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_G 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 0.693 nan 4.420 nan 0.000 0.277 25 P C 0.249 177.552 177.300 0.004 0.000 1.271 25 P CA 0.424 63.526 63.100 0.003 0.000 0.795 25 P CB 0.439 32.141 31.700 0.004 0.000 1.101 26 G N -0.282 108.520 108.800 0.004 0.000 2.645 26 G HA2 -0.157 3.803 3.960 0.000 0.000 0.239 26 G HA3 -0.157 3.803 3.960 0.000 0.000 0.239 26 G C -0.615 174.288 174.900 0.004 0.000 1.331 26 G CA -0.240 44.863 45.100 0.005 0.000 0.890 26 G HN 0.722 nan 8.290 nan 0.000 0.572 27 Q N -0.894 118.909 119.800 0.004 0.000 2.633 27 Q HA 0.715 5.055 4.340 0.000 0.000 0.208 27 Q C 0.330 176.332 176.000 0.003 0.000 1.010 27 Q CA -0.456 55.349 55.803 0.004 0.000 0.982 27 Q CB 1.802 30.542 28.738 0.004 0.000 1.334 27 Q HN 1.903 nan 8.270 nan 0.000 0.508 28 G N -0.021 108.781 108.800 0.003 0.000 2.429 28 G HA2 0.446 4.407 3.960 0.000 0.000 0.300 28 G HA3 0.446 4.407 3.960 0.000 0.000 0.300 28 G C -2.275 172.625 174.900 0.001 0.000 1.598 28 G CA -0.651 44.450 45.100 0.002 0.000 0.863 28 G HN 0.359 nan 8.290 nan 0.000 0.614 29 L N 1.751 122.974 121.223 0.001 0.000 2.470 29 L HA 0.677 5.017 4.340 0.000 0.000 0.268 29 L C -1.245 175.625 176.870 -0.001 0.000 0.964 29 L CA -0.924 53.916 54.840 0.000 0.000 0.839 29 L CB 2.280 44.339 42.059 0.001 0.000 1.276 29 L HN 0.958 nan 8.230 nan 0.000 0.403 30 N N 0.840 119.539 118.700 -0.001 0.000 2.972 30 N HA 0.502 5.242 4.740 0.000 0.000 0.262 30 N C -1.394 174.115 175.510 -0.002 0.000 1.478 30 N CA -0.661 52.388 53.050 -0.002 0.000 0.841 30 N CB 1.730 40.215 38.487 -0.003 0.000 1.512 30 N HN 0.243 nan 8.380 nan 0.000 0.548 31 S N -0.869 114.830 115.700 -0.003 0.000 2.130 31 S HA 0.449 4.919 4.470 0.000 0.000 0.165 31 S C -0.709 173.889 174.600 -0.003 0.000 1.677 31 S CA -0.541 57.657 58.200 -0.002 0.000 1.227 31 S CB -0.246 62.953 63.200 -0.002 0.000 1.115 31 S HN 0.441 nan 8.310 nan 0.000 0.452 32 L N 1.487 122.709 121.223 -0.003 0.000 3.016 32 L HA 0.534 4.874 4.340 0.000 0.000 0.267 32 L C 1.106 177.974 176.870 -0.003 0.000 1.182 32 L CA 0.548 55.386 54.840 -0.004 0.000 0.997 32 L CB -0.054 42.003 42.059 -0.004 0.000 1.354 32 L HN 0.592 nan 8.230 nan 0.000 0.569 33 R N -1.892 118.607 120.500 -0.002 0.000 2.494 33 R HA 0.200 4.540 4.340 0.000 0.000 0.400 33 R C 0.469 176.768 176.300 -0.002 0.000 0.856 33 R CA -0.105 55.994 56.100 -0.002 0.000 1.112 33 R CB 0.794 31.093 30.300 -0.002 0.000 1.697 33 R HN 0.024 nan 8.270 nan 0.000 0.544 34 K N 0.662 121.061 120.400 -0.002 0.000 2.842 34 K HA 0.257 4.577 4.320 0.000 0.000 0.310 34 K C -0.184 176.415 176.600 -0.001 0.000 0.992 34 K CA -0.580 55.706 56.287 -0.001 0.000 1.207 34 K CB 0.253 32.752 32.500 -0.001 0.000 1.478 34 K HN -0.198 nan 8.250 nan 0.000 0.601 35 N N 0.373 119.072 118.700 -0.001 0.000 2.746 35 N HA 0.149 4.889 4.740 0.000 0.000 0.250 35 N C -1.731 173.779 175.510 0.000 0.000 1.146 35 N CA -0.224 52.826 53.050 -0.001 0.000 0.828 35 N CB 0.884 39.371 38.487 -0.001 0.000 1.158 35 N HN 0.119 nan 8.380 nan 0.000 0.519 36 V N 3.376 123.290 119.914 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 0.004 0.000 1.107 36 V CA -0.566 61.736 62.300 0.002 0.000 1.069 36 V CB 0.215 32.038 31.823 0.002 0.000 1.177 36 V HN 0.326 nan 8.190 nan 0.000 0.492 37 V N 5.369 125.286 119.914 0.004 0.000 2.441 37 V HA -0.018 4.102 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 0.323 62.626 62.300 0.004 0.000 1.116 37 V CB -0.429 31.395 31.823 0.003 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.109 124.314 120.200 0.008 0.000 2.425 38 E HA 0.403 4.753 4.350 0.000 0.000 0.258 38 E C -0.418 176.190 176.600 0.013 0.000 1.151 38 E CA 0.041 56.448 56.400 0.012 0.000 0.958 38 E CB 1.003 30.708 29.700 0.008 0.000 0.968 38 E HN 0.483 nan 8.360 nan 0.000 0.451 39 L N 0.784 122.019 121.223 0.019 0.000 2.479 39 L HA 0.208 4.548 4.340 0.000 0.000 0.255 39 L C -1.923 174.960 176.870 0.021 0.000 1.026 39 L CA -1.789 53.061 54.840 0.017 0.000 0.842 39 L CB 1.926 43.995 42.059 0.017 0.000 1.444 39 L HN 0.256 nan 8.230 nan 0.000 0.409 40 P HA -0.160 nan 4.420 nan 0.000 0.219 40 P C -0.241 177.076 177.300 0.028 0.000 1.144 40 P CA 1.399 64.508 63.100 0.015 0.000 0.806 40 P CB 0.010 31.714 31.700 0.006 0.000 0.771 41 D N -3.155 117.272 120.400 0.044 0.000 2.997 41 D HA 0.125 4.765 4.640 0.000 0.000 0.362 41 D C 0.359 176.760 176.300 0.169 0.000 1.298 41 D CA -0.226 53.825 54.000 0.086 0.000 0.756 41 D CB -0.279 40.561 40.800 0.066 0.000 1.216 41 D HN -0.157 nan 8.370 nan 0.000 0.496 42 S N 0.572 116.346 115.700 0.123 0.000 2.406 42 S HA -0.116 4.354 4.470 0.000 0.000 0.228 42 S C 0.710 175.376 174.600 0.109 0.000 1.020 42 S CA 1.197 59.481 58.200 0.141 0.000 0.965 42 S CB -0.058 63.180 63.200 0.064 0.000 0.798 42 S HN 0.544 nan 8.310 nan 0.000 0.488 43 D N 0.884 121.307 120.400 0.039 0.000 2.722 43 D HA 0.109 4.749 4.640 0.000 0.000 0.239 43 D C -0.027 176.220 176.300 -0.088 0.000 1.249 43 D CA -0.736 53.217 54.000 -0.078 0.000 0.830 43 D CB -1.345 39.422 40.800 -0.055 0.000 1.025 43 D HN 0.538 nan 8.370 nan 0.000 0.486 44 Y N -1.064 119.225 120.300 -0.019 0.000 2.805 44 Y HA 0.162 4.713 4.550 0.000 0.000 0.331 44 Y C 0.359 176.246 175.900 -0.022 0.000 1.241 44 Y CA -0.975 57.113 58.100 -0.019 0.000 1.546 44 Y CB 0.404 38.852 38.460 -0.020 0.000 1.248 44 Y HN -0.145 nan 8.280 nan 0.000 0.559 45 D N 5.625 126.036 120.400 0.019 0.000 2.416 45 D HA -0.028 4.612 4.640 0.000 0.000 0.240 45 D C 0.858 177.185 176.300 0.046 0.000 1.250 45 D CA -0.074 53.906 54.000 -0.033 0.000 0.967 45 D CB 0.564 41.354 40.800 -0.017 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.200 125.443 121.223 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 1.973 56.895 54.840 0.136 0.000 0.769 46 L CB -0.296 41.810 42.059 0.080 0.000 0.890 46 L HN 0.341 nan 8.230 nan 0.000 0.435 47 D N -0.805 119.598 120.400 0.006 0.000 2.310 47 D HA -0.132 4.508 4.640 0.000 0.000 0.212 47 D C 1.779 178.078 176.300 -0.001 0.000 0.965 47 D CA 0.654 54.649 54.000 -0.008 0.000 0.879 47 D CB -0.055 40.729 40.800 -0.025 0.000 0.921 47 D HN 0.376 nan 8.370 nan 0.000 0.510 48 K N 0.156 120.563 120.400 0.013 0.000 2.400 48 K HA 0.161 4.481 4.320 0.000 0.000 0.194 48 K C 1.573 178.185 176.600 0.020 0.000 1.033 48 K CA 0.039 56.334 56.287 0.012 0.000 1.021 48 K CB 0.559 33.068 32.500 0.015 0.000 0.808 48 K HN 0.253 nan 8.250 nan 0.000 0.505 49 L N 1.013 122.256 121.223 0.033 0.000 2.769 49 L HA 0.159 4.500 4.340 0.000 0.000 0.240 49 L C 0.315 177.199 176.870 0.023 0.000 1.163 49 L CA -0.313 54.545 54.840 0.031 0.000 0.962 49 L CB 0.688 42.774 42.059 0.046 0.000 1.258 49 L HN -0.211 nan 8.230 nan 0.000 0.513 50 V N -3.672 116.252 119.914 0.016 0.000 3.040 50 V HA 0.638 4.758 4.120 0.000 0.000 0.312 50 V C -1.023 175.074 176.094 0.006 0.000 1.115 50 V CA -0.756 61.553 62.300 0.016 0.000 0.998 50 V CB 2.351 34.179 31.823 0.010 0.000 1.042 50 V HN 0.037 nan 8.190 nan 0.000 0.433 51 N N 1.533 120.247 118.700 0.024 0.000 2.361 51 N HA 0.752 5.492 4.740 0.000 0.000 0.302 51 N C -0.986 174.522 175.510 -0.003 0.000 1.074 51 N CA -0.352 52.697 53.050 -0.002 0.000 0.850 51 N CB 2.037 40.577 38.487 0.088 0.000 1.228 51 N HN 0.705 nan 8.380 nan 0.000 0.491 52 V N 2.179 122.022 119.914 -0.118 0.000 2.555 52 V HA 0.483 4.604 4.120 0.000 0.000 0.302 52 V C -1.059 174.925 176.094 -0.184 0.000 1.038 52 V CA -0.667 61.601 62.300 -0.053 0.000 0.887 52 V CB 0.919 32.736 31.823 -0.010 0.000 0.991 52 V HN 0.534 nan 8.190 nan 0.000 0.434 53 Y N 3.933 124.147 120.300 -0.142 0.000 2.425 53 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 53 Y C -2.460 173.454 175.900 0.024 0.000 0.969 53 Y CA -2.793 55.274 58.100 -0.054 0.000 1.052 53 Y CB 2.494 40.923 38.460 -0.052 0.000 1.215 53 Y HN 0.445 nan 8.280 nan 0.000 0.451 54 P HA 0.115 nan 4.420 nan 0.000 0.282 54 P C -0.401 176.986 177.300 0.146 0.000 1.262 54 P CA -0.381 62.787 63.100 0.113 0.000 0.773 54 P CB 0.687 32.428 31.700 0.068 0.000 0.879 55 M N 3.885 123.537 119.600 0.087 0.000 2.982 55 M HA 0.042 4.522 4.480 0.000 0.000 0.293 55 M C -0.035 176.298 176.300 0.055 0.000 1.611 55 M CA 0.387 55.722 55.300 0.058 0.000 1.576 55 M CB -0.873 31.682 32.600 -0.074 0.000 1.555 55 M HN 0.360 nan 8.290 nan 0.000 0.485 56 T N 1.614 116.226 114.554 0.096 0.000 2.929 56 T HA 0.511 4.861 4.350 0.000 0.000 0.284 56 T C -2.140 172.603 174.700 0.072 0.000 1.014 56 T CA -1.906 60.238 62.100 0.074 0.000 1.051 56 T CB 1.328 70.245 68.868 0.082 0.000 1.028 56 T HN 0.303 nan 8.240 nan 0.000 0.485 57 P HA 0.043 nan 4.420 nan 0.000 0.219 57 P C 1.607 178.938 177.300 0.052 0.000 1.146 57 P CA 0.995 64.123 63.100 0.046 0.000 0.808 57 P CB -0.238 31.482 31.700 0.033 0.000 0.779 58 G N -0.534 108.302 108.800 0.059 0.000 2.453 58 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 58 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 58 G C 1.373 176.319 174.900 0.077 0.000 1.147 58 G CA 0.131 45.267 45.100 0.061 0.000 0.802 58 G HN 0.216 nan 8.290 nan 0.000 0.535 59 L N 0.903 122.188 121.223 0.103 0.000 2.046 59 L HA 0.009 4.349 4.340 0.000 0.000 0.208 59 L C 2.487 179.419 176.870 0.103 0.000 1.077 59 L CA 1.290 56.209 54.840 0.132 0.000 0.747 59 L CB -0.241 41.934 42.059 0.192 0.000 0.896 59 L HN 0.058 nan 8.230 nan 0.000 0.432 60 I N -0.215 120.412 120.570 0.095 0.000 2.142 60 I HA -0.269 3.901 4.170 0.000 0.000 0.240 60 I C 2.189 178.327 176.117 0.034 0.000 1.078 60 I CA 1.303 62.647 61.300 0.073 0.000 1.343 60 I CB -1.696 36.349 38.000 0.075 0.000 1.046 60 I HN 0.283 nan 8.210 nan 0.000 0.405 61 D N 0.376 120.798 120.400 0.035 0.000 2.190 61 D HA -0.239 4.402 4.640 0.000 0.000 0.200 61 D C 2.181 178.492 176.300 0.018 0.000 0.992 61 D CA 1.081 55.095 54.000 0.023 0.000 0.854 61 D CB -0.109 40.706 40.800 0.026 0.000 0.936 61 D HN 0.499 nan 8.370 nan 0.000 0.462 62 Q N -0.199 119.618 119.800 0.029 0.000 2.033 62 Q HA -0.018 4.322 4.340 0.000 0.000 0.196 62 Q C 2.332 178.333 176.000 0.000 0.000 0.970 62 Q CA 0.572 56.390 55.803 0.025 0.000 0.828 62 Q CB 0.020 28.788 28.738 0.050 0.000 0.895 62 Q HN 0.244 nan 8.270 nan 0.000 0.440 63 L N 0.556 121.770 121.223 -0.014 0.000 2.217 63 L HA -0.019 4.321 4.340 0.000 0.000 0.211 63 L C 1.266 178.083 176.870 -0.089 0.000 1.107 63 L CA 0.172 54.970 54.840 -0.071 0.000 0.783 63 L CB -0.193 41.789 42.059 -0.127 0.000 0.919 63 L HN 0.145 nan 8.230 nan 0.000 0.442 64 R N 1.675 122.139 120.500 -0.060 0.000 2.485 64 R HA -0.031 4.309 4.340 0.000 0.000 0.304 64 R C -2.129 174.140 176.300 -0.052 0.000 0.934 64 R CA -1.089 54.976 56.100 -0.058 0.000 1.102 64 R CB 0.146 30.429 30.300 -0.028 0.000 0.906 64 R HN -0.050 nan 8.270 nan 0.000 0.407 65 P HA 0.025 nan 4.420 nan 0.000 0.272 65 P C -0.874 176.409 177.300 -0.027 0.000 1.223 65 P CA -0.315 62.754 63.100 -0.051 0.000 0.784 65 P CB 0.632 32.294 31.700 -0.062 0.000 0.923 66 E N 2.400 122.587 120.200 -0.020 0.000 2.413 66 E HA 0.115 4.465 4.350 0.000 0.000 0.263 66 E C -1.962 174.635 176.600 -0.005 0.000 1.015 66 E CA -1.015 55.378 56.400 -0.011 0.000 0.916 66 E CB -0.644 29.050 29.700 -0.010 0.000 0.947 66 E HN 0.304 nan 8.360 nan 0.000 0.440 67 P HA 0.098 nan 4.420 nan 0.000 0.276 67 P C -1.279 176.016 177.300 -0.008 0.000 1.230 67 P CA -0.360 62.740 63.100 0.000 0.000 0.776 67 P CB 0.834 32.532 31.700 -0.004 0.000 0.888 68 V N 4.715 124.623 119.914 -0.009 0.000 2.368 68 V HA 0.223 4.343 4.120 0.000 0.000 0.266 68 V C 0.762 176.816 176.094 -0.068 0.000 1.045 68 V CA -0.433 61.838 62.300 -0.047 0.000 0.899 68 V CB -0.162 31.610 31.823 -0.085 0.000 1.006 68 V HN 0.435 nan 8.190 nan 0.000 0.470 69 I N 2.232 122.767 120.570 -0.059 0.000 2.783 69 I HA 0.893 5.064 4.170 0.000 0.000 0.312 69 I C 0.577 176.650 176.117 -0.074 0.000 0.988 69 I CA -0.755 60.510 61.300 -0.058 0.000 1.182 69 I CB 1.430 39.406 38.000 -0.041 0.000 1.368 69 I HN 0.532 nan 8.210 nan 0.000 0.511 70 A N 4.455 127.234 122.820 -0.069 0.000 2.477 70 A HA 0.514 4.834 4.320 0.000 0.000 0.246 70 A C 0.064 177.613 177.584 -0.059 0.000 1.078 70 A CA -0.194 51.801 52.037 -0.070 0.000 0.770 70 A CB 0.134 19.098 19.000 -0.060 0.000 1.011 70 A HN 0.849 nan 8.150 nan 0.000 0.494 71 R N 1.411 121.873 120.500 -0.063 0.000 2.698 71 R HA 0.468 4.808 4.340 0.000 0.000 0.275 71 R C -0.783 175.484 176.300 -0.056 0.000 1.001 71 R CA -0.606 55.461 56.100 -0.055 0.000 0.896 71 R CB 2.316 32.583 30.300 -0.055 0.000 1.218 71 R HN 0.731 nan 8.270 nan 0.000 0.462 72 S N 1.133 116.804 115.700 -0.047 0.000 2.632 72 S HA 0.199 4.669 4.470 0.000 0.000 0.267 72 S C -0.019 174.550 174.600 -0.053 0.000 1.276 72 S CA -0.506 57.666 58.200 -0.047 0.000 0.998 72 S CB 0.599 63.777 63.200 -0.037 0.000 0.953 72 S HN 0.457 nan 8.310 nan 0.000 0.547 73 N N 1.509 120.174 118.700 -0.057 0.000 2.851 73 N HA 0.353 5.093 4.740 0.000 0.000 0.248 73 N C -2.441 173.042 175.510 -0.044 0.000 1.221 73 N CA -2.131 50.882 53.050 -0.062 0.000 0.847 73 N CB 1.141 39.571 38.487 -0.095 0.000 1.150 73 N HN 0.142 nan 8.380 nan 0.000 0.507 74 P HA 0.016 nan 4.420 nan 0.000 0.225 74 P C 0.965 178.259 177.300 -0.010 0.000 1.156 74 P CA 0.797 63.886 63.100 -0.019 0.000 0.787 74 P CB 0.768 32.459 31.700 -0.015 0.000 0.802 75 Q N -0.349 119.444 119.800 -0.011 0.000 1.967 75 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 75 Q C 2.028 178.032 176.000 0.006 0.000 0.985 75 Q CA 1.226 57.031 55.803 0.003 0.000 0.839 75 Q CB -1.555 27.186 28.738 0.005 0.000 0.906 75 Q HN 0.098 nan 8.270 nan 0.000 0.423 76 L N 1.242 122.457 121.223 -0.014 0.000 2.021 76 L HA -0.248 4.092 4.340 0.000 0.000 0.215 76 L C 1.265 178.130 176.870 -0.007 0.000 1.074 76 L CA 2.097 56.927 54.840 -0.016 0.000 0.760 76 L CB -1.038 40.984 42.059 -0.062 0.000 0.889 76 L HN 0.261 nan 8.230 nan 0.000 0.433 77 D N -0.587 119.803 120.400 -0.016 0.000 2.221 77 D HA -0.171 4.469 4.640 0.000 0.000 0.204 77 D C 1.881 178.185 176.300 0.007 0.000 0.982 77 D CA 0.972 54.965 54.000 -0.012 0.000 0.857 77 D CB -0.163 40.627 40.800 -0.018 0.000 0.934 77 D HN 0.457 nan 8.370 nan 0.000 0.475 78 N N 0.212 118.921 118.700 0.015 0.000 2.148 78 N HA -0.068 4.672 4.740 0.000 0.000 0.186 78 N C 1.865 177.403 175.510 0.048 0.000 1.031 78 N CA 0.178 53.244 53.050 0.027 0.000 0.848 78 N CB -0.404 38.099 38.487 0.026 0.000 1.005 78 N HN 0.060 nan 8.380 nan 0.000 0.427 79 L N 1.597 122.855 121.223 0.058 0.000 2.021 79 L HA -0.150 4.190 4.340 0.000 0.000 0.215 79 L C 2.216 179.156 176.870 0.116 0.000 1.074 79 L CA 1.325 56.221 54.840 0.094 0.000 0.760 79 L CB -1.114 41.007 42.059 0.104 0.000 0.889 79 L HN 0.208 nan 8.230 nan 0.000 0.433 80 L N -1.385 119.883 121.223 0.076 0.000 2.191 80 L HA -0.233 4.108 4.340 0.000 0.000 0.212 80 L C 2.495 179.416 176.870 0.085 0.000 1.103 80 L CA 1.009 55.888 54.840 0.066 0.000 0.769 80 L CB -0.444 41.610 42.059 -0.008 0.000 0.908 80 L HN 0.278 nan 8.230 nan 0.000 0.438 81 K N 0.094 120.534 120.400 0.066 0.000 2.103 81 K HA -0.095 4.226 4.320 0.000 0.000 0.204 81 K C 1.954 178.598 176.600 0.075 0.000 1.052 81 K CA 1.403 57.723 56.287 0.055 0.000 0.945 81 K CB 0.132 32.653 32.500 0.035 0.000 0.722 81 K HN 0.288 nan 8.250 nan 0.000 0.443 82 S N -0.740 115.011 115.700 0.085 0.000 2.597 82 S HA 0.041 4.511 4.470 0.000 0.000 0.224 82 S C 0.183 174.838 174.600 0.091 0.000 0.955 82 S CA -0.743 57.501 58.200 0.074 0.000 0.933 82 S CB -0.434 62.796 63.200 0.051 0.000 0.788 82 S HN 0.256 nan 8.310 nan 0.000 0.488 83 Y N 2.668 122.983 120.300 0.025 0.000 2.903 83 Y HA 0.183 4.734 4.550 0.000 0.000 0.338 83 Y C 0.421 176.349 175.900 0.047 0.000 1.265 83 Y CA 0.731 58.848 58.100 0.029 0.000 1.532 83 Y CB 0.259 38.721 38.460 0.004 0.000 1.293 83 Y HN 0.420 nan 8.280 nan 0.000 0.609 84 E N 4.403 124.222 120.200 -0.635 0.000 2.352 84 E HA 0.172 4.522 4.350 0.000 0.000 0.280 84 E C -2.207 174.158 176.600 -0.392 0.000 0.930 84 E CA -0.932 55.288 56.400 -0.301 0.000 0.765 84 E CB 1.192 30.818 29.700 -0.123 0.000 1.219 84 E HN 0.589 nan 8.360 nan 0.000 0.434 85 Y N 3.558 123.770 120.300 -0.147 0.000 2.326 85 Y HA 0.446 4.997 4.550 0.000 0.000 0.337 85 Y C -0.749 175.161 175.900 0.016 0.000 1.023 85 Y CA -0.479 57.606 58.100 -0.025 0.000 1.143 85 Y CB 0.756 39.319 38.460 0.172 0.000 1.183 85 Y HN 0.358 nan 8.280 nan 0.000 0.485 86 R N 7.489 127.606 120.500 -0.638 0.000 2.387 86 R HA 0.413 4.753 4.340 0.000 0.000 0.314 86 R C -0.833 175.062 176.300 -0.675 0.000 0.958 86 R CA -0.938 54.892 56.100 -0.449 0.000 0.846 86 R CB 1.543 31.689 30.300 -0.256 0.000 1.147 86 R HN 0.745 nan 8.270 nan 0.000 0.447 87 I N 2.133 122.538 120.570 -0.276 0.000 2.741 87 I HA -0.020 4.151 4.170 0.000 0.000 0.288 87 I C 1.146 177.197 176.117 -0.110 0.000 1.192 87 I CA 0.624 61.874 61.300 -0.082 0.000 1.426 87 I CB 0.288 38.309 38.000 0.036 0.000 1.367 87 I HN 0.661 nan 8.210 nan 0.000 0.563 88 G N 5.086 113.856 108.800 -0.050 0.000 2.454 88 G HA2 0.537 4.497 3.960 0.000 0.000 0.329 88 G HA3 0.537 4.497 3.960 0.000 0.000 0.329 88 G C -0.581 174.312 174.900 -0.013 0.000 1.177 88 G CA -0.654 44.414 45.100 -0.054 0.000 0.951 88 G HN 0.367 nan 8.290 nan 0.000 0.485 89 V N 0.797 120.700 119.914 -0.019 0.000 2.694 89 V HA 0.384 4.505 4.120 0.000 0.000 0.306 89 V C 1.635 177.722 176.094 -0.012 0.000 1.054 89 V CA 2.179 64.479 62.300 0.001 0.000 1.161 89 V CB 0.697 32.526 31.823 0.010 0.000 0.916 89 V HN 1.874 nan 8.190 nan 0.000 0.490 90 G N 3.638 112.425 108.800 -0.021 0.000 2.218 90 G HA2 -0.166 3.795 3.960 0.000 0.000 0.216 90 G HA3 -0.166 3.795 3.960 0.000 0.000 0.216 90 G C -0.066 174.720 174.900 -0.189 0.000 0.994 90 G CA -0.002 45.040 45.100 -0.096 0.000 0.637 90 G HN 0.660 nan 8.290 nan 0.000 0.505 91 D N 0.209 120.542 120.400 -0.113 0.000 2.344 91 D HA 0.535 5.176 4.640 0.000 0.000 0.244 91 D C 0.448 176.627 176.300 -0.200 0.000 1.134 91 D CA 0.064 53.976 54.000 -0.146 0.000 0.930 91 D CB 1.780 42.544 40.800 -0.059 0.000 1.175 91 D HN 0.223 nan 8.370 nan 0.000 0.437 92 V N 2.371 122.137 119.914 -0.248 0.000 2.459 92 V HA 0.296 4.416 4.120 0.000 0.000 0.295 92 V C -0.259 175.761 176.094 -0.125 0.000 1.029 92 V CA -0.857 61.340 62.300 -0.170 0.000 0.874 92 V CB 1.490 33.194 31.823 -0.199 0.000 0.985 92 V HN 0.282 nan 8.190 nan 0.000 0.438 93 L N 4.544 125.749 121.223 -0.029 0.000 2.322 93 L HA 0.559 4.900 4.340 0.000 0.000 0.279 93 L C -0.064 176.805 176.870 -0.002 0.000 1.036 93 L CA -0.150 54.671 54.840 -0.032 0.000 0.807 93 L CB 1.450 43.515 42.059 0.010 0.000 1.226 93 L HN 0.653 nan 8.230 nan 0.000 0.433 94 M N 3.540 123.123 119.600 -0.028 0.000 2.088 94 M HA 0.455 4.935 4.480 0.000 0.000 0.346 94 M C -1.377 174.920 176.300 -0.005 0.000 1.111 94 M CA -0.568 54.726 55.300 -0.011 0.000 1.017 94 M CB 0.828 33.408 32.600 -0.034 0.000 1.568 94 M HN 0.257 nan 8.290 nan 0.000 0.445 95 V N 4.744 124.677 119.914 0.031 0.000 2.334 95 V HA 0.354 4.474 4.120 0.000 0.000 0.281 95 V C -0.102 175.982 176.094 -0.016 0.000 1.016 95 V CA -0.569 61.738 62.300 0.012 0.000 0.832 95 V CB 1.268 33.122 31.823 0.052 0.000 0.999 95 V HN 0.822 nan 8.190 nan 0.000 0.439 96 T N 4.634 119.121 114.554 -0.111 0.000 2.767 96 T HA 0.549 4.900 4.350 0.000 0.000 0.288 96 T C -0.147 174.387 174.700 -0.278 0.000 0.963 96 T CA -0.359 61.563 62.100 -0.297 0.000 1.019 96 T CB 1.488 69.996 68.868 -0.600 0.000 0.923 96 T HN 0.358 nan 8.240 nan 0.000 0.468 97 V N 3.987 123.771 119.914 -0.216 0.000 2.340 97 V HA 0.246 4.366 4.120 0.000 0.000 0.277 97 V C 0.027 176.154 176.094 0.054 0.000 1.017 97 V CA -1.374 60.944 62.300 0.030 0.000 0.820 97 V CB 0.517 32.422 31.823 0.136 0.000 1.028 97 V HN 0.865 nan 8.190 nan 0.000 0.436 98 W N 2.985 124.350 121.300 0.109 0.000 2.364 98 W HA 0.002 4.662 4.660 0.000 0.000 0.343 98 W C 1.143 177.733 176.519 0.118 0.000 1.237 98 W CA 0.577 57.976 57.345 0.091 0.000 1.319 98 W CB 0.184 29.680 29.460 0.060 0.000 1.179 98 W HN 0.764 nan 8.180 nan 0.000 0.578 99 D N 0.096 120.618 120.400 0.203 0.000 3.059 99 D HA -0.227 4.413 4.640 0.000 0.000 0.213 99 D C -0.333 175.760 176.300 -0.346 0.000 1.144 99 D CA 1.583 55.564 54.000 -0.032 0.000 0.975 99 D CB -1.362 39.421 40.800 -0.030 0.000 1.125 99 D HN 0.549 nan 8.370 nan 0.000 0.412 100 H N -1.983 117.131 119.070 0.074 0.000 2.490 100 H HA 0.218 4.774 4.556 0.000 0.000 0.230 100 H C -1.894 173.450 175.328 0.026 0.000 1.417 100 H CA -1.091 54.996 56.048 0.064 0.000 1.449 100 H CB 1.164 30.986 29.762 0.100 0.000 1.649 100 H HN -0.060 nan 8.280 nan 0.000 0.519 101 P HA -0.203 nan 4.420 nan 0.000 0.220 101 P C 1.547 178.869 177.300 0.036 0.000 1.148 101 P CA 1.040 64.152 63.100 0.019 0.000 0.803 101 P CB 0.493 32.194 31.700 0.002 0.000 0.782 102 E N 0.295 120.539 120.200 0.072 0.000 2.268 102 E HA -0.118 4.233 4.350 0.000 0.000 0.195 102 E C 1.698 178.320 176.600 0.037 0.000 0.995 102 E CA 1.067 57.504 56.400 0.061 0.000 0.836 102 E CB -0.975 28.785 29.700 0.100 0.000 0.763 102 E HN 0.309 nan 8.360 nan 0.000 0.491 103 L N 0.420 121.683 121.223 0.067 0.000 2.286 103 L HA 0.056 4.396 4.340 0.000 0.000 0.203 103 L C 2.516 179.391 176.870 0.009 0.000 1.068 103 L CA 1.033 55.882 54.840 0.014 0.000 0.811 103 L CB -0.517 41.608 42.059 0.111 0.000 0.989 103 L HN 0.014 nan 8.230 nan 0.000 0.467 104 T N -0.389 114.184 114.554 0.031 0.000 2.684 104 T HA -0.121 4.229 4.350 0.000 0.000 0.267 104 T C 0.963 175.647 174.700 -0.027 0.000 1.036 104 T CA 1.900 63.991 62.100 -0.016 0.000 1.148 104 T CB -0.285 68.534 68.868 -0.081 0.000 0.863 104 T HN 0.413 nan 8.240 nan 0.000 0.436 105 T N -0.435 114.106 114.554 -0.022 0.000 3.418 105 T HA 0.335 4.685 4.350 0.000 0.000 0.315 105 T C -2.230 172.462 174.700 -0.014 0.000 1.447 105 T CA -1.322 60.767 62.100 -0.018 0.000 1.641 105 T CB 1.683 70.541 68.868 -0.017 0.000 0.904 105 T HN 0.074 nan 8.240 nan 0.000 0.640 106 P HA 0.110 nan 4.420 nan 0.000 0.220 106 P C 1.044 178.331 177.300 -0.022 0.000 1.152 106 P CA 0.520 63.600 63.100 -0.033 0.000 0.812 106 P CB 0.112 31.773 31.700 -0.065 0.000 0.792 107 A N -0.583 122.229 122.820 -0.014 0.000 2.507 107 A HA 0.591 4.912 4.320 0.000 0.000 0.270 107 A C 0.945 178.540 177.584 0.018 0.000 1.318 107 A CA 0.244 52.279 52.037 -0.002 0.000 0.924 107 A CB -0.736 18.262 19.000 -0.003 0.000 1.061 107 A HN 0.381 nan 8.150 nan 0.000 0.516 108 G N -0.750 108.060 108.800 0.017 0.000 2.627 108 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 108 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 108 G C -0.031 174.893 174.900 0.040 0.000 1.331 108 G CA 0.136 45.256 45.100 0.032 0.000 0.891 108 G HN 0.279 nan 8.290 nan 0.000 0.539 109 Q N -1.388 118.448 119.800 0.059 0.000 2.350 109 Q HA 0.311 4.651 4.340 0.000 0.000 0.225 109 Q C 1.850 177.888 176.000 0.063 0.000 0.878 109 Q CA 0.940 56.768 55.803 0.043 0.000 0.935 109 Q CB 0.324 29.080 28.738 0.030 0.000 1.099 109 Q HN 0.624 nan 8.270 nan 0.000 0.527 110 Y N 0.915 121.212 120.300 -0.005 0.000 2.243 110 Y HA 0.081 4.632 4.550 0.000 0.000 0.293 110 Y C 0.284 176.184 175.900 0.000 0.000 1.124 110 Y CA 0.503 58.602 58.100 -0.002 0.000 1.159 110 Y CB 0.499 38.958 38.460 -0.001 0.000 1.008 110 Y HN -0.155 nan 8.280 nan 0.000 0.527 111 R N 1.604 122.253 120.500 0.249 0.000 2.543 111 R HA 0.122 4.462 4.340 0.000 0.000 0.277 111 R C 0.591 176.909 176.300 0.030 0.000 1.074 111 R CA 0.315 56.517 56.100 0.170 0.000 1.076 111 R CB 0.659 31.052 30.300 0.154 0.000 0.993 111 R HN 0.328 nan 8.270 nan 0.000 0.459 112 S N 1.497 117.205 115.700 0.014 0.000 2.569 112 S HA 0.009 4.479 4.470 0.000 0.000 0.274 112 S C 1.361 175.966 174.600 0.008 0.000 1.353 112 S CA -0.068 58.125 58.200 -0.012 0.000 1.023 112 S CB 1.360 64.558 63.200 -0.002 0.000 0.876 112 S HN 0.697 nan 8.310 nan 0.000 0.540 113 A N 2.323 125.139 122.820 -0.007 0.000 1.902 113 A HA -0.047 4.273 4.320 0.000 0.000 0.217 113 A C 2.543 180.138 177.584 0.019 0.000 1.181 113 A CA 1.986 54.023 52.037 -0.001 0.000 0.623 113 A CB -1.613 17.375 19.000 -0.020 0.000 0.818 113 A HN 1.524 nan 8.150 nan 0.000 0.443 114 S N -0.523 115.184 115.700 0.012 0.000 2.481 114 S HA -0.106 4.364 4.470 0.000 0.000 0.231 114 S C 0.930 175.590 174.600 0.099 0.000 0.996 114 S CA 1.387 59.598 58.200 0.019 0.000 0.942 114 S CB -0.351 62.835 63.200 -0.024 0.000 0.768 114 S HN 0.446 nan 8.310 nan 0.000 0.520 115 D N 1.262 121.719 120.400 0.096 0.000 2.339 115 D HA 0.126 4.767 4.640 0.000 0.000 0.217 115 D C 1.185 177.559 176.300 0.124 0.000 1.050 115 D CA 1.183 55.262 54.000 0.132 0.000 0.856 115 D CB 0.525 41.385 40.800 0.101 0.000 0.922 115 D HN 0.713 nan 8.370 nan 0.000 0.518 116 T N -3.285 111.330 114.554 0.102 0.000 3.399 116 T HA 0.435 4.785 4.350 0.000 0.000 0.305 116 T C 0.875 175.622 174.700 0.079 0.000 0.983 116 T CA -0.453 61.690 62.100 0.071 0.000 0.967 116 T CB 0.444 69.335 68.868 0.039 0.000 1.186 116 T HN -0.036 nan 8.240 nan 0.000 0.504 117 G N 1.334 110.219 108.800 0.141 0.000 2.494 117 G HA2 0.486 4.446 3.960 0.000 0.000 0.270 117 G HA3 0.486 4.446 3.960 0.000 0.000 0.270 117 G C -0.526 174.496 174.900 0.203 0.000 1.423 117 G CA -0.901 44.287 45.100 0.146 0.000 1.055 117 G HN 0.466 nan 8.290 nan 0.000 0.536 118 N N -0.083 118.747 118.700 0.216 0.000 2.483 118 N HA 0.155 4.895 4.740 0.000 0.000 0.267 118 N C -1.307 174.403 175.510 0.334 0.000 0.998 118 N CA -0.416 52.781 53.050 0.246 0.000 0.918 118 N CB 1.770 40.370 38.487 0.188 0.000 1.215 118 N HN 0.319 nan 8.380 nan 0.000 0.500 119 W N 1.392 122.706 121.300 0.024 0.000 2.216 119 W HA 0.152 4.812 4.660 0.000 0.000 0.326 119 W C 0.478 177.013 176.519 0.026 0.000 1.319 119 W CA -0.566 56.789 57.345 0.017 0.000 1.213 119 W CB 0.270 29.739 29.460 0.014 0.000 1.171 119 W HN 0.091 nan 8.180 nan 0.000 0.557 120 V N 5.536 125.557 119.914 0.178 0.000 2.372 120 V HA 0.057 4.177 4.120 0.000 0.000 0.261 120 V C 0.387 176.559 176.094 0.130 0.000 1.055 120 V CA -0.764 61.608 62.300 0.119 0.000 0.930 120 V CB -0.853 31.002 31.823 0.053 0.000 1.031 120 V HN 0.481 nan 8.190 nan 0.000 0.479 121 N N 2.482 121.265 118.700 0.138 0.000 2.347 121 N HA 0.113 4.853 4.740 0.000 0.000 0.253 121 N C 1.548 177.109 175.510 0.085 0.000 1.274 121 N CA 0.265 53.392 53.050 0.128 0.000 0.941 121 N CB 0.469 39.024 38.487 0.112 0.000 1.200 121 N HN 0.702 nan 8.380 nan 0.000 0.514 122 S N -0.167 115.578 115.700 0.075 0.000 2.420 122 S HA -0.224 4.247 4.470 0.000 0.000 0.237 122 S C 1.064 175.690 174.600 0.042 0.000 1.023 122 S CA 1.571 59.803 58.200 0.054 0.000 0.991 122 S CB -0.425 62.805 63.200 0.049 0.000 0.792 122 S HN 0.788 nan 8.310 nan 0.000 0.488 123 D N 0.562 120.989 120.400 0.046 0.000 2.328 123 D HA 0.220 4.860 4.640 0.000 0.000 0.226 123 D C 1.373 177.695 176.300 0.038 0.000 1.066 123 D CA 0.527 54.549 54.000 0.038 0.000 0.861 123 D CB -0.834 39.989 40.800 0.039 0.000 0.912 123 D HN 0.599 nan 8.370 nan 0.000 0.521 124 G N 0.396 109.221 108.800 0.042 0.000 2.155 124 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 124 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 124 G C 0.486 175.411 174.900 0.042 0.000 0.983 124 G CA 0.928 46.049 45.100 0.035 0.000 0.676 124 G HN 0.793 nan 8.290 nan 0.000 0.528 125 T N -1.372 113.216 114.554 0.057 0.000 2.936 125 T HA 0.780 5.130 4.350 0.000 0.000 0.282 125 T C 0.473 175.228 174.700 0.093 0.000 1.003 125 T CA -0.366 61.774 62.100 0.067 0.000 1.005 125 T CB 2.406 71.318 68.868 0.074 0.000 1.097 125 T HN 1.298 nan 8.240 nan 0.000 0.532 126 I N -1.847 118.783 120.570 0.100 0.000 2.910 126 I HA 0.810 4.980 4.170 0.000 0.000 0.310 126 I C -0.910 175.309 176.117 0.170 0.000 1.043 126 I CA -1.613 59.771 61.300 0.141 0.000 1.053 126 I CB 1.664 39.745 38.000 0.134 0.000 1.242 126 I HN 0.622 nan 8.210 nan 0.000 0.452 127 F N 3.625 123.605 119.950 0.049 0.000 2.404 127 F HA 0.570 5.098 4.527 0.000 0.000 0.339 127 F C -1.378 174.452 175.800 0.049 0.000 1.105 127 F CA -0.393 57.619 58.000 0.020 0.000 1.087 127 F CB 0.937 39.911 39.000 -0.043 0.000 1.143 127 F HN 0.476 nan 8.300 nan 0.000 0.491 128 Y N 6.782 126.487 120.300 -0.991 0.000 2.462 128 Y HA 0.465 5.015 4.550 0.000 0.000 0.346 128 Y C -2.352 172.745 175.900 -1.338 0.000 0.976 128 Y CA -2.715 54.859 58.100 -0.877 0.000 1.044 128 Y CB 1.716 39.919 38.460 -0.429 0.000 1.230 128 Y HN 0.473 nan 8.280 nan 0.000 0.455 129 P HA -0.095 nan 4.420 nan 0.000 0.263 129 P C -0.745 176.062 177.300 -0.822 0.000 1.168 129 P CA 1.332 63.807 63.100 -1.042 0.000 0.759 129 P CB 0.132 31.082 31.700 -1.250 0.000 0.782 130 Y N 0.265 120.354 120.300 -0.351 0.000 2.884 130 Y HA -0.310 4.241 4.550 0.000 0.000 0.483 130 Y C 1.706 177.295 175.900 -0.517 0.000 1.209 130 Y CA 1.552 59.296 58.100 -0.594 0.000 2.681 130 Y CB -2.517 35.257 38.460 -1.144 0.000 0.894 130 Y HN 0.495 nan 8.280 nan 0.000 0.529 131 I N -1.529 118.905 120.570 -0.228 0.000 3.427 131 I HA 0.550 4.720 4.170 0.000 0.000 0.288 131 I C 1.641 177.703 176.117 -0.090 0.000 1.249 131 I CA 0.967 62.217 61.300 -0.083 0.000 1.421 131 I CB 0.060 38.042 38.000 -0.030 0.000 1.086 131 I HN 0.609 nan 8.210 nan 0.000 0.448 132 G N 2.507 111.146 108.800 -0.268 0.000 2.527 132 G HA2 -0.289 3.671 3.960 0.000 0.000 0.268 132 G HA3 -0.289 3.671 3.960 0.000 0.000 0.268 132 G C -0.327 174.521 174.900 -0.086 0.000 1.175 132 G CA 0.115 45.112 45.100 -0.172 0.000 0.962 132 G HN 0.508 nan 8.290 nan 0.000 0.560 133 K N 0.187 120.655 120.400 0.113 0.000 2.368 133 K HA 0.461 4.781 4.320 0.000 0.000 0.282 133 K C -0.309 176.318 176.600 0.046 0.000 1.035 133 K CA -0.094 56.258 56.287 0.109 0.000 0.973 133 K CB 1.544 34.123 32.500 0.132 0.000 0.957 133 K HN 0.449 nan 8.250 nan 0.000 0.474 134 V N 3.032 122.968 119.914 0.037 0.000 2.531 134 V HA 0.087 4.208 4.120 0.000 0.000 0.301 134 V C -0.292 175.817 176.094 0.026 0.000 1.034 134 V CA -1.005 61.304 62.300 0.015 0.000 0.865 134 V CB 1.468 33.282 31.823 -0.015 0.000 0.995 134 V HN 0.683 nan 8.190 nan 0.000 0.424 135 Q N 3.635 123.447 119.800 0.020 0.000 2.297 135 Q HA 0.385 4.725 4.340 0.000 0.000 0.267 135 Q C 0.205 176.212 176.000 0.011 0.000 1.006 135 Q CA 0.612 56.426 55.803 0.020 0.000 0.896 135 Q CB 1.528 30.276 28.738 0.016 0.000 1.186 135 Q HN 0.819 nan 8.270 nan 0.000 0.392 136 V N 1.069 120.991 119.914 0.013 0.000 3.408 136 V HA 0.595 4.715 4.120 0.000 0.000 0.263 136 V C 0.466 176.559 176.094 -0.001 0.000 1.503 136 V CA 0.298 62.602 62.300 0.007 0.000 1.046 136 V CB -0.261 31.571 31.823 0.015 0.000 0.851 136 V HN 0.747 nan 8.190 nan 0.000 0.435 137 A N 1.140 123.960 122.820 -0.001 0.000 2.524 137 A HA 0.529 4.849 4.320 0.000 0.000 0.250 137 A C 1.609 179.174 177.584 -0.032 0.000 1.078 137 A CA 0.977 53.004 52.037 -0.017 0.000 0.761 137 A CB -0.770 18.224 19.000 -0.010 0.000 1.012 137 A HN 2.194 nan 8.150 nan 0.000 0.500 138 G N 1.926 110.689 108.800 -0.061 0.000 2.175 138 G HA2 -0.206 3.755 3.960 0.000 0.000 0.244 138 G HA3 -0.206 3.755 3.960 0.000 0.000 0.244 138 G C 0.333 175.196 174.900 -0.063 0.000 0.982 138 G CA 0.634 45.691 45.100 -0.071 0.000 0.641 138 G HN 0.797 nan 8.290 nan 0.000 0.527 139 K N 0.673 121.045 120.400 -0.045 0.000 2.132 139 K HA 0.613 4.933 4.320 0.000 0.000 0.241 139 K C 0.544 177.133 176.600 -0.017 0.000 1.000 139 K CA 0.157 56.429 56.287 -0.026 0.000 0.911 139 K CB 1.055 33.549 32.500 -0.010 0.000 1.093 139 K HN 0.331 nan 8.250 nan 0.000 0.460 140 T N -2.588 111.970 114.554 0.006 0.000 2.902 140 T HA 0.162 4.512 4.350 0.000 0.000 0.283 140 T C 1.550 176.282 174.700 0.054 0.000 1.009 140 T CA -0.894 61.231 62.100 0.041 0.000 1.051 140 T CB 1.188 70.078 68.868 0.037 0.000 0.999 140 T HN 0.344 nan 8.240 nan 0.000 0.474 141 V N 1.030 120.997 119.914 0.088 0.000 2.313 141 V HA -0.229 3.891 4.120 0.000 0.000 0.253 141 V C 2.424 178.545 176.094 0.044 0.000 1.070 141 V CA 2.240 64.581 62.300 0.068 0.000 1.057 141 V CB -1.921 29.953 31.823 0.086 0.000 0.653 141 V HN 0.894 nan 8.190 nan 0.000 0.450 142 S N -0.427 115.301 115.700 0.047 0.000 2.355 142 S HA -0.222 4.248 4.470 0.000 0.000 0.222 142 S C 2.019 176.631 174.600 0.020 0.000 1.031 142 S CA 1.778 59.998 58.200 0.034 0.000 0.993 142 S CB -0.411 62.811 63.200 0.036 0.000 0.859 142 S HN 0.717 nan 8.310 nan 0.000 0.453 143 Q N 0.533 120.343 119.800 0.017 0.000 2.045 143 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 143 Q C 2.290 178.290 176.000 -0.000 0.000 0.991 143 Q CA 1.812 57.619 55.803 0.007 0.000 0.851 143 Q CB -0.482 28.259 28.738 0.005 0.000 0.911 143 Q HN 0.348 nan 8.270 nan 0.000 0.418 144 V N 0.687 120.601 119.914 0.000 0.000 2.332 144 V HA -0.319 3.801 4.120 0.000 0.000 0.248 144 V C 2.303 178.379 176.094 -0.030 0.000 1.055 144 V CA 2.212 64.503 62.300 -0.015 0.000 1.038 144 V CB -0.677 31.140 31.823 -0.011 0.000 0.651 144 V HN 0.358 nan 8.190 nan 0.000 0.450 145 R N 0.001 120.493 120.500 -0.014 0.000 2.073 145 R HA -0.224 4.116 4.340 0.000 0.000 0.234 145 R C 2.397 178.685 176.300 -0.019 0.000 1.134 145 R CA 2.081 58.172 56.100 -0.015 0.000 0.952 145 R CB -0.273 30.037 30.300 0.017 0.000 0.850 145 R HN 0.616 nan 8.270 nan 0.000 0.433 146 Q N 0.141 119.937 119.800 -0.008 0.000 2.084 146 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 146 Q C 1.828 177.818 176.000 -0.017 0.000 0.978 146 Q CA 1.539 57.337 55.803 -0.007 0.000 0.844 146 Q CB -0.223 28.514 28.738 -0.001 0.000 0.898 146 Q HN 0.392 nan 8.270 nan 0.000 0.426 147 D N 1.049 121.436 120.400 -0.022 0.000 2.106 147 D HA -0.170 4.470 4.640 0.000 0.000 0.191 147 D C 1.702 177.974 176.300 -0.048 0.000 0.997 147 D CA 1.219 55.203 54.000 -0.027 0.000 0.834 147 D CB -0.146 40.639 40.800 -0.026 0.000 0.956 147 D HN 0.203 nan 8.370 nan 0.000 0.448 148 I N 0.056 120.574 120.570 -0.088 0.000 2.394 148 I HA -0.219 3.951 4.170 0.000 0.000 0.251 148 I C 2.297 178.351 176.117 -0.106 0.000 1.136 148 I CA 0.984 62.192 61.300 -0.154 0.000 1.425 148 I CB -0.246 37.574 38.000 -0.301 0.000 1.079 148 I HN 0.034 nan 8.210 nan 0.000 0.425 149 T N 0.114 114.632 114.554 -0.061 0.000 2.701 149 T HA -0.178 4.173 4.350 0.000 0.000 0.263 149 T C 2.148 176.847 174.700 -0.001 0.000 1.040 149 T CA 1.870 63.956 62.100 -0.023 0.000 1.147 149 T CB -0.382 68.485 68.868 -0.002 0.000 0.865 149 T HN 0.538 nan 8.240 nan 0.000 0.426 150 S N 2.344 118.044 115.700 -0.001 0.000 2.359 150 S HA -0.192 4.279 4.470 0.000 0.000 0.224 150 S C 2.099 176.716 174.600 0.028 0.000 1.035 150 S CA 1.073 59.280 58.200 0.011 0.000 1.018 150 S CB -0.498 62.706 63.200 0.007 0.000 0.876 150 S HN 0.449 nan 8.310 nan 0.000 0.448 151 R N 0.171 120.688 120.500 0.027 0.000 2.120 151 R HA 0.101 4.441 4.340 0.000 0.000 0.234 151 R C 2.083 178.459 176.300 0.126 0.000 1.123 151 R CA 1.128 57.266 56.100 0.063 0.000 0.975 151 R CB -0.562 29.760 30.300 0.036 0.000 0.866 151 R HN 0.340 nan 8.270 nan 0.000 0.446 152 L N 0.792 122.068 121.223 0.087 0.000 2.478 152 L HA -0.020 4.320 4.340 0.000 0.000 0.223 152 L C 1.529 178.496 176.870 0.162 0.000 1.140 152 L CA 1.664 56.584 54.840 0.134 0.000 0.842 152 L CB -0.427 41.653 42.059 0.035 0.000 0.953 152 L HN 0.058 nan 8.230 nan 0.000 0.452 153 T N -1.639 112.974 114.554 0.098 0.000 2.821 153 T HA -0.176 4.174 4.350 0.000 0.000 0.267 153 T C 1.819 176.527 174.700 0.012 0.000 1.046 153 T CA 1.679 63.808 62.100 0.049 0.000 1.139 153 T CB -0.248 68.634 68.868 0.023 0.000 0.871 153 T HN 0.528 nan 8.240 nan 0.000 0.454 154 T N 0.143 114.693 114.554 -0.007 0.000 2.946 154 T HA -0.132 4.218 4.350 0.000 0.000 0.271 154 T C 1.387 175.831 174.700 -0.427 0.000 1.104 154 T CA 1.076 63.039 62.100 -0.229 0.000 1.114 154 T CB -0.432 68.240 68.868 -0.326 0.000 0.867 154 T HN 0.587 nan 8.240 nan 0.000 0.513 155 Y N 1.106 121.368 120.300 -0.063 0.000 2.535 155 Y HA 0.478 5.028 4.550 0.000 0.000 0.266 155 Y C 1.056 176.879 175.900 -0.129 0.000 1.088 155 Y CA -0.793 57.226 58.100 -0.135 0.000 1.285 155 Y CB 0.589 38.912 38.460 -0.228 0.000 1.166 155 Y HN 0.330 nan 8.280 nan 0.000 0.525 156 I N -2.067 118.527 120.570 0.040 0.000 2.802 156 I HA 0.421 4.592 4.170 0.000 0.000 0.298 156 I C -0.864 175.268 176.117 0.024 0.000 1.176 156 I CA -1.177 60.128 61.300 0.009 0.000 1.025 156 I CB 2.320 40.279 38.000 -0.069 0.000 1.243 156 I HN -0.120 nan 8.210 nan 0.000 0.424 157 E N 3.169 123.393 120.200 0.040 0.000 2.324 157 E HA 0.229 4.579 4.350 0.000 0.000 0.271 157 E C -0.200 176.434 176.600 0.056 0.000 1.028 157 E CA 0.074 56.496 56.400 0.037 0.000 0.890 157 E CB 0.584 30.304 29.700 0.033 0.000 1.004 157 E HN 0.760 nan 8.360 nan 0.000 0.431 158 S N 2.892 118.617 115.700 0.042 0.000 3.667 158 S HA -0.110 4.360 4.470 0.000 0.000 0.405 158 S C -2.443 172.198 174.600 0.069 0.000 0.913 158 S CA 0.032 58.259 58.200 0.046 0.000 1.288 158 S CB -1.376 61.850 63.200 0.042 0.000 0.905 158 S HN 0.610 nan 8.310 nan 0.000 0.550 159 P HA 0.212 nan 4.420 nan 0.000 0.266 159 P C -0.205 177.155 177.300 0.101 0.000 1.215 159 P CA 0.232 63.379 63.100 0.079 0.000 0.763 159 P CB 0.386 32.114 31.700 0.046 0.000 0.806 160 Q N 2.521 122.423 119.800 0.171 0.000 2.368 160 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 160 Q C -0.587 175.630 176.000 0.362 0.000 0.980 160 Q CA -0.453 55.472 55.803 0.203 0.000 0.887 160 Q CB 1.522 30.372 28.738 0.187 0.000 1.221 160 Q HN 0.167 nan 8.270 nan 0.000 0.458 161 V N 2.395 122.475 119.914 0.277 0.000 2.623 161 V HA 0.342 4.463 4.120 0.000 0.000 0.304 161 V C -0.549 175.707 176.094 0.270 0.000 1.054 161 V CA -0.833 61.618 62.300 0.252 0.000 0.882 161 V CB 2.344 34.207 31.823 0.066 0.000 1.002 161 V HN 0.599 nan 8.190 nan 0.000 0.424 162 D N 2.536 123.135 120.400 0.332 0.000 2.449 162 D HA 0.821 5.462 4.640 0.000 0.000 0.250 162 D C -1.306 175.042 176.300 0.079 0.000 1.050 162 D CA -0.398 53.746 54.000 0.239 0.000 1.024 162 D CB 2.407 43.453 40.800 0.410 0.000 1.218 162 D HN 0.295 nan 8.370 nan 0.000 0.566 163 V N 0.969 120.919 119.914 0.061 0.000 2.789 163 V HA 0.466 4.586 4.120 0.000 0.000 0.300 163 V C -0.561 175.547 176.094 0.023 0.000 1.184 163 V CA -0.618 61.691 62.300 0.016 0.000 0.930 163 V CB 1.504 33.326 31.823 -0.003 0.000 1.041 163 V HN 0.779 nan 8.190 nan 0.000 0.430 164 S N 4.707 120.406 115.700 -0.002 0.000 2.811 164 S HA 0.783 5.254 4.470 0.000 0.000 0.311 164 S C -0.990 173.553 174.600 -0.096 0.000 1.152 164 S CA -0.940 57.249 58.200 -0.018 0.000 0.864 164 S CB 2.053 65.253 63.200 -0.000 0.000 1.226 164 S HN 0.377 nan 8.310 nan 0.000 0.541 165 I N 1.834 122.282 120.570 -0.203 0.000 2.287 165 I HA 0.388 4.558 4.170 0.000 0.000 0.290 165 I C 1.285 177.138 176.117 -0.441 0.000 1.069 165 I CA -0.809 60.203 61.300 -0.481 0.000 1.237 165 I CB 0.052 37.320 38.000 -1.220 0.000 1.418 165 I HN 0.942 nan 8.210 nan 0.000 0.481 166 A N 5.326 127.982 122.820 -0.274 0.000 2.014 166 A HA 0.389 4.709 4.320 0.000 0.000 0.218 166 A C 1.079 178.539 177.584 -0.206 0.000 1.163 166 A CA 1.110 53.042 52.037 -0.175 0.000 0.652 166 A CB 0.118 19.064 19.000 -0.091 0.000 0.808 166 A HN 0.742 nan 8.150 nan 0.000 0.449 167 A N -1.106 121.518 122.820 -0.326 0.000 2.466 167 A HA 0.612 4.932 4.320 0.000 0.000 0.284 167 A C -1.181 176.203 177.584 -0.334 0.000 1.049 167 A CA -0.511 51.376 52.037 -0.251 0.000 0.760 167 A CB 0.334 19.209 19.000 -0.209 0.000 1.274 167 A HN 0.173 nan 8.150 nan 0.000 0.412 168 F N 2.576 122.455 119.950 -0.118 0.000 2.406 168 F HA 0.380 4.907 4.527 0.000 0.000 0.358 168 F C 1.500 177.258 175.800 -0.071 0.000 1.161 168 F CA 0.061 57.994 58.000 -0.112 0.000 1.185 168 F CB 0.888 39.780 39.000 -0.180 0.000 1.421 168 F HN 0.719 nan 8.300 nan 0.000 0.576 169 R N 0.061 120.592 120.500 0.052 0.000 2.287 169 R HA 0.003 4.343 4.340 0.000 0.000 0.197 169 R C 2.191 178.506 176.300 0.026 0.000 0.900 169 R CA 0.927 57.026 56.100 -0.002 0.000 1.052 169 R CB 0.155 30.387 30.300 -0.113 0.000 1.117 169 R HN 0.573 nan 8.270 nan 0.000 0.568 170 S N 1.111 116.845 115.700 0.056 0.000 2.355 170 S HA -0.129 4.341 4.470 0.000 0.000 0.222 170 S C 0.855 175.466 174.600 0.019 0.000 1.031 170 S CA 0.670 58.887 58.200 0.028 0.000 0.993 170 S CB -0.099 63.116 63.200 0.024 0.000 0.859 170 S HN 0.215 nan 8.310 nan 0.000 0.453 171 Q N 1.360 121.217 119.800 0.095 0.000 2.342 171 Q HA 0.723 5.064 4.340 0.000 0.000 0.267 171 Q C -0.736 175.331 176.000 0.111 0.000 1.038 171 Q CA -0.803 55.057 55.803 0.095 0.000 0.832 171 Q CB 2.065 30.883 28.738 0.134 0.000 1.323 171 Q HN 0.561 nan 8.270 nan 0.000 0.448 172 K N -1.148 119.297 120.400 0.076 0.000 2.617 172 K HA 0.745 5.065 4.320 0.000 0.000 0.293 172 K C -1.545 174.947 176.600 -0.179 0.000 1.034 172 K CA -0.859 55.381 56.287 -0.078 0.000 0.884 172 K CB 1.220 33.613 32.500 -0.178 0.000 1.541 172 K HN 0.332 nan 8.250 nan 0.000 0.409 173 V N 1.000 120.734 119.914 -0.299 0.000 2.808 173 V HA 0.348 4.468 4.120 0.000 0.000 0.308 173 V C -1.675 174.207 176.094 -0.353 0.000 1.099 173 V CA -0.902 61.239 62.300 -0.264 0.000 0.920 173 V CB 1.491 33.267 31.823 -0.079 0.000 1.014 173 V HN 0.676 nan 8.190 nan 0.000 0.425 174 Y N 2.758 123.104 120.300 0.077 0.000 2.383 174 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 174 Y C 0.216 176.164 175.900 0.080 0.000 0.986 174 Y CA -0.769 57.376 58.100 0.074 0.000 1.175 174 Y CB 1.381 39.885 38.460 0.074 0.000 1.152 174 Y HN 0.355 nan 8.280 nan 0.000 0.511 175 V N 4.690 124.708 119.914 0.173 0.000 2.293 175 V HA 0.416 4.536 4.120 0.000 0.000 0.275 175 V C -0.164 176.016 176.094 0.142 0.000 1.021 175 V CA -0.526 61.852 62.300 0.130 0.000 0.815 175 V CB 0.464 32.325 31.823 0.064 0.000 1.025 175 V HN 0.877 nan 8.190 nan 0.000 0.448 176 T N 1.448 116.114 114.554 0.187 0.000 2.907 176 T HA 0.966 5.317 4.350 0.000 0.000 0.290 176 T C 0.333 175.120 174.700 0.145 0.000 1.066 176 T CA -0.100 62.123 62.100 0.204 0.000 1.012 176 T CB 2.140 71.183 68.868 0.292 0.000 1.184 176 T HN 1.280 nan 8.240 nan 0.000 0.522 177 G N 0.723 109.588 108.800 0.108 0.000 2.384 177 G HA2 -0.022 3.938 3.960 0.000 0.000 0.204 177 G HA3 -0.022 3.938 3.960 0.000 0.000 0.204 177 G C -1.272 173.580 174.900 -0.079 0.000 1.237 177 G CA -0.890 44.150 45.100 -0.100 0.000 1.060 177 G HN 0.659 nan 8.290 nan 0.000 0.514 178 E N 1.156 121.267 120.200 -0.149 0.000 1.972 178 E HA 0.366 4.716 4.350 0.000 0.000 0.292 178 E C 0.700 177.257 176.600 -0.072 0.000 1.193 178 E CA 0.441 56.789 56.400 -0.087 0.000 1.228 178 E CB 0.120 29.764 29.700 -0.094 0.000 1.167 178 E HN 1.262 nan 8.360 nan 0.000 0.479 179 V N -2.749 117.138 119.914 -0.045 0.000 3.001 179 V HA 0.717 4.837 4.120 0.000 0.000 0.314 179 V C 1.316 177.399 176.094 -0.019 0.000 1.099 179 V CA -0.498 61.784 62.300 -0.031 0.000 0.989 179 V CB 1.686 33.498 31.823 -0.018 0.000 1.040 179 V HN 0.244 nan 8.190 nan 0.000 0.434 180 A N 2.821 125.629 122.820 -0.021 0.000 1.863 180 A HA -0.186 4.134 4.320 0.000 0.000 0.218 180 A C 0.954 178.535 177.584 -0.005 0.000 1.233 180 A CA 2.418 54.445 52.037 -0.016 0.000 0.655 180 A CB -1.254 17.735 19.000 -0.019 0.000 0.839 180 A HN 1.024 nan 8.150 nan 0.000 0.454 181 N N -0.298 118.401 118.700 -0.000 0.000 2.564 181 N HA 0.426 5.166 4.740 0.000 0.000 0.248 181 N C -1.292 174.230 175.510 0.019 0.000 0.986 181 N CA -0.265 52.790 53.050 0.009 0.000 0.921 181 N CB 1.695 40.186 38.487 0.006 0.000 1.136 181 N HN 0.214 nan 8.380 nan 0.000 0.509 182 S N 1.252 116.970 115.700 0.031 0.000 2.549 182 S HA 0.667 5.137 4.470 0.000 0.000 0.279 182 S C 0.673 175.308 174.600 0.059 0.000 1.321 182 S CA -0.464 57.767 58.200 0.052 0.000 1.054 182 S CB 1.145 64.385 63.200 0.067 0.000 0.899 182 S HN 0.734 nan 8.310 nan 0.000 0.497 183 G N 1.857 110.701 108.800 0.072 0.000 2.349 183 G HA2 0.335 4.295 3.960 0.000 0.000 0.294 183 G HA3 0.335 4.295 3.960 0.000 0.000 0.294 183 G C -1.823 173.123 174.900 0.077 0.000 1.380 183 G CA -1.080 44.066 45.100 0.077 0.000 0.811 183 G HN 0.533 nan 8.290 nan 0.000 0.519 184 K N 0.110 120.549 120.400 0.066 0.000 2.258 184 K HA 0.451 4.771 4.320 0.000 0.000 0.264 184 K C -0.324 176.253 176.600 -0.040 0.000 1.007 184 K CA 0.008 56.283 56.287 -0.020 0.000 0.941 184 K CB 0.759 33.238 32.500 -0.035 0.000 0.966 184 K HN 0.483 nan 8.250 nan 0.000 0.480 185 Q N 0.528 120.277 119.800 -0.084 0.000 2.285 185 Q HA 0.361 4.701 4.340 0.000 0.000 0.269 185 Q C -1.233 174.716 176.000 -0.085 0.000 1.030 185 Q CA -0.814 54.947 55.803 -0.070 0.000 0.788 185 Q CB 2.264 30.965 28.738 -0.063 0.000 1.266 185 Q HN 0.715 nan 8.270 nan 0.000 0.438 186 A N 3.365 126.139 122.820 -0.076 0.000 2.477 186 A HA 0.249 4.570 4.320 0.000 0.000 0.246 186 A C 0.141 177.660 177.584 -0.108 0.000 1.078 186 A CA -0.332 51.665 52.037 -0.066 0.000 0.770 186 A CB 0.147 19.119 19.000 -0.047 0.000 1.011 186 A HN 0.593 nan 8.150 nan 0.000 0.494 187 I N 2.833 123.395 120.570 -0.013 0.000 2.648 187 I HA 0.206 4.376 4.170 0.000 0.000 0.284 187 I C 1.272 177.317 176.117 -0.118 0.000 1.153 187 I CA 1.083 62.409 61.300 0.042 0.000 1.426 187 I CB 0.094 38.235 38.000 0.236 0.000 1.381 187 I HN 0.963 nan 8.210 nan 0.000 0.571 188 T N 2.506 116.883 114.554 -0.296 0.000 2.587 188 T HA 0.247 4.597 4.350 0.000 0.000 0.282 188 T C 0.842 175.344 174.700 -0.331 0.000 1.018 188 T CA -0.602 60.874 62.100 -1.040 0.000 1.120 188 T CB 0.888 68.727 68.868 -1.714 0.000 1.538 188 T HN 0.511 nan 8.240 nan 0.000 0.480 189 N N -0.105 118.355 118.700 -0.400 0.000 2.463 189 N HA 0.079 4.819 4.740 0.000 0.000 0.181 189 N C 0.078 175.618 175.510 0.049 0.000 1.078 189 N CA 0.134 53.248 53.050 0.107 0.000 0.902 189 N CB -0.414 38.152 38.487 0.133 0.000 0.970 189 N HN 0.518 nan 8.380 nan 0.000 0.451 190 I N 1.725 122.175 120.570 -0.200 0.000 2.385 190 I HA 0.312 4.482 4.170 0.000 0.000 0.294 190 I C -2.164 173.588 176.117 -0.609 0.000 0.988 190 I CA -2.549 58.558 61.300 -0.322 0.000 1.265 190 I CB 1.435 39.281 38.000 -0.258 0.000 1.388 190 I HN -0.132 nan 8.210 nan 0.000 0.480 191 P HA 0.124 nan 4.420 nan 0.000 0.268 191 P C -0.997 176.018 177.300 -0.476 0.000 1.205 191 P CA -0.279 62.188 63.100 -1.055 0.000 0.771 191 P CB 0.514 31.727 31.700 -0.811 0.000 0.858 192 L N 3.829 124.847 121.223 -0.340 0.000 2.324 192 L HA 0.396 4.737 4.340 0.000 0.000 0.274 192 L C 0.084 176.854 176.870 -0.167 0.000 1.012 192 L CA -0.077 54.637 54.840 -0.210 0.000 0.859 192 L CB 0.327 42.292 42.059 -0.157 0.000 1.224 192 L HN 0.406 nan 8.230 nan 0.000 0.429 193 T N 0.497 114.967 114.554 -0.139 0.000 2.927 193 T HA 0.372 4.722 4.350 0.000 0.000 0.281 193 T C 1.435 176.104 174.700 -0.052 0.000 0.998 193 T CA -0.445 61.599 62.100 -0.092 0.000 1.019 193 T CB 1.342 70.157 68.868 -0.088 0.000 1.061 193 T HN 0.180 nan 8.240 nan 0.000 0.518 194 V N 1.329 121.238 119.914 -0.008 0.000 2.278 194 V HA -0.238 3.883 4.120 0.000 0.000 0.251 194 V C 2.706 178.800 176.094 -0.000 0.000 1.062 194 V CA 2.698 65.009 62.300 0.018 0.000 1.038 194 V CB -1.012 30.852 31.823 0.069 0.000 0.646 194 V HN 0.942 nan 8.190 nan 0.000 0.447 195 M N 0.017 119.609 119.600 -0.014 0.000 2.065 195 M HA -0.199 4.281 4.480 0.000 0.000 0.259 195 M C 1.861 178.142 176.300 -0.032 0.000 1.069 195 M CA 2.012 57.300 55.300 -0.020 0.000 1.110 195 M CB -0.780 31.799 32.600 -0.034 0.000 1.328 195 M HN 0.384 nan 8.290 nan 0.000 0.405 196 D N -0.185 120.183 120.400 -0.053 0.000 2.106 196 D HA -0.185 4.456 4.640 0.000 0.000 0.191 196 D C 1.875 178.143 176.300 -0.053 0.000 0.997 196 D CA 1.943 55.903 54.000 -0.067 0.000 0.834 196 D CB -0.375 40.365 40.800 -0.100 0.000 0.956 196 D HN 0.512 nan 8.370 nan 0.000 0.448 197 A N 1.108 123.901 122.820 -0.046 0.000 1.972 197 A HA -0.151 4.170 4.320 0.000 0.000 0.219 197 A C 2.254 179.828 177.584 -0.015 0.000 1.169 197 A CA 0.871 52.889 52.037 -0.032 0.000 0.635 197 A CB -0.382 18.606 19.000 -0.021 0.000 0.810 197 A HN 0.138 nan 8.150 nan 0.000 0.446 198 I N 0.420 120.986 120.570 -0.007 0.000 2.193 198 I HA -0.199 3.971 4.170 0.000 0.000 0.240 198 I C 2.139 178.252 176.117 -0.007 0.000 1.084 198 I CA 1.212 62.513 61.300 0.002 0.000 1.365 198 I CB -1.679 36.331 38.000 0.017 0.000 1.064 198 I HN 0.424 nan 8.210 nan 0.000 0.410 199 N N 1.217 119.908 118.700 -0.014 0.000 2.069 199 N HA -0.174 4.567 4.740 0.000 0.000 0.191 199 N C 1.911 177.407 175.510 -0.024 0.000 1.031 199 N CA 1.695 54.733 53.050 -0.019 0.000 0.852 199 N CB -0.043 38.428 38.487 -0.025 0.000 1.018 199 N HN 0.315 nan 8.380 nan 0.000 0.423 200 A N 1.277 124.079 122.820 -0.030 0.000 1.958 200 A HA -0.105 4.215 4.320 0.000 0.000 0.221 200 A C 2.166 179.737 177.584 -0.022 0.000 1.178 200 A CA 1.938 53.955 52.037 -0.033 0.000 0.642 200 A CB -0.577 18.397 19.000 -0.044 0.000 0.816 200 A HN 0.390 nan 8.150 nan 0.000 0.453 201 A N -2.200 120.611 122.820 -0.015 0.000 2.238 201 A HA 0.417 4.737 4.320 0.000 0.000 0.208 201 A C 1.762 179.340 177.584 -0.010 0.000 1.177 201 A CA 1.169 53.201 52.037 -0.007 0.000 0.804 201 A CB -0.871 18.130 19.000 0.000 0.000 0.823 201 A HN 1.948 nan 8.150 nan 0.000 0.482 202 G N -2.613 106.178 108.800 -0.015 0.000 2.157 202 G HA2 0.277 4.237 3.960 0.000 0.000 0.239 202 G HA3 0.277 4.237 3.960 0.000 0.000 0.239 202 G C 1.298 176.185 174.900 -0.021 0.000 0.982 202 G CA 0.362 45.452 45.100 -0.017 0.000 0.650 202 G HN 2.421 nan 8.290 nan 0.000 0.527 203 G N -1.460 107.329 108.800 -0.019 0.000 2.710 203 G HA2 0.158 4.118 3.960 0.000 0.000 0.668 203 G HA3 0.158 4.118 3.960 0.000 0.000 0.668 203 G C -0.212 174.670 174.900 -0.030 0.000 1.320 203 G CA -0.326 44.761 45.100 -0.023 0.000 0.860 203 G HN 1.247 nan 8.290 nan 0.000 0.538 204 L N 0.800 121.997 121.223 -0.043 0.000 2.349 204 L HA 0.611 4.952 4.340 0.000 0.000 0.275 204 L C 1.459 178.280 176.870 -0.081 0.000 1.115 204 L CA -0.179 54.626 54.840 -0.059 0.000 0.820 204 L CB 1.072 43.088 42.059 -0.072 0.000 1.135 204 L HN 1.213 nan 8.230 nan 0.000 0.445 205 A N 2.559 125.336 122.820 -0.073 0.000 2.475 205 A HA 0.361 4.681 4.320 0.000 0.000 0.239 205 A C 1.333 178.856 177.584 -0.103 0.000 1.087 205 A CA 0.545 52.538 52.037 -0.073 0.000 0.779 205 A CB 0.151 19.115 19.000 -0.059 0.000 1.036 205 A HN 0.976 nan 8.150 nan 0.000 0.506 206 A N 0.877 123.640 122.820 -0.095 0.000 1.849 206 A HA -0.128 4.192 4.320 0.000 0.000 0.217 206 A C 1.134 178.639 177.584 -0.132 0.000 1.202 206 A CA 1.935 53.903 52.037 -0.116 0.000 0.629 206 A CB -0.820 18.127 19.000 -0.087 0.000 0.834 206 A HN 0.981 nan 8.150 nan 0.000 0.447 207 D N -0.058 120.284 120.400 -0.096 0.000 3.057 207 D HA 0.484 5.124 4.640 0.000 0.000 0.246 207 D C -0.199 176.054 176.300 -0.079 0.000 1.238 207 D CA 0.325 54.273 54.000 -0.087 0.000 0.949 207 D CB -0.405 40.358 40.800 -0.061 0.000 1.086 207 D HN 0.390 nan 8.370 nan 0.000 0.487 208 A N 0.699 123.458 122.820 -0.102 0.000 2.292 208 A HA 0.335 4.655 4.320 0.000 0.000 0.319 208 A C -0.042 177.540 177.584 -0.004 0.000 1.206 208 A CA -0.872 51.123 52.037 -0.071 0.000 0.835 208 A CB 0.824 19.777 19.000 -0.078 0.000 1.164 208 A HN 0.182 nan 8.150 nan 0.000 0.505 209 D N 3.804 124.221 120.400 0.029 0.000 2.545 209 D HA 0.015 4.656 4.640 0.000 0.000 0.227 209 D C 1.033 177.462 176.300 0.214 0.000 1.150 209 D CA -0.419 53.651 54.000 0.116 0.000 1.046 209 D CB -0.065 40.764 40.800 0.049 0.000 1.098 209 D HN 0.594 nan 8.370 nan 0.000 0.502 210 W N 2.994 124.267 121.300 -0.045 0.000 2.699 210 W HA 0.026 4.686 4.660 0.000 0.000 0.249 210 W C 0.660 177.186 176.519 0.012 0.000 1.280 210 W CA -0.168 57.165 57.345 -0.020 0.000 1.345 210 W CB -0.919 28.541 29.460 -0.001 0.000 1.128 210 W HN 0.242 nan 8.180 nan 0.000 0.642 211 R N 0.722 121.172 120.500 -0.084 0.000 2.310 211 R HA 0.067 4.407 4.340 0.000 0.000 0.202 211 R C 0.561 176.820 176.300 -0.068 0.000 0.933 211 R CA 0.450 56.421 56.100 -0.214 0.000 1.054 211 R CB -0.176 29.982 30.300 -0.237 0.000 0.985 211 R HN 0.077 nan 8.270 nan 0.000 0.489 212 N N 0.352 119.051 118.700 -0.000 0.000 2.451 212 N HA 0.088 4.828 4.740 0.000 0.000 0.271 212 N C -0.737 174.798 175.510 0.042 0.000 1.410 212 N CA -0.023 53.040 53.050 0.023 0.000 0.884 212 N CB 1.552 40.060 38.487 0.034 0.000 1.332 212 N HN -0.133 nan 8.380 nan 0.000 0.498 213 V N 1.427 121.362 119.914 0.034 0.000 2.788 213 V HA 0.028 4.149 4.120 0.000 0.000 0.307 213 V C 0.682 176.817 176.094 0.070 0.000 1.069 213 V CA 0.155 62.477 62.300 0.036 0.000 1.173 213 V CB 1.212 33.059 31.823 0.040 0.000 0.925 213 V HN -0.083 nan 8.190 nan 0.000 0.492 214 V N 6.074 126.058 119.914 0.118 0.000 2.350 214 V HA 0.360 4.480 4.120 0.000 0.000 0.285 214 V C -0.347 175.827 176.094 0.132 0.000 1.014 214 V CA -0.444 61.945 62.300 0.149 0.000 0.831 214 V CB 1.360 33.335 31.823 0.252 0.000 1.000 214 V HN 0.663 nan 8.190 nan 0.000 0.433 215 L N 5.672 126.934 121.223 0.065 0.000 2.276 215 L HA 0.634 4.974 4.340 0.000 0.000 0.286 215 L C 0.272 177.176 176.870 0.057 0.000 1.024 215 L CA 0.569 55.438 54.840 0.048 0.000 0.826 215 L CB 1.529 43.565 42.059 -0.038 0.000 1.211 215 L HN 0.649 nan 8.230 nan 0.000 0.422 216 T N 4.162 118.771 114.554 0.092 0.000 2.738 216 T HA 0.368 4.719 4.350 0.000 0.000 0.298 216 T C -0.991 173.791 174.700 0.136 0.000 0.962 216 T CA -0.035 62.116 62.100 0.085 0.000 0.972 216 T CB -0.029 68.877 68.868 0.065 0.000 0.928 216 T HN 0.641 nan 8.240 nan 0.000 0.474 217 H N 2.910 121.981 119.070 0.003 0.000 2.840 217 H HA 0.345 4.902 4.556 0.000 0.000 0.340 217 H C -0.007 175.305 175.328 -0.026 0.000 1.004 217 H CA -0.621 55.428 56.048 0.002 0.000 1.288 217 H CB 0.411 30.186 29.762 0.022 0.000 1.607 217 H HN 0.757 nan 8.280 nan 0.000 0.522 218 N N 3.820 122.208 118.700 -0.520 0.000 2.708 218 N HA -0.185 4.556 4.740 0.000 0.000 0.255 218 N C 0.311 175.699 175.510 -0.204 0.000 1.046 218 N CA 0.505 53.299 53.050 -0.426 0.000 0.715 218 N CB -0.750 37.385 38.487 -0.587 0.000 0.895 218 N HN 1.175 nan 8.380 nan 0.000 0.545 219 G N 0.725 109.452 108.800 -0.122 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 -0.157 174.711 174.900 -0.054 0.000 0.965 219 G CA 1.291 46.349 45.100 -0.069 0.000 1.134 219 G HN 0.636 nan 8.290 nan 0.000 0.511 220 K N 0.086 120.463 120.400 -0.038 0.000 2.553 220 K HA 0.291 4.611 4.320 0.000 0.000 0.250 220 K C -0.614 175.990 176.600 0.007 0.000 0.953 220 K CA -1.020 55.258 56.287 -0.016 0.000 0.800 220 K CB 1.300 33.789 32.500 -0.019 0.000 1.243 220 K HN 0.042 nan 8.250 nan 0.000 0.435 221 D N 1.869 122.274 120.400 0.007 0.000 2.478 221 D HA 0.063 4.703 4.640 0.000 0.000 0.234 221 D C -0.670 175.636 176.300 0.010 0.000 1.154 221 D CA 0.983 54.992 54.000 0.016 0.000 0.874 221 D CB 1.080 41.889 40.800 0.016 0.000 1.198 221 D HN 0.453 nan 8.370 nan 0.000 0.455 222 T N 1.519 116.078 114.554 0.007 0.000 3.705 222 T HA 0.147 4.497 4.350 0.000 0.000 0.342 222 T C -0.256 174.441 174.700 -0.004 0.000 1.043 222 T CA -0.823 61.265 62.100 -0.019 0.000 1.071 222 T CB 1.637 70.446 68.868 -0.098 0.000 1.124 222 T HN 0.167 nan 8.240 nan 0.000 0.467 223 K N 3.077 123.486 120.400 0.015 0.000 2.326 223 K HA 0.593 4.913 4.320 0.000 0.000 0.275 223 K C -0.898 175.722 176.600 0.035 0.000 1.018 223 K CA -0.155 56.149 56.287 0.028 0.000 0.962 223 K CB 0.310 32.826 32.500 0.027 0.000 0.953 223 K HN 0.565 nan 8.250 nan 0.000 0.475 224 I N 2.527 123.120 120.570 0.038 0.000 2.548 224 I HA 0.113 4.283 4.170 0.000 0.000 0.287 224 I C -0.986 175.137 176.117 0.010 0.000 1.103 224 I CA -0.657 60.674 61.300 0.051 0.000 1.049 224 I CB 2.191 40.238 38.000 0.079 0.000 1.232 224 I HN 0.547 nan 8.210 nan 0.000 0.429 225 S N 6.525 122.213 115.700 -0.020 0.000 2.415 225 S HA 0.410 4.880 4.470 0.000 0.000 0.313 225 S C 0.950 175.472 174.600 -0.130 0.000 1.067 225 S CA -0.564 57.580 58.200 -0.093 0.000 1.099 225 S CB 0.358 63.508 63.200 -0.085 0.000 0.991 225 S HN 0.604 nan 8.310 nan 0.000 0.491 226 L N 4.647 125.797 121.223 -0.121 0.000 2.465 226 L HA 0.013 4.353 4.340 0.000 0.000 0.224 226 L C 1.967 178.679 176.870 -0.263 0.000 1.145 226 L CA 0.630 55.441 54.840 -0.048 0.000 0.834 226 L CB -0.554 41.616 42.059 0.185 0.000 0.944 226 L HN 0.770 nan 8.230 nan 0.000 0.451 227 Y N 1.395 121.124 120.300 -0.952 0.000 2.089 227 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 227 Y C 2.528 178.139 175.900 -0.482 0.000 1.139 227 Y CA 1.457 58.814 58.100 -1.238 0.000 1.123 227 Y CB -0.429 37.234 38.460 -1.327 0.000 0.980 227 Y HN 0.067 nan 8.280 nan 0.000 0.493 228 A N 0.777 123.257 122.820 -0.566 0.000 1.908 228 A HA -0.171 4.150 4.320 0.000 0.000 0.218 228 A C 2.464 179.843 177.584 -0.342 0.000 1.181 228 A CA 1.828 53.572 52.037 -0.488 0.000 0.627 228 A CB -1.250 17.618 19.000 -0.219 0.000 0.818 228 A HN 0.648 nan 8.150 nan 0.000 0.445 229 L N -1.327 119.758 121.223 -0.231 0.000 1.973 229 L HA -0.153 4.187 4.340 0.000 0.000 0.208 229 L C 2.833 179.632 176.870 -0.119 0.000 1.073 229 L CA 1.893 56.650 54.840 -0.140 0.000 0.746 229 L CB -0.250 41.764 42.059 -0.076 0.000 0.891 229 L HN 0.425 nan 8.230 nan 0.000 0.433 230 M N -1.286 118.272 119.600 -0.070 0.000 2.156 230 M HA -0.214 4.266 4.480 0.000 0.000 0.264 230 M C 2.169 178.463 176.300 -0.010 0.000 1.067 230 M CA 1.655 56.962 55.300 0.011 0.000 1.131 230 M CB -0.119 32.569 32.600 0.147 0.000 1.368 230 M HN 0.314 nan 8.290 nan 0.000 0.416 231 Q N -0.087 119.662 119.800 -0.085 0.000 2.297 231 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 231 Q C 1.514 177.386 176.000 -0.214 0.000 0.931 231 Q CA 0.769 56.518 55.803 -0.090 0.000 0.885 231 Q CB 0.514 29.247 28.738 -0.009 0.000 0.991 231 Q HN 0.114 nan 8.270 nan 0.000 0.498 232 K N -1.146 119.038 120.400 -0.360 0.000 2.348 232 K HA 0.276 4.596 4.320 0.000 0.000 0.194 232 K C 0.944 177.431 176.600 -0.188 0.000 1.052 232 K CA 0.860 56.958 56.287 -0.314 0.000 1.004 232 K CB 0.975 33.195 32.500 -0.466 0.000 0.873 232 K HN 0.287 nan 8.250 nan 0.000 0.523 233 G N 2.354 111.054 108.800 -0.167 0.000 2.131 233 G HA2 -0.220 3.741 3.960 0.000 0.000 0.223 233 G HA3 -0.220 3.741 3.960 0.000 0.000 0.223 233 G C -0.517 174.317 174.900 -0.109 0.000 0.990 233 G CA 0.114 45.147 45.100 -0.112 0.000 0.671 233 G HN 0.280 nan 8.290 nan 0.000 0.521 234 D N 0.872 121.192 120.400 -0.133 0.000 2.402 234 D HA 0.366 5.007 4.640 0.000 0.000 0.235 234 D C 1.797 178.034 176.300 -0.106 0.000 1.226 234 D CA -0.455 53.477 54.000 -0.114 0.000 0.918 234 D CB -0.115 40.612 40.800 -0.122 0.000 1.043 234 D HN 0.261 nan 8.370 nan 0.000 0.506 235 L N 2.584 123.749 121.223 -0.096 0.000 2.610 235 L HA -0.023 4.318 4.340 0.000 0.000 0.232 235 L C 1.969 178.759 176.870 -0.134 0.000 1.149 235 L CA 0.246 55.023 54.840 -0.104 0.000 0.872 235 L CB -0.292 41.715 42.059 -0.087 0.000 0.992 235 L HN 0.313 nan 8.230 nan 0.000 0.447 236 T N -0.722 113.759 114.554 -0.121 0.000 2.881 236 T HA -0.145 4.205 4.350 0.000 0.000 0.270 236 T C 1.887 176.472 174.700 -0.192 0.000 1.068 236 T CA 1.052 63.072 62.100 -0.134 0.000 1.131 236 T CB -0.037 68.783 68.868 -0.080 0.000 0.871 236 T HN 0.327 nan 8.240 nan 0.000 0.479 237 Q N 0.849 120.564 119.800 -0.141 0.000 2.378 237 Q HA 0.143 4.484 4.340 0.000 0.000 0.205 237 Q C 0.938 176.858 176.000 -0.132 0.000 0.954 237 Q CA 0.288 56.041 55.803 -0.083 0.000 0.901 237 Q CB -0.362 28.349 28.738 -0.046 0.000 0.981 237 Q HN 0.370 nan 8.270 nan 0.000 0.483 238 N N 0.822 119.389 118.700 -0.221 0.000 2.530 238 N HA 0.087 4.827 4.740 0.000 0.000 0.277 238 N C -1.237 174.037 175.510 -0.394 0.000 1.168 238 N CA 0.147 53.091 53.050 -0.176 0.000 0.979 238 N CB 0.477 38.894 38.487 -0.118 0.000 1.141 238 N HN 0.012 nan 8.380 nan 0.000 0.459 239 H N 0.181 119.231 119.070 -0.034 0.000 2.961 239 H HA 0.402 4.958 4.556 0.000 0.000 0.371 239 H C -0.904 174.382 175.328 -0.071 0.000 1.190 239 H CA -0.812 55.215 56.048 -0.034 0.000 1.138 239 H CB 1.339 31.089 29.762 -0.019 0.000 1.816 239 H HN 0.346 nan 8.280 nan 0.000 0.551 240 L N 2.551 123.796 121.223 0.036 0.000 2.380 240 L HA 0.312 4.653 4.340 0.000 0.000 0.273 240 L C -1.125 175.592 176.870 -0.255 0.000 1.138 240 L CA 0.087 54.847 54.840 -0.133 0.000 0.832 240 L CB 0.088 42.045 42.059 -0.171 0.000 1.124 240 L HN 0.462 nan 8.230 nan 0.000 0.454 241 L N 5.417 126.457 121.223 -0.305 0.000 2.334 241 L HA 0.487 4.828 4.340 0.000 0.000 0.275 241 L C -1.038 175.595 176.870 -0.394 0.000 1.036 241 L CA -0.649 54.049 54.840 -0.237 0.000 0.807 241 L CB 1.196 43.201 42.059 -0.089 0.000 1.231 241 L HN 0.508 nan 8.230 nan 0.000 0.438 242 Y N -0.725 119.581 120.300 0.010 0.000 2.602 242 Y HA 0.320 4.871 4.550 0.000 0.000 0.342 242 Y C 0.260 176.202 175.900 0.069 0.000 1.029 242 Y CA -1.065 57.077 58.100 0.069 0.000 1.080 242 Y CB 1.163 39.662 38.460 0.065 0.000 1.284 242 Y HN 0.508 nan 8.280 nan 0.000 0.485 243 H N 0.239 119.448 119.070 0.231 0.000 2.928 243 H HA 0.326 4.882 4.556 0.000 0.000 0.338 243 H C 0.847 176.273 175.328 0.164 0.000 1.047 243 H CA 0.922 57.052 56.048 0.136 0.000 1.435 243 H CB 0.595 30.422 29.762 0.109 0.000 1.428 243 H HN 0.892 nan 8.280 nan 0.000 0.590 244 G N 3.269 112.139 108.800 0.117 0.000 2.284 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 244 G C -0.172 174.863 174.900 0.225 0.000 1.009 244 G CA 0.072 45.281 45.100 0.182 0.000 0.625 244 G HN 0.715 nan 8.290 nan 0.000 0.501 245 D N 0.997 121.502 120.400 0.174 0.000 2.571 245 D HA 0.342 4.982 4.640 0.000 0.000 0.231 245 D C 0.769 177.206 176.300 0.229 0.000 1.133 245 D CA 0.755 54.873 54.000 0.196 0.000 0.862 245 D CB 0.494 41.392 40.800 0.163 0.000 1.179 245 D HN 0.473 nan 8.370 nan 0.000 0.474 246 I N 2.271 122.970 120.570 0.216 0.000 2.404 246 I HA 0.206 4.376 4.170 0.000 0.000 0.293 246 I C -0.557 175.673 176.117 0.188 0.000 0.992 246 I CA -1.004 60.438 61.300 0.236 0.000 1.149 246 I CB 1.583 39.693 38.000 0.183 0.000 1.315 246 I HN 0.047 nan 8.210 nan 0.000 0.446 247 L N 7.833 129.173 121.223 0.194 0.000 2.324 247 L HA 0.479 4.819 4.340 0.000 0.000 0.274 247 L C -1.339 175.660 176.870 0.214 0.000 1.012 247 L CA -0.262 54.675 54.840 0.161 0.000 0.859 247 L CB 0.813 42.934 42.059 0.103 0.000 1.224 247 L HN 0.381 nan 8.230 nan 0.000 0.429 248 F N 5.993 125.979 119.950 0.060 0.000 2.426 248 F HA 0.640 5.168 4.527 0.000 0.000 0.348 248 F C -0.649 175.184 175.800 0.055 0.000 1.124 248 F CA -0.813 57.220 58.000 0.056 0.000 1.008 248 F CB 1.003 40.032 39.000 0.048 0.000 1.139 248 F HN 0.311 nan 8.300 nan 0.000 0.452 249 I N 8.923 129.065 120.570 -0.713 0.000 2.307 249 I HA 0.353 4.523 4.170 0.000 0.000 0.289 249 I C -2.264 173.277 176.117 -0.961 0.000 1.021 249 I CA -2.399 58.546 61.300 -0.591 0.000 1.224 249 I CB 0.793 38.638 38.000 -0.260 0.000 1.376 249 I HN 0.423 nan 8.210 nan 0.000 0.470 250 P HA 0.244 nan 4.420 nan 0.000 0.274 250 P C -0.502 176.711 177.300 -0.145 0.000 1.231 250 P CA -0.510 62.384 63.100 -0.344 0.000 0.790 250 P CB 0.753 32.444 31.700 -0.016 0.000 0.951 251 S N 1.111 116.788 115.700 -0.038 0.000 2.645 251 S HA 0.157 4.627 4.470 0.000 0.000 0.266 251 S C 1.055 175.653 174.600 -0.004 0.000 1.258 251 S CA -0.518 57.670 58.200 -0.019 0.000 0.990 251 S CB 0.102 63.307 63.200 0.009 0.000 0.967 251 S HN 0.496 nan 8.310 nan 0.000 0.556 252 N N 0.100 118.788 118.700 -0.019 0.000 2.571 252 N HA -0.062 4.678 4.740 0.000 0.000 0.189 252 N C 0.221 175.707 175.510 -0.040 0.000 1.154 252 N CA 0.508 53.540 53.050 -0.031 0.000 0.907 252 N CB -0.673 37.788 38.487 -0.045 0.000 0.977 252 N HN 0.555 nan 8.380 nan 0.000 0.449 253 D N 1.112 121.506 120.400 -0.010 0.000 2.228 253 D HA -0.165 4.475 4.640 0.000 0.000 0.203 253 D C 0.424 176.722 176.300 -0.004 0.000 0.988 253 D CA 1.357 55.359 54.000 0.004 0.000 0.864 253 D CB -0.205 40.622 40.800 0.044 0.000 0.928 253 D HN 0.644 nan 8.370 nan 0.000 0.469 254 D N -0.684 119.715 120.400 -0.002 0.000 2.368 254 D HA -0.004 4.637 4.640 0.000 0.000 0.218 254 D C 0.447 176.634 176.300 -0.187 0.000 1.112 254 D CA -0.106 53.884 54.000 -0.016 0.000 0.834 254 D CB -0.567 40.301 40.800 0.114 0.000 0.953 254 D HN 0.171 nan 8.370 nan 0.000 0.505 255 L N 0.664 121.768 121.223 -0.199 0.000 2.783 255 L HA 0.261 4.601 4.340 0.000 0.000 0.235 255 L C 0.152 176.810 176.870 -0.353 0.000 1.260 255 L CA -0.442 54.253 54.840 -0.242 0.000 1.184 255 L CB 0.047 42.027 42.059 -0.132 0.000 1.472 255 L HN -0.220 nan 8.230 nan 0.000 0.426 256 K N 1.421 121.452 120.400 -0.614 0.000 2.205 256 K HA 0.583 4.903 4.320 0.000 0.000 0.279 256 K C -0.517 175.640 176.600 -0.738 0.000 1.027 256 K CA -0.467 55.395 56.287 -0.708 0.000 0.932 256 K CB 2.889 34.880 32.500 -0.848 0.000 1.032 256 K HN -0.031 nan 8.250 nan 0.000 0.466 257 V N 4.328 123.819 119.914 -0.705 0.000 2.569 257 V HA 0.347 4.468 4.120 0.000 0.000 0.301 257 V C -1.124 174.669 176.094 -0.502 0.000 1.044 257 V CA -0.909 61.091 62.300 -0.499 0.000 0.874 257 V CB 1.090 32.783 31.823 -0.216 0.000 1.002 257 V HN 0.500 nan 8.190 nan 0.000 0.424 258 F N 3.749 123.738 119.950 0.065 0.000 2.404 258 F HA 0.594 5.121 4.527 0.000 0.000 0.354 258 F C 0.196 176.054 175.800 0.096 0.000 1.122 258 F CA -0.944 57.105 58.000 0.083 0.000 1.080 258 F CB 1.604 40.668 39.000 0.106 0.000 1.131 258 F HN 0.166 nan 8.300 nan 0.000 0.471 259 V N 5.658 125.707 119.914 0.225 0.000 2.311 259 V HA 0.427 4.547 4.120 0.000 0.000 0.275 259 V C 0.044 176.240 176.094 0.169 0.000 1.022 259 V CA -0.444 61.958 62.300 0.169 0.000 0.830 259 V CB 0.728 32.607 31.823 0.093 0.000 1.012 259 V HN 0.771 nan 8.190 nan 0.000 0.452 260 M N 3.118 122.843 119.600 0.208 0.000 2.716 260 M HA 0.884 5.365 4.480 0.000 0.000 0.307 260 M C 0.647 176.996 176.300 0.081 0.000 1.223 260 M CA -0.094 55.331 55.300 0.208 0.000 0.871 260 M CB 2.406 35.190 32.600 0.307 0.000 1.739 260 M HN 0.816 nan 8.290 nan 0.000 0.475 261 G N 1.075 109.876 108.800 0.002 0.000 2.378 261 G HA2 -0.141 3.819 3.960 0.000 0.000 0.198 261 G HA3 -0.141 3.819 3.960 0.000 0.000 0.198 261 G C -1.082 173.711 174.900 -0.178 0.000 1.223 261 G CA -0.717 44.187 45.100 -0.326 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.667 120.731 120.200 -0.226 0.000 1.842 262 E HA 0.458 4.808 4.350 0.000 0.000 0.278 262 E C 0.450 177.001 176.600 -0.081 0.000 1.171 262 E CA 0.411 56.746 56.400 -0.108 0.000 1.127 262 E CB -0.079 29.568 29.700 -0.089 0.000 1.100 262 E HN 1.426 nan 8.360 nan 0.000 0.456 263 V N -0.000 119.883 119.914 -0.052 0.000 3.007 263 V HA 0.662 4.782 4.120 0.000 0.000 0.311 263 V C 1.484 177.571 176.094 -0.012 0.000 1.120 263 V CA -0.446 61.836 62.300 -0.031 0.000 0.980 263 V CB 1.403 33.212 31.823 -0.022 0.000 1.033 263 V HN 0.326 nan 8.190 nan 0.000 0.429 264 G N 0.886 109.681 108.800 -0.008 0.000 2.596 264 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 264 G HA3 -0.236 3.724 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 1.751 46.850 45.100 -0.002 0.000 0.752 264 G HN 1.060 nan 8.290 nan 0.000 0.596 265 K N -0.448 119.958 120.400 0.009 0.000 2.606 265 K HA 0.221 4.541 4.320 0.000 0.000 0.259 265 K C -0.881 175.736 176.600 0.028 0.000 1.001 265 K CA -0.423 55.875 56.287 0.017 0.000 0.881 265 K CB 0.888 33.398 32.500 0.016 0.000 1.288 265 K HN 0.153 nan 8.250 nan 0.000 0.452 266 Q N 2.029 121.852 119.800 0.038 0.000 2.289 266 Q HA 0.242 4.582 4.340 0.000 0.000 0.273 266 Q C -0.791 175.251 176.000 0.070 0.000 1.029 266 Q CA 0.357 56.196 55.803 0.060 0.000 0.896 266 Q CB 1.202 29.982 28.738 0.069 0.000 1.182 266 Q HN 0.552 nan 8.270 nan 0.000 0.385 267 S N 1.053 116.806 115.700 0.088 0.000 2.607 267 S HA 0.450 4.920 4.470 0.000 0.000 0.273 267 S C -0.822 173.856 174.600 0.129 0.000 1.148 267 S CA -0.904 57.349 58.200 0.087 0.000 0.833 267 S CB 2.075 65.306 63.200 0.051 0.000 1.130 267 S HN 0.461 nan 8.310 nan 0.000 0.470 268 T N 2.113 116.744 114.554 0.127 0.000 2.875 268 T HA 0.672 5.022 4.350 0.000 0.000 0.284 268 T C -0.580 174.110 174.700 -0.016 0.000 0.995 268 T CA -0.431 61.739 62.100 0.116 0.000 1.060 268 T CB 0.231 69.223 68.868 0.207 0.000 0.967 268 T HN 0.339 nan 8.240 nan 0.000 0.476 269 L N 2.122 123.263 121.223 -0.137 0.000 2.309 269 L HA 0.644 4.984 4.340 0.000 0.000 0.261 269 L C -0.231 176.526 176.870 -0.189 0.000 1.021 269 L CA -1.129 53.634 54.840 -0.129 0.000 0.823 269 L CB 2.304 44.302 42.059 -0.102 0.000 1.366 269 L HN 0.406 nan 8.230 nan 0.000 0.423 270 K N 1.507 121.827 120.400 -0.134 0.000 2.375 270 K HA 0.614 4.934 4.320 0.000 0.000 0.249 270 K C -1.088 175.446 176.600 -0.110 0.000 0.942 270 K CA -0.745 55.459 56.287 -0.139 0.000 0.806 270 K CB 2.711 35.150 32.500 -0.101 0.000 1.227 270 K HN 0.473 nan 8.250 nan 0.000 0.430 271 M N 2.008 121.541 119.600 -0.112 0.000 2.255 271 M HA 0.092 4.572 4.480 0.000 0.000 0.336 271 M C 0.205 176.470 176.300 -0.059 0.000 1.135 271 M CA -0.340 54.911 55.300 -0.082 0.000 1.145 271 M CB 0.436 32.986 32.600 -0.084 0.000 1.473 271 M HN 0.670 nan 8.290 nan 0.000 0.462 272 D N 1.033 121.405 120.400 -0.048 0.000 2.507 272 D HA 0.228 4.868 4.640 0.000 0.000 0.280 272 D C 0.631 176.925 176.300 -0.010 0.000 1.219 272 D CA -0.454 53.518 54.000 -0.047 0.000 1.085 272 D CB 0.454 41.221 40.800 -0.056 0.000 1.134 272 D HN 0.444 nan 8.370 nan 0.000 0.583 273 R N -0.929 119.545 120.500 -0.043 0.000 2.193 273 R HA -0.049 4.291 4.340 0.000 0.000 0.229 273 R C 1.965 178.415 176.300 0.250 0.000 1.110 273 R CA 1.397 57.528 56.100 0.051 0.000 0.988 273 R CB -0.240 29.816 30.300 -0.407 0.000 0.871 273 R HN 0.590 nan 8.270 nan 0.000 0.458 274 S N -1.045 114.703 115.700 0.080 0.000 2.527 274 S HA 0.187 4.657 4.470 0.000 0.000 0.222 274 S C 1.124 175.699 174.600 -0.042 0.000 0.985 274 S CA 0.191 58.409 58.200 0.031 0.000 0.921 274 S CB 0.298 63.502 63.200 0.008 0.000 0.772 274 S HN 0.521 nan 8.310 nan 0.000 0.529 275 G N 0.912 109.695 108.800 -0.029 0.000 2.475 275 G HA2 -0.107 3.853 3.960 0.000 0.000 0.223 275 G HA3 -0.107 3.853 3.960 0.000 0.000 0.223 275 G C -0.627 174.235 174.900 -0.063 0.000 1.201 275 G CA -0.181 44.878 45.100 -0.069 0.000 0.962 275 G HN 0.937 nan 8.290 nan 0.000 0.586 276 M N 0.722 120.277 119.600 -0.075 0.000 2.373 276 M HA 0.557 5.037 4.480 0.000 0.000 0.290 276 M C -0.236 176.036 176.300 -0.048 0.000 1.143 276 M CA 0.081 55.348 55.300 -0.055 0.000 0.949 276 M CB 2.034 34.599 32.600 -0.057 0.000 1.756 276 M HN 1.442 nan 8.290 nan 0.000 0.494 277 T N 0.921 115.464 114.554 -0.018 0.000 2.945 277 T HA 0.410 4.760 4.350 0.000 0.000 0.286 277 T C 0.657 175.395 174.700 0.064 0.000 1.025 277 T CA -0.994 61.117 62.100 0.018 0.000 1.039 277 T CB 1.530 70.408 68.868 0.017 0.000 1.068 277 T HN 0.686 nan 8.240 nan 0.000 0.497 278 L N 1.733 123.044 121.223 0.147 0.000 2.021 278 L HA -0.074 4.266 4.340 0.000 0.000 0.215 278 L C 2.734 179.634 176.870 0.052 0.000 1.074 278 L CA 2.654 57.571 54.840 0.128 0.000 0.760 278 L CB -1.622 40.511 42.059 0.123 0.000 0.889 278 L HN 0.964 nan 8.230 nan 0.000 0.433 279 A N -0.872 121.971 122.820 0.039 0.000 1.873 279 A HA -0.325 3.995 4.320 0.000 0.000 0.218 279 A C 2.337 179.927 177.584 0.010 0.000 1.193 279 A CA 2.046 54.092 52.037 0.016 0.000 0.629 279 A CB -0.878 18.130 19.000 0.012 0.000 0.826 279 A HN 0.644 nan 8.150 nan 0.000 0.447 280 E N -0.246 119.960 120.200 0.010 0.000 2.085 280 E HA -0.139 4.212 4.350 0.000 0.000 0.194 280 E C 2.112 178.712 176.600 0.001 0.000 0.994 280 E CA 1.165 57.565 56.400 0.000 0.000 0.801 280 E CB -0.305 29.390 29.700 -0.007 0.000 0.743 280 E HN 0.542 nan 8.360 nan 0.000 0.453 281 A N 1.100 123.926 122.820 0.011 0.000 1.883 281 A HA -0.196 4.124 4.320 0.000 0.000 0.217 281 A C 2.218 179.810 177.584 0.013 0.000 1.186 281 A CA 1.562 53.608 52.037 0.014 0.000 0.624 281 A CB -0.780 18.241 19.000 0.035 0.000 0.822 281 A HN 0.330 nan 8.150 nan 0.000 0.444 282 L N -0.875 120.355 121.223 0.011 0.000 2.017 282 L HA -0.117 4.223 4.340 0.000 0.000 0.208 282 L C 2.872 179.742 176.870 -0.001 0.000 1.073 282 L CA 1.220 56.062 54.840 0.003 0.000 0.745 282 L CB -0.964 41.092 42.059 -0.005 0.000 0.894 282 L HN 0.489 nan 8.230 nan 0.000 0.432 283 G N -0.299 108.500 108.800 -0.002 0.000 2.432 283 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 283 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 283 G C 1.329 176.227 174.900 -0.004 0.000 1.135 283 G CA 0.694 45.791 45.100 -0.004 0.000 0.767 283 G HN 0.325 nan 8.290 nan 0.000 0.550 284 N N 1.046 119.744 118.700 -0.003 0.000 2.331 284 N HA 0.027 4.767 4.740 0.000 0.000 0.180 284 N C 1.877 177.388 175.510 0.001 0.000 1.019 284 N CA 0.919 53.967 53.050 -0.004 0.000 0.881 284 N CB -0.220 38.261 38.487 -0.009 0.000 0.972 284 N HN 0.287 nan 8.380 nan 0.000 0.435 285 A N 0.378 123.201 122.820 0.005 0.000 2.359 285 A HA 0.157 4.478 4.320 0.000 0.000 0.240 285 A C 0.100 177.687 177.584 0.005 0.000 1.306 285 A CA -0.126 51.917 52.037 0.010 0.000 0.898 285 A CB -0.607 18.404 19.000 0.017 0.000 0.956 285 A HN 0.284 nan 8.150 nan 0.000 0.497 286 E N -1.958 118.243 120.200 0.001 0.000 2.868 286 E HA -0.163 4.187 4.350 0.000 0.000 0.278 286 E C 0.605 177.203 176.600 -0.004 0.000 1.009 286 E CA 0.560 56.960 56.400 -0.001 0.000 0.856 286 E CB -1.975 27.725 29.700 0.001 0.000 1.428 286 E HN 1.920 nan 8.360 nan 0.000 0.423 287 G N -0.341 108.456 108.800 -0.005 0.000 2.755 287 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 287 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 287 G C -0.047 174.845 174.900 -0.013 0.000 1.427 287 G CA -0.401 44.693 45.100 -0.009 0.000 0.873 287 G HN 0.270 nan 8.290 nan 0.000 0.580 288 I N 0.895 121.454 120.570 -0.019 0.000 2.598 288 I HA 0.148 4.319 4.170 0.000 0.000 0.284 288 I C 1.508 177.611 176.117 -0.023 0.000 1.140 288 I CA 0.337 61.620 61.300 -0.027 0.000 1.420 288 I CB 1.018 38.998 38.000 -0.034 0.000 1.387 288 I HN 0.592 nan 8.210 nan 0.000 0.553 289 S N 5.926 121.611 115.700 -0.024 0.000 2.714 289 S HA -0.050 4.420 4.470 0.000 0.000 0.318 289 S C 1.272 175.862 174.600 -0.017 0.000 1.219 289 S CA -0.377 57.812 58.200 -0.018 0.000 1.175 289 S CB 0.210 63.399 63.200 -0.018 0.000 0.961 289 S HN 0.512 nan 8.310 nan 0.000 0.518 290 Q N 3.534 123.326 119.800 -0.013 0.000 2.291 290 Q HA -0.093 4.248 4.340 0.000 0.000 0.205 290 Q C 1.113 177.108 176.000 -0.009 0.000 0.970 290 Q CA 1.357 57.153 55.803 -0.012 0.000 0.876 290 Q CB -0.005 28.728 28.738 -0.009 0.000 0.935 290 Q HN 0.768 nan 8.270 nan 0.000 0.455 291 E N -1.156 119.040 120.200 -0.007 0.000 2.474 291 E HA 0.124 4.474 4.350 0.000 0.000 0.194 291 E C 1.053 177.651 176.600 -0.003 0.000 1.041 291 E CA 0.330 56.728 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 0.240 nan 8.360 nan 0.000 0.498 292 M N -0.820 118.777 119.600 -0.005 0.000 2.151 292 M HA 0.131 4.611 4.480 0.000 0.000 0.382 292 M C 0.024 176.321 176.300 -0.004 0.000 0.861 292 M CA -0.105 55.194 55.300 -0.002 0.000 1.088 292 M CB 1.137 33.736 32.600 -0.001 0.000 2.060 292 M HN -0.057 nan 8.290 nan 0.000 0.695 293 S N 0.451 116.145 115.700 -0.010 0.000 2.545 293 S HA 0.282 4.752 4.470 0.000 0.000 0.275 293 S C -0.377 174.220 174.600 -0.005 0.000 1.299 293 S CA -0.527 57.664 58.200 -0.015 0.000 1.048 293 S CB 1.146 64.329 63.200 -0.028 0.000 0.938 293 S HN 0.139 nan 8.310 nan 0.000 0.496 294 D N 2.226 122.630 120.400 0.006 0.000 2.402 294 D HA 0.447 5.087 4.640 0.000 0.000 0.235 294 D C 1.097 177.398 176.300 0.002 0.000 1.226 294 D CA -0.152 53.858 54.000 0.016 0.000 0.918 294 D CB 0.513 41.340 40.800 0.045 0.000 1.043 294 D HN 0.677 nan 8.370 nan 0.000 0.506 295 A N 2.674 125.485 122.820 -0.014 0.000 2.178 295 A HA -0.130 4.190 4.320 0.000 0.000 0.218 295 A C 1.920 179.473 177.584 -0.053 0.000 1.157 295 A CA 1.549 53.565 52.037 -0.035 0.000 0.689 295 A CB -0.586 18.395 19.000 -0.031 0.000 0.787 295 A HN 0.576 nan 8.150 nan 0.000 0.465 296 T N -3.454 111.081 114.554 -0.033 0.000 3.194 296 T HA 0.320 4.670 4.350 0.000 0.000 0.251 296 T C 0.750 175.399 174.700 -0.085 0.000 1.132 296 T CA 0.583 62.655 62.100 -0.047 0.000 1.028 296 T CB -0.100 68.764 68.868 -0.006 0.000 0.976 296 T HN 0.505 nan 8.240 nan 0.000 0.535 297 G N 1.265 110.012 108.800 -0.088 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 -0.643 174.102 174.900 -0.258 0.000 1.517 297 G CA -0.661 44.377 45.100 -0.102 0.000 0.960 297 G HN 0.548 nan 8.290 nan 0.000 0.493 298 I N 1.484 121.682 120.570 -0.620 0.000 2.382 298 I HA 0.497 4.667 4.170 0.000 0.000 0.286 298 I C -0.985 174.778 176.117 -0.591 0.000 1.002 298 I CA -0.746 60.319 61.300 -0.390 0.000 1.135 298 I CB 1.557 39.417 38.000 -0.233 0.000 1.288 298 I HN 0.153 nan 8.210 nan 0.000 0.448 299 F N 5.288 125.295 119.950 0.095 0.000 2.551 299 F HA 0.577 5.104 4.527 0.000 0.000 0.316 299 F C -0.193 175.688 175.800 0.136 0.000 1.089 299 F CA -1.065 57.009 58.000 0.122 0.000 0.915 299 F CB 1.944 41.049 39.000 0.176 0.000 1.186 299 F HN -0.061 nan 8.300 nan 0.000 0.456 300 V N 3.602 123.705 119.914 0.316 0.000 2.357 300 V HA 0.409 4.529 4.120 0.000 0.000 0.284 300 V C -0.610 175.717 176.094 0.388 0.000 1.018 300 V CA -0.820 61.666 62.300 0.311 0.000 0.841 300 V CB 1.612 33.569 31.823 0.223 0.000 0.991 300 V HN 0.530 nan 8.190 nan 0.000 0.437 301 V N 6.010 126.112 119.914 0.313 0.000 2.318 301 V HA 0.476 4.596 4.120 0.000 0.000 0.271 301 V C 0.240 176.490 176.094 0.260 0.000 1.030 301 V CA -0.544 61.907 62.300 0.252 0.000 0.844 301 V CB 0.962 32.886 31.823 0.168 0.000 1.015 301 V HN 0.860 nan 8.190 nan 0.000 0.460 302 R N 4.499 125.167 120.500 0.280 0.000 2.320 302 R HA 0.348 4.688 4.340 0.000 0.000 0.319 302 R C 0.084 176.496 176.300 0.186 0.000 0.969 302 R CA -0.476 55.779 56.100 0.259 0.000 0.857 302 R CB 0.965 31.470 30.300 0.341 0.000 1.160 302 R HN 0.833 nan 8.270 nan 0.000 0.491 303 Q N 3.853 123.744 119.800 0.152 0.000 2.304 303 Q HA -0.034 4.306 4.340 0.000 0.000 0.301 303 Q C -1.180 174.875 176.000 0.091 0.000 1.063 303 Q CA 0.292 56.156 55.803 0.102 0.000 0.947 303 Q CB 0.703 29.490 28.738 0.083 0.000 1.201 303 Q HN 0.525 nan 8.270 nan 0.000 0.389 304 L N 3.849 125.113 121.223 0.068 0.000 2.322 304 L HA 0.568 4.909 4.340 0.000 0.000 0.269 304 L C -1.199 175.695 176.870 0.038 0.000 1.012 304 L CA -0.209 54.667 54.840 0.059 0.000 0.815 304 L CB 1.969 44.065 42.059 0.062 0.000 1.295 304 L HN 0.683 nan 8.230 nan 0.000 0.438 305 K N 1.883 122.304 120.400 0.035 0.000 2.553 305 K HA 0.594 4.914 4.320 0.000 0.000 0.250 305 K C -0.279 176.334 176.600 0.021 0.000 0.953 305 K CA -0.129 56.171 56.287 0.022 0.000 0.800 305 K CB 1.802 34.314 32.500 0.020 0.000 1.243 305 K HN 0.793 nan 8.250 nan 0.000 0.435 306 G N 2.143 110.952 108.800 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 -0.426 174.485 174.900 0.018 0.000 1.000 306 G CA -0.083 45.026 45.100 0.015 0.000 0.680 306 G HN 0.633 nan 8.290 nan 0.000 0.514 307 D N -0.981 119.431 120.400 0.019 0.000 2.341 307 D HA 0.616 5.256 4.640 0.000 0.000 0.245 307 D C 1.533 177.843 176.300 0.017 0.000 1.106 307 D CA -0.354 53.660 54.000 0.023 0.000 0.905 307 D CB 0.683 41.499 40.800 0.027 0.000 1.202 307 D HN 0.052 nan 8.370 nan 0.000 0.426 308 R N 0.138 120.649 120.500 0.019 0.000 2.189 308 R HA 0.097 4.437 4.340 0.000 0.000 0.203 308 R C 1.440 177.748 176.300 0.013 0.000 1.012 308 R CA 1.063 57.171 56.100 0.014 0.000 1.015 308 R CB 0.032 30.341 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.394 111.169 114.554 0.015 0.000 3.186 309 T HA 0.313 4.663 4.350 0.000 0.000 0.257 309 T C 1.116 175.823 174.700 0.012 0.000 1.029 309 T CA 0.160 62.268 62.100 0.013 0.000 0.916 309 T CB 0.556 69.432 68.868 0.013 0.000 1.041 309 T HN 0.288 nan 8.240 nan 0.000 0.562 310 G N 1.801 110.608 108.800 0.011 0.000 2.148 310 G HA2 -0.236 3.725 3.960 0.000 0.000 0.254 310 G HA3 -0.236 3.725 3.960 0.000 0.000 0.254 310 G C -0.040 174.866 174.900 0.010 0.000 0.981 310 G CA -0.274 44.831 45.100 0.008 0.000 0.670 310 G HN 0.555 nan 8.290 nan 0.000 0.528 311 K N 0.570 120.980 120.400 0.017 0.000 2.276 311 K HA 0.495 4.815 4.320 0.000 0.000 0.283 311 K C 1.636 178.248 176.600 0.021 0.000 1.044 311 K CA -0.157 56.143 56.287 0.021 0.000 0.944 311 K CB 1.208 33.727 32.500 0.032 0.000 1.012 311 K HN 0.586 nan 8.250 nan 0.000 0.472 312 I N -1.660 118.919 120.570 0.015 0.000 3.708 312 I HA 0.306 4.476 4.170 0.000 0.000 0.302 312 I C 0.336 176.469 176.117 0.027 0.000 1.255 312 I CA -0.136 61.169 61.300 0.009 0.000 1.362 312 I CB 0.662 38.652 38.000 -0.018 0.000 1.100 312 I HN 0.295 nan 8.210 nan 0.000 0.434 313 A N 0.960 123.803 122.820 0.038 0.000 2.517 313 A HA 0.586 4.906 4.320 0.000 0.000 0.297 313 A C -1.715 175.907 177.584 0.063 0.000 1.050 313 A CA -0.619 51.453 52.037 0.058 0.000 0.694 313 A CB 1.148 20.179 19.000 0.052 0.000 1.277 313 A HN 0.137 nan 8.150 nan 0.000 0.400 314 D N 1.274 121.720 120.400 0.076 0.000 2.210 314 D HA 0.588 5.229 4.640 0.000 0.000 0.249 314 D C -0.320 175.955 176.300 -0.041 0.000 1.062 314 D CA 0.379 54.377 54.000 -0.004 0.000 0.891 314 D CB 1.465 42.206 40.800 -0.098 0.000 1.186 314 D HN 0.442 nan 8.370 nan 0.000 0.432 315 I N 1.694 122.188 120.570 -0.126 0.000 2.509 315 I HA 0.270 4.441 4.170 0.000 0.000 0.293 315 I C -1.004 175.024 176.117 -0.147 0.000 1.020 315 I CA -0.949 60.347 61.300 -0.006 0.000 1.088 315 I CB 1.472 39.533 38.000 0.100 0.000 1.267 315 I HN 0.191 nan 8.210 nan 0.000 0.430 316 Y N 4.178 124.594 120.300 0.193 0.000 2.345 316 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 316 Y C 0.057 175.964 175.900 0.012 0.000 0.959 316 Y CA -0.649 57.505 58.100 0.089 0.000 1.204 316 Y CB 1.353 39.764 38.460 -0.083 0.000 1.135 316 Y HN 0.475 nan 8.280 nan 0.000 0.477 317 Q N 3.590 123.460 119.800 0.117 0.000 2.243 317 Q HA 0.537 4.877 4.340 0.000 0.000 0.252 317 Q C -1.821 174.061 176.000 -0.196 0.000 0.909 317 Q CA -0.946 54.766 55.803 -0.151 0.000 0.922 317 Q CB 1.454 30.172 28.738 -0.033 0.000 1.215 317 Q HN 0.753 nan 8.270 nan 0.000 0.427 318 L N 3.952 124.971 121.223 -0.341 0.000 2.346 318 L HA 0.441 4.781 4.340 0.000 0.000 0.276 318 L C -1.065 175.670 176.870 -0.225 0.000 1.006 318 L CA -0.322 54.380 54.840 -0.229 0.000 0.817 318 L CB 1.813 43.742 42.059 -0.216 0.000 1.272 318 L HN 0.673 nan 8.230 nan 0.000 0.421 319 N N 3.736 122.356 118.700 -0.133 0.000 3.091 319 N HA 0.347 5.087 4.740 0.000 0.000 0.255 319 N C -0.491 174.974 175.510 -0.075 0.000 1.204 319 N CA 0.018 53.009 53.050 -0.099 0.000 0.990 319 N CB 0.999 39.451 38.487 -0.059 0.000 1.260 319 N HN 0.693 nan 8.380 nan 0.000 0.502 320 A N 2.392 125.161 122.820 -0.085 0.000 2.929 320 A HA 0.098 4.418 4.320 0.000 0.000 0.279 320 A C 1.347 178.904 177.584 -0.046 0.000 1.418 320 A CA -0.299 51.701 52.037 -0.062 0.000 1.035 320 A CB -0.250 18.709 19.000 -0.069 0.000 1.047 320 A HN 0.677 nan 8.150 nan 0.000 0.609 321 Q N 0.004 119.781 119.800 -0.038 0.000 2.472 321 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 321 Q C -0.379 175.608 176.000 -0.020 0.000 0.958 321 Q CA 0.560 56.348 55.803 -0.026 0.000 0.932 321 Q CB 0.220 28.947 28.738 -0.019 0.000 1.007 321 Q HN 0.562 nan 8.270 nan 0.000 0.508 322 D N -0.862 119.524 120.400 -0.022 0.000 2.460 322 D HA 0.229 4.869 4.640 0.000 0.000 0.232 322 D C -0.058 176.230 176.300 -0.020 0.000 1.079 322 D CA -0.197 53.792 54.000 -0.017 0.000 0.864 322 D CB 1.329 42.120 40.800 -0.014 0.000 1.048 322 D HN 0.178 nan 8.370 nan 0.000 0.523 323 A N 2.709 125.519 122.820 -0.018 0.000 2.272 323 A HA -0.123 4.197 4.320 0.000 0.000 0.213 323 A C 1.937 179.512 177.584 -0.015 0.000 1.183 323 A CA 1.496 53.522 52.037 -0.018 0.000 0.719 323 A CB -0.341 18.650 19.000 -0.015 0.000 0.771 323 A HN 0.539 nan 8.150 nan 0.000 0.484 324 S N -0.158 115.534 115.700 -0.013 0.000 2.377 324 S HA 0.109 4.579 4.470 0.000 0.000 0.223 324 S C 2.034 176.628 174.600 -0.011 0.000 1.030 324 S CA 0.834 59.028 58.200 -0.010 0.000 0.970 324 S CB -0.667 62.529 63.200 -0.007 0.000 0.830 324 S HN 0.874 nan 8.310 nan 0.000 0.473 325 A N 1.280 124.090 122.820 -0.017 0.000 2.131 325 A HA 0.073 4.394 4.320 0.000 0.000 0.220 325 A C 2.038 179.606 177.584 -0.027 0.000 1.158 325 A CA 1.521 53.545 52.037 -0.022 0.000 0.665 325 A CB -0.827 18.155 19.000 -0.031 0.000 0.795 325 A HN 0.495 nan 8.150 nan 0.000 0.460 326 M N -0.730 118.855 119.600 -0.025 0.000 2.632 326 M HA 0.000 4.481 4.480 0.000 0.000 0.256 326 M C 1.693 177.986 176.300 -0.011 0.000 1.080 326 M CA 0.730 56.016 55.300 -0.023 0.000 1.084 326 M CB -0.490 32.097 32.600 -0.021 0.000 1.439 326 M HN 0.205 nan 8.290 nan 0.000 0.509 327 V N -0.554 119.356 119.914 -0.007 0.000 2.667 327 V HA -0.194 3.927 4.120 0.000 0.000 0.252 327 V C 1.886 177.986 176.094 0.010 0.000 1.065 327 V CA 1.532 63.833 62.300 0.002 0.000 1.083 327 V CB -0.207 31.618 31.823 0.003 0.000 0.692 327 V HN 0.555 nan 8.190 nan 0.000 0.468 328 L N 0.158 121.385 121.223 0.007 0.000 2.109 328 L HA 0.040 4.380 4.340 0.000 0.000 0.207 328 L C 2.645 179.541 176.870 0.042 0.000 1.086 328 L CA 1.387 56.240 54.840 0.022 0.000 0.760 328 L CB -1.201 40.862 42.059 0.006 0.000 0.910 328 L HN 0.457 nan 8.230 nan 0.000 0.437 329 G N -0.164 108.645 108.800 0.014 0.000 2.479 329 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 329 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 329 G C 1.656 176.596 174.900 0.067 0.000 1.115 329 G CA 1.356 46.474 45.100 0.031 0.000 0.757 329 G HN 0.466 nan 8.290 nan 0.000 0.560 330 T N -2.170 112.410 114.554 0.043 0.000 3.081 330 T HA 0.165 4.515 4.350 0.000 0.000 0.255 330 T C 1.534 176.255 174.700 0.035 0.000 1.113 330 T CA 0.969 63.089 62.100 0.032 0.000 1.082 330 T CB 0.079 68.957 68.868 0.017 0.000 0.939 330 T HN 0.409 nan 8.240 nan 0.000 0.506 331 E N -0.194 120.040 120.200 0.056 0.000 2.548 331 E HA 0.289 4.639 4.350 0.000 0.000 0.206 331 E C -0.872 175.770 176.600 0.069 0.000 1.005 331 E CA -0.509 55.916 56.400 0.042 0.000 0.951 331 E CB 0.365 30.086 29.700 0.035 0.000 1.035 331 E HN 0.506 nan 8.360 nan 0.000 0.470 332 F N 2.776 122.688 119.950 -0.065 0.000 2.361 332 F HA 0.219 4.746 4.527 0.000 0.000 0.364 332 F C -0.109 175.632 175.800 -0.099 0.000 1.120 332 F CA -0.939 57.004 58.000 -0.096 0.000 1.102 332 F CB 0.748 39.685 39.000 -0.105 0.000 1.183 332 F HN -0.224 nan 8.300 nan 0.000 0.476 333 Q N 6.878 126.312 119.800 -0.611 0.000 2.296 333 Q HA 0.275 4.615 4.340 0.000 0.000 0.263 333 Q C -0.189 175.443 176.000 -0.613 0.000 1.026 333 Q CA -0.010 55.511 55.803 -0.469 0.000 0.912 333 Q CB 1.356 29.876 28.738 -0.363 0.000 1.198 333 Q HN 0.741 nan 8.270 nan 0.000 0.407 334 L N 1.813 122.872 121.223 -0.274 0.000 2.475 334 L HA 0.261 4.602 4.340 0.000 0.000 0.253 334 L C 0.574 177.355 176.870 -0.149 0.000 1.198 334 L CA -0.246 54.509 54.840 -0.142 0.000 0.814 334 L CB 0.460 42.513 42.059 -0.009 0.000 1.134 334 L HN 0.469 nan 8.230 nan 0.000 0.478 335 Q N 0.219 119.970 119.800 -0.082 0.000 2.421 335 Q HA 0.369 4.709 4.340 0.000 0.000 0.280 335 Q C -2.505 173.465 176.000 -0.051 0.000 1.085 335 Q CA -2.002 53.759 55.803 -0.070 0.000 0.807 335 Q CB 2.348 31.055 28.738 -0.051 0.000 1.405 335 Q HN 0.284 nan 8.270 nan 0.000 0.419 336 P HA -0.128 nan 4.420 nan 0.000 0.258 336 P C -1.275 176.002 177.300 -0.037 0.000 1.172 336 P CA 1.130 64.109 63.100 -0.201 0.000 0.762 336 P CB -0.016 31.593 31.700 -0.151 0.000 0.764 337 Y N -0.275 120.036 120.300 0.019 0.000 4.786 337 Y HA -0.214 4.336 4.550 0.000 0.000 0.243 337 Y C 0.587 176.633 175.900 0.243 0.000 1.027 337 Y CA 0.306 58.522 58.100 0.193 0.000 2.052 337 Y CB -2.706 35.882 38.460 0.212 0.000 1.578 337 Y HN 0.360 nan 8.280 nan 0.000 0.655 338 D N 0.835 121.376 120.400 0.234 0.000 2.339 338 D HA 0.525 5.166 4.640 0.000 0.000 0.245 338 D C 0.594 177.095 176.300 0.335 0.000 1.115 338 D CA 0.170 54.321 54.000 0.252 0.000 0.917 338 D CB 0.732 41.637 40.800 0.175 0.000 1.192 338 D HN 0.206 nan 8.370 nan 0.000 0.428 339 I N 1.111 121.877 120.570 0.327 0.000 2.406 339 I HA 0.232 4.402 4.170 0.000 0.000 0.290 339 I C -0.460 175.831 176.117 0.291 0.000 0.999 339 I CA -0.995 60.509 61.300 0.339 0.000 1.124 339 I CB 1.906 40.077 38.000 0.284 0.000 1.289 339 I HN -0.112 nan 8.210 nan 0.000 0.441 340 V N 6.909 126.985 119.914 0.270 0.000 2.370 340 V HA 0.316 4.436 4.120 0.000 0.000 0.279 340 V C -1.046 175.223 176.094 0.292 0.000 1.029 340 V CA -0.476 61.968 62.300 0.240 0.000 0.870 340 V CB 1.468 33.384 31.823 0.155 0.000 0.984 340 V HN 0.504 nan 8.190 nan 0.000 0.451 341 Y N 4.569 124.981 120.300 0.187 0.000 2.442 341 Y HA 0.726 5.277 4.550 0.000 0.000 0.344 341 Y C -0.713 175.329 175.900 0.237 0.000 0.976 341 Y CA -0.731 57.485 58.100 0.193 0.000 1.040 341 Y CB 2.097 40.666 38.460 0.182 0.000 1.228 341 Y HN 0.377 nan 8.280 nan 0.000 0.451 342 V N 4.636 124.222 119.914 -0.547 0.000 2.604 342 V HA 0.496 4.616 4.120 0.000 0.000 0.305 342 V C -0.201 175.596 176.094 -0.495 0.000 1.043 342 V CA -0.720 61.392 62.300 -0.314 0.000 0.888 342 V CB 1.780 33.490 31.823 -0.189 0.000 0.995 342 V HN 0.873 nan 8.190 nan 0.000 0.429 343 T N 0.416 114.929 114.554 -0.068 0.000 2.934 343 T HA 0.504 4.854 4.350 0.000 0.000 0.283 343 T C 0.065 174.778 174.700 0.022 0.000 1.005 343 T CA -0.515 61.621 62.100 0.060 0.000 1.041 343 T CB 1.343 70.384 68.868 0.288 0.000 1.042 343 T HN 0.588 nan 8.240 nan 0.000 0.505 344 T N 2.170 116.752 114.554 0.046 0.000 2.889 344 T HA 0.602 4.952 4.350 0.000 0.000 0.291 344 T C 0.781 175.505 174.700 0.040 0.000 0.995 344 T CA -0.471 61.647 62.100 0.030 0.000 1.092 344 T CB 0.903 69.791 68.868 0.034 0.000 0.954 344 T HN 0.992 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.025 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 0.025 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