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 2c9o_1_C DATA FIRST_RESID 7 DATA SEQUENCE KSTTKTQRIA SHSHVKGLGL DESGLAKQAA SGLVGQENAR EACGVIVELI DATA SEQUENCE KSKKMAGRAV LLAGPPGTGK TALALAIAQE LGSKVPFCPM VGSEVYSTEI DATA SEQUENCE KKTEVLMENF RRAIGLRIKE TKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXKKEIIQ DVTLHDLDVA XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX GEINKVVNKY IDQGIAELVP GVLFVDEVHM DATA SEQUENCE LDIECFTYLH RALESSIAPI VIFASNRGNC VIRGTEDITS PHGIPLDLLD DATA SEQUENCE RVMIIRTMLY TPQEMKQIIK IRAQTEGINI SEEALNHLGE IGTKTTLRYS DATA SEQUENCE VQLLTPANLL AKINGKDSIE KEHVEEISEL FYDAKSSAKI LAD 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.367 176.600 -0.388 0.000 0.988 7 K CA 0.000 56.183 56.287 -0.174 0.000 0.838 7 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 8 S N 1.338 116.806 115.700 -0.387 0.000 2.439 8 S HA 0.117 4.587 4.470 0.000 0.000 0.282 8 S C 1.010 175.454 174.600 -0.259 0.000 1.170 8 S CA -0.243 57.600 58.200 -0.595 0.000 1.054 8 S CB 0.360 63.443 63.200 -0.195 0.000 0.956 8 S HN 0.577 nan 8.310 nan 0.000 0.490 9 T N 1.770 116.237 114.554 -0.146 0.000 3.252 9 T HA 0.109 4.459 4.350 0.000 0.000 0.250 9 T C 0.629 175.412 174.700 0.139 0.000 1.123 9 T CA -0.290 61.858 62.100 0.080 0.000 1.006 9 T CB -0.749 68.211 68.868 0.153 0.000 0.992 9 T HN 0.566 nan 8.240 nan 0.000 0.547 10 T N 3.227 117.889 114.554 0.179 0.000 2.905 10 T HA 0.070 4.420 4.350 0.000 0.000 0.299 10 T C 0.283 175.024 174.700 0.067 0.000 1.024 10 T CA 0.169 62.340 62.100 0.118 0.000 1.151 10 T CB 0.378 69.316 68.868 0.117 0.000 0.987 10 T HN 0.338 nan 8.240 nan 0.000 0.535 11 K N 3.061 123.493 120.400 0.054 0.000 2.180 11 K HA 0.110 4.430 4.320 0.000 0.000 0.250 11 K C 1.745 178.377 176.600 0.054 0.000 1.135 11 K CA -0.268 56.044 56.287 0.042 0.000 1.037 11 K CB 0.148 32.665 32.500 0.028 0.000 1.624 11 K HN 0.785 nan 8.250 nan 0.000 0.382 12 T N -1.380 113.204 114.554 0.049 0.000 2.881 12 T HA -0.237 4.113 4.350 0.000 0.000 0.270 12 T C 1.809 176.542 174.700 0.055 0.000 1.068 12 T CA 0.956 63.088 62.100 0.054 0.000 1.131 12 T CB -0.005 68.885 68.868 0.038 0.000 0.871 12 T HN 0.303 nan 8.240 nan 0.000 0.479 13 Q N 1.435 121.263 119.800 0.046 0.000 2.224 13 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 13 Q C 2.323 178.360 176.000 0.063 0.000 0.970 13 Q CA 1.271 57.099 55.803 0.042 0.000 0.865 13 Q CB -0.354 28.401 28.738 0.029 0.000 0.922 13 Q HN 0.616 nan 8.270 nan 0.000 0.445 14 R N -0.210 120.341 120.500 0.085 0.000 2.189 14 R HA 0.028 4.368 4.340 0.000 0.000 0.218 14 R C 1.601 178.021 176.300 0.200 0.000 1.074 14 R CA 1.320 57.496 56.100 0.126 0.000 0.991 14 R CB -0.140 30.229 30.300 0.115 0.000 0.883 14 R HN 0.488 nan 8.270 nan 0.000 0.457 15 I N -4.348 116.333 120.570 0.185 0.000 4.082 15 I HA 0.371 4.541 4.170 0.000 0.000 0.337 15 I C 1.739 177.949 176.117 0.155 0.000 1.352 15 I CA -0.035 61.410 61.300 0.241 0.000 1.097 15 I CB 0.615 38.735 38.000 0.200 0.000 1.048 15 I HN -0.196 nan 8.210 nan 0.000 0.393 16 A N 2.075 124.946 122.820 0.086 0.000 1.902 16 A HA -0.186 4.134 4.320 0.000 0.000 0.217 16 A C 2.462 180.040 177.584 -0.010 0.000 1.181 16 A CA 2.173 54.229 52.037 0.033 0.000 0.623 16 A CB -0.914 18.094 19.000 0.014 0.000 0.818 16 A HN 0.644 nan 8.150 nan 0.000 0.443 17 S N -1.168 114.476 115.700 -0.093 0.000 2.603 17 S HA -0.059 4.411 4.470 0.000 0.000 0.229 17 S C 0.926 175.322 174.600 -0.340 0.000 0.972 17 S CA 0.798 58.856 58.200 -0.236 0.000 0.935 17 S CB -0.516 62.490 63.200 -0.323 0.000 0.769 17 S HN 0.722 nan 8.310 nan 0.000 0.536 18 H N 0.880 119.991 119.070 0.068 0.000 2.662 18 H HA 0.322 4.878 4.556 0.000 0.000 0.268 18 H C 1.535 176.794 175.328 -0.116 0.000 1.152 18 H CA 0.538 56.559 56.048 -0.045 0.000 1.072 18 H CB 0.203 29.876 29.762 -0.149 0.000 1.660 18 H HN 0.614 nan 8.280 nan 0.000 0.584 19 S N 0.902 116.667 115.700 0.108 0.000 2.507 19 S HA -0.174 4.296 4.470 0.000 0.000 0.235 19 S C 1.717 176.349 174.600 0.053 0.000 0.988 19 S CA 0.875 59.109 58.200 0.057 0.000 0.944 19 S CB -0.623 62.611 63.200 0.057 0.000 0.762 19 S HN 0.615 nan 8.310 nan 0.000 0.526 20 H N 0.473 119.528 119.070 -0.024 0.000 2.548 20 H HA 0.281 4.837 4.556 0.000 0.000 0.268 20 H C 0.146 175.454 175.328 -0.033 0.000 0.975 20 H CA 0.040 56.069 56.048 -0.031 0.000 1.195 20 H CB -0.819 28.919 29.762 -0.039 0.000 1.397 20 H HN 0.303 nan 8.280 nan 0.000 0.572 21 V N 3.390 123.014 119.914 -0.484 0.000 2.389 21 V HA 0.069 4.189 4.120 0.000 0.000 0.264 21 V C 0.598 176.562 176.094 -0.217 0.000 1.049 21 V CA -0.230 61.828 62.300 -0.402 0.000 0.932 21 V CB 1.337 32.891 31.823 -0.448 0.000 1.011 21 V HN 0.245 nan 8.190 nan 0.000 0.475 22 K N 3.276 123.589 120.400 -0.144 0.000 2.355 22 K HA 0.450 4.770 4.320 0.000 0.000 0.198 22 K C 0.679 177.222 176.600 -0.097 0.000 1.039 22 K CA 0.564 56.791 56.287 -0.100 0.000 1.075 22 K CB 1.363 33.827 32.500 -0.060 0.000 0.870 22 K HN 0.850 nan 8.250 nan 0.000 0.540 23 G N -0.059 108.675 108.800 -0.110 0.000 2.333 23 G HA2 0.080 4.040 3.960 0.000 0.000 0.288 23 G HA3 0.080 4.040 3.960 0.000 0.000 0.288 23 G C -0.454 174.395 174.900 -0.086 0.000 1.286 23 G CA -0.867 44.176 45.100 -0.094 0.000 0.865 23 G HN -0.022 nan 8.290 nan 0.000 0.506 24 L N 1.114 122.299 121.223 -0.064 0.000 2.529 24 L HA 0.378 4.718 4.340 0.000 0.000 0.223 24 L C 2.006 178.858 176.870 -0.029 0.000 1.113 24 L CA 0.852 55.663 54.840 -0.049 0.000 0.861 24 L CB 0.102 42.136 42.059 -0.041 0.000 1.012 24 L HN 1.647 nan 8.230 nan 0.000 0.461 25 G N 1.343 110.127 108.800 -0.027 0.000 2.246 25 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 25 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 25 G C 0.044 174.938 174.900 -0.009 0.000 1.055 25 G CA -0.070 45.020 45.100 -0.016 0.000 0.851 25 G HN 0.227 nan 8.290 nan 0.000 0.500 26 L N 0.617 121.833 121.223 -0.011 0.000 2.350 26 L HA 0.472 4.812 4.340 0.000 0.000 0.275 26 L C 0.943 177.810 176.870 -0.006 0.000 1.099 26 L CA -0.906 53.930 54.840 -0.006 0.000 0.808 26 L CB 0.699 42.754 42.059 -0.007 0.000 1.149 26 L HN 0.422 nan 8.230 nan 0.000 0.442 27 D N 0.741 121.139 120.400 -0.002 0.000 2.380 27 D HA 0.007 4.647 4.640 0.000 0.000 0.254 27 D C 0.564 176.862 176.300 -0.003 0.000 1.288 27 D CA -0.348 53.650 54.000 -0.002 0.000 1.008 27 D CB 0.653 41.453 40.800 -0.000 0.000 1.099 27 D HN 0.464 nan 8.370 nan 0.000 0.537 28 E N -1.061 119.138 120.200 -0.002 0.000 2.274 28 E HA -0.032 4.318 4.350 0.000 0.000 0.194 28 E C 1.616 178.216 176.600 -0.001 0.000 0.996 28 E CA 0.805 57.203 56.400 -0.002 0.000 0.840 28 E CB -0.108 29.591 29.700 -0.002 0.000 0.772 28 E HN 0.348 nan 8.360 nan 0.000 0.491 29 S N -0.316 115.384 115.700 0.000 0.000 2.603 29 S HA 0.104 4.574 4.470 0.000 0.000 0.229 29 S C 1.502 176.103 174.600 0.001 0.000 0.972 29 S CA 0.557 58.758 58.200 0.001 0.000 0.935 29 S CB -0.024 63.177 63.200 0.002 0.000 0.769 29 S HN 0.501 nan 8.310 nan 0.000 0.536 30 G N 0.730 109.530 108.800 0.000 0.000 2.148 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 30 G C -0.111 174.790 174.900 0.002 0.000 0.981 30 G CA 0.010 45.110 45.100 -0.000 0.000 0.670 30 G HN 0.433 nan 8.290 nan 0.000 0.528 31 L N 1.171 122.395 121.223 0.003 0.000 2.350 31 L HA 0.769 5.109 4.340 0.000 0.000 0.275 31 L C 0.930 177.803 176.870 0.005 0.000 1.099 31 L CA 0.269 55.112 54.840 0.005 0.000 0.808 31 L CB 1.287 43.349 42.059 0.005 0.000 1.149 31 L HN 0.568 nan 8.230 nan 0.000 0.442 32 A N 4.773 127.598 122.820 0.008 0.000 2.396 32 A HA 0.296 4.616 4.320 0.000 0.000 0.279 32 A C 0.028 177.618 177.584 0.011 0.000 1.165 32 A CA -0.418 51.625 52.037 0.010 0.000 0.824 32 A CB -0.378 18.631 19.000 0.016 0.000 1.100 32 A HN 0.703 nan 8.150 nan 0.000 0.516 33 K N 2.017 122.421 120.400 0.008 0.000 2.382 33 K HA 0.020 4.340 4.320 0.000 0.000 0.275 33 K C 1.068 177.675 176.600 0.012 0.000 1.009 33 K CA -0.441 55.850 56.287 0.008 0.000 0.970 33 K CB 0.729 33.231 32.500 0.004 0.000 0.934 33 K HN 0.804 nan 8.250 nan 0.000 0.479 34 Q N 1.313 121.121 119.800 0.013 0.000 2.181 34 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 34 Q C -0.490 175.519 176.000 0.015 0.000 0.980 34 Q CA 1.394 57.208 55.803 0.018 0.000 0.862 34 Q CB 0.239 28.987 28.738 0.017 0.000 0.905 34 Q HN 0.663 nan 8.270 nan 0.000 0.429 35 A N -0.535 122.290 122.820 0.008 0.000 2.547 35 A HA 0.706 5.026 4.320 0.000 0.000 0.279 35 A C -1.268 176.317 177.584 0.003 0.000 1.088 35 A CA 0.095 52.135 52.037 0.004 0.000 0.796 35 A CB 1.036 20.035 19.000 -0.001 0.000 1.308 35 A HN 0.192 nan 8.150 nan 0.000 0.415 36 A N 0.860 123.681 122.820 0.003 0.000 2.604 36 A HA 0.792 5.112 4.320 0.000 0.000 0.295 36 A C 0.522 178.102 177.584 -0.007 0.000 1.067 36 A CA 0.185 52.221 52.037 -0.002 0.000 0.683 36 A CB 0.332 19.330 19.000 -0.004 0.000 1.281 36 A HN 2.005 nan 8.150 nan 0.000 0.407 37 S N -0.319 115.374 115.700 -0.011 0.000 3.473 37 S HA -0.103 4.367 4.470 0.000 0.000 0.339 37 S C 1.708 176.294 174.600 -0.024 0.000 1.148 37 S CA 2.264 60.450 58.200 -0.023 0.000 0.969 37 S CB -1.516 61.661 63.200 -0.038 0.000 0.936 37 S HN 2.845 nan 8.310 nan 0.000 0.530 38 G N -0.922 107.887 108.800 0.016 0.000 2.268 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.240 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.240 38 G C -0.004 174.962 174.900 0.111 0.000 1.010 38 G CA 0.144 45.297 45.100 0.088 0.000 0.618 38 G HN 0.647 nan 8.290 nan 0.000 0.516 39 L N 0.967 122.206 121.223 0.027 0.000 2.375 39 L HA 0.704 5.044 4.340 0.000 0.000 0.271 39 L C 0.259 177.139 176.870 0.016 0.000 1.107 39 L CA -0.918 53.936 54.840 0.023 0.000 0.806 39 L CB 1.649 43.709 42.059 0.001 0.000 1.146 39 L HN -0.014 nan 8.230 nan 0.000 0.447 40 V N 1.215 121.130 119.914 0.001 0.000 2.709 40 V HA 0.699 4.819 4.120 0.000 0.000 0.308 40 V C 0.623 176.737 176.094 0.034 0.000 1.062 40 V CA 0.028 62.319 62.300 -0.014 0.000 0.901 40 V CB 1.288 33.064 31.823 -0.078 0.000 1.003 40 V HN 1.068 nan 8.190 nan 0.000 0.425 41 G N 3.114 111.953 108.800 0.066 0.000 2.594 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.297 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.297 41 G C 0.265 175.261 174.900 0.160 0.000 1.273 41 G CA 1.019 46.199 45.100 0.132 0.000 0.974 41 G HN 1.553 nan 8.290 nan 0.000 0.552 42 Q N -0.992 118.935 119.800 0.212 0.000 2.435 42 Q HA -0.200 4.140 4.340 0.000 0.000 0.286 42 Q C 1.179 177.225 176.000 0.078 0.000 1.229 42 Q CA 2.123 58.012 55.803 0.144 0.000 0.884 42 Q CB -1.227 27.638 28.738 0.213 0.000 1.245 42 Q HN 0.778 nan 8.270 nan 0.000 0.488 43 E N -0.579 119.658 120.200 0.061 0.000 2.047 43 E HA -0.104 4.246 4.350 0.000 0.000 0.191 43 E C 1.444 178.062 176.600 0.029 0.000 0.987 43 E CA 1.163 57.588 56.400 0.041 0.000 0.799 43 E CB -0.203 29.519 29.700 0.036 0.000 0.752 43 E HN 0.582 nan 8.360 nan 0.000 0.449 44 N N 0.222 118.937 118.700 0.025 0.000 2.120 44 N HA -0.174 4.566 4.740 0.000 0.000 0.188 44 N C 1.707 177.228 175.510 0.018 0.000 1.024 44 N CA 1.414 54.475 53.050 0.019 0.000 0.852 44 N CB -0.001 38.496 38.487 0.016 0.000 1.003 44 N HN 0.179 nan 8.380 nan 0.000 0.424 45 A N 1.316 124.148 122.820 0.021 0.000 1.898 45 A HA -0.053 4.267 4.320 0.000 0.000 0.216 45 A C 2.282 179.877 177.584 0.018 0.000 1.181 45 A CA 0.849 52.898 52.037 0.021 0.000 0.620 45 A CB -0.393 18.621 19.000 0.024 0.000 0.819 45 A HN 0.319 nan 8.150 nan 0.000 0.442 46 R N -0.227 120.285 120.500 0.020 0.000 2.092 46 R HA -0.101 4.239 4.340 0.000 0.000 0.231 46 R C 2.041 178.344 176.300 0.005 0.000 1.119 46 R CA 1.546 57.651 56.100 0.009 0.000 0.970 46 R CB -0.253 30.054 30.300 0.013 0.000 0.864 46 R HN 0.672 nan 8.270 nan 0.000 0.440 47 E N 0.346 120.552 120.200 0.010 0.000 2.106 47 E HA -0.143 4.207 4.350 0.000 0.000 0.192 47 E C 2.008 178.612 176.600 0.008 0.000 0.984 47 E CA 1.064 57.468 56.400 0.008 0.000 0.806 47 E CB -0.055 29.651 29.700 0.010 0.000 0.750 47 E HN 0.363 nan 8.360 nan 0.000 0.458 48 A N 0.669 123.495 122.820 0.011 0.000 1.898 48 A HA -0.179 4.141 4.320 0.000 0.000 0.216 48 A C 2.366 179.956 177.584 0.010 0.000 1.181 48 A CA 1.079 53.123 52.037 0.013 0.000 0.620 48 A CB -0.766 18.244 19.000 0.017 0.000 0.819 48 A HN 0.361 nan 8.150 nan 0.000 0.442 49 C N -0.906 118.398 119.300 0.006 0.000 2.425 49 C HA 0.032 4.492 4.460 0.000 0.000 0.277 49 C C 2.965 177.951 174.990 -0.006 0.000 1.280 49 C CA 0.387 59.405 59.018 -0.001 0.000 1.744 49 C CB -1.624 26.109 27.740 -0.012 0.000 1.989 49 C HN 0.707 nan 8.230 nan 0.000 0.491 50 G N 0.659 109.456 108.800 -0.006 0.000 2.446 50 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 50 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 50 G C 1.656 176.555 174.900 -0.003 0.000 1.168 50 G CA 1.422 46.518 45.100 -0.007 0.000 0.771 50 G HN 0.400 nan 8.290 nan 0.000 0.551 51 V N 1.525 121.440 119.914 0.002 0.000 2.392 51 V HA -0.166 3.954 4.120 0.000 0.000 0.249 51 V C 2.810 178.907 176.094 0.005 0.000 1.059 51 V CA 1.164 63.467 62.300 0.004 0.000 1.051 51 V CB -0.359 31.469 31.823 0.008 0.000 0.658 51 V HN 0.281 nan 8.190 nan 0.000 0.455 52 I N -0.155 120.418 120.570 0.006 0.000 2.179 52 I HA -0.174 3.996 4.170 0.000 0.000 0.242 52 I C 2.520 178.639 176.117 0.002 0.000 1.088 52 I CA 1.430 62.734 61.300 0.007 0.000 1.357 52 I CB -1.247 36.759 38.000 0.010 0.000 1.051 52 I HN 0.167 nan 8.210 nan 0.000 0.409 53 V N 1.090 121.002 119.914 -0.003 0.000 2.324 53 V HA -0.253 3.867 4.120 0.000 0.000 0.250 53 V C 2.617 178.708 176.094 -0.004 0.000 1.060 53 V CA 1.732 64.028 62.300 -0.007 0.000 1.042 53 V CB -0.608 31.206 31.823 -0.014 0.000 0.650 53 V HN 0.378 nan 8.190 nan 0.000 0.450 54 E N -0.002 120.197 120.200 -0.002 0.000 2.072 54 E HA -0.153 4.197 4.350 0.000 0.000 0.191 54 E C 2.227 178.827 176.600 0.001 0.000 0.985 54 E CA 1.076 57.475 56.400 -0.001 0.000 0.801 54 E CB -0.467 29.233 29.700 -0.000 0.000 0.750 54 E HN 0.521 nan 8.360 nan 0.000 0.452 55 L N 0.676 121.901 121.223 0.003 0.000 2.042 55 L HA -0.195 4.145 4.340 0.000 0.000 0.210 55 L C 2.477 179.350 176.870 0.004 0.000 1.076 55 L CA 0.776 55.619 54.840 0.004 0.000 0.749 55 L CB -0.417 41.647 42.059 0.007 0.000 0.893 55 L HN 0.129 nan 8.230 nan 0.000 0.432 56 I N 0.107 120.679 120.570 0.003 0.000 2.142 56 I HA -0.290 3.880 4.170 0.000 0.000 0.240 56 I C 2.505 178.623 176.117 0.002 0.000 1.078 56 I CA 1.636 62.938 61.300 0.003 0.000 1.343 56 I CB -0.873 37.130 38.000 0.003 0.000 1.046 56 I HN 0.288 nan 8.210 nan 0.000 0.405 57 K N 0.844 121.245 120.400 0.001 0.000 2.113 57 K HA -0.166 4.154 4.320 0.000 0.000 0.208 57 K C 1.751 178.351 176.600 0.001 0.000 1.047 57 K CA 1.939 58.226 56.287 0.000 0.000 0.928 57 K CB -0.147 32.352 32.500 -0.002 0.000 0.716 57 K HN 0.403 nan 8.250 nan 0.000 0.446 58 S N 0.075 115.776 115.700 0.001 0.000 2.597 58 S HA 0.169 4.639 4.470 0.000 0.000 0.224 58 S C -0.177 174.425 174.600 0.002 0.000 0.955 58 S CA -0.407 57.794 58.200 0.002 0.000 0.933 58 S CB 0.002 63.203 63.200 0.002 0.000 0.788 58 S HN 0.178 nan 8.310 nan 0.000 0.488 59 K N 0.776 121.177 120.400 0.002 0.000 3.125 59 K HA -0.109 4.211 4.320 0.000 0.000 0.268 59 K C -0.320 176.281 176.600 0.003 0.000 1.078 59 K CA 0.625 56.913 56.287 0.002 0.000 0.775 59 K CB -1.115 31.387 32.500 0.002 0.000 1.253 59 K HN 0.228 nan 8.250 nan 0.000 0.486 60 K N -0.086 120.316 120.400 0.003 0.000 2.537 60 K HA 0.228 4.548 4.320 0.000 0.000 0.206 60 K C 0.472 177.075 176.600 0.005 0.000 1.041 60 K CA -0.118 56.171 56.287 0.004 0.000 1.090 60 K CB 0.567 33.070 32.500 0.005 0.000 0.833 60 K HN 0.217 nan 8.250 nan 0.000 0.493 61 M N 0.340 119.943 119.600 0.004 0.000 2.404 61 M HA 0.221 4.701 4.480 0.000 0.000 0.271 61 M C 0.222 176.523 176.300 0.001 0.000 1.128 61 M CA -0.380 54.923 55.300 0.005 0.000 0.982 61 M CB 0.048 32.651 32.600 0.005 0.000 1.445 61 M HN -0.075 nan 8.290 nan 0.000 0.495 62 A N 0.398 123.219 122.820 0.000 0.000 2.548 62 A HA 0.409 4.729 4.320 0.000 0.000 0.247 62 A C 1.477 179.057 177.584 -0.007 0.000 1.067 62 A CA 1.095 53.129 52.037 -0.004 0.000 0.757 62 A CB -0.559 18.439 19.000 -0.003 0.000 0.996 62 A HN 0.914 nan 8.150 nan 0.000 0.504 63 G N 2.387 111.176 108.800 -0.018 0.000 2.162 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 63 G C 0.337 175.217 174.900 -0.034 0.000 0.976 63 G CA 0.834 45.914 45.100 -0.033 0.000 0.655 63 G HN 0.975 nan 8.290 nan 0.000 0.533 64 R N -0.126 120.366 120.500 -0.013 0.000 2.787 64 R HA 0.847 5.187 4.340 0.000 0.000 0.271 64 R C 0.214 176.522 176.300 0.013 0.000 0.993 64 R CA -0.013 56.090 56.100 0.005 0.000 0.993 64 R CB 1.772 32.081 30.300 0.014 0.000 1.155 64 R HN 0.576 nan 8.270 nan 0.000 0.486 65 A N 0.975 123.822 122.820 0.045 0.000 2.483 65 A HA 0.778 5.098 4.320 0.000 0.000 0.286 65 A C -1.222 176.407 177.584 0.075 0.000 1.207 65 A CA -0.657 51.409 52.037 0.049 0.000 0.764 65 A CB 1.605 20.684 19.000 0.132 0.000 1.341 65 A HN 0.346 nan 8.150 nan 0.000 0.428 66 V N -0.038 119.912 119.914 0.060 0.000 2.823 66 V HA 0.672 4.792 4.120 0.000 0.000 0.312 66 V C -1.241 174.954 176.094 0.168 0.000 1.072 66 V CA -0.503 61.851 62.300 0.089 0.000 0.937 66 V CB 1.596 33.451 31.823 0.054 0.000 1.013 66 V HN 0.869 nan 8.190 nan 0.000 0.430 67 L N 4.628 125.943 121.223 0.153 0.000 2.404 67 L HA 0.619 4.959 4.340 0.000 0.000 0.272 67 L C -1.050 175.865 176.870 0.076 0.000 0.980 67 L CA -0.060 54.869 54.840 0.149 0.000 0.836 67 L CB 1.453 43.559 42.059 0.080 0.000 1.238 67 L HN 0.574 nan 8.230 nan 0.000 0.408 68 L N 5.519 126.807 121.223 0.109 0.000 2.278 68 L HA 0.733 5.073 4.340 0.000 0.000 0.287 68 L C 0.138 177.032 176.870 0.039 0.000 1.072 68 L CA -0.231 54.666 54.840 0.094 0.000 0.819 68 L CB 1.244 43.409 42.059 0.175 0.000 1.176 68 L HN 0.841 nan 8.230 nan 0.000 0.435 69 A N 3.279 126.097 122.820 -0.004 0.000 2.311 69 A HA 0.892 5.212 4.320 0.000 0.000 0.306 69 A C -0.046 177.552 177.584 0.023 0.000 1.189 69 A CA -0.131 51.883 52.037 -0.038 0.000 0.791 69 A CB 1.252 20.170 19.000 -0.137 0.000 1.172 69 A HN 0.773 nan 8.150 nan 0.000 0.481 70 G N 2.101 110.927 108.800 0.043 0.000 2.368 70 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 70 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 70 G C -3.557 171.373 174.900 0.050 0.000 1.467 70 G CA -0.758 44.365 45.100 0.038 0.000 0.804 70 G HN 0.462 nan 8.290 nan 0.000 0.535 71 P HA 0.348 nan 4.420 nan 0.000 0.273 71 P C -2.674 174.665 177.300 0.065 0.000 1.250 71 P CA -1.263 61.863 63.100 0.043 0.000 0.793 71 P CB -0.252 31.462 31.700 0.023 0.000 1.011 72 P HA 0.089 nan 4.420 nan 0.000 0.266 72 P C 0.685 178.053 177.300 0.113 0.000 1.195 72 P CA 1.178 64.341 63.100 0.104 0.000 0.768 72 P CB -0.188 31.570 31.700 0.097 0.000 0.838 73 G N 1.922 110.809 108.800 0.145 0.000 2.256 73 G HA2 -0.203 3.757 3.960 0.000 0.000 0.272 73 G HA3 -0.203 3.757 3.960 0.000 0.000 0.272 73 G C 0.374 175.404 174.900 0.217 0.000 1.076 73 G CA 0.408 45.614 45.100 0.177 0.000 0.882 73 G HN 0.708 nan 8.290 nan 0.000 0.497 74 T N -3.386 111.271 114.554 0.172 0.000 3.252 74 T HA 0.529 4.879 4.350 0.000 0.000 0.286 74 T C 1.731 176.543 174.700 0.186 0.000 1.013 74 T CA 0.985 63.142 62.100 0.095 0.000 0.914 74 T CB 0.747 69.563 68.868 -0.086 0.000 1.131 74 T HN 2.108 nan 8.240 nan 0.000 0.529 75 G N 2.134 111.081 108.800 0.245 0.000 2.147 75 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 75 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 75 G C 0.823 175.782 174.900 0.097 0.000 1.005 75 G CA 0.457 45.679 45.100 0.203 0.000 0.713 75 G HN 0.552 nan 8.290 nan 0.000 0.515 76 K N -0.583 119.886 120.400 0.115 0.000 2.009 76 K HA -0.106 4.214 4.320 0.000 0.000 0.210 76 K C 2.642 179.194 176.600 -0.080 0.000 1.049 76 K CA 1.987 58.344 56.287 0.116 0.000 0.929 76 K CB -0.336 32.319 32.500 0.258 0.000 0.714 76 K HN 0.424 nan 8.250 nan 0.000 0.440 77 T N 1.156 115.612 114.554 -0.163 0.000 2.737 77 T HA -0.110 4.240 4.350 0.000 0.000 0.265 77 T C 2.071 176.331 174.700 -0.733 0.000 1.038 77 T CA 1.239 62.934 62.100 -0.676 0.000 1.144 77 T CB -0.328 68.361 68.868 -0.299 0.000 0.866 77 T HN 0.313 nan 8.240 nan 0.000 0.434 78 A N 1.535 124.063 122.820 -0.487 0.000 1.892 78 A HA -0.082 4.238 4.320 0.000 0.000 0.218 78 A C 2.338 179.710 177.584 -0.354 0.000 1.188 78 A CA 1.453 53.257 52.037 -0.388 0.000 0.631 78 A CB -1.037 17.951 19.000 -0.020 0.000 0.822 78 A HN 0.477 nan 8.150 nan 0.000 0.447 79 L N -1.167 119.915 121.223 -0.235 0.000 2.093 79 L HA -0.178 4.162 4.340 0.000 0.000 0.208 79 L C 3.065 179.797 176.870 -0.230 0.000 1.085 79 L CA 0.984 55.721 54.840 -0.173 0.000 0.755 79 L CB -0.457 41.560 42.059 -0.071 0.000 0.904 79 L HN 0.472 nan 8.230 nan 0.000 0.435 80 A N -0.271 122.353 122.820 -0.327 0.000 1.968 80 A HA -0.170 4.150 4.320 0.000 0.000 0.217 80 A C 2.235 179.553 177.584 -0.443 0.000 1.169 80 A CA 1.252 53.133 52.037 -0.260 0.000 0.638 80 A CB -0.484 18.319 19.000 -0.329 0.000 0.812 80 A HN 0.417 nan 8.150 nan 0.000 0.446 81 L N -0.998 119.684 121.223 -0.901 0.000 2.131 81 L HA 0.046 4.386 4.340 0.000 0.000 0.206 81 L C 2.651 179.119 176.870 -0.669 0.000 1.087 81 L CA 1.282 55.301 54.840 -1.369 0.000 0.767 81 L CB -0.304 40.907 42.059 -1.413 0.000 0.917 81 L HN 0.333 nan 8.230 nan 0.000 0.441 82 A N 0.338 122.889 122.820 -0.448 0.000 1.940 82 A HA -0.222 4.098 4.320 0.000 0.000 0.219 82 A C 2.136 179.601 177.584 -0.199 0.000 1.176 82 A CA 1.998 53.871 52.037 -0.272 0.000 0.631 82 A CB -0.831 18.048 19.000 -0.202 0.000 0.814 82 A HN 0.537 nan 8.150 nan 0.000 0.446 83 I N -0.547 119.912 120.570 -0.186 0.000 2.252 83 I HA -0.248 3.922 4.170 0.000 0.000 0.245 83 I C 2.912 178.974 176.117 -0.092 0.000 1.102 83 I CA 1.000 62.237 61.300 -0.105 0.000 1.385 83 I CB -0.204 37.759 38.000 -0.062 0.000 1.064 83 I HN 0.358 nan 8.210 nan 0.000 0.414 84 A N -0.138 122.605 122.820 -0.128 0.000 1.930 84 A HA -0.187 4.133 4.320 0.000 0.000 0.217 84 A C 2.257 179.789 177.584 -0.088 0.000 1.175 84 A CA 1.080 53.075 52.037 -0.069 0.000 0.627 84 A CB -0.371 18.612 19.000 -0.028 0.000 0.815 84 A HN 0.348 nan 8.150 nan 0.000 0.443 85 Q N -0.010 119.702 119.800 -0.148 0.000 2.061 85 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 85 Q C 1.851 177.804 176.000 -0.078 0.000 0.984 85 Q CA 1.533 57.266 55.803 -0.117 0.000 0.846 85 Q CB -0.452 28.195 28.738 -0.151 0.000 0.902 85 Q HN 0.654 nan 8.270 nan 0.000 0.421 86 E N 0.520 120.674 120.200 -0.077 0.000 2.204 86 E HA -0.109 4.241 4.350 0.000 0.000 0.195 86 E C 2.189 178.768 176.600 -0.035 0.000 0.990 86 E CA 0.566 56.935 56.400 -0.052 0.000 0.821 86 E CB -0.106 29.564 29.700 -0.050 0.000 0.750 86 E HN 0.379 nan 8.360 nan 0.000 0.477 87 L N -0.604 120.600 121.223 -0.032 0.000 2.156 87 L HA 0.037 4.377 4.340 0.000 0.000 0.208 87 L C 1.223 178.084 176.870 -0.015 0.000 1.095 87 L CA 0.769 55.599 54.840 -0.017 0.000 0.770 87 L CB -0.072 41.982 42.059 -0.008 0.000 0.914 87 L HN 0.079 nan 8.230 nan 0.000 0.439 88 G N -1.635 107.152 108.800 -0.022 0.000 2.352 88 G HA2 0.020 3.980 3.960 0.000 0.000 0.303 88 G HA3 0.020 3.980 3.960 0.000 0.000 0.303 88 G C 0.328 175.216 174.900 -0.020 0.000 1.593 88 G CA -0.070 45.019 45.100 -0.018 0.000 0.963 88 G HN -0.064 nan 8.290 nan 0.000 0.685 89 S N 0.393 116.081 115.700 -0.020 0.000 2.442 89 S HA -0.159 4.311 4.470 0.000 0.000 0.236 89 S C 2.079 176.678 174.600 -0.002 0.000 1.007 89 S CA 1.774 59.963 58.200 -0.018 0.000 0.965 89 S CB -0.139 63.051 63.200 -0.016 0.000 0.773 89 S HN 1.036 nan 8.310 nan 0.000 0.504 90 K N 1.688 122.090 120.400 0.004 0.000 2.288 90 K HA 0.067 4.387 4.320 0.000 0.000 0.201 90 K C 0.381 176.992 176.600 0.017 0.000 1.048 90 K CA 0.455 56.750 56.287 0.014 0.000 0.956 90 K CB -1.000 31.507 32.500 0.012 0.000 0.746 90 K HN 0.375 nan 8.250 nan 0.000 0.461 91 V N 4.478 124.401 119.914 0.014 0.000 2.508 91 V HA 0.117 4.237 4.120 0.000 0.000 0.281 91 V C -2.217 173.902 176.094 0.043 0.000 1.041 91 V CA -1.526 60.787 62.300 0.021 0.000 1.016 91 V CB 0.662 32.495 31.823 0.017 0.000 0.984 91 V HN 0.162 nan 8.190 nan 0.000 0.478 92 P HA 0.090 nan 4.420 nan 0.000 0.264 92 P C -0.922 176.442 177.300 0.107 0.000 1.193 92 P CA 0.153 63.276 63.100 0.039 0.000 0.763 92 P CB 0.140 31.827 31.700 -0.022 0.000 0.810 93 F N 4.733 124.654 119.950 -0.048 0.000 2.460 93 F HA 0.461 4.988 4.527 0.000 0.000 0.341 93 F C -1.017 174.757 175.800 -0.042 0.000 1.130 93 F CA -1.052 56.915 58.000 -0.055 0.000 0.962 93 F CB 0.835 39.791 39.000 -0.073 0.000 1.171 93 F HN 0.287 nan 8.300 nan 0.000 0.436 94 C N 10.358 129.286 119.300 -0.621 0.000 2.291 94 C HA 0.671 5.131 4.460 0.000 0.000 0.322 94 C C -2.713 171.881 174.990 -0.659 0.000 1.205 94 C CA -2.033 56.688 59.018 -0.495 0.000 1.495 94 C CB 0.275 27.840 27.740 -0.292 0.000 2.127 94 C HN 0.675 nan 8.230 nan 0.000 0.452 95 P HA 0.500 nan 4.420 nan 0.000 0.294 95 P C -0.959 176.272 177.300 -0.115 0.000 1.294 95 P CA -0.186 62.754 63.100 -0.266 0.000 0.827 95 P CB 1.470 33.127 31.700 -0.072 0.000 0.992 96 M N 1.350 120.891 119.600 -0.099 0.000 2.622 96 M HA 0.629 5.109 4.480 0.000 0.000 0.276 96 M C -1.841 174.388 176.300 -0.119 0.000 1.265 96 M CA -1.138 54.095 55.300 -0.111 0.000 0.850 96 M CB 2.011 34.513 32.600 -0.164 0.000 1.720 96 M HN -0.107 nan 8.290 nan 0.000 0.465 97 V N 1.878 121.739 119.914 -0.089 0.000 2.483 97 V HA 0.462 4.582 4.120 0.000 0.000 0.295 97 V C 1.216 177.238 176.094 -0.120 0.000 1.035 97 V CA 0.252 62.498 62.300 -0.091 0.000 0.896 97 V CB 1.396 33.199 31.823 -0.033 0.000 0.986 97 V HN 1.122 nan 8.190 nan 0.000 0.447 98 G N 2.519 111.234 108.800 -0.141 0.000 2.450 98 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 98 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 98 G C 1.653 176.475 174.900 -0.130 0.000 1.130 98 G CA 1.266 46.270 45.100 -0.160 0.000 0.760 98 G HN 0.864 nan 8.290 nan 0.000 0.557 99 S N 1.346 117.021 115.700 -0.043 0.000 2.469 99 S HA -0.120 4.350 4.470 0.000 0.000 0.238 99 S C 1.947 176.580 174.600 0.055 0.000 0.998 99 S CA 1.535 59.795 58.200 0.099 0.000 0.957 99 S CB -0.356 62.890 63.200 0.076 0.000 0.764 99 S HN 0.773 nan 8.310 nan 0.000 0.514 100 E N 1.704 121.869 120.200 -0.059 0.000 2.482 100 E HA -0.028 4.322 4.350 0.000 0.000 0.196 100 E C 1.873 178.375 176.600 -0.162 0.000 1.047 100 E CA 0.875 57.230 56.400 -0.076 0.000 0.869 100 E CB -0.534 29.125 29.700 -0.068 0.000 0.836 100 E HN 0.638 nan 8.360 nan 0.000 0.520 101 V N -1.338 118.379 119.914 -0.327 0.000 2.809 101 V HA -0.093 4.027 4.120 0.000 0.000 0.256 101 V C 0.531 176.337 176.094 -0.480 0.000 1.080 101 V CA 0.553 62.576 62.300 -0.462 0.000 1.102 101 V CB -1.295 30.146 31.823 -0.636 0.000 0.705 101 V HN 0.142 nan 8.190 nan 0.000 0.475 102 Y N 1.979 122.237 120.300 -0.070 0.000 2.535 102 Y HA 0.635 5.185 4.550 0.000 0.000 0.349 102 Y C 0.639 176.513 175.900 -0.043 0.000 0.992 102 Y CA 0.279 58.346 58.100 -0.054 0.000 1.248 102 Y CB 0.717 39.148 38.460 -0.048 0.000 1.124 102 Y HN 0.221 nan 8.280 nan 0.000 0.520 103 S N 1.136 116.877 115.700 0.068 0.000 2.536 103 S HA 0.290 4.760 4.470 0.000 0.000 0.287 103 S C 0.741 175.359 174.600 0.031 0.000 1.101 103 S CA -0.638 57.582 58.200 0.032 0.000 0.950 103 S CB 1.412 64.607 63.200 -0.008 0.000 1.056 103 S HN 0.623 nan 8.310 nan 0.000 0.481 104 T N 3.156 117.724 114.554 0.023 0.000 2.833 104 T HA -0.094 4.256 4.350 0.000 0.000 0.269 104 T C 1.452 176.156 174.700 0.007 0.000 1.054 104 T CA 1.879 63.989 62.100 0.016 0.000 1.135 104 T CB -0.266 68.609 68.868 0.012 0.000 0.869 104 T HN 0.876 nan 8.240 nan 0.000 0.466 105 E N -0.097 120.103 120.200 0.001 0.000 2.290 105 E HA 0.237 4.587 4.350 0.000 0.000 0.197 105 E C 0.482 177.075 176.600 -0.012 0.000 0.948 105 E CA 0.052 56.449 56.400 -0.005 0.000 0.895 105 E CB 0.205 29.902 29.700 -0.005 0.000 0.865 105 E HN 0.359 nan 8.360 nan 0.000 0.486 106 I N 1.524 122.083 120.570 -0.019 0.000 2.603 106 I HA 0.275 4.445 4.170 0.000 0.000 0.300 106 I C -0.140 175.949 176.117 -0.046 0.000 1.017 106 I CA -1.166 60.114 61.300 -0.033 0.000 1.098 106 I CB 2.093 40.069 38.000 -0.040 0.000 1.279 106 I HN -0.081 nan 8.210 nan 0.000 0.437 107 K N 4.041 124.407 120.400 -0.058 0.000 2.295 107 K HA 0.183 4.503 4.320 0.000 0.000 0.270 107 K C 0.722 177.245 176.600 -0.128 0.000 1.011 107 K CA -0.363 55.879 56.287 -0.076 0.000 0.953 107 K CB 0.985 33.443 32.500 -0.070 0.000 0.956 107 K HN 0.473 nan 8.250 nan 0.000 0.477 108 K N 0.470 120.779 120.400 -0.152 0.000 2.044 108 K HA -0.193 4.127 4.320 0.000 0.000 0.210 108 K C 2.037 178.457 176.600 -0.300 0.000 1.049 108 K CA 2.402 58.546 56.287 -0.239 0.000 0.927 108 K CB -0.211 32.142 32.500 -0.245 0.000 0.713 108 K HN 0.762 nan 8.250 nan 0.000 0.443 109 T N -1.147 113.203 114.554 -0.340 0.000 2.995 109 T HA -0.099 4.251 4.350 0.000 0.000 0.269 109 T C 1.803 176.223 174.700 -0.468 0.000 1.091 109 T CA 1.154 62.872 62.100 -0.637 0.000 1.128 109 T CB 0.034 68.481 68.868 -0.701 0.000 0.891 109 T HN 0.140 nan 8.240 nan 0.000 0.492 110 E N 1.349 121.404 120.200 -0.242 0.000 2.152 110 E HA -0.034 4.316 4.350 0.000 0.000 0.192 110 E C 2.013 178.545 176.600 -0.113 0.000 0.983 110 E CA 0.783 57.102 56.400 -0.134 0.000 0.818 110 E CB -0.682 28.966 29.700 -0.086 0.000 0.758 110 E HN 0.393 nan 8.360 nan 0.000 0.467 111 V N 0.757 120.584 119.914 -0.144 0.000 2.358 111 V HA -0.231 3.889 4.120 0.000 0.000 0.246 111 V C 2.436 178.462 176.094 -0.114 0.000 1.047 111 V CA 1.655 63.879 62.300 -0.127 0.000 1.035 111 V CB -0.491 31.236 31.823 -0.160 0.000 0.658 111 V HN 0.301 nan 8.190 nan 0.000 0.452 112 L N -1.120 120.014 121.223 -0.149 0.000 2.027 112 L HA -0.211 4.129 4.340 0.000 0.000 0.206 112 L C 2.525 179.530 176.870 0.226 0.000 1.074 112 L CA 1.898 56.723 54.840 -0.026 0.000 0.745 112 L CB -0.585 41.431 42.059 -0.073 0.000 0.898 112 L HN 0.368 nan 8.230 nan 0.000 0.433 113 M N 0.416 120.097 119.600 0.136 0.000 2.080 113 M HA -0.232 4.248 4.480 0.000 0.000 0.260 113 M C 2.044 178.447 176.300 0.171 0.000 1.068 113 M CA 1.862 57.309 55.300 0.244 0.000 1.109 113 M CB -0.322 32.356 32.600 0.129 0.000 1.342 113 M HN 0.114 nan 8.290 nan 0.000 0.405 114 E N -0.251 119.985 120.200 0.061 0.000 2.085 114 E HA -0.223 4.127 4.350 0.000 0.000 0.194 114 E C 1.835 178.443 176.600 0.014 0.000 0.994 114 E CA 1.415 57.831 56.400 0.026 0.000 0.801 114 E CB -0.368 29.326 29.700 -0.010 0.000 0.743 114 E HN 0.610 nan 8.360 nan 0.000 0.453 115 N N 0.119 118.807 118.700 -0.020 0.000 2.188 115 N HA -0.097 4.643 4.740 0.000 0.000 0.184 115 N C 1.677 177.113 175.510 -0.124 0.000 1.018 115 N CA 0.828 53.812 53.050 -0.110 0.000 0.858 115 N CB -0.283 38.084 38.487 -0.200 0.000 0.989 115 N HN 0.108 nan 8.380 nan 0.000 0.426 116 F N 1.876 121.808 119.950 -0.030 0.000 2.126 116 F HA -0.104 4.424 4.527 0.000 0.000 0.299 116 F C 2.526 178.304 175.800 -0.037 0.000 1.096 116 F CA 1.134 59.121 58.000 -0.022 0.000 1.255 116 F CB 0.042 39.056 39.000 0.024 0.000 0.997 116 F HN -0.032 nan 8.300 nan 0.000 0.479 117 R N -0.042 120.550 120.500 0.152 0.000 2.092 117 R HA -0.101 4.239 4.340 0.000 0.000 0.231 117 R C 2.169 178.458 176.300 -0.018 0.000 1.119 117 R CA 1.076 57.210 56.100 0.057 0.000 0.970 117 R CB -0.417 29.908 30.300 0.042 0.000 0.864 117 R HN 0.303 nan 8.270 nan 0.000 0.440 118 R N 0.148 120.623 120.500 -0.041 0.000 2.193 118 R HA -0.039 4.301 4.340 0.000 0.000 0.229 118 R C 1.690 177.927 176.300 -0.104 0.000 1.110 118 R CA 1.202 57.247 56.100 -0.091 0.000 0.988 118 R CB -0.023 30.227 30.300 -0.084 0.000 0.871 118 R HN 0.129 nan 8.270 nan 0.000 0.458 119 A N 0.346 123.119 122.820 -0.079 0.000 2.345 119 A HA 0.241 4.561 4.320 0.000 0.000 0.225 119 A C 0.453 178.025 177.584 -0.021 0.000 1.243 119 A CA -0.095 51.899 52.037 -0.071 0.000 0.875 119 A CB 0.325 19.256 19.000 -0.114 0.000 0.929 119 A HN 0.064 nan 8.150 nan 0.000 0.502 120 I N 0.454 121.013 120.570 -0.019 0.000 2.410 120 I HA 0.444 4.614 4.170 0.000 0.000 0.286 120 I C 0.593 176.686 176.117 -0.041 0.000 1.009 120 I CA -0.616 60.679 61.300 -0.008 0.000 1.111 120 I CB 1.848 39.859 38.000 0.019 0.000 1.262 120 I HN 0.172 nan 8.210 nan 0.000 0.443 121 G N 5.734 114.515 108.800 -0.032 0.000 2.451 121 G HA2 0.640 4.600 3.960 0.000 0.000 0.303 121 G HA3 0.640 4.600 3.960 0.000 0.000 0.303 121 G C -1.382 173.507 174.900 -0.018 0.000 1.166 121 G CA -0.377 44.699 45.100 -0.039 0.000 0.884 121 G HN 0.389 nan 8.290 nan 0.000 0.514 122 L N 0.465 121.681 121.223 -0.011 0.000 2.381 122 L HA 0.568 4.908 4.340 0.000 0.000 0.274 122 L C -0.109 176.778 176.870 0.028 0.000 0.988 122 L CA -0.719 54.128 54.840 0.012 0.000 0.824 122 L CB 1.766 43.832 42.059 0.012 0.000 1.263 122 L HN 0.523 nan 8.230 nan 0.000 0.410 123 R N 6.304 126.824 120.500 0.033 0.000 2.215 123 R HA 0.615 4.955 4.340 0.000 0.000 0.336 123 R C -1.130 175.201 176.300 0.052 0.000 0.996 123 R CA -0.428 55.695 56.100 0.038 0.000 0.847 123 R CB 0.843 31.160 30.300 0.028 0.000 1.127 123 R HN 0.559 nan 8.270 nan 0.000 0.465 124 I N 2.513 123.121 120.570 0.063 0.000 2.404 124 I HA 0.280 4.450 4.170 0.000 0.000 0.293 124 I C -0.007 176.142 176.117 0.054 0.000 0.992 124 I CA -0.869 60.481 61.300 0.083 0.000 1.149 124 I CB 1.895 39.971 38.000 0.127 0.000 1.315 124 I HN 0.246 nan 8.210 nan 0.000 0.446 125 K N 6.132 126.552 120.400 0.034 0.000 2.284 125 K HA 0.319 4.639 4.320 0.000 0.000 0.287 125 K C -0.699 175.903 176.600 0.002 0.000 1.081 125 K CA -0.234 56.060 56.287 0.010 0.000 0.910 125 K CB 0.534 33.030 32.500 -0.007 0.000 1.088 125 K HN 0.533 nan 8.250 nan 0.000 0.478 126 E N 2.041 122.247 120.200 0.011 0.000 2.129 126 E HA 0.112 4.462 4.350 0.000 0.000 0.268 126 E C -0.859 175.742 176.600 0.001 0.000 0.900 126 E CA -0.524 55.881 56.400 0.008 0.000 0.755 126 E CB 1.636 31.350 29.700 0.022 0.000 1.117 126 E HN 0.304 nan 8.360 nan 0.000 0.410 127 T N 4.816 119.365 114.554 -0.008 0.000 2.739 127 T HA 0.144 4.494 4.350 0.000 0.000 0.298 127 T C 0.111 174.809 174.700 -0.003 0.000 0.929 127 T CA -0.432 61.663 62.100 -0.007 0.000 1.014 127 T CB 0.144 69.003 68.868 -0.014 0.000 0.914 127 T HN 0.086 nan 8.240 nan 0.000 0.509 232 K N 1.539 121.937 120.400 -0.003 0.000 2.262 232 K HA 0.125 4.445 4.320 0.000 0.000 0.288 232 K C -0.957 175.644 176.600 0.001 0.000 1.090 232 K CA -0.042 56.243 56.287 -0.003 0.000 0.918 232 K CB 0.378 32.874 32.500 -0.007 0.000 1.139 232 K HN 0.443 nan 8.250 nan 0.000 0.462 233 E N 3.342 123.545 120.200 0.004 0.000 2.285 233 E HA 0.380 4.730 4.350 0.000 0.000 0.254 233 E C -0.184 176.423 176.600 0.012 0.000 1.011 233 E CA -1.068 55.336 56.400 0.008 0.000 0.873 233 E CB 1.409 31.114 29.700 0.009 0.000 1.229 233 E HN 0.542 nan 8.360 nan 0.000 0.422 234 I N -0.372 120.207 120.570 0.016 0.000 2.411 234 I HA 0.489 4.659 4.170 0.000 0.000 0.284 234 I C -0.695 175.439 176.117 0.028 0.000 1.012 234 I CA -0.726 60.587 61.300 0.022 0.000 1.119 234 I CB 0.983 38.994 38.000 0.019 0.000 1.261 234 I HN 0.448 nan 8.210 nan 0.000 0.448 235 I N 6.125 126.717 120.570 0.037 0.000 2.342 235 I HA 0.276 4.446 4.170 0.000 0.000 0.291 235 I C -0.270 175.878 176.117 0.052 0.000 1.010 235 I CA -0.160 61.167 61.300 0.044 0.000 1.308 235 I CB 1.060 39.090 38.000 0.049 0.000 1.400 235 I HN 0.716 nan 8.210 nan 0.000 0.488 236 Q N 6.518 126.351 119.800 0.054 0.000 2.290 236 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 236 Q C -1.316 174.740 176.000 0.093 0.000 0.941 236 Q CA -0.625 55.213 55.803 0.057 0.000 0.912 236 Q CB 1.561 30.327 28.738 0.047 0.000 1.244 236 Q HN 0.702 nan 8.270 nan 0.000 0.441 237 D N -0.458 119.994 120.400 0.088 0.000 2.732 237 D HA 0.588 5.228 4.640 0.000 0.000 0.292 237 D C -0.719 175.530 176.300 -0.085 0.000 1.135 237 D CA -0.883 53.204 54.000 0.145 0.000 1.071 237 D CB 0.911 41.867 40.800 0.260 0.000 1.457 237 D HN 0.284 nan 8.370 nan 0.000 0.547 238 V N -2.761 116.904 119.914 -0.416 0.000 3.093 238 V HA 0.579 4.699 4.120 0.000 0.000 0.320 238 V C 1.387 177.358 176.094 -0.205 0.000 1.093 238 V CA 0.033 62.101 62.300 -0.387 0.000 1.016 238 V CB 1.072 32.547 31.823 -0.581 0.000 1.096 238 V HN 0.939 nan 8.190 nan 0.000 0.452 239 T N -0.373 114.113 114.554 -0.115 0.000 2.867 239 T HA -0.127 4.223 4.350 0.000 0.000 0.268 239 T C 1.684 176.368 174.700 -0.025 0.000 1.057 239 T CA 1.800 63.870 62.100 -0.049 0.000 1.136 239 T CB -0.456 68.396 68.868 -0.026 0.000 0.874 239 T HN 0.611 nan 8.240 nan 0.000 0.466 240 L N 0.411 121.610 121.223 -0.040 0.000 2.275 240 L HA 0.027 4.367 4.340 0.000 0.000 0.215 240 L C 2.478 179.415 176.870 0.111 0.000 1.119 240 L CA 1.318 56.170 54.840 0.020 0.000 0.790 240 L CB -0.486 41.584 42.059 0.019 0.000 0.919 240 L HN 0.248 nan 8.230 nan 0.000 0.443 241 H N -0.345 118.723 119.070 -0.003 0.000 2.293 241 H HA -0.151 4.406 4.556 0.000 0.000 0.300 241 H C 1.910 177.233 175.328 -0.007 0.000 1.082 241 H CA 1.641 57.688 56.048 -0.003 0.000 1.308 241 H CB -0.465 29.297 29.762 0.001 0.000 1.375 241 H HN 0.316 nan 8.280 nan 0.000 0.495 242 D N 0.386 120.862 120.400 0.127 0.000 2.158 242 D HA -0.136 4.504 4.640 0.000 0.000 0.197 242 D C 2.467 178.784 176.300 0.028 0.000 0.995 242 D CA 0.654 54.683 54.000 0.048 0.000 0.846 242 D CB -0.219 40.585 40.800 0.006 0.000 0.941 242 D HN 0.272 nan 8.370 nan 0.000 0.456 243 L N 0.664 121.907 121.223 0.032 0.000 1.973 243 L HA -0.168 4.172 4.340 0.000 0.000 0.208 243 L C 1.579 178.462 176.870 0.022 0.000 1.073 243 L CA 1.132 55.984 54.840 0.020 0.000 0.746 243 L CB -0.346 41.724 42.059 0.019 0.000 0.891 243 L HN -0.138 nan 8.230 nan 0.000 0.433 244 D N -0.767 119.654 120.400 0.035 0.000 2.390 244 D HA -0.077 4.563 4.640 0.000 0.000 0.235 244 D C 1.615 177.922 176.300 0.011 0.000 1.040 244 D CA 0.449 54.463 54.000 0.023 0.000 0.923 244 D CB 0.227 41.044 40.800 0.029 0.000 0.886 244 D HN 0.110 nan 8.370 nan 0.000 0.532 245 V N -0.470 119.452 119.914 0.014 0.000 3.013 245 V HA 0.297 4.417 4.120 0.000 0.000 0.238 245 V C 1.033 177.128 176.094 0.002 0.000 1.161 245 V CA 0.650 62.952 62.300 0.004 0.000 1.170 245 V CB 0.321 32.147 31.823 0.006 0.000 0.917 245 V HN 0.190 nan 8.190 nan 0.000 0.478 278 E N 0.512 120.699 120.200 -0.021 0.000 2.122 278 E HA 0.160 4.510 4.350 0.000 0.000 0.190 278 E C 2.400 178.974 176.600 -0.043 0.000 0.977 278 E CA 0.496 56.880 56.400 -0.026 0.000 0.820 278 E CB 0.160 29.847 29.700 -0.021 0.000 0.770 278 E HN 0.303 nan 8.360 nan 0.000 0.462 279 I N 1.946 122.488 120.570 -0.046 0.000 2.264 279 I HA -0.271 3.899 4.170 0.000 0.000 0.248 279 I C 1.671 177.741 176.117 -0.078 0.000 1.111 279 I CA 1.475 62.734 61.300 -0.069 0.000 1.382 279 I CB -1.133 36.836 38.000 -0.051 0.000 1.060 279 I HN 0.156 nan 8.210 nan 0.000 0.418 280 N N 0.754 119.424 118.700 -0.051 0.000 2.223 280 N HA -0.191 4.549 4.740 0.000 0.000 0.185 280 N C 1.667 177.150 175.510 -0.045 0.000 1.016 280 N CA 1.046 54.069 53.050 -0.045 0.000 0.863 280 N CB -0.002 38.468 38.487 -0.029 0.000 0.983 280 N HN 0.401 nan 8.380 nan 0.000 0.429 281 K N 0.021 120.396 120.400 -0.043 0.000 2.217 281 K HA 0.007 4.327 4.320 0.000 0.000 0.202 281 K C 1.708 178.283 176.600 -0.041 0.000 1.051 281 K CA 0.610 56.879 56.287 -0.029 0.000 0.952 281 K CB 0.200 32.689 32.500 -0.019 0.000 0.736 281 K HN 0.027 nan 8.250 nan 0.000 0.453 282 V N 0.697 120.550 119.914 -0.103 0.000 2.407 282 V HA -0.170 3.950 4.120 0.000 0.000 0.245 282 V C 2.177 178.097 176.094 -0.289 0.000 1.041 282 V CA 1.211 63.382 62.300 -0.216 0.000 1.040 282 V CB -0.130 31.484 31.823 -0.348 0.000 0.671 282 V HN 0.037 nan 8.190 nan 0.000 0.455 283 V N 0.860 120.645 119.914 -0.214 0.000 2.295 283 V HA -0.253 3.867 4.120 0.000 0.000 0.246 283 V C 2.422 178.514 176.094 -0.003 0.000 1.049 283 V CA 2.412 64.634 62.300 -0.130 0.000 1.024 283 V CB -0.945 30.826 31.823 -0.086 0.000 0.648 283 V HN 0.622 nan 8.190 nan 0.000 0.447 284 N N 0.663 119.361 118.700 -0.003 0.000 2.104 284 N HA -0.232 4.508 4.740 0.000 0.000 0.190 284 N C 1.846 177.395 175.510 0.065 0.000 1.024 284 N CA 1.929 54.994 53.050 0.026 0.000 0.853 284 N CB -0.302 38.191 38.487 0.010 0.000 1.008 284 N HN 0.485 nan 8.380 nan 0.000 0.424 285 K N -1.447 119.005 120.400 0.086 0.000 2.148 285 K HA -0.126 4.194 4.320 0.000 0.000 0.204 285 K C 1.370 178.114 176.600 0.239 0.000 1.050 285 K CA 0.920 57.291 56.287 0.140 0.000 0.942 285 K CB -0.140 32.448 32.500 0.146 0.000 0.724 285 K HN 0.194 nan 8.250 nan 0.000 0.446 286 Y N 0.782 121.083 120.300 0.002 0.000 2.314 286 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 286 Y C 1.876 177.777 175.900 0.002 0.000 1.129 286 Y CA 0.447 58.549 58.100 0.003 0.000 1.201 286 Y CB -0.134 38.329 38.460 0.005 0.000 0.999 286 Y HN 0.008 nan 8.280 nan 0.000 0.541 287 I N -0.252 120.415 120.570 0.162 0.000 2.252 287 I HA -0.275 3.895 4.170 0.000 0.000 0.245 287 I C 1.662 177.811 176.117 0.053 0.000 1.102 287 I CA 1.472 62.824 61.300 0.085 0.000 1.385 287 I CB -0.257 37.779 38.000 0.059 0.000 1.064 287 I HN 0.070 nan 8.210 nan 0.000 0.414 288 D N 0.379 120.811 120.400 0.053 0.000 2.264 288 D HA -0.131 4.509 4.640 0.000 0.000 0.208 288 D C 1.986 178.296 176.300 0.018 0.000 0.966 288 D CA 0.809 54.828 54.000 0.031 0.000 0.864 288 D CB -0.158 40.661 40.800 0.032 0.000 0.933 288 D HN 0.401 nan 8.370 nan 0.000 0.499 289 Q N -0.454 119.354 119.800 0.014 0.000 2.425 289 Q HA 0.147 4.487 4.340 0.000 0.000 0.204 289 Q C 1.453 177.437 176.000 -0.025 0.000 0.933 289 Q CA 0.616 56.407 55.803 -0.019 0.000 0.939 289 Q CB 0.635 29.336 28.738 -0.061 0.000 1.044 289 Q HN 0.320 nan 8.270 nan 0.000 0.513 290 G N 2.047 110.842 108.800 -0.007 0.000 2.162 290 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 290 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 290 G C 0.821 175.713 174.900 -0.014 0.000 0.976 290 G CA 0.629 45.725 45.100 -0.007 0.000 0.655 290 G HN 0.540 nan 8.290 nan 0.000 0.533 291 I N -2.449 118.102 120.570 -0.031 0.000 3.728 291 I HA 0.714 4.884 4.170 0.000 0.000 0.307 291 I C 0.951 177.081 176.117 0.022 0.000 1.276 291 I CA 0.512 61.784 61.300 -0.047 0.000 1.285 291 I CB 0.279 38.178 38.000 -0.169 0.000 1.038 291 I HN 0.528 nan 8.210 nan 0.000 0.445 292 A N 1.187 124.046 122.820 0.065 0.000 2.479 292 A HA 0.815 5.135 4.320 0.000 0.000 0.296 292 A C -0.991 176.630 177.584 0.061 0.000 1.121 292 A CA -0.472 51.623 52.037 0.097 0.000 0.743 292 A CB 1.757 20.862 19.000 0.176 0.000 1.323 292 A HN 0.332 nan 8.150 nan 0.000 0.415 293 E N 0.478 120.708 120.200 0.051 0.000 2.343 293 E HA 0.442 4.793 4.350 0.000 0.000 0.288 293 E C -2.002 174.613 176.600 0.026 0.000 0.907 293 E CA -0.579 55.840 56.400 0.032 0.000 0.792 293 E CB 1.227 30.942 29.700 0.025 0.000 1.275 293 E HN 0.537 nan 8.360 nan 0.000 0.402 294 L N 4.257 125.492 121.223 0.020 0.000 2.397 294 L HA 0.412 4.752 4.340 0.000 0.000 0.271 294 L C -0.848 176.028 176.870 0.010 0.000 1.148 294 L CA -0.130 54.718 54.840 0.013 0.000 0.825 294 L CB 1.604 43.668 42.059 0.009 0.000 1.117 294 L HN 0.511 nan 8.230 nan 0.000 0.456 295 V N 5.399 125.317 119.914 0.007 0.000 2.380 295 V HA 0.294 4.414 4.120 0.000 0.000 0.268 295 V C -2.287 173.811 176.094 0.007 0.000 1.008 295 V CA -1.483 60.821 62.300 0.007 0.000 0.823 295 V CB 1.042 32.869 31.823 0.006 0.000 1.053 295 V HN 0.686 nan 8.190 nan 0.000 0.446 296 P HA 0.232 nan 4.420 nan 0.000 0.265 296 P C 0.552 177.862 177.300 0.017 0.000 1.193 296 P CA 0.802 63.913 63.100 0.018 0.000 0.765 296 P CB 1.110 32.822 31.700 0.020 0.000 0.823 297 G N 1.460 110.271 108.800 0.018 0.000 3.099 297 G HA2 0.565 4.525 3.960 0.000 0.000 0.151 297 G HA3 0.565 4.525 3.960 0.000 0.000 0.151 297 G C -1.137 173.778 174.900 0.025 0.000 1.265 297 G CA -0.482 44.632 45.100 0.023 0.000 0.981 297 G HN 0.371 nan 8.290 nan 0.000 0.601 298 V N 0.392 120.329 119.914 0.039 0.000 2.588 298 V HA 0.518 4.638 4.120 0.000 0.000 0.304 298 V C -1.144 174.889 176.094 -0.102 0.000 1.042 298 V CA -0.586 61.735 62.300 0.035 0.000 0.877 298 V CB 1.590 33.533 31.823 0.201 0.000 0.996 298 V HN 0.552 nan 8.190 nan 0.000 0.425 299 L N 5.411 126.532 121.223 -0.170 0.000 2.298 299 L HA 0.628 4.968 4.340 0.000 0.000 0.284 299 L C -1.072 175.665 176.870 -0.222 0.000 1.013 299 L CA -0.213 54.445 54.840 -0.303 0.000 0.824 299 L CB 1.035 42.822 42.059 -0.453 0.000 1.221 299 L HN 0.570 nan 8.230 nan 0.000 0.418 300 F N 6.159 125.861 119.950 -0.414 0.000 2.385 300 F HA 0.595 5.122 4.527 0.000 0.000 0.360 300 F C -0.717 174.944 175.800 -0.232 0.000 1.122 300 F CA -0.647 57.192 58.000 -0.268 0.000 1.090 300 F CB 1.180 40.063 39.000 -0.195 0.000 1.150 300 F HN 0.192 nan 8.300 nan 0.000 0.472 301 V N 6.209 125.746 119.914 -0.628 0.000 2.293 301 V HA 0.192 4.312 4.120 0.000 0.000 0.275 301 V C -0.159 175.566 176.094 -0.615 0.000 1.021 301 V CA -0.772 61.240 62.300 -0.481 0.000 0.815 301 V CB 0.710 32.424 31.823 -0.182 0.000 1.025 301 V HN 0.646 nan 8.190 nan 0.000 0.448 302 D N 3.008 122.990 120.400 -0.698 0.000 2.358 302 D HA 0.185 4.825 4.640 0.000 0.000 0.244 302 D C 0.657 176.850 176.300 -0.178 0.000 1.163 302 D CA 0.008 53.740 54.000 -0.445 0.000 0.945 302 D CB 0.704 41.376 40.800 -0.214 0.000 1.152 302 D HN 0.691 nan 8.370 nan 0.000 0.451 303 E N -0.062 120.097 120.200 -0.068 0.000 2.210 303 E HA -0.198 4.152 4.350 0.000 0.000 0.201 303 E C 0.783 177.256 176.600 -0.211 0.000 1.339 303 E CA -0.043 56.287 56.400 -0.117 0.000 0.699 303 E CB -1.122 28.466 29.700 -0.187 0.000 1.126 303 E HN 0.273 nan 8.360 nan 0.000 0.355 304 V N 1.292 121.197 119.914 -0.016 0.000 2.594 304 V HA -0.275 3.845 4.120 0.000 0.000 0.253 304 V C 2.341 178.479 176.094 0.074 0.000 1.069 304 V CA 2.418 64.743 62.300 0.041 0.000 1.082 304 V CB -0.429 31.439 31.823 0.076 0.000 0.680 304 V HN 0.719 nan 8.190 nan 0.000 0.469 305 H N -1.777 117.364 119.070 0.118 0.000 2.518 305 H HA -0.081 4.475 4.556 0.000 0.000 0.289 305 H C 1.912 177.314 175.328 0.122 0.000 1.051 305 H CA 1.319 57.449 56.048 0.136 0.000 1.280 305 H CB -0.471 29.351 29.762 0.100 0.000 1.380 305 H HN 0.374 nan 8.280 nan 0.000 0.566 306 M N 1.159 120.548 119.600 -0.352 0.000 2.492 306 M HA 0.138 4.618 4.480 0.000 0.000 0.262 306 M C 0.905 177.246 176.300 0.067 0.000 1.090 306 M CA 0.170 55.407 55.300 -0.104 0.000 1.110 306 M CB -0.385 32.132 32.600 -0.138 0.000 1.407 306 M HN 0.152 nan 8.290 nan 0.000 0.470 307 L N 1.719 122.884 121.223 -0.097 0.000 2.439 307 L HA 0.045 4.385 4.340 0.000 0.000 0.269 307 L C 0.447 177.209 176.870 -0.180 0.000 1.179 307 L CA -0.410 54.250 54.840 -0.301 0.000 0.828 307 L CB 0.263 41.858 42.059 -0.772 0.000 1.106 307 L HN 0.209 nan 8.230 nan 0.000 0.467 308 D N 1.519 121.844 120.400 -0.124 0.000 2.494 308 D HA 0.203 4.843 4.640 0.000 0.000 0.259 308 D C 1.070 177.406 176.300 0.059 0.000 1.109 308 D CA -0.727 53.309 54.000 0.061 0.000 1.040 308 D CB 1.047 41.938 40.800 0.152 0.000 1.175 308 D HN 0.157 nan 8.370 nan 0.000 0.584 309 I N -0.046 120.644 120.570 0.201 0.000 2.194 309 I HA -0.239 3.931 4.170 0.000 0.000 0.246 309 I C 2.173 178.393 176.117 0.172 0.000 1.093 309 I CA 1.573 63.022 61.300 0.249 0.000 1.355 309 I CB -0.888 37.209 38.000 0.160 0.000 1.046 309 I HN 0.700 nan 8.210 nan 0.000 0.413 310 E N 0.153 120.410 120.200 0.096 0.000 2.118 310 E HA -0.235 4.115 4.350 0.000 0.000 0.195 310 E C 2.457 179.095 176.600 0.064 0.000 0.992 310 E CA 1.871 58.315 56.400 0.073 0.000 0.804 310 E CB 0.064 29.787 29.700 0.039 0.000 0.741 310 E HN 0.497 nan 8.360 nan 0.000 0.458 311 C N 0.007 119.280 119.300 -0.044 0.000 2.453 311 C HA -0.062 4.398 4.460 0.000 0.000 0.277 311 C C 2.308 177.307 174.990 0.015 0.000 1.262 311 C CA 0.273 59.223 59.018 -0.114 0.000 1.718 311 C CB -1.220 26.310 27.740 -0.350 0.000 2.031 311 C HN 0.459 nan 8.230 nan 0.000 0.480 312 F N 2.211 122.240 119.950 0.132 0.000 2.126 312 F HA -0.168 4.360 4.527 0.000 0.000 0.299 312 F C 2.774 178.687 175.800 0.189 0.000 1.096 312 F CA 1.996 60.087 58.000 0.151 0.000 1.255 312 F CB -1.596 37.455 39.000 0.085 0.000 0.997 312 F HN 0.309 nan 8.300 nan 0.000 0.479 313 T N -2.662 112.088 114.554 0.326 0.000 2.821 313 T HA -0.278 4.072 4.350 0.000 0.000 0.267 313 T C 1.892 176.728 174.700 0.226 0.000 1.046 313 T CA 1.293 63.528 62.100 0.224 0.000 1.139 313 T CB -1.289 67.655 68.868 0.126 0.000 0.871 313 T HN 0.369 nan 8.240 nan 0.000 0.454 314 Y N 1.925 122.297 120.300 0.119 0.000 2.165 314 Y HA 0.015 4.565 4.550 0.000 0.000 0.286 314 Y C 2.132 178.107 175.900 0.126 0.000 1.155 314 Y CA 1.186 59.338 58.100 0.087 0.000 1.164 314 Y CB -0.413 38.080 38.460 0.055 0.000 0.978 314 Y HN 0.142 nan 8.280 nan 0.000 0.513 315 L N -0.973 120.465 121.223 0.359 0.000 2.141 315 L HA -0.239 4.101 4.340 0.000 0.000 0.209 315 L C 2.605 179.615 176.870 0.234 0.000 1.094 315 L CA 1.271 56.332 54.840 0.369 0.000 0.763 315 L CB -0.732 41.616 42.059 0.482 0.000 0.908 315 L HN 0.374 nan 8.230 nan 0.000 0.437 316 H N 0.714 119.881 119.070 0.161 0.000 2.293 316 H HA -0.137 4.420 4.556 0.000 0.000 0.300 316 H C 2.438 177.765 175.328 -0.001 0.000 1.082 316 H CA 1.757 57.866 56.048 0.102 0.000 1.308 316 H CB 0.194 30.015 29.762 0.097 0.000 1.375 316 H HN 0.212 nan 8.280 nan 0.000 0.495 317 R N -0.060 120.494 120.500 0.089 0.000 2.083 317 R HA -0.124 4.216 4.340 0.000 0.000 0.237 317 R C 2.537 178.727 176.300 -0.182 0.000 1.137 317 R CA 1.240 57.302 56.100 -0.062 0.000 0.951 317 R CB -0.290 29.914 30.300 -0.160 0.000 0.851 317 R HN 0.294 nan 8.270 nan 0.000 0.434 318 A N 1.283 123.911 122.820 -0.321 0.000 1.930 318 A HA -0.142 4.178 4.320 0.000 0.000 0.217 318 A C 2.122 179.565 177.584 -0.234 0.000 1.175 318 A CA 1.400 53.160 52.037 -0.461 0.000 0.627 318 A CB -0.411 18.026 19.000 -0.938 0.000 0.815 318 A HN 0.354 nan 8.150 nan 0.000 0.443 319 L N -1.994 119.182 121.223 -0.078 0.000 2.313 319 L HA 0.118 4.458 4.340 0.000 0.000 0.214 319 L C 1.545 178.386 176.870 -0.049 0.000 1.119 319 L CA 1.935 56.766 54.840 -0.015 0.000 0.809 319 L CB -0.814 41.255 42.059 0.016 0.000 0.933 319 L HN 0.323 nan 8.230 nan 0.000 0.449 320 E N 0.527 120.687 120.200 -0.066 0.000 2.409 320 E HA -0.054 4.296 4.350 0.000 0.000 0.198 320 E C 0.943 177.514 176.600 -0.049 0.000 1.024 320 E CA 0.452 56.825 56.400 -0.044 0.000 0.861 320 E CB -0.038 29.654 29.700 -0.014 0.000 0.788 320 E HN 0.568 nan 8.360 nan 0.000 0.521 321 S N 0.110 115.765 115.700 -0.075 0.000 2.579 321 S HA 0.015 4.485 4.470 0.000 0.000 0.275 321 S C 1.375 175.949 174.600 -0.043 0.000 1.345 321 S CA -0.056 58.101 58.200 -0.072 0.000 1.031 321 S CB 1.081 64.213 63.200 -0.113 0.000 0.892 321 S HN 0.198 nan 8.310 nan 0.000 0.529 322 S N 3.554 119.233 115.700 -0.034 0.000 2.395 322 S HA -0.098 4.372 4.470 0.000 0.000 0.225 322 S C 1.511 176.102 174.600 -0.014 0.000 1.027 322 S CA 1.040 59.228 58.200 -0.020 0.000 0.965 322 S CB -0.713 62.477 63.200 -0.016 0.000 0.812 322 S HN 0.909 nan 8.310 nan 0.000 0.482 323 I N -0.077 120.482 120.570 -0.018 0.000 3.875 323 I HA 0.566 4.736 4.170 0.000 0.000 0.329 323 I C 0.659 176.777 176.117 0.002 0.000 1.295 323 I CA -0.886 60.410 61.300 -0.008 0.000 1.129 323 I CB -0.381 37.612 38.000 -0.011 0.000 1.008 323 I HN 0.190 nan 8.210 nan 0.000 0.413 324 A N 2.807 125.626 122.820 -0.000 0.000 2.366 324 A HA 0.574 4.894 4.320 0.000 0.000 0.249 324 A C -2.153 175.478 177.584 0.079 0.000 1.084 324 A CA -1.025 51.036 52.037 0.040 0.000 0.794 324 A CB -0.579 18.428 19.000 0.011 0.000 1.034 324 A HN 0.271 nan 8.150 nan 0.000 0.491 325 P HA 0.122 nan 4.420 nan 0.000 0.272 325 P C -0.194 177.144 177.300 0.062 0.000 1.230 325 P CA -0.198 62.950 63.100 0.081 0.000 0.788 325 P CB 0.577 32.315 31.700 0.062 0.000 0.949 326 I N 1.564 122.144 120.570 0.017 0.000 2.496 326 I HA 0.056 4.226 4.170 0.000 0.000 0.285 326 I C -0.494 175.582 176.117 -0.069 0.000 1.080 326 I CA -0.386 60.908 61.300 -0.009 0.000 1.404 326 I CB 0.831 38.828 38.000 -0.004 0.000 1.403 326 I HN -0.011 nan 8.210 nan 0.000 0.539 327 V N 8.832 128.669 119.914 -0.129 0.000 2.407 327 V HA 0.350 4.470 4.120 0.000 0.000 0.278 327 V C 0.235 176.106 176.094 -0.372 0.000 1.037 327 V CA -0.380 61.726 62.300 -0.322 0.000 0.900 327 V CB 1.297 32.857 31.823 -0.438 0.000 0.983 327 V HN 0.471 nan 8.190 nan 0.000 0.459 328 I N 5.300 125.669 120.570 -0.334 0.000 2.410 328 I HA 0.441 4.611 4.170 0.000 0.000 0.286 328 I C -0.685 175.269 176.117 -0.273 0.000 1.009 328 I CA -0.229 60.974 61.300 -0.162 0.000 1.111 328 I CB 1.348 39.428 38.000 0.133 0.000 1.262 328 I HN 0.386 nan 8.210 nan 0.000 0.443 329 F N 4.287 124.228 119.950 -0.015 0.000 2.370 329 F HA 0.721 5.248 4.527 0.000 0.000 0.324 329 F C 0.702 176.434 175.800 -0.113 0.000 1.116 329 F CA -0.448 57.482 58.000 -0.116 0.000 1.123 329 F CB 1.167 40.146 39.000 -0.035 0.000 1.238 329 F HN 0.413 nan 8.300 nan 0.000 0.536 330 A N 1.095 123.913 122.820 -0.003 0.000 2.449 330 A HA 0.717 5.037 4.320 0.000 0.000 0.302 330 A C -0.946 176.672 177.584 0.057 0.000 1.048 330 A CA -0.553 51.506 52.037 0.038 0.000 0.708 330 A CB 1.785 20.819 19.000 0.057 0.000 1.274 330 A HN 0.646 nan 8.150 nan 0.000 0.410 331 S N 0.306 116.044 115.700 0.063 0.000 2.546 331 S HA 0.510 4.980 4.470 0.000 0.000 0.272 331 S C -0.484 174.175 174.600 0.098 0.000 1.140 331 S CA -0.259 58.001 58.200 0.101 0.000 0.920 331 S CB 1.002 64.230 63.200 0.047 0.000 1.083 331 S HN 1.112 nan 8.310 nan 0.000 0.476 332 N N 2.549 121.323 118.700 0.123 0.000 2.204 332 N HA 0.216 4.956 4.740 0.000 0.000 0.219 332 N C -0.000 175.549 175.510 0.064 0.000 1.151 332 N CA -0.507 52.598 53.050 0.091 0.000 0.867 332 N CB 0.244 38.785 38.487 0.090 0.000 1.043 332 N HN 0.525 nan 8.380 nan 0.000 0.516 333 R N -1.072 119.475 120.500 0.079 0.000 2.856 333 R HA 0.731 5.071 4.340 0.000 0.000 0.258 333 R C 0.409 176.764 176.300 0.092 0.000 1.066 333 R CA -0.657 55.459 56.100 0.026 0.000 1.045 333 R CB 0.334 30.566 30.300 -0.113 0.000 1.178 333 R HN 0.006 nan 8.270 nan 0.000 0.499 334 G N 0.568 109.356 108.800 -0.021 0.000 3.311 334 G HA2 0.009 3.969 3.960 0.000 0.000 0.169 334 G HA3 0.009 3.969 3.960 0.000 0.000 0.169 334 G C -0.233 174.546 174.900 -0.202 0.000 1.852 334 G CA -0.408 44.625 45.100 -0.112 0.000 1.010 334 G HN 0.454 nan 8.290 nan 0.000 0.530 335 N N -0.570 118.035 118.700 -0.159 0.000 2.513 335 N HA 0.384 5.124 4.740 0.000 0.000 0.268 335 N C -0.642 174.816 175.510 -0.086 0.000 1.180 335 N CA 0.092 53.061 53.050 -0.135 0.000 0.948 335 N CB 0.743 39.170 38.487 -0.099 0.000 1.083 335 N HN 0.411 nan 8.380 nan 0.000 0.455 336 C N 0.653 119.916 119.300 -0.063 0.000 2.898 336 C HA 0.386 4.846 4.460 0.000 0.000 0.304 336 C C 0.089 175.077 174.990 -0.004 0.000 1.237 336 C CA -1.077 57.927 59.018 -0.023 0.000 1.529 336 C CB 1.343 29.089 27.740 0.011 0.000 2.021 336 C HN 0.402 nan 8.230 nan 0.000 0.474 337 V N 2.834 122.753 119.914 0.008 0.000 2.617 337 V HA 0.009 4.129 4.120 0.000 0.000 0.304 337 V C 0.449 176.573 176.094 0.051 0.000 1.040 337 V CA 0.586 62.898 62.300 0.020 0.000 1.149 337 V CB 0.089 31.924 31.823 0.020 0.000 0.914 337 V HN 0.620 nan 8.190 nan 0.000 0.487 338 I N 6.517 127.115 120.570 0.048 0.000 2.598 338 I HA 0.134 4.304 4.170 0.000 0.000 0.284 338 I C 1.057 177.242 176.117 0.114 0.000 1.140 338 I CA 0.042 61.397 61.300 0.092 0.000 1.420 338 I CB 0.115 38.149 38.000 0.057 0.000 1.387 338 I HN 0.573 nan 8.210 nan 0.000 0.553 339 R N 4.749 125.346 120.500 0.161 0.000 2.537 339 R HA 0.233 4.573 4.340 0.000 0.000 0.280 339 R C 1.169 177.541 176.300 0.121 0.000 1.058 339 R CA 0.697 56.871 56.100 0.124 0.000 1.057 339 R CB 0.354 30.732 30.300 0.130 0.000 0.973 339 R HN 1.038 nan 8.270 nan 0.000 0.438 340 G N 0.954 109.800 108.800 0.078 0.000 2.299 340 G HA2 -0.380 3.580 3.960 0.000 0.000 0.237 340 G HA3 -0.380 3.580 3.960 0.000 0.000 0.237 340 G C 0.970 175.902 174.900 0.054 0.000 1.027 340 G CA 0.618 45.759 45.100 0.069 0.000 0.619 340 G HN 0.666 nan 8.290 nan 0.000 0.513 341 T N -2.281 112.306 114.554 0.056 0.000 3.044 341 T HA 0.390 4.740 4.350 0.000 0.000 0.255 341 T C 1.390 176.105 174.700 0.025 0.000 1.073 341 T CA 1.544 63.667 62.100 0.038 0.000 1.125 341 T CB 0.019 68.908 68.868 0.036 0.000 0.908 341 T HN 0.931 nan 8.240 nan 0.000 0.480 342 E N 0.792 121.007 120.200 0.025 0.000 4.924 342 E HA -0.272 4.078 4.350 0.000 0.000 0.229 342 E C 0.515 177.121 176.600 0.010 0.000 0.912 342 E CA 1.636 58.045 56.400 0.015 0.000 1.857 342 E CB -1.589 28.117 29.700 0.010 0.000 1.787 342 E HN 0.793 nan 8.360 nan 0.000 0.427 343 D N -0.329 120.076 120.400 0.009 0.000 2.502 343 D HA 0.111 4.752 4.640 0.000 0.000 0.232 343 D C 0.407 176.707 176.300 0.000 0.000 1.137 343 D CA -0.145 53.857 54.000 0.003 0.000 0.827 343 D CB 0.224 41.025 40.800 0.001 0.000 1.141 343 D HN 0.092 nan 8.370 nan 0.000 0.517 344 I N 2.413 122.985 120.570 0.003 0.000 2.322 344 I HA 0.209 4.379 4.170 0.000 0.000 0.292 344 I C 0.012 176.123 176.117 -0.009 0.000 1.060 344 I CA 0.090 61.387 61.300 -0.005 0.000 1.309 344 I CB 0.613 38.610 38.000 -0.004 0.000 1.415 344 I HN -0.199 nan 8.210 nan 0.000 0.492 345 T N 5.146 119.689 114.554 -0.018 0.000 2.882 345 T HA 0.410 4.760 4.350 0.000 0.000 0.287 345 T C 0.214 174.888 174.700 -0.044 0.000 0.992 345 T CA -0.294 61.789 62.100 -0.028 0.000 1.076 345 T CB 1.455 70.305 68.868 -0.030 0.000 0.961 345 T HN 0.668 nan 8.240 nan 0.000 0.490 346 S N 2.541 118.206 115.700 -0.059 0.000 2.547 346 S HA 0.532 5.002 4.470 0.000 0.000 0.270 346 S C -3.038 171.491 174.600 -0.119 0.000 1.150 346 S CA -1.497 56.653 58.200 -0.083 0.000 0.850 346 S CB 1.355 64.502 63.200 -0.088 0.000 1.118 346 S HN 0.273 nan 8.310 nan 0.000 0.461 347 P HA 0.179 nan 4.420 nan 0.000 0.261 347 P C -0.314 176.805 177.300 -0.301 0.000 1.183 347 P CA 0.888 63.777 63.100 -0.351 0.000 0.761 347 P CB -0.144 31.354 31.700 -0.337 0.000 0.785 348 H N 1.854 120.909 119.070 -0.026 0.000 3.211 348 H HA -0.205 4.351 4.556 0.000 0.000 0.240 348 H C 1.216 176.558 175.328 0.023 0.000 1.148 348 H CA 1.286 57.332 56.048 -0.003 0.000 1.160 348 H CB -2.174 27.581 29.762 -0.012 0.000 1.232 348 H HN 0.846 nan 8.280 nan 0.000 0.321 349 G N 0.333 109.165 108.800 0.053 0.000 2.203 349 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 349 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 349 G C 0.253 175.142 174.900 -0.020 0.000 1.012 349 G CA 0.566 45.706 45.100 0.067 0.000 0.749 349 G HN 0.565 nan 8.290 nan 0.000 0.512 350 I N 1.235 121.701 120.570 -0.174 0.000 2.392 350 I HA 0.346 4.516 4.170 0.000 0.000 0.295 350 I C -1.891 173.953 176.117 -0.454 0.000 0.985 350 I CA -2.773 58.190 61.300 -0.562 0.000 1.221 350 I CB 1.887 39.615 38.000 -0.453 0.000 1.366 350 I HN -0.152 nan 8.210 nan 0.000 0.467 351 P HA 0.013 nan 4.420 nan 0.000 0.269 351 P C 0.528 177.714 177.300 -0.191 0.000 1.215 351 P CA -0.375 62.551 63.100 -0.291 0.000 0.780 351 P CB 0.858 32.410 31.700 -0.248 0.000 0.898 352 L N 2.805 123.962 121.223 -0.109 0.000 2.042 352 L HA -0.189 4.151 4.340 0.000 0.000 0.210 352 L C 1.868 178.721 176.870 -0.029 0.000 1.076 352 L CA 2.162 56.965 54.840 -0.062 0.000 0.749 352 L CB -1.305 40.728 42.059 -0.043 0.000 0.893 352 L HN 0.477 nan 8.230 nan 0.000 0.432 353 D N -0.950 119.436 120.400 -0.024 0.000 2.263 353 D HA -0.235 4.405 4.640 0.000 0.000 0.208 353 D C 2.004 178.394 176.300 0.150 0.000 0.971 353 D CA 1.384 55.400 54.000 0.027 0.000 0.867 353 D CB -0.148 40.625 40.800 -0.045 0.000 0.929 353 D HN 0.414 nan 8.370 nan 0.000 0.492 354 L N 0.066 121.348 121.223 0.099 0.000 2.253 354 L HA 0.204 4.544 4.340 0.000 0.000 0.205 354 L C 2.338 179.222 176.870 0.023 0.000 1.078 354 L CA 0.645 55.557 54.840 0.121 0.000 0.805 354 L CB -0.530 41.565 42.059 0.060 0.000 0.963 354 L HN -0.055 nan 8.230 nan 0.000 0.459 355 L N -0.254 120.948 121.223 -0.035 0.000 2.131 355 L HA -0.218 4.122 4.340 0.000 0.000 0.210 355 L C 1.990 178.873 176.870 0.021 0.000 1.092 355 L CA 1.113 55.943 54.840 -0.017 0.000 0.759 355 L CB -0.671 41.372 42.059 -0.028 0.000 0.903 355 L HN 0.287 nan 8.230 nan 0.000 0.435 356 D N 0.046 120.462 120.400 0.026 0.000 2.228 356 D HA -0.162 4.478 4.640 0.000 0.000 0.203 356 D C 1.756 178.081 176.300 0.042 0.000 0.988 356 D CA 1.065 55.087 54.000 0.035 0.000 0.864 356 D CB -0.010 40.815 40.800 0.041 0.000 0.928 356 D HN 0.217 nan 8.370 nan 0.000 0.469 357 R N -0.112 120.417 120.500 0.048 0.000 2.432 357 R HA 0.222 4.562 4.340 0.000 0.000 0.260 357 R C -0.161 176.171 176.300 0.052 0.000 0.935 357 R CA -0.207 55.916 56.100 0.038 0.000 1.080 357 R CB 0.447 30.753 30.300 0.010 0.000 1.155 357 R HN -0.004 nan 8.270 nan 0.000 0.531 358 V N 2.791 122.746 119.914 0.069 0.000 2.394 358 V HA 0.350 4.470 4.120 0.000 0.000 0.282 358 V C 0.443 176.583 176.094 0.076 0.000 1.031 358 V CA -0.425 61.936 62.300 0.101 0.000 0.881 358 V CB 1.766 33.663 31.823 0.124 0.000 0.982 358 V HN 0.093 nan 8.190 nan 0.000 0.451 359 M N 6.378 126.021 119.600 0.072 0.000 2.108 359 M HA 0.497 4.977 4.480 0.000 0.000 0.354 359 M C -0.697 175.639 176.300 0.060 0.000 1.229 359 M CA 0.012 55.346 55.300 0.056 0.000 1.081 359 M CB 0.805 33.431 32.600 0.044 0.000 1.606 359 M HN 0.404 nan 8.290 nan 0.000 0.467 360 I N 5.003 125.603 120.570 0.051 0.000 2.321 360 I HA 0.439 4.609 4.170 0.000 0.000 0.291 360 I C -0.376 175.763 176.117 0.037 0.000 0.998 360 I CA -0.444 60.882 61.300 0.043 0.000 1.227 360 I CB 1.001 39.029 38.000 0.048 0.000 1.368 360 I HN 0.627 nan 8.210 nan 0.000 0.466 361 I N 6.171 126.761 120.570 0.034 0.000 2.433 361 I HA 0.431 4.601 4.170 0.000 0.000 0.292 361 I C 0.055 176.188 176.117 0.026 0.000 1.001 361 I CA -0.760 60.559 61.300 0.031 0.000 1.119 361 I CB 1.880 39.901 38.000 0.036 0.000 1.289 361 I HN 0.536 nan 8.210 nan 0.000 0.438 362 R N 4.152 124.666 120.500 0.024 0.000 2.265 362 R HA 0.424 4.764 4.340 0.000 0.000 0.319 362 R C -0.537 175.768 176.300 0.008 0.000 1.006 362 R CA -0.304 55.807 56.100 0.019 0.000 0.880 362 R CB 1.277 31.588 30.300 0.019 0.000 1.077 362 R HN 0.793 nan 8.270 nan 0.000 0.454 363 T N 1.916 116.472 114.554 0.003 0.000 2.867 363 T HA 0.535 4.885 4.350 0.000 0.000 0.282 363 T C 0.292 174.951 174.700 -0.068 0.000 1.000 363 T CA -0.787 61.297 62.100 -0.026 0.000 1.042 363 T CB 1.526 70.392 68.868 -0.003 0.000 0.973 363 T HN 0.460 nan 8.240 nan 0.000 0.465 364 M N 1.919 121.434 119.600 -0.141 0.000 2.761 364 M HA 0.489 4.969 4.480 0.000 0.000 0.305 364 M C -0.477 175.614 176.300 -0.350 0.000 1.235 364 M CA -1.142 54.056 55.300 -0.170 0.000 0.850 364 M CB 1.907 34.438 32.600 -0.114 0.000 1.744 364 M HN 0.460 nan 8.290 nan 0.000 0.480 365 L N 0.934 122.007 121.223 -0.250 0.000 2.461 365 L HA 0.197 4.537 4.340 0.000 0.000 0.272 365 L C -0.979 175.711 176.870 -0.300 0.000 1.197 365 L CA -0.035 54.646 54.840 -0.265 0.000 0.836 365 L CB 0.058 42.068 42.059 -0.082 0.000 1.105 365 L HN 0.485 nan 8.230 nan 0.000 0.477 366 Y N -0.246 120.075 120.300 0.036 0.000 2.320 366 Y HA 0.227 4.777 4.550 0.000 0.000 0.324 366 Y C 1.088 177.005 175.900 0.028 0.000 1.190 366 Y CA -0.837 57.282 58.100 0.031 0.000 1.215 366 Y CB 1.201 39.680 38.460 0.032 0.000 1.221 366 Y HN 0.582 nan 8.280 nan 0.000 0.486 367 T N -0.517 114.157 114.554 0.201 0.000 2.813 367 T HA 0.095 4.445 4.350 0.000 0.000 0.297 367 T C -1.962 172.804 174.700 0.110 0.000 1.036 367 T CA -1.566 60.607 62.100 0.120 0.000 1.044 367 T CB 0.960 69.881 68.868 0.089 0.000 0.993 367 T HN 0.363 nan 8.240 nan 0.000 0.535 368 P HA -0.174 nan 4.420 nan 0.000 0.216 368 P C 1.852 179.176 177.300 0.041 0.000 1.157 368 P CA 1.417 64.552 63.100 0.057 0.000 0.880 368 P CB 0.002 31.730 31.700 0.047 0.000 0.791 369 Q N -0.436 119.387 119.800 0.038 0.000 2.030 369 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 369 Q C 2.214 178.219 176.000 0.008 0.000 0.986 369 Q CA 1.585 57.401 55.803 0.022 0.000 0.843 369 Q CB -0.559 28.194 28.738 0.024 0.000 0.904 369 Q HN 0.427 nan 8.270 nan 0.000 0.420 370 E N 0.182 120.397 120.200 0.024 0.000 2.118 370 E HA -0.176 4.174 4.350 0.000 0.000 0.195 370 E C 1.985 178.520 176.600 -0.109 0.000 0.992 370 E CA 1.034 57.422 56.400 -0.019 0.000 0.804 370 E CB -0.023 29.720 29.700 0.072 0.000 0.741 370 E HN 0.334 nan 8.360 nan 0.000 0.458 371 M N 0.232 119.802 119.600 -0.050 0.000 2.156 371 M HA -0.133 4.347 4.480 0.000 0.000 0.264 371 M C 2.010 178.269 176.300 -0.068 0.000 1.067 371 M CA 1.287 56.542 55.300 -0.075 0.000 1.131 371 M CB -0.007 32.604 32.600 0.019 0.000 1.368 371 M HN -0.055 nan 8.290 nan 0.000 0.416 372 K N -0.023 120.356 120.400 -0.036 0.000 2.063 372 K HA -0.220 4.100 4.320 0.000 0.000 0.208 372 K C 1.960 178.524 176.600 -0.060 0.000 1.048 372 K CA 1.468 57.733 56.287 -0.037 0.000 0.928 372 K CB -0.233 32.258 32.500 -0.015 0.000 0.713 372 K HN 0.413 nan 8.250 nan 0.000 0.442 373 Q N 0.430 120.192 119.800 -0.064 0.000 2.096 373 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 373 Q C 2.126 178.061 176.000 -0.110 0.000 0.982 373 Q CA 1.403 57.161 55.803 -0.075 0.000 0.850 373 Q CB -0.091 28.607 28.738 -0.066 0.000 0.901 373 Q HN 0.363 nan 8.270 nan 0.000 0.422 374 I N -0.083 120.396 120.570 -0.151 0.000 2.286 374 I HA -0.244 3.926 4.170 0.000 0.000 0.245 374 I C 2.024 178.026 176.117 -0.192 0.000 1.104 374 I CA 0.802 61.988 61.300 -0.191 0.000 1.397 374 I CB -0.098 37.749 38.000 -0.255 0.000 1.072 374 I HN 0.173 nan 8.210 nan 0.000 0.417 375 I N 0.711 121.192 120.570 -0.148 0.000 2.286 375 I HA -0.296 3.874 4.170 0.000 0.000 0.248 375 I C 2.541 178.581 176.117 -0.128 0.000 1.115 375 I CA 1.144 62.364 61.300 -0.133 0.000 1.392 375 I CB -0.287 37.655 38.000 -0.096 0.000 1.065 375 I HN 0.149 nan 8.210 nan 0.000 0.418 376 K N 1.790 122.125 120.400 -0.108 0.000 2.002 376 K HA -0.110 4.210 4.320 0.000 0.000 0.209 376 K C 1.856 178.389 176.600 -0.112 0.000 1.048 376 K CA 1.724 57.957 56.287 -0.091 0.000 0.930 376 K CB -0.531 31.929 32.500 -0.067 0.000 0.714 376 K HN 0.223 nan 8.250 nan 0.000 0.438 377 I N 0.636 121.122 120.570 -0.140 0.000 2.264 377 I HA -0.311 3.859 4.170 0.000 0.000 0.248 377 I C 2.456 178.427 176.117 -0.243 0.000 1.111 377 I CA 1.121 62.319 61.300 -0.171 0.000 1.382 377 I CB -0.195 37.692 38.000 -0.187 0.000 1.060 377 I HN 0.157 nan 8.210 nan 0.000 0.418 378 R N 0.634 120.957 120.500 -0.296 0.000 2.075 378 R HA -0.092 4.248 4.340 0.000 0.000 0.232 378 R C 2.374 178.575 176.300 -0.166 0.000 1.126 378 R CA 1.552 57.483 56.100 -0.282 0.000 0.963 378 R CB -0.701 29.442 30.300 -0.263 0.000 0.858 378 R HN 0.384 nan 8.270 nan 0.000 0.435 379 A N 1.266 124.006 122.820 -0.134 0.000 1.858 379 A HA -0.226 4.094 4.320 0.000 0.000 0.216 379 A C 2.171 179.708 177.584 -0.079 0.000 1.190 379 A CA 1.433 53.413 52.037 -0.096 0.000 0.617 379 A CB -0.539 18.413 19.000 -0.080 0.000 0.827 379 A HN 0.373 nan 8.150 nan 0.000 0.443 380 Q N -0.891 118.862 119.800 -0.078 0.000 2.061 380 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 380 Q C 2.210 178.179 176.000 -0.051 0.000 0.984 380 Q CA 2.081 57.849 55.803 -0.057 0.000 0.846 380 Q CB -0.544 28.162 28.738 -0.053 0.000 0.902 380 Q HN 0.702 nan 8.270 nan 0.000 0.421 381 T N 1.079 115.595 114.554 -0.062 0.000 2.759 381 T HA -0.157 4.193 4.350 0.000 0.000 0.269 381 T C 1.166 175.844 174.700 -0.038 0.000 1.042 381 T CA 1.374 63.450 62.100 -0.040 0.000 1.140 381 T CB -0.125 68.718 68.868 -0.043 0.000 0.864 381 T HN 0.346 nan 8.240 nan 0.000 0.455 382 E N 0.138 120.306 120.200 -0.054 0.000 2.479 382 E HA 0.304 4.654 4.350 0.000 0.000 0.193 382 E C 1.216 177.790 176.600 -0.043 0.000 1.049 382 E CA -0.040 56.331 56.400 -0.048 0.000 0.870 382 E CB 0.140 29.803 29.700 -0.062 0.000 0.944 382 E HN 0.491 nan 8.360 nan 0.000 0.492 383 G N 2.009 110.785 108.800 -0.040 0.000 2.221 383 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 383 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 383 G C 0.048 174.925 174.900 -0.038 0.000 1.041 383 G CA 0.026 45.105 45.100 -0.035 0.000 0.807 383 G HN 0.253 nan 8.290 nan 0.000 0.502 384 I N 1.210 121.752 120.570 -0.046 0.000 2.328 384 I HA 0.220 4.390 4.170 0.000 0.000 0.287 384 I C -0.115 175.977 176.117 -0.042 0.000 1.012 384 I CA -1.030 60.241 61.300 -0.048 0.000 1.195 384 I CB 0.887 38.851 38.000 -0.059 0.000 1.350 384 I HN 0.032 nan 8.210 nan 0.000 0.464 385 N N 7.910 126.590 118.700 -0.034 0.000 2.513 385 N HA 0.406 5.146 4.740 0.000 0.000 0.268 385 N C -0.638 174.860 175.510 -0.020 0.000 1.180 385 N CA 0.054 53.090 53.050 -0.024 0.000 0.948 385 N CB 2.194 40.671 38.487 -0.016 0.000 1.083 385 N HN 0.569 nan 8.380 nan 0.000 0.455 386 I N -0.150 120.412 120.570 -0.014 0.000 2.769 386 I HA 0.250 4.420 4.170 0.000 0.000 0.298 386 I C -0.046 176.073 176.117 0.004 0.000 1.128 386 I CA -0.614 60.685 61.300 -0.003 0.000 1.031 386 I CB 1.771 39.761 38.000 -0.016 0.000 1.235 386 I HN 0.579 nan 8.210 nan 0.000 0.423 387 S N 4.857 120.568 115.700 0.019 0.000 2.669 387 S HA 0.346 4.816 4.470 0.000 0.000 0.270 387 S C 0.655 175.263 174.600 0.013 0.000 1.225 387 S CA -0.491 57.718 58.200 0.017 0.000 0.991 387 S CB 1.594 64.808 63.200 0.024 0.000 0.987 387 S HN 0.703 nan 8.310 nan 0.000 0.552 388 E N 0.798 121.004 120.200 0.010 0.000 2.107 388 E HA -0.093 4.257 4.350 0.000 0.000 0.191 388 E C 1.798 178.410 176.600 0.019 0.000 0.982 388 E CA 0.953 57.359 56.400 0.010 0.000 0.809 388 E CB -0.325 29.379 29.700 0.006 0.000 0.756 388 E HN 0.867 nan 8.360 nan 0.000 0.459 389 E N 0.415 120.628 120.200 0.022 0.000 2.110 389 E HA -0.156 4.194 4.350 0.000 0.000 0.193 389 E C 1.906 178.541 176.600 0.059 0.000 0.988 389 E CA 0.968 57.386 56.400 0.030 0.000 0.804 389 E CB 0.061 29.772 29.700 0.018 0.000 0.745 389 E HN 0.185 nan 8.360 nan 0.000 0.458 390 A N 0.703 123.555 122.820 0.054 0.000 1.872 390 A HA -0.143 4.177 4.320 0.000 0.000 0.214 390 A C 2.086 179.697 177.584 0.045 0.000 1.187 390 A CA 0.945 53.022 52.037 0.067 0.000 0.614 390 A CB -0.651 18.380 19.000 0.050 0.000 0.826 390 A HN 0.314 nan 8.150 nan 0.000 0.442 391 L N 0.845 122.080 121.223 0.021 0.000 2.081 391 L HA -0.225 4.115 4.340 0.000 0.000 0.212 391 L C 2.071 178.954 176.870 0.020 0.000 1.080 391 L CA 2.355 57.196 54.840 0.003 0.000 0.754 391 L CB -0.759 41.296 42.059 -0.006 0.000 0.893 391 L HN 0.523 nan 8.230 nan 0.000 0.433 392 N N -1.444 117.283 118.700 0.044 0.000 2.106 392 N HA -0.266 4.474 4.740 0.000 0.000 0.188 392 N C 2.029 177.607 175.510 0.113 0.000 1.029 392 N CA 1.360 54.446 53.050 0.059 0.000 0.848 392 N CB -0.151 38.366 38.487 0.049 0.000 1.007 392 N HN 0.552 nan 8.380 nan 0.000 0.423 393 H N 1.532 120.606 119.070 0.005 0.000 2.353 393 H HA 0.026 4.582 4.556 -0.000 0.000 0.300 393 H C 2.284 177.622 175.328 0.017 0.000 1.090 393 H CA 1.206 57.260 56.048 0.010 0.000 1.327 393 H CB -0.564 29.202 29.762 0.007 0.000 1.383 393 H HN 0.165 nan 8.280 nan 0.000 0.508 394 L N -0.494 120.699 121.223 -0.051 0.000 2.012 394 L HA -0.139 4.201 4.340 0.000 0.000 0.210 394 L C 2.793 179.652 176.870 -0.018 0.000 1.073 394 L CA 1.372 56.148 54.840 -0.106 0.000 0.748 394 L CB -0.973 41.031 42.059 -0.092 0.000 0.891 394 L HN 0.490 nan 8.230 nan 0.000 0.431 395 G N -0.575 108.235 108.800 0.016 0.000 2.476 395 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 395 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 395 G C 1.365 176.304 174.900 0.065 0.000 1.164 395 G CA 0.770 45.891 45.100 0.035 0.000 0.768 395 G HN 0.425 nan 8.290 nan 0.000 0.560 396 E N 0.054 120.311 120.200 0.095 0.000 2.070 396 E HA -0.142 4.208 4.350 0.000 0.000 0.197 396 E C 2.534 179.203 176.600 0.114 0.000 1.004 396 E CA 1.030 57.500 56.400 0.116 0.000 0.805 396 E CB -0.212 29.590 29.700 0.169 0.000 0.744 396 E HN 0.537 nan 8.360 nan 0.000 0.451 397 I N 0.647 121.285 120.570 0.113 0.000 2.226 397 I HA -0.164 4.006 4.170 0.000 0.000 0.245 397 I C 2.536 178.726 176.117 0.121 0.000 1.100 397 I CA 1.185 62.551 61.300 0.110 0.000 1.374 397 I CB -0.447 37.594 38.000 0.068 0.000 1.057 397 I HN 0.143 nan 8.210 nan 0.000 0.413 398 G N -0.214 108.648 108.800 0.103 0.000 2.471 398 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 398 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 398 G C 1.640 176.603 174.900 0.106 0.000 1.125 398 G CA 1.106 46.275 45.100 0.115 0.000 0.775 398 G HN 0.275 nan 8.290 nan 0.000 0.548 399 T N 0.449 115.058 114.554 0.091 0.000 2.896 399 T HA 0.003 4.353 4.350 0.000 0.000 0.263 399 T C 2.344 177.084 174.700 0.066 0.000 1.050 399 T CA 0.990 63.138 62.100 0.080 0.000 1.140 399 T CB -0.057 68.854 68.868 0.072 0.000 0.877 399 T HN 0.293 nan 8.240 nan 0.000 0.457 400 K N 0.704 121.144 120.400 0.066 0.000 2.155 400 K HA -0.025 4.295 4.320 0.000 0.000 0.203 400 K C 2.207 178.825 176.600 0.030 0.000 1.052 400 K CA 1.420 57.736 56.287 0.047 0.000 0.948 400 K CB 0.005 32.535 32.500 0.051 0.000 0.728 400 K HN 0.496 nan 8.250 nan 0.000 0.448 401 T N -2.359 112.222 114.554 0.044 0.000 2.435 401 T HA 0.126 4.476 4.350 0.000 0.000 0.177 401 T C 0.778 175.516 174.700 0.064 0.000 0.716 401 T CA 0.158 62.266 62.100 0.012 0.000 1.523 401 T CB 0.446 69.277 68.868 -0.061 0.000 2.878 401 T HN 0.159 nan 8.240 nan 0.000 0.405 402 T N -1.319 113.309 114.554 0.123 0.000 2.812 402 T HA 0.578 4.928 4.350 0.000 0.000 0.294 402 T C 0.636 175.433 174.700 0.161 0.000 1.159 402 T CA -0.409 61.774 62.100 0.138 0.000 1.008 402 T CB 1.393 70.342 68.868 0.135 0.000 1.289 402 T HN 0.368 nan 8.240 nan 0.000 0.514 403 L N 0.681 121.996 121.223 0.153 0.000 2.131 403 L HA 0.204 4.544 4.340 0.000 0.000 0.210 403 L C 2.612 179.534 176.870 0.085 0.000 1.092 403 L CA 1.895 56.807 54.840 0.120 0.000 0.759 403 L CB -1.046 41.103 42.059 0.150 0.000 0.903 403 L HN 0.837 nan 8.230 nan 0.000 0.435 404 R N -1.491 119.076 120.500 0.113 0.000 2.096 404 R HA -0.245 4.095 4.340 0.000 0.000 0.235 404 R C 2.186 178.532 176.300 0.077 0.000 1.127 404 R CA 1.949 58.099 56.100 0.084 0.000 0.968 404 R CB -1.074 29.293 30.300 0.112 0.000 0.861 404 R HN 0.535 nan 8.270 nan 0.000 0.440 405 Y N 0.440 120.750 120.300 0.016 0.000 2.133 405 Y HA -0.070 4.480 4.550 0.000 0.000 0.287 405 Y C 2.293 178.180 175.900 -0.021 0.000 1.134 405 Y CA 2.101 60.203 58.100 0.003 0.000 1.133 405 Y CB -0.584 37.889 38.460 0.020 0.000 0.987 405 Y HN 0.110 nan 8.280 nan 0.000 0.502 406 S N -0.406 115.282 115.700 -0.021 0.000 2.378 406 S HA -0.269 4.201 4.470 0.000 0.000 0.229 406 S C 2.113 176.612 174.600 -0.168 0.000 1.052 406 S CA 1.877 60.014 58.200 -0.106 0.000 1.084 406 S CB -0.967 62.224 63.200 -0.016 0.000 0.950 406 S HN 0.343 nan 8.310 nan 0.000 0.440 407 V N 1.984 121.825 119.914 -0.122 0.000 2.392 407 V HA -0.174 3.946 4.120 0.000 0.000 0.249 407 V C 2.376 178.371 176.094 -0.166 0.000 1.059 407 V CA 1.561 63.782 62.300 -0.132 0.000 1.051 407 V CB -0.567 31.192 31.823 -0.105 0.000 0.658 407 V HN 0.516 nan 8.190 nan 0.000 0.455 408 Q N -0.677 119.001 119.800 -0.204 0.000 2.435 408 Q HA 0.067 4.407 4.340 0.000 0.000 0.207 408 Q C 2.019 177.847 176.000 -0.287 0.000 0.956 408 Q CA 0.761 56.429 55.803 -0.225 0.000 0.917 408 Q CB 0.010 28.622 28.738 -0.209 0.000 0.997 408 Q HN 0.558 nan 8.270 nan 0.000 0.497 409 L N 0.132 121.156 121.223 -0.333 0.000 2.552 409 L HA -0.036 4.304 4.340 0.000 0.000 0.227 409 L C 2.033 178.791 176.870 -0.187 0.000 1.146 409 L CA 0.188 54.855 54.840 -0.290 0.000 0.858 409 L CB -0.255 41.622 42.059 -0.303 0.000 0.969 409 L HN 0.182 nan 8.230 nan 0.000 0.451 410 L N -0.681 120.443 121.223 -0.164 0.000 2.056 410 L HA -0.167 4.173 4.340 0.000 0.000 0.207 410 L C 2.561 179.366 176.870 -0.110 0.000 1.078 410 L CA 1.411 56.177 54.840 -0.123 0.000 0.749 410 L CB -0.623 41.367 42.059 -0.116 0.000 0.901 410 L HN 0.222 nan 8.230 nan 0.000 0.433 411 T N -0.425 114.057 114.554 -0.120 0.000 2.732 411 T HA -0.064 4.286 4.350 0.000 0.000 0.261 411 T C -0.441 174.199 174.700 -0.100 0.000 1.040 411 T CA 1.056 63.094 62.100 -0.104 0.000 1.145 411 T CB -1.003 67.804 68.868 -0.101 0.000 0.866 411 T HN 0.160 nan 8.240 nan 0.000 0.427 412 P HA -0.149 nan 4.420 nan 0.000 0.217 412 P C 1.476 178.745 177.300 -0.052 0.000 1.158 412 P CA 1.590 64.630 63.100 -0.099 0.000 0.887 412 P CB -0.230 31.368 31.700 -0.169 0.000 0.792 413 A N -0.885 121.899 122.820 -0.059 0.000 1.933 413 A HA -0.242 4.078 4.320 0.000 0.000 0.218 413 A C 2.286 179.821 177.584 -0.083 0.000 1.175 413 A CA 2.161 54.181 52.037 -0.028 0.000 0.628 413 A CB -1.676 17.312 19.000 -0.020 0.000 0.814 413 A HN 0.181 nan 8.150 nan 0.000 0.444 414 N N -0.131 118.513 118.700 -0.094 0.000 2.120 414 N HA -0.126 4.614 4.740 0.000 0.000 0.188 414 N C 1.598 177.031 175.510 -0.129 0.000 1.024 414 N CA 1.533 54.514 53.050 -0.116 0.000 0.852 414 N CB -0.410 38.024 38.487 -0.089 0.000 1.003 414 N HN 0.436 nan 8.380 nan 0.000 0.424 415 L N 0.156 121.323 121.223 -0.093 0.000 2.046 415 L HA -0.048 4.292 4.340 0.000 0.000 0.208 415 L C 1.962 178.781 176.870 -0.085 0.000 1.077 415 L CA 1.205 56.001 54.840 -0.074 0.000 0.747 415 L CB -0.283 41.750 42.059 -0.043 0.000 0.896 415 L HN 0.224 nan 8.230 nan 0.000 0.432 416 L N -0.391 120.780 121.223 -0.086 0.000 2.017 416 L HA -0.214 4.126 4.340 0.000 0.000 0.208 416 L C 2.852 179.556 176.870 -0.278 0.000 1.073 416 L CA 1.196 55.987 54.840 -0.082 0.000 0.745 416 L CB -1.105 40.970 42.059 0.027 0.000 0.894 416 L HN 0.415 nan 8.230 nan 0.000 0.432 417 A N 0.443 122.891 122.820 -0.620 0.000 1.873 417 A HA -0.277 4.043 4.320 0.000 0.000 0.218 417 A C 2.326 179.729 177.584 -0.302 0.000 1.193 417 A CA 2.141 53.667 52.037 -0.850 0.000 0.629 417 A CB -0.504 18.113 19.000 -0.638 0.000 0.826 417 A HN 0.325 nan 8.150 nan 0.000 0.447 418 K N -0.936 119.350 120.400 -0.190 0.000 2.152 418 K HA -0.034 4.286 4.320 0.000 0.000 0.206 418 K C 1.807 178.369 176.600 -0.062 0.000 1.048 418 K CA 1.344 57.573 56.287 -0.097 0.000 0.933 418 K CB -0.291 32.164 32.500 -0.075 0.000 0.721 418 K HN 0.565 nan 8.250 nan 0.000 0.447 419 I N 1.305 121.838 120.570 -0.061 0.000 2.315 419 I HA -0.253 3.917 4.170 0.000 0.000 0.248 419 I C 0.672 176.788 176.117 -0.001 0.000 1.117 419 I CA 1.275 62.562 61.300 -0.021 0.000 1.404 419 I CB 0.021 38.017 38.000 -0.007 0.000 1.071 419 I HN 0.215 nan 8.210 nan 0.000 0.419 420 N N 0.620 119.324 118.700 0.006 0.000 2.362 420 N HA 0.117 4.857 4.740 0.000 0.000 0.211 420 N C 0.821 176.352 175.510 0.036 0.000 1.170 420 N CA 0.512 53.593 53.050 0.052 0.000 0.828 420 N CB 0.378 38.956 38.487 0.151 0.000 1.034 420 N HN 0.408 nan 8.380 nan 0.000 0.475 421 G N 1.185 109.987 108.800 0.003 0.000 2.225 421 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 421 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 421 G C -0.155 174.748 174.900 0.004 0.000 1.024 421 G CA 0.425 45.526 45.100 0.001 0.000 0.784 421 G HN 0.316 nan 8.290 nan 0.000 0.507 422 K N -0.321 120.076 120.400 -0.005 0.000 2.182 422 K HA 0.464 4.784 4.320 0.000 0.000 0.262 422 K C 0.009 176.594 176.600 -0.025 0.000 0.957 422 K CA -0.839 55.454 56.287 0.011 0.000 0.842 422 K CB 1.210 33.761 32.500 0.084 0.000 1.099 422 K HN -0.046 nan 8.250 nan 0.000 0.438 423 D N 0.188 120.583 120.400 -0.008 0.000 2.340 423 D HA -0.007 4.633 4.640 0.000 0.000 0.220 423 D C -0.142 176.146 176.300 -0.019 0.000 1.039 423 D CA 0.628 54.617 54.000 -0.019 0.000 0.866 423 D CB 0.569 41.364 40.800 -0.010 0.000 0.913 423 D HN 0.240 nan 8.370 nan 0.000 0.523 424 S N -0.274 115.423 115.700 -0.006 0.000 2.546 424 S HA 0.494 4.964 4.470 0.000 0.000 0.274 424 S C -0.787 173.831 174.600 0.031 0.000 1.121 424 S CA -0.765 57.440 58.200 0.008 0.000 0.887 424 S CB 1.013 64.228 63.200 0.026 0.000 1.094 424 S HN -0.072 nan 8.310 nan 0.000 0.474 425 I N 3.321 123.909 120.570 0.030 0.000 2.471 425 I HA 0.271 4.441 4.170 0.000 0.000 0.286 425 I C 0.512 176.735 176.117 0.177 0.000 1.079 425 I CA 0.218 61.582 61.300 0.106 0.000 1.398 425 I CB 0.719 38.742 38.000 0.039 0.000 1.403 425 I HN 0.656 nan 8.210 nan 0.000 0.530 426 E N 4.538 124.941 120.200 0.339 0.000 2.299 426 E HA 0.252 4.602 4.350 0.000 0.000 0.260 426 E C 0.398 177.022 176.600 0.039 0.000 0.944 426 E CA -0.871 55.597 56.400 0.113 0.000 0.815 426 E CB 1.696 31.408 29.700 0.020 0.000 1.252 426 E HN 0.380 nan 8.360 nan 0.000 0.418 427 K N 1.317 121.722 120.400 0.008 0.000 2.152 427 K HA -0.223 4.097 4.320 0.000 0.000 0.206 427 K C 1.546 178.154 176.600 0.013 0.000 1.048 427 K CA 1.942 58.254 56.287 0.042 0.000 0.933 427 K CB 0.088 32.607 32.500 0.032 0.000 0.721 427 K HN 0.582 nan 8.250 nan 0.000 0.447 428 E N -1.065 119.061 120.200 -0.122 0.000 2.106 428 E HA -0.213 4.138 4.350 0.000 0.000 0.192 428 E C 1.524 178.044 176.600 -0.135 0.000 0.984 428 E CA 1.391 57.695 56.400 -0.160 0.000 0.806 428 E CB -0.449 29.108 29.700 -0.238 0.000 0.750 428 E HN 0.552 nan 8.360 nan 0.000 0.458 429 H N 0.478 119.568 119.070 0.034 0.000 2.389 429 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 429 H C 2.191 177.533 175.328 0.022 0.000 1.081 429 H CA 1.287 57.349 56.048 0.024 0.000 1.345 429 H CB 0.161 29.929 29.762 0.010 0.000 1.393 429 H HN -0.007 nan 8.280 nan 0.000 0.520 430 V N 0.986 120.969 119.914 0.116 0.000 2.358 430 V HA -0.211 3.909 4.120 0.000 0.000 0.246 430 V C 2.023 178.147 176.094 0.050 0.000 1.047 430 V CA 1.821 64.135 62.300 0.024 0.000 1.035 430 V CB -0.335 31.460 31.823 -0.046 0.000 0.658 430 V HN 0.468 nan 8.190 nan 0.000 0.452 431 E N 0.278 120.575 120.200 0.161 0.000 2.077 431 E HA -0.251 4.099 4.350 0.000 0.000 0.193 431 E C 2.280 178.944 176.600 0.108 0.000 0.989 431 E CA 1.586 58.108 56.400 0.204 0.000 0.800 431 E CB -0.087 29.687 29.700 0.125 0.000 0.746 431 E HN 0.869 nan 8.360 nan 0.000 0.452 432 E N 0.611 120.858 120.200 0.077 0.000 2.112 432 E HA -0.159 4.191 4.350 0.000 0.000 0.190 432 E C 2.129 178.773 176.600 0.073 0.000 0.979 432 E CA 0.628 57.064 56.400 0.060 0.000 0.814 432 E CB -0.251 29.483 29.700 0.057 0.000 0.762 432 E HN 0.128 nan 8.360 nan 0.000 0.460 433 I N 1.992 122.626 120.570 0.105 0.000 2.286 433 I HA -0.221 3.949 4.170 0.000 0.000 0.248 433 I C 2.191 178.405 176.117 0.161 0.000 1.115 433 I CA 1.149 62.549 61.300 0.167 0.000 1.392 433 I CB -0.122 37.957 38.000 0.132 0.000 1.065 433 I HN 0.014 nan 8.210 nan 0.000 0.418 434 S N -0.214 115.536 115.700 0.083 0.000 2.419 434 S HA -0.245 4.225 4.470 0.000 0.000 0.235 434 S C 1.969 176.563 174.600 -0.009 0.000 1.019 434 S CA 1.518 59.758 58.200 0.066 0.000 0.982 434 S CB -0.373 62.867 63.200 0.066 0.000 0.789 434 S HN 0.600 nan 8.310 nan 0.000 0.490 435 E N 0.681 120.873 120.200 -0.013 0.000 2.230 435 E HA 0.005 4.355 4.350 0.000 0.000 0.192 435 E C 1.734 178.260 176.600 -0.122 0.000 0.987 435 E CA 0.459 56.812 56.400 -0.078 0.000 0.841 435 E CB -0.007 29.677 29.700 -0.026 0.000 0.783 435 E HN 0.449 nan 8.360 nan 0.000 0.481 436 L N -0.147 121.010 121.223 -0.110 0.000 2.270 436 L HA 0.142 4.482 4.340 0.000 0.000 0.210 436 L C 0.324 176.891 176.870 -0.506 0.000 1.104 436 L CA 0.337 54.987 54.840 -0.316 0.000 0.804 436 L CB 0.141 41.951 42.059 -0.415 0.000 0.937 436 L HN -0.007 nan 8.230 nan 0.000 0.450 437 F N -2.610 117.366 119.950 0.043 0.000 2.593 437 F HA 0.501 5.028 4.527 -0.000 0.000 0.320 437 F C -0.540 175.305 175.800 0.074 0.000 1.060 437 F CA -0.925 57.164 58.000 0.148 0.000 0.940 437 F CB 1.408 40.491 39.000 0.138 0.000 1.268 437 F HN -0.351 nan 8.300 nan 0.000 0.475 438 Y N 0.300 120.800 120.300 0.333 0.000 2.524 438 Y HA 0.278 4.828 4.550 0.000 0.000 0.344 438 Y C -0.184 175.765 175.900 0.083 0.000 1.012 438 Y CA -1.334 56.863 58.100 0.162 0.000 1.068 438 Y CB 1.341 39.848 38.460 0.079 0.000 1.249 438 Y HN 0.520 nan 8.280 nan 0.000 0.468 439 D N 0.812 121.133 120.400 -0.133 0.000 2.283 439 D HA 0.246 4.886 4.640 0.000 0.000 0.248 439 D C 0.685 176.938 176.300 -0.078 0.000 1.072 439 D CA -0.076 53.662 54.000 -0.437 0.000 0.929 439 D CB 2.055 42.322 40.800 -0.889 0.000 1.182 439 D HN 0.675 nan 8.370 nan 0.000 0.433 440 A N 2.527 125.324 122.820 -0.038 0.000 1.940 440 A HA -0.242 4.078 4.320 0.000 0.000 0.219 440 A C 2.098 179.684 177.584 0.003 0.000 1.176 440 A CA 1.410 53.456 52.037 0.016 0.000 0.631 440 A CB -0.512 18.506 19.000 0.030 0.000 0.814 440 A HN 0.688 nan 8.150 nan 0.000 0.446 441 K N -0.381 120.007 120.400 -0.020 0.000 2.057 441 K HA -0.070 4.250 4.320 0.000 0.000 0.206 441 K C 2.427 179.031 176.600 0.006 0.000 1.050 441 K CA 1.404 57.685 56.287 -0.009 0.000 0.935 441 K CB -0.212 32.276 32.500 -0.019 0.000 0.715 441 K HN 0.431 nan 8.250 nan 0.000 0.439 442 S N 0.944 116.656 115.700 0.020 0.000 2.353 442 S HA -0.156 4.314 4.470 0.000 0.000 0.222 442 S C 2.160 176.799 174.600 0.065 0.000 1.035 442 S CA 1.872 60.122 58.200 0.084 0.000 1.025 442 S CB -0.276 63.040 63.200 0.193 0.000 0.902 442 S HN 0.477 nan 8.310 nan 0.000 0.440 443 S N 2.112 117.836 115.700 0.040 0.000 2.399 443 S HA 0.025 4.495 4.470 0.000 0.000 0.231 443 S C 1.989 176.556 174.600 -0.056 0.000 1.022 443 S CA 0.930 59.082 58.200 -0.080 0.000 0.983 443 S CB -0.536 62.614 63.200 -0.082 0.000 0.803 443 S HN 0.498 nan 8.310 nan 0.000 0.480 444 A N 1.992 124.801 122.820 -0.018 0.000 1.898 444 A HA 0.020 4.340 4.320 0.000 0.000 0.216 444 A C 2.265 179.841 177.584 -0.014 0.000 1.181 444 A CA 1.533 53.562 52.037 -0.014 0.000 0.620 444 A CB -0.662 18.336 19.000 -0.002 0.000 0.819 444 A HN 0.547 nan 8.150 nan 0.000 0.442 445 K N -0.471 119.925 120.400 -0.006 0.000 2.026 445 K HA -0.098 4.222 4.320 0.000 0.000 0.208 445 K C 1.801 178.395 176.600 -0.010 0.000 1.048 445 K CA 1.563 57.849 56.287 -0.002 0.000 0.929 445 K CB -0.332 32.174 32.500 0.010 0.000 0.713 445 K HN 0.519 nan 8.250 nan 0.000 0.439 446 I N 0.927 121.485 120.570 -0.021 0.000 2.163 446 I HA -0.326 3.844 4.170 0.000 0.000 0.243 446 I C 2.139 178.232 176.117 -0.041 0.000 1.085 446 I CA 1.320 62.598 61.300 -0.037 0.000 1.347 446 I CB -0.148 37.801 38.000 -0.084 0.000 1.044 446 I HN 0.165 nan 8.210 nan 0.000 0.408 447 L N -0.016 121.178 121.223 -0.048 0.000 2.217 447 L HA -0.103 4.237 4.340 0.000 0.000 0.211 447 L C 2.757 179.613 176.870 -0.024 0.000 1.107 447 L CA 0.819 55.635 54.840 -0.039 0.000 0.783 447 L CB -0.553 41.480 42.059 -0.043 0.000 0.919 447 L HN 0.234 nan 8.230 nan 0.000 0.442 448 A N -0.133 122.676 122.820 -0.018 0.000 1.917 448 A HA -0.192 4.128 4.320 0.000 0.000 0.219 448 A C 0.896 178.474 177.584 -0.010 0.000 1.182 448 A CA 1.444 53.474 52.037 -0.011 0.000 0.633 448 A CB -0.616 18.380 19.000 -0.008 0.000 0.819 448 A HN 0.339 nan 8.150 nan 0.000 0.448 449 D N 0.000 120.393 120.400 -0.011 0.000 6.856 449 D HA 0.000 4.640 4.640 0.000 0.000 0.175 449 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 449 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 449 D HN 0.000 nan 8.370 nan 0.000 0.683