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 3nix_1_C DATA FIRST_RESID 4 DATA SEQUENCE EKVDVLVIGA GPAGTVAASL VNKSGFKVKI VEKQKFPRFV IGESLLPRCX DATA SEQUENCE EHLDEAGFLD AVKAQGFQQK FGAKFVRGKE IADFNFSDQF SNGWNWTWQV DATA SEQUENCE PRGNFDKTLA DEAARQGVDV EYEVGVTDIK FFGTDSVTTI EDINGNKREI DATA SEQUENCE EARFIIDASG YGRVIPRXFG LDKPSGFESR RTLFTHIKDV KRPVXXXXEG DATA SEQUENCE NRITAVVHKP KVWIWVIPFS NGNTSVGFVG EPSYFDEYTG TPEERXRAXI DATA SEQUENCE ANEGHIAERF KSEEFLFEPR TIEGYAISAS KLYGDGFVLT GNATEFLDPI DATA SEQUENCE FSSGATFAXE SGSKGGKLAV QFLKGEEVNW EKDFVEHXXQ GIDTFRSFVT DATA SEQUENCE GWYDGTLHAV FFAKNPDPDH KRXICSVLAG YVWDKNNPFV KKHNTILKTL DATA SEQUENCE AKVIQXGEE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.003 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 K N 0.673 121.080 120.400 0.012 0.000 2.413 5 K HA 0.855 5.175 4.320 -0.000 0.000 0.257 5 K C -0.123 176.500 176.600 0.038 0.000 0.946 5 K CA -0.241 56.062 56.287 0.025 0.000 0.823 5 K CB 0.808 33.325 32.500 0.027 0.000 1.109 5 K HN 1.741 nan 8.250 nan 0.000 0.427 6 V N -1.629 118.316 119.914 0.052 0.000 3.078 6 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 6 V C -0.084 176.072 176.094 0.104 0.000 1.138 6 V CA -0.831 61.512 62.300 0.071 0.000 1.007 6 V CB 2.192 34.050 31.823 0.057 0.000 1.045 6 V HN 0.653 nan 8.190 nan 0.000 0.432 7 D N 1.094 121.575 120.400 0.135 0.000 2.084 7 D HA 0.040 4.680 4.640 -0.000 0.000 0.199 7 D C 0.638 177.041 176.300 0.171 0.000 0.981 7 D CA 1.806 55.904 54.000 0.164 0.000 0.841 7 D CB 0.168 41.101 40.800 0.221 0.000 0.997 7 D HN 0.473 nan 8.370 nan 0.000 0.454 8 V N 1.717 121.724 119.914 0.157 0.000 2.417 8 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 8 V C -0.306 175.859 176.094 0.118 0.000 1.024 8 V CA -0.860 61.547 62.300 0.179 0.000 0.861 8 V CB 1.982 33.910 31.823 0.175 0.000 0.985 8 V HN 0.001 nan 8.190 nan 0.000 0.436 9 L N 6.866 128.145 121.223 0.093 0.000 2.255 9 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 9 L C -0.301 176.591 176.870 0.036 0.000 1.046 9 L CA 0.239 55.102 54.840 0.038 0.000 0.816 9 L CB 1.317 43.375 42.059 -0.002 0.000 1.197 9 L HN 0.465 nan 8.230 nan 0.000 0.427 10 V N 6.959 126.892 119.914 0.031 0.000 2.432 10 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 10 V C 0.430 176.521 176.094 -0.005 0.000 1.043 10 V CA -0.339 61.980 62.300 0.031 0.000 0.925 10 V CB 1.213 33.060 31.823 0.039 0.000 0.985 10 V HN 0.570 nan 8.190 nan 0.000 0.466 11 I N 5.079 125.650 120.570 0.001 0.000 2.287 11 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 11 I C 0.758 176.877 176.117 0.003 0.000 1.069 11 I CA 0.098 61.391 61.300 -0.011 0.000 1.237 11 I CB 0.635 38.629 38.000 -0.010 0.000 1.418 11 I HN 0.861 nan 8.210 nan 0.000 0.481 12 G N 4.350 113.139 108.800 -0.018 0.000 3.187 12 G HA2 0.157 4.117 3.960 -0.000 0.000 0.682 12 G HA3 0.157 4.117 3.960 -0.000 0.000 0.682 12 G C -0.447 174.450 174.900 -0.004 0.000 1.266 12 G CA -0.414 44.691 45.100 0.009 0.000 0.902 12 G HN 0.807 nan 8.290 nan 0.000 0.589 13 A N 1.432 124.246 122.820 -0.010 0.000 3.181 13 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 13 A C 1.306 179.038 177.584 0.247 0.000 1.346 13 A CA 1.064 53.102 52.037 0.002 0.000 1.018 13 A CB -0.310 18.489 19.000 -0.335 0.000 1.093 13 A HN 2.021 nan 8.150 nan 0.000 0.629 14 G N -0.309 108.601 108.800 0.183 0.000 2.532 14 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 14 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 14 G C -1.633 173.346 174.900 0.133 0.000 1.349 14 G CA -1.210 43.993 45.100 0.171 0.000 1.038 14 G HN 0.102 nan 8.290 nan 0.000 0.518 15 P HA -0.002 nan 4.420 nan 0.000 0.221 15 P C 1.918 179.302 177.300 0.140 0.000 1.150 15 P CA 1.687 64.883 63.100 0.161 0.000 0.800 15 P CB 0.168 32.001 31.700 0.221 0.000 0.787 16 A N 0.170 123.056 122.820 0.110 0.000 1.845 16 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 16 A C 2.510 180.160 177.584 0.110 0.000 1.195 16 A CA 2.175 54.273 52.037 0.103 0.000 0.616 16 A CB -1.913 17.143 19.000 0.092 0.000 0.832 16 A HN 0.261 nan 8.150 nan 0.000 0.443 17 G N -0.742 108.117 108.800 0.099 0.000 2.418 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G C 1.760 176.723 174.900 0.104 0.000 1.158 17 G CA 2.215 47.367 45.100 0.086 0.000 0.771 17 G HN 0.702 nan 8.290 nan 0.000 0.545 18 T N -0.707 113.921 114.554 0.122 0.000 2.857 18 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 18 T C 2.319 177.253 174.700 0.390 0.000 1.048 18 T CA 1.295 63.501 62.100 0.177 0.000 1.139 18 T CB -0.390 68.496 68.868 0.030 0.000 0.874 18 T HN 0.029 nan 8.240 nan 0.000 0.455 19 V N 2.321 122.439 119.914 0.341 0.000 2.358 19 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 19 V C 3.281 179.442 176.094 0.111 0.000 1.047 19 V CA 1.497 63.934 62.300 0.228 0.000 1.035 19 V CB -1.529 30.368 31.823 0.123 0.000 0.658 19 V HN 0.667 nan 8.190 nan 0.000 0.452 20 A N 0.283 123.172 122.820 0.115 0.000 1.877 20 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 20 A C 2.460 180.102 177.584 0.097 0.000 1.186 20 A CA 2.261 54.355 52.037 0.095 0.000 0.620 20 A CB -0.915 18.150 19.000 0.109 0.000 0.822 20 A HN 0.564 nan 8.150 nan 0.000 0.443 21 A N -0.911 121.979 122.820 0.116 0.000 1.865 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 21 A C 2.465 180.118 177.584 0.114 0.000 1.191 21 A CA 2.314 54.417 52.037 0.109 0.000 0.623 21 A CB -1.279 17.781 19.000 0.100 0.000 0.826 21 A HN 0.536 nan 8.150 nan 0.000 0.444 22 S N -0.472 115.321 115.700 0.155 0.000 2.380 22 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 22 S C 1.931 176.548 174.600 0.028 0.000 1.050 22 S CA 1.972 60.228 58.200 0.094 0.000 1.100 22 S CB -0.590 62.581 63.200 -0.048 0.000 0.984 22 S HN 0.456 nan 8.310 nan 0.000 0.434 23 L N 0.745 121.973 121.223 0.008 0.000 2.017 23 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 23 L C 2.462 179.358 176.870 0.043 0.000 1.073 23 L CA 1.133 55.977 54.840 0.006 0.000 0.745 23 L CB -0.670 41.386 42.059 -0.005 0.000 0.894 23 L HN 0.220 nan 8.230 nan 0.000 0.432 24 V N 0.166 120.117 119.914 0.062 0.000 2.252 24 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 24 V C 2.286 178.466 176.094 0.144 0.000 1.056 24 V CA 2.404 64.760 62.300 0.093 0.000 1.022 24 V CB -0.835 31.040 31.823 0.086 0.000 0.641 24 V HN 0.615 nan 8.190 nan 0.000 0.445 25 N N 0.112 118.880 118.700 0.113 0.000 2.223 25 N HA -0.259 4.481 4.740 -0.000 0.000 0.185 25 N C 1.951 177.509 175.510 0.080 0.000 1.016 25 N CA 1.547 54.658 53.050 0.103 0.000 0.863 25 N CB -0.030 38.507 38.487 0.084 0.000 0.983 25 N HN 0.493 nan 8.380 nan 0.000 0.429 26 K N 0.367 120.806 120.400 0.064 0.000 2.211 26 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 26 K C 1.273 177.901 176.600 0.047 0.000 1.050 26 K CA 1.037 57.347 56.287 0.039 0.000 0.945 26 K CB 0.100 32.610 32.500 0.015 0.000 0.732 26 K HN -0.005 nan 8.250 nan 0.000 0.451 27 S N -0.411 115.349 115.700 0.100 0.000 2.631 27 S HA 0.148 4.618 4.470 -0.000 0.000 0.217 27 S C 0.860 175.490 174.600 0.050 0.000 0.958 27 S CA 0.444 58.725 58.200 0.135 0.000 0.920 27 S CB 0.503 63.866 63.200 0.272 0.000 0.776 27 S HN 0.631 nan 8.310 nan 0.000 0.517 28 G N 0.920 109.724 108.800 0.006 0.000 2.148 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 28 G C 0.026 174.801 174.900 -0.208 0.000 0.981 28 G CA -0.111 44.917 45.100 -0.120 0.000 0.670 28 G HN 0.464 nan 8.290 nan 0.000 0.528 29 F N -0.048 119.908 119.950 0.009 0.000 2.368 29 F HA 0.573 5.100 4.527 -0.000 0.000 0.315 29 F C 1.054 176.869 175.800 0.024 0.000 1.145 29 F CA -0.367 57.642 58.000 0.016 0.000 1.095 29 F CB 0.857 39.871 39.000 0.022 0.000 1.286 29 F HN -0.081 nan 8.300 nan 0.000 0.530 30 K N 1.738 122.287 120.400 0.248 0.000 2.250 30 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 30 K C -1.371 175.311 176.600 0.138 0.000 1.098 30 K CA -0.257 56.115 56.287 0.142 0.000 0.916 30 K CB 0.642 33.206 32.500 0.107 0.000 1.209 30 K HN 0.481 nan 8.250 nan 0.000 0.461 31 V N 4.276 124.256 119.914 0.111 0.000 2.581 31 V HA 0.498 4.618 4.120 -0.000 0.000 0.303 31 V C -1.286 174.840 176.094 0.052 0.000 1.041 31 V CA -0.682 61.674 62.300 0.092 0.000 0.907 31 V CB 1.629 33.513 31.823 0.100 0.000 0.994 31 V HN 0.780 nan 8.190 nan 0.000 0.442 32 K N 5.999 126.420 120.400 0.035 0.000 2.397 32 K HA 0.632 4.952 4.320 -0.000 0.000 0.253 32 K C -1.390 175.193 176.600 -0.029 0.000 0.932 32 K CA -0.643 55.642 56.287 -0.004 0.000 0.795 32 K CB 1.722 34.218 32.500 -0.008 0.000 1.159 32 K HN 0.734 nan 8.250 nan 0.000 0.424 33 I N 5.082 125.605 120.570 -0.077 0.000 2.336 33 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 33 I C -0.240 175.764 176.117 -0.189 0.000 0.991 33 I CA -1.251 59.975 61.300 -0.122 0.000 1.227 33 I CB 1.655 39.561 38.000 -0.157 0.000 1.366 33 I HN 0.337 nan 8.210 nan 0.000 0.466 34 V N 2.589 122.413 119.914 -0.151 0.000 2.294 34 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 34 V C -0.378 175.614 176.094 -0.169 0.000 1.027 34 V CA -0.537 61.665 62.300 -0.164 0.000 0.823 34 V CB 1.040 32.804 31.823 -0.098 0.000 1.030 34 V HN 0.768 nan 8.190 nan 0.000 0.457 35 E N 4.110 124.149 120.200 -0.267 0.000 2.133 35 E HA 0.344 4.694 4.350 -0.000 0.000 0.274 35 E C 0.690 177.250 176.600 -0.067 0.000 0.930 35 E CA -0.453 55.823 56.400 -0.207 0.000 0.770 35 E CB 1.976 31.407 29.700 -0.449 0.000 1.104 35 E HN 0.708 nan 8.360 nan 0.000 0.403 36 K N 3.122 123.532 120.400 0.017 0.000 2.288 36 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 36 K C 0.004 176.661 176.600 0.096 0.000 1.048 36 K CA 0.797 57.111 56.287 0.047 0.000 0.956 36 K CB 0.294 32.822 32.500 0.047 0.000 0.746 36 K HN 0.617 nan 8.250 nan 0.000 0.461 37 Q N 0.663 120.563 119.800 0.167 0.000 2.204 37 Q HA 0.202 4.542 4.340 -0.000 0.000 0.254 37 Q C -1.105 175.076 176.000 0.302 0.000 0.981 37 Q CA -0.714 55.219 55.803 0.217 0.000 0.897 37 Q CB 1.875 30.759 28.738 0.245 0.000 1.273 37 Q HN -0.065 nan 8.270 nan 0.000 0.464 38 K N 1.324 121.862 120.400 0.230 0.000 2.276 38 K HA 0.225 4.545 4.320 -0.000 0.000 0.283 38 K C -1.141 175.640 176.600 0.301 0.000 1.044 38 K CA -0.297 56.104 56.287 0.189 0.000 0.944 38 K CB 0.480 33.022 32.500 0.071 0.000 1.012 38 K HN 0.309 nan 8.250 nan 0.000 0.472 39 F N 4.722 124.561 119.950 -0.185 0.000 2.375 39 F HA 0.312 4.839 4.527 -0.000 0.000 0.333 39 F C -1.409 174.285 175.800 -0.177 0.000 1.104 39 F CA -2.559 55.339 58.000 -0.171 0.000 1.149 39 F CB 0.297 39.158 39.000 -0.232 0.000 1.190 39 F HN 0.526 nan 8.300 nan 0.000 0.533 40 P HA 0.266 nan 4.420 nan 0.000 0.274 40 P C -1.079 176.106 177.300 -0.193 0.000 1.237 40 P CA -0.516 62.473 63.100 -0.184 0.000 0.793 40 P CB 1.127 32.749 31.700 -0.131 0.000 0.977 41 R N 1.795 122.074 120.500 -0.369 0.000 2.604 41 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 41 R C -1.487 174.705 176.300 -0.181 0.000 1.020 41 R CA -0.816 55.168 56.100 -0.193 0.000 0.899 41 R CB 0.851 31.066 30.300 -0.142 0.000 1.205 41 R HN 0.317 nan 8.270 nan 0.000 0.450 42 F N 4.116 123.946 119.950 -0.200 0.000 2.495 42 F HA 0.417 4.944 4.527 -0.000 0.000 0.365 42 F C -0.851 174.852 175.800 -0.162 0.000 1.090 42 F CA 0.345 58.222 58.000 -0.204 0.000 1.235 42 F CB 1.092 39.929 39.000 -0.271 0.000 1.119 42 F HN 0.301 nan 8.300 nan 0.000 0.562 43 V N 7.563 126.876 119.914 -1.002 0.000 3.078 43 V HA 0.484 4.604 4.120 -0.000 0.000 0.311 43 V C -0.969 174.417 176.094 -1.180 0.000 1.138 43 V CA -1.019 60.819 62.300 -0.770 0.000 1.007 43 V CB 2.178 33.822 31.823 -0.298 0.000 1.045 43 V HN 0.764 nan 8.190 nan 0.000 0.432 44 I N 3.162 123.356 120.570 -0.627 0.000 2.662 44 I HA 0.768 4.938 4.170 -0.000 0.000 0.291 44 I C 0.523 176.413 176.117 -0.378 0.000 1.046 44 I CA 1.275 62.281 61.300 -0.490 0.000 1.361 44 I CB 1.477 39.247 38.000 -0.384 0.000 1.429 44 I HN 1.070 nan 8.210 nan 0.000 0.558 45 G N 5.422 113.988 108.800 -0.390 0.000 2.499 45 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.474 45 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.474 45 G C -0.179 174.533 174.900 -0.313 0.000 1.044 45 G CA -0.168 44.730 45.100 -0.337 0.000 1.316 45 G HN 0.701 nan 8.290 nan 0.000 0.617 46 E N -0.123 119.895 120.200 -0.303 0.000 2.539 46 E HA 0.223 4.573 4.350 -0.000 0.000 0.215 46 E C 0.894 177.389 176.600 -0.174 0.000 0.965 46 E CA 0.182 56.468 56.400 -0.189 0.000 1.019 46 E CB 1.140 30.883 29.700 0.071 0.000 1.059 46 E HN 0.309 nan 8.360 nan 0.000 0.496 47 S N 1.208 116.774 115.700 -0.223 0.000 2.422 47 S HA 0.395 4.865 4.470 -0.000 0.000 0.308 47 S C -0.942 173.554 174.600 -0.173 0.000 1.097 47 S CA -0.671 57.433 58.200 -0.161 0.000 1.099 47 S CB 0.211 63.318 63.200 -0.154 0.000 0.976 47 S HN -0.010 nan 8.310 nan 0.000 0.471 48 L N 4.956 126.083 121.223 -0.160 0.000 2.331 48 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 48 L C -0.354 176.424 176.870 -0.153 0.000 1.022 48 L CA -0.546 54.183 54.840 -0.186 0.000 0.812 48 L CB 0.970 42.886 42.059 -0.238 0.000 1.257 48 L HN 0.446 nan 8.230 nan 0.000 0.435 49 L N 3.350 124.451 121.223 -0.203 0.000 2.431 49 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 49 L C -1.369 175.282 176.870 -0.364 0.000 1.098 49 L CA -1.493 53.181 54.840 -0.277 0.000 0.800 49 L CB -0.073 41.828 42.059 -0.263 0.000 1.210 49 L HN 0.366 nan 8.230 nan 0.000 0.465 50 P HA -0.090 nan 4.420 nan 0.000 0.217 50 P C 1.481 178.585 177.300 -0.327 0.000 1.151 50 P CA 0.710 63.580 63.100 -0.382 0.000 0.828 50 P CB 0.209 31.744 31.700 -0.275 0.000 0.788 51 R N 0.897 121.174 120.500 -0.371 0.000 2.159 51 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 51 R C 0.980 177.081 176.300 -0.331 0.000 1.144 51 R CA 1.726 57.534 56.100 -0.487 0.000 0.961 51 R CB -1.908 28.081 30.300 -0.518 0.000 0.877 51 R HN 0.356 nan 8.270 nan 0.000 0.444 55 H N 0.621 119.632 119.070 -0.098 0.000 2.399 55 H HA 0.096 4.652 4.556 -0.000 0.000 0.300 55 H C 2.118 177.391 175.328 -0.091 0.000 1.048 55 H CA 0.689 56.688 56.048 -0.081 0.000 1.370 55 H CB 0.268 29.996 29.762 -0.056 0.000 1.428 55 H HN -0.002 nan 8.280 nan 0.000 0.534 56 L N 1.593 122.849 121.223 0.055 0.000 2.013 56 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 56 L C 2.273 179.141 176.870 -0.002 0.000 1.073 56 L CA 1.754 56.642 54.840 0.080 0.000 0.753 56 L CB -0.814 41.324 42.059 0.132 0.000 0.890 56 L HN 0.207 nan 8.230 nan 0.000 0.432 57 D N -0.656 119.726 120.400 -0.029 0.000 2.077 57 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 57 D C 2.182 178.477 176.300 -0.008 0.000 0.989 57 D CA 1.563 55.586 54.000 0.037 0.000 0.831 57 D CB -0.031 40.843 40.800 0.123 0.000 0.979 57 D HN 0.456 nan 8.370 nan 0.000 0.449 58 E N -0.407 119.775 120.200 -0.031 0.000 2.130 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 58 E C 1.537 178.057 176.600 -0.134 0.000 0.998 58 E CA 1.376 57.745 56.400 -0.051 0.000 0.806 58 E CB -0.246 29.437 29.700 -0.028 0.000 0.738 58 E HN 0.260 nan 8.360 nan 0.000 0.459 59 A N -0.034 122.625 122.820 -0.269 0.000 2.238 59 A HA 0.271 4.591 4.320 -0.000 0.000 0.208 59 A C 1.575 178.788 177.584 -0.619 0.000 1.177 59 A CA 0.740 52.441 52.037 -0.560 0.000 0.804 59 A CB -0.549 17.866 19.000 -0.974 0.000 0.823 59 A HN 0.488 nan 8.150 nan 0.000 0.482 60 G N -1.476 107.164 108.800 -0.267 0.000 2.249 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 60 G C 0.265 175.237 174.900 0.121 0.000 1.036 60 G CA 0.592 45.657 45.100 -0.059 0.000 0.824 60 G HN 0.382 nan 8.290 nan 0.000 0.504 61 F N -1.132 118.837 119.950 0.033 0.000 2.746 61 F HA 0.348 4.875 4.527 -0.000 0.000 0.297 61 F C 2.277 178.090 175.800 0.022 0.000 1.113 61 F CA -0.153 57.848 58.000 0.002 0.000 1.367 61 F CB -0.482 38.496 39.000 -0.036 0.000 1.111 61 F HN 0.274 nan 8.300 nan 0.000 0.590 62 L N 0.447 121.819 121.223 0.248 0.000 2.017 62 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 62 L C 2.050 179.065 176.870 0.241 0.000 1.073 62 L CA 1.911 56.904 54.840 0.255 0.000 0.745 62 L CB -0.753 41.449 42.059 0.239 0.000 0.894 62 L HN -0.087 nan 8.230 nan 0.000 0.432 63 D N -0.294 120.227 120.400 0.202 0.000 2.133 63 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 63 D C 2.167 178.528 176.300 0.102 0.000 0.997 63 D CA 1.589 55.687 54.000 0.164 0.000 0.840 63 D CB -0.187 40.693 40.800 0.133 0.000 0.947 63 D HN 0.488 nan 8.370 nan 0.000 0.452 64 A N 0.351 123.221 122.820 0.082 0.000 1.972 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 64 A C 2.512 180.059 177.584 -0.063 0.000 1.169 64 A CA 1.219 53.260 52.037 0.006 0.000 0.635 64 A CB -0.504 18.492 19.000 -0.007 0.000 0.810 64 A HN 0.177 nan 8.150 nan 0.000 0.446 65 V N -0.074 119.803 119.914 -0.062 0.000 2.488 65 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 65 V C 2.330 178.227 176.094 -0.328 0.000 1.046 65 V CA 2.006 64.185 62.300 -0.202 0.000 1.053 65 V CB -0.596 31.047 31.823 -0.299 0.000 0.679 65 V HN 0.515 nan 8.190 nan 0.000 0.458 66 K N 0.839 121.198 120.400 -0.070 0.000 2.103 66 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 66 K C 2.208 178.798 176.600 -0.016 0.000 1.048 66 K CA 1.504 57.862 56.287 0.117 0.000 0.930 66 K CB -0.431 32.281 32.500 0.352 0.000 0.716 66 K HN 0.459 nan 8.250 nan 0.000 0.444 67 A N 1.298 124.086 122.820 -0.053 0.000 2.125 67 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 67 A C 1.842 179.315 177.584 -0.186 0.000 1.156 67 A CA 1.176 53.167 52.037 -0.077 0.000 0.671 67 A CB -0.171 18.797 19.000 -0.053 0.000 0.794 67 A HN 0.225 nan 8.150 nan 0.000 0.459 68 Q N -1.376 118.206 119.800 -0.362 0.000 2.389 68 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 68 Q C 1.279 176.919 176.000 -0.601 0.000 0.944 68 Q CA 0.770 56.198 55.803 -0.625 0.000 0.908 68 Q CB -0.255 27.769 28.738 -1.189 0.000 1.002 68 Q HN 0.935 nan 8.270 nan 0.000 0.493 69 G N 1.747 110.324 108.800 -0.371 0.000 2.273 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 69 G C -0.272 174.581 174.900 -0.078 0.000 1.047 69 G CA -0.057 44.963 45.100 -0.133 0.000 0.869 69 G HN 0.168 nan 8.290 nan 0.000 0.502 70 F N -0.340 119.607 119.950 -0.005 0.000 2.595 70 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 70 F C 1.182 177.176 175.800 0.323 0.000 1.147 70 F CA -0.151 57.902 58.000 0.089 0.000 1.341 70 F CB 0.515 39.479 39.000 -0.060 0.000 1.104 70 F HN 0.304 nan 8.300 nan 0.000 0.603 71 Q N 2.987 123.088 119.800 0.503 0.000 2.320 71 Q HA -0.063 4.277 4.340 -0.000 0.000 0.311 71 Q C -0.645 175.622 176.000 0.446 0.000 1.083 71 Q CA 0.453 56.478 55.803 0.369 0.000 1.001 71 Q CB 0.169 29.075 28.738 0.279 0.000 1.074 71 Q HN 0.553 nan 8.270 nan 0.000 0.379 72 Q N 3.161 123.148 119.800 0.311 0.000 2.332 72 Q HA 0.092 4.432 4.340 -0.000 0.000 0.263 72 Q C -0.592 175.393 176.000 -0.026 0.000 0.979 72 Q CA 0.203 56.131 55.803 0.208 0.000 0.885 72 Q CB 0.830 29.560 28.738 -0.014 0.000 1.218 72 Q HN 0.430 nan 8.270 nan 0.000 0.405 73 K N 2.550 123.034 120.400 0.141 0.000 2.265 73 K HA 0.234 4.554 4.320 -0.000 0.000 0.267 73 K C -0.821 176.096 176.600 0.529 0.000 0.994 73 K CA -0.368 56.027 56.287 0.180 0.000 0.860 73 K CB 0.590 33.224 32.500 0.222 0.000 1.099 73 K HN 0.475 nan 8.250 nan 0.000 0.448 74 F N 1.887 121.990 119.950 0.254 0.000 2.682 74 F HA 0.357 4.884 4.527 -0.000 0.000 0.308 74 F C 0.901 176.756 175.800 0.091 0.000 1.093 74 F CA -0.488 57.690 58.000 0.296 0.000 1.244 74 F CB 0.985 40.093 39.000 0.180 0.000 1.052 74 F HN 0.746 nan 8.300 nan 0.000 0.573 75 G N -0.348 108.438 108.800 -0.024 0.000 2.348 75 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 75 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 75 G C -2.019 172.598 174.900 -0.471 0.000 1.258 75 G CA -0.082 44.476 45.100 -0.903 0.000 0.868 75 G HN 0.239 nan 8.290 nan 0.000 0.488 76 A N -0.179 122.401 122.820 -0.400 0.000 2.398 76 A HA 0.825 5.145 4.320 -0.000 0.000 0.301 76 A C -0.761 176.682 177.584 -0.236 0.000 1.041 76 A CA -0.441 51.452 52.037 -0.239 0.000 0.711 76 A CB 1.869 20.803 19.000 -0.111 0.000 1.240 76 A HN 0.781 nan 8.150 nan 0.000 0.420 77 K N 2.259 122.449 120.400 -0.351 0.000 2.323 77 K HA 0.693 5.013 4.320 -0.000 0.000 0.259 77 K C -1.804 174.627 176.600 -0.280 0.000 0.947 77 K CA -0.321 55.855 56.287 -0.185 0.000 0.819 77 K CB 0.772 33.228 32.500 -0.073 0.000 1.109 77 K HN 0.522 nan 8.250 nan 0.000 0.429 78 F N 2.844 122.909 119.950 0.192 0.000 2.480 78 F HA 0.522 5.049 4.527 0.000 0.000 0.329 78 F C -0.384 175.631 175.800 0.359 0.000 1.091 78 F CA -0.934 57.274 58.000 0.346 0.000 0.972 78 F CB 2.020 41.343 39.000 0.539 0.000 1.150 78 F HN 0.027 nan 8.300 nan 0.000 0.467 79 V N 3.414 123.598 119.914 0.449 0.000 2.569 79 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 79 V C -0.855 175.218 176.094 -0.035 0.000 1.044 79 V CA -0.817 61.546 62.300 0.104 0.000 0.874 79 V CB 2.079 33.753 31.823 -0.248 0.000 1.002 79 V HN 0.745 nan 8.190 nan 0.000 0.424 80 R N 3.528 123.858 120.500 -0.283 0.000 2.467 80 R HA 0.590 4.930 4.340 -0.000 0.000 0.299 80 R C 0.753 176.874 176.300 -0.299 0.000 1.120 80 R CA 0.610 56.454 56.100 -0.428 0.000 0.940 80 R CB 1.231 30.950 30.300 -0.968 0.000 1.161 80 R HN 1.101 nan 8.270 nan 0.000 0.506 81 G N 3.783 112.489 108.800 -0.157 0.000 2.596 81 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.304 81 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.304 81 G C 0.201 175.067 174.900 -0.057 0.000 1.189 81 G CA 0.387 45.435 45.100 -0.086 0.000 0.986 81 G HN 0.531 nan 8.290 nan 0.000 0.548 82 K N 2.098 122.469 120.400 -0.048 0.000 2.358 82 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 82 K C 0.637 177.225 176.600 -0.020 0.000 1.025 82 K CA 0.214 56.494 56.287 -0.012 0.000 1.104 82 K CB 0.571 33.075 32.500 0.007 0.000 0.855 82 K HN 0.735 nan 8.250 nan 0.000 0.531 83 E N 1.528 121.683 120.200 -0.074 0.000 2.376 83 E HA 0.175 4.525 4.350 -0.000 0.000 0.266 83 E C -0.255 176.376 176.600 0.053 0.000 1.009 83 E CA 0.326 56.698 56.400 -0.046 0.000 0.902 83 E CB 0.710 30.285 29.700 -0.207 0.000 0.972 83 E HN 0.067 nan 8.360 nan 0.000 0.439 84 I N 1.732 122.390 120.570 0.148 0.000 2.533 84 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 84 I C -0.685 175.540 176.117 0.180 0.000 1.056 84 I CA -0.836 60.574 61.300 0.185 0.000 1.057 84 I CB 2.002 40.053 38.000 0.085 0.000 1.240 84 I HN 0.481 nan 8.210 nan 0.000 0.423 85 A N 4.123 127.067 122.820 0.208 0.000 2.431 85 A HA 0.469 4.789 4.320 -0.000 0.000 0.318 85 A C -0.936 176.574 177.584 -0.124 0.000 1.330 85 A CA -0.444 51.557 52.037 -0.060 0.000 0.804 85 A CB 0.421 19.319 19.000 -0.171 0.000 1.135 85 A HN 0.729 nan 8.150 nan 0.000 0.483 86 D N 1.739 121.989 120.400 -0.249 0.000 2.317 86 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 86 D C -1.019 175.030 176.300 -0.419 0.000 1.112 86 D CA 0.117 53.993 54.000 -0.208 0.000 0.840 86 D CB 0.271 40.993 40.800 -0.130 0.000 1.078 86 D HN 0.306 nan 8.370 nan 0.000 0.486 87 F N 3.297 123.169 119.950 -0.129 0.000 2.405 87 F HA 0.281 4.808 4.527 -0.000 0.000 0.355 87 F C 0.788 176.423 175.800 -0.275 0.000 1.121 87 F CA -0.875 57.018 58.000 -0.179 0.000 1.112 87 F CB 0.953 39.864 39.000 -0.147 0.000 1.126 87 F HN 0.288 nan 8.300 nan 0.000 0.481 88 N N 3.982 122.650 118.700 -0.053 0.000 2.485 88 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 88 N C 0.501 176.025 175.510 0.024 0.000 0.987 88 N CA -0.281 52.726 53.050 -0.071 0.000 0.940 88 N CB 0.386 38.863 38.487 -0.017 0.000 1.122 88 N HN 0.361 nan 8.380 nan 0.000 0.509 89 F N 1.217 121.258 119.950 0.152 0.000 2.529 89 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 89 F C 2.221 178.068 175.800 0.079 0.000 1.114 89 F CA 0.455 58.532 58.000 0.129 0.000 1.467 89 F CB -0.356 38.734 39.000 0.151 0.000 1.096 89 F HN 0.435 nan 8.300 nan 0.000 0.586 90 S N -1.564 114.249 115.700 0.188 0.000 2.496 90 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 90 S C 0.655 175.291 174.600 0.060 0.000 0.996 90 S CA 0.551 58.803 58.200 0.087 0.000 0.927 90 S CB -0.167 63.048 63.200 0.026 0.000 0.774 90 S HN 0.259 nan 8.310 nan 0.000 0.524 91 D N 1.911 122.358 120.400 0.080 0.000 2.460 91 D HA 0.261 4.901 4.640 -0.000 0.000 0.268 91 D C -0.209 176.151 176.300 0.101 0.000 1.153 91 D CA -0.491 53.546 54.000 0.062 0.000 0.929 91 D CB 0.060 40.884 40.800 0.039 0.000 1.015 91 D HN 0.414 nan 8.370 nan 0.000 0.502 92 Q N 0.998 120.854 119.800 0.093 0.000 2.552 92 Q HA 0.362 4.702 4.340 -0.000 0.000 0.289 92 Q C -0.241 175.827 176.000 0.114 0.000 1.097 92 Q CA -0.961 54.919 55.803 0.129 0.000 0.812 92 Q CB 0.883 29.713 28.738 0.154 0.000 1.460 92 Q HN 0.176 nan 8.270 nan 0.000 0.452 93 F N 0.797 120.753 119.950 0.009 0.000 2.234 93 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 93 F C 0.275 176.061 175.800 -0.025 0.000 1.089 93 F CA 0.538 58.540 58.000 0.004 0.000 1.343 93 F CB 0.567 39.580 39.000 0.021 0.000 1.040 93 F HN 0.489 nan 8.300 nan 0.000 0.498 94 S N 0.702 116.405 115.700 0.005 0.000 2.687 94 S HA 0.265 4.735 4.470 -0.000 0.000 0.283 94 S C -0.540 173.902 174.600 -0.263 0.000 1.170 94 S CA -0.903 57.211 58.200 -0.144 0.000 1.008 94 S CB 0.880 64.070 63.200 -0.017 0.000 1.026 94 S HN 0.129 nan 8.310 nan 0.000 0.541 95 N N 0.965 119.489 118.700 -0.292 0.000 2.444 95 N HA 0.616 5.356 4.740 -0.000 0.000 0.255 95 N C 0.506 175.725 175.510 -0.485 0.000 1.255 95 N CA 0.518 53.387 53.050 -0.301 0.000 0.933 95 N CB 0.669 39.022 38.487 -0.224 0.000 1.143 95 N HN 0.940 nan 8.380 nan 0.000 0.453 96 G N -0.462 108.105 108.800 -0.388 0.000 2.346 96 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.294 96 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.294 96 G C -1.658 173.133 174.900 -0.183 0.000 1.294 96 G CA -1.115 43.761 45.100 -0.374 0.000 0.962 96 G HN 0.391 nan 8.290 nan 0.000 0.508 97 W N 1.524 122.790 121.300 -0.057 0.000 2.170 97 W HA 0.371 5.031 4.660 -0.000 0.000 0.342 97 W C 1.792 178.272 176.519 -0.065 0.000 1.294 97 W CA 0.836 58.133 57.345 -0.079 0.000 1.246 97 W CB 0.525 29.886 29.460 -0.165 0.000 1.156 97 W HN 0.716 nan 8.180 nan 0.000 0.572 98 N N 1.871 120.701 118.700 0.217 0.000 2.181 98 N HA 0.049 4.789 4.740 -0.000 0.000 0.207 98 N C -0.311 175.395 175.510 0.327 0.000 1.182 98 N CA -0.321 52.862 53.050 0.222 0.000 0.893 98 N CB 0.329 38.898 38.487 0.136 0.000 1.032 98 N HN 0.513 nan 8.380 nan 0.000 0.513 99 W N 0.571 121.941 121.300 0.116 0.000 3.029 99 W HA 0.713 5.373 4.660 -0.000 0.000 0.339 99 W C -1.261 175.243 176.519 -0.024 0.000 1.198 99 W CA -0.722 56.712 57.345 0.148 0.000 1.148 99 W CB 1.268 30.738 29.460 0.016 0.000 1.451 99 W HN -0.235 nan 8.180 nan 0.000 0.564 100 T N -0.599 113.891 114.554 -0.107 0.000 2.626 100 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 100 T C -1.927 172.529 174.700 -0.406 0.000 1.194 100 T CA -0.293 61.373 62.100 -0.725 0.000 1.112 100 T CB 0.413 68.995 68.868 -0.477 0.000 1.714 100 T HN 0.524 nan 8.240 nan 0.000 0.457 101 W N 1.607 122.950 121.300 0.070 0.000 2.962 101 W HA 0.522 5.182 4.660 0.000 0.000 0.341 101 W C -0.708 175.805 176.519 -0.009 0.000 1.155 101 W CA -0.702 56.722 57.345 0.133 0.000 1.165 101 W CB 1.469 31.038 29.460 0.183 0.000 1.435 101 W HN 0.524 nan 8.180 nan 0.000 0.546 102 Q N 2.180 122.162 119.800 0.303 0.000 2.274 102 Q HA 0.426 4.766 4.340 -0.000 0.000 0.256 102 Q C -0.152 175.948 176.000 0.168 0.000 0.927 102 Q CA -0.448 55.466 55.803 0.186 0.000 0.939 102 Q CB 1.982 30.829 28.738 0.182 0.000 1.201 102 Q HN 0.370 nan 8.270 nan 0.000 0.426 103 V N -0.488 119.393 119.914 -0.055 0.000 2.623 103 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 103 V C -2.832 172.988 176.094 -0.457 0.000 1.054 103 V CA -2.861 59.122 62.300 -0.527 0.000 0.882 103 V CB 1.964 33.100 31.823 -1.144 0.000 1.002 103 V HN 0.451 nan 8.190 nan 0.000 0.424 104 P HA 0.354 nan 4.420 nan 0.000 0.271 104 P C 0.465 177.581 177.300 -0.307 0.000 1.226 104 P CA -0.179 62.591 63.100 -0.549 0.000 0.765 104 P CB 0.686 32.103 31.700 -0.472 0.000 0.835 105 R N 3.022 123.341 120.500 -0.302 0.000 2.115 105 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 105 R C 2.319 178.492 176.300 -0.212 0.000 1.100 105 R CA 1.466 57.408 56.100 -0.264 0.000 0.980 105 R CB -1.299 28.785 30.300 -0.360 0.000 0.875 105 R HN 0.629 nan 8.270 nan 0.000 0.445 106 G N 1.956 110.608 108.800 -0.246 0.000 2.476 106 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 106 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 106 G C 1.249 176.039 174.900 -0.183 0.000 1.164 106 G CA 0.861 45.810 45.100 -0.251 0.000 0.768 106 G HN 0.307 nan 8.290 nan 0.000 0.560 107 N N -0.080 118.587 118.700 -0.055 0.000 2.216 107 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 107 N C 1.794 177.375 175.510 0.118 0.000 1.017 107 N CA 0.747 53.827 53.050 0.050 0.000 0.861 107 N CB -0.498 38.088 38.487 0.165 0.000 0.986 107 N HN 0.386 nan 8.380 nan 0.000 0.428 108 F N 2.417 122.317 119.950 -0.083 0.000 2.084 108 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 108 F C 1.555 177.291 175.800 -0.107 0.000 1.111 108 F CA 1.401 59.324 58.000 -0.129 0.000 1.224 108 F CB -0.169 38.593 39.000 -0.396 0.000 0.991 108 F HN -0.124 nan 8.300 nan 0.000 0.471 109 D N 0.454 120.838 120.400 -0.027 0.000 2.117 109 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 109 D C 2.115 178.408 176.300 -0.010 0.000 0.987 109 D CA 1.485 55.437 54.000 -0.080 0.000 0.829 109 D CB -0.525 40.234 40.800 -0.068 0.000 0.961 109 D HN 0.350 nan 8.370 nan 0.000 0.460 110 K N 0.251 120.624 120.400 -0.046 0.000 2.097 110 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 110 K C 1.791 178.389 176.600 -0.002 0.000 1.049 110 K CA 1.354 57.724 56.287 0.139 0.000 0.933 110 K CB -0.011 32.513 32.500 0.040 0.000 0.717 110 K HN -0.015 nan 8.250 nan 0.000 0.442 111 T N 1.341 115.825 114.554 -0.118 0.000 2.821 111 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 111 T C 1.587 176.088 174.700 -0.332 0.000 1.046 111 T CA 1.001 62.992 62.100 -0.182 0.000 1.139 111 T CB -0.048 68.722 68.868 -0.162 0.000 0.871 111 T HN 0.059 nan 8.240 nan 0.000 0.454 112 L N 1.009 121.934 121.223 -0.497 0.000 2.072 112 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 112 L C 2.769 179.248 176.870 -0.653 0.000 1.079 112 L CA 1.324 55.673 54.840 -0.818 0.000 0.752 112 L CB -1.170 40.399 42.059 -0.817 0.000 0.906 112 L HN 0.210 nan 8.230 nan 0.000 0.436 113 A N -0.758 121.912 122.820 -0.250 0.000 1.898 113 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 113 A C 2.011 179.553 177.584 -0.070 0.000 1.181 113 A CA 1.697 53.674 52.037 -0.100 0.000 0.620 113 A CB -0.600 18.449 19.000 0.081 0.000 0.819 113 A HN 0.366 nan 8.150 nan 0.000 0.442 114 D N -0.479 119.892 120.400 -0.048 0.000 2.104 114 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 114 D C 1.913 178.181 176.300 -0.053 0.000 0.994 114 D CA 1.753 55.737 54.000 -0.026 0.000 0.830 114 D CB -0.305 40.477 40.800 -0.031 0.000 0.959 114 D HN 0.600 nan 8.370 nan 0.000 0.452 115 E N 0.769 120.891 120.200 -0.130 0.000 2.077 115 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 115 E C 1.871 178.488 176.600 0.028 0.000 0.989 115 E CA 1.444 57.804 56.400 -0.067 0.000 0.800 115 E CB -0.343 29.291 29.700 -0.111 0.000 0.746 115 E HN 0.157 nan 8.360 nan 0.000 0.452 116 A N 0.893 123.684 122.820 -0.048 0.000 1.908 116 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 116 A C 2.439 180.068 177.584 0.074 0.000 1.181 116 A CA 2.201 54.309 52.037 0.118 0.000 0.627 116 A CB -1.107 17.935 19.000 0.070 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.445 117 A N -0.529 122.306 122.820 0.025 0.000 1.835 117 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 117 A C 2.216 179.822 177.584 0.037 0.000 1.199 117 A CA 1.666 53.720 52.037 0.027 0.000 0.615 117 A CB -0.665 18.352 19.000 0.029 0.000 0.838 117 A HN 0.485 nan 8.150 nan 0.000 0.444 118 R N -0.651 119.870 120.500 0.036 0.000 2.178 118 R HA -0.250 4.090 4.340 -0.000 0.000 0.257 118 R C 2.226 178.557 176.300 0.052 0.000 1.163 118 R CA 2.122 58.245 56.100 0.040 0.000 0.981 118 R CB -0.270 30.053 30.300 0.039 0.000 0.878 118 R HN 0.724 nan 8.270 nan 0.000 0.454 119 Q N -1.997 117.848 119.800 0.074 0.000 2.435 119 Q HA 0.017 4.357 4.340 -0.000 0.000 0.207 119 Q C 0.911 176.947 176.000 0.061 0.000 0.956 119 Q CA 0.722 56.574 55.803 0.081 0.000 0.917 119 Q CB 0.741 29.555 28.738 0.127 0.000 0.997 119 Q HN 0.653 nan 8.270 nan 0.000 0.497 120 G N -0.378 108.453 108.800 0.052 0.000 2.192 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 120 G C 0.020 174.944 174.900 0.041 0.000 0.999 120 G CA -0.184 44.941 45.100 0.040 0.000 0.659 120 G HN 0.149 nan 8.290 nan 0.000 0.503 121 V N 3.216 123.160 119.914 0.049 0.000 2.585 121 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 121 V C 0.432 176.532 176.094 0.011 0.000 1.035 121 V CA 0.240 62.563 62.300 0.038 0.000 1.084 121 V CB 1.424 33.274 31.823 0.046 0.000 0.953 121 V HN 0.508 nan 8.190 nan 0.000 0.483 122 D N 5.580 125.978 120.400 -0.003 0.000 2.359 122 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 122 D C -0.546 175.707 176.300 -0.078 0.000 1.118 122 D CA -0.284 53.701 54.000 -0.026 0.000 0.844 122 D CB 1.669 42.460 40.800 -0.015 0.000 1.059 122 D HN 0.210 nan 8.370 nan 0.000 0.493 123 V N 3.106 122.948 119.914 -0.121 0.000 2.439 123 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 123 V C 0.362 176.254 176.094 -0.336 0.000 1.039 123 V CA -0.685 61.439 62.300 -0.292 0.000 0.913 123 V CB 1.172 32.765 31.823 -0.383 0.000 0.983 123 V HN 0.628 nan 8.190 nan 0.000 0.460 124 E N 3.284 123.244 120.200 -0.400 0.000 2.187 124 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 124 E C -1.679 174.671 176.600 -0.417 0.000 0.896 124 E CA -0.551 55.680 56.400 -0.281 0.000 0.766 124 E CB 1.407 31.024 29.700 -0.138 0.000 1.142 124 E HN 0.610 nan 8.360 nan 0.000 0.408 125 Y N 1.800 122.035 120.300 -0.108 0.000 2.519 125 Y HA 0.206 4.756 4.550 -0.000 0.000 0.324 125 Y C 0.580 176.443 175.900 -0.061 0.000 1.214 125 Y CA -0.495 57.534 58.100 -0.118 0.000 1.260 125 Y CB 1.156 39.540 38.460 -0.127 0.000 1.311 125 Y HN 0.674 nan 8.280 nan 0.000 0.505 126 E N -0.747 119.540 120.200 0.146 0.000 2.494 126 E HA -0.182 4.168 4.350 -0.000 0.000 0.249 126 E C -1.348 175.274 176.600 0.037 0.000 1.184 126 E CA 0.275 56.725 56.400 0.084 0.000 0.727 126 E CB -1.187 28.559 29.700 0.077 0.000 1.281 126 E HN 0.159 nan 8.360 nan 0.000 0.405 127 V N 0.666 120.586 119.914 0.009 0.000 2.380 127 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 127 V C 0.522 176.604 176.094 -0.021 0.000 1.015 127 V CA -0.035 62.257 62.300 -0.014 0.000 0.834 127 V CB 1.771 33.572 31.823 -0.036 0.000 1.009 127 V HN 0.250 nan 8.190 nan 0.000 0.428 128 G N 4.036 112.830 108.800 -0.009 0.000 2.372 128 G HA2 0.554 4.514 3.960 -0.000 0.000 0.323 128 G HA3 0.554 4.514 3.960 -0.000 0.000 0.323 128 G C -0.501 174.389 174.900 -0.016 0.000 1.152 128 G CA -0.486 44.610 45.100 -0.007 0.000 0.906 128 G HN 0.504 nan 8.290 nan 0.000 0.460 129 V N 1.561 121.463 119.914 -0.019 0.000 2.763 129 V HA 0.220 4.340 4.120 -0.000 0.000 0.306 129 V C 1.366 177.445 176.094 -0.024 0.000 1.059 129 V CA 0.974 63.258 62.300 -0.027 0.000 1.138 129 V CB 1.426 33.231 31.823 -0.030 0.000 0.940 129 V HN 0.898 nan 8.190 nan 0.000 0.489 130 T N 1.839 116.373 114.554 -0.034 0.000 2.992 130 T HA 0.207 4.557 4.350 -0.000 0.000 0.255 130 T C -0.235 174.435 174.700 -0.050 0.000 0.938 130 T CA 0.419 62.498 62.100 -0.036 0.000 0.895 130 T CB 0.037 68.886 68.868 -0.031 0.000 1.221 130 T HN 0.845 nan 8.240 nan 0.000 0.512 131 D N -0.381 119.985 120.400 -0.056 0.000 2.706 131 D HA 0.485 5.125 4.640 -0.000 0.000 0.225 131 D C -1.694 174.562 176.300 -0.072 0.000 1.241 131 D CA -0.479 53.479 54.000 -0.070 0.000 0.784 131 D CB 1.556 42.315 40.800 -0.069 0.000 1.521 131 D HN 0.190 nan 8.370 nan 0.000 0.461 132 I N 1.989 122.524 120.570 -0.059 0.000 2.499 132 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 132 I C -0.802 175.281 176.117 -0.056 0.000 1.048 132 I CA -0.927 60.306 61.300 -0.113 0.000 1.062 132 I CB 1.972 39.895 38.000 -0.128 0.000 1.238 132 I HN 0.052 nan 8.210 nan 0.000 0.426 133 K N 5.296 125.612 120.400 -0.141 0.000 2.358 133 K HA 0.573 4.893 4.320 -0.000 0.000 0.260 133 K C -1.250 175.303 176.600 -0.079 0.000 0.956 133 K CA -0.279 55.997 56.287 -0.018 0.000 0.834 133 K CB 1.047 33.551 32.500 0.007 0.000 1.102 133 K HN 0.217 nan 8.250 nan 0.000 0.431 134 F N 3.018 123.044 119.950 0.126 0.000 2.408 134 F HA 0.415 4.942 4.527 -0.000 0.000 0.344 134 F C -0.138 175.767 175.800 0.175 0.000 1.112 134 F CA -0.584 57.469 58.000 0.089 0.000 1.096 134 F CB 0.801 39.791 39.000 -0.016 0.000 1.129 134 F HN 0.362 nan 8.300 nan 0.000 0.486 135 F N 3.524 123.593 119.950 0.199 0.000 2.691 135 F HA 0.564 5.091 4.527 -0.000 0.000 0.371 135 F C 0.356 176.237 175.800 0.134 0.000 1.159 135 F CA -0.204 57.876 58.000 0.132 0.000 1.174 135 F CB 0.231 39.280 39.000 0.082 0.000 1.419 135 F HN 0.691 nan 8.300 nan 0.000 0.514 136 G N 3.498 112.131 108.800 -0.278 0.000 2.536 136 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 136 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 136 G C 0.852 175.770 174.900 0.030 0.000 1.152 136 G CA 0.503 45.498 45.100 -0.176 0.000 0.970 136 G HN 1.188 nan 8.290 nan 0.000 0.549 137 T N -1.187 113.437 114.554 0.116 0.000 3.086 137 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 137 T C 0.373 175.254 174.700 0.301 0.000 1.074 137 T CA 1.051 63.273 62.100 0.204 0.000 0.988 137 T CB 0.177 69.226 68.868 0.302 0.000 0.988 137 T HN 0.525 nan 8.240 nan 0.000 0.530 138 D N 2.454 123.025 120.400 0.285 0.000 2.294 138 D HA 0.492 5.132 4.640 -0.000 0.000 0.250 138 D C -0.104 176.314 176.300 0.196 0.000 1.058 138 D CA -0.040 54.116 54.000 0.260 0.000 0.950 138 D CB 1.930 42.895 40.800 0.274 0.000 1.158 138 D HN 0.500 nan 8.370 nan 0.000 0.453 139 S N -0.841 114.892 115.700 0.056 0.000 2.569 139 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 139 S C -0.871 173.666 174.600 -0.105 0.000 1.111 139 S CA -0.853 57.260 58.200 -0.145 0.000 0.887 139 S CB 1.625 64.526 63.200 -0.499 0.000 1.095 139 S HN 0.142 nan 8.310 nan 0.000 0.476 140 V N 2.066 121.899 119.914 -0.136 0.000 2.357 140 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 140 V C -0.227 175.780 176.094 -0.145 0.000 1.018 140 V CA -0.371 61.866 62.300 -0.105 0.000 0.841 140 V CB 1.230 33.012 31.823 -0.069 0.000 0.991 140 V HN 1.032 nan 8.190 nan 0.000 0.437 141 T N 3.246 117.725 114.554 -0.125 0.000 2.794 141 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 141 T C 0.132 174.784 174.700 -0.078 0.000 0.987 141 T CA -0.318 61.711 62.100 -0.120 0.000 0.993 141 T CB 1.329 70.126 68.868 -0.118 0.000 0.939 141 T HN 0.650 nan 8.240 nan 0.000 0.449 142 T N 4.851 119.363 114.554 -0.070 0.000 2.749 142 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 142 T C 0.553 175.225 174.700 -0.046 0.000 0.970 142 T CA -0.654 61.414 62.100 -0.052 0.000 0.980 142 T CB 0.096 68.935 68.868 -0.048 0.000 0.924 142 T HN 0.542 nan 8.240 nan 0.000 0.456 143 I N 0.346 120.892 120.570 -0.040 0.000 2.947 143 I HA 0.812 4.982 4.170 -0.000 0.000 0.314 143 I C -0.250 175.852 176.117 -0.026 0.000 1.028 143 I CA -1.069 60.211 61.300 -0.034 0.000 1.077 143 I CB 1.945 39.923 38.000 -0.036 0.000 1.274 143 I HN 0.530 nan 8.210 nan 0.000 0.485 144 E N 1.993 122.181 120.200 -0.020 0.000 2.292 144 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 144 E C -1.686 174.909 176.600 -0.007 0.000 0.881 144 E CA -0.628 55.764 56.400 -0.014 0.000 0.754 144 E CB 2.125 31.817 29.700 -0.013 0.000 1.201 144 E HN 0.798 nan 8.360 nan 0.000 0.425 145 D N 3.072 123.469 120.400 -0.004 0.000 2.539 145 D HA 0.185 4.825 4.640 -0.000 0.000 0.276 145 D C 1.492 177.797 176.300 0.007 0.000 1.206 145 D CA -0.386 53.615 54.000 0.002 0.000 1.081 145 D CB 0.336 41.137 40.800 0.002 0.000 1.142 145 D HN 0.502 nan 8.370 nan 0.000 0.595 146 I N -0.933 119.644 120.570 0.012 0.000 2.248 146 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 146 I C 1.049 177.170 176.117 0.007 0.000 1.107 146 I CA 1.154 62.462 61.300 0.013 0.000 1.373 146 I CB -0.656 37.353 38.000 0.014 0.000 1.055 146 I HN 0.285 nan 8.210 nan 0.000 0.418 147 N N 0.624 119.327 118.700 0.004 0.000 2.230 147 N HA 0.132 4.872 4.740 -0.000 0.000 0.202 147 N C 1.311 176.821 175.510 -0.001 0.000 1.119 147 N CA 0.919 53.970 53.050 0.001 0.000 0.851 147 N CB 1.244 39.731 38.487 0.001 0.000 0.990 147 N HN 0.513 nan 8.380 nan 0.000 0.497 148 G N 1.101 109.900 108.800 -0.002 0.000 2.157 148 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 148 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 148 G C -0.194 174.702 174.900 -0.007 0.000 0.979 148 G CA -0.362 44.736 45.100 -0.005 0.000 0.650 148 G HN 0.340 nan 8.290 nan 0.000 0.529 149 N N 1.192 119.888 118.700 -0.006 0.000 2.452 149 N HA 0.429 5.169 4.740 -0.000 0.000 0.266 149 N C 0.356 175.859 175.510 -0.011 0.000 1.175 149 N CA 0.310 53.355 53.050 -0.009 0.000 0.945 149 N CB 0.601 39.084 38.487 -0.007 0.000 1.063 149 N HN 0.371 nan 8.380 nan 0.000 0.472 150 K N 2.471 122.862 120.400 -0.014 0.000 2.144 150 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 150 K C -0.016 176.572 176.600 -0.019 0.000 1.005 150 K CA -0.520 55.756 56.287 -0.018 0.000 0.932 150 K CB 1.076 33.563 32.500 -0.021 0.000 1.021 150 K HN 0.619 nan 8.250 nan 0.000 0.462 151 R N 0.496 120.983 120.500 -0.023 0.000 2.734 151 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 151 R C -1.170 175.112 176.300 -0.029 0.000 1.021 151 R CA -1.083 55.002 56.100 -0.023 0.000 0.893 151 R CB 1.361 31.649 30.300 -0.020 0.000 1.244 151 R HN 0.480 nan 8.270 nan 0.000 0.464 152 E N 1.125 121.307 120.200 -0.029 0.000 2.221 152 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 152 E C -0.675 175.905 176.600 -0.033 0.000 0.933 152 E CA -0.962 55.417 56.400 -0.036 0.000 0.809 152 E CB 2.490 32.168 29.700 -0.037 0.000 1.190 152 E HN 0.326 nan 8.360 nan 0.000 0.406 153 I N 1.560 122.106 120.570 -0.040 0.000 2.478 153 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 153 I C -0.583 175.513 176.117 -0.035 0.000 1.042 153 I CA -0.526 60.754 61.300 -0.033 0.000 1.067 153 I CB 2.049 40.028 38.000 -0.034 0.000 1.233 153 I HN 0.494 nan 8.210 nan 0.000 0.431 154 E N 5.435 125.626 120.200 -0.015 0.000 2.156 154 E HA 0.743 5.093 4.350 -0.000 0.000 0.279 154 E C -1.241 175.373 176.600 0.023 0.000 0.965 154 E CA -0.471 55.927 56.400 -0.003 0.000 0.789 154 E CB 1.773 31.477 29.700 0.006 0.000 1.098 154 E HN 0.736 nan 8.360 nan 0.000 0.397 155 A N 4.152 126.992 122.820 0.035 0.000 2.498 155 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 155 A C 0.206 177.875 177.584 0.141 0.000 1.075 155 A CA -0.648 51.437 52.037 0.080 0.000 0.714 155 A CB 1.499 20.535 19.000 0.060 0.000 1.299 155 A HN 0.830 nan 8.150 nan 0.000 0.407 156 R N -0.404 120.220 120.500 0.207 0.000 2.119 156 R HA 0.150 4.490 4.340 -0.000 0.000 0.222 156 R C -0.655 175.948 176.300 0.504 0.000 1.088 156 R CA 1.194 57.486 56.100 0.320 0.000 0.984 156 R CB 0.128 30.588 30.300 0.267 0.000 0.884 156 R HN 0.568 nan 8.270 nan 0.000 0.447 157 F N -0.095 119.976 119.950 0.201 0.000 2.608 157 F HA 0.439 4.966 4.527 -0.000 0.000 0.309 157 F C -1.228 174.627 175.800 0.091 0.000 1.103 157 F CA -1.080 57.006 58.000 0.144 0.000 0.954 157 F CB 1.509 40.602 39.000 0.155 0.000 1.267 157 F HN -0.287 nan 8.300 nan 0.000 0.444 158 I N 6.379 126.721 120.570 -0.381 0.000 2.354 158 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 158 I C -0.671 175.331 176.117 -0.193 0.000 0.989 158 I CA -0.590 60.598 61.300 -0.186 0.000 1.188 158 I CB 1.506 39.421 38.000 -0.142 0.000 1.342 158 I HN 0.391 nan 8.210 nan 0.000 0.457 159 I N 5.397 125.995 120.570 0.047 0.000 2.307 159 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 159 I C -0.181 175.972 176.117 0.061 0.000 1.021 159 I CA -0.412 60.948 61.300 0.101 0.000 1.224 159 I CB 1.068 39.176 38.000 0.181 0.000 1.376 159 I HN 0.485 nan 8.210 nan 0.000 0.470 160 D N 6.711 127.147 120.400 0.060 0.000 2.374 160 D HA 0.299 4.939 4.640 -0.000 0.000 0.240 160 D C 0.286 176.630 176.300 0.072 0.000 1.229 160 D CA 0.005 54.036 54.000 0.052 0.000 0.895 160 D CB 1.265 42.093 40.800 0.048 0.000 1.046 160 D HN 0.644 nan 8.370 nan 0.000 0.498 161 A N 2.777 125.633 122.820 0.060 0.000 2.676 161 A HA 0.124 4.444 4.320 -0.000 0.000 0.297 161 A C 1.344 178.959 177.584 0.051 0.000 1.132 161 A CA -0.238 51.839 52.037 0.065 0.000 0.972 161 A CB -0.197 18.848 19.000 0.075 0.000 1.197 161 A HN 0.414 nan 8.150 nan 0.000 0.524 162 S N -0.974 114.752 115.700 0.043 0.000 2.660 162 S HA 0.315 4.785 4.470 -0.000 0.000 0.228 162 S C 1.553 176.180 174.600 0.046 0.000 0.966 162 S CA 0.799 59.028 58.200 0.047 0.000 0.940 162 S CB -0.784 62.441 63.200 0.042 0.000 0.773 162 S HN 1.816 nan 8.310 nan 0.000 0.535 163 G N 1.993 110.799 108.800 0.009 0.000 2.690 163 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.334 163 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.334 163 G C 0.488 175.325 174.900 -0.106 0.000 1.250 163 G CA 0.919 45.968 45.100 -0.084 0.000 0.994 163 G HN 0.517 nan 8.290 nan 0.000 0.549 164 Y N 2.035 122.330 120.300 -0.009 0.000 2.403 164 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 164 Y C 3.059 178.973 175.900 0.023 0.000 1.143 164 Y CA 1.706 59.803 58.100 -0.005 0.000 1.257 164 Y CB -0.617 37.830 38.460 -0.021 0.000 0.984 164 Y HN 0.532 nan 8.280 nan 0.000 0.550 165 G N -0.175 108.714 108.800 0.149 0.000 2.443 165 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 165 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 165 G C 0.786 175.733 174.900 0.077 0.000 1.131 165 G CA 0.296 45.458 45.100 0.103 0.000 0.775 165 G HN 0.282 nan 8.290 nan 0.000 0.547 166 R N -0.676 119.862 120.500 0.064 0.000 3.405 166 R HA -0.169 4.171 4.340 -0.000 0.000 0.258 166 R C 1.465 177.795 176.300 0.050 0.000 1.030 166 R CA 0.550 56.682 56.100 0.055 0.000 0.691 166 R CB -2.566 27.773 30.300 0.065 0.000 1.093 166 R HN 0.328 nan 8.270 nan 0.000 0.448 167 V N 0.737 120.676 119.914 0.043 0.000 2.250 167 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 167 V C 2.544 178.671 176.094 0.056 0.000 1.065 167 V CA 2.756 65.078 62.300 0.037 0.000 1.039 167 V CB -0.292 31.546 31.823 0.024 0.000 0.647 167 V HN 0.464 nan 8.190 nan 0.000 0.446 168 I N -0.627 119.972 120.570 0.048 0.000 2.333 168 I HA -0.089 4.081 4.170 -0.000 0.000 0.246 168 I C -0.193 175.995 176.117 0.119 0.000 1.106 168 I CA 1.188 62.530 61.300 0.069 0.000 1.411 168 I CB -1.411 36.480 38.000 -0.182 0.000 1.082 168 I HN 0.378 nan 8.210 nan 0.000 0.420 169 P HA -0.103 nan 4.420 nan 0.000 0.216 169 P C 0.664 178.010 177.300 0.076 0.000 1.150 169 P CA 1.256 64.402 63.100 0.075 0.000 0.837 169 P CB 0.022 31.763 31.700 0.067 0.000 0.786 173 G N 1.664 110.510 108.800 0.078 0.000 2.323 173 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 173 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 173 G C 0.611 175.545 174.900 0.057 0.000 1.040 173 G CA 0.758 45.889 45.100 0.051 0.000 0.942 173 G HN 0.487 nan 8.290 nan 0.000 0.506 174 L N -1.013 120.250 121.223 0.067 0.000 2.607 174 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 174 L C 0.637 177.537 176.870 0.050 0.000 1.123 174 L CA -0.543 54.329 54.840 0.053 0.000 0.890 174 L CB -0.003 42.091 42.059 0.058 0.000 1.103 174 L HN 0.040 nan 8.230 nan 0.000 0.468 175 D N 2.622 123.053 120.400 0.050 0.000 2.458 175 D HA 0.089 4.729 4.640 -0.000 0.000 0.243 175 D C 0.032 176.357 176.300 0.042 0.000 1.146 175 D CA 0.719 54.750 54.000 0.051 0.000 0.877 175 D CB 0.980 41.811 40.800 0.052 0.000 1.176 175 D HN -0.004 nan 8.370 nan 0.000 0.461 176 K N 3.277 123.703 120.400 0.043 0.000 2.426 176 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 176 K C -2.799 173.821 176.600 0.033 0.000 0.936 176 K CA -2.071 54.235 56.287 0.031 0.000 0.801 176 K CB 1.759 34.274 32.500 0.025 0.000 1.139 176 K HN 0.022 nan 8.250 nan 0.000 0.424 177 P HA -0.046 nan 4.420 nan 0.000 0.267 177 P C -0.662 176.643 177.300 0.009 0.000 1.205 177 P CA -0.054 63.060 63.100 0.025 0.000 0.765 177 P CB 1.132 32.842 31.700 0.016 0.000 0.828 178 S N 2.422 118.133 115.700 0.019 0.000 2.593 178 S HA 0.275 4.745 4.470 -0.000 0.000 0.269 178 S C 1.790 176.352 174.600 -0.064 0.000 1.334 178 S CA 0.096 58.283 58.200 -0.022 0.000 1.015 178 S CB 0.146 63.370 63.200 0.040 0.000 0.912 178 S HN 0.547 nan 8.310 nan 0.000 0.541 179 G N 2.231 110.923 108.800 -0.180 0.000 2.598 179 G HA2 0.076 4.036 3.960 -0.000 0.000 0.215 179 G HA3 0.076 4.036 3.960 -0.000 0.000 0.215 179 G C 0.150 174.969 174.900 -0.135 0.000 1.131 179 G CA -0.061 44.931 45.100 -0.179 0.000 0.785 179 G HN 0.571 nan 8.290 nan 0.000 0.539 180 F N 2.041 121.984 119.950 -0.011 0.000 2.495 180 F HA 0.233 4.760 4.527 -0.000 0.000 0.365 180 F C 1.148 176.917 175.800 -0.052 0.000 1.090 180 F CA -1.856 56.124 58.000 -0.034 0.000 1.235 180 F CB 0.538 39.513 39.000 -0.041 0.000 1.119 180 F HN 0.287 nan 8.300 nan 0.000 0.562 181 E N 0.730 121.034 120.200 0.172 0.000 2.390 181 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 181 E C -0.053 176.542 176.600 -0.008 0.000 1.076 181 E CA -0.666 55.770 56.400 0.060 0.000 0.905 181 E CB 0.865 30.593 29.700 0.047 0.000 0.984 181 E HN 0.457 nan 8.360 nan 0.000 0.427 182 S N 1.321 117.002 115.700 -0.032 0.000 2.560 182 S HA 0.107 4.577 4.470 -0.000 0.000 0.284 182 S C -0.217 174.310 174.600 -0.121 0.000 1.327 182 S CA -0.207 57.932 58.200 -0.103 0.000 1.055 182 S CB 0.321 63.486 63.200 -0.059 0.000 0.868 182 S HN 0.526 nan 8.310 nan 0.000 0.506 183 R N 1.305 121.654 120.500 -0.252 0.000 2.930 183 R HA 0.658 4.998 4.340 -0.000 0.000 0.257 183 R C -0.689 175.568 176.300 -0.072 0.000 1.107 183 R CA -0.961 55.078 56.100 -0.102 0.000 0.999 183 R CB 1.449 31.750 30.300 0.003 0.000 1.209 183 R HN 0.729 nan 8.270 nan 0.000 0.486 184 R N -0.094 120.432 120.500 0.044 0.000 2.673 184 R HA 0.426 4.766 4.340 -0.000 0.000 0.281 184 R C -1.561 174.602 176.300 -0.228 0.000 0.991 184 R CA -0.357 55.643 56.100 -0.168 0.000 0.896 184 R CB 2.464 32.497 30.300 -0.444 0.000 1.201 184 R HN 0.577 nan 8.270 nan 0.000 0.457 185 T N 2.912 117.369 114.554 -0.161 0.000 2.907 185 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 185 T C -1.887 172.777 174.700 -0.060 0.000 1.043 185 T CA -0.582 61.537 62.100 0.032 0.000 1.003 185 T CB 1.245 70.346 68.868 0.387 0.000 1.084 185 T HN 0.381 nan 8.240 nan 0.000 0.483 186 L N 5.744 127.053 121.223 0.144 0.000 2.476 186 L HA 0.829 5.169 4.340 -0.000 0.000 0.269 186 L C -1.595 175.312 176.870 0.062 0.000 0.965 186 L CA -0.534 54.328 54.840 0.037 0.000 0.845 186 L CB 1.086 43.225 42.059 0.134 0.000 1.259 186 L HN 0.722 nan 8.230 nan 0.000 0.403 187 F N 1.714 121.641 119.950 -0.038 0.000 2.685 187 F HA 0.955 5.482 4.527 -0.000 0.000 0.315 187 F C -0.455 175.273 175.800 -0.120 0.000 1.126 187 F CA -0.406 57.531 58.000 -0.104 0.000 0.950 187 F CB 1.738 40.801 39.000 0.104 0.000 1.360 187 F HN 0.572 nan 8.300 nan 0.000 0.469 188 T N -1.735 112.847 114.554 0.046 0.000 2.658 188 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 188 T C -2.335 172.278 174.700 -0.145 0.000 1.544 188 T CA -0.725 61.084 62.100 -0.485 0.000 0.991 188 T CB 1.045 69.294 68.868 -1.032 0.000 1.774 188 T HN 0.889 nan 8.240 nan 0.000 0.479 189 H N 0.504 119.166 119.070 -0.680 0.000 2.481 189 H HA 0.599 5.155 4.556 -0.000 0.000 0.333 189 H C -0.578 174.555 175.328 -0.326 0.000 1.066 189 H CA -0.699 55.227 56.048 -0.203 0.000 1.209 189 H CB 1.259 31.137 29.762 0.193 0.000 1.445 189 H HN 0.309 nan 8.280 nan 0.000 0.488 190 I N 2.952 123.405 120.570 -0.194 0.000 2.377 190 I HA 0.108 4.278 4.170 -0.000 0.000 0.293 190 I C 0.187 176.355 176.117 0.084 0.000 0.987 190 I CA -0.651 60.582 61.300 -0.111 0.000 1.185 190 I CB 1.575 39.403 38.000 -0.288 0.000 1.341 190 I HN 0.376 nan 8.210 nan 0.000 0.455 191 K N 4.215 124.711 120.400 0.161 0.000 2.402 191 K HA -0.034 4.286 4.320 -0.000 0.000 0.285 191 K C -0.107 176.618 176.600 0.208 0.000 1.054 191 K CA 0.054 56.444 56.287 0.172 0.000 1.001 191 K CB 0.221 32.812 32.500 0.153 0.000 0.946 191 K HN 0.433 nan 8.250 nan 0.000 0.473 192 D N 4.663 125.187 120.400 0.207 0.000 3.057 192 D HA 0.031 4.671 4.640 -0.000 0.000 0.246 192 D C 0.834 177.215 176.300 0.135 0.000 1.238 192 D CA -0.164 53.986 54.000 0.249 0.000 0.949 192 D CB 0.131 41.084 40.800 0.256 0.000 1.086 192 D HN 0.344 nan 8.370 nan 0.000 0.487 193 V N 1.202 121.187 119.914 0.118 0.000 2.380 193 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 193 V C 2.525 178.638 176.094 0.032 0.000 1.063 193 V CA 2.559 64.902 62.300 0.071 0.000 1.055 193 V CB -0.834 31.029 31.823 0.067 0.000 0.657 193 V HN 0.597 nan 8.190 nan 0.000 0.455 194 K N 0.132 120.534 120.400 0.004 0.000 2.469 194 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 194 K C 0.891 177.438 176.600 -0.087 0.000 1.028 194 K CA -0.148 56.107 56.287 -0.053 0.000 1.170 194 K CB -0.505 31.939 32.500 -0.093 0.000 0.874 194 K HN 0.529 nan 8.250 nan 0.000 0.507 195 R N 1.786 122.260 120.500 -0.044 0.000 2.566 195 R HA 0.007 4.347 4.340 -0.000 0.000 0.273 195 R C -2.293 173.978 176.300 -0.049 0.000 0.981 195 R CA -0.824 55.250 56.100 -0.043 0.000 1.091 195 R CB 0.011 30.319 30.300 0.012 0.000 0.924 195 R HN 0.158 nan 8.270 nan 0.000 0.411 196 P HA 0.056 nan 4.420 nan 0.000 0.278 196 P C -0.504 176.782 177.300 -0.023 0.000 1.238 196 P CA -0.524 62.547 63.100 -0.048 0.000 0.794 196 P CB 0.802 32.467 31.700 -0.058 0.000 0.955 203 G N 1.027 109.818 108.800 -0.016 0.000 3.277 203 G HA2 0.262 4.222 3.960 -0.000 0.000 0.243 203 G HA3 0.262 4.222 3.960 -0.000 0.000 0.243 203 G C 0.338 175.204 174.900 -0.057 0.000 1.107 203 G CA 0.951 46.037 45.100 -0.023 0.000 0.771 203 G HN 0.683 nan 8.290 nan 0.000 0.544 204 N N 0.471 119.121 118.700 -0.084 0.000 2.839 204 N HA 0.285 5.025 4.740 -0.000 0.000 0.314 204 N C -0.260 175.210 175.510 -0.068 0.000 1.449 204 N CA -0.474 52.474 53.050 -0.169 0.000 1.050 204 N CB 0.484 38.776 38.487 -0.325 0.000 1.364 204 N HN -0.060 nan 8.380 nan 0.000 0.512 205 R N 0.123 120.603 120.500 -0.034 0.000 2.604 205 R HA 0.305 4.645 4.340 -0.000 0.000 0.261 205 R C -0.950 175.337 176.300 -0.023 0.000 1.080 205 R CA -0.565 55.520 56.100 -0.025 0.000 0.917 205 R CB 1.741 32.018 30.300 -0.038 0.000 1.252 205 R HN 0.317 nan 8.270 nan 0.000 0.456 206 I N 1.116 121.668 120.570 -0.029 0.000 2.662 206 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 206 I C -0.535 175.537 176.117 -0.076 0.000 1.046 206 I CA 0.262 61.539 61.300 -0.039 0.000 1.361 206 I CB 1.260 39.236 38.000 -0.040 0.000 1.429 206 I HN 0.448 nan 8.210 nan 0.000 0.558 207 T N 6.969 121.516 114.554 -0.012 0.000 2.809 207 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 207 T C -0.536 174.194 174.700 0.050 0.000 0.992 207 T CA -0.444 61.648 62.100 -0.014 0.000 0.957 207 T CB 1.312 70.235 68.868 0.091 0.000 0.942 207 T HN 0.675 nan 8.240 nan 0.000 0.439 208 A N 3.270 126.065 122.820 -0.042 0.000 2.271 208 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 208 A C -0.365 177.421 177.584 0.337 0.000 1.245 208 A CA -0.586 51.564 52.037 0.189 0.000 0.857 208 A CB 0.626 19.634 19.000 0.013 0.000 1.175 208 A HN 0.675 nan 8.150 nan 0.000 0.512 209 V N 3.895 124.031 119.914 0.369 0.000 2.357 209 V HA 0.216 4.336 4.120 -0.000 0.000 0.284 209 V C 0.002 176.313 176.094 0.361 0.000 1.018 209 V CA -0.545 61.912 62.300 0.262 0.000 0.841 209 V CB 1.530 33.441 31.823 0.147 0.000 0.991 209 V HN 0.617 nan 8.190 nan 0.000 0.437 210 V N 5.196 125.270 119.914 0.267 0.000 2.387 210 V HA 0.106 4.226 4.120 -0.000 0.000 0.260 210 V C 0.890 177.067 176.094 0.138 0.000 1.054 210 V CA 0.239 62.644 62.300 0.175 0.000 0.967 210 V CB 0.338 32.074 31.823 -0.144 0.000 1.036 210 V HN 1.001 nan 8.190 nan 0.000 0.481 211 H N 4.675 123.808 119.070 0.104 0.000 2.379 211 H HA 0.340 4.896 4.556 -0.000 0.000 0.308 211 H C 0.881 176.206 175.328 -0.005 0.000 1.047 211 H CA 1.025 57.109 56.048 0.059 0.000 1.371 211 H CB 0.561 30.377 29.762 0.089 0.000 1.449 211 H HN 0.387 nan 8.280 nan 0.000 0.564 212 K N -0.295 120.110 120.400 0.007 0.000 2.346 212 K HA 0.241 4.561 4.320 -0.000 0.000 0.238 212 K C -1.855 174.757 176.600 0.021 0.000 1.039 212 K CA -2.091 54.140 56.287 -0.093 0.000 0.861 212 K CB 0.807 33.185 32.500 -0.203 0.000 1.278 212 K HN -0.020 nan 8.250 nan 0.000 0.460 213 P HA -0.140 nan 4.420 nan 0.000 0.217 213 P C 0.014 177.371 177.300 0.096 0.000 1.151 213 P CA 1.651 64.776 63.100 0.042 0.000 0.849 213 P CB 0.359 32.072 31.700 0.022 0.000 0.787 214 K N -0.809 119.690 120.400 0.165 0.000 2.792 214 K HA 0.335 4.655 4.320 -0.000 0.000 0.207 214 K C -0.693 176.173 176.600 0.443 0.000 1.103 214 K CA -0.113 56.380 56.287 0.343 0.000 1.048 214 K CB 1.496 34.189 32.500 0.322 0.000 0.777 214 K HN -0.055 nan 8.250 nan 0.000 0.468 215 V N 2.188 122.320 119.914 0.364 0.000 2.638 215 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 215 V C -0.836 175.549 176.094 0.486 0.000 1.052 215 V CA -0.927 61.603 62.300 0.383 0.000 0.885 215 V CB 1.830 33.744 31.823 0.152 0.000 0.999 215 V HN 0.341 nan 8.190 nan 0.000 0.424 216 W N 4.419 125.912 121.300 0.323 0.000 3.047 216 W HA 0.899 5.559 4.660 -0.000 0.000 0.341 216 W C -2.172 174.348 176.519 0.003 0.000 1.225 216 W CA -1.394 56.102 57.345 0.251 0.000 1.150 216 W CB 1.536 31.301 29.460 0.508 0.000 1.470 216 W HN 0.453 nan 8.180 nan 0.000 0.578 217 I N 1.533 122.139 120.570 0.059 0.000 2.619 217 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 217 I C -1.061 175.121 176.117 0.108 0.000 1.100 217 I CA -0.680 60.395 61.300 -0.374 0.000 1.043 217 I CB 1.760 39.357 38.000 -0.671 0.000 1.239 217 I HN 0.471 nan 8.210 nan 0.000 0.420 218 W N 6.290 127.570 121.300 -0.032 0.000 2.496 218 W HA 0.806 5.466 4.660 -0.000 0.000 0.327 218 W C -1.690 174.818 176.519 -0.019 0.000 1.086 218 W CA -1.320 56.071 57.345 0.078 0.000 1.222 218 W CB 0.592 30.119 29.460 0.111 0.000 1.304 218 W HN 0.136 nan 8.180 nan 0.000 0.547 219 V N 6.345 126.417 119.914 0.264 0.000 2.349 219 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 219 V C -0.288 175.880 176.094 0.124 0.000 1.014 219 V CA -0.946 61.456 62.300 0.170 0.000 0.826 219 V CB 0.615 32.555 31.823 0.195 0.000 1.009 219 V HN 0.617 nan 8.190 nan 0.000 0.431 220 I N 7.371 127.961 120.570 0.033 0.000 2.411 220 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 220 I C -2.512 173.344 176.117 -0.434 0.000 1.012 220 I CA -1.983 59.211 61.300 -0.177 0.000 1.119 220 I CB 2.928 40.782 38.000 -0.244 0.000 1.261 220 I HN 0.381 nan 8.210 nan 0.000 0.448 221 P HA 0.252 nan 4.420 nan 0.000 0.287 221 P C -0.963 176.201 177.300 -0.227 0.000 1.294 221 P CA -0.119 62.842 63.100 -0.231 0.000 0.776 221 P CB 0.453 32.120 31.700 -0.055 0.000 0.889 222 F N 0.941 120.919 119.950 0.047 0.000 2.378 222 F HA 0.198 4.725 4.527 -0.000 0.000 0.325 222 F C 2.049 177.910 175.800 0.102 0.000 1.097 222 F CA -0.636 57.411 58.000 0.079 0.000 1.079 222 F CB 0.401 39.438 39.000 0.062 0.000 1.240 222 F HN 0.286 nan 8.300 nan 0.000 0.519 223 S N -0.296 115.612 115.700 0.347 0.000 2.607 223 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 223 S C 0.921 175.632 174.600 0.185 0.000 0.969 223 S CA 0.475 58.809 58.200 0.223 0.000 0.927 223 S CB -0.893 62.432 63.200 0.208 0.000 0.772 223 S HN 0.704 nan 8.310 nan 0.000 0.533 224 N N 1.027 119.861 118.700 0.224 0.000 2.383 224 N HA 0.244 4.984 4.740 -0.000 0.000 0.192 224 N C 1.249 176.857 175.510 0.164 0.000 1.141 224 N CA 0.585 53.736 53.050 0.167 0.000 0.851 224 N CB -0.363 38.218 38.487 0.155 0.000 0.976 224 N HN 0.534 nan 8.380 nan 0.000 0.465 225 G N -0.497 108.406 108.800 0.172 0.000 2.241 225 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 225 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 225 G C -0.277 174.725 174.900 0.170 0.000 0.998 225 G CA 0.071 45.259 45.100 0.147 0.000 0.621 225 G HN 0.581 nan 8.290 nan 0.000 0.519 226 N N -0.071 118.766 118.700 0.228 0.000 2.476 226 N HA 0.669 5.409 4.740 -0.000 0.000 0.276 226 N C -0.773 174.830 175.510 0.155 0.000 1.204 226 N CA -0.023 53.166 53.050 0.232 0.000 0.974 226 N CB 1.295 39.973 38.487 0.318 0.000 1.204 226 N HN 0.096 nan 8.380 nan 0.000 0.543 227 T N -0.147 114.407 114.554 0.001 0.000 2.991 227 T HA 0.208 4.558 4.350 -0.000 0.000 0.303 227 T C -0.708 173.789 174.700 -0.338 0.000 1.015 227 T CA -0.622 61.323 62.100 -0.259 0.000 1.007 227 T CB 1.395 70.230 68.868 -0.056 0.000 1.034 227 T HN 0.388 nan 8.240 nan 0.000 0.446 228 S N 2.515 117.901 115.700 -0.524 0.000 2.531 228 S HA 0.506 4.976 4.470 -0.000 0.000 0.279 228 S C -0.229 174.388 174.600 0.028 0.000 1.305 228 S CA -0.381 57.769 58.200 -0.084 0.000 1.058 228 S CB 0.012 63.287 63.200 0.125 0.000 0.899 228 S HN 0.497 nan 8.310 nan 0.000 0.493 229 V N 4.290 124.128 119.914 -0.126 0.000 2.588 229 V HA 0.797 4.917 4.120 -0.000 0.000 0.304 229 V C 0.554 176.157 176.094 -0.818 0.000 1.042 229 V CA -0.474 61.534 62.300 -0.488 0.000 0.877 229 V CB 1.701 33.158 31.823 -0.610 0.000 0.996 229 V HN 1.005 nan 8.190 nan 0.000 0.425 230 G N 2.905 110.634 108.800 -1.785 0.000 2.687 230 G HA2 0.687 4.647 3.960 -0.000 0.000 0.301 230 G HA3 0.687 4.647 3.960 -0.000 0.000 0.301 230 G C -1.567 172.602 174.900 -1.218 0.000 1.416 230 G CA -0.442 43.452 45.100 -2.010 0.000 1.005 230 G HN 0.342 nan 8.290 nan 0.000 0.509 231 F N 1.308 120.901 119.950 -0.594 0.000 2.408 231 F HA 0.600 5.127 4.527 -0.000 0.000 0.344 231 F C 0.329 176.118 175.800 -0.020 0.000 1.112 231 F CA -0.311 57.513 58.000 -0.294 0.000 1.096 231 F CB 2.293 41.186 39.000 -0.179 0.000 1.129 231 F HN 0.204 nan 8.300 nan 0.000 0.486 232 V N 2.642 122.512 119.914 -0.073 0.000 2.686 232 V HA 0.937 5.057 4.120 -0.000 0.000 0.306 232 V C 0.005 176.281 176.094 0.302 0.000 1.065 232 V CA -0.302 62.025 62.300 0.045 0.000 0.894 232 V CB 1.146 32.672 31.823 -0.494 0.000 1.004 232 V HN 1.037 nan 8.190 nan 0.000 0.424 233 G N 3.360 112.524 108.800 0.607 0.000 2.403 233 G HA2 0.122 4.082 3.960 -0.000 0.000 0.223 233 G HA3 0.122 4.082 3.960 -0.000 0.000 0.223 233 G C -0.863 174.349 174.900 0.520 0.000 1.287 233 G CA -0.883 44.568 45.100 0.585 0.000 0.982 233 G HN 0.599 nan 8.290 nan 0.000 0.471 234 E N 2.223 122.687 120.200 0.440 0.000 2.729 234 E HA 0.077 4.427 4.350 -0.000 0.000 0.246 234 E C -1.293 175.592 176.600 0.474 0.000 0.984 234 E CA -0.594 56.023 56.400 0.360 0.000 0.951 234 E CB 1.340 31.224 29.700 0.306 0.000 0.914 234 E HN 0.131 nan 8.360 nan 0.000 0.509 235 P HA -0.258 nan 4.420 nan 0.000 0.216 235 P C 1.393 178.880 177.300 0.313 0.000 1.153 235 P CA 1.478 64.747 63.100 0.281 0.000 0.858 235 P CB 0.065 31.841 31.700 0.128 0.000 0.789 236 S N -1.681 114.172 115.700 0.256 0.000 2.400 236 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 236 S C 2.133 176.892 174.600 0.265 0.000 1.025 236 S CA 0.889 59.218 58.200 0.216 0.000 0.993 236 S CB -1.706 61.597 63.200 0.172 0.000 0.808 236 S HN 0.057 nan 8.310 nan 0.000 0.478 237 Y N 1.682 122.105 120.300 0.205 0.000 2.200 237 Y HA 0.048 4.598 4.550 -0.000 0.000 0.290 237 Y C 1.762 177.757 175.900 0.158 0.000 1.137 237 Y CA 0.757 58.950 58.100 0.154 0.000 1.163 237 Y CB -0.774 37.753 38.460 0.112 0.000 0.988 237 Y HN 0.241 nan 8.280 nan 0.000 0.518 238 F N 0.632 120.617 119.950 0.058 0.000 2.126 238 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 238 F C 2.114 177.904 175.800 -0.018 0.000 1.096 238 F CA 1.914 59.880 58.000 -0.057 0.000 1.255 238 F CB -0.516 38.484 39.000 -0.001 0.000 0.997 238 F HN 0.022 nan 8.300 nan 0.000 0.479 239 D N -0.050 120.469 120.400 0.198 0.000 2.392 239 D HA -0.103 4.537 4.640 -0.000 0.000 0.228 239 D C 1.740 178.063 176.300 0.039 0.000 1.003 239 D CA 0.650 54.715 54.000 0.109 0.000 0.917 239 D CB -0.273 40.587 40.800 0.099 0.000 0.890 239 D HN 0.449 nan 8.370 nan 0.000 0.532 240 E N -1.015 119.176 120.200 -0.016 0.000 2.371 240 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 240 E C -0.058 176.367 176.600 -0.293 0.000 1.012 240 E CA 0.158 56.466 56.400 -0.154 0.000 0.860 240 E CB 0.394 29.951 29.700 -0.238 0.000 0.811 240 E HN 0.338 nan 8.360 nan 0.000 0.502 241 Y N -0.482 119.692 120.300 -0.209 0.000 2.403 241 Y HA 0.325 4.875 4.550 -0.000 0.000 0.323 241 Y C 0.504 176.347 175.900 -0.096 0.000 1.226 241 Y CA -0.471 57.527 58.100 -0.169 0.000 1.235 241 Y CB 1.896 40.218 38.460 -0.228 0.000 1.248 241 Y HN -0.306 nan 8.280 nan 0.000 0.489 242 T N 0.194 114.789 114.554 0.067 0.000 2.909 242 T HA 0.675 5.025 4.350 -0.000 0.000 0.299 242 T C -0.124 174.589 174.700 0.022 0.000 1.073 242 T CA 0.324 62.438 62.100 0.023 0.000 0.999 242 T CB 1.168 70.028 68.868 -0.014 0.000 1.098 242 T HN 1.180 nan 8.240 nan 0.000 0.477 243 G N 2.005 110.810 108.800 0.009 0.000 2.395 243 G HA2 0.020 3.980 3.960 -0.000 0.000 0.201 243 G HA3 0.020 3.980 3.960 -0.000 0.000 0.201 243 G C -0.252 174.644 174.900 -0.006 0.000 1.206 243 G CA -0.057 45.042 45.100 -0.001 0.000 1.210 243 G HN 0.950 nan 8.290 nan 0.000 0.557 244 T N 2.702 117.248 114.554 -0.013 0.000 2.907 244 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 244 T C -0.999 173.688 174.700 -0.022 0.000 1.004 244 T CA -0.625 61.463 62.100 -0.020 0.000 1.063 244 T CB 1.739 70.592 68.868 -0.026 0.000 0.992 244 T HN 0.220 nan 8.240 nan 0.000 0.483 245 P HA -0.183 nan 4.420 nan 0.000 0.217 245 P C 1.260 178.553 177.300 -0.013 0.000 1.158 245 P CA 1.225 64.307 63.100 -0.031 0.000 0.887 245 P CB 0.217 31.892 31.700 -0.040 0.000 0.792 246 E N -0.204 119.994 120.200 -0.004 0.000 2.072 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 246 E C 1.845 178.422 176.600 -0.038 0.000 0.985 246 E CA 1.086 57.490 56.400 0.007 0.000 0.801 246 E CB -0.261 29.398 29.700 -0.068 0.000 0.750 246 E HN 0.282 nan 8.360 nan 0.000 0.452 247 E N 0.518 120.689 120.200 -0.047 0.000 2.051 247 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 247 E C 1.026 177.610 176.600 -0.027 0.000 0.991 247 E CA 0.562 56.937 56.400 -0.042 0.000 0.799 247 E CB -0.039 29.645 29.700 -0.028 0.000 0.748 247 E HN 0.176 nan 8.360 nan 0.000 0.449 254 A N 0.684 123.597 122.820 0.155 0.000 2.015 254 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 254 A C 1.413 179.113 177.584 0.193 0.000 1.163 254 A CA 1.782 53.910 52.037 0.152 0.000 0.646 254 A CB -0.504 18.567 19.000 0.118 0.000 0.806 254 A HN 0.417 nan 8.150 nan 0.000 0.448 255 N N 0.232 119.088 118.700 0.260 0.000 2.375 255 N HA 0.168 4.908 4.740 -0.000 0.000 0.220 255 N C -0.626 175.168 175.510 0.473 0.000 1.170 255 N CA 0.287 53.544 53.050 0.345 0.000 0.833 255 N CB 0.136 38.900 38.487 0.462 0.000 1.069 255 N HN 0.481 nan 8.380 nan 0.000 0.479 256 E N -1.818 118.611 120.200 0.383 0.000 2.334 256 E HA 0.381 4.731 4.350 -0.000 0.000 0.280 256 E C 0.697 177.447 176.600 0.249 0.000 0.899 256 E CA -0.539 56.101 56.400 0.399 0.000 0.813 256 E CB 0.378 30.387 29.700 0.514 0.000 1.318 256 E HN 0.014 nan 8.360 nan 0.000 0.399 257 G N 2.242 111.156 108.800 0.190 0.000 2.598 257 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 257 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 257 G C 1.077 176.059 174.900 0.138 0.000 1.131 257 G CA 0.808 45.988 45.100 0.133 0.000 0.785 257 G HN 0.658 nan 8.290 nan 0.000 0.539 258 H N 0.907 120.025 119.070 0.080 0.000 2.395 258 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 258 H C 2.258 177.607 175.328 0.034 0.000 1.070 258 H CA 1.656 57.736 56.048 0.054 0.000 1.356 258 H CB 0.087 29.890 29.762 0.069 0.000 1.401 258 H HN 0.469 nan 8.280 nan 0.000 0.524 259 I N -3.630 116.983 120.570 0.071 0.000 4.187 259 I HA 0.451 4.621 4.170 -0.000 0.000 0.326 259 I C 2.231 178.372 176.117 0.039 0.000 1.302 259 I CA 0.473 61.785 61.300 0.020 0.000 1.196 259 I CB 0.064 38.230 38.000 0.275 0.000 1.095 259 I HN 0.137 nan 8.210 nan 0.000 0.411 260 A N 2.011 124.887 122.820 0.093 0.000 1.884 260 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 260 A C 2.293 179.906 177.584 0.048 0.000 1.197 260 A CA 2.642 54.744 52.037 0.108 0.000 0.637 260 A CB -0.688 18.380 19.000 0.112 0.000 0.827 260 A HN 0.547 nan 8.150 nan 0.000 0.450 261 E N -0.420 119.771 120.200 -0.015 0.000 2.285 261 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 261 E C 1.996 178.534 176.600 -0.104 0.000 0.997 261 E CA 0.991 57.367 56.400 -0.040 0.000 0.845 261 E CB -0.219 29.455 29.700 -0.042 0.000 0.782 261 E HN 0.598 nan 8.360 nan 0.000 0.491 262 R N -1.006 119.358 120.500 -0.226 0.000 2.062 262 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 262 R C 0.842 176.914 176.300 -0.379 0.000 1.136 262 R CA 1.567 57.392 56.100 -0.458 0.000 0.948 262 R CB -0.192 29.574 30.300 -0.891 0.000 0.845 262 R HN 0.193 nan 8.270 nan 0.000 0.430 263 F N 0.886 120.859 119.950 0.039 0.000 2.653 263 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 263 F C 0.248 176.105 175.800 0.095 0.000 1.092 263 F CA -0.394 57.654 58.000 0.080 0.000 1.279 263 F CB 0.095 39.152 39.000 0.095 0.000 1.044 263 F HN -0.106 nan 8.300 nan 0.000 0.564 264 K N 0.803 121.308 120.400 0.174 0.000 2.402 264 K HA 0.109 4.429 4.320 -0.000 0.000 0.285 264 K C 0.795 177.443 176.600 0.079 0.000 1.054 264 K CA 0.779 57.133 56.287 0.111 0.000 1.001 264 K CB 0.220 32.758 32.500 0.063 0.000 0.946 264 K HN 0.193 nan 8.250 nan 0.000 0.473 265 S N 1.357 117.085 115.700 0.048 0.000 2.857 265 S HA -0.102 4.368 4.470 -0.000 0.000 0.268 265 S C -0.438 174.184 174.600 0.038 0.000 1.297 265 S CA 1.199 59.404 58.200 0.009 0.000 1.280 265 S CB -0.843 62.361 63.200 0.008 0.000 1.562 265 S HN 0.826 nan 8.310 nan 0.000 0.661 266 E N 1.776 122.051 120.200 0.125 0.000 2.373 266 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 266 E C 0.486 177.197 176.600 0.185 0.000 1.073 266 E CA -0.222 56.286 56.400 0.180 0.000 0.894 266 E CB 0.425 30.307 29.700 0.303 0.000 1.008 266 E HN 0.555 nan 8.360 nan 0.000 0.420 267 E N 1.759 122.062 120.200 0.172 0.000 2.373 267 E HA 0.082 4.432 4.350 -0.000 0.000 0.267 267 E C -0.851 175.974 176.600 0.375 0.000 1.032 267 E CA -0.334 56.164 56.400 0.163 0.000 0.889 267 E CB 0.428 30.195 29.700 0.111 0.000 0.984 267 E HN 0.114 nan 8.360 nan 0.000 0.425 268 F N 4.569 124.491 119.950 -0.047 0.000 2.410 268 F HA 0.140 4.667 4.527 -0.000 0.000 0.349 268 F C 1.077 176.820 175.800 -0.096 0.000 1.117 268 F CA -1.069 56.859 58.000 -0.120 0.000 1.104 268 F CB 1.067 39.961 39.000 -0.178 0.000 1.122 268 F HN 0.515 nan 8.300 nan 0.000 0.483 269 L N 3.337 124.590 121.223 0.050 0.000 2.275 269 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 269 L C 0.059 177.034 176.870 0.175 0.000 1.119 269 L CA 1.289 56.203 54.840 0.123 0.000 0.790 269 L CB -1.125 41.072 42.059 0.230 0.000 0.919 269 L HN 0.552 nan 8.230 nan 0.000 0.443 270 F N -2.882 117.076 119.950 0.013 0.000 2.678 270 F HA 0.450 4.977 4.527 -0.000 0.000 0.308 270 F C 0.118 175.904 175.800 -0.023 0.000 1.118 270 F CA -1.721 56.247 58.000 -0.053 0.000 0.959 270 F CB 0.673 39.564 39.000 -0.181 0.000 1.305 270 F HN -0.193 nan 8.300 nan 0.000 0.443 271 E N 2.826 123.105 120.200 0.132 0.000 2.568 271 E HA 0.103 4.453 4.350 -0.000 0.000 0.262 271 E C -2.323 174.282 176.600 0.008 0.000 0.961 271 E CA -1.300 55.137 56.400 0.061 0.000 0.945 271 E CB 0.462 30.185 29.700 0.038 0.000 0.924 271 E HN 0.343 nan 8.360 nan 0.000 0.467 272 P HA -0.023 nan 4.420 nan 0.000 0.265 272 P C -0.971 176.188 177.300 -0.235 0.000 1.193 272 P CA 0.671 63.648 63.100 -0.205 0.000 0.765 272 P CB 0.525 32.142 31.700 -0.137 0.000 0.823 273 R N 1.423 121.637 120.500 -0.477 0.000 2.720 273 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 273 R C -0.210 175.707 176.300 -0.639 0.000 0.991 273 R CA -0.652 55.122 56.100 -0.544 0.000 1.010 273 R CB 1.269 31.232 30.300 -0.563 0.000 1.141 273 R HN 0.305 nan 8.270 nan 0.000 0.494 274 T N 1.965 116.325 114.554 -0.325 0.000 2.841 274 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 274 T C -0.499 174.186 174.700 -0.025 0.000 1.000 274 T CA -0.512 61.481 62.100 -0.179 0.000 0.977 274 T CB 0.970 69.749 68.868 -0.148 0.000 0.979 274 T HN 0.316 nan 8.240 nan 0.000 0.446 275 I N 2.652 123.283 120.570 0.102 0.000 2.478 275 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 275 I C -0.219 176.023 176.117 0.208 0.000 1.042 275 I CA -0.649 60.766 61.300 0.191 0.000 1.067 275 I CB 2.147 40.333 38.000 0.309 0.000 1.233 275 I HN 0.524 nan 8.210 nan 0.000 0.431 276 E N 3.877 124.158 120.200 0.135 0.000 2.288 276 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 276 E C 0.274 176.902 176.600 0.046 0.000 0.885 276 E CA -0.517 55.919 56.400 0.060 0.000 0.767 276 E CB 2.026 31.717 29.700 -0.015 0.000 1.220 276 E HN 0.797 nan 8.360 nan 0.000 0.427 277 G N 2.887 111.629 108.800 -0.098 0.000 2.295 277 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 277 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 277 G C 0.073 174.987 174.900 0.024 0.000 1.055 277 G CA 0.973 46.020 45.100 -0.087 0.000 0.922 277 G HN 0.575 nan 8.290 nan 0.000 0.503 278 Y N -2.095 118.339 120.300 0.222 0.000 2.517 278 Y HA 0.670 5.220 4.550 -0.000 0.000 0.281 278 Y C 1.628 177.792 175.900 0.441 0.000 1.125 278 Y CA -0.608 57.694 58.100 0.337 0.000 1.283 278 Y CB -0.547 38.163 38.460 0.417 0.000 1.042 278 Y HN 0.837 nan 8.280 nan 0.000 0.547 279 A N 1.625 124.669 122.820 0.374 0.000 2.462 279 A HA 0.510 4.830 4.320 -0.000 0.000 0.243 279 A C -0.598 177.149 177.584 0.271 0.000 1.076 279 A CA 0.002 52.263 52.037 0.374 0.000 0.773 279 A CB -0.177 18.986 19.000 0.272 0.000 1.010 279 A HN 0.539 nan 8.150 nan 0.000 0.493 280 I N 0.562 121.287 120.570 0.259 0.000 2.746 280 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 280 I C -0.396 175.806 176.117 0.141 0.000 1.600 280 I CA 0.417 61.824 61.300 0.178 0.000 1.019 280 I CB 1.690 39.805 38.000 0.191 0.000 1.426 280 I HN 0.724 nan 8.210 nan 0.000 0.460 281 S N 3.960 119.714 115.700 0.089 0.000 2.841 281 S HA 1.012 5.482 4.470 -0.000 0.000 0.318 281 S C -1.235 173.403 174.600 0.062 0.000 1.127 281 S CA 0.003 58.242 58.200 0.064 0.000 0.883 281 S CB 1.664 64.880 63.200 0.027 0.000 1.271 281 S HN 1.191 nan 8.310 nan 0.000 0.567 282 A N 0.635 123.489 122.820 0.056 0.000 2.422 282 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 282 A C 0.739 178.351 177.584 0.047 0.000 1.041 282 A CA 0.027 52.101 52.037 0.060 0.000 0.708 282 A CB 1.251 20.300 19.000 0.082 0.000 1.257 282 A HN 1.062 nan 8.150 nan 0.000 0.414 283 S N 1.399 117.121 115.700 0.036 0.000 2.368 283 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 283 S C 0.731 175.338 174.600 0.011 0.000 1.029 283 S CA 1.459 59.670 58.200 0.019 0.000 0.988 283 S CB -0.488 62.718 63.200 0.010 0.000 0.838 283 S HN 0.956 nan 8.310 nan 0.000 0.462 284 K N -0.850 119.556 120.400 0.011 0.000 2.508 284 K HA 0.542 4.862 4.320 -0.000 0.000 0.260 284 K C -0.840 175.787 176.600 0.044 0.000 0.949 284 K CA -1.000 55.278 56.287 -0.015 0.000 0.834 284 K CB 1.187 33.595 32.500 -0.153 0.000 1.365 284 K HN -0.064 nan 8.250 nan 0.000 0.437 285 L N 0.814 122.104 121.223 0.113 0.000 2.640 285 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 285 L C -0.410 176.555 176.870 0.159 0.000 1.123 285 L CA 0.271 55.260 54.840 0.249 0.000 0.900 285 L CB -1.322 41.011 42.059 0.458 0.000 1.146 285 L HN 0.774 nan 8.230 nan 0.000 0.484 286 Y N -3.120 116.986 120.300 -0.323 0.000 2.677 286 Y HA 0.756 5.306 4.550 -0.000 0.000 0.334 286 Y C -0.281 174.871 175.900 -1.246 0.000 1.196 286 Y CA -1.286 56.246 58.100 -0.947 0.000 1.059 286 Y CB 0.726 38.601 38.460 -0.975 0.000 1.315 286 Y HN -0.157 nan 8.280 nan 0.000 0.455 287 G N 0.055 107.523 108.800 -2.220 0.000 2.682 287 G HA2 0.377 4.337 3.960 -0.000 0.000 0.303 287 G HA3 0.377 4.337 3.960 -0.000 0.000 0.303 287 G C -1.901 172.342 174.900 -1.095 0.000 1.341 287 G CA -1.095 43.088 45.100 -1.527 0.000 0.784 287 G HN 0.581 nan 8.290 nan 0.000 0.497 288 D N 0.312 120.334 120.400 -0.631 0.000 2.451 288 D HA 0.399 5.039 4.640 -0.000 0.000 0.254 288 D C 1.380 177.442 176.300 -0.398 0.000 1.204 288 D CA 1.963 55.717 54.000 -0.411 0.000 0.896 288 D CB 0.678 41.320 40.800 -0.263 0.000 1.136 288 D HN 1.363 nan 8.370 nan 0.000 0.499 289 G N 1.963 110.548 108.800 -0.358 0.000 2.176 289 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 289 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 289 G C 0.125 174.604 174.900 -0.702 0.000 0.979 289 G CA 0.408 45.355 45.100 -0.254 0.000 0.641 289 G HN 0.628 nan 8.290 nan 0.000 0.530 290 F N -2.119 117.146 119.950 -1.141 0.000 2.703 290 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 290 F C -1.116 174.223 175.800 -0.768 0.000 1.126 290 F CA -1.282 56.038 58.000 -1.134 0.000 0.959 290 F CB 1.291 39.964 39.000 -0.546 0.000 1.297 290 F HN 0.562 nan 8.300 nan 0.000 0.441 291 V N 4.082 123.731 119.914 -0.442 0.000 2.823 291 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 291 V C -1.165 174.934 176.094 0.009 0.000 1.072 291 V CA -1.042 61.056 62.300 -0.336 0.000 0.937 291 V CB 2.197 33.765 31.823 -0.426 0.000 1.013 291 V HN 0.884 nan 8.190 nan 0.000 0.430 292 L N 5.475 126.748 121.223 0.083 0.000 2.322 292 L HA 0.772 5.112 4.340 -0.000 0.000 0.279 292 L C 0.419 177.445 176.870 0.260 0.000 1.036 292 L CA -0.283 54.666 54.840 0.182 0.000 0.807 292 L CB 1.785 43.970 42.059 0.210 0.000 1.226 292 L HN 0.877 nan 8.230 nan 0.000 0.433 293 T N -1.566 113.122 114.554 0.222 0.000 2.742 293 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 293 T C 0.673 175.475 174.700 0.170 0.000 1.025 293 T CA -0.111 62.145 62.100 0.261 0.000 1.020 293 T CB 1.294 70.292 68.868 0.217 0.000 1.317 293 T HN 0.877 nan 8.240 nan 0.000 0.538 294 G N 1.437 110.327 108.800 0.149 0.000 2.596 294 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.421 294 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.421 294 G C 0.731 175.645 174.900 0.023 0.000 1.364 294 G CA 1.049 46.198 45.100 0.083 0.000 0.954 294 G HN 0.904 nan 8.290 nan 0.000 0.524 295 N N 1.098 119.737 118.700 -0.102 0.000 2.571 295 N HA 0.255 4.995 4.740 -0.000 0.000 0.189 295 N C 2.094 177.544 175.510 -0.099 0.000 1.154 295 N CA 1.324 54.244 53.050 -0.217 0.000 0.907 295 N CB -0.238 37.843 38.487 -0.677 0.000 0.977 295 N HN 0.759 nan 8.380 nan 0.000 0.449 296 A N -1.353 121.457 122.820 -0.016 0.000 2.235 296 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 296 A C 1.901 179.532 177.584 0.078 0.000 1.172 296 A CA 0.863 52.923 52.037 0.039 0.000 0.786 296 A CB -0.125 18.910 19.000 0.058 0.000 0.804 296 A HN 0.174 nan 8.150 nan 0.000 0.479 297 T N -0.990 113.615 114.554 0.085 0.000 3.412 297 T HA 0.227 4.577 4.350 -0.000 0.000 0.193 297 T C 0.279 175.033 174.700 0.091 0.000 0.810 297 T CA 0.318 62.486 62.100 0.113 0.000 1.910 297 T CB 0.098 69.050 68.868 0.140 0.000 1.974 297 T HN 0.516 nan 8.240 nan 0.000 0.443 298 E N -0.246 119.999 120.200 0.075 0.000 2.292 298 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 298 E C -1.986 174.699 176.600 0.143 0.000 0.881 298 E CA -0.614 55.837 56.400 0.085 0.000 0.754 298 E CB 1.378 31.093 29.700 0.025 0.000 1.201 298 E HN 0.187 nan 8.360 nan 0.000 0.425 299 F N 5.089 125.057 119.950 0.030 0.000 2.458 299 F HA 0.405 4.932 4.527 0.000 0.000 0.336 299 F C -0.334 175.572 175.800 0.176 0.000 1.114 299 F CA -0.754 57.283 58.000 0.063 0.000 0.987 299 F CB 0.954 40.001 39.000 0.079 0.000 1.130 299 F HN 0.561 nan 8.300 nan 0.000 0.458 300 L N 1.942 122.834 121.223 -0.552 0.000 2.129 300 L HA 0.298 4.638 4.340 -0.000 0.000 0.200 300 L C -0.335 176.250 176.870 -0.475 0.000 1.159 300 L CA 0.450 55.150 54.840 -0.234 0.000 0.795 300 L CB -0.069 41.951 42.059 -0.066 0.000 0.951 300 L HN 0.597 nan 8.230 nan 0.000 0.463 301 D N -3.209 116.747 120.400 -0.739 0.000 2.653 301 D HA 0.203 4.843 4.640 -0.000 0.000 0.258 301 D C -2.226 173.924 176.300 -0.250 0.000 1.252 301 D CA -0.928 52.866 54.000 -0.343 0.000 0.777 301 D CB 1.858 42.615 40.800 -0.073 0.000 1.339 301 D HN -0.241 nan 8.370 nan 0.000 0.422 302 P HA 0.109 nan 4.420 nan 0.000 0.219 302 P C -0.121 177.219 177.300 0.067 0.000 1.150 302 P CA 0.634 63.832 63.100 0.163 0.000 0.814 302 P CB -0.141 31.724 31.700 0.276 0.000 0.787 303 I N -3.538 116.917 120.570 -0.190 0.000 2.813 303 I HA 0.000 4.170 4.170 -0.000 0.000 0.287 303 I C 0.543 176.214 176.117 -0.743 0.000 1.196 303 I CA 0.083 60.764 61.300 -1.031 0.000 1.421 303 I CB -0.875 35.779 38.000 -2.243 0.000 1.365 303 I HN -0.048 nan 8.210 nan 0.000 0.591 304 F N 1.833 121.643 119.950 -0.233 0.000 2.705 304 F HA -0.334 4.193 4.527 -0.000 0.000 0.413 304 F C 1.386 177.122 175.800 -0.106 0.000 0.588 304 F CA 0.721 58.697 58.000 -0.040 0.000 1.187 304 F CB -2.654 36.418 39.000 0.120 0.000 1.737 304 F HN 0.844 nan 8.300 nan 0.000 0.285 305 S N -0.849 114.814 115.700 -0.062 0.000 3.378 305 S HA -0.211 4.259 4.470 -0.000 0.000 0.365 305 S C 0.885 175.408 174.600 -0.128 0.000 0.951 305 S CA 0.721 58.861 58.200 -0.099 0.000 1.274 305 S CB -1.904 61.217 63.200 -0.132 0.000 0.915 305 S HN 1.583 nan 8.310 nan 0.000 0.513 306 S N -0.736 114.862 115.700 -0.170 0.000 2.540 306 S HA 0.420 4.890 4.470 -0.000 0.000 0.218 306 S C 1.908 176.468 174.600 -0.067 0.000 0.977 306 S CA 0.285 58.301 58.200 -0.306 0.000 0.918 306 S CB 0.084 62.811 63.200 -0.788 0.000 0.806 306 S HN 1.006 nan 8.310 nan 0.000 0.496 307 G N 2.118 110.969 108.800 0.085 0.000 2.440 307 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 307 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 307 G C 1.591 176.538 174.900 0.080 0.000 1.154 307 G CA 0.730 45.947 45.100 0.194 0.000 0.767 307 G HN 0.729 nan 8.290 nan 0.000 0.552 308 A N -0.028 122.775 122.820 -0.028 0.000 1.969 308 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 308 A C 2.510 180.083 177.584 -0.018 0.000 1.169 308 A CA 2.306 54.319 52.037 -0.040 0.000 0.635 308 A CB -0.710 18.218 19.000 -0.120 0.000 0.810 308 A HN 0.294 nan 8.150 nan 0.000 0.445 309 T N -0.606 113.896 114.554 -0.086 0.000 2.737 309 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 309 T C 1.509 176.149 174.700 -0.100 0.000 1.038 309 T CA 1.499 63.520 62.100 -0.132 0.000 1.144 309 T CB -0.406 68.296 68.868 -0.277 0.000 0.866 309 T HN 0.392 nan 8.240 nan 0.000 0.434 310 F N 2.087 122.051 119.950 0.022 0.000 2.134 310 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 310 F C 1.886 177.712 175.800 0.044 0.000 1.097 310 F CA 0.092 58.135 58.000 0.071 0.000 1.264 310 F CB -1.056 37.981 39.000 0.062 0.000 1.001 310 F HN 0.096 nan 8.300 nan 0.000 0.479 314 S N -0.420 115.306 115.700 0.044 0.000 2.371 314 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 314 S C 1.797 176.541 174.600 0.241 0.000 1.029 314 S CA 1.530 59.849 58.200 0.198 0.000 0.978 314 S CB -0.433 62.924 63.200 0.261 0.000 0.833 314 S HN 0.449 nan 8.310 nan 0.000 0.466 315 G N 0.212 109.079 108.800 0.113 0.000 2.422 315 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 315 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 315 G C 1.654 176.595 174.900 0.068 0.000 1.146 315 G CA 1.271 46.436 45.100 0.107 0.000 0.769 315 G HN 0.571 nan 8.290 nan 0.000 0.547 316 S N 0.259 115.936 115.700 -0.038 0.000 2.345 316 S HA -0.052 4.418 4.470 -0.000 0.000 0.219 316 S C 2.375 176.971 174.600 -0.007 0.000 1.031 316 S CA 1.484 59.647 58.200 -0.063 0.000 0.984 316 S CB -0.200 62.880 63.200 -0.200 0.000 0.874 316 S HN 0.280 nan 8.310 nan 0.000 0.451 317 K N 0.655 121.062 120.400 0.012 0.000 2.097 317 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 317 K C 2.332 179.038 176.600 0.176 0.000 1.050 317 K CA 1.117 57.436 56.287 0.053 0.000 0.938 317 K CB -1.126 31.372 32.500 -0.005 0.000 0.718 317 K HN 0.516 nan 8.250 nan 0.000 0.442 318 G N 1.408 110.404 108.800 0.327 0.000 2.440 318 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 318 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 318 G C 1.695 176.659 174.900 0.106 0.000 1.154 318 G CA 1.174 46.382 45.100 0.180 0.000 0.767 318 G HN 0.415 nan 8.290 nan 0.000 0.552 319 G N 0.622 109.471 108.800 0.081 0.000 2.421 319 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 319 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 319 G C 1.825 176.701 174.900 -0.039 0.000 1.171 319 G CA 1.272 46.392 45.100 0.034 0.000 0.775 319 G HN 0.469 nan 8.290 nan 0.000 0.543 320 K N -0.224 120.142 120.400 -0.058 0.000 2.032 320 K HA 0.034 4.354 4.320 -0.000 0.000 0.209 320 K C 2.508 178.988 176.600 -0.200 0.000 1.048 320 K CA 0.981 57.203 56.287 -0.109 0.000 0.927 320 K CB -0.292 32.140 32.500 -0.113 0.000 0.712 320 K HN 0.284 nan 8.250 nan 0.000 0.441 321 L N -0.291 120.758 121.223 -0.291 0.000 2.072 321 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 321 L C 2.456 179.028 176.870 -0.498 0.000 1.079 321 L CA 1.064 55.544 54.840 -0.601 0.000 0.752 321 L CB -0.514 40.838 42.059 -1.178 0.000 0.906 321 L HN 0.214 nan 8.230 nan 0.000 0.436 322 A N -0.322 122.314 122.820 -0.308 0.000 1.940 322 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 322 A C 2.375 179.752 177.584 -0.345 0.000 1.176 322 A CA 1.829 53.570 52.037 -0.494 0.000 0.631 322 A CB -0.864 17.842 19.000 -0.490 0.000 0.814 322 A HN 0.189 nan 8.150 nan 0.000 0.446 323 V N -0.012 119.738 119.914 -0.275 0.000 2.295 323 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 323 V C 2.663 178.597 176.094 -0.266 0.000 1.049 323 V CA 2.397 64.514 62.300 -0.304 0.000 1.024 323 V CB -0.850 30.895 31.823 -0.130 0.000 0.648 323 V HN 0.685 nan 8.190 nan 0.000 0.447 324 Q N -1.220 118.458 119.800 -0.202 0.000 2.181 324 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 324 Q C 2.098 178.025 176.000 -0.122 0.000 0.980 324 Q CA 2.156 57.861 55.803 -0.163 0.000 0.862 324 Q CB -0.330 28.280 28.738 -0.213 0.000 0.905 324 Q HN 0.719 nan 8.270 nan 0.000 0.429 325 F N 1.119 120.897 119.950 -0.286 0.000 2.113 325 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 325 F C 1.715 177.401 175.800 -0.191 0.000 1.103 325 F CA 1.199 59.079 58.000 -0.199 0.000 1.248 325 F CB -0.228 38.633 39.000 -0.233 0.000 0.999 325 F HN -0.062 nan 8.300 nan 0.000 0.475 326 L N 0.217 121.183 121.223 -0.429 0.000 2.127 326 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 326 L C 2.298 178.982 176.870 -0.310 0.000 1.089 326 L CA 1.559 56.045 54.840 -0.589 0.000 0.757 326 L CB -0.688 40.707 42.059 -1.106 0.000 0.899 326 L HN 0.131 nan 8.230 nan 0.000 0.434 327 K N -0.380 119.916 120.400 -0.173 0.000 2.432 327 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 327 K C 1.260 177.831 176.600 -0.049 0.000 1.038 327 K CA 0.639 56.941 56.287 0.024 0.000 0.986 327 K CB 0.130 32.660 32.500 0.051 0.000 0.782 327 K HN 0.438 nan 8.250 nan 0.000 0.485 328 G N 1.409 110.125 108.800 -0.140 0.000 2.157 328 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 328 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 328 G C -0.283 174.576 174.900 -0.069 0.000 0.982 328 G CA -0.181 44.847 45.100 -0.120 0.000 0.650 328 G HN 0.235 nan 8.290 nan 0.000 0.527 329 E N 0.504 120.665 120.200 -0.064 0.000 2.392 329 E HA 0.361 4.711 4.350 -0.000 0.000 0.256 329 E C 0.324 176.908 176.600 -0.028 0.000 1.145 329 E CA -0.371 56.001 56.400 -0.048 0.000 0.929 329 E CB 1.016 30.677 29.700 -0.065 0.000 0.998 329 E HN 0.529 nan 8.360 nan 0.000 0.442 330 E N 0.306 120.489 120.200 -0.029 0.000 2.331 330 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 330 E C -1.211 175.344 176.600 -0.075 0.000 1.036 330 E CA -0.439 55.952 56.400 -0.016 0.000 0.864 330 E CB 0.999 30.693 29.700 -0.010 0.000 1.035 330 E HN 0.120 nan 8.360 nan 0.000 0.408 331 V N 4.497 124.360 119.914 -0.085 0.000 2.483 331 V HA 0.194 4.314 4.120 -0.000 0.000 0.297 331 V C -0.240 175.684 176.094 -0.283 0.000 1.027 331 V CA -1.065 61.055 62.300 -0.299 0.000 0.855 331 V CB 1.543 33.057 31.823 -0.514 0.000 0.995 331 V HN 0.619 nan 8.190 nan 0.000 0.424 332 N N 3.214 121.738 118.700 -0.294 0.000 2.968 332 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 332 N C 0.629 175.996 175.510 -0.238 0.000 1.174 332 N CA -0.152 52.792 53.050 -0.177 0.000 1.096 332 N CB 0.165 38.589 38.487 -0.105 0.000 1.403 332 N HN 0.758 nan 8.380 nan 0.000 0.522 333 W N 1.041 122.183 121.300 -0.264 0.000 2.358 333 W HA -0.133 4.527 4.660 -0.000 0.000 0.303 333 W C 2.117 178.440 176.519 -0.327 0.000 1.208 333 W CA 0.481 57.532 57.345 -0.491 0.000 1.274 333 W CB 0.013 28.709 29.460 -1.274 0.000 1.138 333 W HN 0.421 nan 8.180 nan 0.000 0.515 334 E N 0.757 120.969 120.200 0.020 0.000 2.058 334 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 334 E C 2.037 178.703 176.600 0.111 0.000 0.997 334 E CA 1.726 58.204 56.400 0.130 0.000 0.801 334 E CB -0.259 29.536 29.700 0.158 0.000 0.746 334 E HN 0.062 nan 8.360 nan 0.000 0.450 335 K N -0.302 120.135 120.400 0.062 0.000 2.128 335 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 335 K C 1.005 177.635 176.600 0.050 0.000 1.050 335 K CA 1.258 57.579 56.287 0.056 0.000 0.966 335 K CB 0.085 32.603 32.500 0.031 0.000 0.759 335 K HN 0.022 nan 8.250 nan 0.000 0.454 336 D N -0.500 119.895 120.400 -0.007 0.000 2.289 336 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 336 D C 1.156 177.480 176.300 0.039 0.000 0.966 336 D CA 0.641 54.613 54.000 -0.046 0.000 0.868 336 D CB 0.179 40.879 40.800 -0.168 0.000 0.943 336 D HN 0.156 nan 8.370 nan 0.000 0.514 337 F N -0.333 119.597 119.950 -0.033 0.000 2.532 337 F HA 0.064 4.591 4.527 -0.000 0.000 0.276 337 F C 1.961 177.857 175.800 0.160 0.000 0.911 337 F CA 0.238 58.284 58.000 0.076 0.000 1.196 337 F CB -0.267 38.832 39.000 0.166 0.000 1.087 337 F HN -0.281 nan 8.300 nan 0.000 0.775 338 V N 0.883 120.952 119.914 0.259 0.000 2.261 338 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 338 V C 2.173 178.332 176.094 0.107 0.000 1.047 338 V CA 2.421 64.834 62.300 0.188 0.000 1.015 338 V CB -0.705 31.292 31.823 0.289 0.000 0.642 338 V HN 0.338 nan 8.190 nan 0.000 0.446 339 E N -0.850 119.424 120.200 0.125 0.000 2.077 339 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 339 E C 1.277 177.969 176.600 0.154 0.000 0.989 339 E CA 1.085 57.557 56.400 0.121 0.000 0.800 339 E CB -0.135 29.636 29.700 0.117 0.000 0.746 339 E HN 0.772 nan 8.360 nan 0.000 0.452 344 G N 1.799 110.364 108.800 -0.392 0.000 2.402 344 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 344 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 344 G C 1.241 176.093 174.900 -0.080 0.000 1.162 344 G CA 1.092 45.820 45.100 -0.620 0.000 0.777 344 G HN 0.342 nan 8.290 nan 0.000 0.539 345 I N 1.384 121.862 120.570 -0.154 0.000 2.394 345 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 345 I C 1.920 177.948 176.117 -0.149 0.000 1.136 345 I CA 1.068 62.185 61.300 -0.306 0.000 1.425 345 I CB -0.568 37.203 38.000 -0.382 0.000 1.079 345 I HN 0.077 nan 8.210 nan 0.000 0.425 346 D N 0.263 120.556 120.400 -0.179 0.000 2.149 346 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 346 D C 2.165 178.136 176.300 -0.549 0.000 0.972 346 D CA 1.119 54.980 54.000 -0.232 0.000 0.835 346 D CB -0.002 40.718 40.800 -0.133 0.000 0.966 346 D HN 0.212 nan 8.370 nan 0.000 0.476 347 T N 0.391 114.548 114.554 -0.661 0.000 2.674 347 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 347 T C 1.794 176.305 174.700 -0.314 0.000 1.039 347 T CA 0.823 62.443 62.100 -0.801 0.000 1.150 347 T CB -0.535 68.014 68.868 -0.531 0.000 0.864 347 T HN 0.061 nan 8.240 nan 0.000 0.427 348 F N 1.533 121.399 119.950 -0.139 0.000 2.126 348 F HA -0.070 4.457 4.527 0.000 0.000 0.299 348 F C 2.587 178.478 175.800 0.151 0.000 1.096 348 F CA 1.200 59.221 58.000 0.035 0.000 1.255 348 F CB -0.438 38.632 39.000 0.117 0.000 0.997 348 F HN 0.027 nan 8.300 nan 0.000 0.479 349 R N 0.096 120.734 120.500 0.229 0.000 2.096 349 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 349 R C 2.270 178.739 176.300 0.280 0.000 1.139 349 R CA 2.086 58.343 56.100 0.263 0.000 0.952 349 R CB -0.692 29.648 30.300 0.066 0.000 0.854 349 R HN 0.146 nan 8.270 nan 0.000 0.436 350 S N -0.178 115.599 115.700 0.128 0.000 2.383 350 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 350 S C 1.487 176.154 174.600 0.111 0.000 1.030 350 S CA 1.370 59.640 58.200 0.117 0.000 1.002 350 S CB -0.256 63.024 63.200 0.133 0.000 0.829 350 S HN 0.314 nan 8.310 nan 0.000 0.467 351 F N 0.923 120.918 119.950 0.076 0.000 2.187 351 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 351 F C 2.297 178.344 175.800 0.412 0.000 1.091 351 F CA 0.472 58.516 58.000 0.073 0.000 1.308 351 F CB -0.632 38.204 39.000 -0.274 0.000 1.030 351 F HN -0.031 nan 8.300 nan 0.000 0.487 352 V N -0.527 119.787 119.914 0.667 0.000 2.324 352 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 352 V C 2.262 178.644 176.094 0.480 0.000 1.060 352 V CA 2.458 65.081 62.300 0.539 0.000 1.042 352 V CB -1.187 30.840 31.823 0.340 0.000 0.650 352 V HN 0.366 nan 8.190 nan 0.000 0.450 353 T N 0.253 115.074 114.554 0.444 0.000 2.708 353 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 353 T C 1.948 176.771 174.700 0.207 0.000 1.037 353 T CA 1.555 63.874 62.100 0.365 0.000 1.146 353 T CB -0.743 68.296 68.868 0.285 0.000 0.865 353 T HN 0.634 nan 8.240 nan 0.000 0.435 354 G N 0.702 109.564 108.800 0.103 0.000 2.476 354 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 354 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 354 G C 1.436 176.292 174.900 -0.074 0.000 1.164 354 G CA 0.784 45.852 45.100 -0.052 0.000 0.768 354 G HN 0.595 nan 8.290 nan 0.000 0.560 355 W N 0.338 121.559 121.300 -0.132 0.000 2.321 355 W HA -0.156 4.504 4.660 0.000 0.000 0.306 355 W C 1.831 178.029 176.519 -0.534 0.000 1.217 355 W CA 1.385 58.514 57.345 -0.358 0.000 1.257 355 W CB -0.208 28.999 29.460 -0.420 0.000 1.145 355 W HN 0.368 nan 8.180 nan 0.000 0.509 356 Y N 0.802 121.050 120.300 -0.086 0.000 2.500 356 Y HA -0.072 4.478 4.550 -0.000 0.000 0.270 356 Y C 1.834 177.630 175.900 -0.173 0.000 1.134 356 Y CA 1.466 59.499 58.100 -0.112 0.000 1.293 356 Y CB -0.400 38.114 38.460 0.091 0.000 1.063 356 Y HN -0.003 nan 8.280 nan 0.000 0.534 357 D N -1.933 118.415 120.400 -0.086 0.000 2.402 357 D HA 0.202 4.842 4.640 -0.000 0.000 0.216 357 D C 1.801 178.002 176.300 -0.165 0.000 1.128 357 D CA 0.581 54.537 54.000 -0.072 0.000 0.833 357 D CB 0.122 40.919 40.800 -0.005 0.000 0.971 357 D HN 0.261 nan 8.370 nan 0.000 0.503 358 G N 0.637 109.232 108.800 -0.342 0.000 2.363 358 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.238 358 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.238 358 G C 1.455 176.216 174.900 -0.232 0.000 1.062 358 G CA 1.270 46.191 45.100 -0.299 0.000 0.629 358 G HN 0.641 nan 8.290 nan 0.000 0.514 359 T N -0.601 113.836 114.554 -0.196 0.000 2.699 359 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 359 T C 2.283 176.868 174.700 -0.190 0.000 1.036 359 T CA 2.090 64.097 62.100 -0.155 0.000 1.147 359 T CB -0.190 68.591 68.868 -0.146 0.000 0.862 359 T HN 0.767 nan 8.240 nan 0.000 0.446 360 L N 1.114 122.159 121.223 -0.297 0.000 2.072 360 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 360 L C 2.542 179.179 176.870 -0.388 0.000 1.079 360 L CA 1.638 56.247 54.840 -0.384 0.000 0.752 360 L CB -0.943 40.869 42.059 -0.411 0.000 0.906 360 L HN 0.462 nan 8.230 nan 0.000 0.436 361 H N -1.346 117.488 119.070 -0.394 0.000 2.421 361 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 361 H C 2.093 177.415 175.328 -0.011 0.000 1.087 361 H CA 0.599 56.511 56.048 -0.227 0.000 1.330 361 H CB 0.078 29.816 29.762 -0.040 0.000 1.388 361 H HN 0.509 nan 8.280 nan 0.000 0.526 362 A N 0.644 123.513 122.820 0.082 0.000 1.972 362 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 362 A C 2.527 180.174 177.584 0.106 0.000 1.169 362 A CA 1.315 53.411 52.037 0.099 0.000 0.635 362 A CB -0.466 18.555 19.000 0.035 0.000 0.810 362 A HN 0.197 nan 8.150 nan 0.000 0.446 363 V N -1.424 118.536 119.914 0.076 0.000 2.379 363 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 363 V C 2.243 178.488 176.094 0.251 0.000 1.035 363 V CA 1.340 63.738 62.300 0.164 0.000 1.035 363 V CB -0.950 30.986 31.823 0.189 0.000 0.673 363 V HN 0.478 nan 8.190 nan 0.000 0.457 364 F N 0.261 120.131 119.950 -0.135 0.000 2.095 364 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 364 F C 1.803 177.398 175.800 -0.342 0.000 1.104 364 F CA 1.163 58.968 58.000 -0.324 0.000 1.232 364 F CB -0.892 37.638 39.000 -0.784 0.000 0.987 364 F HN 0.182 nan 8.300 nan 0.000 0.475 365 F N -0.093 120.020 119.950 0.272 0.000 2.713 365 F HA 0.446 4.973 4.527 -0.000 0.000 0.294 365 F C 0.903 176.762 175.800 0.097 0.000 1.152 365 F CA -0.883 57.201 58.000 0.141 0.000 1.385 365 F CB -1.389 37.669 39.000 0.096 0.000 0.981 365 F HN -0.194 nan 8.300 nan 0.000 0.514 366 A N 0.746 123.691 122.820 0.210 0.000 2.401 366 A HA 0.253 4.573 4.320 -0.000 0.000 0.259 366 A C 0.619 178.272 177.584 0.116 0.000 1.103 366 A CA -0.615 51.511 52.037 0.149 0.000 0.789 366 A CB 0.260 19.337 19.000 0.130 0.000 1.035 366 A HN 0.298 nan 8.150 nan 0.000 0.491 367 K N 2.355 122.809 120.400 0.091 0.000 2.448 367 K HA -0.016 4.304 4.320 -0.000 0.000 0.278 367 K C -0.302 176.328 176.600 0.051 0.000 1.009 367 K CA 0.153 56.479 56.287 0.065 0.000 0.995 367 K CB -0.012 32.518 32.500 0.050 0.000 0.917 367 K HN 0.801 nan 8.250 nan 0.000 0.481 368 N N 2.630 121.351 118.700 0.035 0.000 2.642 368 N HA -0.120 4.620 4.740 -0.000 0.000 0.269 368 N C -2.468 173.057 175.510 0.025 0.000 1.073 368 N CA 0.452 53.514 53.050 0.020 0.000 0.748 368 N CB -1.088 37.409 38.487 0.016 0.000 0.894 368 N HN 0.563 nan 8.380 nan 0.000 0.548 369 P HA 0.073 nan 4.420 nan 0.000 0.271 369 P C -0.054 177.253 177.300 0.012 0.000 1.216 369 P CA 0.002 63.126 63.100 0.040 0.000 0.776 369 P CB 0.756 32.466 31.700 0.017 0.000 0.881 370 D N 4.249 124.664 120.400 0.024 0.000 2.412 370 D HA -0.004 4.636 4.640 -0.000 0.000 0.257 370 D C -1.066 175.205 176.300 -0.048 0.000 1.217 370 D CA -1.869 52.077 54.000 -0.089 0.000 0.897 370 D CB 0.611 41.183 40.800 -0.381 0.000 1.132 370 D HN 0.199 nan 8.370 nan 0.000 0.493 371 P HA -0.140 nan 4.420 nan 0.000 0.217 371 P C 0.775 178.084 177.300 0.015 0.000 1.150 371 P CA 0.769 63.856 63.100 -0.022 0.000 0.832 371 P CB 0.535 32.220 31.700 -0.026 0.000 0.787 372 D N -0.829 119.568 120.400 -0.006 0.000 2.144 372 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 372 D C 2.058 178.442 176.300 0.141 0.000 0.978 372 D CA 1.093 55.130 54.000 0.062 0.000 0.833 372 D CB -0.687 40.132 40.800 0.032 0.000 0.961 372 D HN 0.424 nan 8.370 nan 0.000 0.470 373 H N 0.005 119.112 119.070 0.061 0.000 2.389 373 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 373 H C 2.077 177.329 175.328 -0.127 0.000 1.081 373 H CA 0.839 56.889 56.048 0.004 0.000 1.345 373 H CB 0.397 30.247 29.762 0.147 0.000 1.393 373 H HN -0.038 nan 8.280 nan 0.000 0.520 374 K N 1.275 121.756 120.400 0.135 0.000 2.032 374 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 374 K C 0.920 177.644 176.600 0.207 0.000 1.048 374 K CA 0.785 57.196 56.287 0.207 0.000 0.927 374 K CB 0.135 32.656 32.500 0.036 0.000 0.712 374 K HN 0.087 nan 8.250 nan 0.000 0.441 378 C N 1.038 120.188 119.300 -0.249 0.000 2.457 378 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 378 C C 2.841 177.874 174.990 0.071 0.000 1.309 378 C CA 1.857 60.844 59.018 -0.052 0.000 1.735 378 C CB -0.571 27.317 27.740 0.246 0.000 1.992 378 C HN 0.505 nan 8.230 nan 0.000 0.493 379 S N 0.213 115.946 115.700 0.054 0.000 2.481 379 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 379 S C 1.650 176.254 174.600 0.006 0.000 0.996 379 S CA 1.224 59.494 58.200 0.117 0.000 0.942 379 S CB -0.038 63.264 63.200 0.170 0.000 0.768 379 S HN 0.601 nan 8.310 nan 0.000 0.520 380 V N 1.699 121.470 119.914 -0.239 0.000 2.446 380 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 380 V C 2.093 177.907 176.094 -0.467 0.000 1.039 380 V CA 1.044 63.016 62.300 -0.547 0.000 1.045 380 V CB -0.555 30.668 31.823 -1.000 0.000 0.681 380 V HN 0.437 nan 8.190 nan 0.000 0.459 381 L N 0.485 121.526 121.223 -0.303 0.000 2.079 381 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 381 L C 2.586 179.563 176.870 0.178 0.000 1.081 381 L CA 1.803 56.642 54.840 -0.001 0.000 0.752 381 L CB -0.775 41.328 42.059 0.073 0.000 0.896 381 L HN 0.405 nan 8.230 nan 0.000 0.433 382 A N -0.755 122.126 122.820 0.102 0.000 2.167 382 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 382 A C 1.735 179.215 177.584 -0.173 0.000 1.151 382 A CA 1.038 52.968 52.037 -0.178 0.000 0.735 382 A CB -0.268 18.667 19.000 -0.109 0.000 0.802 382 A HN 0.570 nan 8.150 nan 0.000 0.467 383 G N -2.781 105.983 108.800 -0.060 0.000 2.148 383 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 383 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 383 G C -0.052 174.682 174.900 -0.277 0.000 0.993 383 G CA 0.071 45.104 45.100 -0.112 0.000 0.661 383 G HN 0.400 nan 8.290 nan 0.000 0.518 384 Y N 1.176 121.485 120.300 0.016 0.000 2.826 384 Y HA 0.389 4.939 4.550 -0.000 0.000 0.371 384 Y C 1.748 177.626 175.900 -0.036 0.000 1.252 384 Y CA 0.158 58.321 58.100 0.105 0.000 1.813 384 Y CB 0.384 38.907 38.460 0.104 0.000 1.913 384 Y HN 0.376 nan 8.280 nan 0.000 0.447 385 V N -3.068 116.700 119.914 -0.243 0.000 3.499 385 V HA 0.077 4.197 4.120 -0.000 0.000 0.308 385 V C 0.588 176.302 176.094 -0.634 0.000 1.319 385 V CA -0.035 61.919 62.300 -0.576 0.000 1.194 385 V CB -0.478 30.814 31.823 -0.885 0.000 1.072 385 V HN 0.659 nan 8.190 nan 0.000 0.426 386 W N -0.321 121.013 121.300 0.058 0.000 2.862 386 W HA 0.405 5.065 4.660 -0.000 0.000 0.376 386 W C 0.232 176.818 176.519 0.111 0.000 1.028 386 W CA -0.668 56.718 57.345 0.069 0.000 1.757 386 W CB 0.539 30.048 29.460 0.082 0.000 1.128 386 W HN 0.303 nan 8.180 nan 0.000 0.566 387 D N 1.804 122.374 120.400 0.283 0.000 2.393 387 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 387 D C 1.197 177.606 176.300 0.182 0.000 1.192 387 D CA 0.439 54.585 54.000 0.243 0.000 0.882 387 D CB 1.064 42.024 40.800 0.266 0.000 1.038 387 D HN -0.242 nan 8.370 nan 0.000 0.499 388 K N 2.709 123.207 120.400 0.163 0.000 2.504 388 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 388 K C 0.846 177.512 176.600 0.111 0.000 1.036 388 K CA 0.195 56.551 56.287 0.114 0.000 0.984 388 K CB 0.238 32.798 32.500 0.101 0.000 0.788 388 K HN 0.448 nan 8.250 nan 0.000 0.488 389 N N 1.112 119.918 118.700 0.178 0.000 2.416 389 N HA -0.098 4.642 4.740 -0.000 0.000 0.177 389 N C 0.509 176.138 175.510 0.197 0.000 1.036 389 N CA 0.210 53.400 53.050 0.233 0.000 0.901 389 N CB -0.114 38.567 38.487 0.323 0.000 0.976 389 N HN 0.131 nan 8.380 nan 0.000 0.444 390 N N 2.638 121.418 118.700 0.133 0.000 2.416 390 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 390 N C -1.784 173.640 175.510 -0.144 0.000 1.195 390 N CA -1.566 51.325 53.050 -0.265 0.000 0.943 390 N CB 1.455 39.925 38.487 -0.029 0.000 1.115 390 N HN -0.050 nan 8.380 nan 0.000 0.481 391 P HA -0.089 nan 4.420 nan 0.000 0.218 391 P C 0.895 178.129 177.300 -0.111 0.000 1.148 391 P CA 1.262 64.284 63.100 -0.130 0.000 0.822 391 P CB -0.003 31.609 31.700 -0.148 0.000 0.784 392 F N -1.593 118.270 119.950 -0.145 0.000 2.502 392 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 392 F C 2.111 177.948 175.800 0.061 0.000 1.111 392 F CA 0.565 58.553 58.000 -0.020 0.000 1.445 392 F CB -0.418 38.624 39.000 0.069 0.000 1.081 392 F HN -0.231 nan 8.300 nan 0.000 0.558 393 V N -0.862 119.132 119.914 0.133 0.000 2.492 393 V HA -0.139 3.981 4.120 -0.000 0.000 0.241 393 V C 2.299 178.429 176.094 0.060 0.000 1.041 393 V CA 1.122 63.485 62.300 0.105 0.000 1.057 393 V CB -0.283 31.557 31.823 0.028 0.000 0.711 393 V HN 0.021 nan 8.190 nan 0.000 0.468 394 K N 1.561 121.951 120.400 -0.017 0.000 2.074 394 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 394 K C 1.318 177.802 176.600 -0.192 0.000 1.048 394 K CA 1.742 57.985 56.287 -0.072 0.000 0.926 394 K CB -0.206 32.257 32.500 -0.063 0.000 0.713 394 K HN 0.399 nan 8.250 nan 0.000 0.444 395 K N -0.319 119.947 120.400 -0.224 0.000 2.861 395 K HA 0.096 4.416 4.320 -0.000 0.000 0.210 395 K C 0.514 176.914 176.600 -0.333 0.000 1.112 395 K CA 0.006 56.107 56.287 -0.311 0.000 1.076 395 K CB 0.295 32.630 32.500 -0.276 0.000 0.853 395 K HN 0.344 nan 8.250 nan 0.000 0.463 396 H N 0.116 119.121 119.070 -0.109 0.000 2.387 396 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 396 H C 1.430 176.667 175.328 -0.152 0.000 1.099 396 H CA 2.009 58.001 56.048 -0.093 0.000 1.315 396 H CB -0.370 29.405 29.762 0.023 0.000 1.380 396 H HN 0.248 nan 8.280 nan 0.000 0.513 397 N N -0.598 118.042 118.700 -0.100 0.000 2.461 397 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 397 N C 0.928 176.372 175.510 -0.109 0.000 1.134 397 N CA 1.116 54.169 53.050 0.006 0.000 0.878 397 N CB -0.088 38.409 38.487 0.017 0.000 0.972 397 N HN 0.459 nan 8.380 nan 0.000 0.456 398 T N -0.353 114.091 114.554 -0.184 0.000 3.075 398 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 398 T C 1.260 175.825 174.700 -0.225 0.000 0.979 398 T CA -0.319 61.672 62.100 -0.180 0.000 1.033 398 T CB -0.026 68.735 68.868 -0.179 0.000 1.104 398 T HN 0.084 nan 8.240 nan 0.000 0.473 399 I N 1.928 122.316 120.570 -0.304 0.000 2.335 399 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 399 I C 1.746 177.629 176.117 -0.390 0.000 1.129 399 I CA 1.381 62.430 61.300 -0.417 0.000 1.402 399 I CB -0.334 37.274 38.000 -0.654 0.000 1.069 399 I HN 0.236 nan 8.210 nan 0.000 0.424 400 L N -0.334 120.685 121.223 -0.339 0.000 2.049 400 L HA -0.161 4.179 4.340 -0.000 0.000 0.203 400 L C 2.472 179.226 176.870 -0.194 0.000 1.074 400 L CA 1.281 55.951 54.840 -0.283 0.000 0.749 400 L CB -0.685 41.165 42.059 -0.348 0.000 0.907 400 L HN 0.086 nan 8.230 nan 0.000 0.439 401 K N -0.464 119.834 120.400 -0.169 0.000 2.063 401 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 401 K C 2.039 178.573 176.600 -0.110 0.000 1.048 401 K CA 1.846 58.061 56.287 -0.120 0.000 0.928 401 K CB -0.562 31.878 32.500 -0.100 0.000 0.713 401 K HN 0.180 nan 8.250 nan 0.000 0.442 402 T N 1.827 116.300 114.554 -0.135 0.000 2.607 402 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 402 T C 1.617 176.253 174.700 -0.107 0.000 1.049 402 T CA 1.112 63.138 62.100 -0.124 0.000 1.162 402 T CB -0.234 68.538 68.868 -0.160 0.000 0.863 402 T HN 0.116 nan 8.240 nan 0.000 0.424 403 L N 0.710 121.851 121.223 -0.137 0.000 2.046 403 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 403 L C 2.849 179.701 176.870 -0.030 0.000 1.077 403 L CA 1.909 56.696 54.840 -0.088 0.000 0.747 403 L CB -1.145 40.848 42.059 -0.110 0.000 0.896 403 L HN 0.298 nan 8.230 nan 0.000 0.432 404 A N -0.322 122.472 122.820 -0.044 0.000 1.972 404 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 404 A C 2.241 179.817 177.584 -0.014 0.000 1.169 404 A CA 1.889 53.913 52.037 -0.022 0.000 0.635 404 A CB -0.345 18.627 19.000 -0.046 0.000 0.810 404 A HN 0.302 nan 8.150 nan 0.000 0.446 405 K N -0.141 120.241 120.400 -0.029 0.000 2.025 405 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 405 K C 1.721 178.317 176.600 -0.008 0.000 1.049 405 K CA 1.693 57.967 56.287 -0.021 0.000 0.933 405 K CB -0.722 31.758 32.500 -0.033 0.000 0.714 405 K HN 0.166 nan 8.250 nan 0.000 0.438 406 V N 1.191 121.102 119.914 -0.006 0.000 2.287 406 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 406 V C 2.258 178.368 176.094 0.027 0.000 1.053 406 V CA 2.053 64.360 62.300 0.012 0.000 1.027 406 V CB -0.436 31.400 31.823 0.022 0.000 0.646 406 V HN 0.289 nan 8.190 nan 0.000 0.447 407 I N -0.650 119.941 120.570 0.035 0.000 2.151 407 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 407 I C 1.891 178.028 176.117 0.033 0.000 1.080 407 I CA 1.264 62.592 61.300 0.046 0.000 1.339 407 I CB -0.285 37.750 38.000 0.059 0.000 1.039 407 I HN 0.447 nan 8.210 nan 0.000 0.409 411 E N 0.524 120.738 120.200 0.023 0.000 2.333 411 E HA 0.367 4.716 4.350 -0.000 0.000 0.198 411 E C 1.178 177.788 176.600 0.016 0.000 1.007 411 E CA 2.161 58.574 56.400 0.022 0.000 0.845 411 E CB -0.792 28.922 29.700 0.025 0.000 0.766 411 E HN 1.120 nan 8.360 nan 0.000 0.507 412 E N 0.000 120.208 120.200 0.013 0.000 2.725 412 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 412 E CA 0.000 56.406 56.400 0.010 0.000 0.976 412 E CB 0.000 29.705 29.700 0.008 0.000 0.812 412 E HN 0.000 nan 8.360 nan 0.000 0.440