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 1y8t_1_C DATA FIRST_RESID 6 DATA SEQUENCE GSVEQVAAKV VPSVVXLETD XXXXXEEGSG IILSAEGLIL TNNHVIAAAA DATA SEQUENCE KPXXXXXPPK TTVTFSDGRT APFTVVGADP TSDIAVVRVQ GVSGLTPISL DATA SEQUENCE GSSSDLRVGQ PVLAIGSPLG LEGTVTTGIV SALNRPVSTX XXXXXQNTVL DATA SEQUENCE DAIQTDAAIN PGNSGGALVN XNAQLVGVNS AIATLXXXXX XXXSGSIGLG DATA SEQUENCE FAIPVDQAKR IADELISTGK ASHASLGVQV TNXXXXLGAK IVEVXXXGAA DATA SEQUENCE XXXXVPKGVV VTKVDXRPIN SADALVAAVR SKAPGAXXAX XXXXXXXXXX DATA SEQUENCE XXXXXLGKA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.001 0.000 0.946 6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 7 S N -0.240 115.461 115.700 0.001 0.000 2.614 7 S HA 0.422 4.892 4.470 -0.000 0.000 0.265 7 S C 1.470 176.071 174.600 0.000 0.000 1.303 7 S CA 0.039 58.239 58.200 0.000 0.000 1.000 7 S CB 1.531 64.731 63.200 0.000 0.000 0.935 7 S HN 0.983 nan 8.310 nan 0.000 0.551 8 V N 1.635 121.549 119.914 -0.000 0.000 2.427 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 8 V C 2.538 178.632 176.094 0.001 0.000 1.051 8 V CA 2.122 64.421 62.300 -0.000 0.000 1.048 8 V CB -1.398 30.425 31.823 -0.001 0.000 0.666 8 V HN 0.881 nan 8.190 nan 0.000 0.456 9 E N 0.235 120.436 120.200 0.001 0.000 2.085 9 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 9 E C 2.299 178.900 176.600 0.002 0.000 0.994 9 E CA 1.546 57.947 56.400 0.002 0.000 0.801 9 E CB -0.262 29.439 29.700 0.001 0.000 0.743 9 E HN 0.675 nan 8.360 nan 0.000 0.453 10 Q N 0.076 119.877 119.800 0.002 0.000 2.049 10 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 10 Q C 2.382 178.384 176.000 0.003 0.000 0.971 10 Q CA 1.310 57.114 55.803 0.003 0.000 0.833 10 Q CB -0.112 28.627 28.738 0.002 0.000 0.896 10 Q HN 0.133 nan 8.270 nan 0.000 0.434 11 V N 1.492 121.407 119.914 0.003 0.000 2.231 11 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 11 V C 2.361 178.457 176.094 0.004 0.000 1.054 11 V CA 2.080 64.382 62.300 0.003 0.000 1.015 11 V CB -1.187 30.637 31.823 0.002 0.000 0.638 11 V HN 0.459 nan 8.190 nan 0.000 0.444 12 A N -0.091 122.731 122.820 0.003 0.000 1.892 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 12 A C 2.434 180.022 177.584 0.007 0.000 1.188 12 A CA 2.616 54.655 52.037 0.004 0.000 0.631 12 A CB -0.983 18.019 19.000 0.003 0.000 0.822 12 A HN 0.650 nan 8.150 nan 0.000 0.447 13 A N -0.680 122.144 122.820 0.006 0.000 1.902 13 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 13 A C 2.386 179.976 177.584 0.009 0.000 1.181 13 A CA 2.964 55.005 52.037 0.008 0.000 0.623 13 A CB -0.927 18.076 19.000 0.006 0.000 0.818 13 A HN 0.772 nan 8.150 nan 0.000 0.443 14 K N -0.849 119.555 120.400 0.008 0.000 2.148 14 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 14 K C 1.856 178.463 176.600 0.011 0.000 1.050 14 K CA 1.657 57.949 56.287 0.009 0.000 0.942 14 K CB -0.954 31.550 32.500 0.006 0.000 0.724 14 K HN 0.360 nan 8.250 nan 0.000 0.446 15 V N -0.144 119.776 119.914 0.011 0.000 2.949 15 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 15 V C 2.333 178.437 176.094 0.017 0.000 1.086 15 V CA 0.614 62.922 62.300 0.012 0.000 1.097 15 V CB 0.732 32.560 31.823 0.008 0.000 0.762 15 V HN 0.295 nan 8.190 nan 0.000 0.470 16 V N 1.133 121.057 119.914 0.017 0.000 2.277 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 16 V C 0.118 176.234 176.094 0.037 0.000 1.067 16 V CA 2.931 65.244 62.300 0.021 0.000 1.047 16 V CB -1.735 30.099 31.823 0.018 0.000 0.649 16 V HN 0.506 nan 8.190 nan 0.000 0.447 17 P HA -0.084 nan 4.420 nan 0.000 0.219 17 P C 1.620 178.970 177.300 0.083 0.000 1.146 17 P CA 1.511 64.648 63.100 0.063 0.000 0.808 17 P CB -0.092 31.634 31.700 0.043 0.000 0.779 18 S N -1.461 114.273 115.700 0.057 0.000 2.593 18 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 18 S C 0.766 175.393 174.600 0.046 0.000 0.966 18 S CA 0.122 58.356 58.200 0.057 0.000 0.914 18 S CB -0.203 63.017 63.200 0.033 0.000 0.776 18 S HN -0.072 nan 8.310 nan 0.000 0.523 19 V N 2.479 122.413 119.914 0.034 0.000 2.483 19 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 19 V C 0.148 176.230 176.094 -0.019 0.000 1.035 19 V CA -0.760 61.541 62.300 0.000 0.000 0.896 19 V CB 1.457 33.275 31.823 -0.007 0.000 0.986 19 V HN 0.187 nan 8.190 nan 0.000 0.447 23 E N 1.204 121.509 120.200 0.176 0.000 2.266 23 E HA 0.743 5.093 4.350 -0.000 0.000 0.268 23 E C -1.246 175.419 176.600 0.107 0.000 0.879 23 E CA -0.642 55.825 56.400 0.112 0.000 0.762 23 E CB 2.874 32.600 29.700 0.045 0.000 1.199 23 E HN 0.424 nan 8.360 nan 0.000 0.422 24 T N 0.997 115.594 114.554 0.073 0.000 2.881 24 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 24 T C -0.608 174.096 174.700 0.007 0.000 1.000 24 T CA -0.679 61.432 62.100 0.018 0.000 0.978 24 T CB 1.366 70.275 68.868 0.069 0.000 0.997 24 T HN 0.605 nan 8.240 nan 0.000 0.443 32 E N 2.880 123.109 120.200 0.048 0.000 2.171 32 E HA 0.736 5.086 4.350 -0.000 0.000 0.271 32 E C -0.684 175.933 176.600 0.028 0.000 0.916 32 E CA -0.431 55.991 56.400 0.036 0.000 0.774 32 E CB 1.410 31.125 29.700 0.025 0.000 1.128 32 E HN 0.638 nan 8.360 nan 0.000 0.403 33 G N 2.237 111.040 108.800 0.005 0.000 2.976 33 G HA2 0.528 4.488 3.960 -0.000 0.000 0.276 33 G HA3 0.528 4.488 3.960 -0.000 0.000 0.276 33 G C -0.982 173.889 174.900 -0.049 0.000 1.207 33 G CA -0.312 44.775 45.100 -0.020 0.000 0.803 33 G HN 0.493 nan 8.290 nan 0.000 0.572 34 S N -2.119 113.536 115.700 -0.074 0.000 2.810 34 S HA 0.939 5.409 4.470 -0.000 0.000 0.315 34 S C -0.216 174.309 174.600 -0.124 0.000 1.138 34 S CA -0.090 58.059 58.200 -0.086 0.000 0.889 34 S CB 1.812 64.977 63.200 -0.059 0.000 1.236 34 S HN 1.621 nan 8.310 nan 0.000 0.548 35 G N -0.233 108.494 108.800 -0.121 0.000 2.646 35 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 35 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 35 G C -2.122 172.724 174.900 -0.090 0.000 1.445 35 G CA -0.620 44.398 45.100 -0.136 0.000 0.814 35 G HN 0.557 nan 8.290 nan 0.000 0.495 36 I N 0.675 121.203 120.570 -0.070 0.000 2.466 36 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 36 I C -0.123 175.985 176.117 -0.016 0.000 1.026 36 I CA -0.687 60.593 61.300 -0.033 0.000 1.078 36 I CB 2.242 40.226 38.000 -0.026 0.000 1.249 36 I HN 0.320 nan 8.210 nan 0.000 0.429 37 I N 6.574 127.155 120.570 0.020 0.000 2.664 37 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 37 I C 1.094 177.226 176.117 0.025 0.000 1.154 37 I CA 0.398 61.726 61.300 0.047 0.000 1.402 37 I CB 0.265 38.326 38.000 0.103 0.000 1.395 37 I HN 0.620 nan 8.210 nan 0.000 0.545 38 L N 4.846 126.079 121.223 0.017 0.000 2.168 38 L HA 0.075 4.415 4.340 -0.000 0.000 0.203 38 L C 0.940 177.818 176.870 0.013 0.000 1.078 38 L CA 0.595 55.440 54.840 0.009 0.000 0.780 38 L CB -0.174 41.885 42.059 0.000 0.000 0.939 38 L HN 0.778 nan 8.230 nan 0.000 0.451 39 S N -2.340 113.371 115.700 0.019 0.000 2.564 39 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 39 S C 0.512 175.124 174.600 0.020 0.000 1.124 39 S CA -0.279 57.931 58.200 0.016 0.000 0.869 39 S CB 1.973 65.180 63.200 0.012 0.000 1.105 39 S HN 0.060 nan 8.310 nan 0.000 0.472 40 A N 1.646 124.472 122.820 0.010 0.000 1.958 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 40 A C 2.065 179.647 177.584 -0.003 0.000 1.178 40 A CA 2.039 54.075 52.037 -0.002 0.000 0.642 40 A CB -1.056 17.939 19.000 -0.008 0.000 0.816 40 A HN 0.943 nan 8.150 nan 0.000 0.453 41 E N -1.355 118.849 120.200 0.006 0.000 2.153 41 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 41 E C 1.260 177.875 176.600 0.025 0.000 0.988 41 E CA 1.052 57.458 56.400 0.010 0.000 0.811 41 E CB -0.579 29.128 29.700 0.011 0.000 0.746 41 E HN 1.253 nan 8.360 nan 0.000 0.466 42 G N 1.083 109.906 108.800 0.038 0.000 2.157 42 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.114 42 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.114 42 G C -0.132 174.811 174.900 0.071 0.000 1.041 42 G CA -0.241 44.903 45.100 0.073 0.000 0.714 42 G HN 0.100 nan 8.290 nan 0.000 0.492 43 L N 0.709 121.958 121.223 0.043 0.000 2.455 43 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 43 L C 0.576 177.455 176.870 0.015 0.000 1.174 43 L CA 0.252 55.106 54.840 0.024 0.000 0.869 43 L CB 0.644 42.710 42.059 0.012 0.000 1.130 43 L HN 0.148 nan 8.230 nan 0.000 0.474 44 I N 4.422 124.983 120.570 -0.016 0.000 2.447 44 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 44 I C -0.485 175.580 176.117 -0.087 0.000 1.023 44 I CA -0.631 60.638 61.300 -0.052 0.000 1.083 44 I CB 2.093 40.040 38.000 -0.089 0.000 1.245 44 I HN 0.357 nan 8.210 nan 0.000 0.434 45 L N 6.719 127.899 121.223 -0.072 0.000 2.331 45 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 45 L C 0.003 176.808 176.870 -0.108 0.000 1.106 45 L CA 1.070 55.864 54.840 -0.077 0.000 0.824 45 L CB 1.180 43.210 42.059 -0.048 0.000 1.142 45 L HN 0.721 nan 8.230 nan 0.000 0.443 46 T N 2.884 117.364 114.554 -0.124 0.000 2.754 46 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 46 T C -0.883 173.732 174.700 -0.141 0.000 1.205 46 T CA -0.844 61.164 62.100 -0.153 0.000 1.009 46 T CB 0.982 69.715 68.868 -0.225 0.000 1.368 46 T HN 0.625 nan 8.240 nan 0.000 0.509 47 N N 2.672 121.254 118.700 -0.197 0.000 2.530 47 N HA 0.160 4.900 4.740 -0.000 0.000 0.273 47 N C 1.194 176.571 175.510 -0.221 0.000 1.173 47 N CA -0.102 52.804 53.050 -0.239 0.000 0.967 47 N CB 0.791 38.978 38.487 -0.500 0.000 1.109 47 N HN 0.693 nan 8.380 nan 0.000 0.453 48 N N 1.755 120.390 118.700 -0.108 0.000 2.037 48 N HA -0.255 4.485 4.740 -0.000 0.000 0.196 48 N C 1.418 176.914 175.510 -0.024 0.000 1.034 48 N CA 1.336 54.362 53.050 -0.039 0.000 0.861 48 N CB -0.126 38.375 38.487 0.024 0.000 1.039 48 N HN 0.659 nan 8.380 nan 0.000 0.427 49 H N -0.446 118.627 119.070 0.005 0.000 2.489 49 H HA -0.020 4.536 4.556 0.000 0.000 0.293 49 H C 1.991 177.327 175.328 0.013 0.000 1.066 49 H CA 0.862 56.917 56.048 0.010 0.000 1.305 49 H CB -0.306 29.462 29.762 0.010 0.000 1.386 49 H HN 0.107 nan 8.280 nan 0.000 0.551 50 V N 1.856 121.604 119.914 -0.276 0.000 2.453 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 50 V C 2.245 178.332 176.094 -0.011 0.000 1.048 50 V CA 1.793 64.008 62.300 -0.141 0.000 1.049 50 V CB -0.283 31.398 31.823 -0.238 0.000 0.672 50 V HN 0.574 nan 8.190 nan 0.000 0.457 51 I N -2.286 118.275 120.570 -0.016 0.000 4.154 51 I HA 0.521 4.691 4.170 -0.000 0.000 0.334 51 I C 1.935 178.114 176.117 0.104 0.000 1.371 51 I CA 0.483 61.834 61.300 0.084 0.000 1.110 51 I CB -0.613 37.387 38.000 -0.001 0.000 1.085 51 I HN -0.054 nan 8.210 nan 0.000 0.398 52 A N 1.907 124.769 122.820 0.069 0.000 1.927 52 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 52 A C 2.568 180.192 177.584 0.066 0.000 1.185 52 A CA 2.629 54.706 52.037 0.067 0.000 0.639 52 A CB -1.154 17.887 19.000 0.069 0.000 0.820 52 A HN 0.610 nan 8.150 nan 0.000 0.451 53 A N -0.447 122.415 122.820 0.069 0.000 1.908 53 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 53 A C 2.511 180.126 177.584 0.053 0.000 1.181 53 A CA 2.306 54.375 52.037 0.054 0.000 0.627 53 A CB -1.003 18.026 19.000 0.048 0.000 0.818 53 A HN 1.178 nan 8.150 nan 0.000 0.445 54 A N -0.394 122.476 122.820 0.084 0.000 1.930 54 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 54 A C 2.466 180.099 177.584 0.081 0.000 1.175 54 A CA 1.897 53.981 52.037 0.078 0.000 0.627 54 A CB -0.866 18.224 19.000 0.151 0.000 0.815 54 A HN 1.012 nan 8.150 nan 0.000 0.443 55 A N -1.040 121.837 122.820 0.094 0.000 1.929 55 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 55 A C 1.652 179.265 177.584 0.048 0.000 1.176 55 A CA 1.988 54.069 52.037 0.073 0.000 0.628 55 A CB -0.418 18.622 19.000 0.066 0.000 0.816 55 A HN 0.857 nan 8.150 nan 0.000 0.444 56 K N 1.233 121.659 120.400 0.042 0.000 2.842 56 K HA 0.550 4.870 4.320 -0.000 0.000 0.176 56 K C -2.603 174.013 176.600 0.025 0.000 1.080 56 K CA -1.300 55.006 56.287 0.031 0.000 0.954 56 K CB -0.219 32.298 32.500 0.029 0.000 1.203 56 K HN 0.527 nan 8.250 nan 0.000 0.611 64 P HA 0.373 nan 4.420 nan 0.000 0.271 64 P C 0.156 177.394 177.300 -0.104 0.000 1.216 64 P CA 0.109 63.172 63.100 -0.062 0.000 0.771 64 P CB 0.822 32.492 31.700 -0.050 0.000 0.864 65 K N 1.717 122.061 120.400 -0.093 0.000 2.484 65 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 65 K C 0.635 177.120 176.600 -0.191 0.000 1.013 65 K CA 0.077 56.292 56.287 -0.120 0.000 1.029 65 K CB -0.869 31.586 32.500 -0.076 0.000 0.902 65 K HN 0.791 nan 8.250 nan 0.000 0.481 66 T N -1.144 113.229 114.554 -0.302 0.000 2.863 66 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 66 T C -0.266 174.266 174.700 -0.279 0.000 1.009 66 T CA -0.578 61.212 62.100 -0.517 0.000 0.989 66 T CB 1.516 69.561 68.868 -1.372 0.000 1.004 66 T HN 0.454 nan 8.240 nan 0.000 0.455 67 T N 2.332 116.827 114.554 -0.100 0.000 2.949 67 T HA 0.468 4.818 4.350 -0.000 0.000 0.300 67 T C -0.199 174.565 174.700 0.107 0.000 0.988 67 T CA -0.659 61.447 62.100 0.009 0.000 0.993 67 T CB 1.283 70.150 68.868 -0.001 0.000 0.984 67 T HN 0.694 nan 8.240 nan 0.000 0.442 68 V N 3.495 123.460 119.914 0.086 0.000 2.530 68 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 68 V C 0.506 176.430 176.094 -0.284 0.000 1.048 68 V CA -0.329 61.881 62.300 -0.150 0.000 0.997 68 V CB 1.191 32.829 31.823 -0.308 0.000 0.987 68 V HN 0.958 nan 8.190 nan 0.000 0.477 69 T N 5.902 120.252 114.554 -0.340 0.000 2.809 69 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 69 T C -0.383 174.118 174.700 -0.331 0.000 1.015 69 T CA -0.115 61.856 62.100 -0.215 0.000 0.954 69 T CB 0.258 69.078 68.868 -0.080 0.000 0.950 69 T HN 0.281 nan 8.240 nan 0.000 0.450 70 F N 1.652 121.615 119.950 0.022 0.000 2.406 70 F HA 0.223 4.750 4.527 0.000 0.000 0.327 70 F C 2.144 177.950 175.800 0.011 0.000 1.153 70 F CA -0.567 57.442 58.000 0.014 0.000 1.218 70 F CB 0.702 39.710 39.000 0.014 0.000 1.215 70 F HN 0.593 nan 8.300 nan 0.000 0.570 71 S N -0.760 115.055 115.700 0.192 0.000 2.474 71 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 71 S C 1.101 175.757 174.600 0.095 0.000 0.997 71 S CA 0.945 59.205 58.200 0.101 0.000 0.949 71 S CB -0.668 62.579 63.200 0.079 0.000 0.766 71 S HN 0.747 nan 8.310 nan 0.000 0.517 72 D N 1.629 122.106 120.400 0.128 0.000 2.349 72 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 72 D C 0.831 177.174 176.300 0.072 0.000 1.029 72 D CA 0.130 54.180 54.000 0.084 0.000 0.879 72 D CB -0.736 40.099 40.800 0.058 0.000 0.906 72 D HN 0.415 nan 8.370 nan 0.000 0.528 73 G N 0.905 109.753 108.800 0.081 0.000 2.807 73 G HA2 0.236 4.196 3.960 -0.000 0.000 0.316 73 G HA3 0.236 4.196 3.960 -0.000 0.000 0.316 73 G C 0.194 175.175 174.900 0.136 0.000 0.900 73 G CA -0.721 44.449 45.100 0.116 0.000 1.499 73 G HN 0.005 nan 8.290 nan 0.000 0.484 74 R N 0.586 121.198 120.500 0.188 0.000 2.893 74 R HA 0.443 4.783 4.340 -0.000 0.000 0.279 74 R C -0.073 176.436 176.300 0.348 0.000 1.076 74 R CA 0.323 56.554 56.100 0.217 0.000 1.203 74 R CB 0.459 30.842 30.300 0.137 0.000 1.137 74 R HN 0.351 nan 8.270 nan 0.000 0.541 75 T N -0.489 114.245 114.554 0.300 0.000 2.956 75 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 75 T C -1.678 173.162 174.700 0.233 0.000 1.151 75 T CA -0.570 61.657 62.100 0.213 0.000 1.024 75 T CB 1.940 70.873 68.868 0.108 0.000 1.140 75 T HN 0.700 nan 8.240 nan 0.000 0.473 76 A N 3.890 126.833 122.820 0.206 0.000 2.577 76 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 76 A C -3.130 174.527 177.584 0.122 0.000 1.060 76 A CA -1.430 50.718 52.037 0.185 0.000 0.697 76 A CB 1.234 20.406 19.000 0.287 0.000 1.281 76 A HN 0.515 nan 8.150 nan 0.000 0.402 77 P HA 0.450 nan 4.420 nan 0.000 0.270 77 P C -0.733 176.616 177.300 0.082 0.000 1.223 77 P CA 0.255 63.350 63.100 -0.007 0.000 0.785 77 P CB 0.221 31.897 31.700 -0.040 0.000 0.923 78 F N -1.615 118.342 119.950 0.012 0.000 2.579 78 F HA 0.793 5.320 4.527 -0.000 0.000 0.324 78 F C -0.598 175.207 175.800 0.009 0.000 1.058 78 F CA -1.085 56.922 58.000 0.011 0.000 0.944 78 F CB 1.145 40.141 39.000 -0.008 0.000 1.245 78 F HN 0.123 nan 8.300 nan 0.000 0.477 79 T N 1.806 116.573 114.554 0.355 0.000 2.887 79 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 79 T C -1.250 173.614 174.700 0.274 0.000 1.021 79 T CA -0.545 61.691 62.100 0.226 0.000 1.000 79 T CB 1.848 70.788 68.868 0.119 0.000 1.034 79 T HN 0.604 nan 8.240 nan 0.000 0.467 80 V N 4.682 124.718 119.914 0.204 0.000 2.432 80 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 80 V C 1.116 177.259 176.094 0.081 0.000 1.043 80 V CA -0.032 62.358 62.300 0.150 0.000 0.925 80 V CB 1.439 33.347 31.823 0.142 0.000 0.985 80 V HN 0.848 nan 8.190 nan 0.000 0.466 81 V N 4.012 123.956 119.914 0.050 0.000 2.500 81 V HA 0.389 4.509 4.120 -0.000 0.000 0.243 81 V C 1.016 177.123 176.094 0.022 0.000 1.039 81 V CA 1.423 63.741 62.300 0.031 0.000 1.053 81 V CB -0.039 31.795 31.823 0.019 0.000 0.695 81 V HN 0.957 nan 8.190 nan 0.000 0.463 82 G N -1.215 107.594 108.800 0.015 0.000 2.667 82 G HA2 0.675 4.635 3.960 -0.000 0.000 0.294 82 G HA3 0.675 4.635 3.960 -0.000 0.000 0.294 82 G C -1.756 173.151 174.900 0.011 0.000 1.467 82 G CA 0.101 45.209 45.100 0.015 0.000 0.852 82 G HN 0.491 nan 8.290 nan 0.000 0.521 83 A N 0.619 123.451 122.820 0.020 0.000 2.375 83 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 83 A C -1.508 176.097 177.584 0.036 0.000 1.066 83 A CA -0.527 51.522 52.037 0.020 0.000 0.722 83 A CB 1.976 20.991 19.000 0.025 0.000 1.206 83 A HN 0.634 nan 8.150 nan 0.000 0.435 84 D N 3.698 124.124 120.400 0.044 0.000 2.460 84 D HA 0.514 5.154 4.640 -0.000 0.000 0.232 84 D C -1.828 174.513 176.300 0.068 0.000 1.079 84 D CA -1.779 52.269 54.000 0.081 0.000 0.864 84 D CB 1.762 42.634 40.800 0.121 0.000 1.048 84 D HN 0.157 nan 8.370 nan 0.000 0.523 85 P HA -0.157 nan 4.420 nan 0.000 0.215 85 P C 1.417 178.722 177.300 0.008 0.000 1.153 85 P CA 1.439 64.557 63.100 0.030 0.000 0.853 85 P CB 0.047 31.759 31.700 0.019 0.000 0.788 86 T N -2.763 111.769 114.554 -0.037 0.000 2.821 86 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 86 T C 1.972 176.634 174.700 -0.063 0.000 1.046 86 T CA 1.715 63.742 62.100 -0.121 0.000 1.139 86 T CB -1.280 67.373 68.868 -0.358 0.000 0.871 86 T HN 0.180 nan 8.240 nan 0.000 0.454 87 S N 0.682 116.406 115.700 0.040 0.000 2.496 87 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 87 S C 0.904 175.541 174.600 0.062 0.000 0.996 87 S CA 0.855 59.109 58.200 0.090 0.000 0.927 87 S CB -0.649 62.659 63.200 0.180 0.000 0.774 87 S HN 0.524 nan 8.310 nan 0.000 0.524 88 D N 0.316 120.752 120.400 0.059 0.000 2.800 88 D HA -0.117 4.523 4.640 -0.000 0.000 0.232 88 D C -1.021 175.297 176.300 0.029 0.000 1.137 88 D CA 0.531 54.570 54.000 0.064 0.000 0.718 88 D CB -1.558 39.308 40.800 0.110 0.000 1.084 88 D HN 0.457 nan 8.370 nan 0.000 0.432 89 I N 0.063 120.648 120.570 0.025 0.000 2.465 89 I HA 0.749 4.919 4.170 -0.000 0.000 0.291 89 I C 0.629 176.737 176.117 -0.014 0.000 1.014 89 I CA -0.777 60.521 61.300 -0.003 0.000 1.093 89 I CB 1.399 39.404 38.000 0.008 0.000 1.267 89 I HN 0.140 nan 8.210 nan 0.000 0.431 90 A N 5.902 128.694 122.820 -0.047 0.000 2.527 90 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 90 A C -1.343 176.199 177.584 -0.070 0.000 1.117 90 A CA -0.536 51.469 52.037 -0.052 0.000 0.723 90 A CB 2.094 21.052 19.000 -0.069 0.000 1.313 90 A HN 0.357 nan 8.150 nan 0.000 0.411 91 V N 0.272 120.150 119.914 -0.060 0.000 2.709 91 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 91 V C -0.547 175.506 176.094 -0.069 0.000 1.062 91 V CA -0.472 61.790 62.300 -0.063 0.000 0.901 91 V CB 1.488 33.292 31.823 -0.032 0.000 1.003 91 V HN 0.791 nan 8.190 nan 0.000 0.425 92 V N 3.974 123.824 119.914 -0.106 0.000 3.141 92 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 92 V C -0.519 175.561 176.094 -0.024 0.000 1.157 92 V CA -0.829 61.409 62.300 -0.104 0.000 1.041 92 V CB 2.624 34.190 31.823 -0.429 0.000 1.071 92 V HN 0.875 nan 8.190 nan 0.000 0.441 93 R N 0.749 121.290 120.500 0.069 0.000 2.604 93 R HA 0.753 5.093 4.340 -0.000 0.000 0.281 93 R C -2.163 174.227 176.300 0.150 0.000 1.020 93 R CA -0.346 55.808 56.100 0.089 0.000 0.899 93 R CB 2.302 32.648 30.300 0.076 0.000 1.205 93 R HN 0.503 nan 8.270 nan 0.000 0.450 94 V N 3.648 123.651 119.914 0.148 0.000 2.581 94 V HA 0.363 4.482 4.120 -0.000 0.000 0.303 94 V C -0.611 175.555 176.094 0.119 0.000 1.041 94 V CA -0.612 61.797 62.300 0.181 0.000 0.907 94 V CB 2.059 34.059 31.823 0.295 0.000 0.994 94 V HN 0.674 nan 8.190 nan 0.000 0.442 95 Q N 2.598 122.458 119.800 0.100 0.000 2.325 95 Q HA 0.377 4.717 4.340 -0.000 0.000 0.262 95 Q C 0.288 176.312 176.000 0.039 0.000 0.968 95 Q CA -0.357 55.482 55.803 0.060 0.000 0.877 95 Q CB 1.756 30.524 28.738 0.050 0.000 1.253 95 Q HN 0.946 nan 8.270 nan 0.000 0.448 96 G N 0.692 109.504 108.800 0.020 0.000 2.202 96 G HA2 0.195 4.155 3.960 -0.000 0.000 0.251 96 G HA3 0.195 4.155 3.960 -0.000 0.000 0.251 96 G C 0.199 175.090 174.900 -0.016 0.000 1.219 96 G CA 0.131 45.229 45.100 -0.002 0.000 0.943 96 G HN 0.565 nan 8.290 nan 0.000 0.465 97 V N 1.596 121.485 119.914 -0.042 0.000 6.715 97 V HA -0.130 3.990 4.120 -0.000 0.000 0.388 97 V C 0.517 176.528 176.094 -0.138 0.000 0.419 97 V CA 0.236 62.483 62.300 -0.089 0.000 1.142 97 V CB -1.393 30.401 31.823 -0.047 0.000 1.129 97 V HN 1.076 nan 8.190 nan 0.000 0.735 98 S N 1.367 116.984 115.700 -0.138 0.000 2.584 98 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 98 S C 1.168 175.680 174.600 -0.147 0.000 1.311 98 S CA 1.022 59.153 58.200 -0.115 0.000 1.034 98 S CB 1.416 64.565 63.200 -0.084 0.000 0.939 98 S HN 2.465 nan 8.310 nan 0.000 0.513 99 G N 2.698 111.435 108.800 -0.106 0.000 2.198 99 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 99 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 99 G C -0.115 174.719 174.900 -0.110 0.000 1.042 99 G CA -0.045 44.999 45.100 -0.092 0.000 0.791 99 G HN 0.595 nan 8.290 nan 0.000 0.502 100 L N 0.529 121.680 121.223 -0.121 0.000 2.371 100 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 100 L C 0.608 177.460 176.870 -0.031 0.000 1.124 100 L CA -0.178 54.601 54.840 -0.102 0.000 0.816 100 L CB 1.247 43.249 42.059 -0.095 0.000 1.129 100 L HN 0.134 nan 8.230 nan 0.000 0.448 101 T N 3.611 118.166 114.554 0.003 0.000 2.770 101 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 101 T C -2.421 172.296 174.700 0.028 0.000 0.997 101 T CA -1.308 60.800 62.100 0.013 0.000 0.949 101 T CB 1.274 70.152 68.868 0.016 0.000 0.941 101 T HN 0.295 nan 8.240 nan 0.000 0.457 102 P HA 0.341 nan 4.420 nan 0.000 0.278 102 P C 0.084 177.395 177.300 0.017 0.000 1.238 102 P CA -0.754 62.359 63.100 0.021 0.000 0.794 102 P CB 0.712 32.420 31.700 0.014 0.000 0.955 103 I N 1.481 122.061 120.570 0.016 0.000 2.779 103 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 103 I C 0.295 176.417 176.117 0.007 0.000 1.134 103 I CA 0.388 61.695 61.300 0.011 0.000 1.398 103 I CB 0.618 38.623 38.000 0.008 0.000 1.404 103 I HN 0.362 nan 8.210 nan 0.000 0.587 104 S N 7.266 122.969 115.700 0.006 0.000 2.537 104 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 104 S C -0.464 174.138 174.600 0.003 0.000 1.272 104 S CA -0.882 57.321 58.200 0.004 0.000 1.050 104 S CB 0.897 64.099 63.200 0.003 0.000 0.961 104 S HN 0.430 nan 8.310 nan 0.000 0.496 105 L N 2.620 123.844 121.223 0.002 0.000 2.307 105 L HA 0.621 4.961 4.340 -0.000 0.000 0.282 105 L C 1.047 177.918 176.870 0.002 0.000 1.051 105 L CA -0.502 54.339 54.840 0.002 0.000 0.804 105 L CB 0.947 43.007 42.059 0.000 0.000 1.197 105 L HN 0.910 nan 8.230 nan 0.000 0.431 106 G N 0.883 109.685 108.800 0.003 0.000 2.702 106 G HA2 0.469 4.429 3.960 -0.000 0.000 0.254 106 G HA3 0.469 4.429 3.960 -0.000 0.000 0.254 106 G C -0.905 173.997 174.900 0.003 0.000 1.380 106 G CA -0.345 44.757 45.100 0.003 0.000 1.042 106 G HN 0.487 nan 8.290 nan 0.000 0.557 107 S N -1.585 114.117 115.700 0.004 0.000 2.519 107 S HA 0.421 4.891 4.470 -0.000 0.000 0.309 107 S C 1.066 175.670 174.600 0.007 0.000 1.100 107 S CA 0.288 58.491 58.200 0.005 0.000 1.059 107 S CB 1.700 64.902 63.200 0.004 0.000 1.008 107 S HN 0.991 nan 8.310 nan 0.000 0.478 108 S N 3.269 118.974 115.700 0.008 0.000 2.496 108 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 108 S C 1.816 176.422 174.600 0.011 0.000 0.996 108 S CA 0.786 58.992 58.200 0.011 0.000 0.927 108 S CB -0.691 62.517 63.200 0.014 0.000 0.774 108 S HN 0.966 nan 8.310 nan 0.000 0.524 109 S N 2.073 117.778 115.700 0.009 0.000 2.442 109 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 109 S C 1.099 175.703 174.600 0.008 0.000 1.007 109 S CA 1.135 59.340 58.200 0.008 0.000 0.965 109 S CB -0.506 62.698 63.200 0.006 0.000 0.773 109 S HN 0.432 nan 8.310 nan 0.000 0.504 110 D N 1.167 121.572 120.400 0.007 0.000 2.323 110 D HA 0.210 4.850 4.640 -0.000 0.000 0.209 110 D C 0.547 176.851 176.300 0.008 0.000 0.973 110 D CA 0.005 54.009 54.000 0.007 0.000 0.874 110 D CB -0.281 40.522 40.800 0.005 0.000 0.930 110 D HN 0.396 nan 8.370 nan 0.000 0.521 111 L N 1.508 122.737 121.223 0.009 0.000 2.593 111 L HA -0.039 4.301 4.340 -0.000 0.000 0.287 111 L C 0.812 177.688 176.870 0.011 0.000 1.243 111 L CA 0.471 55.317 54.840 0.011 0.000 0.890 111 L CB 0.170 42.237 42.059 0.015 0.000 1.134 111 L HN -0.003 nan 8.230 nan 0.000 0.502 112 R N 2.285 122.791 120.500 0.010 0.000 2.628 112 R HA 0.524 4.864 4.340 -0.000 0.000 0.288 112 R C -1.357 174.949 176.300 0.010 0.000 0.980 112 R CA -0.844 55.262 56.100 0.010 0.000 0.891 112 R CB 1.470 31.775 30.300 0.007 0.000 1.188 112 R HN 0.230 nan 8.270 nan 0.000 0.450 113 V N 3.751 123.671 119.914 0.011 0.000 2.644 113 V HA 0.207 4.327 4.120 -0.000 0.000 0.305 113 V C 1.538 177.636 176.094 0.007 0.000 1.053 113 V CA 2.005 64.312 62.300 0.011 0.000 1.186 113 V CB 0.629 32.459 31.823 0.013 0.000 0.895 113 V HN 1.133 nan 8.190 nan 0.000 0.490 114 G N 3.167 111.970 108.800 0.005 0.000 2.213 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 114 G C 0.317 175.217 174.900 0.001 0.000 0.991 114 G CA 0.307 45.408 45.100 0.002 0.000 0.629 114 G HN 0.796 nan 8.290 nan 0.000 0.517 115 Q N 2.098 121.899 119.800 0.002 0.000 2.337 115 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 115 Q C -2.004 173.996 176.000 -0.000 0.000 1.002 115 Q CA -1.366 54.438 55.803 0.002 0.000 0.888 115 Q CB 0.872 29.612 28.738 0.004 0.000 1.222 115 Q HN 0.293 nan 8.270 nan 0.000 0.400 116 P HA -0.022 nan 4.420 nan 0.000 0.267 116 P C -1.045 176.253 177.300 -0.003 0.000 1.205 116 P CA 0.110 63.208 63.100 -0.003 0.000 0.765 116 P CB 0.691 32.389 31.700 -0.003 0.000 0.828 117 V N 1.523 121.434 119.914 -0.005 0.000 3.040 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 117 V C -0.621 175.469 176.094 -0.007 0.000 1.115 117 V CA -1.178 61.119 62.300 -0.005 0.000 0.998 117 V CB 2.180 34.000 31.823 -0.005 0.000 1.042 117 V HN 0.257 nan 8.190 nan 0.000 0.433 118 L N 2.442 123.662 121.223 -0.006 0.000 2.329 118 L HA 0.881 5.221 4.340 -0.000 0.000 0.279 118 L C 0.327 177.192 176.870 -0.008 0.000 1.014 118 L CA -0.772 54.064 54.840 -0.007 0.000 0.814 118 L CB 1.884 43.941 42.059 -0.004 0.000 1.257 118 L HN 0.979 nan 8.230 nan 0.000 0.424 119 A N 3.739 126.552 122.820 -0.011 0.000 2.276 119 A HA 0.709 5.029 4.320 -0.000 0.000 0.316 119 A C -0.854 176.725 177.584 -0.009 0.000 1.229 119 A CA -0.370 51.661 52.037 -0.011 0.000 0.851 119 A CB 0.989 19.979 19.000 -0.017 0.000 1.165 119 A HN 0.616 nan 8.150 nan 0.000 0.513 120 I N 1.940 122.506 120.570 -0.008 0.000 2.447 120 I HA 0.833 5.003 4.170 -0.000 0.000 0.287 120 I C 0.073 176.183 176.117 -0.011 0.000 1.023 120 I CA 0.461 61.757 61.300 -0.008 0.000 1.083 120 I CB 1.711 39.709 38.000 -0.004 0.000 1.245 120 I HN 0.970 nan 8.210 nan 0.000 0.434 121 G N 3.638 112.431 108.800 -0.012 0.000 2.494 121 G HA2 0.386 4.346 3.960 -0.000 0.000 0.308 121 G HA3 0.386 4.346 3.960 -0.000 0.000 0.308 121 G C -1.352 173.539 174.900 -0.015 0.000 1.263 121 G CA -0.418 44.671 45.100 -0.017 0.000 0.840 121 G HN 0.459 nan 8.290 nan 0.000 0.479 122 S N 2.583 118.274 115.700 -0.016 0.000 2.256 122 S HA 0.414 4.884 4.470 -0.000 0.000 0.210 122 S C -2.629 171.968 174.600 -0.005 0.000 1.329 122 S CA -0.788 57.404 58.200 -0.012 0.000 1.267 122 S CB 1.028 64.217 63.200 -0.019 0.000 1.086 122 S HN 0.508 nan 8.310 nan 0.000 0.468 123 P HA 0.129 nan 4.420 nan 0.000 0.265 123 P C 0.076 177.377 177.300 0.002 0.000 1.193 123 P CA 0.078 63.179 63.100 0.001 0.000 0.765 123 P CB 0.461 32.160 31.700 -0.002 0.000 0.823 124 L N 2.323 123.549 121.223 0.006 0.000 3.865 124 L HA -0.228 4.112 4.340 -0.000 0.000 0.408 124 L C 1.456 178.329 176.870 0.004 0.000 1.209 124 L CA 1.402 56.246 54.840 0.005 0.000 0.940 124 L CB -2.669 39.392 42.059 0.003 0.000 1.971 124 L HN 0.828 nan 8.230 nan 0.000 0.899 125 G N -1.244 107.559 108.800 0.004 0.000 2.180 125 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 125 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 125 G C 0.437 175.337 174.900 -0.000 0.000 0.989 125 G CA 0.444 45.545 45.100 0.002 0.000 0.692 125 G HN 0.457 nan 8.290 nan 0.000 0.526 126 L N 1.274 122.497 121.223 -0.000 0.000 2.415 126 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 126 L C 1.053 177.921 176.870 -0.003 0.000 1.244 126 L CA -0.425 54.415 54.840 -0.001 0.000 1.113 126 L CB 0.345 42.404 42.059 -0.001 0.000 1.352 126 L HN 0.137 nan 8.230 nan 0.000 0.433 127 E N 2.504 122.702 120.200 -0.004 0.000 2.452 127 E HA 0.013 4.363 4.350 -0.000 0.000 0.261 127 E C 1.131 177.729 176.600 -0.002 0.000 0.987 127 E CA 1.032 57.428 56.400 -0.007 0.000 0.926 127 E CB 0.912 30.609 29.700 -0.005 0.000 0.934 127 E HN 0.762 nan 8.360 nan 0.000 0.452 128 G N 3.612 112.410 108.800 -0.004 0.000 2.160 128 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 128 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 128 G C 0.338 175.239 174.900 0.001 0.000 1.008 128 G CA 0.578 45.679 45.100 0.002 0.000 0.724 128 G HN 0.529 nan 8.290 nan 0.000 0.514 129 T N 0.548 115.101 114.554 -0.003 0.000 2.817 129 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 129 T C 0.591 175.289 174.700 -0.004 0.000 0.958 129 T CA 0.126 62.224 62.100 -0.003 0.000 1.157 129 T CB 1.879 70.744 68.868 -0.005 0.000 0.898 129 T HN 0.471 nan 8.240 nan 0.000 0.536 130 V N 5.231 125.143 119.914 -0.003 0.000 2.370 130 V HA 0.534 4.654 4.120 -0.000 0.000 0.283 130 V C 0.622 176.712 176.094 -0.006 0.000 1.023 130 V CA -0.891 61.406 62.300 -0.004 0.000 0.857 130 V CB 1.353 33.175 31.823 -0.002 0.000 0.985 130 V HN 1.083 nan 8.190 nan 0.000 0.443 131 T N 0.505 115.054 114.554 -0.009 0.000 2.912 131 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 131 T C -0.281 174.411 174.700 -0.013 0.000 1.030 131 T CA -0.698 61.395 62.100 -0.012 0.000 1.020 131 T CB 1.932 70.790 68.868 -0.016 0.000 1.056 131 T HN 0.581 nan 8.240 nan 0.000 0.480 132 T N 0.218 114.764 114.554 -0.013 0.000 2.823 132 T HA 0.761 5.111 4.350 -0.000 0.000 0.279 132 T C 0.205 174.895 174.700 -0.017 0.000 0.998 132 T CA 0.253 62.346 62.100 -0.013 0.000 0.994 132 T CB 0.601 69.463 68.868 -0.010 0.000 0.960 132 T HN 1.189 nan 8.240 nan 0.000 0.448 133 G N 3.209 111.999 108.800 -0.017 0.000 2.677 133 G HA2 0.632 4.592 3.960 -0.000 0.000 0.283 133 G HA3 0.632 4.592 3.960 -0.000 0.000 0.283 133 G C -1.220 173.670 174.900 -0.017 0.000 1.221 133 G CA -0.370 44.718 45.100 -0.020 0.000 0.851 133 G HN 1.055 nan 8.290 nan 0.000 0.504 134 I N -1.972 118.587 120.570 -0.018 0.000 3.067 134 I HA 0.795 4.965 4.170 -0.000 0.000 0.312 134 I C -0.352 175.756 176.117 -0.014 0.000 1.073 134 I CA -1.423 59.870 61.300 -0.013 0.000 1.016 134 I CB 2.126 40.121 38.000 -0.009 0.000 1.227 134 I HN 0.274 nan 8.210 nan 0.000 0.456 135 V N 3.464 123.375 119.914 -0.005 0.000 2.425 135 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 135 V C 1.026 177.121 176.094 0.002 0.000 1.017 135 V CA 0.546 62.847 62.300 0.002 0.000 1.062 135 V CB 0.284 32.112 31.823 0.009 0.000 0.997 135 V HN 0.931 nan 8.190 nan 0.000 0.476 136 S N 3.162 118.862 115.700 0.001 0.000 2.470 136 S HA 0.468 4.938 4.470 -0.000 0.000 0.222 136 S C 0.610 175.224 174.600 0.024 0.000 1.024 136 S CA 0.660 58.862 58.200 0.004 0.000 0.931 136 S CB 0.396 63.588 63.200 -0.013 0.000 0.791 136 S HN 1.019 nan 8.310 nan 0.000 0.513 137 A N 0.454 123.299 122.820 0.042 0.000 2.599 137 A HA 0.697 5.017 4.320 -0.000 0.000 0.294 137 A C -1.864 175.759 177.584 0.064 0.000 1.055 137 A CA -0.740 51.331 52.037 0.056 0.000 0.683 137 A CB 0.706 19.754 19.000 0.081 0.000 1.278 137 A HN 0.189 nan 8.150 nan 0.000 0.412 138 L N 0.685 121.939 121.223 0.052 0.000 2.333 138 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 138 L C 0.285 177.179 176.870 0.040 0.000 1.010 138 L CA -0.783 54.084 54.840 0.047 0.000 0.818 138 L CB 1.632 43.710 42.059 0.032 0.000 1.306 138 L HN 0.954 nan 8.230 nan 0.000 0.430 139 N N 0.330 119.051 118.700 0.035 0.000 2.727 139 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 139 N C -0.380 175.134 175.510 0.006 0.000 1.048 139 N CA 0.264 53.325 53.050 0.018 0.000 0.714 139 N CB -0.908 37.587 38.487 0.013 0.000 0.959 139 N HN 0.392 nan 8.380 nan 0.000 0.544 140 R N 1.172 121.679 120.500 0.012 0.000 2.248 140 R HA 0.292 4.632 4.340 -0.000 0.000 0.328 140 R C -2.605 173.627 176.300 -0.113 0.000 1.067 140 R CA -1.877 54.207 56.100 -0.027 0.000 0.924 140 R CB 0.644 30.963 30.300 0.033 0.000 1.013 140 R HN -0.016 nan 8.270 nan 0.000 0.454 141 P HA -0.001 nan 4.420 nan 0.000 0.270 141 P C -1.291 175.878 177.300 -0.218 0.000 1.242 141 P CA -0.174 62.850 63.100 -0.127 0.000 0.768 141 P CB 1.165 32.816 31.700 -0.082 0.000 0.820 142 V N 3.751 123.505 119.914 -0.266 0.000 2.483 142 V HA 0.574 4.694 4.120 -0.000 0.000 0.297 142 V C -0.683 175.291 176.094 -0.199 0.000 1.027 142 V CA -0.420 61.671 62.300 -0.348 0.000 0.855 142 V CB 1.764 33.131 31.823 -0.760 0.000 0.995 142 V HN 0.519 nan 8.190 nan 0.000 0.424 143 S N 4.555 120.165 115.700 -0.149 0.000 2.509 143 S HA 0.831 5.301 4.470 -0.000 0.000 0.297 143 S C 0.058 174.606 174.600 -0.086 0.000 1.118 143 S CA -0.403 57.738 58.200 -0.098 0.000 1.074 143 S CB 1.637 64.792 63.200 -0.075 0.000 1.038 143 S HN 1.082 nan 8.310 nan 0.000 0.498 152 N N -1.012 117.649 118.700 -0.064 0.000 2.070 152 N HA 0.373 5.113 4.740 -0.000 0.000 0.284 152 N C 0.731 176.211 175.510 -0.051 0.000 1.046 152 N CA 1.204 54.222 53.050 -0.053 0.000 0.730 152 N CB 0.139 38.596 38.487 -0.051 0.000 1.826 152 N HN 1.878 nan 8.380 nan 0.000 0.704 153 T N 0.643 115.163 114.554 -0.057 0.000 2.039 153 T HA -0.016 4.334 4.350 -0.000 0.000 0.569 153 T C -0.352 174.317 174.700 -0.051 0.000 0.886 153 T CA 0.718 62.792 62.100 -0.044 0.000 3.026 153 T CB -1.847 67.008 68.868 -0.021 0.000 1.790 153 T HN 1.038 nan 8.240 nan 0.000 0.418 154 V N 4.687 124.568 119.914 -0.054 0.000 2.513 154 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 154 V C 0.548 176.611 176.094 -0.052 0.000 1.035 154 V CA -1.030 61.232 62.300 -0.064 0.000 0.889 154 V CB 1.860 33.647 31.823 -0.060 0.000 0.988 154 V HN 0.693 nan 8.190 nan 0.000 0.440 155 L N 2.629 123.810 121.223 -0.069 0.000 2.334 155 L HA 0.615 4.955 4.340 -0.000 0.000 0.272 155 L C -0.295 176.541 176.870 -0.056 0.000 1.020 155 L CA -0.619 54.194 54.840 -0.044 0.000 0.812 155 L CB 1.290 43.330 42.059 -0.031 0.000 1.264 155 L HN 0.526 nan 8.230 nan 0.000 0.439 156 D N 1.655 122.042 120.400 -0.022 0.000 2.557 156 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 156 D C -0.244 176.060 176.300 0.007 0.000 1.154 156 D CA -0.127 53.864 54.000 -0.015 0.000 0.985 156 D CB 0.688 41.488 40.800 -0.001 0.000 1.010 156 D HN 0.614 nan 8.370 nan 0.000 0.516 157 A N 3.056 125.878 122.820 0.003 0.000 2.327 157 A HA 0.468 4.788 4.320 -0.000 0.000 0.283 157 A C 0.317 177.973 177.584 0.119 0.000 1.127 157 A CA -0.589 51.495 52.037 0.078 0.000 0.810 157 A CB 0.314 19.386 19.000 0.118 0.000 1.066 157 A HN 0.598 nan 8.150 nan 0.000 0.492 158 I N 1.840 122.484 120.570 0.124 0.000 2.533 158 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 158 I C 0.837 177.063 176.117 0.182 0.000 1.109 158 I CA 0.345 61.713 61.300 0.113 0.000 1.412 158 I CB 0.514 38.557 38.000 0.071 0.000 1.396 158 I HN 0.713 nan 8.210 nan 0.000 0.543 159 Q N 5.688 125.590 119.800 0.171 0.000 2.230 159 Q HA 0.510 4.850 4.340 -0.000 0.000 0.253 159 Q C -1.119 174.868 176.000 -0.022 0.000 0.919 159 Q CA -0.525 55.329 55.803 0.086 0.000 0.908 159 Q CB 1.495 30.332 28.738 0.165 0.000 1.245 159 Q HN 0.763 nan 8.270 nan 0.000 0.437 160 T N 0.807 115.292 114.554 -0.115 0.000 2.916 160 T HA 0.143 4.493 4.350 -0.000 0.000 0.305 160 T C 0.056 174.677 174.700 -0.131 0.000 1.119 160 T CA -0.848 61.196 62.100 -0.094 0.000 1.008 160 T CB 1.347 70.172 68.868 -0.072 0.000 1.129 160 T HN 0.488 nan 8.240 nan 0.000 0.480 161 D N 1.611 121.960 120.400 -0.085 0.000 2.172 161 D HA -0.041 4.599 4.640 -0.000 0.000 0.196 161 D C 1.260 177.523 176.300 -0.061 0.000 0.999 161 D CA 1.444 55.403 54.000 -0.068 0.000 0.856 161 D CB -0.373 40.403 40.800 -0.041 0.000 0.934 161 D HN 0.910 nan 8.370 nan 0.000 0.453 162 A N 0.295 123.083 122.820 -0.053 0.000 2.545 162 A HA 0.383 4.703 4.320 -0.000 0.000 0.253 162 A C 0.476 178.030 177.584 -0.050 0.000 1.074 162 A CA 0.326 52.338 52.037 -0.041 0.000 0.760 162 A CB -0.088 18.892 19.000 -0.033 0.000 1.005 162 A HN 0.251 nan 8.150 nan 0.000 0.506 163 A N 3.374 126.169 122.820 -0.041 0.000 2.558 163 A HA 0.323 4.643 4.320 -0.000 0.000 0.262 163 A C 0.117 177.679 177.584 -0.037 0.000 1.049 163 A CA 0.735 52.748 52.037 -0.040 0.000 0.804 163 A CB -0.648 18.335 19.000 -0.028 0.000 0.957 163 A HN 0.757 nan 8.150 nan 0.000 0.520 164 I N 3.907 124.449 120.570 -0.046 0.000 2.466 164 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 164 I C -0.230 175.870 176.117 -0.028 0.000 1.026 164 I CA -0.454 60.824 61.300 -0.037 0.000 1.078 164 I CB 1.897 39.866 38.000 -0.051 0.000 1.249 164 I HN 0.691 nan 8.210 nan 0.000 0.429 165 N N 5.782 124.476 118.700 -0.011 0.000 2.571 165 N HA 0.502 5.242 4.740 -0.000 0.000 0.273 165 N C -2.776 172.742 175.510 0.012 0.000 1.340 165 N CA -1.598 51.450 53.050 -0.003 0.000 0.789 165 N CB 2.207 40.692 38.487 -0.004 0.000 1.514 165 N HN 0.118 nan 8.380 nan 0.000 0.499 166 P HA 0.066 nan 4.420 nan 0.000 0.262 166 P C 0.700 178.016 177.300 0.026 0.000 1.182 166 P CA 1.015 64.132 63.100 0.028 0.000 0.761 166 P CB 0.143 31.855 31.700 0.020 0.000 0.795 167 G N 3.385 112.208 108.800 0.038 0.000 2.254 167 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.225 167 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.225 167 G C 1.299 176.207 174.900 0.013 0.000 1.003 167 G CA -0.069 45.046 45.100 0.024 0.000 0.622 167 G HN 0.506 nan 8.290 nan 0.000 0.507 168 N N 1.169 119.880 118.700 0.017 0.000 2.396 168 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 168 N C 0.871 176.388 175.510 0.012 0.000 1.028 168 N CA 1.025 54.081 53.050 0.009 0.000 0.893 168 N CB -0.116 38.376 38.487 0.008 0.000 0.967 168 N HN 0.515 nan 8.380 nan 0.000 0.440 169 S N -0.195 115.529 115.700 0.040 0.000 2.575 169 S HA 0.274 4.744 4.470 -0.000 0.000 0.295 169 S C 1.403 175.970 174.600 -0.055 0.000 1.267 169 S CA 0.482 58.705 58.200 0.037 0.000 1.074 169 S CB 0.690 63.991 63.200 0.168 0.000 0.829 169 S HN 0.550 nan 8.310 nan 0.000 0.497 170 G N 2.088 110.848 108.800 -0.066 0.000 2.179 170 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 170 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 170 G C 0.293 175.149 174.900 -0.073 0.000 0.990 170 G CA -0.285 44.753 45.100 -0.104 0.000 0.646 170 G HN 1.111 nan 8.290 nan 0.000 0.517 171 G N -0.341 108.432 108.800 -0.046 0.000 2.557 171 G HA2 0.823 4.783 3.960 -0.000 0.000 0.302 171 G HA3 0.823 4.783 3.960 -0.000 0.000 0.302 171 G C 0.133 175.021 174.900 -0.021 0.000 1.311 171 G CA 0.276 45.355 45.100 -0.035 0.000 1.030 171 G HN 1.472 nan 8.290 nan 0.000 0.509 172 A N -0.842 121.969 122.820 -0.016 0.000 2.305 172 A HA 0.642 4.962 4.320 -0.000 0.000 0.322 172 A C -0.919 176.662 177.584 -0.005 0.000 1.187 172 A CA -0.446 51.585 52.037 -0.009 0.000 0.825 172 A CB 1.340 20.335 19.000 -0.008 0.000 1.164 172 A HN 0.747 nan 8.150 nan 0.000 0.498 173 L N 3.904 125.127 121.223 -0.000 0.000 2.280 173 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 173 L C -0.229 176.642 176.870 0.002 0.000 1.023 173 L CA -0.303 54.537 54.840 0.001 0.000 0.819 173 L CB 1.510 43.572 42.059 0.005 0.000 1.212 173 L HN 0.741 nan 8.230 nan 0.000 0.420 174 V N 2.659 122.573 119.914 0.000 0.000 2.864 174 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 174 V C -0.327 175.768 176.094 0.001 0.000 1.073 174 V CA -0.728 61.572 62.300 0.001 0.000 0.956 174 V CB 1.770 33.594 31.823 0.001 0.000 1.023 174 V HN 0.912 nan 8.190 nan 0.000 0.435 178 A N 1.011 123.833 122.820 0.003 0.000 2.832 178 A HA -0.275 4.045 4.320 -0.000 0.000 0.280 178 A C 0.104 177.691 177.584 0.003 0.000 1.464 178 A CA 1.269 53.308 52.037 0.003 0.000 0.804 178 A CB -1.895 17.108 19.000 0.004 0.000 1.020 178 A HN 0.467 nan 8.150 nan 0.000 0.563 179 Q N -1.394 118.408 119.800 0.003 0.000 2.274 179 Q HA 0.649 4.989 4.340 -0.000 0.000 0.260 179 Q C -0.072 175.929 176.000 0.003 0.000 0.974 179 Q CA -1.073 54.732 55.803 0.003 0.000 0.876 179 Q CB 1.653 30.393 28.738 0.003 0.000 1.297 179 Q HN 0.629 nan 8.270 nan 0.000 0.446 180 L N 2.618 123.843 121.223 0.003 0.000 2.499 180 L HA -0.019 4.321 4.340 -0.000 0.000 0.273 180 L C -0.031 176.841 176.870 0.004 0.000 1.195 180 L CA 0.829 55.671 54.840 0.003 0.000 0.882 180 L CB 0.787 42.846 42.059 0.001 0.000 1.133 180 L HN 0.648 nan 8.230 nan 0.000 0.483 181 V N 3.468 123.385 119.914 0.006 0.000 3.480 181 V HA 0.546 4.666 4.120 -0.000 0.000 0.263 181 V C 0.552 176.654 176.094 0.013 0.000 1.442 181 V CA 0.561 62.866 62.300 0.009 0.000 1.053 181 V CB 0.738 32.565 31.823 0.008 0.000 0.846 181 V HN 0.941 nan 8.190 nan 0.000 0.440 182 G N -0.612 108.195 108.800 0.012 0.000 2.601 182 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 182 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 182 G C -1.951 172.957 174.900 0.014 0.000 1.456 182 G CA 0.075 45.187 45.100 0.018 0.000 0.804 182 G HN 0.273 nan 8.290 nan 0.000 0.499 183 V N 0.779 120.703 119.914 0.018 0.000 2.370 183 V HA 0.551 4.671 4.120 -0.000 0.000 0.283 183 V C -0.623 175.487 176.094 0.028 0.000 1.023 183 V CA -1.183 61.123 62.300 0.011 0.000 0.857 183 V CB 1.056 32.875 31.823 -0.008 0.000 0.985 183 V HN 0.582 nan 8.190 nan 0.000 0.443 184 N N 4.717 123.430 118.700 0.022 0.000 2.497 184 N HA 0.283 5.023 4.740 -0.000 0.000 0.268 184 N C 0.486 176.033 175.510 0.061 0.000 1.171 184 N CA 0.314 53.387 53.050 0.038 0.000 0.948 184 N CB 1.804 40.301 38.487 0.017 0.000 1.069 184 N HN 0.856 nan 8.380 nan 0.000 0.460 185 S N 0.010 115.775 115.700 0.109 0.000 2.769 185 S HA 0.419 4.889 4.470 -0.000 0.000 0.258 185 S C 0.127 174.854 174.600 0.211 0.000 1.080 185 S CA -0.197 58.104 58.200 0.167 0.000 0.943 185 S CB 0.806 64.099 63.200 0.154 0.000 0.893 185 S HN 0.768 nan 8.310 nan 0.000 0.490 186 A N 1.395 124.332 122.820 0.194 0.000 2.608 186 A HA 0.785 5.105 4.320 -0.000 0.000 0.292 186 A C -1.698 176.026 177.584 0.234 0.000 1.066 186 A CA -0.866 51.294 52.037 0.205 0.000 0.676 186 A CB 0.800 19.926 19.000 0.210 0.000 1.277 186 A HN 0.514 nan 8.150 nan 0.000 0.413 187 I N -1.416 119.262 120.570 0.180 0.000 2.730 187 I HA 0.888 5.058 4.170 -0.000 0.000 0.298 187 I C 0.080 176.310 176.117 0.189 0.000 1.089 187 I CA -1.095 60.242 61.300 0.062 0.000 1.041 187 I CB 2.177 40.162 38.000 -0.024 0.000 1.235 187 I HN 0.957 nan 8.210 nan 0.000 0.423 188 A N 3.547 126.464 122.820 0.160 0.000 2.401 188 A HA 0.680 5.000 4.320 -0.000 0.000 0.259 188 A C 0.270 177.898 177.584 0.072 0.000 1.103 188 A CA 0.167 52.323 52.037 0.198 0.000 0.789 188 A CB 0.039 19.185 19.000 0.244 0.000 1.035 188 A HN 0.913 nan 8.150 nan 0.000 0.491 189 T N 0.031 114.625 114.554 0.065 0.000 2.907 189 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 189 T C -0.195 174.521 174.700 0.028 0.000 1.066 189 T CA -0.911 61.208 62.100 0.033 0.000 1.012 189 T CB 0.599 69.479 68.868 0.020 0.000 1.184 189 T HN 0.282 nan 8.240 nan 0.000 0.522 200 G N 0.658 109.456 108.800 -0.003 0.000 2.667 200 G HA2 0.593 4.553 3.960 -0.000 0.000 0.310 200 G HA3 0.593 4.553 3.960 -0.000 0.000 0.310 200 G C -0.286 174.605 174.900 -0.014 0.000 1.259 200 G CA -0.347 44.749 45.100 -0.007 0.000 1.019 200 G HN 0.887 nan 8.290 nan 0.000 0.496 201 S N -1.098 114.589 115.700 -0.021 0.000 2.593 201 S HA -0.003 4.467 4.470 -0.000 0.000 0.300 201 S C 1.099 175.679 174.600 -0.033 0.000 1.267 201 S CA 0.378 58.557 58.200 -0.035 0.000 1.065 201 S CB -0.355 62.822 63.200 -0.038 0.000 0.807 201 S HN 0.700 nan 8.310 nan 0.000 0.499 202 I N 1.858 122.402 120.570 -0.043 0.000 3.966 202 I HA 0.525 4.695 4.170 -0.000 0.000 0.324 202 I C 0.990 177.077 176.117 -0.051 0.000 1.517 202 I CA -0.182 61.096 61.300 -0.037 0.000 1.117 202 I CB 0.053 38.039 38.000 -0.024 0.000 1.190 202 I HN 0.801 nan 8.210 nan 0.000 0.466 203 G N 2.165 110.922 108.800 -0.071 0.000 2.141 203 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 203 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 203 G C -0.146 174.674 174.900 -0.132 0.000 0.982 203 G CA 0.084 45.134 45.100 -0.083 0.000 0.662 203 G HN 0.367 nan 8.290 nan 0.000 0.527 204 L N 1.262 122.375 121.223 -0.183 0.000 2.445 204 L HA 0.633 4.973 4.340 -0.000 0.000 0.252 204 L C 0.760 177.257 176.870 -0.623 0.000 1.105 204 L CA -0.247 54.403 54.840 -0.317 0.000 0.943 204 L CB 1.161 43.112 42.059 -0.181 0.000 1.277 204 L HN 0.238 nan 8.230 nan 0.000 0.465 205 G N 1.082 109.474 108.800 -0.679 0.000 2.448 205 G HA2 0.753 4.713 3.960 -0.000 0.000 0.324 205 G HA3 0.753 4.713 3.960 -0.000 0.000 0.324 205 G C -1.331 173.099 174.900 -0.782 0.000 1.203 205 G CA -0.291 44.443 45.100 -0.609 0.000 0.954 205 G HN 0.122 nan 8.290 nan 0.000 0.480 206 F N 0.497 120.453 119.950 0.010 0.000 2.540 206 F HA 0.737 5.264 4.527 -0.000 0.000 0.317 206 F C 0.402 176.212 175.800 0.016 0.000 1.104 206 F CA -1.043 56.964 58.000 0.011 0.000 0.913 206 F CB 2.609 41.615 39.000 0.010 0.000 1.170 206 F HN 0.660 nan 8.300 nan 0.000 0.450 207 A N 3.423 126.361 122.820 0.197 0.000 2.386 207 A HA 0.804 5.124 4.320 -0.000 0.000 0.311 207 A C -0.780 176.865 177.584 0.101 0.000 1.068 207 A CA -0.717 51.389 52.037 0.114 0.000 0.743 207 A CB 0.855 19.895 19.000 0.066 0.000 1.258 207 A HN 0.754 nan 8.150 nan 0.000 0.429 208 I N 3.108 123.722 120.570 0.074 0.000 2.452 208 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 208 I C -2.059 174.082 176.117 0.040 0.000 1.079 208 I CA -1.651 59.681 61.300 0.053 0.000 1.387 208 I CB 1.293 39.318 38.000 0.043 0.000 1.404 208 I HN 0.388 nan 8.210 nan 0.000 0.522 209 P HA -0.082 nan 4.420 nan 0.000 0.265 209 P C 0.869 178.181 177.300 0.019 0.000 1.193 209 P CA 0.141 63.257 63.100 0.027 0.000 0.765 209 P CB 0.801 32.516 31.700 0.025 0.000 0.823 210 V N 2.990 122.913 119.914 0.014 0.000 2.469 210 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 210 V C 1.296 177.393 176.094 0.006 0.000 1.064 210 V CA 2.232 64.537 62.300 0.008 0.000 1.066 210 V CB -0.771 31.055 31.823 0.006 0.000 0.667 210 V HN 0.460 nan 8.190 nan 0.000 0.461 211 D N -0.479 119.926 120.400 0.007 0.000 2.097 211 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 211 D C 2.258 178.560 176.300 0.003 0.000 0.989 211 D CA 1.662 55.665 54.000 0.004 0.000 0.827 211 D CB -0.290 40.513 40.800 0.005 0.000 0.966 211 D HN 0.604 nan 8.370 nan 0.000 0.456 212 Q N 0.452 120.257 119.800 0.008 0.000 2.050 212 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 212 Q C 2.276 178.279 176.000 0.006 0.000 0.980 212 Q CA 1.566 57.375 55.803 0.010 0.000 0.840 212 Q CB -0.210 28.539 28.738 0.019 0.000 0.898 212 Q HN 0.234 nan 8.270 nan 0.000 0.424 213 A N 1.456 124.281 122.820 0.008 0.000 1.892 213 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 213 A C 2.025 179.606 177.584 -0.005 0.000 1.188 213 A CA 1.955 53.994 52.037 0.002 0.000 0.631 213 A CB -0.501 18.500 19.000 0.002 0.000 0.822 213 A HN 0.244 nan 8.150 nan 0.000 0.447 214 K N -0.845 119.552 120.400 -0.005 0.000 2.044 214 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 214 K C 2.371 178.964 176.600 -0.012 0.000 1.049 214 K CA 1.002 57.284 56.287 -0.008 0.000 0.945 214 K CB -0.236 32.261 32.500 -0.006 0.000 0.724 214 K HN 0.423 nan 8.250 nan 0.000 0.440 215 R N 1.032 121.525 120.500 -0.013 0.000 2.136 215 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 215 R C 2.212 178.493 176.300 -0.032 0.000 1.131 215 R CA 2.338 58.425 56.100 -0.021 0.000 0.937 215 R CB -0.464 29.823 30.300 -0.022 0.000 0.863 215 R HN 0.270 nan 8.270 nan 0.000 0.435 216 I N 0.378 120.930 120.570 -0.031 0.000 2.179 216 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 216 I C 2.629 178.730 176.117 -0.027 0.000 1.088 216 I CA 1.372 62.650 61.300 -0.037 0.000 1.357 216 I CB -0.714 37.275 38.000 -0.019 0.000 1.051 216 I HN 0.334 nan 8.210 nan 0.000 0.409 217 A N 0.535 123.344 122.820 -0.019 0.000 2.024 217 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 217 A C 1.903 179.477 177.584 -0.017 0.000 1.164 217 A CA 1.944 53.970 52.037 -0.018 0.000 0.643 217 A CB -0.507 18.483 19.000 -0.018 0.000 0.806 217 A HN 0.377 nan 8.150 nan 0.000 0.451 218 D N -0.325 120.064 120.400 -0.019 0.000 2.123 218 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 218 D C 1.935 178.223 176.300 -0.019 0.000 0.976 218 D CA 1.273 55.263 54.000 -0.017 0.000 0.831 218 D CB -0.370 40.420 40.800 -0.016 0.000 0.974 218 D HN 0.632 nan 8.370 nan 0.000 0.469 219 E N 0.406 120.589 120.200 -0.028 0.000 2.085 219 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 219 E C 2.334 178.919 176.600 -0.024 0.000 0.994 219 E CA 0.527 56.908 56.400 -0.033 0.000 0.801 219 E CB -0.077 29.590 29.700 -0.055 0.000 0.743 219 E HN 0.264 nan 8.360 nan 0.000 0.453 220 L N 0.500 121.711 121.223 -0.021 0.000 2.093 220 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 220 L C 2.404 179.270 176.870 -0.006 0.000 1.085 220 L CA 0.901 55.735 54.840 -0.011 0.000 0.755 220 L CB -0.361 41.693 42.059 -0.008 0.000 0.904 220 L HN 0.148 nan 8.230 nan 0.000 0.435 221 I N -1.174 119.392 120.570 -0.007 0.000 2.252 221 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 221 I C 2.662 178.778 176.117 -0.002 0.000 1.102 221 I CA 0.825 62.123 61.300 -0.003 0.000 1.385 221 I CB -0.266 37.731 38.000 -0.004 0.000 1.064 221 I HN 0.127 nan 8.210 nan 0.000 0.414 222 S N 0.160 115.856 115.700 -0.006 0.000 2.380 222 S HA -0.172 4.298 4.470 -0.000 0.000 0.217 222 S C 2.006 176.604 174.600 -0.004 0.000 1.036 222 S CA 2.296 60.493 58.200 -0.005 0.000 1.050 222 S CB -0.199 62.995 63.200 -0.010 0.000 1.016 222 S HN 0.421 nan 8.310 nan 0.000 0.419 223 T N -1.048 113.503 114.554 -0.006 0.000 3.046 223 T HA 0.390 4.740 4.350 -0.000 0.000 0.242 223 T C 1.303 176.003 174.700 -0.001 0.000 1.018 223 T CA 0.772 62.869 62.100 -0.005 0.000 1.131 223 T CB 0.177 69.039 68.868 -0.010 0.000 0.904 223 T HN 0.630 nan 8.240 nan 0.000 0.459 224 G N 1.538 110.336 108.800 -0.002 0.000 2.141 224 G HA2 0.232 4.192 3.960 -0.000 0.000 0.231 224 G HA3 0.232 4.192 3.960 -0.000 0.000 0.231 224 G C 0.323 175.226 174.900 0.006 0.000 0.984 224 G CA 0.690 45.791 45.100 0.003 0.000 0.660 224 G HN 1.109 nan 8.290 nan 0.000 0.525 225 K N -2.677 117.726 120.400 0.004 0.000 10.459 225 K HA 0.755 5.075 4.320 -0.000 0.000 1.168 225 K C 0.451 177.039 176.600 -0.020 0.000 1.089 225 K CA 1.242 57.521 56.287 -0.012 0.000 0.747 225 K CB -1.367 31.118 32.500 -0.026 0.000 1.405 225 K HN 2.673 nan 8.250 nan 0.000 0.463 226 A N -1.423 121.351 122.820 -0.078 0.000 3.543 226 A HA 0.765 5.085 4.320 -0.000 0.000 0.055 226 A C 0.683 178.078 177.584 -0.314 0.000 1.305 226 A CA 2.162 54.093 52.037 -0.177 0.000 1.241 226 A CB -1.672 17.323 19.000 -0.007 0.000 0.929 226 A HN 3.628 nan 8.150 nan 0.000 0.435 227 S N 1.193 116.747 115.700 -0.243 0.000 3.162 227 S HA 0.006 4.476 4.470 -0.000 0.000 0.840 227 S C -0.672 173.677 174.600 -0.418 0.000 0.985 227 S CA 1.059 59.138 58.200 -0.201 0.000 1.295 227 S CB -1.879 61.251 63.200 -0.116 0.000 1.006 227 S HN 1.832 nan 8.310 nan 0.000 0.370 228 H N 2.708 121.778 119.070 -0.001 0.000 2.538 228 H HA 0.664 5.220 4.556 0.000 0.000 0.353 228 H C 0.726 176.053 175.328 -0.002 0.000 1.109 228 H CA -0.216 55.831 56.048 -0.002 0.000 1.192 228 H CB 1.837 31.598 29.762 -0.002 0.000 1.555 228 H HN 1.145 nan 8.280 nan 0.000 0.518 229 A N 2.673 125.547 122.820 0.090 0.000 2.548 229 A HA 0.149 4.469 4.320 -0.000 0.000 0.247 229 A C 0.585 178.203 177.584 0.057 0.000 1.067 229 A CA 0.391 52.460 52.037 0.054 0.000 0.757 229 A CB -0.007 19.014 19.000 0.035 0.000 0.996 229 A HN 0.521 nan 8.150 nan 0.000 0.504 230 S N 2.005 117.728 115.700 0.039 0.000 2.482 230 S HA 0.528 4.998 4.470 -0.000 0.000 0.303 230 S C 0.599 175.209 174.600 0.017 0.000 1.091 230 S CA -0.713 57.504 58.200 0.028 0.000 1.057 230 S CB 0.989 64.204 63.200 0.027 0.000 1.031 230 S HN 0.724 nan 8.310 nan 0.000 0.485 231 L N 4.211 125.441 121.223 0.011 0.000 2.463 231 L HA 0.326 4.666 4.340 -0.000 0.000 0.219 231 L C 1.401 178.274 176.870 0.005 0.000 1.088 231 L CA 0.929 55.773 54.840 0.007 0.000 0.849 231 L CB -0.240 41.822 42.059 0.004 0.000 1.012 231 L HN 1.084 nan 8.230 nan 0.000 0.468 232 G N 0.882 109.685 108.800 0.004 0.000 2.137 232 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 232 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 232 G C -0.016 174.884 174.900 0.000 0.000 1.002 232 G CA 0.327 45.428 45.100 0.003 0.000 0.702 232 G HN 0.468 nan 8.290 nan 0.000 0.515 233 V N -4.861 115.052 119.914 -0.001 0.000 2.914 233 V HA 1.072 5.192 4.120 -0.000 0.000 0.314 233 V C -0.316 175.775 176.094 -0.005 0.000 1.084 233 V CA 0.127 62.425 62.300 -0.003 0.000 0.963 233 V CB 1.565 33.386 31.823 -0.003 0.000 1.025 233 V HN 1.640 nan 8.190 nan 0.000 0.432 234 Q N 2.259 122.055 119.800 -0.006 0.000 2.312 234 Q HA 0.850 5.190 4.340 -0.000 0.000 0.263 234 Q C 0.115 176.111 176.000 -0.008 0.000 0.995 234 Q CA -0.259 55.539 55.803 -0.008 0.000 0.853 234 Q CB 1.333 30.066 28.738 -0.008 0.000 1.300 234 Q HN 2.809 nan 8.270 nan 0.000 0.448 235 V N -0.336 119.573 119.914 -0.009 0.000 3.316 235 V HA -0.004 4.116 4.120 -0.000 0.000 0.442 235 V C -0.678 175.409 176.094 -0.012 0.000 0.680 235 V CA 0.623 62.916 62.300 -0.011 0.000 1.944 235 V CB -2.171 29.645 31.823 -0.012 0.000 2.411 235 V HN 1.599 nan 8.190 nan 0.000 0.490 236 T N 4.640 119.188 114.554 -0.011 0.000 2.618 236 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 236 T C -0.378 174.316 174.700 -0.011 0.000 1.027 236 T CA -0.038 62.055 62.100 -0.011 0.000 1.063 236 T CB 1.723 70.585 68.868 -0.010 0.000 1.440 236 T HN 0.997 nan 8.240 nan 0.000 0.505 243 G N 0.500 109.297 108.800 -0.006 0.000 2.336 243 G HA2 0.782 4.742 3.960 -0.000 0.000 0.286 243 G HA3 0.782 4.742 3.960 -0.000 0.000 0.286 243 G C -0.146 174.749 174.900 -0.008 0.000 1.269 243 G CA 0.107 45.203 45.100 -0.007 0.000 0.873 243 G HN 2.397 nan 8.290 nan 0.000 0.494 244 A N 0.093 122.908 122.820 -0.008 0.000 2.437 244 A HA 0.715 5.035 4.320 -0.000 0.000 0.303 244 A C 0.626 178.206 177.584 -0.007 0.000 1.324 244 A CA 1.033 53.065 52.037 -0.009 0.000 0.983 244 A CB -0.819 18.175 19.000 -0.010 0.000 1.142 244 A HN 1.828 nan 8.150 nan 0.000 0.541 245 K N 3.598 123.994 120.400 -0.007 0.000 2.172 245 K HA 0.560 4.880 4.320 -0.000 0.000 0.276 245 K C -0.203 176.393 176.600 -0.006 0.000 1.013 245 K CA -0.626 55.657 56.287 -0.006 0.000 0.913 245 K CB 0.365 32.861 32.500 -0.006 0.000 1.055 245 K HN 0.628 nan 8.250 nan 0.000 0.461 246 I N 3.622 124.189 120.570 -0.005 0.000 2.363 246 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 246 I C 1.845 177.959 176.117 -0.005 0.000 1.075 246 I CA -0.328 60.969 61.300 -0.005 0.000 1.333 246 I CB -0.342 37.655 38.000 -0.004 0.000 1.415 246 I HN 0.612 nan 8.210 nan 0.000 0.502 247 V N 5.723 125.634 119.914 -0.005 0.000 2.273 247 V HA 0.022 4.142 4.120 -0.000 0.000 0.242 247 V C 1.084 177.175 176.094 -0.004 0.000 1.035 247 V CA 2.154 64.451 62.300 -0.005 0.000 1.013 247 V CB -0.413 31.407 31.823 -0.006 0.000 0.652 247 V HN 0.740 nan 8.190 nan 0.000 0.452 248 E N -1.413 118.784 120.200 -0.004 0.000 2.378 248 E HA 0.761 5.111 4.350 -0.000 0.000 0.265 248 E C -1.006 175.592 176.600 -0.003 0.000 0.932 248 E CA 0.067 56.465 56.400 -0.003 0.000 0.795 248 E CB 2.032 31.730 29.700 -0.004 0.000 1.296 248 E HN 0.684 nan 8.360 nan 0.000 0.438 254 A N -0.363 122.459 122.820 0.004 0.000 5.017 254 A HA 0.057 4.377 4.320 -0.000 0.000 0.368 254 A C 2.287 179.872 177.584 0.003 0.000 1.562 254 A CA 3.768 55.807 52.037 0.004 0.000 0.699 254 A CB -1.588 17.415 19.000 0.005 0.000 1.542 254 A HN 2.842 nan 8.150 nan 0.000 0.438 261 P HA 0.570 nan 4.420 nan 0.000 0.289 261 P C -0.280 177.019 177.300 -0.002 0.000 1.293 261 P CA -0.622 62.478 63.100 -0.001 0.000 0.897 261 P CB 1.290 32.989 31.700 -0.001 0.000 1.166 262 K N 0.729 121.128 120.400 -0.002 0.000 2.597 262 K HA 0.306 4.626 4.320 -0.000 0.000 0.228 262 K C 0.957 177.555 176.600 -0.002 0.000 1.138 262 K CA 0.858 57.143 56.287 -0.002 0.000 1.185 262 K CB -1.637 30.862 32.500 -0.002 0.000 1.195 262 K HN 0.758 nan 8.250 nan 0.000 0.237 263 G N -1.000 107.799 108.800 -0.002 0.000 2.892 263 G HA2 0.435 4.395 3.960 -0.000 0.000 0.184 263 G HA3 0.435 4.395 3.960 -0.000 0.000 0.184 263 G C 1.000 175.898 174.900 -0.002 0.000 1.238 263 G CA 0.477 45.576 45.100 -0.002 0.000 0.722 263 G HN 0.940 nan 8.290 nan 0.000 0.777 264 V N 0.571 120.483 119.914 -0.002 0.000 3.799 264 V HA 0.747 4.867 4.120 -0.000 0.000 0.273 264 V C 0.515 176.607 176.094 -0.003 0.000 0.973 264 V CA 0.291 62.590 62.300 -0.002 0.000 0.979 264 V CB 0.118 31.940 31.823 -0.002 0.000 1.242 264 V HN 1.300 nan 8.190 nan 0.000 0.426 265 V N 0.051 119.964 119.914 -0.003 0.000 2.577 265 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 265 V C -0.156 175.936 176.094 -0.003 0.000 1.042 265 V CA -0.907 61.391 62.300 -0.003 0.000 0.872 265 V CB 1.411 33.231 31.823 -0.004 0.000 0.998 265 V HN 0.799 nan 8.190 nan 0.000 0.423 266 V N 3.790 123.702 119.914 -0.004 0.000 2.953 266 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 266 V C 1.325 177.417 176.094 -0.003 0.000 1.073 266 V CA 0.856 63.154 62.300 -0.003 0.000 1.064 266 V CB 1.347 33.168 31.823 -0.004 0.000 1.047 266 V HN 1.217 nan 8.190 nan 0.000 0.478 267 T N -1.820 112.732 114.554 -0.003 0.000 3.172 267 T HA 0.364 4.714 4.350 -0.000 0.000 0.261 267 T C 0.175 174.874 174.700 -0.002 0.000 0.854 267 T CA 0.601 62.699 62.100 -0.002 0.000 0.848 267 T CB 0.000 68.867 68.868 -0.002 0.000 1.267 267 T HN 0.999 nan 8.240 nan 0.000 0.581 268 K N 0.516 120.915 120.400 -0.001 0.000 2.480 268 K HA 0.888 5.208 4.320 -0.000 0.000 0.258 268 K C -1.334 175.265 176.600 -0.001 0.000 0.990 268 K CA -0.604 55.683 56.287 -0.001 0.000 0.857 268 K CB 2.142 34.642 32.500 0.000 0.000 1.384 268 K HN 0.445 nan 8.250 nan 0.000 0.446 269 V N 2.782 122.696 119.914 -0.000 0.000 2.532 269 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 269 V C -1.292 174.803 176.094 0.001 0.000 1.036 269 V CA -0.474 61.826 62.300 0.000 0.000 0.876 269 V CB 0.607 32.430 31.823 0.000 0.000 1.012 269 V HN 1.146 nan 8.190 nan 0.000 0.432 273 P HA 0.420 nan 4.420 nan 0.000 0.271 273 P C -0.435 176.864 177.300 -0.002 0.000 1.216 273 P CA -0.406 62.694 63.100 0.000 0.000 0.771 273 P CB 0.816 32.516 31.700 0.001 0.000 0.864 274 I N 3.589 124.158 120.570 -0.003 0.000 2.330 274 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 274 I C 1.059 177.172 176.117 -0.006 0.000 1.025 274 I CA 0.143 61.440 61.300 -0.005 0.000 1.197 274 I CB 0.634 38.631 38.000 -0.006 0.000 1.358 274 I HN 0.197 nan 8.210 nan 0.000 0.467 275 N N 2.444 121.140 118.700 -0.007 0.000 2.416 275 N HA 0.021 4.761 4.740 -0.000 0.000 0.177 275 N C -0.129 175.375 175.510 -0.010 0.000 1.036 275 N CA 0.438 53.484 53.050 -0.007 0.000 0.901 275 N CB 0.246 38.730 38.487 -0.006 0.000 0.976 275 N HN 0.661 nan 8.380 nan 0.000 0.444 276 S N -2.181 113.511 115.700 -0.013 0.000 2.688 276 S HA 0.712 5.182 4.470 -0.000 0.000 0.275 276 S C 0.777 175.367 174.600 -0.017 0.000 1.175 276 S CA -0.454 57.736 58.200 -0.015 0.000 0.818 276 S CB 1.072 64.260 63.200 -0.020 0.000 1.157 276 S HN -0.016 nan 8.310 nan 0.000 0.482 277 A N 1.013 123.822 122.820 -0.018 0.000 1.873 277 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 277 A C 1.613 179.183 177.584 -0.023 0.000 1.193 277 A CA 2.370 54.395 52.037 -0.019 0.000 0.629 277 A CB -1.463 17.526 19.000 -0.019 0.000 0.826 277 A HN 0.824 nan 8.150 nan 0.000 0.447 278 D N -0.073 120.309 120.400 -0.029 0.000 2.123 278 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 278 D C 2.220 178.498 176.300 -0.036 0.000 0.992 278 D CA 1.613 55.590 54.000 -0.038 0.000 0.833 278 D CB -0.488 40.283 40.800 -0.049 0.000 0.954 278 D HN 0.447 nan 8.370 nan 0.000 0.455 279 A N 0.512 123.314 122.820 -0.031 0.000 1.902 279 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 279 A C 2.143 179.715 177.584 -0.019 0.000 1.181 279 A CA 1.109 53.131 52.037 -0.026 0.000 0.623 279 A CB -0.730 18.259 19.000 -0.019 0.000 0.818 279 A HN 0.254 nan 8.150 nan 0.000 0.443 280 L N 0.102 121.315 121.223 -0.016 0.000 2.017 280 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 280 L C 2.423 179.286 176.870 -0.012 0.000 1.073 280 L CA 2.111 56.944 54.840 -0.012 0.000 0.745 280 L CB -0.612 41.441 42.059 -0.010 0.000 0.894 280 L HN 0.174 nan 8.230 nan 0.000 0.432 281 V N 0.118 120.022 119.914 -0.018 0.000 2.343 281 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 281 V C 2.783 178.866 176.094 -0.018 0.000 1.051 281 V CA 1.662 63.950 62.300 -0.020 0.000 1.036 281 V CB -1.626 30.181 31.823 -0.028 0.000 0.654 281 V HN 0.601 nan 8.190 nan 0.000 0.451 282 A N 0.141 122.947 122.820 -0.024 0.000 1.898 282 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 282 A C 2.449 180.028 177.584 -0.009 0.000 1.181 282 A CA 1.839 53.863 52.037 -0.022 0.000 0.620 282 A CB -0.836 18.143 19.000 -0.036 0.000 0.819 282 A HN 0.576 nan 8.150 nan 0.000 0.442 283 A N -0.434 122.381 122.820 -0.008 0.000 1.986 283 A HA -0.000 4.320 4.320 -0.000 0.000 0.220 283 A C 2.169 179.756 177.584 0.005 0.000 1.171 283 A CA 1.833 53.870 52.037 -0.001 0.000 0.640 283 A CB -0.894 18.105 19.000 -0.002 0.000 0.811 283 A HN 0.334 nan 8.150 nan 0.000 0.451 284 V N -1.114 118.804 119.914 0.006 0.000 2.245 284 V HA -0.229 3.891 4.120 -0.000 0.000 0.233 284 V C 1.760 177.869 176.094 0.025 0.000 1.028 284 V CA 1.936 64.244 62.300 0.013 0.000 0.991 284 V CB -0.760 31.069 31.823 0.011 0.000 0.640 284 V HN 0.719 nan 8.190 nan 0.000 0.461 285 R N -0.529 119.996 120.500 0.043 0.000 3.913 285 R HA -0.212 4.128 4.340 -0.000 0.000 0.308 285 R C 1.289 177.609 176.300 0.032 0.000 1.225 285 R CA 0.883 57.011 56.100 0.047 0.000 0.869 285 R CB -1.619 28.697 30.300 0.026 0.000 1.266 285 R HN 0.619 nan 8.270 nan 0.000 0.534 286 S N -1.262 114.455 115.700 0.028 0.000 2.728 286 S HA 0.261 4.731 4.470 -0.000 0.000 0.257 286 S C 0.109 174.722 174.600 0.023 0.000 1.060 286 S CA -0.309 57.904 58.200 0.021 0.000 1.126 286 S CB 0.709 63.916 63.200 0.012 0.000 1.099 286 S HN 0.281 nan 8.310 nan 0.000 0.617 287 K N 0.002 120.419 120.400 0.028 0.000 2.533 287 K HA 0.736 5.056 4.320 -0.000 0.000 0.284 287 K C -1.613 174.994 176.600 0.011 0.000 1.025 287 K CA -0.683 55.613 56.287 0.016 0.000 0.900 287 K CB 1.967 34.474 32.500 0.012 0.000 1.519 287 K HN 0.104 nan 8.250 nan 0.000 0.432 288 A N 1.549 124.368 122.820 -0.003 0.000 2.317 288 A HA 0.620 4.940 4.320 -0.000 0.000 0.327 288 A C -2.580 174.999 177.584 -0.008 0.000 1.178 288 A CA -1.682 50.345 52.037 -0.017 0.000 0.817 288 A CB 0.343 19.328 19.000 -0.025 0.000 1.189 288 A HN 0.313 nan 8.150 nan 0.000 0.489 289 P HA 0.297 nan 4.420 nan 0.000 0.262 289 P C 0.975 178.272 177.300 -0.004 0.000 1.182 289 P CA 1.878 64.977 63.100 -0.003 0.000 0.761 289 P CB 0.633 32.329 31.700 -0.006 0.000 0.795 290 G N 1.055 109.855 108.800 -0.000 0.000 2.184 290 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.206 290 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.206 290 G C 0.433 175.333 174.900 -0.000 0.000 0.995 290 G CA -0.038 45.062 45.100 -0.001 0.000 0.651 290 G HN 0.825 nan 8.290 nan 0.000 0.511 312 G N 1.535 110.340 108.800 0.008 0.000 2.527 312 G HA2 0.499 4.459 3.960 -0.000 0.000 0.279 312 G HA3 0.499 4.459 3.960 -0.000 0.000 0.279 312 G C -0.031 174.877 174.900 0.014 0.000 1.374 312 G CA 0.596 45.702 45.100 0.009 0.000 1.053 312 G HN 0.518 nan 8.290 nan 0.000 0.539 313 K N -2.035 118.374 120.400 0.015 0.000 2.306 313 K HA 0.958 5.278 4.320 -0.000 0.000 0.236 313 K C 0.578 177.199 176.600 0.035 0.000 1.013 313 K CA 0.575 56.875 56.287 0.021 0.000 0.857 313 K CB 0.797 33.303 32.500 0.010 0.000 1.214 313 K HN 2.629 nan 8.250 nan 0.000 0.449 314 A N 0.000 122.854 122.820 0.057 0.000 2.254 314 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 314 A CA 0.000 52.079 52.037 0.070 0.000 0.836 314 A CB 0.000 19.027 19.000 0.045 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486