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 2w8i_1_A DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LQPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.003 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.847 nan 4.420 nan 0.000 0.284 25 P C 0.151 177.453 177.300 0.004 0.000 1.287 25 P CA 0.115 63.217 63.100 0.003 0.000 0.824 25 P CB 0.835 32.537 31.700 0.004 0.000 1.180 26 G N -0.094 108.708 108.800 0.004 0.000 2.645 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.239 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.239 26 G C -0.615 174.287 174.900 0.004 0.000 1.331 26 G CA -0.254 44.849 45.100 0.005 0.000 0.890 26 G HN 0.744 nan 8.290 nan 0.000 0.572 27 Q N -0.900 118.903 119.800 0.004 0.000 2.633 27 Q HA 0.718 5.058 4.340 0.000 0.000 0.208 27 Q C 0.353 176.355 176.000 0.003 0.000 1.010 27 Q CA -0.451 55.355 55.803 0.004 0.000 0.982 27 Q CB 1.790 30.531 28.738 0.004 0.000 1.334 27 Q HN 1.885 nan 8.270 nan 0.000 0.508 28 G N -0.108 108.693 108.800 0.003 0.000 2.404 28 G HA2 0.457 4.418 3.960 0.000 0.000 0.298 28 G HA3 0.457 4.418 3.960 0.000 0.000 0.298 28 G C -2.293 172.608 174.900 0.001 0.000 1.577 28 G CA -0.661 44.440 45.100 0.002 0.000 0.847 28 G HN 0.370 nan 8.290 nan 0.000 0.598 29 L N 1.541 122.764 121.223 0.001 0.000 2.505 29 L HA 0.622 4.963 4.340 0.000 0.000 0.266 29 L C -1.269 175.600 176.870 -0.001 0.000 0.954 29 L CA -0.925 53.915 54.840 0.000 0.000 0.852 29 L CB 2.215 44.274 42.059 0.000 0.000 1.282 29 L HN 0.930 nan 8.230 nan 0.000 0.403 30 N N 0.922 119.621 118.700 -0.001 0.000 2.902 30 N HA 0.553 5.293 4.740 0.000 0.000 0.268 30 N C -1.246 174.262 175.510 -0.002 0.000 1.450 30 N CA -0.688 52.361 53.050 -0.002 0.000 0.819 30 N CB 1.717 40.202 38.487 -0.003 0.000 1.540 30 N HN 0.258 nan 8.380 nan 0.000 0.545 31 S N -0.850 114.848 115.700 -0.003 0.000 2.080 31 S HA 0.406 4.876 4.470 0.000 0.000 0.162 31 S C -0.615 173.983 174.600 -0.003 0.000 1.618 31 S CA -0.540 57.659 58.200 -0.003 0.000 1.200 31 S CB -0.299 62.900 63.200 -0.002 0.000 1.135 31 S HN 0.427 nan 8.310 nan 0.000 0.455 32 L N 1.373 122.594 121.223 -0.003 0.000 2.858 32 L HA 0.538 4.879 4.340 0.000 0.000 0.251 32 L C 1.192 178.060 176.870 -0.003 0.000 1.149 32 L CA 0.616 55.454 54.840 -0.004 0.000 0.955 32 L CB -0.122 41.935 42.059 -0.004 0.000 1.289 32 L HN 0.572 nan 8.230 nan 0.000 0.542 33 R N -1.950 118.549 120.500 -0.003 0.000 2.494 33 R HA 0.189 4.529 4.340 0.000 0.000 0.400 33 R C 0.455 176.754 176.300 -0.002 0.000 0.856 33 R CA -0.096 56.003 56.100 -0.002 0.000 1.112 33 R CB 0.760 31.059 30.300 -0.002 0.000 1.697 33 R HN 0.024 nan 8.270 nan 0.000 0.544 34 K N 0.633 121.032 120.400 -0.002 0.000 2.842 34 K HA 0.259 4.579 4.320 0.000 0.000 0.310 34 K C -0.183 176.416 176.600 -0.001 0.000 0.992 34 K CA -0.585 55.702 56.287 -0.001 0.000 1.207 34 K CB 0.256 32.755 32.500 -0.001 0.000 1.478 34 K HN -0.197 nan 8.250 nan 0.000 0.601 35 N N 0.376 119.076 118.700 -0.001 0.000 2.746 35 N HA 0.148 4.889 4.740 0.000 0.000 0.250 35 N C -1.728 173.783 175.510 0.000 0.000 1.146 35 N CA -0.224 52.825 53.050 -0.001 0.000 0.828 35 N CB 0.878 39.364 38.487 -0.001 0.000 1.158 35 N HN 0.120 nan 8.380 nan 0.000 0.519 36 V N 3.374 123.288 119.914 0.000 0.000 2.341 36 V HA 0.081 4.202 4.120 0.000 0.000 0.248 36 V C 0.359 176.455 176.094 0.003 0.000 1.107 36 V CA -0.566 61.735 62.300 0.002 0.000 1.069 36 V CB 0.213 32.037 31.823 0.001 0.000 1.177 36 V HN 0.325 nan 8.190 nan 0.000 0.492 37 V N 5.372 125.288 119.914 0.004 0.000 2.441 37 V HA -0.018 4.103 4.120 0.000 0.000 0.279 37 V C 1.141 177.240 176.094 0.008 0.000 0.990 37 V CA 0.321 62.623 62.300 0.004 0.000 1.116 37 V CB -0.425 31.400 31.823 0.002 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.116 124.321 120.200 0.008 0.000 2.425 38 E HA 0.404 4.754 4.350 0.000 0.000 0.258 38 E C -0.423 176.185 176.600 0.013 0.000 1.151 38 E CA 0.038 56.445 56.400 0.012 0.000 0.958 38 E CB 1.000 30.705 29.700 0.008 0.000 0.968 38 E HN 0.482 nan 8.360 nan 0.000 0.451 39 L N 0.770 122.005 121.223 0.019 0.000 2.568 39 L HA 0.206 4.546 4.340 0.000 0.000 0.257 39 L C -1.925 174.958 176.870 0.021 0.000 1.024 39 L CA -1.790 53.060 54.840 0.017 0.000 0.854 39 L CB 1.935 44.004 42.059 0.017 0.000 1.460 39 L HN 0.255 nan 8.230 nan 0.000 0.409 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C -0.237 177.080 177.300 0.028 0.000 1.146 40 P CA 1.410 64.519 63.100 0.015 0.000 0.820 40 P CB 0.008 31.711 31.700 0.006 0.000 0.778 41 D N -3.177 117.249 120.400 0.044 0.000 2.997 41 D HA 0.125 4.765 4.640 0.000 0.000 0.362 41 D C 0.356 176.757 176.300 0.169 0.000 1.298 41 D CA -0.229 53.823 54.000 0.086 0.000 0.756 41 D CB -0.288 40.552 40.800 0.066 0.000 1.216 41 D HN -0.157 nan 8.370 nan 0.000 0.496 42 S N 0.538 116.312 115.700 0.123 0.000 2.406 42 S HA -0.115 4.355 4.470 0.000 0.000 0.228 42 S C 0.679 175.345 174.600 0.109 0.000 1.020 42 S CA 1.187 59.472 58.200 0.142 0.000 0.965 42 S CB -0.061 63.178 63.200 0.064 0.000 0.798 42 S HN 0.544 nan 8.310 nan 0.000 0.488 43 D N 0.864 121.287 120.400 0.039 0.000 2.894 43 D HA 0.119 4.759 4.640 0.000 0.000 0.248 43 D C -0.034 176.213 176.300 -0.088 0.000 1.291 43 D CA -0.725 53.227 54.000 -0.079 0.000 0.840 43 D CB -1.296 39.472 40.800 -0.054 0.000 1.044 43 D HN 0.538 nan 8.370 nan 0.000 0.484 44 Y N -1.045 119.244 120.300 -0.019 0.000 2.805 44 Y HA 0.157 4.707 4.550 -0.000 0.000 0.331 44 Y C 0.361 176.247 175.900 -0.022 0.000 1.241 44 Y CA -0.982 57.106 58.100 -0.019 0.000 1.546 44 Y CB 0.410 38.858 38.460 -0.020 0.000 1.248 44 Y HN -0.140 nan 8.280 nan 0.000 0.559 45 D N 5.620 126.032 120.400 0.020 0.000 2.416 45 D HA -0.027 4.613 4.640 0.000 0.000 0.240 45 D C 0.855 177.182 176.300 0.046 0.000 1.250 45 D CA -0.079 53.901 54.000 -0.033 0.000 0.967 45 D CB 0.565 41.355 40.800 -0.017 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.200 125.442 121.223 0.033 0.000 2.034 46 L HA -0.242 4.098 4.340 0.000 0.000 0.217 46 L C 1.373 178.277 176.870 0.057 0.000 1.077 46 L CA 1.971 56.893 54.840 0.135 0.000 0.769 46 L CB -0.299 41.807 42.059 0.079 0.000 0.890 46 L HN 0.340 nan 8.230 nan 0.000 0.435 47 D N -0.778 119.625 120.400 0.006 0.000 2.310 47 D HA -0.134 4.506 4.640 0.000 0.000 0.212 47 D C 1.778 178.078 176.300 -0.001 0.000 0.965 47 D CA 0.675 54.670 54.000 -0.009 0.000 0.879 47 D CB -0.056 40.729 40.800 -0.025 0.000 0.921 47 D HN 0.387 nan 8.370 nan 0.000 0.510 48 K N 0.141 120.548 120.400 0.012 0.000 2.400 48 K HA 0.161 4.481 4.320 0.000 0.000 0.194 48 K C 1.572 178.184 176.600 0.020 0.000 1.033 48 K CA 0.037 56.331 56.287 0.012 0.000 1.021 48 K CB 0.594 33.103 32.500 0.015 0.000 0.808 48 K HN 0.251 nan 8.250 nan 0.000 0.505 49 L N 1.065 122.308 121.223 0.033 0.000 2.769 49 L HA 0.157 4.498 4.340 0.000 0.000 0.240 49 L C 0.321 177.204 176.870 0.022 0.000 1.163 49 L CA -0.312 54.546 54.840 0.031 0.000 0.962 49 L CB 0.683 42.769 42.059 0.045 0.000 1.258 49 L HN -0.208 nan 8.230 nan 0.000 0.513 50 V N -3.677 116.246 119.914 0.016 0.000 3.040 50 V HA 0.637 4.757 4.120 0.000 0.000 0.312 50 V C -1.018 175.079 176.094 0.006 0.000 1.115 50 V CA -0.762 61.547 62.300 0.015 0.000 0.998 50 V CB 2.345 34.174 31.823 0.009 0.000 1.042 50 V HN 0.036 nan 8.190 nan 0.000 0.433 51 N N 1.543 120.257 118.700 0.023 0.000 2.361 51 N HA 0.753 5.494 4.740 0.000 0.000 0.302 51 N C -0.975 174.532 175.510 -0.004 0.000 1.074 51 N CA -0.357 52.692 53.050 -0.003 0.000 0.850 51 N CB 2.039 40.578 38.487 0.086 0.000 1.228 51 N HN 0.705 nan 8.380 nan 0.000 0.491 52 V N 2.121 121.965 119.914 -0.117 0.000 2.555 52 V HA 0.484 4.604 4.120 0.000 0.000 0.302 52 V C -1.068 174.914 176.094 -0.188 0.000 1.038 52 V CA -0.666 61.601 62.300 -0.054 0.000 0.887 52 V CB 0.933 32.750 31.823 -0.011 0.000 0.991 52 V HN 0.535 nan 8.190 nan 0.000 0.434 53 Y N 3.882 124.099 120.300 -0.138 0.000 2.425 53 Y HA 0.522 5.073 4.550 0.000 0.000 0.344 53 Y C -2.466 173.450 175.900 0.027 0.000 0.969 53 Y CA -2.773 55.297 58.100 -0.050 0.000 1.052 53 Y CB 2.516 40.949 38.460 -0.044 0.000 1.215 53 Y HN 0.445 nan 8.280 nan 0.000 0.451 54 P HA 0.118 nan 4.420 nan 0.000 0.282 54 P C -0.401 176.987 177.300 0.147 0.000 1.262 54 P CA -0.382 62.786 63.100 0.114 0.000 0.773 54 P CB 0.689 32.429 31.700 0.068 0.000 0.879 55 M N 3.884 123.537 119.600 0.089 0.000 2.982 55 M HA 0.041 4.521 4.480 0.000 0.000 0.293 55 M C -0.038 176.295 176.300 0.056 0.000 1.611 55 M CA 0.392 55.728 55.300 0.061 0.000 1.576 55 M CB -0.871 31.687 32.600 -0.070 0.000 1.555 55 M HN 0.361 nan 8.290 nan 0.000 0.485 56 T N 1.628 116.239 114.554 0.096 0.000 2.929 56 T HA 0.509 4.860 4.350 0.000 0.000 0.284 56 T C -2.136 172.607 174.700 0.072 0.000 1.014 56 T CA -1.906 60.239 62.100 0.074 0.000 1.051 56 T CB 1.324 70.241 68.868 0.083 0.000 1.028 56 T HN 0.302 nan 8.240 nan 0.000 0.485 57 P HA 0.036 nan 4.420 nan 0.000 0.219 57 P C 1.620 178.951 177.300 0.052 0.000 1.146 57 P CA 1.028 64.156 63.100 0.046 0.000 0.808 57 P CB -0.245 31.475 31.700 0.033 0.000 0.779 58 G N -0.553 108.282 108.800 0.059 0.000 2.453 58 G HA2 -0.165 3.796 3.960 0.000 0.000 0.215 58 G HA3 -0.165 3.796 3.960 0.000 0.000 0.215 58 G C 1.379 176.324 174.900 0.076 0.000 1.147 58 G CA 0.137 45.273 45.100 0.060 0.000 0.802 58 G HN 0.216 nan 8.290 nan 0.000 0.535 59 L N 0.899 122.183 121.223 0.103 0.000 2.046 59 L HA 0.005 4.345 4.340 0.000 0.000 0.208 59 L C 2.496 179.426 176.870 0.100 0.000 1.077 59 L CA 1.300 56.219 54.840 0.131 0.000 0.747 59 L CB -0.249 41.924 42.059 0.190 0.000 0.896 59 L HN 0.058 nan 8.230 nan 0.000 0.432 60 I N -0.192 120.433 120.570 0.093 0.000 2.142 60 I HA -0.273 3.898 4.170 0.000 0.000 0.240 60 I C 2.193 178.330 176.117 0.032 0.000 1.078 60 I CA 1.320 62.663 61.300 0.071 0.000 1.343 60 I CB -1.702 36.342 38.000 0.073 0.000 1.046 60 I HN 0.284 nan 8.210 nan 0.000 0.405 61 D N 0.357 120.777 120.400 0.034 0.000 2.228 61 D HA -0.237 4.403 4.640 0.000 0.000 0.203 61 D C 2.183 178.493 176.300 0.017 0.000 0.988 61 D CA 1.062 55.074 54.000 0.022 0.000 0.864 61 D CB -0.111 40.705 40.800 0.026 0.000 0.928 61 D HN 0.500 nan 8.370 nan 0.000 0.469 62 Q N -0.203 119.614 119.800 0.028 0.000 2.033 62 Q HA -0.016 4.324 4.340 0.000 0.000 0.196 62 Q C 2.322 178.321 176.000 -0.001 0.000 0.970 62 Q CA 0.572 56.390 55.803 0.024 0.000 0.828 62 Q CB 0.020 28.787 28.738 0.049 0.000 0.895 62 Q HN 0.244 nan 8.270 nan 0.000 0.440 63 L N 0.555 121.768 121.223 -0.016 0.000 2.217 63 L HA -0.019 4.321 4.340 0.000 0.000 0.211 63 L C 1.259 178.074 176.870 -0.092 0.000 1.107 63 L CA 0.171 54.967 54.840 -0.073 0.000 0.783 63 L CB -0.188 41.792 42.059 -0.132 0.000 0.919 63 L HN 0.145 nan 8.230 nan 0.000 0.442 64 R N 1.672 122.135 120.500 -0.062 0.000 2.485 64 R HA -0.030 4.310 4.340 0.000 0.000 0.304 64 R C -2.127 174.141 176.300 -0.054 0.000 0.934 64 R CA -1.089 54.975 56.100 -0.059 0.000 1.102 64 R CB 0.146 30.428 30.300 -0.029 0.000 0.906 64 R HN -0.049 nan 8.270 nan 0.000 0.407 65 P HA 0.026 nan 4.420 nan 0.000 0.272 65 P C -0.874 176.409 177.300 -0.029 0.000 1.223 65 P CA -0.323 62.745 63.100 -0.053 0.000 0.784 65 P CB 0.631 32.292 31.700 -0.065 0.000 0.923 66 E N 2.405 122.593 120.200 -0.021 0.000 2.442 66 E HA 0.107 4.457 4.350 0.000 0.000 0.262 66 E C -1.955 174.641 176.600 -0.005 0.000 1.004 66 E CA -0.994 55.399 56.400 -0.012 0.000 0.928 66 E CB -0.648 29.046 29.700 -0.010 0.000 0.937 66 E HN 0.304 nan 8.360 nan 0.000 0.446 67 P HA 0.091 nan 4.420 nan 0.000 0.276 67 P C -1.270 176.027 177.300 -0.005 0.000 1.230 67 P CA -0.341 62.760 63.100 0.002 0.000 0.776 67 P CB 0.810 32.508 31.700 -0.002 0.000 0.888 68 V N 4.720 124.631 119.914 -0.005 0.000 2.368 68 V HA 0.230 4.350 4.120 0.000 0.000 0.266 68 V C 0.760 176.816 176.094 -0.063 0.000 1.045 68 V CA -0.422 61.854 62.300 -0.041 0.000 0.899 68 V CB -0.128 31.651 31.823 -0.073 0.000 1.006 68 V HN 0.433 nan 8.190 nan 0.000 0.470 69 I N 2.222 122.758 120.570 -0.056 0.000 2.783 69 I HA 0.906 5.076 4.170 0.000 0.000 0.312 69 I C 0.545 176.620 176.117 -0.071 0.000 0.988 69 I CA -0.794 60.472 61.300 -0.056 0.000 1.182 69 I CB 1.500 39.476 38.000 -0.039 0.000 1.368 69 I HN 0.531 nan 8.210 nan 0.000 0.511 70 A N 4.287 127.067 122.820 -0.067 0.000 2.462 70 A HA 0.546 4.867 4.320 0.000 0.000 0.243 70 A C 0.047 177.597 177.584 -0.058 0.000 1.076 70 A CA -0.239 51.757 52.037 -0.069 0.000 0.773 70 A CB 0.188 19.152 19.000 -0.060 0.000 1.010 70 A HN 0.851 nan 8.150 nan 0.000 0.493 71 R N 1.259 121.722 120.500 -0.062 0.000 2.698 71 R HA 0.466 4.807 4.340 0.000 0.000 0.275 71 R C -0.827 175.440 176.300 -0.056 0.000 1.001 71 R CA -0.602 55.465 56.100 -0.054 0.000 0.896 71 R CB 2.325 32.593 30.300 -0.054 0.000 1.218 71 R HN 0.729 nan 8.270 nan 0.000 0.462 72 S N 1.115 116.786 115.700 -0.047 0.000 2.617 72 S HA 0.213 4.683 4.470 0.000 0.000 0.269 72 S C -0.052 174.516 174.600 -0.053 0.000 1.292 72 S CA -0.504 57.667 58.200 -0.048 0.000 1.010 72 S CB 0.627 63.805 63.200 -0.037 0.000 0.944 72 S HN 0.457 nan 8.310 nan 0.000 0.536 73 N N 1.511 120.176 118.700 -0.058 0.000 2.851 73 N HA 0.356 5.096 4.740 0.000 0.000 0.248 73 N C -2.447 173.035 175.510 -0.047 0.000 1.221 73 N CA -2.122 50.890 53.050 -0.064 0.000 0.847 73 N CB 1.153 39.582 38.487 -0.098 0.000 1.150 73 N HN 0.140 nan 8.380 nan 0.000 0.507 74 P HA 0.009 nan 4.420 nan 0.000 0.225 74 P C 0.988 178.281 177.300 -0.012 0.000 1.156 74 P CA 0.813 63.901 63.100 -0.020 0.000 0.787 74 P CB 0.763 32.453 31.700 -0.016 0.000 0.802 75 Q N -0.342 119.451 119.800 -0.013 0.000 1.967 75 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 75 Q C 2.033 178.035 176.000 0.003 0.000 0.985 75 Q CA 1.255 57.059 55.803 0.001 0.000 0.839 75 Q CB -1.563 27.177 28.738 0.003 0.000 0.906 75 Q HN 0.100 nan 8.270 nan 0.000 0.423 76 L N 1.216 122.429 121.223 -0.018 0.000 2.021 76 L HA -0.243 4.097 4.340 0.000 0.000 0.215 76 L C 1.257 178.120 176.870 -0.011 0.000 1.074 76 L CA 2.090 56.918 54.840 -0.021 0.000 0.760 76 L CB -1.041 40.978 42.059 -0.068 0.000 0.889 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 D N -0.583 119.805 120.400 -0.019 0.000 2.221 77 D HA -0.171 4.469 4.640 0.000 0.000 0.204 77 D C 1.882 178.185 176.300 0.005 0.000 0.982 77 D CA 0.988 54.980 54.000 -0.014 0.000 0.857 77 D CB -0.170 40.619 40.800 -0.019 0.000 0.934 77 D HN 0.451 nan 8.370 nan 0.000 0.475 78 N N 0.253 118.961 118.700 0.013 0.000 2.109 78 N HA -0.071 4.669 4.740 0.000 0.000 0.188 78 N C 1.877 177.415 175.510 0.047 0.000 1.034 78 N CA 0.193 53.259 53.050 0.026 0.000 0.846 78 N CB -0.429 38.073 38.487 0.025 0.000 1.010 78 N HN 0.058 nan 8.380 nan 0.000 0.425 79 L N 1.642 122.900 121.223 0.057 0.000 2.010 79 L HA -0.162 4.178 4.340 0.000 0.000 0.219 79 L C 2.245 179.184 176.870 0.114 0.000 1.077 79 L CA 1.349 56.246 54.840 0.094 0.000 0.773 79 L CB -1.169 40.951 42.059 0.102 0.000 0.892 79 L HN 0.209 nan 8.230 nan 0.000 0.436 80 L N -1.319 119.947 121.223 0.072 0.000 2.191 80 L HA -0.251 4.089 4.340 0.000 0.000 0.212 80 L C 2.507 179.426 176.870 0.081 0.000 1.103 80 L CA 1.124 56.000 54.840 0.059 0.000 0.769 80 L CB -0.482 41.569 42.059 -0.013 0.000 0.908 80 L HN 0.294 nan 8.230 nan 0.000 0.438 81 K N 0.054 120.492 120.400 0.064 0.000 2.103 81 K HA -0.094 4.227 4.320 0.000 0.000 0.204 81 K C 1.919 178.563 176.600 0.074 0.000 1.052 81 K CA 1.388 57.708 56.287 0.054 0.000 0.945 81 K CB 0.139 32.659 32.500 0.034 0.000 0.722 81 K HN 0.301 nan 8.250 nan 0.000 0.443 82 S N -0.817 114.935 115.700 0.086 0.000 2.572 82 S HA 0.052 4.522 4.470 0.000 0.000 0.228 82 S C 0.132 174.790 174.600 0.096 0.000 0.963 82 S CA -0.763 57.482 58.200 0.076 0.000 0.939 82 S CB -0.403 62.828 63.200 0.053 0.000 0.804 82 S HN 0.250 nan 8.310 nan 0.000 0.480 83 Y N 2.726 123.040 120.300 0.023 0.000 2.904 83 Y HA 0.183 4.733 4.550 0.000 0.000 0.336 83 Y C 0.419 176.347 175.900 0.046 0.000 1.263 83 Y CA 0.739 58.855 58.100 0.027 0.000 1.547 83 Y CB 0.249 38.710 38.460 0.002 0.000 1.272 83 Y HN 0.423 nan 8.280 nan 0.000 0.596 84 E N 4.561 124.386 120.200 -0.626 0.000 2.352 84 E HA 0.171 4.521 4.350 0.000 0.000 0.280 84 E C -2.182 174.181 176.600 -0.395 0.000 0.930 84 E CA -0.954 55.264 56.400 -0.304 0.000 0.765 84 E CB 1.216 30.842 29.700 -0.124 0.000 1.219 84 E HN 0.598 nan 8.360 nan 0.000 0.434 85 Y N 3.538 123.744 120.300 -0.156 0.000 2.326 85 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 85 Y C -0.717 175.189 175.900 0.012 0.000 1.023 85 Y CA -0.460 57.620 58.100 -0.033 0.000 1.143 85 Y CB 0.745 39.305 38.460 0.165 0.000 1.183 85 Y HN 0.356 nan 8.280 nan 0.000 0.485 86 R N 7.559 127.667 120.500 -0.654 0.000 2.343 86 R HA 0.404 4.744 4.340 0.000 0.000 0.320 86 R C -0.839 175.051 176.300 -0.683 0.000 0.956 86 R CA -0.914 54.912 56.100 -0.456 0.000 0.836 86 R CB 1.476 31.620 30.300 -0.261 0.000 1.151 86 R HN 0.749 nan 8.270 nan 0.000 0.450 87 I N 2.239 122.642 120.570 -0.277 0.000 2.741 87 I HA -0.025 4.145 4.170 0.000 0.000 0.288 87 I C 1.138 177.191 176.117 -0.106 0.000 1.192 87 I CA 0.636 61.891 61.300 -0.075 0.000 1.426 87 I CB 0.287 38.309 38.000 0.035 0.000 1.367 87 I HN 0.661 nan 8.210 nan 0.000 0.563 88 G N 5.105 113.875 108.800 -0.048 0.000 2.454 88 G HA2 0.536 4.496 3.960 0.000 0.000 0.329 88 G HA3 0.536 4.496 3.960 0.000 0.000 0.329 88 G C -0.572 174.320 174.900 -0.014 0.000 1.177 88 G CA -0.660 44.407 45.100 -0.055 0.000 0.951 88 G HN 0.364 nan 8.290 nan 0.000 0.485 89 V N 0.812 120.715 119.914 -0.019 0.000 2.694 89 V HA 0.372 4.492 4.120 0.000 0.000 0.306 89 V C 1.648 177.736 176.094 -0.010 0.000 1.054 89 V CA 2.194 64.495 62.300 0.002 0.000 1.161 89 V CB 0.651 32.480 31.823 0.011 0.000 0.916 89 V HN 1.884 nan 8.190 nan 0.000 0.490 90 G N 3.604 112.393 108.800 -0.018 0.000 2.238 90 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 90 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 90 G C -0.073 174.716 174.900 -0.185 0.000 0.996 90 G CA -0.017 45.029 45.100 -0.090 0.000 0.632 90 G HN 0.663 nan 8.290 nan 0.000 0.503 91 D N 0.317 120.649 120.400 -0.112 0.000 2.362 91 D HA 0.515 5.155 4.640 0.000 0.000 0.242 91 D C 0.492 176.669 176.300 -0.205 0.000 1.132 91 D CA 0.102 54.012 54.000 -0.151 0.000 0.907 91 D CB 1.765 42.524 40.800 -0.069 0.000 1.195 91 D HN 0.227 nan 8.370 nan 0.000 0.429 92 V N 2.443 122.204 119.914 -0.256 0.000 2.459 92 V HA 0.293 4.414 4.120 0.000 0.000 0.295 92 V C -0.201 175.817 176.094 -0.127 0.000 1.029 92 V CA -0.856 61.338 62.300 -0.176 0.000 0.874 92 V CB 1.459 33.159 31.823 -0.205 0.000 0.985 92 V HN 0.279 nan 8.190 nan 0.000 0.438 93 L N 4.542 125.746 121.223 -0.031 0.000 2.322 93 L HA 0.567 4.907 4.340 0.000 0.000 0.279 93 L C -0.081 176.787 176.870 -0.003 0.000 1.036 93 L CA -0.185 54.635 54.840 -0.035 0.000 0.807 93 L CB 1.468 43.532 42.059 0.008 0.000 1.226 93 L HN 0.658 nan 8.230 nan 0.000 0.433 94 M N 3.437 123.020 119.600 -0.028 0.000 2.088 94 M HA 0.455 4.935 4.480 0.000 0.000 0.346 94 M C -1.377 174.921 176.300 -0.003 0.000 1.111 94 M CA -0.588 54.706 55.300 -0.010 0.000 1.017 94 M CB 0.860 33.441 32.600 -0.033 0.000 1.568 94 M HN 0.258 nan 8.290 nan 0.000 0.445 95 V N 4.837 124.772 119.914 0.035 0.000 2.311 95 V HA 0.338 4.458 4.120 0.000 0.000 0.275 95 V C -0.081 176.006 176.094 -0.011 0.000 1.022 95 V CA -0.527 61.784 62.300 0.019 0.000 0.830 95 V CB 1.087 32.953 31.823 0.072 0.000 1.012 95 V HN 0.828 nan 8.190 nan 0.000 0.452 96 T N 4.605 119.093 114.554 -0.110 0.000 2.767 96 T HA 0.547 4.897 4.350 0.000 0.000 0.288 96 T C -0.126 174.406 174.700 -0.278 0.000 0.963 96 T CA -0.355 61.564 62.100 -0.301 0.000 1.019 96 T CB 1.514 70.006 68.868 -0.628 0.000 0.923 96 T HN 0.349 nan 8.240 nan 0.000 0.468 97 V N 3.983 123.771 119.914 -0.209 0.000 2.385 97 V HA 0.241 4.361 4.120 0.000 0.000 0.277 97 V C 0.041 176.184 176.094 0.081 0.000 1.012 97 V CA -1.374 60.953 62.300 0.044 0.000 0.832 97 V CB 0.459 32.369 31.823 0.145 0.000 1.028 97 V HN 0.867 nan 8.190 nan 0.000 0.436 98 W N 2.827 124.193 121.300 0.111 0.000 2.364 98 W HA -0.009 4.651 4.660 0.000 0.000 0.343 98 W C 1.158 177.750 176.519 0.121 0.000 1.237 98 W CA 0.613 58.014 57.345 0.093 0.000 1.319 98 W CB 0.191 29.688 29.460 0.062 0.000 1.179 98 W HN 0.752 nan 8.180 nan 0.000 0.578 99 D N 0.090 120.617 120.400 0.212 0.000 3.077 99 D HA -0.229 4.411 4.640 0.000 0.000 0.217 99 D C -0.354 175.735 176.300 -0.352 0.000 1.162 99 D CA 1.585 55.569 54.000 -0.026 0.000 0.943 99 D CB -1.394 39.392 40.800 -0.024 0.000 1.122 99 D HN 0.538 nan 8.370 nan 0.000 0.413 100 H N -2.153 116.962 119.070 0.075 0.000 2.600 100 H HA 0.207 4.763 4.556 0.000 0.000 0.224 100 H C -1.905 173.440 175.328 0.028 0.000 1.413 100 H CA -1.013 55.074 56.048 0.065 0.000 1.401 100 H CB 1.118 30.940 29.762 0.101 0.000 1.772 100 H HN -0.062 nan 8.280 nan 0.000 0.528 101 P HA -0.198 nan 4.420 nan 0.000 0.222 101 P C 1.509 178.831 177.300 0.036 0.000 1.147 101 P CA 1.054 64.166 63.100 0.019 0.000 0.790 101 P CB 0.496 32.197 31.700 0.002 0.000 0.780 102 E N 0.223 120.465 120.200 0.071 0.000 2.268 102 E HA -0.103 4.247 4.350 0.000 0.000 0.195 102 E C 1.698 178.321 176.600 0.038 0.000 0.995 102 E CA 1.005 57.441 56.400 0.061 0.000 0.836 102 E CB -0.910 28.850 29.700 0.099 0.000 0.763 102 E HN 0.308 nan 8.360 nan 0.000 0.491 103 L N 0.424 121.688 121.223 0.068 0.000 2.362 103 L HA 0.061 4.401 4.340 0.000 0.000 0.204 103 L C 2.487 179.362 176.870 0.008 0.000 1.060 103 L CA 0.998 55.848 54.840 0.016 0.000 0.827 103 L CB -0.462 41.664 42.059 0.112 0.000 1.027 103 L HN 0.015 nan 8.230 nan 0.000 0.474 104 T N -0.390 114.182 114.554 0.030 0.000 2.708 104 T HA -0.121 4.229 4.350 0.000 0.000 0.266 104 T C 0.980 175.664 174.700 -0.027 0.000 1.037 104 T CA 1.907 63.997 62.100 -0.016 0.000 1.146 104 T CB -0.279 68.541 68.868 -0.079 0.000 0.865 104 T HN 0.408 nan 8.240 nan 0.000 0.435 105 T N -0.466 114.075 114.554 -0.022 0.000 3.418 105 T HA 0.328 4.679 4.350 0.000 0.000 0.315 105 T C -2.190 172.502 174.700 -0.013 0.000 1.447 105 T CA -1.299 60.791 62.100 -0.018 0.000 1.641 105 T CB 1.605 70.463 68.868 -0.017 0.000 0.904 105 T HN 0.084 nan 8.240 nan 0.000 0.640 106 P HA 0.092 nan 4.420 nan 0.000 0.219 106 P C 1.053 178.341 177.300 -0.021 0.000 1.150 106 P CA 0.572 63.653 63.100 -0.032 0.000 0.814 106 P CB 0.102 31.764 31.700 -0.064 0.000 0.787 107 A N -0.600 122.212 122.820 -0.013 0.000 2.507 107 A HA 0.588 4.908 4.320 0.000 0.000 0.270 107 A C 0.946 178.541 177.584 0.019 0.000 1.318 107 A CA 0.246 52.283 52.037 -0.001 0.000 0.924 107 A CB -0.741 18.259 19.000 0.000 0.000 1.061 107 A HN 0.387 nan 8.150 nan 0.000 0.516 108 G N -0.806 108.005 108.800 0.017 0.000 2.660 108 G HA2 -0.154 3.806 3.960 0.000 0.000 0.247 108 G HA3 -0.154 3.806 3.960 0.000 0.000 0.247 108 G C -0.016 174.909 174.900 0.042 0.000 1.328 108 G CA 0.147 45.266 45.100 0.033 0.000 0.884 108 G HN 0.274 nan 8.290 nan 0.000 0.531 109 Q N -1.433 118.404 119.800 0.061 0.000 2.350 109 Q HA 0.297 4.637 4.340 0.000 0.000 0.225 109 Q C 1.930 177.970 176.000 0.066 0.000 0.878 109 Q CA 1.023 56.852 55.803 0.045 0.000 0.935 109 Q CB 0.240 28.997 28.738 0.031 0.000 1.099 109 Q HN 0.627 nan 8.270 nan 0.000 0.527 110 Y N 1.068 121.365 120.300 -0.005 0.000 2.220 110 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 110 Y C 0.302 176.203 175.900 0.000 0.000 1.129 110 Y CA 0.714 58.813 58.100 -0.002 0.000 1.161 110 Y CB 0.443 38.902 38.460 -0.001 0.000 0.997 110 Y HN -0.142 nan 8.280 nan 0.000 0.522 111 R N 1.555 122.205 120.500 0.250 0.000 2.594 111 R HA 0.114 4.455 4.340 0.000 0.000 0.272 111 R C 0.579 176.899 176.300 0.032 0.000 1.074 111 R CA 0.318 56.523 56.100 0.174 0.000 1.105 111 R CB 0.608 31.003 30.300 0.158 0.000 1.008 111 R HN 0.337 nan 8.270 nan 0.000 0.472 112 S N 1.440 117.150 115.700 0.017 0.000 2.566 112 S HA 0.016 4.486 4.470 0.000 0.000 0.280 112 S C 1.359 175.965 174.600 0.009 0.000 1.343 112 S CA -0.092 58.102 58.200 -0.010 0.000 1.036 112 S CB 1.389 64.588 63.200 -0.002 0.000 0.866 112 S HN 0.698 nan 8.310 nan 0.000 0.526 113 A N 2.394 125.210 122.820 -0.007 0.000 1.908 113 A HA -0.059 4.261 4.320 0.000 0.000 0.218 113 A C 2.542 180.138 177.584 0.020 0.000 1.181 113 A CA 2.041 54.077 52.037 -0.001 0.000 0.627 113 A CB -1.645 17.343 19.000 -0.020 0.000 0.818 113 A HN 1.540 nan 8.150 nan 0.000 0.445 114 S N -0.565 115.142 115.700 0.011 0.000 2.474 114 S HA -0.107 4.363 4.470 0.000 0.000 0.235 114 S C 0.921 175.577 174.600 0.093 0.000 0.997 114 S CA 1.393 59.602 58.200 0.016 0.000 0.949 114 S CB -0.343 62.841 63.200 -0.028 0.000 0.766 114 S HN 0.453 nan 8.310 nan 0.000 0.517 115 D N 1.265 121.721 120.400 0.094 0.000 2.339 115 D HA 0.125 4.766 4.640 0.000 0.000 0.217 115 D C 1.196 177.573 176.300 0.127 0.000 1.050 115 D CA 1.175 55.255 54.000 0.134 0.000 0.856 115 D CB 0.546 41.408 40.800 0.102 0.000 0.922 115 D HN 0.710 nan 8.370 nan 0.000 0.518 116 T N -3.094 111.523 114.554 0.104 0.000 3.337 116 T HA 0.447 4.797 4.350 0.000 0.000 0.299 116 T C 0.849 175.598 174.700 0.082 0.000 0.998 116 T CA -0.470 61.675 62.100 0.074 0.000 0.948 116 T CB 0.458 69.351 68.868 0.041 0.000 1.170 116 T HN -0.040 nan 8.240 nan 0.000 0.508 117 G N 1.267 110.153 108.800 0.144 0.000 2.509 117 G HA2 0.491 4.451 3.960 0.000 0.000 0.269 117 G HA3 0.491 4.451 3.960 0.000 0.000 0.269 117 G C -0.541 174.483 174.900 0.206 0.000 1.416 117 G CA -0.926 44.261 45.100 0.145 0.000 1.052 117 G HN 0.462 nan 8.290 nan 0.000 0.542 118 N N 0.001 118.831 118.700 0.216 0.000 2.479 118 N HA 0.158 4.898 4.740 0.000 0.000 0.261 118 N C -1.331 174.377 175.510 0.330 0.000 0.979 118 N CA -0.399 52.799 53.050 0.246 0.000 0.930 118 N CB 1.744 40.343 38.487 0.188 0.000 1.172 118 N HN 0.314 nan 8.380 nan 0.000 0.499 119 W N 1.398 122.712 121.300 0.024 0.000 2.216 119 W HA 0.169 4.829 4.660 0.000 0.000 0.326 119 W C 0.476 177.011 176.519 0.026 0.000 1.319 119 W CA -0.603 56.752 57.345 0.017 0.000 1.213 119 W CB 0.288 29.757 29.460 0.014 0.000 1.171 119 W HN 0.091 nan 8.180 nan 0.000 0.557 120 V N 5.658 125.683 119.914 0.186 0.000 2.372 120 V HA 0.037 4.157 4.120 0.000 0.000 0.261 120 V C 0.416 176.591 176.094 0.134 0.000 1.055 120 V CA -0.695 61.678 62.300 0.121 0.000 0.930 120 V CB -1.005 30.850 31.823 0.054 0.000 1.031 120 V HN 0.486 nan 8.190 nan 0.000 0.479 121 N N 2.513 121.298 118.700 0.141 0.000 2.347 121 N HA 0.102 4.842 4.740 0.000 0.000 0.253 121 N C 1.560 177.121 175.510 0.086 0.000 1.274 121 N CA 0.279 53.407 53.050 0.130 0.000 0.941 121 N CB 0.429 38.983 38.487 0.111 0.000 1.200 121 N HN 0.687 nan 8.380 nan 0.000 0.514 122 S N -0.175 115.570 115.700 0.076 0.000 2.402 122 S HA -0.224 4.246 4.470 0.000 0.000 0.233 122 S C 1.078 175.704 174.600 0.042 0.000 1.030 122 S CA 1.564 59.797 58.200 0.054 0.000 1.003 122 S CB -0.423 62.807 63.200 0.050 0.000 0.813 122 S HN 0.794 nan 8.310 nan 0.000 0.477 123 D N 0.654 121.081 120.400 0.045 0.000 2.328 123 D HA 0.221 4.861 4.640 0.000 0.000 0.226 123 D C 1.366 177.689 176.300 0.038 0.000 1.066 123 D CA 0.515 54.538 54.000 0.038 0.000 0.861 123 D CB -0.819 40.004 40.800 0.039 0.000 0.912 123 D HN 0.587 nan 8.370 nan 0.000 0.521 124 G N 0.362 109.187 108.800 0.042 0.000 2.175 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 124 G C 0.512 175.437 174.900 0.042 0.000 0.979 124 G CA 0.966 46.087 45.100 0.034 0.000 0.663 124 G HN 0.795 nan 8.290 nan 0.000 0.533 125 T N -1.270 113.317 114.554 0.057 0.000 2.912 125 T HA 0.769 5.119 4.350 0.000 0.000 0.280 125 T C 0.492 175.248 174.700 0.092 0.000 0.989 125 T CA -0.350 61.790 62.100 0.066 0.000 0.995 125 T CB 2.345 71.257 68.868 0.072 0.000 1.077 125 T HN 1.283 nan 8.240 nan 0.000 0.531 126 I N -1.858 118.771 120.570 0.098 0.000 2.910 126 I HA 0.796 4.966 4.170 0.000 0.000 0.310 126 I C -0.913 175.302 176.117 0.164 0.000 1.043 126 I CA -1.615 59.768 61.300 0.139 0.000 1.053 126 I CB 1.668 39.746 38.000 0.131 0.000 1.242 126 I HN 0.618 nan 8.210 nan 0.000 0.452 127 F N 3.844 123.823 119.950 0.049 0.000 2.408 127 F HA 0.558 5.085 4.527 0.000 0.000 0.344 127 F C -1.360 174.469 175.800 0.049 0.000 1.112 127 F CA -0.378 57.635 58.000 0.021 0.000 1.096 127 F CB 0.844 39.820 39.000 -0.041 0.000 1.129 127 F HN 0.474 nan 8.300 nan 0.000 0.486 128 Y N 7.036 126.746 120.300 -0.985 0.000 2.462 128 Y HA 0.484 5.034 4.550 0.000 0.000 0.346 128 Y C -2.340 172.783 175.900 -1.294 0.000 0.976 128 Y CA -2.717 54.865 58.100 -0.863 0.000 1.044 128 Y CB 1.728 39.935 38.460 -0.422 0.000 1.230 128 Y HN 0.475 nan 8.280 nan 0.000 0.455 129 P HA -0.067 nan 4.420 nan 0.000 0.263 129 P C -0.766 176.036 177.300 -0.830 0.000 1.175 129 P CA 1.251 63.726 63.100 -1.042 0.000 0.761 129 P CB 0.154 31.116 31.700 -1.230 0.000 0.794 130 Y N 0.304 120.389 120.300 -0.357 0.000 2.884 130 Y HA -0.309 4.241 4.550 0.000 0.000 0.483 130 Y C 1.699 177.284 175.900 -0.525 0.000 1.209 130 Y CA 1.556 59.292 58.100 -0.607 0.000 2.681 130 Y CB -2.543 35.210 38.460 -1.179 0.000 0.894 130 Y HN 0.490 nan 8.280 nan 0.000 0.529 131 I N -1.494 118.933 120.570 -0.238 0.000 3.427 131 I HA 0.547 4.717 4.170 0.000 0.000 0.288 131 I C 1.641 177.700 176.117 -0.098 0.000 1.249 131 I CA 0.926 62.171 61.300 -0.092 0.000 1.421 131 I CB 0.014 37.992 38.000 -0.036 0.000 1.086 131 I HN 0.599 nan 8.210 nan 0.000 0.448 132 G N 2.477 111.114 108.800 -0.271 0.000 2.547 132 G HA2 -0.291 3.669 3.960 0.000 0.000 0.271 132 G HA3 -0.291 3.669 3.960 0.000 0.000 0.271 132 G C -0.328 174.515 174.900 -0.095 0.000 1.209 132 G CA 0.116 45.117 45.100 -0.165 0.000 0.959 132 G HN 0.513 nan 8.290 nan 0.000 0.563 133 K N 0.140 120.602 120.400 0.103 0.000 2.368 133 K HA 0.458 4.778 4.320 0.000 0.000 0.282 133 K C -0.267 176.358 176.600 0.041 0.000 1.035 133 K CA -0.104 56.246 56.287 0.104 0.000 0.973 133 K CB 1.518 34.096 32.500 0.131 0.000 0.957 133 K HN 0.454 nan 8.250 nan 0.000 0.474 134 V N 2.965 122.899 119.914 0.033 0.000 2.487 134 V HA 0.092 4.213 4.120 0.000 0.000 0.298 134 V C -0.285 175.824 176.094 0.024 0.000 1.028 134 V CA -1.010 61.298 62.300 0.012 0.000 0.860 134 V CB 1.441 33.253 31.823 -0.018 0.000 0.991 134 V HN 0.675 nan 8.190 nan 0.000 0.427 135 Q N 3.577 123.388 119.800 0.019 0.000 2.313 135 Q HA 0.396 4.737 4.340 0.000 0.000 0.266 135 Q C 0.193 176.198 176.000 0.009 0.000 0.989 135 Q CA 0.625 56.439 55.803 0.018 0.000 0.890 135 Q CB 1.520 30.267 28.738 0.015 0.000 1.200 135 Q HN 0.825 nan 8.270 nan 0.000 0.396 136 V N 1.077 120.998 119.914 0.012 0.000 3.332 136 V HA 0.594 4.714 4.120 0.000 0.000 0.263 136 V C 0.466 176.559 176.094 -0.002 0.000 1.562 136 V CA 0.303 62.607 62.300 0.006 0.000 1.040 136 V CB -0.323 31.508 31.823 0.013 0.000 0.857 136 V HN 0.744 nan 8.190 nan 0.000 0.428 137 A N 1.151 123.970 122.820 -0.002 0.000 2.520 137 A HA 0.512 4.832 4.320 0.000 0.000 0.245 137 A C 1.651 179.215 177.584 -0.032 0.000 1.072 137 A CA 1.035 53.062 52.037 -0.018 0.000 0.761 137 A CB -0.778 18.215 19.000 -0.011 0.000 1.004 137 A HN 2.227 nan 8.150 nan 0.000 0.499 138 G N 1.823 110.586 108.800 -0.062 0.000 2.176 138 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 138 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 138 G C 0.354 175.217 174.900 -0.063 0.000 0.979 138 G CA 0.735 45.793 45.100 -0.071 0.000 0.641 138 G HN 0.810 nan 8.290 nan 0.000 0.530 139 K N 0.663 121.035 120.400 -0.046 0.000 2.132 139 K HA 0.615 4.935 4.320 0.000 0.000 0.241 139 K C 0.566 177.155 176.600 -0.018 0.000 1.000 139 K CA 0.148 56.419 56.287 -0.026 0.000 0.911 139 K CB 1.071 33.564 32.500 -0.011 0.000 1.093 139 K HN 0.329 nan 8.250 nan 0.000 0.460 140 T N -2.677 111.880 114.554 0.004 0.000 2.929 140 T HA 0.168 4.518 4.350 0.000 0.000 0.284 140 T C 1.536 176.267 174.700 0.052 0.000 1.014 140 T CA -0.913 61.210 62.100 0.039 0.000 1.051 140 T CB 1.191 70.079 68.868 0.034 0.000 1.028 140 T HN 0.328 nan 8.240 nan 0.000 0.485 141 V N 0.689 120.654 119.914 0.085 0.000 2.370 141 V HA -0.202 3.918 4.120 0.000 0.000 0.252 141 V C 2.451 178.571 176.094 0.043 0.000 1.068 141 V CA 2.113 64.453 62.300 0.066 0.000 1.061 141 V CB -1.867 30.006 31.823 0.083 0.000 0.656 141 V HN 0.890 nan 8.190 nan 0.000 0.455 142 S N -0.410 115.318 115.700 0.046 0.000 2.345 142 S HA -0.223 4.247 4.470 0.000 0.000 0.220 142 S C 2.022 176.633 174.600 0.019 0.000 1.031 142 S CA 1.784 60.004 58.200 0.033 0.000 0.996 142 S CB -0.407 62.814 63.200 0.036 0.000 0.882 142 S HN 0.701 nan 8.310 nan 0.000 0.445 143 Q N 0.519 120.329 119.800 0.016 0.000 2.029 143 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 143 Q C 2.281 178.280 176.000 -0.002 0.000 0.999 143 Q CA 1.943 57.750 55.803 0.006 0.000 0.857 143 Q CB -0.520 28.221 28.738 0.004 0.000 0.926 143 Q HN 0.344 nan 8.270 nan 0.000 0.415 144 V N 0.633 120.546 119.914 -0.001 0.000 2.332 144 V HA -0.329 3.791 4.120 0.000 0.000 0.248 144 V C 2.303 178.377 176.094 -0.032 0.000 1.055 144 V CA 2.243 64.532 62.300 -0.017 0.000 1.038 144 V CB -0.686 31.129 31.823 -0.013 0.000 0.651 144 V HN 0.359 nan 8.190 nan 0.000 0.450 145 R N -0.080 120.411 120.500 -0.015 0.000 2.080 145 R HA -0.232 4.108 4.340 0.000 0.000 0.236 145 R C 2.425 178.713 176.300 -0.020 0.000 1.137 145 R CA 2.151 58.242 56.100 -0.016 0.000 0.943 145 R CB -0.275 30.035 30.300 0.017 0.000 0.846 145 R HN 0.623 nan 8.270 nan 0.000 0.431 146 Q N 0.129 119.924 119.800 -0.008 0.000 2.050 146 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 146 Q C 1.878 177.868 176.000 -0.018 0.000 0.980 146 Q CA 1.603 57.401 55.803 -0.008 0.000 0.840 146 Q CB -0.267 28.471 28.738 -0.001 0.000 0.898 146 Q HN 0.390 nan 8.270 nan 0.000 0.424 147 D N 0.982 121.368 120.400 -0.023 0.000 2.126 147 D HA -0.181 4.459 4.640 0.000 0.000 0.190 147 D C 1.682 177.952 176.300 -0.050 0.000 1.001 147 D CA 1.257 55.240 54.000 -0.028 0.000 0.841 147 D CB -0.154 40.630 40.800 -0.027 0.000 0.949 147 D HN 0.216 nan 8.370 nan 0.000 0.446 148 I N -0.048 120.468 120.570 -0.090 0.000 2.394 148 I HA -0.209 3.961 4.170 0.000 0.000 0.251 148 I C 2.296 178.349 176.117 -0.107 0.000 1.136 148 I CA 0.959 62.165 61.300 -0.157 0.000 1.425 148 I CB -0.257 37.560 38.000 -0.306 0.000 1.079 148 I HN 0.033 nan 8.210 nan 0.000 0.425 149 T N 0.204 114.721 114.554 -0.062 0.000 2.643 149 T HA -0.194 4.156 4.350 0.000 0.000 0.264 149 T C 2.145 176.844 174.700 -0.001 0.000 1.045 149 T CA 1.952 64.038 62.100 -0.023 0.000 1.155 149 T CB -0.424 68.443 68.868 -0.002 0.000 0.863 149 T HN 0.535 nan 8.240 nan 0.000 0.420 150 S N 2.300 118.000 115.700 -0.001 0.000 2.365 150 S HA -0.217 4.253 4.470 0.000 0.000 0.225 150 S C 2.101 176.717 174.600 0.028 0.000 1.039 150 S CA 1.207 59.414 58.200 0.011 0.000 1.033 150 S CB -0.505 62.699 63.200 0.007 0.000 0.887 150 S HN 0.458 nan 8.310 nan 0.000 0.447 151 R N 0.112 120.627 120.500 0.026 0.000 2.096 151 R HA 0.113 4.453 4.340 0.000 0.000 0.235 151 R C 2.092 178.468 176.300 0.126 0.000 1.127 151 R CA 1.120 57.257 56.100 0.062 0.000 0.968 151 R CB -0.560 29.761 30.300 0.035 0.000 0.861 151 R HN 0.337 nan 8.270 nan 0.000 0.440 152 L N 0.853 122.127 121.223 0.086 0.000 2.551 152 L HA -0.032 4.308 4.340 0.000 0.000 0.228 152 L C 1.507 178.474 176.870 0.160 0.000 1.153 152 L CA 1.669 56.589 54.840 0.133 0.000 0.851 152 L CB -0.459 41.622 42.059 0.036 0.000 0.959 152 L HN 0.075 nan 8.230 nan 0.000 0.451 153 T N -1.793 112.820 114.554 0.099 0.000 2.904 153 T HA -0.166 4.184 4.350 0.000 0.000 0.267 153 T C 1.820 176.529 174.700 0.014 0.000 1.059 153 T CA 1.617 63.747 62.100 0.049 0.000 1.137 153 T CB -0.206 68.676 68.868 0.023 0.000 0.879 153 T HN 0.517 nan 8.240 nan 0.000 0.467 154 T N 0.128 114.680 114.554 -0.003 0.000 2.929 154 T HA -0.115 4.235 4.350 0.000 0.000 0.271 154 T C 1.396 175.846 174.700 -0.416 0.000 1.085 154 T CA 1.022 62.988 62.100 -0.224 0.000 1.125 154 T CB -0.412 68.262 68.868 -0.323 0.000 0.874 154 T HN 0.570 nan 8.240 nan 0.000 0.494 155 Y N 1.148 121.409 120.300 -0.065 0.000 2.535 155 Y HA 0.476 5.026 4.550 0.000 0.000 0.266 155 Y C 1.075 176.894 175.900 -0.136 0.000 1.088 155 Y CA -0.749 57.268 58.100 -0.138 0.000 1.285 155 Y CB 0.573 38.898 38.460 -0.225 0.000 1.166 155 Y HN 0.327 nan 8.280 nan 0.000 0.525 156 I N -2.064 118.528 120.570 0.037 0.000 2.802 156 I HA 0.424 4.594 4.170 0.000 0.000 0.298 156 I C -0.819 175.311 176.117 0.020 0.000 1.176 156 I CA -1.190 60.111 61.300 0.002 0.000 1.025 156 I CB 2.294 40.247 38.000 -0.079 0.000 1.243 156 I HN -0.121 nan 8.210 nan 0.000 0.424 157 E N 3.069 123.290 120.200 0.036 0.000 2.324 157 E HA 0.207 4.557 4.350 0.000 0.000 0.271 157 E C -0.169 176.463 176.600 0.054 0.000 1.028 157 E CA 0.102 56.523 56.400 0.035 0.000 0.890 157 E CB 0.576 30.295 29.700 0.032 0.000 1.004 157 E HN 0.758 nan 8.360 nan 0.000 0.431 158 S N 2.891 118.615 115.700 0.040 0.000 3.667 158 S HA -0.114 4.356 4.470 0.000 0.000 0.405 158 S C -2.439 172.201 174.600 0.067 0.000 0.913 158 S CA 0.037 58.263 58.200 0.044 0.000 1.288 158 S CB -1.373 61.851 63.200 0.041 0.000 0.905 158 S HN 0.598 nan 8.310 nan 0.000 0.550 159 P HA 0.202 nan 4.420 nan 0.000 0.266 159 P C -0.205 177.155 177.300 0.100 0.000 1.215 159 P CA 0.236 63.382 63.100 0.077 0.000 0.763 159 P CB 0.385 32.111 31.700 0.044 0.000 0.806 160 Q N 2.568 122.470 119.800 0.170 0.000 2.368 160 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 160 Q C -0.580 175.639 176.000 0.366 0.000 0.980 160 Q CA -0.452 55.473 55.803 0.203 0.000 0.887 160 Q CB 1.493 30.339 28.738 0.181 0.000 1.221 160 Q HN 0.167 nan 8.270 nan 0.000 0.458 161 V N 2.373 122.454 119.914 0.279 0.000 2.623 161 V HA 0.355 4.475 4.120 0.000 0.000 0.304 161 V C -0.579 175.677 176.094 0.270 0.000 1.054 161 V CA -0.821 61.631 62.300 0.254 0.000 0.882 161 V CB 2.367 34.232 31.823 0.071 0.000 1.002 161 V HN 0.593 nan 8.190 nan 0.000 0.424 162 D N 2.493 123.087 120.400 0.323 0.000 2.467 162 D HA 0.818 5.458 4.640 0.000 0.000 0.245 162 D C -1.335 175.013 176.300 0.079 0.000 1.038 162 D CA -0.376 53.767 54.000 0.238 0.000 1.038 162 D CB 2.443 43.490 40.800 0.411 0.000 1.278 162 D HN 0.292 nan 8.370 nan 0.000 0.564 163 V N 1.073 121.024 119.914 0.062 0.000 2.789 163 V HA 0.490 4.610 4.120 0.000 0.000 0.300 163 V C -0.503 175.605 176.094 0.023 0.000 1.184 163 V CA -0.629 61.681 62.300 0.016 0.000 0.930 163 V CB 1.545 33.365 31.823 -0.004 0.000 1.041 163 V HN 0.774 nan 8.190 nan 0.000 0.430 164 S N 4.620 120.319 115.700 -0.002 0.000 2.811 164 S HA 0.778 5.249 4.470 0.000 0.000 0.311 164 S C -0.949 173.595 174.600 -0.093 0.000 1.152 164 S CA -0.941 57.249 58.200 -0.017 0.000 0.864 164 S CB 2.009 65.209 63.200 0.000 0.000 1.226 164 S HN 0.377 nan 8.310 nan 0.000 0.541 165 I N 1.871 122.322 120.570 -0.199 0.000 2.287 165 I HA 0.370 4.540 4.170 0.000 0.000 0.290 165 I C 1.331 177.198 176.117 -0.417 0.000 1.069 165 I CA -0.809 60.208 61.300 -0.471 0.000 1.237 165 I CB -0.060 37.224 38.000 -1.194 0.000 1.418 165 I HN 0.941 nan 8.210 nan 0.000 0.481 166 A N 5.308 127.971 122.820 -0.261 0.000 2.015 166 A HA 0.379 4.699 4.320 0.000 0.000 0.219 166 A C 1.080 178.544 177.584 -0.201 0.000 1.163 166 A CA 1.140 53.076 52.037 -0.168 0.000 0.646 166 A CB 0.095 19.043 19.000 -0.088 0.000 0.806 166 A HN 0.760 nan 8.150 nan 0.000 0.448 167 A N -1.139 121.485 122.820 -0.326 0.000 2.456 167 A HA 0.606 4.926 4.320 0.000 0.000 0.288 167 A C -1.187 176.190 177.584 -0.345 0.000 1.042 167 A CA -0.513 51.372 52.037 -0.252 0.000 0.738 167 A CB 0.322 19.194 19.000 -0.213 0.000 1.266 167 A HN 0.175 nan 8.150 nan 0.000 0.407 168 F N 2.592 122.469 119.950 -0.120 0.000 2.406 168 F HA 0.398 4.925 4.527 0.000 0.000 0.358 168 F C 1.494 177.250 175.800 -0.073 0.000 1.161 168 F CA 0.058 57.989 58.000 -0.114 0.000 1.185 168 F CB 0.967 39.861 39.000 -0.178 0.000 1.421 168 F HN 0.723 nan 8.300 nan 0.000 0.576 169 R N 0.115 120.642 120.500 0.046 0.000 2.342 169 R HA 0.006 4.346 4.340 0.000 0.000 0.204 169 R C 2.167 178.482 176.300 0.025 0.000 0.882 169 R CA 0.926 57.023 56.100 -0.005 0.000 1.041 169 R CB 0.173 30.402 30.300 -0.119 0.000 1.188 169 R HN 0.579 nan 8.270 nan 0.000 0.598 170 S N 1.120 116.853 115.700 0.055 0.000 2.355 170 S HA -0.121 4.349 4.470 0.000 0.000 0.222 170 S C 0.873 175.482 174.600 0.016 0.000 1.031 170 S CA 0.652 58.867 58.200 0.026 0.000 0.993 170 S CB -0.105 63.108 63.200 0.021 0.000 0.859 170 S HN 0.212 nan 8.310 nan 0.000 0.453 171 Q N 1.341 121.196 119.800 0.091 0.000 2.306 171 Q HA 0.728 5.068 4.340 0.000 0.000 0.265 171 Q C -0.728 175.338 176.000 0.110 0.000 1.022 171 Q CA -0.815 55.042 55.803 0.091 0.000 0.853 171 Q CB 2.007 30.822 28.738 0.129 0.000 1.327 171 Q HN 0.559 nan 8.270 nan 0.000 0.449 172 K N -1.255 119.191 120.400 0.075 0.000 2.617 172 K HA 0.733 5.053 4.320 0.000 0.000 0.293 172 K C -1.565 174.928 176.600 -0.178 0.000 1.034 172 K CA -0.854 55.388 56.287 -0.075 0.000 0.884 172 K CB 1.175 33.570 32.500 -0.174 0.000 1.541 172 K HN 0.333 nan 8.250 nan 0.000 0.409 173 V N 1.003 120.743 119.914 -0.290 0.000 2.760 173 V HA 0.361 4.481 4.120 0.000 0.000 0.309 173 V C -1.676 174.216 176.094 -0.337 0.000 1.077 173 V CA -0.893 61.255 62.300 -0.253 0.000 0.910 173 V CB 1.514 33.292 31.823 -0.074 0.000 1.008 173 V HN 0.675 nan 8.190 nan 0.000 0.424 174 Y N 2.703 123.050 120.300 0.077 0.000 2.367 174 Y HA 0.557 5.108 4.550 0.000 0.000 0.342 174 Y C 0.177 176.126 175.900 0.081 0.000 0.979 174 Y CA -0.806 57.339 58.100 0.074 0.000 1.161 174 Y CB 1.443 39.948 38.460 0.074 0.000 1.155 174 Y HN 0.348 nan 8.280 nan 0.000 0.503 175 V N 4.635 124.657 119.914 0.179 0.000 2.293 175 V HA 0.436 4.556 4.120 0.000 0.000 0.275 175 V C -0.188 175.992 176.094 0.144 0.000 1.021 175 V CA -0.532 61.848 62.300 0.133 0.000 0.815 175 V CB 0.562 32.425 31.823 0.067 0.000 1.025 175 V HN 0.882 nan 8.190 nan 0.000 0.448 176 T N 1.471 116.138 114.554 0.187 0.000 2.907 176 T HA 0.968 5.318 4.350 0.000 0.000 0.290 176 T C 0.318 175.111 174.700 0.155 0.000 1.066 176 T CA -0.106 62.117 62.100 0.206 0.000 1.012 176 T CB 2.136 71.178 68.868 0.290 0.000 1.184 176 T HN 1.296 nan 8.240 nan 0.000 0.522 177 G N 0.719 109.590 108.800 0.119 0.000 2.384 177 G HA2 -0.016 3.944 3.960 0.000 0.000 0.204 177 G HA3 -0.016 3.944 3.960 0.000 0.000 0.204 177 G C -1.295 173.562 174.900 -0.072 0.000 1.237 177 G CA -0.900 44.148 45.100 -0.087 0.000 1.060 177 G HN 0.662 nan 8.290 nan 0.000 0.514 178 E N 1.150 121.264 120.200 -0.143 0.000 1.999 178 E HA 0.368 4.718 4.350 0.000 0.000 0.296 178 E C 0.701 177.259 176.600 -0.070 0.000 1.187 178 E CA 0.456 56.806 56.400 -0.083 0.000 1.229 178 E CB 0.125 29.771 29.700 -0.090 0.000 1.131 178 E HN 1.266 nan 8.360 nan 0.000 0.478 179 V N -2.798 117.090 119.914 -0.042 0.000 3.001 179 V HA 0.717 4.837 4.120 0.000 0.000 0.314 179 V C 1.280 177.363 176.094 -0.018 0.000 1.099 179 V CA -0.512 61.771 62.300 -0.029 0.000 0.989 179 V CB 1.652 33.465 31.823 -0.017 0.000 1.040 179 V HN 0.236 nan 8.190 nan 0.000 0.434 180 A N 2.500 125.308 122.820 -0.019 0.000 1.859 180 A HA -0.154 4.166 4.320 0.000 0.000 0.218 180 A C 0.940 178.522 177.584 -0.004 0.000 1.209 180 A CA 2.313 54.341 52.037 -0.015 0.000 0.639 180 A CB -1.196 17.794 19.000 -0.018 0.000 0.835 180 A HN 1.018 nan 8.150 nan 0.000 0.450 181 N N -0.274 118.426 118.700 0.001 0.000 2.518 181 N HA 0.430 5.170 4.740 0.000 0.000 0.254 181 N C -1.286 174.236 175.510 0.021 0.000 0.979 181 N CA -0.265 52.791 53.050 0.010 0.000 0.930 181 N CB 1.734 40.225 38.487 0.007 0.000 1.152 181 N HN 0.197 nan 8.380 nan 0.000 0.505 182 S N 1.228 116.947 115.700 0.032 0.000 2.548 182 S HA 0.718 5.188 4.470 0.000 0.000 0.277 182 S C 0.663 175.299 174.600 0.060 0.000 1.315 182 S CA -0.456 57.776 58.200 0.053 0.000 1.050 182 S CB 1.201 64.441 63.200 0.067 0.000 0.918 182 S HN 0.747 nan 8.310 nan 0.000 0.497 183 G N 1.761 110.607 108.800 0.076 0.000 2.322 183 G HA2 0.298 4.258 3.960 0.000 0.000 0.295 183 G HA3 0.298 4.258 3.960 0.000 0.000 0.295 183 G C -1.866 173.086 174.900 0.086 0.000 1.369 183 G CA -1.097 44.053 45.100 0.083 0.000 0.821 183 G HN 0.537 nan 8.290 nan 0.000 0.536 184 K N 0.176 120.623 120.400 0.078 0.000 2.258 184 K HA 0.427 4.747 4.320 0.000 0.000 0.264 184 K C -0.313 176.269 176.600 -0.031 0.000 1.007 184 K CA 0.077 56.361 56.287 -0.005 0.000 0.941 184 K CB 0.710 33.200 32.500 -0.017 0.000 0.966 184 K HN 0.487 nan 8.250 nan 0.000 0.480 185 Q N 0.601 120.355 119.800 -0.075 0.000 2.285 185 Q HA 0.353 4.693 4.340 0.000 0.000 0.269 185 Q C -1.233 174.719 176.000 -0.079 0.000 1.030 185 Q CA -0.790 54.974 55.803 -0.064 0.000 0.788 185 Q CB 2.270 30.973 28.738 -0.057 0.000 1.266 185 Q HN 0.717 nan 8.270 nan 0.000 0.438 186 A N 3.451 126.228 122.820 -0.072 0.000 2.450 186 A HA 0.262 4.582 4.320 0.000 0.000 0.255 186 A C 0.159 177.680 177.584 -0.104 0.000 1.096 186 A CA -0.359 51.641 52.037 -0.061 0.000 0.778 186 A CB 0.159 19.137 19.000 -0.036 0.000 1.031 186 A HN 0.597 nan 8.150 nan 0.000 0.494 187 I N 2.791 123.356 120.570 -0.008 0.000 2.648 187 I HA 0.202 4.372 4.170 0.000 0.000 0.284 187 I C 1.271 177.327 176.117 -0.102 0.000 1.153 187 I CA 1.136 62.466 61.300 0.051 0.000 1.426 187 I CB 0.104 38.249 38.000 0.242 0.000 1.381 187 I HN 0.966 nan 8.210 nan 0.000 0.571 188 T N 2.435 116.831 114.554 -0.264 0.000 2.587 188 T HA 0.237 4.587 4.350 0.000 0.000 0.282 188 T C 0.820 175.329 174.700 -0.318 0.000 1.018 188 T CA -0.606 60.885 62.100 -1.015 0.000 1.120 188 T CB 0.859 68.722 68.868 -1.676 0.000 1.538 188 T HN 0.503 nan 8.240 nan 0.000 0.480 189 N N -0.106 118.355 118.700 -0.397 0.000 2.494 189 N HA 0.071 4.812 4.740 0.000 0.000 0.182 189 N C 0.086 175.631 175.510 0.058 0.000 1.076 189 N CA 0.180 53.294 53.050 0.106 0.000 0.908 189 N CB -0.452 38.114 38.487 0.130 0.000 0.967 189 N HN 0.535 nan 8.380 nan 0.000 0.449 190 I N 1.598 122.056 120.570 -0.187 0.000 2.385 190 I HA 0.319 4.489 4.170 0.000 0.000 0.294 190 I C -2.175 173.592 176.117 -0.584 0.000 0.988 190 I CA -2.556 58.559 61.300 -0.308 0.000 1.265 190 I CB 1.530 39.379 38.000 -0.252 0.000 1.388 190 I HN -0.142 nan 8.210 nan 0.000 0.480 191 P HA 0.123 nan 4.420 nan 0.000 0.268 191 P C -1.013 175.998 177.300 -0.483 0.000 1.205 191 P CA -0.275 62.176 63.100 -1.082 0.000 0.771 191 P CB 0.514 31.701 31.700 -0.856 0.000 0.858 192 L N 3.753 124.770 121.223 -0.343 0.000 2.324 192 L HA 0.392 4.732 4.340 0.000 0.000 0.274 192 L C 0.115 176.884 176.870 -0.167 0.000 1.012 192 L CA -0.096 54.619 54.840 -0.209 0.000 0.859 192 L CB 0.353 42.320 42.059 -0.154 0.000 1.224 192 L HN 0.399 nan 8.230 nan 0.000 0.429 193 T N 0.562 115.032 114.554 -0.140 0.000 2.902 193 T HA 0.359 4.709 4.350 0.000 0.000 0.280 193 T C 1.467 176.137 174.700 -0.050 0.000 0.992 193 T CA -0.379 61.667 62.100 -0.091 0.000 1.015 193 T CB 1.292 70.108 68.868 -0.088 0.000 1.044 193 T HN 0.200 nan 8.240 nan 0.000 0.520 194 V N 1.400 121.311 119.914 -0.005 0.000 2.277 194 V HA -0.250 3.870 4.120 0.000 0.000 0.253 194 V C 2.705 178.799 176.094 0.000 0.000 1.067 194 V CA 2.752 65.064 62.300 0.020 0.000 1.047 194 V CB -1.044 30.822 31.823 0.071 0.000 0.649 194 V HN 0.947 nan 8.190 nan 0.000 0.447 195 M N 0.071 119.664 119.600 -0.013 0.000 2.065 195 M HA -0.200 4.280 4.480 0.000 0.000 0.259 195 M C 1.888 178.169 176.300 -0.031 0.000 1.069 195 M CA 2.057 57.345 55.300 -0.019 0.000 1.110 195 M CB -0.810 31.770 32.600 -0.033 0.000 1.328 195 M HN 0.393 nan 8.290 nan 0.000 0.405 196 D N -0.106 120.262 120.400 -0.053 0.000 2.126 196 D HA -0.220 4.420 4.640 0.000 0.000 0.190 196 D C 1.857 178.126 176.300 -0.052 0.000 1.001 196 D CA 2.056 56.016 54.000 -0.066 0.000 0.841 196 D CB -0.427 40.313 40.800 -0.099 0.000 0.949 196 D HN 0.528 nan 8.370 nan 0.000 0.446 197 A N 1.082 123.876 122.820 -0.045 0.000 1.933 197 A HA -0.153 4.167 4.320 0.000 0.000 0.218 197 A C 2.278 179.853 177.584 -0.014 0.000 1.175 197 A CA 0.872 52.890 52.037 -0.031 0.000 0.628 197 A CB -0.399 18.589 19.000 -0.020 0.000 0.814 197 A HN 0.145 nan 8.150 nan 0.000 0.444 198 I N 0.501 121.067 120.570 -0.006 0.000 2.163 198 I HA -0.222 3.949 4.170 0.000 0.000 0.240 198 I C 2.163 178.276 176.117 -0.006 0.000 1.081 198 I CA 1.319 62.620 61.300 0.002 0.000 1.353 198 I CB -1.705 36.306 38.000 0.017 0.000 1.054 198 I HN 0.431 nan 8.210 nan 0.000 0.407 199 N N 1.187 119.880 118.700 -0.013 0.000 2.069 199 N HA -0.186 4.554 4.740 0.000 0.000 0.191 199 N C 1.897 177.393 175.510 -0.023 0.000 1.031 199 N CA 1.739 54.778 53.050 -0.019 0.000 0.852 199 N CB -0.080 38.392 38.487 -0.025 0.000 1.018 199 N HN 0.333 nan 8.380 nan 0.000 0.423 200 A N 1.227 124.029 122.820 -0.030 0.000 1.986 200 A HA -0.097 4.223 4.320 0.000 0.000 0.220 200 A C 2.195 179.766 177.584 -0.021 0.000 1.171 200 A CA 1.922 53.940 52.037 -0.032 0.000 0.640 200 A CB -0.555 18.419 19.000 -0.042 0.000 0.811 200 A HN 0.397 nan 8.150 nan 0.000 0.451 201 A N -2.283 120.529 122.820 -0.014 0.000 2.238 201 A HA 0.416 4.736 4.320 0.000 0.000 0.208 201 A C 1.765 179.344 177.584 -0.008 0.000 1.177 201 A CA 1.202 53.235 52.037 -0.006 0.000 0.804 201 A CB -0.764 18.237 19.000 0.002 0.000 0.823 201 A HN 1.930 nan 8.150 nan 0.000 0.482 202 G N -2.672 106.120 108.800 -0.013 0.000 2.159 202 G HA2 0.300 4.260 3.960 0.000 0.000 0.227 202 G HA3 0.300 4.260 3.960 0.000 0.000 0.227 202 G C 1.280 176.168 174.900 -0.020 0.000 0.986 202 G CA 0.336 45.426 45.100 -0.016 0.000 0.651 202 G HN 2.387 nan 8.290 nan 0.000 0.523 203 G N -1.398 107.391 108.800 -0.018 0.000 2.757 203 G HA2 0.145 4.105 3.960 0.000 0.000 0.638 203 G HA3 0.145 4.105 3.960 0.000 0.000 0.638 203 G C -0.173 174.710 174.900 -0.028 0.000 1.344 203 G CA -0.309 44.778 45.100 -0.021 0.000 0.855 203 G HN 1.255 nan 8.290 nan 0.000 0.537 204 L N 0.735 121.933 121.223 -0.041 0.000 2.349 204 L HA 0.618 4.958 4.340 0.000 0.000 0.275 204 L C 1.441 178.264 176.870 -0.078 0.000 1.115 204 L CA -0.196 54.610 54.840 -0.057 0.000 0.820 204 L CB 1.071 43.089 42.059 -0.069 0.000 1.135 204 L HN 1.207 nan 8.230 nan 0.000 0.445 205 A N 2.430 125.208 122.820 -0.071 0.000 2.475 205 A HA 0.394 4.714 4.320 0.000 0.000 0.239 205 A C 1.310 178.834 177.584 -0.100 0.000 1.087 205 A CA 0.513 52.507 52.037 -0.071 0.000 0.779 205 A CB 0.178 19.144 19.000 -0.057 0.000 1.036 205 A HN 0.973 nan 8.150 nan 0.000 0.506 206 A N 0.880 123.645 122.820 -0.093 0.000 1.842 206 A HA -0.130 4.190 4.320 0.000 0.000 0.217 206 A C 1.143 178.648 177.584 -0.131 0.000 1.206 206 A CA 1.933 53.901 52.037 -0.114 0.000 0.630 206 A CB -0.838 18.111 19.000 -0.086 0.000 0.839 206 A HN 0.976 nan 8.150 nan 0.000 0.447 207 D N -0.014 120.329 120.400 -0.095 0.000 2.994 207 D HA 0.478 5.118 4.640 0.000 0.000 0.240 207 D C -0.178 176.075 176.300 -0.077 0.000 1.195 207 D CA 0.340 54.289 54.000 -0.086 0.000 0.957 207 D CB -0.446 40.318 40.800 -0.060 0.000 1.105 207 D HN 0.394 nan 8.370 nan 0.000 0.477 208 A N 0.668 123.428 122.820 -0.101 0.000 2.292 208 A HA 0.340 4.660 4.320 0.000 0.000 0.319 208 A C -0.074 177.508 177.584 -0.004 0.000 1.206 208 A CA -0.876 51.119 52.037 -0.069 0.000 0.835 208 A CB 0.841 19.795 19.000 -0.076 0.000 1.164 208 A HN 0.179 nan 8.150 nan 0.000 0.505 209 D N 3.761 124.179 120.400 0.031 0.000 2.545 209 D HA 0.027 4.668 4.640 0.000 0.000 0.227 209 D C 1.018 177.448 176.300 0.217 0.000 1.150 209 D CA -0.446 53.625 54.000 0.119 0.000 1.046 209 D CB -0.055 40.775 40.800 0.050 0.000 1.098 209 D HN 0.591 nan 8.370 nan 0.000 0.502 210 W N 3.083 124.356 121.300 -0.045 0.000 2.699 210 W HA 0.032 4.692 4.660 0.000 0.000 0.249 210 W C 0.657 177.183 176.519 0.012 0.000 1.280 210 W CA -0.178 57.155 57.345 -0.020 0.000 1.345 210 W CB -0.915 28.545 29.460 0.000 0.000 1.128 210 W HN 0.244 nan 8.180 nan 0.000 0.642 211 R N 0.732 121.179 120.500 -0.087 0.000 2.310 211 R HA 0.061 4.401 4.340 0.000 0.000 0.202 211 R C 0.532 176.787 176.300 -0.074 0.000 0.933 211 R CA 0.479 56.443 56.100 -0.226 0.000 1.054 211 R CB -0.182 29.971 30.300 -0.246 0.000 0.985 211 R HN 0.070 nan 8.270 nan 0.000 0.489 212 N N 0.383 119.081 118.700 -0.005 0.000 2.451 212 N HA 0.093 4.833 4.740 0.000 0.000 0.271 212 N C -0.788 174.745 175.510 0.037 0.000 1.410 212 N CA -0.026 53.035 53.050 0.019 0.000 0.884 212 N CB 1.561 40.067 38.487 0.032 0.000 1.332 212 N HN -0.133 nan 8.380 nan 0.000 0.498 213 V N 1.349 121.280 119.914 0.030 0.000 2.763 213 V HA 0.058 4.179 4.120 0.000 0.000 0.306 213 V C 0.686 176.818 176.094 0.063 0.000 1.059 213 V CA 0.070 62.389 62.300 0.031 0.000 1.138 213 V CB 1.327 33.170 31.823 0.034 0.000 0.940 213 V HN -0.080 nan 8.190 nan 0.000 0.489 214 V N 6.011 125.992 119.914 0.110 0.000 2.350 214 V HA 0.353 4.473 4.120 0.000 0.000 0.285 214 V C -0.343 175.828 176.094 0.127 0.000 1.014 214 V CA -0.447 61.939 62.300 0.143 0.000 0.831 214 V CB 1.361 33.331 31.823 0.245 0.000 1.000 214 V HN 0.658 nan 8.190 nan 0.000 0.433 215 L N 5.700 126.960 121.223 0.061 0.000 2.262 215 L HA 0.623 4.963 4.340 0.000 0.000 0.288 215 L C 0.289 177.192 176.870 0.056 0.000 1.035 215 L CA 0.593 55.459 54.840 0.045 0.000 0.820 215 L CB 1.493 43.525 42.059 -0.045 0.000 1.204 215 L HN 0.655 nan 8.230 nan 0.000 0.424 216 T N 4.230 118.839 114.554 0.091 0.000 2.753 216 T HA 0.373 4.723 4.350 0.000 0.000 0.297 216 T C -1.008 173.775 174.700 0.138 0.000 0.981 216 T CA -0.055 62.096 62.100 0.086 0.000 0.956 216 T CB 0.009 68.916 68.868 0.066 0.000 0.936 216 T HN 0.640 nan 8.240 nan 0.000 0.463 217 H N 2.861 121.934 119.070 0.004 0.000 2.782 217 H HA 0.348 4.904 4.556 0.000 0.000 0.347 217 H C -0.008 175.304 175.328 -0.026 0.000 1.038 217 H CA -0.596 55.453 56.048 0.003 0.000 1.255 217 H CB 0.473 30.249 29.762 0.023 0.000 1.623 217 H HN 0.752 nan 8.280 nan 0.000 0.525 218 N N 3.792 122.166 118.700 -0.544 0.000 2.671 218 N HA -0.189 4.551 4.740 0.000 0.000 0.261 218 N C 0.305 175.693 175.510 -0.202 0.000 1.053 218 N CA 0.518 53.308 53.050 -0.433 0.000 0.732 218 N CB -0.737 37.397 38.487 -0.589 0.000 0.887 218 N HN 1.171 nan 8.380 nan 0.000 0.546 219 G N 0.722 109.450 108.800 -0.120 0.000 2.412 219 G HA2 -0.330 3.630 3.960 0.000 0.000 0.297 219 G HA3 -0.330 3.630 3.960 0.000 0.000 0.297 219 G C -0.157 174.712 174.900 -0.051 0.000 0.965 219 G CA 1.271 46.331 45.100 -0.067 0.000 1.134 219 G HN 0.639 nan 8.290 nan 0.000 0.511 220 K N 0.128 120.507 120.400 -0.035 0.000 2.565 220 K HA 0.280 4.600 4.320 0.000 0.000 0.251 220 K C -0.628 175.978 176.600 0.010 0.000 0.956 220 K CA -1.014 55.265 56.287 -0.013 0.000 0.809 220 K CB 1.262 33.753 32.500 -0.016 0.000 1.267 220 K HN 0.043 nan 8.250 nan 0.000 0.438 221 D N 1.988 122.394 120.400 0.009 0.000 2.478 221 D HA 0.043 4.683 4.640 0.000 0.000 0.234 221 D C -0.669 175.637 176.300 0.011 0.000 1.154 221 D CA 1.028 55.038 54.000 0.016 0.000 0.874 221 D CB 1.035 41.844 40.800 0.016 0.000 1.198 221 D HN 0.445 nan 8.370 nan 0.000 0.455 222 T N 1.642 116.200 114.554 0.006 0.000 3.483 222 T HA 0.167 4.517 4.350 0.000 0.000 0.329 222 T C -0.225 174.470 174.700 -0.009 0.000 1.014 222 T CA -0.829 61.258 62.100 -0.021 0.000 1.056 222 T CB 1.731 70.540 68.868 -0.099 0.000 1.090 222 T HN 0.163 nan 8.240 nan 0.000 0.460 223 K N 2.996 123.402 120.400 0.009 0.000 2.295 223 K HA 0.616 4.936 4.320 0.000 0.000 0.270 223 K C -0.935 175.681 176.600 0.026 0.000 1.011 223 K CA -0.220 56.081 56.287 0.022 0.000 0.953 223 K CB 0.339 32.853 32.500 0.023 0.000 0.956 223 K HN 0.562 nan 8.250 nan 0.000 0.477 224 I N 2.445 123.033 120.570 0.030 0.000 2.548 224 I HA 0.118 4.288 4.170 0.000 0.000 0.287 224 I C -0.987 175.134 176.117 0.006 0.000 1.103 224 I CA -0.648 60.678 61.300 0.043 0.000 1.049 224 I CB 2.194 40.235 38.000 0.068 0.000 1.232 224 I HN 0.548 nan 8.210 nan 0.000 0.429 225 S N 6.491 122.177 115.700 -0.023 0.000 2.404 225 S HA 0.407 4.877 4.470 0.000 0.000 0.309 225 S C 0.971 175.491 174.600 -0.132 0.000 1.076 225 S CA -0.563 57.579 58.200 -0.097 0.000 1.095 225 S CB 0.376 63.524 63.200 -0.087 0.000 0.972 225 S HN 0.605 nan 8.310 nan 0.000 0.484 226 L N 4.668 125.815 121.223 -0.127 0.000 2.376 226 L HA 0.005 4.346 4.340 0.000 0.000 0.219 226 L C 1.978 178.688 176.870 -0.267 0.000 1.133 226 L CA 0.684 55.493 54.840 -0.052 0.000 0.816 226 L CB -0.556 41.614 42.059 0.183 0.000 0.933 226 L HN 0.778 nan 8.230 nan 0.000 0.449 227 Y N 1.376 121.100 120.300 -0.960 0.000 2.089 227 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 227 Y C 2.535 178.143 175.900 -0.486 0.000 1.139 227 Y CA 1.483 58.830 58.100 -1.257 0.000 1.123 227 Y CB -0.437 37.206 38.460 -1.361 0.000 0.980 227 Y HN 0.063 nan 8.280 nan 0.000 0.493 228 A N 0.799 123.279 122.820 -0.567 0.000 1.908 228 A HA -0.171 4.149 4.320 0.000 0.000 0.218 228 A C 2.462 179.841 177.584 -0.341 0.000 1.181 228 A CA 1.825 53.572 52.037 -0.484 0.000 0.627 228 A CB -1.252 17.621 19.000 -0.213 0.000 0.818 228 A HN 0.652 nan 8.150 nan 0.000 0.445 229 L N -1.313 119.771 121.223 -0.231 0.000 1.961 229 L HA -0.155 4.185 4.340 0.000 0.000 0.209 229 L C 2.834 179.631 176.870 -0.122 0.000 1.075 229 L CA 1.909 56.665 54.840 -0.139 0.000 0.749 229 L CB -0.250 41.764 42.059 -0.074 0.000 0.890 229 L HN 0.425 nan 8.230 nan 0.000 0.433 230 M N -1.313 118.242 119.600 -0.074 0.000 2.200 230 M HA -0.209 4.271 4.480 0.000 0.000 0.265 230 M C 2.161 178.452 176.300 -0.015 0.000 1.066 230 M CA 1.613 56.917 55.300 0.007 0.000 1.127 230 M CB -0.112 32.572 32.600 0.140 0.000 1.379 230 M HN 0.320 nan 8.290 nan 0.000 0.420 231 Q N -0.045 119.701 119.800 -0.090 0.000 2.297 231 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 231 Q C 1.519 177.386 176.000 -0.221 0.000 0.931 231 Q CA 0.761 56.505 55.803 -0.098 0.000 0.885 231 Q CB 0.517 29.243 28.738 -0.019 0.000 0.991 231 Q HN 0.114 nan 8.270 nan 0.000 0.498 232 K N -1.105 119.075 120.400 -0.367 0.000 2.348 232 K HA 0.272 4.592 4.320 0.000 0.000 0.194 232 K C 0.955 177.442 176.600 -0.187 0.000 1.052 232 K CA 0.858 56.956 56.287 -0.314 0.000 1.004 232 K CB 0.963 33.188 32.500 -0.457 0.000 0.873 232 K HN 0.296 nan 8.250 nan 0.000 0.523 233 G N 2.333 111.033 108.800 -0.166 0.000 2.141 233 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 233 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 233 G C -0.503 174.333 174.900 -0.107 0.000 0.984 233 G CA 0.123 45.156 45.100 -0.112 0.000 0.660 233 G HN 0.286 nan 8.290 nan 0.000 0.525 234 D N 0.886 121.209 120.400 -0.130 0.000 2.402 234 D HA 0.371 5.011 4.640 0.000 0.000 0.235 234 D C 1.801 178.039 176.300 -0.103 0.000 1.226 234 D CA -0.468 53.466 54.000 -0.110 0.000 0.918 234 D CB -0.123 40.606 40.800 -0.117 0.000 1.043 234 D HN 0.262 nan 8.370 nan 0.000 0.506 235 L N 2.581 123.748 121.223 -0.094 0.000 2.610 235 L HA -0.020 4.320 4.340 0.000 0.000 0.232 235 L C 1.969 178.760 176.870 -0.132 0.000 1.149 235 L CA 0.238 55.017 54.840 -0.103 0.000 0.872 235 L CB -0.313 41.694 42.059 -0.087 0.000 0.992 235 L HN 0.308 nan 8.230 nan 0.000 0.447 236 T N -0.736 113.747 114.554 -0.118 0.000 2.881 236 T HA -0.143 4.208 4.350 0.000 0.000 0.270 236 T C 1.897 176.488 174.700 -0.183 0.000 1.068 236 T CA 1.045 63.066 62.100 -0.131 0.000 1.131 236 T CB -0.037 68.785 68.868 -0.076 0.000 0.871 236 T HN 0.322 nan 8.240 nan 0.000 0.479 237 Q N 0.850 120.571 119.800 -0.131 0.000 2.311 237 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 237 Q C 0.948 176.886 176.000 -0.102 0.000 0.954 237 Q CA 0.307 56.071 55.803 -0.064 0.000 0.885 237 Q CB -0.372 28.343 28.738 -0.038 0.000 0.963 237 Q HN 0.369 nan 8.270 nan 0.000 0.471 238 N N 0.827 119.403 118.700 -0.207 0.000 2.529 238 N HA 0.084 4.824 4.740 0.000 0.000 0.278 238 N C -1.244 174.034 175.510 -0.387 0.000 1.146 238 N CA 0.147 53.099 53.050 -0.163 0.000 0.980 238 N CB 0.464 38.884 38.487 -0.112 0.000 1.124 238 N HN 0.009 nan 8.380 nan 0.000 0.458 239 H N 0.278 119.327 119.070 -0.034 0.000 2.961 239 H HA 0.418 4.974 4.556 0.000 0.000 0.371 239 H C -0.877 174.410 175.328 -0.069 0.000 1.190 239 H CA -0.814 55.213 56.048 -0.034 0.000 1.138 239 H CB 1.323 31.073 29.762 -0.019 0.000 1.816 239 H HN 0.350 nan 8.280 nan 0.000 0.551 240 L N 2.352 123.599 121.223 0.040 0.000 2.380 240 L HA 0.323 4.663 4.340 0.000 0.000 0.273 240 L C -1.128 175.607 176.870 -0.225 0.000 1.138 240 L CA 0.061 54.827 54.840 -0.125 0.000 0.832 240 L CB 0.137 42.096 42.059 -0.167 0.000 1.124 240 L HN 0.463 nan 8.230 nan 0.000 0.454 241 L N 5.272 126.323 121.223 -0.286 0.000 2.334 241 L HA 0.494 4.834 4.340 0.000 0.000 0.275 241 L C -1.074 175.569 176.870 -0.379 0.000 1.036 241 L CA -0.653 54.057 54.840 -0.218 0.000 0.807 241 L CB 1.233 43.243 42.059 -0.081 0.000 1.231 241 L HN 0.504 nan 8.230 nan 0.000 0.438 242 Y N -0.683 119.626 120.300 0.016 0.000 2.602 242 Y HA 0.321 4.871 4.550 0.000 0.000 0.342 242 Y C 0.272 176.215 175.900 0.072 0.000 1.029 242 Y CA -1.078 57.068 58.100 0.075 0.000 1.080 242 Y CB 1.156 39.660 38.460 0.074 0.000 1.284 242 Y HN 0.512 nan 8.280 nan 0.000 0.485 243 H N 0.292 119.501 119.070 0.230 0.000 3.001 243 H HA 0.294 4.850 4.556 0.000 0.000 0.334 243 H C 0.866 176.289 175.328 0.158 0.000 1.034 243 H CA 0.997 57.124 56.048 0.133 0.000 1.420 243 H CB 0.520 30.345 29.762 0.105 0.000 1.405 243 H HN 0.900 nan 8.280 nan 0.000 0.593 244 G N 3.252 112.113 108.800 0.102 0.000 2.279 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 244 G C -0.161 174.866 174.900 0.212 0.000 1.015 244 G CA 0.080 45.280 45.100 0.168 0.000 0.621 244 G HN 0.723 nan 8.290 nan 0.000 0.506 245 D N 0.974 121.474 120.400 0.167 0.000 2.571 245 D HA 0.335 4.976 4.640 0.000 0.000 0.231 245 D C 0.803 177.239 176.300 0.226 0.000 1.133 245 D CA 0.762 54.878 54.000 0.193 0.000 0.862 245 D CB 0.490 41.389 40.800 0.165 0.000 1.179 245 D HN 0.479 nan 8.370 nan 0.000 0.474 246 I N 2.138 122.836 120.570 0.214 0.000 2.404 246 I HA 0.222 4.392 4.170 0.000 0.000 0.293 246 I C -0.546 175.682 176.117 0.186 0.000 0.992 246 I CA -1.014 60.427 61.300 0.234 0.000 1.149 246 I CB 1.628 39.739 38.000 0.184 0.000 1.315 246 I HN 0.045 nan 8.210 nan 0.000 0.446 247 L N 7.669 129.007 121.223 0.193 0.000 2.324 247 L HA 0.481 4.821 4.340 0.000 0.000 0.274 247 L C -1.367 175.628 176.870 0.208 0.000 1.012 247 L CA -0.261 54.674 54.840 0.159 0.000 0.859 247 L CB 0.837 42.957 42.059 0.101 0.000 1.224 247 L HN 0.385 nan 8.230 nan 0.000 0.429 248 F N 5.945 125.930 119.950 0.059 0.000 2.444 248 F HA 0.648 5.175 4.527 0.000 0.000 0.342 248 F C -0.667 175.166 175.800 0.054 0.000 1.121 248 F CA -0.816 57.217 58.000 0.055 0.000 0.997 248 F CB 1.018 40.046 39.000 0.047 0.000 1.130 248 F HN 0.311 nan 8.300 nan 0.000 0.454 249 I N 8.916 129.036 120.570 -0.750 0.000 2.307 249 I HA 0.358 4.528 4.170 0.000 0.000 0.289 249 I C -2.266 173.262 176.117 -0.982 0.000 1.021 249 I CA -2.385 58.552 61.300 -0.605 0.000 1.224 249 I CB 0.889 38.731 38.000 -0.263 0.000 1.376 249 I HN 0.430 nan 8.210 nan 0.000 0.470 250 P HA 0.237 nan 4.420 nan 0.000 0.274 250 P C -0.542 176.673 177.300 -0.141 0.000 1.231 250 P CA -0.504 62.393 63.100 -0.338 0.000 0.790 250 P CB 0.740 32.430 31.700 -0.018 0.000 0.951 251 S N 1.100 116.781 115.700 -0.033 0.000 2.669 251 S HA 0.155 4.625 4.470 0.000 0.000 0.270 251 S C 1.064 175.663 174.600 -0.002 0.000 1.225 251 S CA -0.533 57.658 58.200 -0.015 0.000 0.991 251 S CB 0.126 63.334 63.200 0.013 0.000 0.987 251 S HN 0.495 nan 8.310 nan 0.000 0.552 252 N N 0.169 118.859 118.700 -0.017 0.000 2.571 252 N HA -0.075 4.665 4.740 0.000 0.000 0.189 252 N C 0.235 175.722 175.510 -0.040 0.000 1.154 252 N CA 0.550 53.582 53.050 -0.030 0.000 0.907 252 N CB -0.683 37.778 38.487 -0.044 0.000 0.977 252 N HN 0.562 nan 8.380 nan 0.000 0.449 253 D N 1.127 121.521 120.400 -0.009 0.000 2.190 253 D HA -0.166 4.474 4.640 0.000 0.000 0.200 253 D C 0.430 176.727 176.300 -0.004 0.000 0.992 253 D CA 1.379 55.382 54.000 0.005 0.000 0.854 253 D CB -0.213 40.614 40.800 0.045 0.000 0.936 253 D HN 0.644 nan 8.370 nan 0.000 0.462 254 D N -0.679 119.720 120.400 -0.002 0.000 2.368 254 D HA -0.003 4.637 4.640 0.000 0.000 0.218 254 D C 0.451 176.638 176.300 -0.188 0.000 1.112 254 D CA -0.101 53.889 54.000 -0.018 0.000 0.834 254 D CB -0.568 40.298 40.800 0.110 0.000 0.953 254 D HN 0.175 nan 8.370 nan 0.000 0.505 255 L N 0.654 121.758 121.223 -0.198 0.000 2.783 255 L HA 0.257 4.597 4.340 0.000 0.000 0.235 255 L C 0.165 176.823 176.870 -0.352 0.000 1.260 255 L CA -0.434 54.261 54.840 -0.241 0.000 1.184 255 L CB 0.040 42.021 42.059 -0.131 0.000 1.472 255 L HN -0.215 nan 8.230 nan 0.000 0.426 256 K N 1.394 121.426 120.400 -0.612 0.000 2.174 256 K HA 0.580 4.900 4.320 0.000 0.000 0.275 256 K C -0.515 175.647 176.600 -0.730 0.000 1.015 256 K CA -0.465 55.400 56.287 -0.704 0.000 0.933 256 K CB 2.891 34.892 32.500 -0.832 0.000 1.025 256 K HN -0.035 nan 8.250 nan 0.000 0.463 257 V N 4.340 123.831 119.914 -0.704 0.000 2.569 257 V HA 0.344 4.465 4.120 0.000 0.000 0.301 257 V C -1.131 174.662 176.094 -0.501 0.000 1.044 257 V CA -0.904 61.099 62.300 -0.496 0.000 0.874 257 V CB 1.080 32.773 31.823 -0.215 0.000 1.002 257 V HN 0.501 nan 8.190 nan 0.000 0.424 258 F N 3.771 123.761 119.950 0.067 0.000 2.404 258 F HA 0.599 5.127 4.527 0.001 0.000 0.354 258 F C 0.195 176.053 175.800 0.096 0.000 1.122 258 F CA -0.946 57.105 58.000 0.084 0.000 1.080 258 F CB 1.621 40.685 39.000 0.107 0.000 1.131 258 F HN 0.165 nan 8.300 nan 0.000 0.471 259 V N 5.644 125.694 119.914 0.226 0.000 2.311 259 V HA 0.430 4.551 4.120 0.000 0.000 0.275 259 V C 0.029 176.225 176.094 0.169 0.000 1.022 259 V CA -0.453 61.948 62.300 0.169 0.000 0.830 259 V CB 0.742 32.621 31.823 0.093 0.000 1.012 259 V HN 0.773 nan 8.190 nan 0.000 0.452 260 M N 3.081 122.805 119.600 0.208 0.000 2.716 260 M HA 0.885 5.365 4.480 0.000 0.000 0.307 260 M C 0.648 176.998 176.300 0.083 0.000 1.223 260 M CA -0.094 55.331 55.300 0.209 0.000 0.871 260 M CB 2.414 35.200 32.600 0.309 0.000 1.739 260 M HN 0.816 nan 8.290 nan 0.000 0.475 261 G N 1.079 109.881 108.800 0.003 0.000 2.378 261 G HA2 -0.142 3.818 3.960 0.000 0.000 0.198 261 G HA3 -0.142 3.818 3.960 0.000 0.000 0.198 261 G C -1.073 173.721 174.900 -0.178 0.000 1.223 261 G CA -0.711 44.193 45.100 -0.327 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.670 120.734 120.200 -0.226 0.000 1.842 262 E HA 0.458 4.808 4.350 0.000 0.000 0.278 262 E C 0.458 177.009 176.600 -0.081 0.000 1.171 262 E CA 0.408 56.743 56.400 -0.108 0.000 1.127 262 E CB -0.090 29.557 29.700 -0.089 0.000 1.100 262 E HN 1.418 nan 8.360 nan 0.000 0.456 263 V N -0.049 119.834 119.914 -0.052 0.000 2.962 263 V HA 0.662 4.782 4.120 0.000 0.000 0.313 263 V C 1.489 177.576 176.094 -0.012 0.000 1.099 263 V CA -0.451 61.831 62.300 -0.030 0.000 0.971 263 V CB 1.403 33.213 31.823 -0.022 0.000 1.028 263 V HN 0.320 nan 8.190 nan 0.000 0.430 264 G N 0.832 109.627 108.800 -0.008 0.000 2.596 264 G HA2 -0.233 3.727 3.960 0.000 0.000 0.223 264 G HA3 -0.233 3.727 3.960 0.000 0.000 0.223 264 G C 0.598 175.500 174.900 0.004 0.000 1.120 264 G CA 1.738 46.837 45.100 -0.002 0.000 0.752 264 G HN 1.052 nan 8.290 nan 0.000 0.596 265 K N -0.446 119.959 120.400 0.009 0.000 2.592 265 K HA 0.216 4.536 4.320 0.000 0.000 0.265 265 K C -0.889 175.728 176.600 0.028 0.000 1.006 265 K CA -0.417 55.880 56.287 0.017 0.000 0.907 265 K CB 0.868 33.377 32.500 0.016 0.000 1.309 265 K HN 0.150 nan 8.250 nan 0.000 0.452 266 Q N 2.041 121.864 119.800 0.038 0.000 2.289 266 Q HA 0.242 4.582 4.340 0.000 0.000 0.273 266 Q C -0.798 175.244 176.000 0.070 0.000 1.029 266 Q CA 0.349 56.188 55.803 0.060 0.000 0.896 266 Q CB 1.198 29.978 28.738 0.070 0.000 1.182 266 Q HN 0.544 nan 8.270 nan 0.000 0.385 267 S N 1.099 116.851 115.700 0.087 0.000 2.579 267 S HA 0.449 4.919 4.470 0.000 0.000 0.272 267 S C -0.796 173.881 174.600 0.128 0.000 1.141 267 S CA -0.907 57.345 58.200 0.087 0.000 0.843 267 S CB 2.077 65.307 63.200 0.051 0.000 1.122 267 S HN 0.459 nan 8.310 nan 0.000 0.468 268 T N 2.146 116.776 114.554 0.127 0.000 2.875 268 T HA 0.670 5.021 4.350 0.000 0.000 0.284 268 T C -0.565 174.125 174.700 -0.017 0.000 0.995 268 T CA -0.425 61.744 62.100 0.115 0.000 1.060 268 T CB 0.216 69.209 68.868 0.207 0.000 0.967 268 T HN 0.343 nan 8.240 nan 0.000 0.476 269 L N 2.084 123.224 121.223 -0.138 0.000 2.350 269 L HA 0.634 4.974 4.340 0.000 0.000 0.260 269 L C -0.235 176.521 176.870 -0.189 0.000 1.015 269 L CA -1.125 53.637 54.840 -0.130 0.000 0.821 269 L CB 2.326 44.324 42.059 -0.103 0.000 1.370 269 L HN 0.406 nan 8.230 nan 0.000 0.416 270 K N 1.564 121.885 120.400 -0.133 0.000 2.318 270 K HA 0.621 4.941 4.320 0.000 0.000 0.249 270 K C -1.070 175.464 176.600 -0.110 0.000 0.942 270 K CA -0.749 55.455 56.287 -0.138 0.000 0.808 270 K CB 2.657 35.096 32.500 -0.100 0.000 1.189 270 K HN 0.473 nan 8.250 nan 0.000 0.428 271 M N 2.051 121.584 119.600 -0.112 0.000 2.255 271 M HA 0.089 4.569 4.480 0.000 0.000 0.336 271 M C 0.199 176.464 176.300 -0.058 0.000 1.135 271 M CA -0.356 54.895 55.300 -0.082 0.000 1.145 271 M CB 0.435 32.986 32.600 -0.082 0.000 1.473 271 M HN 0.669 nan 8.290 nan 0.000 0.462 272 D N 1.159 121.530 120.400 -0.048 0.000 2.507 272 D HA 0.224 4.864 4.640 0.000 0.000 0.280 272 D C 0.642 176.934 176.300 -0.014 0.000 1.219 272 D CA -0.440 53.531 54.000 -0.049 0.000 1.085 272 D CB 0.462 41.227 40.800 -0.057 0.000 1.134 272 D HN 0.448 nan 8.370 nan 0.000 0.583 273 R N -0.940 119.529 120.500 -0.052 0.000 2.193 273 R HA -0.046 4.294 4.340 0.000 0.000 0.229 273 R C 1.977 178.423 176.300 0.244 0.000 1.110 273 R CA 1.382 57.499 56.100 0.028 0.000 0.988 273 R CB -0.240 29.797 30.300 -0.438 0.000 0.871 273 R HN 0.589 nan 8.270 nan 0.000 0.458 274 S N -1.009 114.738 115.700 0.079 0.000 2.527 274 S HA 0.181 4.652 4.470 0.000 0.000 0.222 274 S C 1.120 175.698 174.600 -0.037 0.000 0.985 274 S CA 0.198 58.419 58.200 0.035 0.000 0.921 274 S CB 0.268 63.474 63.200 0.011 0.000 0.772 274 S HN 0.521 nan 8.310 nan 0.000 0.529 275 G N 0.898 109.683 108.800 -0.025 0.000 2.475 275 G HA2 -0.110 3.850 3.960 0.000 0.000 0.223 275 G HA3 -0.110 3.850 3.960 0.000 0.000 0.223 275 G C -0.632 174.231 174.900 -0.061 0.000 1.201 275 G CA -0.177 44.883 45.100 -0.066 0.000 0.962 275 G HN 0.927 nan 8.290 nan 0.000 0.586 276 M N 0.704 120.260 119.600 -0.073 0.000 2.373 276 M HA 0.562 5.042 4.480 0.000 0.000 0.290 276 M C -0.238 176.034 176.300 -0.047 0.000 1.143 276 M CA 0.062 55.330 55.300 -0.054 0.000 0.949 276 M CB 2.065 34.632 32.600 -0.055 0.000 1.756 276 M HN 1.433 nan 8.290 nan 0.000 0.494 277 T N 0.903 115.447 114.554 -0.017 0.000 2.945 277 T HA 0.408 4.758 4.350 0.000 0.000 0.286 277 T C 0.651 175.391 174.700 0.066 0.000 1.025 277 T CA -0.992 61.119 62.100 0.019 0.000 1.039 277 T CB 1.551 70.429 68.868 0.018 0.000 1.068 277 T HN 0.684 nan 8.240 nan 0.000 0.497 278 L N 1.778 123.090 121.223 0.148 0.000 2.021 278 L HA -0.077 4.263 4.340 0.000 0.000 0.215 278 L C 2.742 179.643 176.870 0.051 0.000 1.074 278 L CA 2.675 57.591 54.840 0.127 0.000 0.760 278 L CB -1.620 40.508 42.059 0.116 0.000 0.889 278 L HN 0.966 nan 8.230 nan 0.000 0.433 279 A N -0.863 121.980 122.820 0.039 0.000 1.873 279 A HA -0.333 3.987 4.320 0.000 0.000 0.218 279 A C 2.336 179.926 177.584 0.011 0.000 1.193 279 A CA 2.098 54.144 52.037 0.016 0.000 0.629 279 A CB -0.900 18.107 19.000 0.013 0.000 0.826 279 A HN 0.650 nan 8.150 nan 0.000 0.447 280 E N -0.264 119.942 120.200 0.011 0.000 2.085 280 E HA -0.143 4.207 4.350 0.000 0.000 0.194 280 E C 2.119 178.720 176.600 0.001 0.000 0.994 280 E CA 1.192 57.593 56.400 0.001 0.000 0.801 280 E CB -0.311 29.385 29.700 -0.007 0.000 0.743 280 E HN 0.543 nan 8.360 nan 0.000 0.453 281 A N 1.075 123.902 122.820 0.011 0.000 1.883 281 A HA -0.196 4.124 4.320 0.000 0.000 0.217 281 A C 2.217 179.809 177.584 0.014 0.000 1.186 281 A CA 1.571 53.617 52.037 0.014 0.000 0.624 281 A CB -0.767 18.255 19.000 0.035 0.000 0.822 281 A HN 0.330 nan 8.150 nan 0.000 0.444 282 L N -0.893 120.337 121.223 0.011 0.000 2.017 282 L HA -0.107 4.233 4.340 0.000 0.000 0.208 282 L C 2.881 179.751 176.870 -0.000 0.000 1.073 282 L CA 1.202 56.044 54.840 0.003 0.000 0.745 282 L CB -0.988 41.068 42.059 -0.005 0.000 0.894 282 L HN 0.483 nan 8.230 nan 0.000 0.432 283 G N -0.226 108.573 108.800 -0.002 0.000 2.432 283 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 283 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 283 G C 1.331 176.229 174.900 -0.003 0.000 1.135 283 G CA 0.761 45.858 45.100 -0.004 0.000 0.767 283 G HN 0.327 nan 8.290 nan 0.000 0.550 284 N N 1.018 119.717 118.700 -0.003 0.000 2.331 284 N HA 0.032 4.772 4.740 0.000 0.000 0.180 284 N C 1.884 177.394 175.510 0.001 0.000 1.019 284 N CA 0.914 53.961 53.050 -0.004 0.000 0.881 284 N CB -0.225 38.257 38.487 -0.009 0.000 0.972 284 N HN 0.288 nan 8.380 nan 0.000 0.435 285 A N 0.396 123.219 122.820 0.005 0.000 2.359 285 A HA 0.151 4.472 4.320 0.000 0.000 0.240 285 A C 0.096 177.683 177.584 0.005 0.000 1.306 285 A CA -0.117 51.926 52.037 0.010 0.000 0.898 285 A CB -0.611 18.399 19.000 0.017 0.000 0.956 285 A HN 0.287 nan 8.150 nan 0.000 0.497 286 E N -1.963 118.238 120.200 0.001 0.000 2.868 286 E HA -0.162 4.188 4.350 0.000 0.000 0.278 286 E C 0.597 177.195 176.600 -0.004 0.000 1.009 286 E CA 0.554 56.953 56.400 -0.001 0.000 0.856 286 E CB -1.991 27.710 29.700 0.001 0.000 1.428 286 E HN 1.918 nan 8.360 nan 0.000 0.423 287 G N -0.332 108.465 108.800 -0.005 0.000 2.755 287 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 287 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 287 G C -0.048 174.844 174.900 -0.013 0.000 1.427 287 G CA -0.404 44.691 45.100 -0.009 0.000 0.873 287 G HN 0.268 nan 8.290 nan 0.000 0.580 288 I N 0.910 121.469 120.570 -0.019 0.000 2.598 288 I HA 0.142 4.312 4.170 0.000 0.000 0.284 288 I C 1.513 177.617 176.117 -0.023 0.000 1.140 288 I CA 0.342 61.626 61.300 -0.027 0.000 1.420 288 I CB 1.015 38.995 38.000 -0.033 0.000 1.387 288 I HN 0.592 nan 8.210 nan 0.000 0.553 289 S N 5.936 121.622 115.700 -0.024 0.000 2.714 289 S HA -0.051 4.420 4.470 0.000 0.000 0.318 289 S C 1.271 175.861 174.600 -0.017 0.000 1.219 289 S CA -0.378 57.812 58.200 -0.018 0.000 1.175 289 S CB 0.202 63.391 63.200 -0.018 0.000 0.961 289 S HN 0.510 nan 8.310 nan 0.000 0.518 290 Q N 3.522 123.314 119.800 -0.013 0.000 2.291 290 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 290 Q C 1.114 177.108 176.000 -0.009 0.000 0.970 290 Q CA 1.353 57.149 55.803 -0.012 0.000 0.876 290 Q CB -0.001 28.731 28.738 -0.009 0.000 0.935 290 Q HN 0.767 nan 8.270 nan 0.000 0.455 291 E N -1.158 119.038 120.200 -0.007 0.000 2.474 291 E HA 0.123 4.474 4.350 0.000 0.000 0.194 291 E C 1.055 177.653 176.600 -0.003 0.000 1.041 291 E CA 0.333 56.731 56.400 -0.004 0.000 0.874 291 E CB 0.416 30.114 29.700 -0.003 0.000 0.914 291 E HN 0.238 nan 8.360 nan 0.000 0.498 292 M N -0.812 118.785 119.600 -0.005 0.000 2.151 292 M HA 0.131 4.611 4.480 0.000 0.000 0.382 292 M C 0.018 176.316 176.300 -0.004 0.000 0.861 292 M CA -0.105 55.194 55.300 -0.003 0.000 1.088 292 M CB 1.141 33.740 32.600 -0.002 0.000 2.060 292 M HN -0.057 nan 8.290 nan 0.000 0.695 293 S N 0.438 116.132 115.700 -0.010 0.000 2.545 293 S HA 0.281 4.751 4.470 0.000 0.000 0.275 293 S C -0.372 174.224 174.600 -0.006 0.000 1.299 293 S CA -0.528 57.663 58.200 -0.015 0.000 1.048 293 S CB 1.151 64.334 63.200 -0.028 0.000 0.938 293 S HN 0.140 nan 8.310 nan 0.000 0.496 294 D N 2.239 122.642 120.400 0.006 0.000 2.402 294 D HA 0.444 5.084 4.640 0.000 0.000 0.235 294 D C 1.108 177.409 176.300 0.002 0.000 1.226 294 D CA -0.146 53.863 54.000 0.016 0.000 0.918 294 D CB 0.480 41.307 40.800 0.045 0.000 1.043 294 D HN 0.678 nan 8.370 nan 0.000 0.506 295 A N 2.669 125.481 122.820 -0.014 0.000 2.178 295 A HA -0.133 4.188 4.320 0.000 0.000 0.218 295 A C 1.919 179.471 177.584 -0.054 0.000 1.157 295 A CA 1.563 53.579 52.037 -0.035 0.000 0.689 295 A CB -0.589 18.392 19.000 -0.031 0.000 0.787 295 A HN 0.574 nan 8.150 nan 0.000 0.465 296 T N -3.459 111.074 114.554 -0.034 0.000 3.194 296 T HA 0.325 4.675 4.350 0.000 0.000 0.251 296 T C 0.745 175.393 174.700 -0.087 0.000 1.132 296 T CA 0.566 62.637 62.100 -0.048 0.000 1.028 296 T CB -0.091 68.773 68.868 -0.007 0.000 0.976 296 T HN 0.503 nan 8.240 nan 0.000 0.535 297 G N 1.275 110.021 108.800 -0.089 0.000 4.138 297 G HA2 0.597 4.557 3.960 0.000 0.000 0.335 297 G HA3 0.597 4.557 3.960 0.000 0.000 0.335 297 G C -0.636 174.107 174.900 -0.261 0.000 1.517 297 G CA -0.658 44.378 45.100 -0.106 0.000 0.960 297 G HN 0.549 nan 8.290 nan 0.000 0.493 298 I N 1.479 121.678 120.570 -0.619 0.000 2.382 298 I HA 0.500 4.670 4.170 0.000 0.000 0.286 298 I C -0.985 174.779 176.117 -0.590 0.000 1.002 298 I CA -0.747 60.320 61.300 -0.388 0.000 1.135 298 I CB 1.568 39.428 38.000 -0.232 0.000 1.288 298 I HN 0.153 nan 8.210 nan 0.000 0.448 299 F N 5.280 125.286 119.950 0.093 0.000 2.551 299 F HA 0.573 5.101 4.527 0.000 0.000 0.316 299 F C -0.201 175.679 175.800 0.134 0.000 1.089 299 F CA -1.062 57.010 58.000 0.120 0.000 0.915 299 F CB 1.947 41.051 39.000 0.173 0.000 1.186 299 F HN -0.061 nan 8.300 nan 0.000 0.456 300 V N 3.605 123.707 119.914 0.314 0.000 2.357 300 V HA 0.409 4.530 4.120 0.000 0.000 0.284 300 V C -0.606 175.719 176.094 0.385 0.000 1.018 300 V CA -0.820 61.665 62.300 0.308 0.000 0.841 300 V CB 1.611 33.565 31.823 0.217 0.000 0.991 300 V HN 0.530 nan 8.190 nan 0.000 0.437 301 V N 6.033 126.133 119.914 0.311 0.000 2.318 301 V HA 0.476 4.596 4.120 0.000 0.000 0.271 301 V C 0.245 176.494 176.094 0.258 0.000 1.030 301 V CA -0.542 61.908 62.300 0.249 0.000 0.844 301 V CB 0.973 32.895 31.823 0.165 0.000 1.015 301 V HN 0.860 nan 8.190 nan 0.000 0.460 302 R N 4.530 125.197 120.500 0.278 0.000 2.320 302 R HA 0.347 4.688 4.340 0.000 0.000 0.319 302 R C 0.083 176.493 176.300 0.184 0.000 0.969 302 R CA -0.478 55.777 56.100 0.258 0.000 0.857 302 R CB 0.962 31.467 30.300 0.341 0.000 1.160 302 R HN 0.835 nan 8.270 nan 0.000 0.491 303 Q N 3.836 123.726 119.800 0.150 0.000 2.304 303 Q HA -0.036 4.304 4.340 0.000 0.000 0.301 303 Q C -1.183 174.871 176.000 0.091 0.000 1.063 303 Q CA 0.299 56.163 55.803 0.101 0.000 0.947 303 Q CB 0.702 29.489 28.738 0.082 0.000 1.201 303 Q HN 0.525 nan 8.270 nan 0.000 0.389 304 L N 3.823 125.086 121.223 0.067 0.000 2.322 304 L HA 0.570 4.910 4.340 0.000 0.000 0.269 304 L C -1.203 175.690 176.870 0.038 0.000 1.012 304 L CA -0.215 54.660 54.840 0.059 0.000 0.815 304 L CB 1.980 44.076 42.059 0.061 0.000 1.295 304 L HN 0.684 nan 8.230 nan 0.000 0.438 305 K N 1.868 122.289 120.400 0.034 0.000 2.553 305 K HA 0.595 4.916 4.320 0.000 0.000 0.250 305 K C -0.277 176.336 176.600 0.021 0.000 0.953 305 K CA -0.132 56.169 56.287 0.022 0.000 0.800 305 K CB 1.807 34.319 32.500 0.020 0.000 1.243 305 K HN 0.793 nan 8.250 nan 0.000 0.435 306 G N 2.139 110.948 108.800 0.015 0.000 2.131 306 G HA2 -0.204 3.756 3.960 0.000 0.000 0.201 306 G HA3 -0.204 3.756 3.960 0.000 0.000 0.201 306 G C -0.424 174.487 174.900 0.018 0.000 1.000 306 G CA -0.083 45.026 45.100 0.015 0.000 0.680 306 G HN 0.634 nan 8.290 nan 0.000 0.514 307 D N -0.979 119.433 120.400 0.019 0.000 2.341 307 D HA 0.615 5.255 4.640 0.000 0.000 0.245 307 D C 1.534 177.844 176.300 0.017 0.000 1.106 307 D CA -0.347 53.666 54.000 0.022 0.000 0.905 307 D CB 0.681 41.497 40.800 0.026 0.000 1.202 307 D HN 0.054 nan 8.370 nan 0.000 0.426 308 R N 0.141 120.652 120.500 0.018 0.000 2.189 308 R HA 0.097 4.437 4.340 0.000 0.000 0.203 308 R C 1.444 177.752 176.300 0.013 0.000 1.012 308 R CA 1.060 57.168 56.100 0.014 0.000 1.015 308 R CB 0.031 30.340 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.380 111.183 114.554 0.015 0.000 3.186 309 T HA 0.313 4.663 4.350 0.000 0.000 0.257 309 T C 1.118 175.825 174.700 0.012 0.000 1.029 309 T CA 0.164 62.271 62.100 0.013 0.000 0.916 309 T CB 0.555 69.431 68.868 0.013 0.000 1.041 309 T HN 0.289 nan 8.240 nan 0.000 0.562 310 G N 1.790 110.596 108.800 0.011 0.000 2.148 310 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 310 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 310 G C -0.038 174.868 174.900 0.010 0.000 0.981 310 G CA -0.279 44.825 45.100 0.008 0.000 0.670 310 G HN 0.554 nan 8.290 nan 0.000 0.528 311 K N 0.573 120.983 120.400 0.016 0.000 2.276 311 K HA 0.495 4.815 4.320 0.000 0.000 0.283 311 K C 1.638 178.251 176.600 0.020 0.000 1.044 311 K CA -0.145 56.154 56.287 0.021 0.000 0.944 311 K CB 1.216 33.735 32.500 0.031 0.000 1.012 311 K HN 0.586 nan 8.250 nan 0.000 0.472 312 I N -1.659 118.920 120.570 0.015 0.000 3.708 312 I HA 0.304 4.474 4.170 0.000 0.000 0.302 312 I C 0.338 176.471 176.117 0.026 0.000 1.255 312 I CA -0.128 61.177 61.300 0.008 0.000 1.362 312 I CB 0.658 38.647 38.000 -0.019 0.000 1.100 312 I HN 0.297 nan 8.210 nan 0.000 0.434 313 A N 0.958 123.800 122.820 0.037 0.000 2.517 313 A HA 0.587 4.907 4.320 0.000 0.000 0.297 313 A C -1.726 175.894 177.584 0.061 0.000 1.050 313 A CA -0.622 51.449 52.037 0.057 0.000 0.694 313 A CB 1.146 20.176 19.000 0.050 0.000 1.277 313 A HN 0.139 nan 8.150 nan 0.000 0.400 314 D N 1.273 121.717 120.400 0.073 0.000 2.210 314 D HA 0.597 5.238 4.640 0.000 0.000 0.249 314 D C -0.337 175.932 176.300 -0.051 0.000 1.062 314 D CA 0.358 54.353 54.000 -0.009 0.000 0.891 314 D CB 1.497 42.233 40.800 -0.105 0.000 1.186 314 D HN 0.443 nan 8.370 nan 0.000 0.432 315 I N 1.690 122.175 120.570 -0.141 0.000 2.545 315 I HA 0.269 4.439 4.170 0.000 0.000 0.292 315 I C -1.032 174.991 176.117 -0.157 0.000 1.040 315 I CA -0.945 60.346 61.300 -0.014 0.000 1.068 315 I CB 1.495 39.552 38.000 0.095 0.000 1.251 315 I HN 0.191 nan 8.210 nan 0.000 0.424 316 Y N 4.186 124.602 120.300 0.193 0.000 2.345 316 Y HA 0.366 4.917 4.550 0.000 0.000 0.331 316 Y C 0.060 175.970 175.900 0.017 0.000 0.959 316 Y CA -0.646 57.508 58.100 0.091 0.000 1.204 316 Y CB 1.375 39.787 38.460 -0.080 0.000 1.135 316 Y HN 0.475 nan 8.280 nan 0.000 0.477 317 Q N 3.590 123.461 119.800 0.119 0.000 2.241 317 Q HA 0.541 4.881 4.340 0.000 0.000 0.254 317 Q C -1.827 174.056 176.000 -0.196 0.000 0.917 317 Q CA -0.946 54.766 55.803 -0.152 0.000 0.919 317 Q CB 1.457 30.173 28.738 -0.037 0.000 1.237 317 Q HN 0.753 nan 8.270 nan 0.000 0.434 318 L N 3.928 124.947 121.223 -0.340 0.000 2.346 318 L HA 0.444 4.784 4.340 0.000 0.000 0.274 318 L C -1.073 175.662 176.870 -0.225 0.000 1.007 318 L CA -0.325 54.378 54.840 -0.228 0.000 0.818 318 L CB 1.822 43.752 42.059 -0.215 0.000 1.284 318 L HN 0.676 nan 8.230 nan 0.000 0.424 319 N N 3.704 122.324 118.700 -0.133 0.000 3.091 319 N HA 0.348 5.088 4.740 0.000 0.000 0.255 319 N C -0.487 174.978 175.510 -0.075 0.000 1.204 319 N CA 0.020 53.011 53.050 -0.099 0.000 0.990 319 N CB 0.994 39.446 38.487 -0.059 0.000 1.260 319 N HN 0.694 nan 8.380 nan 0.000 0.502 320 A N 2.374 125.143 122.820 -0.085 0.000 2.734 320 A HA 0.095 4.415 4.320 0.000 0.000 0.279 320 A C 1.353 178.910 177.584 -0.046 0.000 1.386 320 A CA -0.294 51.706 52.037 -0.062 0.000 0.987 320 A CB -0.254 18.705 19.000 -0.069 0.000 1.041 320 A HN 0.678 nan 8.150 nan 0.000 0.569 321 Q N 0.003 119.780 119.800 -0.038 0.000 2.472 321 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 321 Q C -0.378 175.610 176.000 -0.020 0.000 0.958 321 Q CA 0.563 56.351 55.803 -0.026 0.000 0.932 321 Q CB 0.218 28.945 28.738 -0.019 0.000 1.007 321 Q HN 0.559 nan 8.270 nan 0.000 0.508 322 D N -0.858 119.529 120.400 -0.022 0.000 2.460 322 D HA 0.229 4.869 4.640 0.000 0.000 0.232 322 D C -0.057 176.232 176.300 -0.020 0.000 1.079 322 D CA -0.194 53.795 54.000 -0.017 0.000 0.864 322 D CB 1.330 42.121 40.800 -0.014 0.000 1.048 322 D HN 0.180 nan 8.370 nan 0.000 0.523 323 A N 2.709 125.518 122.820 -0.018 0.000 2.272 323 A HA -0.124 4.196 4.320 0.000 0.000 0.213 323 A C 1.940 179.515 177.584 -0.015 0.000 1.183 323 A CA 1.499 53.525 52.037 -0.018 0.000 0.719 323 A CB -0.339 18.652 19.000 -0.015 0.000 0.771 323 A HN 0.540 nan 8.150 nan 0.000 0.484 324 S N -0.146 115.546 115.700 -0.013 0.000 2.377 324 S HA 0.106 4.577 4.470 0.000 0.000 0.223 324 S C 2.037 176.630 174.600 -0.011 0.000 1.030 324 S CA 0.838 59.032 58.200 -0.010 0.000 0.970 324 S CB -0.673 62.523 63.200 -0.007 0.000 0.830 324 S HN 0.877 nan 8.310 nan 0.000 0.473 325 A N 1.286 124.096 122.820 -0.017 0.000 2.131 325 A HA 0.069 4.389 4.320 0.000 0.000 0.220 325 A C 2.041 179.609 177.584 -0.026 0.000 1.158 325 A CA 1.534 53.558 52.037 -0.021 0.000 0.665 325 A CB -0.828 18.154 19.000 -0.030 0.000 0.795 325 A HN 0.496 nan 8.150 nan 0.000 0.460 326 M N -0.732 118.853 119.600 -0.024 0.000 2.632 326 M HA -0.001 4.479 4.480 0.000 0.000 0.256 326 M C 1.699 177.993 176.300 -0.011 0.000 1.080 326 M CA 0.738 56.024 55.300 -0.023 0.000 1.084 326 M CB -0.493 32.094 32.600 -0.021 0.000 1.439 326 M HN 0.205 nan 8.290 nan 0.000 0.509 327 V N -0.533 119.377 119.914 -0.007 0.000 2.626 327 V HA -0.199 3.921 4.120 0.000 0.000 0.252 327 V C 1.898 177.998 176.094 0.010 0.000 1.067 327 V CA 1.557 63.858 62.300 0.002 0.000 1.081 327 V CB -0.209 31.616 31.823 0.003 0.000 0.686 327 V HN 0.556 nan 8.190 nan 0.000 0.468 328 L N 0.173 121.400 121.223 0.007 0.000 2.109 328 L HA 0.032 4.372 4.340 0.000 0.000 0.207 328 L C 2.649 179.544 176.870 0.042 0.000 1.086 328 L CA 1.401 56.255 54.840 0.022 0.000 0.760 328 L CB -1.217 40.846 42.059 0.006 0.000 0.910 328 L HN 0.459 nan 8.230 nan 0.000 0.437 329 G N -0.184 108.625 108.800 0.014 0.000 2.479 329 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 329 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 329 G C 1.652 176.592 174.900 0.066 0.000 1.115 329 G CA 1.366 46.484 45.100 0.031 0.000 0.757 329 G HN 0.467 nan 8.290 nan 0.000 0.560 330 T N -2.194 112.386 114.554 0.043 0.000 3.081 330 T HA 0.173 4.523 4.350 0.000 0.000 0.255 330 T C 1.515 176.235 174.700 0.035 0.000 1.113 330 T CA 0.928 63.047 62.100 0.033 0.000 1.082 330 T CB 0.084 68.962 68.868 0.017 0.000 0.939 330 T HN 0.407 nan 8.240 nan 0.000 0.506 331 E N -0.166 120.067 120.200 0.055 0.000 2.548 331 E HA 0.289 4.639 4.350 0.000 0.000 0.206 331 E C -0.879 175.761 176.600 0.068 0.000 1.005 331 E CA -0.510 55.914 56.400 0.041 0.000 0.951 331 E CB 0.368 30.088 29.700 0.034 0.000 1.035 331 E HN 0.508 nan 8.360 nan 0.000 0.470 332 F N 2.769 122.680 119.950 -0.065 0.000 2.361 332 F HA 0.221 4.748 4.527 0.000 0.000 0.364 332 F C -0.117 175.623 175.800 -0.099 0.000 1.120 332 F CA -0.934 57.008 58.000 -0.097 0.000 1.102 332 F CB 0.756 39.692 39.000 -0.105 0.000 1.183 332 F HN -0.223 nan 8.300 nan 0.000 0.476 333 Q N 6.911 126.339 119.800 -0.621 0.000 2.296 333 Q HA 0.279 4.619 4.340 0.000 0.000 0.263 333 Q C -0.191 175.439 176.000 -0.617 0.000 1.026 333 Q CA -0.034 55.485 55.803 -0.474 0.000 0.912 333 Q CB 1.396 29.916 28.738 -0.364 0.000 1.198 333 Q HN 0.742 nan 8.270 nan 0.000 0.407 334 L N 1.800 122.861 121.223 -0.270 0.000 2.475 334 L HA 0.259 4.599 4.340 0.000 0.000 0.253 334 L C 0.574 177.356 176.870 -0.146 0.000 1.198 334 L CA -0.236 54.523 54.840 -0.135 0.000 0.814 334 L CB 0.453 42.510 42.059 -0.004 0.000 1.134 334 L HN 0.466 nan 8.230 nan 0.000 0.478 335 Q N 0.243 119.996 119.800 -0.079 0.000 2.421 335 Q HA 0.367 4.707 4.340 0.000 0.000 0.280 335 Q C -2.500 173.471 176.000 -0.048 0.000 1.085 335 Q CA -2.008 53.754 55.803 -0.068 0.000 0.807 335 Q CB 2.356 31.064 28.738 -0.050 0.000 1.405 335 Q HN 0.285 nan 8.270 nan 0.000 0.419 336 P HA -0.135 nan 4.420 nan 0.000 0.257 336 P C -1.271 176.007 177.300 -0.037 0.000 1.162 336 P CA 1.154 64.134 63.100 -0.200 0.000 0.762 336 P CB -0.021 31.586 31.700 -0.155 0.000 0.753 337 Y N -0.270 120.046 120.300 0.026 0.000 4.838 337 Y HA -0.213 4.337 4.550 0.000 0.000 0.247 337 Y C 0.572 176.621 175.900 0.248 0.000 1.009 337 Y CA 0.300 58.523 58.100 0.204 0.000 2.046 337 Y CB -2.715 35.874 38.460 0.216 0.000 1.549 337 Y HN 0.360 nan 8.280 nan 0.000 0.651 338 D N 0.865 121.408 120.400 0.239 0.000 2.339 338 D HA 0.522 5.162 4.640 0.000 0.000 0.245 338 D C 0.593 177.094 176.300 0.335 0.000 1.115 338 D CA 0.175 54.327 54.000 0.254 0.000 0.917 338 D CB 0.735 41.641 40.800 0.177 0.000 1.192 338 D HN 0.206 nan 8.370 nan 0.000 0.428 339 I N 1.176 121.941 120.570 0.325 0.000 2.406 339 I HA 0.231 4.401 4.170 0.000 0.000 0.290 339 I C -0.465 175.825 176.117 0.290 0.000 0.999 339 I CA -0.989 60.512 61.300 0.336 0.000 1.124 339 I CB 1.878 40.045 38.000 0.279 0.000 1.289 339 I HN -0.111 nan 8.210 nan 0.000 0.441 340 V N 6.972 127.048 119.914 0.269 0.000 2.370 340 V HA 0.318 4.438 4.120 0.000 0.000 0.279 340 V C -1.038 175.232 176.094 0.292 0.000 1.029 340 V CA -0.478 61.966 62.300 0.240 0.000 0.870 340 V CB 1.483 33.399 31.823 0.155 0.000 0.984 340 V HN 0.506 nan 8.190 nan 0.000 0.451 341 Y N 4.566 124.979 120.300 0.187 0.000 2.442 341 Y HA 0.729 5.279 4.550 0.000 0.000 0.344 341 Y C -0.722 175.320 175.900 0.236 0.000 0.976 341 Y CA -0.732 57.483 58.100 0.192 0.000 1.040 341 Y CB 2.103 40.671 38.460 0.180 0.000 1.228 341 Y HN 0.377 nan 8.280 nan 0.000 0.451 342 V N 4.585 124.172 119.914 -0.546 0.000 2.604 342 V HA 0.498 4.618 4.120 0.000 0.000 0.305 342 V C -0.210 175.586 176.094 -0.498 0.000 1.043 342 V CA -0.716 61.395 62.300 -0.314 0.000 0.888 342 V CB 1.788 33.498 31.823 -0.188 0.000 0.995 342 V HN 0.873 nan 8.190 nan 0.000 0.429 343 T N 0.386 114.898 114.554 -0.069 0.000 2.934 343 T HA 0.505 4.855 4.350 0.000 0.000 0.283 343 T C 0.060 174.774 174.700 0.022 0.000 1.005 343 T CA -0.513 61.623 62.100 0.059 0.000 1.041 343 T CB 1.347 70.388 68.868 0.287 0.000 1.042 343 T HN 0.589 nan 8.240 nan 0.000 0.505 344 T N 2.199 116.781 114.554 0.046 0.000 2.889 344 T HA 0.601 4.951 4.350 0.000 0.000 0.291 344 T C 0.785 175.509 174.700 0.039 0.000 0.995 344 T CA -0.467 61.650 62.100 0.029 0.000 1.092 344 T CB 0.900 69.788 68.868 0.033 0.000 0.954 344 T HN 0.994 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.024 0.000 2.254 345 A HA 0.000 4.320 4.320 0.000 0.000 0.244 345 A CA 0.000 52.052 52.037 0.024 0.000 0.836 345 A CB 0.000 19.009 19.000 0.014 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486