 54 W HN 0.628 nan 8.180 nan 0.000 0.532 55 V N 0.506 120.571 119.914 0.251 0.000 3.074 55 V HA 0.704 4.828 4.120 0.006 0.000 0.314 55 V C -1.194 175.025 176.094 0.208 0.000 1.117 55 V CA -1.408 61.005 62.300 0.188 0.000 1.014 55 V CB 2.031 33.910 31.823 0.094 0.000 1.057 55 V HN 0.597 nan 8.190 nan 0.000 0.438 56 I N 2.301 122.991 120.570 0.201 0.000 2.465 56 I HA 0.599 4.773 4.170 0.006 0.000 0.291 56 I C -0.334 175.888 176.117 0.174 0.000 1.014 56 I CA -0.926 60.480 61.300 0.176 0.000 1.093 56 I CB 1.852 39.950 38.000 0.162 0.000 1.267 56 I HN 0.771 nan 8.210 nan 0.000 0.431 57 M N 5.694 125.378 119.600 0.141 0.000 2.342 57 M HA 0.429 4.913 4.480 0.006 0.000 0.332 57 M C 0.760 177.199 176.300 0.232 0.000 1.166 57 M CA -0.436 54.973 55.300 0.182 0.000 1.086 57 M CB 1.245 33.901 32.600 0.094 0.000 1.541 57 M HN 0.661 nan 8.290 nan 0.000 0.462 58 G N 1.258 110.234 108.800 0.293 0.000 2.631 58 G HA2 0.197 4.160 3.960 0.006 0.000 0.271 58 G HA3 0.197 4.160 3.960 0.006 0.000 0.271 58 G C -1.791 173.130 174.900 0.034 0.000 1.302 58 G CA -0.962 44.222 45.100 0.141 0.000 1.002 58 G HN 0.515 nan 8.290 nan 0.000 0.519 59 P HA -0.049 nan 4.420 nan 0.000 0.221 59 P C 1.843 178.985 177.300 -0.264 0.000 1.150 59 P CA 1.449 64.468 63.100 -0.136 0.000 0.800 59 P CB -0.061 31.552 31.700 -0.144 0.000 0.787 60 G N -0.537 107.918 108.800 -0.574 0.000 2.422 60 G HA2 -0.244 3.720 3.960 0.006 0.000 0.218 60 G HA3 -0.244 3.720 3.960 0.006 0.000 0.218 60 G C 0.871 175.430 174.900 -0.568 0.000 1.146 60 G CA 0.456 44.923 45.100 -1.055 0.000 0.769 60 G HN 0.238 nan 8.290 nan 0.000 0.547 61 Y N -0.157 120.058 120.300 -0.142 0.000 2.470 61 Y HA 0.217 4.770 4.550 0.005 0.000 0.284 61 Y C 1.358 177.279 175.900 0.034 0.000 1.188 61 Y CA -0.382 57.768 58.100 0.083 0.000 1.269 61 Y CB -0.182 38.371 38.460 0.155 0.000 1.094 61 Y HN 0.266 nan 8.280 nan 0.000 0.518 62 N N 0.426 119.180 118.700 0.090 0.000 2.782 62 N HA -0.179 4.565 4.740 0.006 0.000 0.251 62 N C 0.828 176.377 175.510 0.066 0.000 1.101 62 N CA 1.004 54.089 53.050 0.059 0.000 0.764 62 N CB -1.285 37.246 38.487 0.074 0.000 1.122 62 N HN 0.608 nan 8.380 nan 0.000 0.561 63 G N 0.323 109.174 108.800 0.085 0.000 2.366 63 G HA2 -0.356 3.608 3.960 0.006 0.000 0.299 63 G HA3 -0.356 3.608 3.960 0.006 0.000 0.299 63 G C -0.221 174.724 174.900 0.075 0.000 1.020 63 G CA 0.767 45.910 45.100 0.073 0.000 1.026 63 G HN 0.894 nan 8.290 nan 0.000 0.512 64 E N -0.505 119.755 120.200 0.100 0.000 2.360 64 E HA 0.408 4.761 4.350 0.006 0.000 0.269 64 E C 0.412 177.070 176.600 0.096 0.000 1.022 64 E CA -0.641 55.810 56.400 0.086 0.000 0.887 64 E CB 0.337 30.084 29.700 0.078 0.000 0.990 64 E HN 0.370 nan 8.360 nan 0.000 0.426 65 I N 5.568 126.206 120.570 0.114 0.000 2.321 65 I HA 0.272 4.446 4.170 0.006 0.000 0.291 65 I C -0.091 176.207 176.117 0.302 0.000 0.998 65 I CA -0.302 61.106 61.300 0.180 0.000 1.227 65 I CB 0.870 38.941 38.000 0.119 0.000 1.368 65 I HN 0.525 nan 8.210 nan 0.000 0.466 66 K N 6.236 126.834 120.400 0.331 0.000 2.548 66 K HA 0.687 5.011 4.320 0.006 0.000 0.282 66 K C -3.189 173.348 176.600 -0.104 0.000 1.006 66 K CA -1.965 54.441 56.287 0.198 0.000 0.892 66 K CB 1.630 34.148 32.500 0.031 0.000 1.499 66 K HN 0.002 nan 8.250 nan 0.000 0.433 67 P HA 0.326 nan 4.420 nan 0.000 0.272 67 P C -0.464 176.626 177.300 -0.350 0.000 1.223 67 P CA 0.234 62.842 63.100 -0.820 0.000 0.784 67 P CB 0.945 32.142 31.700 -0.838 0.000 0.923 68 G N -0.246 108.396 108.800 -0.262 0.000 2.337 68 G HA2 0.453 4.416 3.960 0.006 0.000 0.298 68 G HA3 0.453 4.416 3.960 0.006 0.000 0.298 68 G C -1.321 173.538 174.900 -0.069 0.000 1.335 68 G CA -0.240 44.782 45.100 -0.131 0.000 0.875 68 G HN 0.674 nan 8.290 nan 0.000 0.579 69 T N -2.456 112.074 114.554 -0.039 0.000 2.930 69 T HA 1.030 5.384 4.350 0.006 0.000 0.290 69 T C -0.180 174.523 174.700 0.005 0.000 1.052 69 T CA 0.355 62.448 62.100 -0.013 0.000 1.017 69 T CB 1.939 70.796 68.868 -0.018 0.000 1.137 69 T HN 2.548 nan 8.240 nan 0.000 0.511 70 A N 0.674 123.504 122.820 0.016 0.000 2.594 70 A HA 0.641 4.964 4.320 0.006 0.000 0.296 70 A C 0.600 178.193 177.584 0.014 0.000 1.056 70 A CA -0.528 51.521 52.037 0.019 0.000 0.693 70 A CB 0.788 19.808 19.000 0.032 0.000 1.278 70 A HN 0.781 nan 8.150 nan 0.000 0.408 71 S N 0.296 116.000 115.700 0.007 0.000 2.461 71 S HA -0.015 4.459 4.470 0.006 0.000 0.228 71 S C 0.750 175.348 174.600 -0.003 0.000 1.005 71 S CA 1.281 59.483 58.200 0.003 0.000 0.942 71 S CB -0.455 62.745 63.200 0.001 0.000 0.776 71 S HN 0.935 nan 8.310 nan 0.000 0.514 72 N N 0.407 119.096 118.700 -0.018 0.000 2.362 72 N HA 0.530 5.273 4.740 0.006 0.000 0.299 72 N C -1.313 174.165 175.510 -0.054 0.000 1.170 72 N CA -0.516 52.504 53.050 -0.051 0.000 0.825 72 N CB 1.298 39.718 38.487 -0.112 0.000 1.299 72 N HN -0.225 nan 8.380 nan 0.000 0.502 73 T N -0.107 114.405 114.554 -0.071 0.000 2.971 73 T HA 0.256 4.610 4.350 0.006 0.000 0.304 73 T C -1.221 173.466 174.700 -0.021 0.000 1.038 73 T CA -0.361 61.743 62.100 0.007 0.000 1.007 73 T CB 0.307 69.225 68.868 0.083 0.000 1.055 73 T HN 0.457 nan 8.240 nan 0.000 0.451 74 W N 2.438 123.809 121.300 0.117 0.000 2.303 74 W HA 0.454 5.118 4.660 0.006 0.000 0.318 74 W C 0.290 176.917 176.519 0.180 0.000 1.362 74 W CA -0.373 57.046 57.345 0.124 0.000 1.234 74 W CB 0.437 29.953 29.460 0.093 0.000 1.248 74 W HN 0.611 nan 8.180 nan 0.000 0.546 75 c N 2.951 121.874 118.600 0.538 0.000 2.973 75 c HA 0.649 5.222 4.570 0.006 0.000 0.329 75 c C -0.978 173.500 174.090 0.648 0.000 1.327 75 c CA -0.993 55.645 56.329 0.514 0.000 1.632 75 c CB 1.489 44.292 42.510 0.489 0.000 2.098 75 c HN 0.500 nan 8.230 nan 0.000 0.469 76 Y N 0.392 120.983 120.300 0.485 0.000 2.513 76 Y HA 0.474 5.028 4.550 0.006 0.000 0.340 76 Y C -2.732 173.328 175.900 0.267 0.000 1.055 76 Y CA -2.060 56.278 58.100 0.397 0.000 1.020 76 Y CB 1.716 40.298 38.460 0.203 0.000 1.301 76 Y HN 0.469 nan 8.280 nan 0.000 0.453 77 P HA -0.004 nan 4.420 nan 0.000 0.262 77 P C 0.673 177.806 177.300 -0.279 0.000 1.182 77 P CA 0.796 63.499 63.100 -0.662 0.000 0.761 77 P CB 0.701 31.999 31.700 -0.669 0.000 0.795 78 T N -0.124 114.293 114.554 -0.228 0.000 2.737 78 T HA -0.198 4.156 4.350 0.006 0.000 0.269 78 T C 0.857 175.496 174.700 -0.101 0.000 1.040 78 T CA 1.283 63.324 62.100 -0.098 0.000 1.142 78 T CB -0.525 68.288 68.868 -0.092 0.000 0.861 78 T HN 0.305 nan 8.240 nan 0.000 0.456 79 N N 2.610 121.207 118.700 -0.172 0.000 2.696 79 N HA 0.423 5.167 4.740 0.006 0.000 0.246 79 N C -3.099 172.295 175.510 -0.194 0.000 1.057 79 N CA -2.160 50.797 53.050 -0.156 0.000 0.867 79 N CB 1.276 39.668 38.487 -0.158 0.000 1.141 79 N HN 0.194 nan 8.380 nan 0.000 0.517 80 P HA 0.184 nan 4.420 nan 0.000 0.276 80 P C -0.505 176.743 177.300 -0.086 0.000 1.244 80 P CA -0.509 62.494 63.100 -0.163 0.000 0.801 80 P CB 0.872 32.563 31.700 -0.015 0.000 1.006 81 V N 1.605 121.482 119.914 -0.062 0.000 2.455 81 V HA 0.204 4.328 4.120 0.006 0.000 0.273 81 V C 0.987 177.110 176.094 0.048 0.000 1.045 81 V CA -0.070 62.220 62.300 -0.016 0.000 0.976 81 V CB 0.076 31.890 31.823 -0.016 0.000 0.993 81 V HN 0.756 nan 8.190 nan 0.000 0.475 82 T N 1.100 115.704 114.554 0.084 0.000 2.881 82 T HA 0.587 4.941 4.350 0.006 0.000 0.278 82 T C 0.986 175.771 174.700 0.141 0.000 0.982 82 T CA 0.082 62.292 62.100 0.182 0.000 0.989 82 T CB 1.430 70.374 68.868 0.127 0.000 1.058 82 T HN 1.754 nan 8.240 nan 0.000 0.529 83 G N 0.885 109.824 108.800 0.233 0.000 2.295 83 G HA2 -0.215 3.748 3.960 0.006 0.000 0.287 83 G HA3 -0.215 3.748 3.960 0.006 0.000 0.287 83 G C -0.130 174.947 174.900 0.293 0.000 1.055 83 G CA 0.099 45.350 45.100 0.252 0.000 0.922 83 G HN 0.966 nan 8.290 nan 0.000 0.503 84 E N -0.904 119.278 120.200 -0.030 0.000 2.467 84 E HA 0.140 4.494 4.350 0.006 0.000 0.264 84 E C 1.097 177.684 176.600 -0.022 0.000 1.020 84 E CA 0.074 56.427 56.400 -0.077 0.000 0.945 84 E CB 0.751 30.129 29.700 -0.537 0.000 0.942 84 E HN 0.480 nan 8.360 nan 0.000 0.449 85 I N 4.433 124.889 120.570 -0.189 0.000 2.533 85 I HA 0.040 4.214 4.170 0.006 0.000 0.284 85 I C -1.941 174.063 176.117 -0.189 0.000 1.109 85 I CA -1.738 59.346 61.300 -0.360 0.000 1.412 85 I CB 0.035 37.679 38.000 -0.593 0.000 1.396 85 I HN 0.178 nan 8.210 nan 0.000 0.543 86 P HA -0.020 nan 4.420 nan 0.000 0.268 86 P C -0.173 177.073 177.300 -0.090 0.000 1.205 86 P CA -0.138 62.919 63.100 -0.073 0.000 0.771 86 P CB 0.489 32.153 31.700 -0.060 0.000 0.858 87 T N 4.410 118.930 114.554 -0.057 0.000 3.005 87 T HA 0.330 4.683 4.350 0.006 0.000 0.323 87 T C 0.194 174.868 174.700 -0.043 0.000 1.131 87 T CA -0.636 61.431 62.100 -0.056 0.000 0.977 87 T CB -1.000 67.842 68.868 -0.043 0.000 1.055 87 T HN 0.127 nan 8.240 nan 0.000 0.562 88 L N 3.684 124.879 121.223 -0.047 0.000 2.479 88 L HA 0.318 4.662 4.340 0.006 0.000 0.270 88 L C 1.364 178.219 176.870 -0.026 0.000 1.236 88 L CA -0.720 54.099 54.840 -0.034 0.000 0.823 88 L CB 0.233 42.272 42.059 -0.033 0.000 1.098 88 L HN 0.655 nan 8.230 nan 0.000 0.500 89 S N 0.531 116.219 115.700 -0.020 0.000 2.617 89 S HA 0.559 5.033 4.470 0.006 0.000 0.269 89 S C 0.089 174.684 174.600 -0.010 0.000 1.292 89 S CA -0.797 57.393 58.200 -0.017 0.000 1.010 89 S CB 1.408 64.597 63.200 -0.018 0.000 0.944 89 S HN 0.739 nan 8.310 nan 0.000 0.536 90 A N 1.195 124.011 122.820 -0.006 0.000 2.561 90 A HA 0.357 4.681 4.320 0.006 0.000 0.234 90 A C 0.008 177.598 177.584 0.009 0.000 1.055 90 A CA -0.335 51.705 52.037 0.005 0.000 0.756 90 A CB -0.556 18.447 19.000 0.005 0.000 0.986 90 A HN 1.214 nan 8.150 nan 0.000 0.505 91 L N 1.955 123.192 121.223 0.023 0.000 2.275 91 L HA 0.552 4.896 4.340 0.006 0.000 0.288 91 L C -1.006 175.880 176.870 0.027 0.000 1.046 91 L CA -0.310 54.545 54.840 0.025 0.000 0.805 91 L CB 1.278 43.360 42.059 0.037 0.000 1.193 91 L HN 0.552 nan 8.230 nan 0.000 0.426 92 D N 6.244 126.653 120.400 0.016 0.000 2.280 92 D HA 0.422 5.066 4.640 0.006 0.000 0.236 92 D C -0.298 176.007 176.300 0.009 0.000 1.082 92 D CA 0.219 54.227 54.000 0.013 0.000 0.834 92 D CB 1.764 42.565 40.800 0.002 0.000 1.100 92 D HN 0.526 nan 8.370 nan 0.000 0.486 93 I N 4.022 124.599 120.570 0.012 0.000 2.412 93 I HA 0.239 4.413 4.170 0.006 0.000 0.296 93 I C -1.949 174.160 176.117 -0.014 0.000 0.987 93 I CA -2.033 59.265 61.300 -0.004 0.000 1.180 93 I CB 1.887 39.884 38.000 -0.004 0.000 1.340 93 I HN 0.033 nan 8.210 nan 0.000 0.455 94 P HA -0.007 nan 4.420 nan 0.000 0.270 94 P C -0.655 176.607 177.300 -0.063 0.000 1.223 94 P CA -0.202 62.878 63.100 -0.032 0.000 0.785 94 P CB 0.646 32.322 31.700 -0.040 0.000 0.923 95 D N -0.443 119.944 120.400 -0.022 0.000 2.419 95 D HA 0.340 4.984 4.640 0.006 0.000 0.236 95 D C 0.484 176.532 176.300 -0.420 0.000 1.165 95 D CA 1.128 55.111 54.000 -0.028 0.000 0.882 95 D CB 0.366 41.323 40.800 0.261 0.000 1.201 95 D HN 0.608 nan 8.370 nan 0.000 0.443 96 G N 1.601 110.048 108.800 -0.589 0.000 2.349 96 G HA2 0.164 4.128 3.960 0.006 0.000 0.294 96 G HA3 0.164 4.128 3.960 0.006 0.000 0.294 96 G C -1.322 173.324 174.900 -0.423 0.000 1.380 96 G CA -0.760 43.739 45.100 -1.002 0.000 0.811 96 G HN 0.433 nan 8.290 nan 0.000 0.519 97 D N -0.014 120.216 120.400 -0.283 0.000 2.382 97 D HA 0.114 4.758 4.640 0.006 0.000 0.240 97 D C 1.396 177.637 176.300 -0.098 0.000 1.146 97 D CA 0.053 54.007 54.000 -0.077 0.000 0.897 97 D CB 1.954 42.741 40.800 -0.021 0.000 1.197 97 D HN 0.627 nan 8.370 nan 0.000 0.432 98 E N 0.779 120.938 120.200 -0.069 0.000 2.070 98 E HA -0.231 4.122 4.350 0.006 0.000 0.197 98 E C 1.827 178.411 176.600 -0.026 0.000 1.004 98 E CA 1.767 58.115 56.400 -0.086 0.000 0.805 98 E CB 0.117 29.793 29.700 -0.041 0.000 0.744 98 E HN 0.388 nan 8.360 nan 0.000 0.451 99 V N -1.019 118.915 119.914 0.035 0.000 2.759 99 V HA -0.146 3.978 4.120 0.006 0.000 0.256 99 V C 1.476 177.658 176.094 0.146 0.000 1.080 99 V CA 1.985 64.374 62.300 0.148 0.000 1.101 99 V CB -0.319 31.606 31.823 0.170 0.000 0.698 99 V HN 0.125 nan 8.190 nan 0.000 0.477 100 D N 0.804 121.210 120.400 0.011 0.000 2.162 100 D HA -0.043 4.601 4.640 0.006 0.000 0.203 100 D C 2.310 178.591 176.300 -0.032 0.000 0.967 100 D CA 1.521 55.495 54.000 -0.043 0.000 0.840 100 D CB 0.149 40.860 40.800 -0.149 0.000 0.972 100 D HN 0.490 nan 8.370 nan 0.000 0.482 101 V N 1.402 121.271 119.914 -0.075 0.000 2.307 101 V HA -0.239 3.885 4.120 0.006 0.000 0.245 101 V C 2.524 178.559 176.094 -0.097 0.000 1.045 101 V CA 1.540 63.790 62.300 -0.084 0.000 1.024 101 V CB -0.480 31.284 31.823 -0.099 0.000 0.651 101 V HN 0.163 nan 8.190 nan 0.000 0.449 102 Q N -1.151 118.569 119.800 -0.135 0.000 2.050 102 Q HA -0.246 4.098 4.340 0.006 0.000 0.202 102 Q C 2.180 177.910 176.000 -0.449 0.000 0.980 102 Q CA 2.000 57.604 55.803 -0.333 0.000 0.840 102 Q CB -0.340 28.238 28.738 -0.268 0.000 0.898 102 Q HN 0.802 nan 8.270 nan 0.000 0.424 103 W N 2.244 123.284 121.300 -0.433 0.000 2.302 103 W HA -0.267 4.397 4.660 0.006 0.000 0.320 103 W C 1.750 178.094 176.519 -0.293 0.000 1.241 103 W CA 1.827 58.896 57.345 -0.460 0.000 1.264 103 W CB -0.255 29.053 29.460 -0.253 0.000 1.154 103 W HN 0.121 nan 8.180 nan 0.000 0.483 104 R N -0.146 120.408 120.500 0.090 0.000 2.091 104 R HA -0.223 4.121 4.340 0.006 0.000 0.238 104 R C 2.244 178.467 176.300 -0.129 0.000 1.136 104 R CA 1.774 57.894 56.100 0.033 0.000 0.959 104 R CB -1.095 29.216 30.300 0.019 0.000 0.856 104 R HN 0.190 nan 8.270 nan 0.000 0.437 105 L N 0.992 122.068 121.223 -0.244 0.000 1.994 105 L HA -0.130 4.214 4.340 0.006 0.000 0.208 105 L C 2.143 178.643 176.870 -0.617 0.000 1.071 105 L CA 1.763 56.389 54.840 -0.357 0.000 0.745 105 L CB -0.489 41.339 42.059 -0.384 0.000 0.892 105 L HN 0.122 nan 8.230 nan 0.000 0.431 106 V N -3.769 115.634 119.914 -0.851 0.000 3.306 106 V HA -0.050 4.074 4.120 0.006 0.000 0.264 106 V C 1.598 177.333 176.094 -0.599 0.000 1.149 106 V CA 1.088 62.752 62.300 -1.060 0.000 1.143 106 V CB -1.270 29.867 31.823 -1.144 0.000 0.767 106 V HN 0.581 nan 8.190 nan 0.000 0.476 107 H N -0.079 118.670 119.070 -0.534 0.000 2.529 107 H HA 0.354 4.914 4.556 0.006 0.000 0.277 107 H C 0.354 175.595 175.328 -0.146 0.000 1.004 107 H CA 0.117 55.946 56.048 -0.365 0.000 1.167 107 H CB 0.003 29.432 29.762 -0.555 0.000 1.445 107 H HN 0.375 nan 8.280 nan 0.000 0.554 108 D N 0.326 120.728 120.400 0.002 0.000 2.374 108 D HA -0.014 4.629 4.640 0.006 0.000 0.240 108 D C 1.306 177.663 176.300 0.095 0.000 1.229 108 D CA 0.137 54.169 54.000 0.054 0.000 0.895 108 D CB 0.963 41.793 40.800 0.050 0.000 1.046 108 D HN 0.161 nan 8.370 nan 0.000 0.498 109 S N 3.286 119.021 115.700 0.059 0.000 2.351 109 S HA -0.206 4.268 4.470 0.006 0.000 0.220 109 S C 1.907 176.533 174.600 0.044 0.000 1.035 109 S CA 1.603 59.829 58.200 0.044 0.000 1.031 109 S CB -0.006 63.211 63.200 0.029 0.000 0.928 109 S HN 0.579 nan 8.310 nan 0.000 0.433 110 A N 1.539 124.384 122.820 0.042 0.000 1.930 110 A HA 0.004 4.327 4.320 0.006 0.000 0.217 110 A C 1.971 179.582 177.584 0.046 0.000 1.175 110 A CA 1.482 53.540 52.037 0.035 0.000 0.627 110 A CB -0.515 18.499 19.000 0.023 0.000 0.815 110 A HN 0.655 nan 8.150 nan 0.000 0.443 111 N N -2.585 116.158 118.700 0.071 0.000 2.356 111 N HA 0.115 4.859 4.740 0.006 0.000 0.178 111 N C 0.892 176.502 175.510 0.167 0.000 1.075 111 N CA 0.868 53.974 53.050 0.094 0.000 0.889 111 N CB 0.200 38.738 38.487 0.086 0.000 0.999 111 N HN 0.552 nan 8.380 nan 0.000 0.464 112 F N 0.388 120.331 119.950 -0.011 0.000 2.268 112 F HA 0.373 4.904 4.527 0.006 0.000 0.262 112 F C 1.793 177.577 175.800 -0.026 0.000 0.910 112 F CA -0.147 57.840 58.000 -0.022 0.000 1.142 112 F CB -0.356 38.601 39.000 -0.071 0.000 1.229 112 F HN -0.274 nan 8.300 nan 0.000 0.781 113 I N 1.253 121.753 120.570 -0.116 0.000 2.179 113 I HA -0.258 3.916 4.170 0.006 0.000 0.242 113 I C 2.171 178.173 176.117 -0.191 0.000 1.088 113 I CA 1.086 62.245 61.300 -0.234 0.000 1.357 113 I CB -0.433 37.533 38.000 -0.057 0.000 1.051 113 I HN 0.077 nan 8.210 nan 0.000 0.409 114 K N 0.641 121.002 120.400 -0.066 0.000 2.002 114 K HA -0.118 4.206 4.320 0.006 0.000 0.209 114 K C -0.351 176.298 176.600 0.082 0.000 1.048 114 K CA 1.577 57.882 56.287 0.029 0.000 0.930 114 K CB -1.863 30.698 32.500 0.101 0.000 0.714 114 K HN 0.314 nan 8.250 nan 0.000 0.438 115 P HA -0.085 nan 4.420 nan 0.000 0.219 115 P C 1.394 178.674 177.300 -0.033 0.000 1.150 115 P CA 1.565 64.691 63.100 0.042 0.000 0.814 115 P CB -0.249 31.454 31.700 0.004 0.000 0.787 116 T N -2.839 111.593 114.554 -0.203 0.000 2.812 116 T HA -0.049 4.305 4.350 0.006 0.000 0.264 116 T C 2.079 176.671 174.700 -0.179 0.000 1.042 116 T CA 1.393 63.347 62.100 -0.242 0.000 1.140 116 T CB -1.284 67.280 68.868 -0.506 0.000 0.870 116 T HN -0.032 nan 8.240 nan 0.000 0.445 117 S N 0.916 116.491 115.700 -0.208 0.000 2.359 117 S HA -0.064 4.410 4.470 0.006 0.000 0.224 117 S C 1.745 176.206 174.600 -0.231 0.000 1.035 117 S CA 1.266 59.332 58.200 -0.223 0.000 1.018 117 S CB -0.687 62.348 63.200 -0.275 0.000 0.876 117 S HN 0.576 nan 8.310 nan 0.000 0.448 118 Y N 1.258 121.452 120.300 -0.177 0.000 2.242 118 Y HA -0.031 4.523 4.550 0.006 0.000 0.291 118 Y C 2.196 177.915 175.900 -0.302 0.000 1.137 118 Y CA 0.654 58.566 58.100 -0.313 0.000 1.181 118 Y CB -0.529 37.779 38.460 -0.253 0.000 0.989 118 Y HN 0.193 nan 8.280 nan 0.000 0.527 119 L N 0.176 121.452 121.223 0.089 0.000 2.012 119 L HA -0.173 4.171 4.340 0.006 0.000 0.210 119 L C 2.396 179.319 176.870 0.089 0.000 1.073 119 L CA 2.154 57.090 54.840 0.159 0.000 0.748 119 L CB -1.143 40.972 42.059 0.092 0.000 0.891 119 L HN 0.108 nan 8.230 nan 0.000 0.431 120 A N -1.055 121.770 122.820 0.007 0.000 1.892 120 A HA -0.353 3.971 4.320 0.006 0.000 0.218 120 A C 2.308 179.970 177.584 0.130 0.000 1.188 120 A CA 2.063 54.108 52.037 0.013 0.000 0.631 120 A CB -1.271 17.632 19.000 -0.162 0.000 0.822 120 A HN 0.793 nan 8.150 nan 0.000 0.447 121 H N -1.655 117.352 119.070 -0.106 0.000 2.319 121 H HA -0.204 4.356 4.556 0.006 0.000 0.299 121 H C 1.713 177.033 175.328 -0.013 0.000 1.092 121 H CA 2.380 58.337 56.048 -0.152 0.000 1.302 121 H CB -0.422 29.115 29.762 -0.375 0.000 1.373 121 H HN 0.527 nan 8.280 nan 0.000 0.497 122 Y N -0.020 120.280 120.300 -0.001 0.000 2.352 122 Y HA -0.045 4.509 4.550 0.006 0.000 0.292 122 Y C 2.447 178.372 175.900 0.040 0.000 1.136 122 Y CA 0.741 58.823 58.100 -0.029 0.000 1.227 122 Y CB -0.416 38.098 38.460 0.090 0.000 0.991 122 Y HN 0.223 nan 8.280 nan 0.000 0.545 123 L N -1.389 119.896 121.223 0.102 0.000 2.478 123 L HA 0.084 4.428 4.340 0.006 0.000 0.223 123 L C 1.693 178.523 176.870 -0.067 0.000 1.140 123 L CA 1.013 55.788 54.840 -0.108 0.000 0.842 123 L CB -0.449 41.291 42.059 -0.532 0.000 0.953 123 L HN 0.443 nan 8.230 nan 0.000 0.452 124 G N -1.738 107.045 108.800 -0.027 0.000 2.148 124 G HA2 -0.271 3.693 3.960 0.006 0.000 0.203 124 G HA3 -0.271 3.693 3.960 0.006 0.000 0.203 124 G C -0.076 174.695 174.900 -0.214 0.000 0.993 124 G CA -0.669 44.363 45.100 -0.113 0.000 0.661 124 G HN 0.169 nan 8.290 nan 0.000 0.518 125 Y N 1.136 121.358 120.300 -0.129 0.000 2.497 125 Y HA 0.463 5.017 4.550 0.006 0.000 0.334 125 Y C 1.067 176.793 175.900 -0.290 0.000 1.199 125 Y CA 0.631 58.632 58.100 -0.165 0.000 1.425 125 Y CB 0.929 39.344 38.460 -0.076 0.000 1.291 125 Y HN 0.461 nan 8.280 nan 0.000 0.562 126 A N 2.761 125.344 122.820 -0.395 0.000 2.304 126 A HA 0.486 4.810 4.320 0.006 0.000 0.301 126 A C -1.056 176.322 177.584 -0.344 0.000 1.132 126 A CA -0.705 50.904 52.037 -0.712 0.000 0.819 126 A CB -0.229 17.837 19.000 -1.556 0.000 1.094 126 A HN 1.003 nan 8.150 nan 0.000 0.492 127 W N 0.523 121.764 121.300 -0.099 0.000 6.190 127 W HA -0.115 4.549 4.660 0.006 0.000 0.423 127 W C -0.298 176.181 176.519 -0.067 0.000 1.680 127 W CA -0.016 57.293 57.345 -0.060 0.000 1.036 127 W CB -1.859 27.585 29.460 -0.027 0.000 2.908 127 W HN 0.443 nan 8.180 nan 0.000 1.429 128 V N 1.953 121.895 119.914 0.046 0.000 2.125 128 V HA 0.762 4.886 4.120 0.006 0.000 0.263 128 V C 0.987 177.039 176.094 -0.070 0.000 1.365 128 V CA 0.253 62.532 62.300 -0.034 0.000 1.276 128 V CB 0.241 31.997 31.823 -0.112 0.000 1.350 128 V HN 0.559 nan 8.190 nan 0.000 0.487 129 G N 1.097 109.902 108.800 0.008 0.000 2.404 129 G HA2 0.520 4.484 3.960 0.006 0.000 0.298 129 G HA3 0.520 4.484 3.960 0.006 0.000 0.298 129 G C -0.293 174.622 174.900 0.026 0.000 1.577 129 G CA -0.113 44.983 45.100 -0.006 0.000 0.847 129 G HN 0.676 nan 8.290 nan 0.000 0.598 130 G N -0.682 108.123 108.800 0.009 0.000 2.634 130 G HA2 0.420 4.384 3.960 0.006 0.000 0.255 130 G HA3 0.420 4.384 3.960 0.006 0.000 0.255 130 G C 0.782 175.680 174.900 -0.003 0.000 1.205 130 G CA 0.123 45.225 45.100 0.004 0.000 0.884 130 G HN 0.933 nan 8.290 nan 0.000 0.549 131 N N -0.786 117.900 118.700 -0.023 0.000 2.336 131 N HA 0.032 4.776 4.740 0.006 0.000 0.189 131 N C 0.246 175.742 175.510 -0.023 0.000 1.113 131 N CA 0.123 53.149 53.050 -0.040 0.000 0.858 131 N CB 0.676 39.115 38.487 -0.080 0.000 0.970 131 N HN 0.295 nan 8.380 nan 0.000 0.471 132 D N -0.489 119.907 120.400 -0.006 0.000 2.336 132 D HA 0.117 4.761 4.640 0.006 0.000 0.228 132 D C -0.525 175.788 176.300 0.021 0.000 1.120 132 D CA 0.218 54.221 54.000 0.005 0.000 0.839 132 D CB 0.182 40.989 40.800 0.010 0.000 0.932 132 D HN 0.188 nan 8.370 nan 0.000 0.509 133 S N -0.661 115.052 115.700 0.020 0.000 2.588 133 S HA 0.253 4.726 4.470 0.006 0.000 0.275 133 S C 0.141 174.731 174.600 -0.017 0.000 1.130 133 S CA -0.540 57.687 58.200 0.045 0.000 0.855 133 S CB 1.557 64.814 63.200 0.095 0.000 1.116 133 S HN -0.160 nan 8.310 nan 0.000 0.472 134 Q N 0.745 120.477 119.800 -0.113 0.000 2.360 134 Q HA 0.233 4.577 4.340 0.006 0.000 0.202 134 Q C -0.993 174.697 176.000 -0.515 0.000 0.915 134 Q CA 0.559 56.141 55.803 -0.368 0.000 0.943 134 Q CB 0.265 28.654 28.738 -0.582 0.000 1.064 134 Q HN 0.604 nan 8.270 nan 0.000 0.511 135 Y N -0.667 119.624 120.300 -0.014 0.000 2.562 135 Y HA 0.361 4.915 4.550 0.006 0.000 0.343 135 Y C 0.072 175.885 175.900 -0.146 0.000 1.025 135 Y CA -1.900 56.164 58.100 -0.059 0.000 1.082 135 Y CB 1.093 39.541 38.460 -0.020 0.000 1.264 135 Y HN -0.207 nan 8.280 nan 0.000 0.478 136 V N 0.568 120.393 119.914 -0.148 0.000 2.715 136 V HA 0.582 4.705 4.120 0.006 0.000 0.299 136 V C 0.798 176.675 176.094 -0.362 0.000 1.054 136 V CA 0.330 62.386 62.300 -0.406 0.000 1.077 136 V CB 0.462 31.764 31.823 -0.868 0.000 0.972 136 V HN 1.281 nan 8.190 nan 0.000 0.484 137 G N 2.925 111.564 108.800 -0.269 0.000 2.143 137 G HA2 -0.201 3.762 3.960 0.006 0.000 0.249 137 G HA3 -0.201 3.762 3.960 0.006 0.000 0.249 137 G C -0.061 174.793 174.900 -0.076 0.000 0.981 137 G CA 0.506 45.497 45.100 -0.181 0.000 0.665 137 G HN 1.029 nan 8.290 nan 0.000 0.528 138 E N -0.553 119.622 120.200 -0.041 0.000 2.299 138 E HA 0.487 4.841 4.350 0.006 0.000 0.265 138 E C 0.133 176.738 176.600 0.008 0.000 0.911 138 E CA -0.576 55.828 56.400 0.007 0.000 0.789 138 E CB 1.249 30.985 29.700 0.061 0.000 1.246 138 E HN 0.071 nan 8.360 nan 0.000 0.427 139 D N 1.514 121.923 120.400 0.016 0.000 2.708 139 D HA -0.163 4.480 4.640 0.006 0.000 0.236 139 D C -0.934 175.368 176.300 0.003 0.000 1.146 139 D CA 0.643 54.652 54.000 0.015 0.000 0.662 139 D CB -0.356 40.455 40.800 0.019 0.000 1.059 139 D HN 0.245 nan 8.370 nan 0.000 0.428 140 M N 1.130 120.725 119.600 -0.008 0.000 2.084 140 M HA 0.247 4.731 4.480 0.006 0.000 0.351 140 M C 0.022 176.312 176.300 -0.017 0.000 1.240 140 M CA -0.420 54.868 55.300 -0.020 0.000 1.083 140 M CB 0.937 33.510 32.600 -0.044 0.000 1.593 140 M HN -0.068 nan 8.290 nan 0.000 0.463 141 D N 2.953 123.350 120.400 -0.004 0.000 2.425 141 D HA 0.251 4.895 4.640 0.006 0.000 0.247 141 D C 0.002 176.293 176.300 -0.016 0.000 1.147 141 D CA 0.065 54.068 54.000 0.005 0.000 0.879 141 D CB 1.206 42.019 40.800 0.021 0.000 1.179 141 D HN 0.459 nan 8.370 nan 0.000 0.456 142 V N 0.561 120.448 119.914 -0.045 0.000 2.409 142 V HA 0.691 4.815 4.120 0.006 0.000 0.291 142 V C -0.392 175.734 176.094 0.055 0.000 1.020 142 V CA -0.349 61.900 62.300 -0.084 0.000 0.848 142 V CB 1.739 33.312 31.823 -0.416 0.000 0.990 142 V HN 0.420 nan 8.190 nan 0.000 0.430 143 T N 5.180 119.819 114.554 0.141 0.000 2.863 143 T HA 0.555 4.909 4.350 0.006 0.000 0.285 143 T C -0.268 174.512 174.700 0.134 0.000 1.009 143 T CA -0.555 61.635 62.100 0.150 0.000 0.989 143 T CB 1.715 70.627 68.868 0.073 0.000 1.004 143 T HN 0.949 nan 8.240 nan 0.000 0.455 144 R N 1.561 122.035 120.500 -0.044 0.000 2.438 144 R HA 0.399 4.743 4.340 0.006 0.000 0.287 144 R C -1.087 175.043 176.300 -0.284 0.000 1.077 144 R CA -0.059 55.726 56.100 -0.525 0.000 1.034 144 R CB 0.311 30.216 30.300 -0.657 0.000 0.993 144 R HN 0.634 nan 8.270 nan 0.000 0.459 145 D N 3.053 123.266 120.400 -0.311 0.000 2.613 145 D HA 0.357 5.001 4.640 0.006 0.000 0.230 145 D C 0.158 176.374 176.300 -0.141 0.000 1.365 145 D CA 0.886 54.794 54.000 -0.153 0.000 0.976 145 D CB 1.269 42.029 40.800 -0.066 0.000 1.415 145 D HN 0.712 nan 8.370 nan 0.000 0.589 146 G N 3.753 112.486 108.800 -0.112 0.000 2.583 146 G HA2 -0.308 3.656 3.960 0.006 0.000 0.292 146 G HA3 -0.308 3.656 3.960 0.006 0.000 0.292 146 G C 0.469 175.305 174.900 -0.107 0.000 1.203 146 G CA 0.362 45.415 45.100 -0.079 0.000 0.987 146 G HN 0.571 nan 8.290 nan 0.000 0.554 147 D N 2.263 122.635 120.400 -0.047 0.000 2.342 147 D HA 0.370 5.013 4.640 0.006 0.000 0.221 147 D C 1.150 177.469 176.300 0.031 0.000 1.101 147 D CA 1.125 55.116 54.000 -0.014 0.000 0.837 147 D CB 0.270 41.105 40.800 0.059 0.000 0.938 147 D HN 0.668 nan 8.370 nan 0.000 0.508 148 G N -0.456 108.323 108.800 -0.034 0.000 3.209 148 G HA2 0.526 4.489 3.960 0.006 0.000 0.236 148 G HA3 0.526 4.489 3.960 0.006 0.000 0.236 148 G C -1.504 173.277 174.900 -0.198 0.000 1.329 148 G CA -0.671 44.490 45.100 0.101 0.000 1.015 148 G HN 0.031 nan 8.290 nan 0.000 0.571 149 W N -1.507 119.863 121.300 0.115 0.000 3.032 149 W HA 0.592 5.256 4.660 0.006 0.000 0.335 149 W C -0.942 175.597 176.519 0.034 0.000 1.154 149 W CA -0.624 56.747 57.345 0.043 0.000 1.204 149 W CB 2.382 31.836 29.460 -0.009 0.000 1.416 149 W HN 0.265 nan 8.180 nan 0.000 0.521 150 V N 4.082 124.132 119.914 0.227 0.000 2.444 150 V HA 0.457 4.581 4.120 0.006 0.000 0.294 150 V C -0.644 175.514 176.094 0.106 0.000 1.022 150 V CA -0.856 61.524 62.300 0.135 0.000 0.850 150 V CB 1.160 33.028 31.823 0.074 0.000 0.992 150 V HN 0.296 nan 8.190 nan 0.000 0.426 151 I N 5.543 126.161 120.570 0.080 0.000 2.362 151 I HA 0.679 4.853 4.170 0.006 0.000 0.289 151 I C -0.025 176.094 176.117 0.003 0.000 0.994 151 I CA -0.096 61.221 61.300 0.028 0.000 1.158 151 I CB 1.387 39.399 38.000 0.020 0.000 1.315 151 I HN 0.563 nan 8.210 nan 0.000 0.451 152 R N 3.667 124.167 120.500 -0.000 0.000 2.604 152 R HA 0.620 4.964 4.340 0.006 0.000 0.270 152 R C -0.427 175.874 176.300 0.002 0.000 1.052 152 R CA -0.795 55.307 56.100 0.003 0.000 0.902 152 R CB 1.761 32.072 30.300 0.019 0.000 1.233 152 R HN 0.793 nan 8.270 nan 0.000 0.455 153 G N 2.953 111.756 108.800 0.005 0.000 2.353 153 G HA2 -0.094 3.870 3.960 0.006 0.000 0.239 153 G HA3 -0.094 3.870 3.960 0.006 0.000 0.239 153 G C -0.093 174.811 174.900 0.007 0.000 1.295 153 G CA -0.261 44.843 45.100 0.006 0.000 0.884 153 G HN 0.672 nan 8.290 nan 0.000 0.537 154 N N 1.325 120.027 118.700 0.004 0.000 2.357 154 N HA -0.085 4.659 4.740 0.006 0.000 0.257 154 N C 0.466 175.971 175.510 -0.008 0.000 1.250 154 N CA 0.086 53.138 53.050 0.003 0.000 0.862 154 N CB 0.559 39.049 38.487 0.006 0.000 1.066 154 N HN 0.490 nan 8.380 nan 0.000 0.468 155 N N 1.872 120.566 118.700 -0.009 0.000 2.184 155 N HA 0.079 4.823 4.740 0.006 0.000 0.206 155 N C -1.070 174.424 175.510 -0.027 0.000 1.151 155 N CA -0.229 52.806 53.050 -0.024 0.000 0.878 155 N CB 0.225 38.701 38.487 -0.017 0.000 1.014 155 N HN 0.524 nan 8.380 nan 0.000 0.512 156 D N 0.226 120.616 120.400 -0.016 0.000 2.399 156 D HA 0.388 5.032 4.640 0.006 0.000 0.241 156 D C 1.312 177.599 176.300 -0.023 0.000 1.133 156 D CA 1.042 55.033 54.000 -0.015 0.000 0.890 156 D CB 0.694 41.491 40.800 -0.004 0.000 1.201 156 D HN 0.352 nan 8.370 nan 0.000 0.432 157 G N 0.501 109.288 108.800 -0.022 0.000 2.642 157 G HA2 0.091 4.055 3.960 0.006 0.000 0.231 157 G HA3 0.091 4.055 3.960 0.006 0.000 0.231 157 G C 0.328 175.204 174.900 -0.040 0.000 1.338 157 G CA -0.322 44.762 45.100 -0.026 0.000 0.883 157 G HN 0.769 nan 8.290 nan 0.000 0.570 158 G N -1.615 107.158 108.800 -0.044 0.000 2.552 158 G HA2 0.837 4.801 3.960 0.006 0.000 0.318 158 G HA3 0.837 4.801 3.960 0.006 0.000 0.318 158 G C 0.117 174.967 174.900 -0.083 0.000 1.240 158 G CA 0.578 45.642 45.100 -0.060 0.000 1.002 158 G HN 2.429 nan 8.290 nan 0.000 0.493 159 c N -0.989 117.545 118.600 -0.110 0.000 3.284 159 c HA 0.660 5.234 4.570 0.006 0.000 0.338 159 c C -1.479 172.515 174.090 -0.160 0.000 1.237 159 c CA -1.314 54.921 56.329 -0.156 0.000 1.276 159 c CB 1.443 43.806 42.510 -0.245 0.000 1.601 159 c HN 0.594 nan 8.230 nan 0.000 0.494 160 D N 0.827 121.138 120.400 -0.148 0.000 2.175 160 D HA 0.731 5.374 4.640 0.006 0.000 0.248 160 D C 0.502 176.725 176.300 -0.128 0.000 1.047 160 D CA 1.489 55.433 54.000 -0.092 0.000 0.883 160 D CB 1.645 42.430 40.800 -0.024 0.000 1.180 160 D HN 1.739 nan 8.370 nan 0.000 0.438 161 G N 0.538 109.334 108.800 -0.007 0.000 2.484 161 G HA2 -0.111 3.853 3.960 0.006 0.000 0.685 161 G HA3 -0.111 3.853 3.960 0.006 0.000 0.685 161 G C -1.255 173.770 174.900 0.209 0.000 1.294 161 G CA -1.141 44.061 45.100 0.170 0.000 0.879 161 G HN 0.312 nan 8.290 nan 0.000 0.646 162 Y N 2.487 122.966 120.300 0.298 0.000 2.569 162 Y HA 0.419 4.972 4.550 0.006 0.000 0.332 162 Y C 1.836 177.957 175.900 0.369 0.000 1.120 162 Y CA 0.931 59.181 58.100 0.250 0.000 1.416 162 Y CB 0.197 38.792 38.460 0.225 0.000 1.210 162 Y HN 0.847 nan 8.280 nan 0.000 0.528 163 R N 2.399 122.708 120.500 -0.319 0.000 3.516 163 R HA -0.266 4.078 4.340 0.006 0.000 0.271 163 R C 1.230 177.489 176.300 -0.068 0.000 1.098 163 R CA 0.806 56.747 56.100 -0.265 0.000 0.732 163 R CB -2.323 27.682 30.300 -0.492 0.000 1.152 163 R HN 0.883 nan 8.270 nan 0.000 0.455 164 c N -3.924 114.395 118.600 -0.468 0.000 2.449 164 c HA 0.098 4.672 4.570 0.006 0.000 0.283 164 c C 2.315 176.015 174.090 -0.651 0.000 1.453 164 c CA 0.375 55.925 56.329 -1.299 0.000 1.779 164 c CB -0.816 40.916 42.510 -1.297 0.000 1.779 164 c HN 0.607 nan 8.230 nan 0.000 0.546 165 G N -0.049 108.570 108.800 -0.303 0.000 2.712 165 G HA2 0.040 4.004 3.960 0.006 0.000 0.212 165 G HA3 0.040 4.004 3.960 0.006 0.000 0.212 165 G C 0.272 175.148 174.900 -0.040 0.000 1.142 165 G CA 0.297 45.306 45.100 -0.152 0.000 0.789 165 G HN 0.549 nan 8.290 nan 0.000 0.535 166 D N 1.758 122.187 120.400 0.049 0.000 2.619 166 D HA 0.176 4.820 4.640 0.006 0.000 0.224 166 D C 0.279 176.753 176.300 0.289 0.000 1.133 166 D CA 0.206 54.337 54.000 0.218 0.000 1.017 166 D CB 0.486 41.512 40.800 0.377 0.000 1.077 166 D HN 0.119 nan 8.370 nan 0.000 0.503 167 K N 0.664 121.163 120.400 0.166 0.000 2.218 167 K HA 0.213 4.537 4.320 0.006 0.000 0.276 167 K C 0.528 177.216 176.600 0.145 0.000 1.022 167 K CA -0.284 56.104 56.287 0.169 0.000 0.946 167 K CB 1.134 33.685 32.500 0.086 0.000 1.000 167 K HN 0.065 nan 8.250 nan 0.000 0.468 168 T N 1.474 116.103 114.554 0.126 0.000 2.907 168 T HA 0.305 4.659 4.350 0.006 0.000 0.298 168 T C -0.131 174.581 174.700 0.019 0.000 1.017 168 T CA -0.289 61.855 62.100 0.074 0.000 1.118 168 T CB 0.839 69.729 68.868 0.038 0.000 0.948 168 T HN 0.606 nan 8.240 nan 0.000 0.531 169 A N 3.510 126.332 122.820 0.003 0.000 2.342 169 A HA 0.763 5.087 4.320 0.006 0.000 0.323 169 A C -0.518 177.041 177.584 -0.042 0.000 1.125 169 A CA -0.756 51.279 52.037 -0.004 0.000 0.785 169 A CB 0.564 19.579 19.000 0.026 0.000 1.221 169 A HN 0.833 nan 8.150 nan 0.000 0.463 170 I N 1.784 122.336 120.570 -0.031 0.000 2.362 170 I HA 0.364 4.538 4.170 0.006 0.000 0.289 170 I C 0.132 176.279 176.117 0.051 0.000 0.994 170 I CA -0.319 60.969 61.300 -0.021 0.000 1.158 170 I CB 1.762 39.730 38.000 -0.055 0.000 1.315 170 I HN 0.652 nan 8.210 nan 0.000 0.451 171 K N 5.658 126.099 120.400 0.068 0.000 2.206 171 K HA 0.667 4.991 4.320 0.006 0.000 0.264 171 K C -1.343 175.343 176.600 0.144 0.000 0.967 171 K CA -0.578 55.774 56.287 0.108 0.000 0.844 171 K CB 1.706 34.251 32.500 0.075 0.000 1.099 171 K HN 0.389 nan 8.250 nan 0.000 0.441 172 V N 3.767 123.800 119.914 0.198 0.000 2.417 172 V HA 0.455 4.578 4.120 0.006 0.000 0.291 172 V C -0.410 175.783 176.094 0.166 0.000 1.024 172 V CA -0.420 61.977 62.300 0.161 0.000 0.861 172 V CB 0.998 32.922 31.823 0.169 0.000 0.985 172 V HN 1.004 nan 8.190 nan 0.000 0.436 173 S N 2.938 118.644 115.700 0.009 0.000 2.688 173 S HA 0.600 5.074 4.470 0.006 0.000 0.275 173 S C -0.159 174.407 174.600 -0.057 0.000 1.175 173 S CA -0.487 57.755 58.200 0.070 0.000 0.818 173 S CB 1.430 64.678 63.200 0.080 0.000 1.157 173 S HN 0.969 nan 8.310 nan 0.000 0.482 174 N N -0.350 118.392 118.700 0.071 0.000 2.738 174 N HA -0.153 4.591 4.740 0.006 0.000 0.249 174 N C -1.200 174.299 175.510 -0.019 0.000 1.047 174 N CA 0.363 53.433 53.050 0.034 0.000 0.707 174 N CB -1.969 36.510 38.487 -0.013 0.000 0.937 174 N HN 0.566 nan 8.380 nan 0.000 0.545 175 F N 0.334 120.300 119.950 0.027 0.000 2.529 175 F HA 0.433 4.964 4.527 0.006 0.000 0.365 175 F C 1.356 176.950 175.800 -0.344 0.000 1.102 175 F CA 0.847 58.784 58.000 -0.104 0.000 1.271 175 F CB 0.796 39.763 39.000 -0.054 0.000 1.120 175 F HN 0.281 nan 8.300 nan 0.000 0.579 176 A N 3.291 125.880 122.820 -0.385 0.000 2.539 176 A HA 0.797 5.121 4.320 0.006 0.000 0.296 176 A C -2.091 175.123 177.584 -0.615 0.000 1.073 176 A CA -0.654 51.107 52.037 -0.459 0.000 0.700 176 A CB 0.991 19.907 19.000 -0.140 0.000 1.296 176 A HN 0.607 nan 8.150 nan 0.000 0.405 177 Y N 0.618 120.998 120.300 0.133 0.000 2.327 177 Y HA 0.507 5.061 4.550 0.006 0.000 0.325 177 Y C 0.013 175.954 175.900 0.068 0.000 0.999 177 Y CA -0.882 57.280 58.100 0.103 0.000 1.195 177 Y CB 1.850 40.371 38.460 0.101 0.000 1.132 177 Y HN 0.725 nan 8.280 nan 0.000 0.455 178 N N 3.591 122.383 118.700 0.152 0.000 2.469 178 N HA 0.329 5.073 4.740 0.006 0.000 0.253 178 N C -1.398 174.141 175.510 0.048 0.000 0.970 178 N CA -0.518 52.588 53.050 0.092 0.000 0.940 178 N CB 0.837 39.358 38.487 0.056 0.000 1.128 178 N HN 0.770 nan 8.380 nan 0.000 0.503 179 L N 2.596 123.822 121.223 0.005 0.000 2.410 179 L HA 0.247 4.591 4.340 0.006 0.000 0.273 179 L C -0.340 176.465 176.870 -0.109 0.000 1.152 179 L CA -0.094 54.679 54.840 -0.112 0.000 0.855 179 L CB 0.425 42.300 42.059 -0.307 0.000 1.129 179 L HN 0.595 nan 8.230 nan 0.000 0.463 180 D N 6.915 127.260 120.400 -0.093 0.000 2.359 180 D HA 0.267 4.910 4.640 0.006 0.000 0.230 180 D C -1.713 174.507 176.300 -0.134 0.000 1.118 180 D CA -2.345 51.596 54.000 -0.098 0.000 0.844 180 D CB 1.505 42.283 40.800 -0.037 0.000 1.059 180 D HN 0.287 nan 8.370 nan 0.000 0.493 181 P HA -0.100 nan 4.420 nan 0.000 0.220 181 P C 0.378 177.559 177.300 -0.199 0.000 1.148 181 P CA 0.728 63.436 63.100 -0.654 0.000 0.803 181 P CB 0.499 31.333 31.700 -1.444 0.000 0.782 182 D N -0.021 120.288 120.400 -0.152 0.000 2.312 182 D HA -0.067 4.577 4.640 0.006 0.000 0.211 182 D C 1.709 177.994 176.300 -0.025 0.000 0.964 182 D CA 1.091 55.044 54.000 -0.079 0.000 0.877 182 D CB -0.355 40.398 40.800 -0.077 0.000 0.924 182 D HN 0.311 nan 8.370 nan 0.000 0.515 183 S N -0.181 115.527 115.700 0.013 0.000 2.631 183 S HA 0.012 4.485 4.470 0.006 0.000 0.217 183 S C 0.511 175.066 174.600 -0.075 0.000 0.958 183 S CA -0.740 57.454 58.200 -0.011 0.000 0.920 183 S CB -0.723 62.484 63.200 0.013 0.000 0.776 183 S HN 0.082 nan 8.310 nan 0.000 0.517 184 F N 3.447 123.232 119.950 -0.275 0.000 2.608 184 F HA 0.350 4.881 4.527 0.006 0.000 0.380 184 F C 0.251 175.820 175.800 -0.385 0.000 1.083 184 F CA 0.119 57.762 58.000 -0.594 0.000 1.266 184 F CB 0.303 38.916 39.000 -0.644 0.000 1.076 184 F HN 0.050 nan 8.300 nan 0.000 0.574 185 K N 4.880 124.562 120.400 -1.198 0.000 2.464 185 K HA 0.314 4.638 4.320 0.006 0.000 0.253 185 K C -1.529 174.417 176.600 -1.089 0.000 0.933 185 K CA -1.010 54.701 56.287 -0.961 0.000 0.801 185 K CB 2.018 34.212 32.500 -0.511 0.000 1.271 185 K HN 0.750 nan 8.250 nan 0.000 0.430 186 H N -1.100 117.511 119.070 -0.765 0.000 2.569 186 H HA 0.607 5.167 4.556 0.006 0.000 0.357 186 H C 0.337 175.551 175.328 -0.190 0.000 1.153 186 H CA -0.895 54.889 56.048 -0.440 0.000 1.193 186 H CB 1.445 30.872 29.762 -0.558 0.000 1.602 186 H HN 0.641 nan 8.280 nan 0.000 0.523 187 G N 0.536 109.407 108.800 0.119 0.000 2.481 187 G HA2 0.040 4.003 3.960 0.006 0.000 0.251 187 G HA3 0.040 4.003 3.960 0.006 0.000 0.251 187 G C -0.481 174.534 174.900 0.192 0.000 1.492 187 G CA -0.617 44.542 45.100 0.098 0.000 1.060 187 G HN 0.754 nan 8.290 nan 0.000 0.553 188 D N 0.107 120.597 120.400 0.149 0.000 2.371 188 D HA 0.240 4.884 4.640 0.006 0.000 0.256 188 D C 0.242 176.661 176.300 0.198 0.000 1.193 188 D CA 0.075 54.165 54.000 0.149 0.000 0.881 188 D CB 1.449 42.306 40.800 0.096 0.000 1.143 188 D HN -0.075 nan 8.370 nan 0.000 0.473 189 V N 3.184 123.209 119.914 0.185 0.000 2.508 189 V HA 0.038 4.162 4.120 0.006 0.000 0.281 189 V C 1.762 177.949 176.094 0.155 0.000 1.041 189 V CA 0.218 62.630 62.300 0.187 0.000 1.016 189 V CB 1.219 33.093 31.823 0.086 0.000 0.984 189 V HN 0.729 nan 8.190 nan 0.000 0.478 190 T N 2.029 116.687 114.554 0.173 0.000 2.904 190 T HA 0.090 4.444 4.350 0.006 0.000 0.243 190 T C 0.680 175.447 174.700 0.111 0.000 1.024 190 T CA -0.046 62.127 62.100 0.123 0.000 1.158 190 T CB 0.135 69.068 68.868 0.109 0.000 0.867 190 T HN 0.500 nan 8.240 nan 0.000 0.429 191 Q N 1.481 121.359 119.800 0.131 0.000 2.267 191 Q HA 0.587 4.930 4.340 0.006 0.000 0.255 191 Q C -0.868 175.210 176.000 0.130 0.000 0.923 191 Q CA 0.073 55.945 55.803 0.115 0.000 0.925 191 Q CB 1.484 30.285 28.738 0.106 0.000 1.195 191 Q HN 0.470 nan 8.270 nan 0.000 0.417 192 S N 2.397 118.158 115.700 0.103 0.000 2.855 192 S HA 0.154 4.627 4.470 0.006 0.000 0.140 192 S C -2.075 172.574 174.600 0.082 0.000 1.025 192 S CA -0.662 57.598 58.200 0.100 0.000 1.053 192 S CB -0.145 63.108 63.200 0.087 0.000 1.695 192 S HN 0.668 nan 8.310 nan 0.000 0.502 193 D N 0.913 121.365 120.400 0.086 0.000 2.934 193 D HA 0.424 5.068 4.640 0.006 0.000 0.230 193 D C -0.316 176.040 176.300 0.093 0.000 1.204 193 D CA -0.752 53.295 54.000 0.078 0.000 0.873 193 D CB 0.653 41.493 40.800 0.066 0.000 1.645 193 D HN 0.464 nan 8.370 nan 0.000 0.502 194 R N 0.878 121.431 120.500 0.089 0.000 2.294 194 R HA 0.501 4.844 4.340 0.006 0.000 0.319 194 R C -0.530 175.847 176.300 0.127 0.000 0.984 194 R CA -0.893 55.270 56.100 0.105 0.000 0.861 194 R CB 1.612 31.950 30.300 0.064 0.000 1.104 194 R HN 0.494 nan 8.270 nan 0.000 0.451 195 Q N 3.375 123.262 119.800 0.146 0.000 2.290 195 Q HA 0.193 4.537 4.340 0.006 0.000 0.259 195 Q C -1.029 175.074 176.000 0.171 0.000 0.941 195 Q CA -1.097 54.788 55.803 0.137 0.000 0.912 195 Q CB 1.450 30.237 28.738 0.081 0.000 1.244 195 Q HN 0.653 nan 8.270 nan 0.000 0.441 196 L N 6.257 127.559 121.223 0.132 0.000 2.385 196 L HA 0.074 4.418 4.340 0.006 0.000 0.281 196 L C 0.416 177.211 176.870 -0.124 0.000 1.106 196 L CA 0.415 55.190 54.840 -0.109 0.000 0.856 196 L CB 0.880 42.864 42.059 -0.125 0.000 1.186 196 L HN 0.666 nan 8.230 nan 0.000 0.453 197 V N 1.859 121.681 119.914 -0.153 0.000 2.599 197 V HA 0.320 4.444 4.120 0.006 0.000 0.245 197 V C 0.684 176.692 176.094 -0.143 0.000 1.046 197 V CA 0.656 62.904 62.300 -0.085 0.000 1.065 197 V CB -0.424 31.407 31.823 0.013 0.000 0.703 197 V HN 0.763 nan 8.190 nan 0.000 0.464 198 K N 0.653 120.897 120.400 -0.260 0.000 2.553 198 K HA 0.521 4.845 4.320 0.006 0.000 0.250 198 K C -1.020 175.378 176.600 -0.337 0.000 0.953 198 K CA -0.131 55.995 56.287 -0.267 0.000 0.800 198 K CB 1.847 34.181 32.500 -0.276 0.000 1.243 198 K HN 0.262 nan 8.250 nan 0.000 0.435 199 T N 3.447 117.848 114.554 -0.254 0.000 2.832 199 T HA 0.281 4.635 4.350 0.006 0.000 0.313 199 T C -0.376 174.195 174.700 -0.214 0.000 1.035 199 T CA -0.562 61.389 62.100 -0.247 0.000 0.950 199 T CB 0.416 69.170 68.868 -0.190 0.000 0.984 199 T HN 0.284 nan 8.240 nan 0.000 0.486 200 V N 5.226 124.998 119.914 -0.238 0.000 2.637 200 V HA 0.418 4.542 4.120 0.006 0.000 0.296 200 V C 0.680 176.666 176.094 -0.180 0.000 1.046 200 V CA -0.184 61.998 62.300 -0.195 0.000 1.066 200 V CB 0.523 32.224 31.823 -0.204 0.000 0.968 200 V HN 0.752 nan 8.190 nan 0.000 0.483 201 V N 1.536 121.352 119.914 -0.164 0.000 3.105 201 V HA 1.166 5.290 4.120 0.006 0.000 0.311 201 V C 0.094 176.069 176.094 -0.198 0.000 1.287 201 V CA 0.141 62.320 62.300 -0.202 0.000 1.066 201 V CB 1.455 33.147 31.823 -0.219 0.000 1.105 201 V HN 1.415 nan 8.190 nan 0.000 0.462 202 G N -1.109 107.494 108.800 -0.328 0.000 2.347 202 G HA2 0.316 4.279 3.960 0.006 0.000 0.224 202 G HA3 0.316 4.279 3.960 0.006 0.000 0.224 202 G C -2.124 172.437 174.900 -0.565 0.000 1.318 202 G CA -0.068 44.858 45.100 -0.291 0.000 1.016 202 G HN 1.233 nan 8.290 nan 0.000 0.469 203 W N -0.754 120.535 121.300 -0.018 0.000 3.003 203 W HA 0.841 5.504 4.660 0.005 0.000 0.362 203 W C 0.243 176.755 176.519 -0.012 0.000 1.213 203 W CA 0.049 57.385 57.345 -0.015 0.000 1.157 203 W CB 1.659 31.111 29.460 -0.014 0.000 1.493 203 W HN 1.280 nan 8.180 nan 0.000 0.589 212 Q N -0.356 119.394 119.800 -0.083 0.000 2.451 212 Q HA 0.869 5.213 4.340 0.006 0.000 0.281 212 Q C -1.035 174.918 176.000 -0.079 0.000 1.099 212 Q CA -0.235 55.482 55.803 -0.144 0.000 0.806 212 Q CB 2.207 30.780 28.738 -0.275 0.000 1.419 212 Q HN 0.578 nan 8.270 nan 0.000 0.427 213 S N -0.782 114.890 115.700 -0.046 0.000 2.655 213 S HA 0.626 5.099 4.470 0.006 0.000 0.266 213 S C -0.653 174.088 174.600 0.235 0.000 1.149 213 S CA -0.216 58.023 58.200 0.066 0.000 0.818 213 S CB 1.318 64.552 63.200 0.056 0.000 1.130 213 S HN 1.257 nan 8.310 nan 0.000 0.476 214 G N 0.338 109.263 108.800 0.208 0.000 2.283 214 G HA2 -0.239 3.725 3.960 0.006 0.000 0.280 214 G HA3 -0.239 3.725 3.960 0.006 0.000 0.280 214 G C -0.765 174.311 174.900 0.294 0.000 1.029 214 G CA 0.613 45.840 45.100 0.212 0.000 0.840 214 G HN 0.469 nan 8.290 nan 0.000 0.505 215 Y N 0.332 120.643 120.300 0.018 0.000 2.338 215 Y HA 0.399 4.952 4.550 0.006 0.000 0.328 215 Y C -0.166 175.746 175.900 0.020 0.000 0.965 215 Y CA -2.054 56.058 58.100 0.019 0.000 1.208 215 Y CB 1.537 40.008 38.460 0.020 0.000 1.132 215 Y HN 0.071 nan 8.280 nan 0.000 0.469 216 D N 3.567 124.020 120.400 0.087 0.000 2.393 216 D HA 0.162 4.806 4.640 0.006 0.000 0.232 216 D C -0.349 175.992 176.300 0.069 0.000 1.192 216 D CA -0.030 54.010 54.000 0.066 0.000 0.882 216 D CB 1.479 42.297 40.800 0.031 0.000 1.038 216 D HN 0.185 nan 8.370 nan 0.000 0.499 217 V N 3.721 123.682 119.914 0.078 0.000 2.390 217 V HA 0.032 4.156 4.120 0.006 0.000 0.260 217 V C 0.677 176.800 176.094 0.049 0.000 1.043 217 V CA 0.243 62.582 62.300 0.064 0.000 1.047 217 V CB -0.085 31.772 31.823 0.057 0.000 1.066 217 V HN 0.387 nan 8.190 nan 0.000 0.481 218 T N 6.699 121.281 114.554 0.048 0.000 2.767 218 T HA 0.534 4.887 4.350 0.006 0.000 0.284 218 T C -0.349 174.385 174.700 0.056 0.000 0.973 218 T CA -0.353 61.778 62.100 0.051 0.000 0.996 218 T CB 1.389 70.286 68.868 0.049 0.000 0.927 218 T HN 0.444 nan 8.240 nan 0.000 0.456 219 L N 4.812 126.074 121.223 0.064 0.000 2.272 219 L HA 0.580 4.924 4.340 0.006 0.000 0.289 219 L C 0.024 176.990 176.870 0.159 0.000 1.032 219 L CA -0.502 54.386 54.840 0.079 0.000 0.810 219 L CB 0.456 42.531 42.059 0.027 0.000 1.205 219 L HN 0.651 nan 8.230 nan 0.000 0.422 220 R N 4.459 125.062 120.500 0.171 0.000 2.388 220 R HA 0.561 4.904 4.340 0.006 0.000 0.314 220 R C -1.433 175.030 176.300 0.272 0.000 0.959 220 R CA -0.718 55.510 56.100 0.213 0.000 0.851 220 R CB 0.733 31.101 30.300 0.113 0.000 1.168 220 R HN 0.680 nan 8.270 nan 0.000 0.472 221 Y N -0.961 119.389 120.300 0.084 0.000 2.753 221 Y HA 0.603 5.157 4.550 0.006 0.000 0.324 221 Y C -1.118 174.845 175.900 0.104 0.000 1.147 221 Y CA -1.818 56.348 58.100 0.110 0.000 1.173 221 Y CB 1.128 39.690 38.460 0.171 0.000 1.361 221 Y HN 0.360 nan 8.280 nan 0.000 0.545 222 D N 0.933 121.264 120.400 -0.114 0.000 2.375 222 D HA 0.287 4.931 4.640 0.006 0.000 0.247 222 D C -0.778 175.379 176.300 -0.237 0.000 1.061 222 D CA -0.216 53.639 54.000 -0.242 0.000 0.834 222 D CB 2.132 42.888 40.800 -0.074 0.000 1.247 222 D HN 0.749 nan 8.370 nan 0.000 0.489 223 T N -1.241 113.136 114.554 -0.295 0.000 2.875 223 T HA 0.713 5.067 4.350 0.006 0.000 0.284 223 T C -0.206 174.452 174.700 -0.069 0.000 0.995 223 T CA -0.797 61.241 62.100 -0.103 0.000 1.060 223 T CB 1.825 70.685 68.868 -0.013 0.000 0.967 223 T HN 0.303 nan 8.240 nan 0.000 0.476 224 A N 2.316 125.101 122.820 -0.057 0.000 2.342 224 A HA 0.704 5.027 4.320 0.006 0.000 0.323 224 A C 0.020 177.610 177.584 0.010 0.000 1.125 224 A CA -0.847 51.165 52.037 -0.040 0.000 0.785 224 A CB 1.265 20.218 19.000 -0.079 0.000 1.221 224 A HN 0.857 nan 8.150 nan 0.000 0.463 225 T N 3.471 118.044 114.554 0.032 0.000 2.892 225 T HA 0.344 4.698 4.350 0.006 0.000 0.311 225 T C -0.742 174.024 174.700 0.110 0.000 1.033 225 T CA -0.574 61.568 62.100 0.071 0.000 0.991 225 T CB 0.260 69.167 68.868 0.065 0.000 0.981 225 T HN 0.625 nan 8.240 nan 0.000 0.457 226 N N 4.061 122.806 118.700 0.075 0.000 2.408 226 N HA 0.483 5.227 4.740 0.006 0.000 0.280 226 N C -0.730 174.812 175.510 0.054 0.000 1.002 226 N CA -0.603 52.469 53.050 0.038 0.000 0.907 226 N CB 1.765 40.227 38.487 -0.042 0.000 1.161 226 N HN 0.695 nan 8.380 nan 0.000 0.488 227 W N 0.421 121.584 121.300 -0.229 0.000 3.062 227 W HA 0.662 5.326 4.660 0.007 0.000 0.336 227 W C -1.095 175.200 176.519 -0.373 0.000 1.224 227 W CA -1.013 56.105 57.345 -0.379 0.000 1.159 227 W CB 0.463 29.693 29.460 -0.384 0.000 1.454 227 W HN 0.455 nan 8.180 nan 0.000 0.569 228 S N 0.853 116.283 115.700 -0.451 0.000 2.625 228 S HA 0.816 5.290 4.470 0.006 0.000 0.271 228 S C -1.197 173.239 174.600 -0.274 0.000 1.161 228 S CA -1.068 56.803 58.200 -0.548 0.000 0.820 228 S CB 2.788 65.742 63.200 -0.409 0.000 1.137 228 S HN 0.816 nan 8.310 nan 0.000 0.470 229 K N -0.707 119.595 120.400 -0.163 0.000 2.568 229 K HA 0.706 5.030 4.320 0.006 0.000 0.273 229 K C -1.142 175.525 176.600 0.111 0.000 0.951 229 K CA -0.743 55.607 56.287 0.104 0.000 0.854 229 K CB 1.522 34.188 32.500 0.277 0.000 1.424 229 K HN 0.851 nan 8.250 nan 0.000 0.427 230 T N -0.843 113.863 114.554 0.253 0.000 2.940 230 T HA 0.513 4.867 4.350 0.006 0.000 0.288 230 T C -0.660 174.222 174.700 0.304 0.000 1.033 230 T CA -1.012 61.197 62.100 0.183 0.000 1.033 230 T CB 0.956 69.878 68.868 0.091 0.000 1.079 230 T HN 0.559 nan 8.240 nan 0.000 0.496 231 N N 1.424 120.251 118.700 0.211 0.000 2.573 231 N HA 0.252 4.996 4.740 0.006 0.000 0.262 231 N C 0.719 176.287 175.510 0.096 0.000 1.029 231 N CA -0.450 52.763 53.050 0.271 0.000 0.882 231 N CB 1.649 40.331 38.487 0.326 0.000 1.204 231 N HN 0.714 nan 8.380 nan 0.000 0.519 232 T N 0.644 115.191 114.554 -0.012 0.000 2.737 232 T HA -0.119 4.235 4.350 0.006 0.000 0.269 232 T C 0.055 174.466 174.700 -0.480 0.000 1.040 232 T CA 1.754 63.673 62.100 -0.302 0.000 1.142 232 T CB -0.129 68.471 68.868 -0.446 0.000 0.861 232 T HN 0.454 nan 8.240 nan 0.000 0.456 233 Y N -1.718 118.630 120.300 0.080 0.000 2.698 233 Y HA 0.616 5.170 4.550 0.006 0.000 0.332 233 Y C 1.329 177.270 175.900 0.068 0.000 1.119 233 Y CA -1.298 56.834 58.100 0.053 0.000 1.109 233 Y CB 0.782 39.257 38.460 0.024 0.000 1.308 233 Y HN -0.135 nan 8.280 nan 0.000 0.499 234 G N -0.279 108.667 108.800 0.244 0.000 2.838 234 G HA2 -0.040 3.924 3.960 0.006 0.000 0.210 234 G HA3 -0.040 3.924 3.960 0.006 0.000 0.210 234 G C 1.242 176.196 174.900 0.089 0.000 1.153 234 G CA 0.180 45.364 45.100 0.140 0.000 0.778 234 G HN 0.486 nan 8.290 nan 0.000 0.539 235 L N 1.753 123.005 121.223 0.048 0.000 2.079 235 L HA -0.084 4.259 4.340 0.006 0.000 0.210 235 L C 2.755 179.613 176.870 -0.019 0.000 1.081 235 L CA 2.118 56.903 54.840 -0.092 0.000 0.752 235 L CB -0.657 41.289 42.059 -0.187 0.000 0.896 235 L HN 0.186 nan 8.230 nan 0.000 0.433 236 S N -0.263 115.510 115.700 0.122 0.000 2.400 236 S HA -0.287 4.187 4.470 0.006 0.000 0.234 236 S C 1.680 176.431 174.600 0.252 0.000 1.049 236 S CA 1.812 60.170 58.200 0.264 0.000 1.039 236 S CB -0.595 62.853 63.200 0.413 0.000 0.856 236 S HN 0.645 nan 8.310 nan 0.000 0.465 237 E N 0.702 121.005 120.200 0.172 0.000 2.268 237 E HA -0.056 4.298 4.350 0.006 0.000 0.195 237 E C 1.663 178.358 176.600 0.158 0.000 0.995 237 E CA 0.689 57.181 56.400 0.154 0.000 0.836 237 E CB -0.037 29.732 29.700 0.114 0.000 0.763 237 E HN 0.500 nan 8.360 nan 0.000 0.491 238 K N 0.817 121.307 120.400 0.149 0.000 2.360 238 K HA 0.087 4.411 4.320 0.006 0.000 0.196 238 K C 0.612 177.383 176.600 0.286 0.000 1.049 238 K CA -0.018 56.398 56.287 0.216 0.000 1.049 238 K CB 1.195 33.859 32.500 0.273 0.000 0.881 238 K HN -0.017 nan 8.250 nan 0.000 0.542 239 V N 1.315 121.365 119.914 0.226 0.000 2.583 239 V HA 0.336 4.459 4.120 0.006 0.000 0.287 239 V C -0.163 176.085 176.094 0.257 0.000 1.051 239 V CA -0.158 62.291 62.300 0.248 0.000 1.010 239 V CB 1.141 33.035 31.823 0.117 0.000 0.988 239 V HN 0.270 nan 8.190 nan 0.000 0.478 240 T N 1.819 116.508 114.554 0.224 0.000 2.887 240 T HA 0.613 4.967 4.350 0.006 0.000 0.292 240 T C -0.229 174.576 174.700 0.174 0.000 1.087 240 T CA -0.367 61.858 62.100 0.209 0.000 1.009 240 T CB 1.726 70.695 68.868 0.169 0.000 1.203 240 T HN 1.016 nan 8.240 nan 0.000 0.518 241 T N -0.059 114.608 114.554 0.188 0.000 2.829 241 T HA 0.387 4.741 4.350 0.006 0.000 0.280 241 T C 0.947 175.733 174.700 0.143 0.000 0.999 241 T CA -0.758 61.448 62.100 0.177 0.000 0.983 241 T CB 1.443 70.501 68.868 0.317 0.000 0.968 241 T HN 0.819 nan 8.240 nan 0.000 0.446 242 K N 3.309 123.772 120.400 0.106 0.000 2.057 242 K HA 0.013 4.337 4.320 0.006 0.000 0.207 242 K C 0.206 176.859 176.600 0.089 0.000 1.049 242 K CA 1.037 57.373 56.287 0.083 0.000 0.931 242 K CB 0.115 32.650 32.500 0.058 0.000 0.714 242 K HN 0.559 nan 8.250 nan 0.000 0.440 243 N N 1.589 120.358 118.700 0.114 0.000 2.284 243 N HA 0.070 4.814 4.740 0.006 0.000 0.300 243 N C -1.439 174.175 175.510 0.174 0.000 1.047 243 N CA -0.528 52.592 53.050 0.115 0.000 0.821 243 N CB 1.864 40.406 38.487 0.091 0.000 1.337 243 N HN 0.141 nan 8.380 nan 0.000 0.482 244 K N 0.867 121.332 120.400 0.107 0.000 2.448 244 K HA 0.225 4.549 4.320 0.006 0.000 0.278 244 K C -0.633 176.045 176.600 0.129 0.000 1.009 244 K CA 0.134 56.456 56.287 0.058 0.000 0.995 244 K CB -0.022 32.480 32.500 0.004 0.000 0.917 244 K HN 0.481 nan 8.250 nan 0.000 0.481 245 F N -1.197 118.748 119.950 -0.008 0.000 2.613 245 F HA 0.528 5.059 4.527 0.006 0.000 0.314 245 F C -1.118 174.659 175.800 -0.039 0.000 1.075 245 F CA -1.494 56.488 58.000 -0.030 0.000 0.945 245 F CB 1.515 40.485 39.000 -0.049 0.000 1.310 245 F HN 0.296 nan 8.300 nan 0.000 0.467 246 K N 2.458 122.955 120.400 0.162 0.000 2.211 246 K HA 0.084 4.408 4.320 0.006 0.000 0.275 246 K C -0.697 175.995 176.600 0.152 0.000 1.024 246 K CA -0.633 55.684 56.287 0.049 0.000 0.887 246 K CB 1.087 33.598 32.500 0.020 0.000 1.084 246 K HN 0.685 nan 8.250 nan 0.000 0.463 247 W N 6.660 127.862 121.300 -0.163 0.000 2.343 247 W HA -0.009 4.654 4.660 0.006 0.000 0.337 247 W C -1.991 174.411 176.519 -0.194 0.000 1.320 247 W CA -1.044 56.192 57.345 -0.183 0.000 1.290 247 W CB 0.317 29.526 29.460 -0.418 0.000 1.206 247 W HN 0.430 nan 8.180 nan 0.000 0.565 248 P HA -0.036 nan 4.420 nan 0.000 0.268 248 P C -0.427 176.802 177.300 -0.119 0.000 1.205 248 P CA -0.248 62.645 63.100 -0.346 0.000 0.771 248 P CB 0.926 32.194 31.700 -0.720 0.000 0.858 249 L N 4.432 125.629 121.223 -0.044 0.000 2.456 249 L HA 0.168 4.511 4.340 0.006 0.000 0.272 249 L C -0.434 176.449 176.870 0.022 0.000 1.189 249 L CA 0.278 55.128 54.840 0.017 0.000 0.846 249 L CB 0.554 42.608 42.059 -0.009 0.000 1.111 249 L HN 0.136 nan 8.230 nan 0.000 0.475 250 V N 6.305 126.253 119.914 0.057 0.000 2.501 250 V HA 0.762 4.886 4.120 0.006 0.000 0.277 250 V C 0.400 176.504 176.094 0.016 0.000 1.004 250 V CA 0.283 62.572 62.300 -0.019 0.000 0.862 250 V CB 0.124 31.838 31.823 -0.182 0.000 1.035 250 V HN 1.265 nan 8.190 nan 0.000 0.448 251 G N 4.255 113.060 108.800 0.009 0.000 2.451 251 G HA2 -0.129 3.835 3.960 0.006 0.000 0.208 251 G HA3 -0.129 3.835 3.960 0.006 0.000 0.208 251 G C 0.100 175.016 174.900 0.027 0.000 1.248 251 G CA 0.171 45.287 45.100 0.027 0.000 0.989 251 G HN 0.524 nan 8.290 nan 0.000 0.559 252 E N 0.494 120.719 120.200 0.041 0.000 2.476 252 E HA 0.213 4.567 4.350 0.006 0.000 0.196 252 E C 0.898 177.532 176.600 0.057 0.000 1.029 252 E CA 0.638 57.056 56.400 0.031 0.000 0.896 252 E CB 0.348 30.067 29.700 0.032 0.000 1.012 252 E HN 0.664 nan 8.360 nan 0.000 0.475 253 T N -0.443 114.158 114.554 0.079 0.000 2.875 253 T HA 0.209 4.563 4.350 0.006 0.000 0.307 253 T C -0.012 174.656 174.700 -0.053 0.000 1.013 253 T CA -0.657 61.515 62.100 0.120 0.000 0.970 253 T CB 0.444 69.426 68.868 0.190 0.000 0.986 253 T HN -0.082 nan 8.240 nan 0.000 0.536 254 E N 3.122 123.076 120.200 -0.410 0.000 2.417 254 E HA 0.206 4.560 4.350 0.006 0.000 0.261 254 E C -0.193 176.297 176.600 -0.183 0.000 1.000 254 E CA -0.007 56.140 56.400 -0.421 0.000 0.919 254 E CB 0.584 29.801 29.700 -0.804 0.000 0.955 254 E HN 0.610 nan 8.360 nan 0.000 0.455 255 L N 1.961 123.140 121.223 -0.073 0.000 2.334 255 L HA 0.352 4.696 4.340 0.006 0.000 0.273 255 L C 0.118 176.969 176.870 -0.032 0.000 1.013 255 L CA -0.638 54.198 54.840 -0.006 0.000 0.816 255 L CB 1.985 44.083 42.059 0.065 0.000 1.278 255 L HN 0.404 nan 8.230 nan 0.000 0.431 256 S N 3.511 119.190 115.700 -0.035 0.000 2.158 256 S HA 0.588 5.061 4.470 0.006 0.000 0.160 256 S C -0.789 173.750 174.600 -0.100 0.000 1.693 256 S CA -0.367 57.803 58.200 -0.050 0.000 1.251 256 S CB -0.260 62.925 63.200 -0.026 0.000 1.153 256 S HN 0.403 nan 8.310 nan 0.000 0.439 257 I N 2.410 122.874 120.570 -0.177 0.000 2.499 257 I HA 0.465 4.639 4.170 0.006 0.000 0.288 257 I C -0.212 175.739 176.117 -0.277 0.000 1.048 257 I CA -0.510 60.565 61.300 -0.376 0.000 1.062 257 I CB 2.065 39.583 38.000 -0.803 0.000 1.238 257 I HN 0.401 nan 8.210 nan 0.000 0.426 258 E N 6.216 126.275 120.200 -0.236 0.000 2.195 258 E HA 0.509 4.863 4.350 0.006 0.000 0.271 258 E C -1.231 175.197 176.600 -0.287 0.000 0.923 258 E CA -0.799 55.469 56.400 -0.219 0.000 0.790 258 E CB 1.857 31.485 29.700 -0.119 0.000 1.155 258 E HN 0.378 nan 8.360 nan 0.000 0.402 259 I N 3.291 123.580 120.570 -0.468 0.000 2.328 259 I HA 0.271 4.445 4.170 0.006 0.000 0.287 259 I C 0.443 176.389 176.117 -0.286 0.000 1.012 259 I CA -0.471 60.541 61.300 -0.479 0.000 1.195 259 I CB 0.478 37.898 38.000 -0.966 0.000 1.350 259 I HN 0.526 nan 8.210 nan 0.000 0.464 260 A N 5.344 128.093 122.820 -0.119 0.000 2.445 260 A HA 0.590 4.914 4.320 0.006 0.000 0.242 260 A C 0.723 178.311 177.584 0.006 0.000 1.075 260 A CA -0.053 51.960 52.037 -0.040 0.000 0.777 260 A CB 0.343 19.338 19.000 -0.007 0.000 1.013 260 A HN 0.863 nan 8.150 nan 0.000 0.493 261 A N 1.565 124.407 122.820 0.035 0.000 2.292 261 A HA 0.441 4.765 4.320 0.006 0.000 0.265 261 A C 0.946 178.574 177.584 0.074 0.000 1.133 261 A CA 0.273 52.353 52.037 0.072 0.000 0.807 261 A CB -0.328 18.714 19.000 0.070 0.000 1.102 261 A HN 1.769 nan 8.150 nan 0.000 0.502 262 N N -0.759 117.992 118.700 0.086 0.000 2.700 262 N HA -0.186 4.558 4.740 0.006 0.000 0.265 262 N C -0.314 175.244 175.510 0.081 0.000 0.975 262 N CA 1.672 54.771 53.050 0.082 0.000 0.800 262 N CB -0.953 37.572 38.487 0.063 0.000 0.908 262 N HN 0.737 nan 8.380 nan 0.000 0.551 263 Q N -0.267 119.593 119.800 0.101 0.000 2.327 263 Q HA 0.243 4.587 4.340 0.006 0.000 0.265 263 Q C -0.678 175.405 176.000 0.137 0.000 0.993 263 Q CA -0.554 55.306 55.803 0.096 0.000 0.885 263 Q CB 1.022 29.800 28.738 0.067 0.000 1.379 263 Q HN 0.407 nan 8.270 nan 0.000 0.408 264 S N 3.158 118.941 115.700 0.139 0.000 2.558 264 S HA -0.061 4.412 4.470 0.006 0.000 0.287 264 S C 0.833 175.578 174.600 0.241 0.000 1.321 264 S CA -0.250 58.066 58.200 0.193 0.000 1.048 264 S CB 0.415 63.711 63.200 0.160 0.000 0.844 264 S HN 0.882 nan 8.310 nan 0.000 0.512 265 W N 3.106 124.472 121.300 0.110 0.000 2.358 265 W HA -0.144 4.520 4.660 0.006 0.000 0.303 265 W C 2.111 178.715 176.519 0.142 0.000 1.208 265 W CA 1.275 58.699 57.345 0.131 0.000 1.274 265 W CB -0.747 28.805 29.460 0.154 0.000 1.138 265 W HN 0.951 nan 8.180 nan 0.000 0.515 266 A N 0.295 123.278 122.820 0.272 0.000 2.121 266 A HA -0.181 4.143 4.320 0.006 0.000 0.218 266 A C 1.976 179.588 177.584 0.045 0.000 1.154 266 A CA 1.961 54.088 52.037 0.149 0.000 0.679 266 A CB -0.988 18.117 19.000 0.175 0.000 0.795 266 A HN 0.347 nan 8.150 nan 0.000 0.458 267 S N -0.925 114.802 115.700 0.044 0.000 2.528 267 S HA 0.035 4.508 4.470 0.006 0.000 0.219 267 S C 0.686 175.258 174.600 -0.047 0.000 0.985 267 S CA -0.013 58.190 58.200 0.004 0.000 0.914 267 S CB -0.131 63.086 63.200 0.030 0.000 0.776 267 S HN 0.610 nan 8.310 nan 0.000 0.526 268 Q N 1.451 121.201 119.800 -0.083 0.000 2.509 268 Q HA 0.421 4.765 4.340 0.006 0.000 0.236 268 Q C -0.746 175.148 176.000 -0.177 0.000 1.073 268 Q CA -0.354 55.388 55.803 -0.102 0.000 0.867 268 Q CB 0.733 29.432 28.738 -0.065 0.000 1.181 268 Q HN 0.307 nan 8.270 nan 0.000 0.526 269 N N 1.006 119.532 118.700 -0.289 0.000 2.170 269 N HA 0.227 4.971 4.740 0.006 0.000 0.222 269 N C -0.084 174.928 175.510 -0.830 0.000 1.218 269 N CA 0.229 53.037 53.050 -0.402 0.000 0.889 269 N CB 1.951 40.289 38.487 -0.248 0.000 1.083 269 N HN 0.629 nan 8.380 nan 0.000 0.520 270 G N -1.419 106.609 108.800 -1.287 0.000 2.328 270 G HA2 0.493 4.457 3.960 0.006 0.000 0.295 270 G HA3 0.493 4.457 3.960 0.006 0.000 0.295 270 G C -1.319 172.760 174.900 -1.369 0.000 1.413 270 G CA -0.125 43.839 45.100 -1.893 0.000 0.817 270 G HN 0.227 nan 8.290 nan 0.000 0.546 271 G N -1.742 106.302 108.800 -1.260 0.000 2.576 271 G HA2 0.705 4.669 3.960 0.006 0.000 0.290 271 G HA3 0.705 4.669 3.960 0.006 0.000 0.290 271 G C -1.405 173.406 174.900 -0.148 0.000 1.442 271 G CA 0.590 45.483 45.100 -0.345 0.000 0.792 271 G HN 1.648 nan 8.290 nan 0.000 0.491 272 S N -0.509 115.178 115.700 -0.022 0.000 2.680 272 S HA 0.697 5.171 4.470 0.006 0.000 0.262 272 S C -0.686 173.922 174.600 0.014 0.000 1.138 272 S CA -0.360 57.834 58.200 -0.010 0.000 1.072 272 S CB 0.990 64.154 63.200 -0.060 0.000 1.097 272 S HN 0.790 nan 8.310 nan 0.000 0.468 273 T N 3.005 117.579 114.554 0.034 0.000 2.887 273 T HA 0.730 5.083 4.350 0.006 0.000 0.288 273 T C -0.623 174.072 174.700 -0.008 0.000 1.021 273 T CA -0.703 61.407 62.100 0.016 0.000 1.000 273 T CB 1.724 70.610 68.868 0.030 0.000 1.034 273 T HN 0.665 nan 8.240 nan 0.000 0.467 274 T N -0.542 113.998 114.554 -0.023 0.000 3.008 274 T HA 0.583 4.937 4.350 0.006 0.000 0.328 274 T C -0.213 174.455 174.700 -0.053 0.000 1.020 274 T CA -0.894 61.180 62.100 -0.044 0.000 1.043 274 T CB 0.443 69.284 68.868 -0.045 0.000 1.010 274 T HN 0.633 nan 8.240 nan 0.000 0.466 275 T N 0.688 115.199 114.554 -0.072 0.000 2.925 275 T HA 0.673 5.027 4.350 0.006 0.000 0.285 275 T C 0.187 174.807 174.700 -0.133 0.000 1.021 275 T CA -0.841 61.212 62.100 -0.078 0.000 1.042 275 T CB 1.415 70.247 68.868 -0.061 0.000 1.037 275 T HN 0.474 nan 8.240 nan 0.000 0.481 276 S N 1.600 117.237 115.700 -0.106 0.000 2.548 276 S HA 0.479 4.953 4.470 0.006 0.000 0.277 276 S C -0.350 174.166 174.600 -0.141 0.000 1.315 276 S CA -0.743 57.381 58.200 -0.127 0.000 1.050 276 S CB -0.158 63.010 63.200 -0.054 0.000 0.918 276 S HN 0.549 nan 8.310 nan 0.000 0.497 277 L N 3.209 124.303 121.223 -0.215 0.000 2.504 277 L HA 0.327 4.671 4.340 0.006 0.000 0.265 277 L C 0.136 177.061 176.870 0.092 0.000 0.975 277 L CA -0.514 54.265 54.840 -0.101 0.000 0.864 277 L CB 1.744 43.698 42.059 -0.175 0.000 1.212 277 L HN 0.720 nan 8.230 nan 0.000 0.416 278 S N 2.661 118.424 115.700 0.105 0.000 2.601 278 S HA 0.610 5.083 4.470 0.006 0.000 0.271 278 S C -0.557 174.136 174.600 0.155 0.000 1.305 278 S CA -0.487 57.799 58.200 0.143 0.000 1.022 278 S CB 2.275 65.527 63.200 0.087 0.000 0.940 278 S HN 0.676 nan 8.310 nan 0.000 0.525 279 Q N 0.741 120.628 119.800 0.145 0.000 2.284 279 Q HA 0.546 4.890 4.340 0.006 0.000 0.269 279 Q C -1.708 174.338 176.000 0.077 0.000 1.026 279 Q CA -0.395 55.477 55.803 0.115 0.000 0.831 279 Q CB 2.025 30.842 28.738 0.133 0.000 1.322 279 Q HN 0.826 nan 8.270 nan 0.000 0.419 280 S N 1.268 117.006 115.700 0.063 0.000 2.600 280 S HA 0.807 5.281 4.470 0.006 0.000 0.300 280 S C -1.551 173.076 174.600 0.044 0.000 1.087 280 S CA -0.660 57.571 58.200 0.050 0.000 0.965 280 S CB 2.118 65.346 63.200 0.046 0.000 1.089 280 S HN 0.460 nan 8.310 nan 0.000 0.496 281 V N 1.529 121.469 119.914 0.043 0.000 2.888 281 V HA 0.617 4.740 4.120 0.006 0.000 0.309 281 V C -1.413 174.712 176.094 0.052 0.000 1.114 281 V CA -0.822 61.502 62.300 0.041 0.000 0.940 281 V CB 2.216 34.057 31.823 0.030 0.000 1.021 281 V HN 0.815 nan 8.190 nan 0.000 0.426 282 R N 6.298 126.829 120.500 0.051 0.000 2.423 282 R HA 0.519 4.862 4.340 0.006 0.000 0.293 282 R C -2.495 173.840 176.300 0.058 0.000 1.196 282 R CA -1.505 54.635 56.100 0.065 0.000 1.262 282 R CB 0.938 31.274 30.300 0.060 0.000 1.116 282 R HN 0.586 nan 8.270 nan 0.000 0.566 283 P HA 0.154 nan 4.420 nan 0.000 0.279 283 P C -1.002 176.319 177.300 0.035 0.000 1.239 283 P CA -0.293 62.833 63.100 0.043 0.000 0.789 283 P CB 1.683 33.408 31.700 0.042 0.000 0.933 284 T N 2.420 116.989 114.554 0.026 0.000 2.963 284 T HA 0.285 4.638 4.350 0.006 0.000 0.343 284 T C 0.203 174.908 174.700 0.008 0.000 1.146 284 T CA -0.384 61.725 62.100 0.015 0.000 1.016 284 T CB 0.622 69.501 68.868 0.019 0.000 1.046 284 T HN 0.300 nan 8.240 nan 0.000 0.496 292 P HA 0.309 nan 4.420 nan 0.000 0.280 292 P C -0.397 176.736 177.300 -0.279 0.000 1.300 292 P CA -0.220 62.643 63.100 -0.395 0.000 0.785 292 P CB 1.111 32.669 31.700 -0.235 0.000 0.874 293 V N 1.883 121.585 119.914 -0.354 0.000 2.919 293 V HA 0.922 5.046 4.120 0.006 0.000 0.316 293 V C -0.788 175.165 176.094 -0.234 0.000 1.077 293 V CA -1.072 61.101 62.300 -0.211 0.000 0.977 293 V CB 2.221 33.965 31.823 -0.133 0.000 1.039 293 V HN 0.637 nan 8.190 nan 0.000 0.441 294 K N 3.216 123.517 120.400 -0.165 0.000 2.622 294 K HA 0.626 4.949 4.320 0.006 0.000 0.273 294 K C -2.207 174.307 176.600 -0.142 0.000 0.957 294 K CA -0.872 55.315 56.287 -0.167 0.000 0.861 294 K CB 1.907 34.303 32.500 -0.172 0.000 1.405 294 K HN 0.756 nan 8.250 nan 0.000 0.406 295 I N 1.873 122.340 120.570 -0.172 0.000 2.499 295 I HA 0.284 4.458 4.170 0.006 0.000 0.288 295 I C -0.634 175.322 176.117 -0.268 0.000 1.048 295 I CA -0.843 60.342 61.300 -0.191 0.000 1.062 295 I CB 2.169 40.045 38.000 -0.206 0.000 1.238 295 I HN 0.613 nan 8.210 nan 0.000 0.426 296 E N 6.423 126.459 120.200 -0.272 0.000 2.231 296 E HA 0.627 4.980 4.350 0.006 0.000 0.277 296 E C -1.177 175.048 176.600 -0.626 0.000 0.999 296 E CA -0.714 55.422 56.400 -0.441 0.000 0.827 296 E CB 2.243 31.705 29.700 -0.396 0.000 1.101 296 E HN 0.405 nan 8.360 nan 0.000 0.393 297 L N 2.959 123.687 121.223 -0.825 0.000 2.341 297 L HA 0.495 4.839 4.340 0.006 0.000 0.278 297 L C -1.105 175.346 176.870 -0.700 0.000 1.005 297 L CA -0.963 53.366 54.840 -0.852 0.000 0.818 297 L CB 0.716 41.998 42.059 -1.295 0.000 1.259 297 L HN 0.491 nan 8.230 nan 0.000 0.418 298 Y N 1.376 121.588 120.300 -0.147 0.000 2.425 298 Y HA 0.463 5.017 4.550 0.006 0.000 0.344 298 Y C -0.171 175.628 175.900 -0.169 0.000 0.969 298 Y CA -0.998 56.919 58.100 -0.306 0.000 1.052 298 Y CB 2.203 40.160 38.460 -0.838 0.000 1.215 298 Y HN 0.409 nan 8.280 nan 0.000 0.451 299 K N 2.333 122.792 120.400 0.098 0.000 2.425 299 K HA 0.878 5.202 4.320 0.006 0.000 0.259 299 K C -1.536 175.131 176.600 0.111 0.000 0.978 299 K CA -0.258 56.084 56.287 0.091 0.000 0.883 299 K CB 0.826 33.377 32.500 0.085 0.000 1.110 299 K HN 0.687 nan 8.250 nan 0.000 0.436 300 A N 3.457 126.373 122.820 0.161 0.000 2.423 300 A HA 0.793 5.116 4.320 0.006 0.000 0.304 300 A C -1.607 176.076 177.584 0.164 0.000 1.104 300 A CA -0.615 51.538 52.037 0.193 0.000 0.757 300 A CB 1.112 20.302 19.000 0.317 0.000 1.313 300 A HN 0.893 nan 8.150 nan 0.000 0.423 301 D N -0.517 119.965 120.400 0.135 0.000 2.736 301 D HA 0.592 5.236 4.640 0.006 0.000 0.223 301 D C -1.223 175.148 176.300 0.118 0.000 1.231 301 D CA -0.324 53.738 54.000 0.103 0.000 0.818 301 D CB 0.791 41.624 40.800 0.055 0.000 1.587 301 D HN 0.320 nan 8.370 nan 0.000 0.463 302 I N 0.240 120.884 120.570 0.122 0.000 2.686 302 I HA 0.615 4.789 4.170 0.006 0.000 0.295 302 I C -0.858 175.336 176.117 0.128 0.000 1.114 302 I CA -0.678 60.740 61.300 0.197 0.000 1.038 302 I CB 1.672 39.885 38.000 0.354 0.000 1.238 302 I HN 0.577 nan 8.210 nan 0.000 0.420 303 S N 6.398 122.205 115.700 0.178 0.000 2.619 303 S HA 0.831 5.305 4.470 0.006 0.000 0.280 303 S C -1.572 173.182 174.600 0.258 0.000 1.150 303 S CA -0.366 57.884 58.200 0.084 0.000 0.978 303 S CB 1.015 64.234 63.200 0.032 0.000 1.041 303 S HN 0.520 nan 8.310 nan 0.000 0.485 304 Y N 1.485 121.972 120.300 0.312 0.000 2.592 304 Y HA 0.711 5.265 4.550 0.007 0.000 0.334 304 Y C -3.244 172.877 175.900 0.369 0.000 1.136 304 Y CA -2.387 55.893 58.100 0.301 0.000 1.042 304 Y CB 0.527 39.161 38.460 0.290 0.000 1.325 304 Y HN 0.379 nan 8.280 nan 0.000 0.457 305 P HA 0.131 nan 4.420 nan 0.000 0.276 305 P C -1.251 176.348 177.300 0.498 0.000 1.235 305 P CA 0.416 63.723 63.100 0.344 0.000 0.772 305 P CB 0.652 32.461 31.700 0.182 0.000 0.871 306 Y N 0.078 120.646 120.300 0.446 0.000 2.602 306 Y HA 0.781 5.335 4.550 0.006 0.000 0.330 306 Y C -0.418 175.585 175.900 0.172 0.000 1.114 306 Y CA -1.501 56.835 58.100 0.393 0.000 1.182 306 Y CB 1.582 40.497 38.460 0.758 0.000 1.305 306 Y HN 0.444 nan 8.280 nan 0.000 0.502 307 E N 1.516 121.818 120.200 0.171 0.000 2.397 307 E HA 0.380 4.734 4.350 0.006 0.000 0.293 307 E C -2.335 174.213 176.600 -0.087 0.000 0.930 307 E CA -0.491 55.973 56.400 0.107 0.000 0.793 307 E CB 1.206 30.878 29.700 -0.047 0.000 1.259 307 E HN 0.606 nan 8.360 nan 0.000 0.406 308 F N 1.807 121.861 119.950 0.173 0.000 2.557 308 F HA 0.543 5.074 4.527 0.006 0.000 0.336 308 F C 0.425 176.194 175.800 -0.051 0.000 1.058 308 F CA -0.879 57.123 58.000 0.004 0.000 0.988 308 F CB 1.171 40.096 39.000 -0.126 0.000 1.275 308 F HN 0.135 nan 8.300 nan 0.000 0.488 309 K N 1.257 121.738 120.400 0.136 0.000 2.159 309 K HA 0.689 5.013 4.320 0.006 0.000 0.266 309 K C -0.864 175.758 176.600 0.036 0.000 0.975 309 K CA -0.569 55.753 56.287 0.059 0.000 0.865 309 K CB 1.657 34.174 32.500 0.030 0.000 1.087 309 K HN 0.649 nan 8.250 nan 0.000 0.446 310 A N 3.187 126.029 122.820 0.036 0.000 2.258 310 A HA 0.260 4.584 4.320 0.006 0.000 0.316 310 A C -0.531 177.118 177.584 0.108 0.000 1.279 310 A CA -0.687 51.384 52.037 0.056 0.000 0.876 310 A CB 0.297 19.334 19.000 0.061 0.000 1.170 310 A HN 0.586 nan 8.150 nan 0.000 0.520 311 D N 2.464 122.921 120.400 0.094 0.000 2.339 311 D HA 0.232 4.876 4.640 0.006 0.000 0.256 311 D C -0.023 176.360 176.300 0.139 0.000 1.214 311 D CA 0.451 54.507 54.000 0.093 0.000 0.877 311 D CB 1.350 42.178 40.800 0.047 0.000 1.111 311 D HN 0.233 nan 8.370 nan 0.000 0.478 312 V N 2.948 122.971 119.914 0.183 0.000 2.488 312 V HA 0.188 4.312 4.120 0.006 0.000 0.277 312 V C 0.749 176.918 176.094 0.125 0.000 1.046 312 V CA -0.255 62.188 62.300 0.239 0.000 0.986 312 V CB 1.026 33.073 31.823 0.373 0.000 0.989 312 V HN 0.573 nan 8.190 nan 0.000 0.475 313 S N 4.638 120.351 115.700 0.021 0.000 2.638 313 S HA 0.987 5.461 4.470 0.006 0.000 0.302 313 S C -1.006 173.513 174.600 -0.135 0.000 1.096 313 S CA -0.757 57.355 58.200 -0.147 0.000 0.953 313 S CB 2.277 65.384 63.200 -0.154 0.000 1.107 313 S HN 0.985 nan 8.310 nan 0.000 0.503 314 Y N -2.294 117.857 120.300 -0.248 0.000 2.732 314 Y HA 0.616 5.169 4.550 0.006 0.000 0.342 314 Y C -2.070 173.690 175.900 -0.233 0.000 1.203 314 Y CA -1.249 56.595 58.100 -0.426 0.000 1.092 314 Y CB 0.038 37.952 38.460 -0.909 0.000 1.345 314 Y HN 0.479 nan 8.280 nan 0.000 0.458 315 D N 1.724 122.114 120.400 -0.016 0.000 2.177 315 D HA 0.441 5.085 4.640 0.006 0.000 0.247 315 D C -1.315 175.079 176.300 0.157 0.000 1.063 315 D CA -0.173 53.844 54.000 0.028 0.000 0.867 315 D CB 2.351 43.145 40.800 -0.010 0.000 1.168 315 D HN 0.591 nan 8.370 nan 0.000 0.445 316 L N 2.003 123.342 121.223 0.192 0.000 2.298 316 L HA 0.341 4.685 4.340 0.006 0.000 0.284 316 L C -0.497 176.471 176.870 0.164 0.000 1.013 316 L CA -0.105 54.879 54.840 0.240 0.000 0.824 316 L CB 1.525 43.779 42.059 0.324 0.000 1.221 316 L HN 0.184 nan 8.230 nan 0.000 0.418 317 T N 6.318 120.933 114.554 0.101 0.000 2.770 317 T HA 0.551 4.905 4.350 0.006 0.000 0.283 317 T C -0.336 174.376 174.700 0.021 0.000 0.988 317 T CA -0.288 61.840 62.100 0.047 0.000 0.957 317 T CB 0.576 69.458 68.868 0.022 0.000 0.930 317 T HN 0.344 nan 8.240 nan 0.000 0.443 318 L N 3.851 125.074 121.223 -0.000 0.000 2.287 318 L HA 0.644 4.988 4.340 0.006 0.000 0.287 318 L C 0.247 177.057 176.870 -0.100 0.000 1.022 318 L CA -0.722 54.000 54.840 -0.196 0.000 0.814 318 L CB 1.322 43.098 42.059 -0.472 0.000 1.217 318 L HN 0.667 nan 8.230 nan 0.000 0.420 319 S N 1.516 117.171 115.700 -0.075 0.000 2.614 319 S HA 0.971 5.445 4.470 0.006 0.000 0.288 319 S C -0.390 174.340 174.600 0.217 0.000 1.137 319 S CA -0.485 57.809 58.200 0.157 0.000 0.992 319 S CB 2.290 65.556 63.200 0.109 0.000 1.026 319 S HN 0.947 nan 8.310 nan 0.000 0.486 320 G N 1.562 110.639 108.800 0.462 0.000 2.322 320 G HA2 0.483 4.447 3.960 0.006 0.000 0.295 320 G HA3 0.483 4.447 3.960 0.006 0.000 0.295 320 G C -1.232 173.940 174.900 0.453 0.000 1.369 320 G CA -0.732 44.615 45.100 0.412 0.000 0.821 320 G HN 1.237 nan 8.290 nan 0.000 0.536 321 F N -0.236 119.866 119.950 0.253 0.000 2.377 321 F HA 0.842 5.373 4.527 0.006 0.000 0.328 321 F C -0.145 175.674 175.800 0.031 0.000 1.094 321 F CA -1.455 56.637 58.000 0.152 0.000 1.093 321 F CB 0.883 39.961 39.000 0.130 0.000 1.214 321 F HN 0.334 nan 8.300 nan 0.000 0.518 322 L N 4.108 125.401 121.223 0.117 0.000 2.292 322 L HA 0.460 4.804 4.340 0.006 0.000 0.284 322 L C 0.456 177.372 176.870 0.077 0.000 1.065 322 L CA -0.861 53.894 54.840 -0.142 0.000 0.806 322 L CB 0.917 42.774 42.059 -0.337 0.000 1.175 322 L HN 0.696 nan 8.230 nan 0.000 0.431 323 R N 1.445 121.913 120.500 -0.053 0.000 2.640 323 R HA -0.063 4.281 4.340 0.006 0.000 0.270 323 R C -0.517 175.892 176.300 0.181 0.000 1.024 323 R CA -0.222 55.940 56.100 0.104 0.000 1.085 323 R CB 0.483 30.776 30.300 -0.012 0.000 0.963 323 R HN 0.541 nan 8.270 nan 0.000 0.426 324 W N 2.318 123.705 121.300 0.144 0.000 2.210 324 W HA 0.182 4.846 4.660 0.006 0.000 0.330 324 W C 0.882 177.434 176.519 0.054 0.000 1.334 324 W CA 1.134 58.534 57.345 0.091 0.000 1.227 324 W CB 0.521 30.045 29.460 0.107 0.000 1.178 324 W HN 0.867 nan 8.180 nan 0.000 0.560 325 G N 3.457 111.665 108.800 -0.987 0.000 2.225 325 G HA2 0.091 4.054 3.960 0.006 0.000 0.267 325 G HA3 0.091 4.054 3.960 0.006 0.000 0.267 325 G C 0.197 174.881 174.900 -0.359 0.000 1.024 325 G CA 0.248 44.740 45.100 -1.013 0.000 0.784 325 G HN 1.865 nan 8.290 nan 0.000 0.507 326 G N -0.662 108.015 108.800 -0.204 0.000 3.021 326 G HA2 0.596 4.560 3.960 0.006 0.000 0.243 326 G HA3 0.596 4.560 3.960 0.006 0.000 0.243 326 G C -0.818 174.022 174.900 -0.100 0.000 3.652 326 G CA 0.316 45.448 45.100 0.054 0.000 0.499 326 G HN 1.537 nan 8.290 nan 0.000 0.342 327 N N -0.805 117.534 118.700 -0.602 0.000 2.647 327 N HA 0.745 5.489 4.740 0.006 0.000 0.266 327 N C 0.701 175.481 175.510 -1.218 0.000 1.373 327 N CA -0.298 52.343 53.050 -0.680 0.000 0.807 327 N CB 1.537 39.799 38.487 -0.375 0.000 1.513 327 N HN 0.477 nan 8.380 nan 0.000 0.505 328 A N -0.896 121.565 122.820 -0.599 0.000 2.275 328 A HA 0.095 4.419 4.320 0.006 0.000 0.212 328 A C -0.113 177.341 177.584 -0.217 0.000 1.201 328 A CA -0.563 51.270 52.037 -0.340 0.000 0.843 328 A CB -0.589 18.474 19.000 0.106 0.000 0.873 328 A HN 0.650 nan 8.150 nan 0.000 0.492 329 W N 0.975 121.944 121.300 -0.551 0.000 2.193 329 W HA 0.054 4.718 4.660 0.006 0.000 0.338 329 W C 1.104 177.089 176.519 -0.890 0.000 1.310 329 W CA 0.392 57.221 57.345 -0.859 0.000 1.243 329 W CB 0.314 29.054 29.460 -1.200 0.000 1.165 329 W HN 0.592 nan 8.180 nan 0.000 0.566 330 Y N 1.461 120.896 120.300 -1.442 0.000 2.421 330 Y HA -0.171 4.383 4.550 0.006 0.000 0.292 330 Y C 2.159 177.636 175.900 -0.706 0.000 1.136 330 Y CA 1.981 59.477 58.100 -1.006 0.000 1.255 330 Y CB -1.206 36.733 38.460 -0.869 0.000 0.991 330 Y HN 0.242 nan 8.280 nan 0.000 0.552 331 T N -3.802 110.020 114.554 -1.221 0.000 3.100 331 T HA -0.004 4.350 4.350 0.006 0.000 0.253 331 T C 0.208 174.691 174.700 -0.361 0.000 1.118 331 T CA 0.488 62.155 62.100 -0.721 0.000 1.058 331 T CB -0.747 67.784 68.868 -0.561 0.000 0.953 331 T HN 0.596 nan 8.240 nan 0.000 0.515 332 H N 1.912 120.753 119.070 -0.380 0.000 2.672 332 H HA -0.069 4.491 4.556 0.006 0.000 0.325 332 H C -2.353 172.795 175.328 -0.299 0.000 1.158 332 H CA 0.627 56.446 56.048 -0.381 0.000 1.134 332 H CB -1.694 27.833 29.762 -0.392 0.000 1.553 332 H HN 0.496 nan 8.280 nan 0.000 0.419 333 P HA 0.056 nan 4.420 nan 0.000 0.269 333 P C 0.529 177.767 177.300 -0.103 0.000 1.209 333 P CA 0.030 63.053 63.100 -0.128 0.000 0.776 333 P CB 1.083 32.696 31.700 -0.145 0.000 0.876 334 D N 0.958 121.340 120.400 -0.030 0.000 2.440 334 D HA -0.007 4.637 4.640 0.006 0.000 0.216 334 D C 0.641 177.097 176.300 0.259 0.000 1.150 334 D CA 0.260 54.285 54.000 0.041 0.000 0.832 334 D CB 0.043 40.842 40.800 -0.002 0.000 0.992 334 D HN 0.448 nan 8.370 nan 0.000 0.502 335 N N 0.530 119.324 118.700 0.155 0.000 2.321 335 N HA -0.002 4.741 4.740 0.006 0.000 0.242 335 N C -0.110 175.484 175.510 0.140 0.000 1.141 335 N CA -0.295 52.847 53.050 0.152 0.000 0.864 335 N CB -0.092 38.453 38.487 0.095 0.000 1.100 335 N HN -0.095 nan 8.380 nan 0.000 0.510 336 R N -0.333 120.284 120.500 0.194 0.000 3.251 336 R HA -0.118 4.226 4.340 0.006 0.000 0.249 336 R C -2.098 174.311 176.300 0.182 0.000 0.949 336 R CA 0.319 56.556 56.100 0.228 0.000 0.645 336 R CB -1.737 28.604 30.300 0.069 0.000 1.065 336 R HN 0.462 nan 8.270 nan 0.000 0.452 337 P HA -0.012 nan 4.420 nan 0.000 0.269 337 P C -0.363 177.128 177.300 0.319 0.000 1.209 337 P CA -0.037 63.200 63.100 0.227 0.000 0.776 337 P CB 0.531 32.422 31.700 0.319 0.000 0.876 338 N N 1.733 120.584 118.700 0.252 0.000 2.475 338 N HA 0.077 4.821 4.740 0.006 0.000 0.267 338 N C -0.446 175.223 175.510 0.265 0.000 1.169 338 N CA 0.337 53.548 53.050 0.269 0.000 0.947 338 N CB 0.486 39.067 38.487 0.157 0.000 1.061 338 N HN 0.540 nan 8.380 nan 0.000 0.466 339 W N 2.096 123.444 121.300 0.079 0.000 2.864 339 W HA 0.375 5.039 4.660 0.006 0.000 0.343 339 W C -0.950 175.670 176.519 0.168 0.000 1.109 339 W CA -0.440 56.918 57.345 0.020 0.000 1.192 339 W CB 1.843 31.240 29.460 -0.105 0.000 1.426 339 W HN 0.300 nan 8.180 nan 0.000 0.529 340 N N 2.623 121.233 118.700 -0.151 0.000 2.260 340 N HA 0.243 4.987 4.740 0.006 0.000 0.293 340 N C -1.874 173.714 175.510 0.129 0.000 1.058 340 N CA -0.422 52.661 53.050 0.055 0.000 0.824 340 N CB 2.571 41.000 38.487 -0.096 0.000 1.551 340 N HN 0.490 nan 8.380 nan 0.000 0.475 341 H N -0.285 118.902 119.070 0.196 0.000 3.038 341 H HA 0.388 4.948 4.556 0.006 0.000 0.362 341 H C -1.374 173.923 175.328 -0.053 0.000 1.167 341 H CA -0.138 55.994 56.048 0.139 0.000 1.197 341 H CB 1.628 31.689 29.762 0.499 0.000 1.840 341 H HN 0.247 nan 8.280 nan 0.000 0.540 342 T N 4.907 119.166 114.554 -0.490 0.000 2.792 342 T HA 0.377 4.731 4.350 0.006 0.000 0.280 342 T C -1.036 173.478 174.700 -0.311 0.000 0.990 342 T CA -0.439 61.492 62.100 -0.281 0.000 0.960 342 T CB 0.103 68.852 68.868 -0.199 0.000 0.939 342 T HN 0.225 nan 8.240 nan 0.000 0.439 343 F N 1.572 121.612 119.950 0.150 0.000 2.450 343 F HA 0.525 5.056 4.527 0.006 0.000 0.332 343 F C 0.240 176.040 175.800 -0.001 0.000 1.093 343 F CA -1.241 56.832 58.000 0.122 0.000 1.003 343 F CB 1.213 40.317 39.000 0.174 0.000 1.151 343 F HN 0.161 nan 8.300 nan 0.000 0.474 344 V N 5.128 125.122 119.914 0.133 0.000 2.368 344 V HA 0.205 4.329 4.120 0.006 0.000 0.266 344 V C 0.040 176.088 176.094 -0.076 0.000 1.045 344 V CA -0.500 61.785 62.300 -0.024 0.000 0.899 344 V CB 0.585 32.357 31.823 -0.084 0.000 1.006 344 V HN 0.375 nan 8.190 nan 0.000 0.470 345 I N 5.789 126.225 120.570 -0.224 0.000 2.269 345 I HA 0.676 4.850 4.170 0.006 0.000 0.293 345 I C 0.865 176.744 176.117 -0.397 0.000 1.106 345 I CA 0.636 61.718 61.300 -0.363 0.000 1.248 345 I CB -0.245 37.337 38.000 -0.697 0.000 1.444 345 I HN 0.847 nan 8.210 nan 0.000 0.497 346 G N 7.976 116.648 108.800 -0.213 0.000 2.302 346 G HA2 0.080 4.044 3.960 0.006 0.000 0.264 346 G HA3 0.080 4.044 3.960 0.006 0.000 0.264 346 G C -3.042 171.817 174.900 -0.067 0.000 1.335 346 G CA -0.920 44.090 45.100 -0.150 0.000 0.982 346 G HN 0.294 nan 8.290 nan 0.000 0.473 347 P HA 0.253 nan 4.420 nan 0.000 0.266 347 P C -0.521 176.809 177.300 0.050 0.000 1.180 347 P CA 0.159 63.271 63.100 0.020 0.000 0.765 347 P CB 0.073 31.780 31.700 0.012 0.000 0.806 348 Y N 2.500 122.782 120.300 -0.030 0.000 2.411 348 Y HA 0.082 4.636 4.550 0.006 0.000 0.333 348 Y C 1.406 177.285 175.900 -0.035 0.000 1.186 348 Y CA 0.588 58.673 58.100 -0.025 0.000 1.381 348 Y CB 0.773 39.229 38.460 -0.006 0.000 1.273 348 Y HN 0.394 nan 8.280 nan 0.000 0.546 349 K N 2.113 122.126 120.400 -0.646 0.000 2.353 349 K HA 0.172 4.496 4.320 0.006 0.000 0.206 349 K C -1.051 175.101 176.600 -0.747 0.000 1.191 349 K CA 0.762 56.765 56.287 -0.475 0.000 0.897 349 K CB 0.445 32.776 32.500 -0.282 0.000 1.283 349 K HN 0.886 nan 8.250 nan 0.000 0.477 350 D N -1.619 118.198 120.400 -0.971 0.000 2.639 350 D HA 0.156 4.800 4.640 0.006 0.000 0.271 350 D C -0.122 175.752 176.300 -0.710 0.000 1.254 350 D CA -0.795 52.746 54.000 -0.765 0.000 0.810 350 D CB 1.256 41.836 40.800 -0.367 0.000 1.351 350 D HN -0.132 nan 8.370 nan 0.000 0.427 351 K N 0.096 120.200 120.400 -0.493 0.000 2.063 351 K HA -0.124 4.200 4.320 0.006 0.000 0.208 351 K C 1.968 178.140 176.600 -0.713 0.000 1.048 351 K CA 1.581 57.528 56.287 -0.567 0.000 0.928 351 K CB -0.406 31.747 32.500 -0.579 0.000 0.713 351 K HN 0.471 nan 8.250 nan 0.000 0.442 352 A N 1.683 123.869 122.820 -1.057 0.000 1.940 352 A HA -0.161 4.163 4.320 0.006 0.000 0.219 352 A C 2.107 179.432 177.584 -0.432 0.000 1.176 352 A CA 2.110 53.280 52.037 -1.444 0.000 0.631 352 A CB -0.455 17.939 19.000 -1.011 0.000 0.814 352 A HN 0.406 nan 8.150 nan 0.000 0.446 353 S N -1.643 113.902 115.700 -0.258 0.000 2.577 353 S HA 0.257 4.731 4.470 0.006 0.000 0.219 353 S C 0.578 175.298 174.600 0.200 0.000 0.962 353 S CA 0.430 58.640 58.200 0.017 0.000 0.921 353 S CB -0.197 62.928 63.200 -0.125 0.000 0.789 353 S HN 0.332 nan 8.310 nan 0.000 0.497 354 S N 1.198 116.974 115.700 0.128 0.000 2.434 354 S HA 0.481 4.955 4.470 0.006 0.000 0.318 354 S C 0.991 175.739 174.600 0.248 0.000 1.062 354 S CA -0.823 57.485 58.200 0.180 0.000 1.116 354 S CB -0.305 63.033 63.200 0.229 0.000 0.977 354 S HN 0.436 nan 8.310 nan 0.000 0.480 355 I N 4.438 125.060 120.570 0.088 0.000 2.118 355 I HA -0.236 3.937 4.170 0.006 0.000 0.241 355 I C 2.774 178.767 176.117 -0.208 0.000 1.070 355 I CA 1.322 62.507 61.300 -0.192 0.000 1.327 355 I CB -0.249 37.452 38.000 -0.498 0.000 1.034 355 I HN 0.626 nan 8.210 nan 0.000 0.405 356 R N -0.363 120.070 120.500 -0.111 0.000 2.091 356 R HA -0.236 4.107 4.340 0.006 0.000 0.238 356 R C 2.429 178.762 176.300 0.055 0.000 1.136 356 R CA 2.016 58.078 56.100 -0.064 0.000 0.959 356 R CB -0.587 29.690 30.300 -0.038 0.000 0.856 356 R HN 0.362 nan 8.270 nan 0.000 0.437 357 Y N 1.891 122.233 120.300 0.069 0.000 2.070 357 Y HA -0.295 4.259 4.550 0.006 0.000 0.280 357 Y C 2.301 178.278 175.900 0.127 0.000 1.148 357 Y CA 1.817 59.990 58.100 0.120 0.000 1.125 357 Y CB -0.247 38.355 38.460 0.235 0.000 0.975 357 Y HN 0.073 nan 8.280 nan 0.000 0.492 358 Q N -0.539 119.486 119.800 0.376 0.000 2.077 358 Q HA -0.308 4.036 4.340 0.006 0.000 0.206 358 Q C 2.234 178.254 176.000 0.032 0.000 0.989 358 Q CA 1.940 57.955 55.803 0.352 0.000 0.853 358 Q CB -0.910 28.232 28.738 0.674 0.000 0.907 358 Q HN 0.743 nan 8.270 nan 0.000 0.418 359 W N 2.142 123.160 121.300 -0.470 0.000 2.317 359 W HA -0.241 4.423 4.660 0.006 0.000 0.318 359 W C 0.968 177.311 176.519 -0.294 0.000 1.227 359 W CA 1.842 58.876 57.345 -0.517 0.000 1.269 359 W CB -0.128 28.963 29.460 -0.614 0.000 1.155 359 W HN 0.217 nan 8.180 nan 0.000 0.484 360 D N 0.118 120.462 120.400 -0.093 0.000 2.224 360 D HA -0.111 4.533 4.640 0.006 0.000 0.205 360 D C 1.644 177.807 176.300 -0.229 0.000 0.965 360 D CA 1.126 55.030 54.000 -0.161 0.000 0.852 360 D CB -0.259 40.478 40.800 -0.104 0.000 0.947 360 D HN 0.082 nan 8.370 nan 0.000 0.494 361 K N 0.851 121.075 120.400 -0.293 0.000 2.417 361 K HA 0.079 4.403 4.320 0.006 0.000 0.196 361 K C 1.587 178.093 176.600 -0.156 0.000 1.023 361 K CA -0.072 56.067 56.287 -0.247 0.000 1.122 361 K CB 0.101 32.363 32.500 -0.397 0.000 0.850 361 K HN 0.332 nan 8.250 nan 0.000 0.521 362 R N -0.479 119.867 120.500 -0.257 0.000 2.293 362 R HA -0.092 4.252 4.340 0.006 0.000 0.219 362 R C 0.422 176.486 176.300 -0.392 0.000 1.091 362 R CA 1.208 57.124 56.100 -0.306 0.000 1.004 362 R CB -0.354 29.656 30.300 -0.484 0.000 0.865 362 R HN 0.084 nan 8.270 nan 0.000 0.469 363 Y N 0.871 121.112 120.300 -0.098 0.000 2.468 363 Y HA 0.380 4.934 4.550 0.006 0.000 0.268 363 Y C 0.390 176.257 175.900 -0.055 0.000 1.177 363 Y CA -0.589 57.465 58.100 -0.078 0.000 1.265 363 Y CB 0.508 38.908 38.460 -0.100 0.000 1.103 363 Y HN -0.055 nan 8.280 nan 0.000 0.522 364 I N 2.019 122.619 120.570 0.050 0.000 2.330 364 I HA 0.191 4.365 4.170 0.006 0.000 0.286 364 I C -1.714 174.411 176.117 0.013 0.000 1.025 364 I CA -1.960 59.360 61.300 0.033 0.000 1.197 364 I CB 1.561 39.575 38.000 0.023 0.000 1.358 364 I HN -0.084 nan 8.210 nan 0.000 0.467 365 P HA -0.177 nan 4.420 nan 0.000 0.215 365 P C 1.703 178.981 177.300 -0.036 0.000 1.157 365 P CA 1.268 64.363 63.100 -0.009 0.000 0.874 365 P CB 0.192 31.892 31.700 0.000 0.000 0.790 366 G N -0.253 108.533 108.800 -0.023 0.000 2.479 366 G HA2 -0.234 3.730 3.960 0.006 0.000 0.220 366 G HA3 -0.234 3.730 3.960 0.006 0.000 0.220 366 G C 1.381 176.246 174.900 -0.057 0.000 1.115 366 G CA 0.638 45.715 45.100 -0.038 0.000 0.757 366 G HN 0.259 nan 8.290 nan 0.000 0.560 367 E N -0.249 119.939 120.200 -0.019 0.000 2.447 367 E HA 0.069 4.423 4.350 0.006 0.000 0.195 367 E C 0.540 177.110 176.600 -0.050 0.000 1.028 367 E CA -0.025 56.401 56.400 0.043 0.000 0.876 367 E CB 0.539 30.327 29.700 0.146 0.000 0.885 367 E HN 0.210 nan 8.360 nan 0.000 0.500 368 V N 2.516 122.335 119.914 -0.159 0.000 2.313 368 V HA 0.098 4.222 4.120 0.006 0.000 0.252 368 V C 0.851 176.511 176.094 -0.723 0.000 1.112 368 V CA 0.412 62.562 62.300 -0.249 0.000 0.984 368 V CB 0.310 32.046 31.823 -0.145 0.000 1.157 368 V HN 0.035 nan 8.190 nan 0.000 0.493 369 K N 3.004 122.724 120.400 -1.134 0.000 2.438 369 K HA 0.245 4.569 4.320 0.006 0.000 0.206 369 K C 0.400 175.639 176.600 -2.268 0.000 1.081 369 K CA -0.042 55.047 56.287 -1.997 0.000 1.053 369 K CB 0.697 31.946 32.500 -2.085 0.000 0.908 369 K HN 0.620 nan 8.250 nan 0.000 0.556 370 W N -0.667 120.094 121.300 -0.898 0.000 4.485 370 W HA 0.224 4.888 4.660 0.006 0.000 0.171 370 W C -0.251 175.406 176.519 -1.437 0.000 3.441 370 W CA -0.355 56.273 57.345 -1.194 0.000 1.218 370 W CB -0.536 28.722 29.460 -0.337 0.000 2.098 370 W HN -0.167 nan 8.180 nan 0.000 0.366 371 W N 2.278 123.490 121.300 -0.147 0.000 2.449 371 W HA 0.289 4.952 4.660 0.006 0.000 0.331 371 W C 0.067 176.338 176.519 -0.412 0.000 1.119 371 W CA -0.058 57.064 57.345 -0.371 0.000 1.240 371 W CB 0.531 29.697 29.460 -0.490 0.000 1.251 371 W HN -0.257 nan 8.180 nan 0.000 0.576 372 D N 1.953 122.243 120.400 -0.184 0.000 2.499 372 D HA 0.093 4.737 4.640 0.006 0.000 0.225 372 D C 0.195 176.497 176.300 0.003 0.000 1.124 372 D CA -0.556 53.408 54.000 -0.061 0.000 0.938 372 D CB 0.024 40.815 40.800 -0.014 0.000 1.014 372 D HN 0.402 nan 8.370 nan 0.000 0.517 373 W N 2.027 123.429 121.300 0.171 0.000 2.425 373 W HA -0.072 4.592 4.660 0.007 0.000 0.277 373 W C 1.882 178.385 176.519 -0.027 0.000 1.231 373 W CA -0.098 57.325 57.345 0.131 0.000 1.248 373 W CB -0.128 29.384 29.460 0.085 0.000 1.117 373 W HN 0.317 nan 8.180 nan 0.000 0.568 374 N N -0.826 117.913 118.700 0.064 0.000 2.244 374 N HA -0.192 4.551 4.740 0.006 0.000 0.183 374 N C 1.270 176.829 175.510 0.081 0.000 1.016 374 N CA 1.340 54.373 53.050 -0.027 0.000 0.866 374 N CB -0.969 37.484 38.487 -0.056 0.000 0.980 374 N HN 0.334 nan 8.380 nan 0.000 0.430 375 W N 2.108 123.413 121.300 0.008 0.000 2.402 375 W HA -0.136 4.527 4.660 0.006 0.000 0.286 375 W C 2.331 178.863 176.519 0.022 0.000 1.221 375 W CA 2.168 59.527 57.345 0.023 0.000 1.257 375 W CB -0.442 29.084 29.460 0.109 0.000 1.120 375 W HN 0.094 nan 8.180 nan 0.000 0.551 376 T N -1.596 113.067 114.554 0.182 0.000 2.867 376 T HA -0.207 4.147 4.350 0.006 0.000 0.268 376 T C 1.781 176.426 174.700 -0.092 0.000 1.057 376 T CA 1.710 63.833 62.100 0.038 0.000 1.136 376 T CB -0.695 68.330 68.868 0.261 0.000 0.874 376 T HN 0.255 nan 8.240 nan 0.000 0.466 377 I N 1.285 121.853 120.570 -0.004 0.000 2.202 377 I HA -0.160 4.014 4.170 0.006 0.000 0.242 377 I C 3.147 179.187 176.117 -0.128 0.000 1.091 377 I CA 1.286 62.570 61.300 -0.026 0.000 1.368 377 I CB -0.477 37.519 38.000 -0.007 0.000 1.058 377 I HN 0.254 nan 8.210 nan 0.000 0.410 378 Q N 0.496 120.187 119.800 -0.181 0.000 2.077 378 Q HA -0.258 4.086 4.340 0.006 0.000 0.206 378 Q C 2.242 178.057 176.000 -0.309 0.000 0.989 378 Q CA 1.389 57.058 55.803 -0.223 0.000 0.853 378 Q CB -0.309 28.285 28.738 -0.240 0.000 0.907 378 Q HN 0.591 nan 8.270 nan 0.000 0.418 379 Q N -0.060 119.435 119.800 -0.510 0.000 2.123 379 Q HA -0.023 4.321 4.340 0.006 0.000 0.199 379 Q C 1.273 177.103 176.000 -0.284 0.000 0.966 379 Q CA 0.913 56.408 55.803 -0.512 0.000 0.845 379 Q CB 0.076 28.263 28.738 -0.918 0.000 0.907 379 Q HN 0.497 nan 8.270 nan 0.000 0.439 380 N N -1.011 117.535 118.700 -0.257 0.000 2.210 380 N HA 0.175 4.919 4.740 0.006 0.000 0.203 380 N C 0.126 175.544 175.510 -0.154 0.000 1.175 380 N CA 0.797 53.727 53.050 -0.200 0.000 0.894 380 N CB 2.014 40.285 38.487 -0.359 0.000 1.041 380 N HN 0.164 nan 8.380 nan 0.000 0.506 381 G N 1.652 110.379 108.800 -0.122 0.000 2.907 381 G HA2 -0.184 3.780 3.960 0.006 0.000 0.686 381 G HA3 -0.184 3.780 3.960 0.006 0.000 0.686 381 G C 0.349 175.232 174.900 -0.029 0.000 1.115 381 G CA -0.439 44.621 45.100 -0.067 0.000 0.760 381 G HN 0.110 nan 8.290 nan 0.000 0.620 382 L N 2.544 123.781 121.223 0.023 0.000 1.990 382 L HA -0.021 4.323 4.340 0.006 0.000 0.213 382 L C 2.971 179.896 176.870 0.091 0.000 1.072 382 L CA 3.521 58.425 54.840 0.106 0.000 0.755 382 L CB -0.777 41.345 42.059 0.106 0.000 0.889 382 L HN 1.302 nan 8.230 nan 0.000 0.432 383 S N -1.801 113.919 115.700 0.033 0.000 2.359 383 S HA -0.240 4.234 4.470 0.006 0.000 0.224 383 S C 1.963 176.536 174.600 -0.044 0.000 1.035 383 S CA 2.097 60.298 58.200 0.003 0.000 1.018 383 S CB -0.606 62.590 63.200 -0.006 0.000 0.876 383 S HN 0.672 nan 8.310 nan 0.000 0.448 384 T N 2.571 117.079 114.554 -0.075 0.000 2.746 384 T HA -0.027 4.327 4.350 0.006 0.000 0.267 384 T C 1.895 176.473 174.700 -0.203 0.000 1.039 384 T CA 1.525 63.542 62.100 -0.138 0.000 1.142 384 T CB -0.249 68.513 68.868 -0.175 0.000 0.866 384 T HN 0.322 nan 8.240 nan 0.000 0.444 385 M N 1.131 120.622 119.600 -0.183 0.000 2.175 385 M HA -0.004 4.480 4.480 0.006 0.000 0.264 385 M C 2.296 178.435 176.300 -0.268 0.000 1.063 385 M CA 1.320 56.511 55.300 -0.181 0.000 1.119 385 M CB -1.222 31.426 32.600 0.080 0.000 1.377 385 M HN 0.329 nan 8.290 nan 0.000 0.415 386 Q N 0.134 119.811 119.800 -0.204 0.000 2.061 386 Q HA -0.185 4.159 4.340 0.006 0.000 0.204 386 Q C 1.892 177.745 176.000 -0.245 0.000 0.984 386 Q CA 1.437 57.068 55.803 -0.287 0.000 0.846 386 Q CB -0.152 28.530 28.738 -0.092 0.000 0.902 386 Q HN 0.511 nan 8.270 nan 0.000 0.421 387 N N 0.524 119.132 118.700 -0.154 0.000 2.142 387 N HA -0.156 4.588 4.740 0.006 0.000 0.186 387 N C 1.351 176.794 175.510 -0.113 0.000 1.023 387 N CA 0.944 53.923 53.050 -0.117 0.000 0.852 387 N CB -0.608 37.827 38.487 -0.086 0.000 0.998 387 N HN 0.312 nan 8.380 nan 0.000 0.424 388 N N 1.220 119.861 118.700 -0.098 0.000 2.043 388 N HA -0.120 4.624 4.740 0.006 0.000 0.193 388 N C 1.655 177.111 175.510 -0.090 0.000 1.037 388 N CA 1.018 54.052 53.050 -0.027 0.000 0.851 388 N CB -0.131 38.435 38.487 0.131 0.000 1.027 388 N HN 0.158 nan 8.380 nan 0.000 0.422 389 L N 0.823 121.922 121.223 -0.206 0.000 2.131 389 L HA -0.096 4.248 4.340 0.006 0.000 0.210 389 L C 2.761 179.469 176.870 -0.269 0.000 1.092 389 L CA 1.036 55.692 54.840 -0.307 0.000 0.759 389 L CB -0.529 41.181 42.059 -0.580 0.000 0.903 389 L HN 0.225 nan 8.230 nan 0.000 0.435 390 A N 0.319 122.995 122.820 -0.240 0.000 1.933 390 A HA -0.203 4.121 4.320 0.006 0.000 0.218 390 A C 2.432 179.950 177.584 -0.110 0.000 1.175 390 A CA 1.554 53.485 52.037 -0.176 0.000 0.628 390 A CB -0.381 18.533 19.000 -0.144 0.000 0.814 390 A HN 0.347 nan 8.150 nan 0.000 0.444 391 R N -0.976 119.473 120.500 -0.085 0.000 2.062 391 R HA 0.002 4.346 4.340 0.006 0.000 0.226 391 R C 2.063 178.354 176.300 -0.016 0.000 1.125 391 R CA 1.176 57.255 56.100 -0.036 0.000 0.966 391 R CB -0.543 29.745 30.300 -0.021 0.000 0.861 391 R HN 0.346 nan 8.270 nan 0.000 0.433 392 V N 1.752 121.642 119.914 -0.041 0.000 2.324 392 V HA -0.234 3.890 4.120 0.006 0.000 0.250 392 V C 1.933 178.014 176.094 -0.021 0.000 1.060 392 V CA 1.688 63.973 62.300 -0.024 0.000 1.042 392 V CB -0.347 31.433 31.823 -0.072 0.000 0.650 392 V HN 0.313 nan 8.190 nan 0.000 0.450 393 L N -0.364 120.807 121.223 -0.087 0.000 2.629 393 L HA 0.173 4.517 4.340 0.006 0.000 0.230 393 L C 1.197 178.030 176.870 -0.063 0.000 1.151 393 L CA -0.077 54.702 54.840 -0.100 0.000 0.924 393 L CB -0.291 41.670 42.059 -0.163 0.000 1.137 393 L HN 0.189 nan 8.230 nan 0.000 0.457 394 R N 2.372 122.859 120.500 -0.023 0.000 2.484 394 R HA 0.122 4.465 4.340 0.006 0.000 0.293 394 R C -2.112 174.198 176.300 0.017 0.000 1.023 394 R CA -1.429 54.667 56.100 -0.006 0.000 1.037 394 R CB 0.424 30.733 30.300 0.015 0.000 0.951 394 R HN -0.117 nan 8.270 nan 0.000 0.418 395 P HA -0.092 nan 4.420 nan 0.000 0.260 395 P C -1.081 176.247 177.300 0.048 0.000 1.172 395 P CA 0.169 63.278 63.100 0.015 0.000 0.760 395 P CB 0.559 32.261 31.700 0.002 0.000 0.773 396 V N 5.924 125.887 119.914 0.082 0.000 2.483 396 V HA 0.475 4.599 4.120 0.006 0.000 0.295 396 V C 0.559 176.715 176.094 0.102 0.000 1.035 396 V CA -0.479 61.887 62.300 0.110 0.000 0.896 396 V CB 1.570 33.503 31.823 0.183 0.000 0.986 396 V HN 0.444 nan 8.190 nan 0.000 0.447 397 R N 2.451 122.999 120.500 0.081 0.000 2.628 397 R HA 0.800 5.144 4.340 0.006 0.000 0.288 397 R C -0.812 175.528 176.300 0.066 0.000 0.980 397 R CA -0.567 55.577 56.100 0.073 0.000 0.891 397 R CB 2.452 32.777 30.300 0.042 0.000 1.188 397 R HN 0.815 nan 8.270 nan 0.000 0.450 398 A N 1.357 124.222 122.820 0.075 0.000 2.337 398 A HA 0.699 5.023 4.320 0.006 0.000 0.329 398 A C 0.070 177.672 177.584 0.030 0.000 1.146 398 A CA -0.647 51.416 52.037 0.043 0.000 0.800 398 A CB 1.494 20.517 19.000 0.037 0.000 1.220 398 A HN 0.759 nan 8.150 nan 0.000 0.472 399 G N 0.898 109.712 108.800 0.023 0.000 2.403 399 G HA2 0.495 4.459 3.960 0.006 0.000 0.259 399 G HA3 0.495 4.459 3.960 0.006 0.000 0.259 399 G C -0.377 174.561 174.900 0.064 0.000 1.244 399 G CA -0.189 44.936 45.100 0.041 0.000 0.849 399 G HN 0.487 nan 8.290 nan 0.000 0.532 400 I N 2.585 123.211 120.570 0.093 0.000 2.420 400 I HA 0.307 4.481 4.170 0.006 0.000 0.282 400 I C 0.542 176.810 176.117 0.252 0.000 1.019 400 I CA -0.578 60.803 61.300 0.135 0.000 1.130 400 I CB 0.687 38.664 38.000 -0.038 0.000 1.262 400 I HN 0.580 nan 8.210 nan 0.000 0.454 401 T N 1.866 116.514 114.554 0.157 0.000 2.942 401 T HA 0.993 5.347 4.350 0.006 0.000 0.289 401 T C 0.019 174.518 174.700 -0.335 0.000 1.044 401 T CA -0.784 61.252 62.100 -0.106 0.000 1.023 401 T CB 2.879 71.723 68.868 -0.040 0.000 1.123 401 T HN 0.967 nan 8.240 nan 0.000 0.512 402 G N 0.384 108.735 108.800 -0.748 0.000 2.337 402 G HA2 0.397 4.361 3.960 0.006 0.000 0.298 402 G HA3 0.397 4.361 3.960 0.006 0.000 0.298 402 G C -2.249 172.470 174.900 -0.303 0.000 1.335 402 G CA -0.889 43.929 45.100 -0.470 0.000 0.875 402 G HN 0.768 nan 8.290 nan 0.000 0.579 403 D N -0.403 120.077 120.400 0.134 0.000 2.181 403 D HA 0.663 5.307 4.640 0.006 0.000 0.248 403 D C -1.024 175.556 176.300 0.466 0.000 1.020 403 D CA 0.116 54.275 54.000 0.265 0.000 0.891 403 D CB 2.407 43.282 40.800 0.125 0.000 1.187 403 D HN 0.250 nan 8.370 nan 0.000 0.443 404 F N 0.481 120.535 119.950 0.173 0.000 2.577 404 F HA 0.520 5.051 4.527 0.006 0.000 0.318 404 F C -0.793 174.893 175.800 -0.190 0.000 1.065 404 F CA -0.462 57.515 58.000 -0.038 0.000 0.929 404 F CB 2.044 40.939 39.000 -0.175 0.000 1.237 404 F HN 0.144 nan 8.300 nan 0.000 0.468 405 S N 2.636 117.617 115.700 -1.198 0.000 2.562 405 S HA 0.855 5.329 4.470 0.006 0.000 0.274 405 S C -1.520 172.514 174.600 -0.944 0.000 1.160 405 S CA -0.080 57.636 58.200 -0.808 0.000 0.933 405 S CB 1.067 64.045 63.200 -0.371 0.000 1.100 405 S HN 1.202 nan 8.310 nan 0.000 0.468 406 A N 2.638 125.145 122.820 -0.522 0.000 2.569 406 A HA 0.954 5.277 4.320 0.006 0.000 0.290 406 A C -1.116 176.434 177.584 -0.057 0.000 1.136 406 A CA -0.582 51.304 52.037 -0.251 0.000 0.710 406 A CB 1.852 20.795 19.000 -0.094 0.000 1.303 406 A HN 0.769 nan 8.150 nan 0.000 0.413 407 E N 0.009 120.215 120.200 0.010 0.000 2.388 407 E HA 0.534 4.888 4.350 0.006 0.000 0.289 407 E C -1.306 175.343 176.600 0.082 0.000 0.944 407 E CA -0.243 56.187 56.400 0.050 0.000 0.792 407 E CB 1.671 31.378 29.700 0.013 0.000 1.239 407 E HN 1.021 nan 8.360 nan 0.000 0.412 408 S N 3.038 118.824 115.700 0.144 0.000 2.599 408 S HA 0.620 5.093 4.470 0.006 0.000 0.287 408 S C -0.837 173.890 174.600 0.211 0.000 1.105 408 S CA -0.958 57.354 58.200 0.187 0.000 0.899 408 S CB 2.016 65.371 63.200 0.259 0.000 1.100 408 S HN 0.440 nan 8.310 nan 0.000 0.482 409 Q N 1.105 120.995 119.800 0.149 0.000 2.394 409 Q HA 0.628 4.971 4.340 0.006 0.000 0.261 409 Q C -1.354 174.807 176.000 0.269 0.000 1.023 409 Q CA -0.325 55.479 55.803 0.002 0.000 0.720 409 Q CB 1.105 29.548 28.738 -0.491 0.000 1.241 409 Q HN 0.678 nan 8.270 nan 0.000 0.483 410 F N 0.047 120.230 119.950 0.389 0.000 2.593 410 F HA 0.989 5.520 4.527 0.006 0.000 0.320 410 F C -0.355 175.787 175.800 0.570 0.000 1.060 410 F CA -1.760 56.557 58.000 0.528 0.000 0.940 410 F CB 0.880 40.085 39.000 0.342 0.000 1.268 410 F HN 0.360 nan 8.300 nan 0.000 0.475 411 A N 0.920 124.054 122.820 0.524 0.000 2.264 411 A HA 0.803 5.127 4.320 0.006 0.000 0.304 411 A C 0.317 178.063 177.584 0.270 0.000 1.100 411 A CA -0.116 51.932 52.037 0.019 0.000 0.839 411 A CB 0.255 18.884 19.000 -0.620 0.000 1.121 411 A HN 1.311 nan 8.150 nan 0.000 0.496 412 G N -0.342 108.553 108.800 0.158 0.000 2.568 412 G HA2 0.440 4.404 3.960 0.006 0.000 0.293 412 G HA3 0.440 4.404 3.960 0.006 0.000 0.293 412 G C -0.200 174.762 174.900 0.103 0.000 1.347 412 G CA -0.870 44.373 45.100 0.239 0.000 1.039 412 G HN 0.856 nan 8.290 nan 0.000 0.523 413 N N -0.973 117.786 118.700 0.097 0.000 2.479 413 N HA 0.140 4.884 4.740 0.006 0.000 0.257 413 N C 0.022 175.537 175.510 0.008 0.000 1.232 413 N CA -0.060 53.023 53.050 0.055 0.000 0.920 413 N CB 1.152 39.673 38.487 0.055 0.000 1.105 413 N HN 0.248 nan 8.380 nan 0.000 0.444 414 I N 1.932 122.502 120.570 0.001 0.000 2.505 414 I HA -0.030 4.144 4.170 0.006 0.000 0.287 414 I C 0.265 176.373 176.117 -0.015 0.000 1.104 414 I CA 0.588 61.874 61.300 -0.022 0.000 1.387 414 I CB 0.019 38.014 38.000 -0.009 0.000 1.404 414 I HN 0.408 nan 8.210 nan 0.000 0.528 415 E N 7.667 127.846 120.200 -0.035 0.000 2.195 415 E HA 0.664 5.017 4.350 0.006 0.000 0.271 415 E C -0.636 175.935 176.600 -0.048 0.000 0.923 415 E CA -0.733 55.648 56.400 -0.031 0.000 0.790 415 E CB 2.595 32.277 29.700 -0.031 0.000 1.155 415 E HN 0.509 nan 8.360 nan 0.000 0.402 416 I N -2.027 118.524 120.570 -0.032 0.000 3.145 416 I HA 0.914 5.088 4.170 0.006 0.000 0.313 416 I C -0.064 176.039 176.117 -0.024 0.000 1.122 416 I CA -0.965 60.313 61.300 -0.037 0.000 0.987 416 I CB 2.401 40.394 38.000 -0.011 0.000 1.236 416 I HN 0.594 nan 8.210 nan 0.000 0.453 446 P HA 0.372 nan 4.420 nan 0.000 0.269 446 P C -0.924 176.368 177.300 -0.014 0.000 1.215 446 P CA -0.076 63.026 63.100 0.003 0.000 0.780 446 P CB 1.702 33.405 31.700 0.005 0.000 0.898 447 L N 1.928 123.146 121.223 -0.008 0.000 2.492 447 L HA 0.214 4.558 4.340 0.006 0.000 0.258 447 L C 0.018 176.885 176.870 -0.004 0.000 1.028 447 L CA -0.487 54.345 54.840 -0.013 0.000 0.900 447 L CB 1.463 43.517 42.059 -0.007 0.000 1.191 447 L HN 0.365 nan 8.230 nan 0.000 0.459 448 D N 2.439 122.834 120.400 -0.008 0.000 2.402 448 D HA 0.193 4.836 4.640 0.006 0.000 0.235 448 D C 1.047 177.352 176.300 0.008 0.000 1.226 448 D CA 0.101 54.101 54.000 -0.000 0.000 0.918 448 D CB 1.812 42.609 40.800 -0.004 0.000 1.043 448 D HN 0.626 nan 8.370 nan 0.000 0.506 449 A N 4.170 127.000 122.820 0.017 0.000 1.978 449 A HA -0.256 4.068 4.320 0.006 0.000 0.220 449 A C 2.001 179.604 177.584 0.031 0.000 1.170 449 A CA 1.388 53.443 52.037 0.030 0.000 0.636 449 A CB -0.223 18.797 19.000 0.032 0.000 0.810 449 A HN 0.670 nan 8.150 nan 0.000 0.448 450 Q N -0.813 119.000 119.800 0.021 0.000 2.002 450 Q HA -0.248 4.096 4.340 0.006 0.000 0.204 450 Q C 2.213 178.226 176.000 0.021 0.000 0.988 450 Q CA 1.826 57.641 55.803 0.019 0.000 0.843 450 Q CB -0.279 28.467 28.738 0.013 0.000 0.908 450 Q HN 0.889 nan 8.270 nan 0.000 0.420 451 E N 0.881 121.090 120.200 0.014 0.000 2.033 451 E HA -0.235 4.119 4.350 0.006 0.000 0.199 451 E C 2.050 178.666 176.600 0.025 0.000 1.011 451 E CA 1.233 57.640 56.400 0.010 0.000 0.815 451 E CB -0.188 29.509 29.700 -0.005 0.000 0.755 451 E HN 0.295 nan 8.360 nan 0.000 0.451 452 L N 0.645 121.885 121.223 0.028 0.000 2.012 452 L HA -0.212 4.132 4.340 0.006 0.000 0.210 452 L C 2.918 179.866 176.870 0.129 0.000 1.073 452 L CA 1.350 56.230 54.840 0.067 0.000 0.748 452 L CB -0.771 41.321 42.059 0.053 0.000 0.891 452 L HN 0.233 nan 8.230 nan 0.000 0.431 453 S N 0.323 116.078 115.700 0.091 0.000 2.359 453 S HA -0.205 4.269 4.470 0.006 0.000 0.222 453 S C 2.032 176.672 174.600 0.067 0.000 1.038 453 S CA 1.715 59.962 58.200 0.079 0.000 1.051 453 S CB -0.708 62.522 63.200 0.049 0.000 0.944 453 S HN 0.549 nan 8.310 nan 0.000 0.433 454 G N 0.554 109.384 108.800 0.050 0.000 2.479 454 G HA2 -0.109 3.855 3.960 0.006 0.000 0.220 454 G HA3 -0.109 3.855 3.960 0.006 0.000 0.220 454 G C 0.978 175.909 174.900 0.053 0.000 1.115 454 G CA 0.751 45.874 45.100 0.038 0.000 0.757 454 G HN 0.500 nan 8.290 nan 0.000 0.560 455 L N 0.521 121.800 121.223 0.093 0.000 2.629 455 L HA 0.363 4.707 4.340 0.006 0.000 0.230 455 L C 1.921 178.910 176.870 0.198 0.000 1.151 455 L CA 0.481 55.407 54.840 0.142 0.000 0.924 455 L CB -0.120 42.031 42.059 0.152 0.000 1.137 455 L HN 0.331 nan 8.230 nan 0.000 0.457 456 G N -1.190 107.664 108.800 0.090 0.000 2.136 456 G HA2 -0.316 3.648 3.960 0.006 0.000 0.242 456 G HA3 -0.316 3.648 3.960 0.006 0.000 0.242 456 G C 0.108 174.882 174.900 -0.211 0.000 0.989 456 G CA -0.232 44.833 45.100 -0.059 0.000 0.682 456 G HN 0.203 nan 8.290 nan 0.000 0.522 457 F N 1.521 121.493 119.950 0.037 0.000 2.403 457 F HA 0.515 5.046 4.527 0.007 0.000 0.355 457 F C 0.214 176.053 175.800 0.065 0.000 1.119 457 F CA -1.101 56.942 58.000 0.071 0.000 1.007 457 F CB 1.372 40.401 39.000 0.050 0.000 1.194 457 F HN -0.049 nan 8.300 nan 0.000 0.443 458 N N 2.458 121.270 118.700 0.186 0.000 2.362 458 N HA 0.331 5.074 4.740 0.006 0.000 0.299 458 N C -0.534 175.063 175.510 0.146 0.000 1.170 458 N CA -0.714 52.414 53.050 0.130 0.000 0.825 458 N CB 1.288 39.813 38.487 0.062 0.000 1.299 458 N HN 0.468 nan 8.380 nan 0.000 0.502 459 N N -0.968 117.797 118.700 0.108 0.000 2.783 459 N HA -0.128 4.615 4.740 0.006 0.000 0.247 459 N C -1.111 174.481 175.510 0.136 0.000 1.089 459 N CA 0.332 53.442 53.050 0.099 0.000 0.690 459 N CB -1.587 36.945 38.487 0.075 0.000 0.991 459 N HN 0.277 nan 8.380 nan 0.000 0.552 460 V N 0.480 120.474 119.914 0.133 0.000 2.387 460 V HA 0.273 4.397 4.120 0.006 0.000 0.260 460 V C 0.862 177.005 176.094 0.082 0.000 1.054 460 V CA -0.114 62.262 62.300 0.127 0.000 0.967 460 V CB 1.121 32.995 31.823 0.086 0.000 1.036 460 V HN 0.261 nan 8.190 nan 0.000 0.481 461 S N 5.424 121.178 115.700 0.090 0.000 2.718 461 S HA 0.816 5.290 4.470 0.006 0.000 0.300 461 S C -0.290 174.340 174.600 0.050 0.000 1.117 461 S CA -0.719 57.520 58.200 0.064 0.000 1.002 461 S CB 1.832 65.073 63.200 0.068 0.000 1.092 461 S HN 0.564 nan 8.310 nan 0.000 0.542 462 L N 1.906 123.153 121.223 0.040 0.000 2.392 462 L HA 0.245 4.589 4.340 0.006 0.000 0.262 462 L C -0.514 176.379 176.870 0.038 0.000 1.498 462 L CA -0.174 54.686 54.840 0.034 0.000 0.820 462 L CB 0.932 43.002 42.059 0.019 0.000 0.990 462 L HN 0.574 nan 8.230 nan 0.000 0.520 463 S N 0.156 115.881 115.700 0.042 0.000 2.634 463 S HA 0.612 5.085 4.470 0.006 0.000 0.261 463 S C -0.014 174.614 174.600 0.047 0.000 1.271 463 S CA -0.579 57.645 58.200 0.041 0.000 0.985 463 S CB 2.161 65.382 63.200 0.035 0.000 0.968 463 S HN 0.145 nan 8.310 nan 0.000 0.568 464 V N 1.914 121.857 119.914 0.048 0.000 2.445 464 V HA 0.387 4.511 4.120 0.006 0.000 0.283 464 V C -0.153 175.954 176.094 0.021 0.000 1.014 464 V CA -0.747 61.593 62.300 0.066 0.000 0.852 464 V CB 0.996 32.890 31.823 0.117 0.000 1.021 464 V HN 1.063 nan 8.190 nan 0.000 0.435 465 T N 3.240 117.782 114.554 -0.021 0.000 2.888 465 T HA 0.698 5.052 4.350 0.006 0.000 0.284 465 T C -2.695 171.873 174.700 -0.219 0.000 1.017 465 T CA -2.287 59.758 62.100 -0.092 0.000 1.022 465 T CB 2.287 71.123 68.868 -0.053 0.000 1.013 465 T HN 0.393 nan 8.240 nan 0.000 0.465 466 P HA 0.333 nan 4.420 nan 0.000 0.272 466 P C 0.071 177.232 177.300 -0.232 0.000 1.223 466 P CA -0.372 62.446 63.100 -0.469 0.000 0.784 466 P CB 0.364 31.850 31.700 -0.357 0.000 0.923 467 A N 0.000 122.710 122.820 -0.183 0.000 2.254 467 A HA 0.000 4.324 4.320 0.006 0.000 0.244 467 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 467 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 467 A HN 0.000 nan 8.150 nan 0.000 0.486