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_A DATA FIRST_RESID 6 DATA SEQUENCE GSVEQVAAKV VPSVVXLETD LXXXXEEGSG IILSAEGLIL TNNHVIAAAA DATA SEQUENCE XXXXXXXXPK TTVTFSDGRT APFTVVGADP TSDIAVVRVQ GVSGLTPISL DATA SEQUENCE GSSSDLRVGQ PVLAIGSPLG LEGTVTTGIV SALNRPVSTX XXXXXXNTVL DATA SEQUENCE DAIQTDAAIN PGNSGGALVN XNAQLVGVNS AIATLXXXXX XXQSGSIGLG DATA SEQUENCE FAIPVDQAKR IADELISTGK ASHASLGVQV TNDKDTLGAK IVEVVAGGAA DATA SEQUENCE ANAGVPKGVV VTKVDDRPIN SADALVAAVR SKAPGATVAL TFQDPSGGSR DATA SEQUENCE TVQVTLGKA 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 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.901 174.900 0.001 0.000 0.946 6 G CA 0.000 45.101 45.100 0.001 0.000 0.502 7 S N 0.079 115.780 115.700 0.001 0.000 2.585 7 S HA 0.342 4.812 4.470 -0.001 0.000 0.273 7 S C 1.914 176.514 174.600 0.001 0.000 1.339 7 S CA -0.067 58.134 58.200 0.001 0.000 1.028 7 S CB 1.372 64.573 63.200 0.001 0.000 0.906 7 S HN 0.207 nan 8.310 nan 0.000 0.528 8 V N 3.944 123.858 119.914 0.000 0.000 2.343 8 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 8 V C 2.074 178.169 176.094 0.001 0.000 1.051 8 V CA 2.020 64.320 62.300 -0.000 0.000 1.036 8 V CB -0.926 30.896 31.823 -0.001 0.000 0.654 8 V HN 0.791 nan 8.190 nan 0.000 0.451 9 E N 0.439 120.640 120.200 0.001 0.000 2.106 9 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 9 E C 2.494 179.096 176.600 0.002 0.000 0.984 9 E CA 1.578 57.979 56.400 0.002 0.000 0.806 9 E CB -0.547 29.154 29.700 0.002 0.000 0.750 9 E HN 0.740 nan 8.360 nan 0.000 0.458 10 Q N 0.649 120.450 119.800 0.002 0.000 2.079 10 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 10 Q C 2.461 178.463 176.000 0.003 0.000 0.974 10 Q CA 1.720 57.524 55.803 0.003 0.000 0.840 10 Q CB -1.072 27.667 28.738 0.002 0.000 0.898 10 Q HN 0.224 nan 8.270 nan 0.000 0.430 11 V N 0.998 120.914 119.914 0.003 0.000 2.295 11 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 11 V C 2.881 178.978 176.094 0.004 0.000 1.049 11 V CA 1.745 64.047 62.300 0.003 0.000 1.024 11 V CB -1.203 30.622 31.823 0.002 0.000 0.648 11 V HN 0.746 nan 8.190 nan 0.000 0.447 12 A N 0.232 123.055 122.820 0.004 0.000 1.892 12 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 12 A C 2.418 180.006 177.584 0.007 0.000 1.188 12 A CA 2.544 54.584 52.037 0.005 0.000 0.631 12 A CB -0.891 18.111 19.000 0.004 0.000 0.822 12 A HN 0.606 nan 8.150 nan 0.000 0.447 13 A N -0.859 121.965 122.820 0.007 0.000 1.930 13 A HA 0.106 4.426 4.320 -0.001 0.000 0.217 13 A C 2.367 179.957 177.584 0.009 0.000 1.175 13 A CA 2.624 54.666 52.037 0.008 0.000 0.627 13 A CB -0.801 18.202 19.000 0.006 0.000 0.815 13 A HN 0.722 nan 8.150 nan 0.000 0.443 14 K N -0.811 119.594 120.400 0.008 0.000 2.062 14 K HA 0.145 4.464 4.320 -0.001 0.000 0.205 14 K C 1.958 178.564 176.600 0.011 0.000 1.051 14 K CA 1.633 57.924 56.287 0.008 0.000 0.941 14 K CB -1.128 31.375 32.500 0.006 0.000 0.719 14 K HN 0.294 nan 8.250 nan 0.000 0.440 15 V N 0.359 120.279 119.914 0.011 0.000 2.725 15 V HA -0.097 4.022 4.120 -0.001 0.000 0.247 15 V C 2.380 178.485 176.094 0.017 0.000 1.058 15 V CA 0.806 63.114 62.300 0.012 0.000 1.080 15 V CB 0.666 32.494 31.823 0.009 0.000 0.713 15 V HN 0.336 nan 8.190 nan 0.000 0.465 16 V N 0.946 120.870 119.914 0.017 0.000 2.380 16 V HA -0.187 3.932 4.120 -0.001 0.000 0.251 16 V C 0.017 176.133 176.094 0.036 0.000 1.063 16 V CA 2.614 64.927 62.300 0.022 0.000 1.055 16 V CB -1.481 30.353 31.823 0.018 0.000 0.657 16 V HN 0.517 nan 8.190 nan 0.000 0.455 17 P HA -0.068 nan 4.420 nan 0.000 0.222 17 P C 1.557 178.904 177.300 0.078 0.000 1.147 17 P CA 1.292 64.427 63.100 0.058 0.000 0.790 17 P CB -0.041 31.680 31.700 0.036 0.000 0.780 18 S N -1.375 114.359 115.700 0.055 0.000 2.593 18 S HA 0.097 4.566 4.470 -0.001 0.000 0.217 18 S C 0.681 175.310 174.600 0.049 0.000 0.966 18 S CA 0.142 58.375 58.200 0.055 0.000 0.914 18 S CB -0.156 63.063 63.200 0.032 0.000 0.776 18 S HN -0.085 nan 8.310 nan 0.000 0.523 19 V N 1.086 121.026 119.914 0.045 0.000 2.680 19 V HA 0.619 4.738 4.120 -0.001 0.000 0.309 19 V C -0.061 176.035 176.094 0.003 0.000 1.052 19 V CA -0.558 61.750 62.300 0.013 0.000 0.908 19 V CB 1.936 33.760 31.823 0.001 0.000 1.001 19 V HN 0.005 nan 8.190 nan 0.000 0.431 23 E N 1.087 121.389 120.200 0.170 0.000 2.272 23 E HA 0.568 4.917 4.350 -0.001 0.000 0.269 23 E C -1.320 175.363 176.600 0.139 0.000 0.877 23 E CA -0.719 55.750 56.400 0.114 0.000 0.755 23 E CB 2.935 32.663 29.700 0.046 0.000 1.192 23 E HN 0.376 nan 8.360 nan 0.000 0.422 24 T N 1.751 116.367 114.554 0.102 0.000 2.772 24 T HA 0.153 4.502 4.350 -0.001 0.000 0.288 24 T C -0.812 173.892 174.700 0.006 0.000 0.994 24 T CA -0.649 61.478 62.100 0.046 0.000 0.951 24 T CB 0.655 69.585 68.868 0.103 0.000 0.933 24 T HN 0.303 nan 8.240 nan 0.000 0.447 25 D N 3.900 124.281 120.400 -0.031 0.000 2.494 25 D HA 0.499 5.138 4.640 -0.001 0.000 0.217 25 D C -0.195 176.091 176.300 -0.023 0.000 1.153 25 D CA -0.005 53.981 54.000 -0.024 0.000 0.954 25 D CB 0.179 40.961 40.800 -0.030 0.000 1.034 25 D HN 0.471 nan 8.370 nan 0.000 0.518 32 E N 3.031 123.253 120.200 0.037 0.000 2.210 32 E HA 0.723 5.072 4.350 -0.001 0.000 0.266 32 E C -0.926 175.679 176.600 0.008 0.000 0.883 32 E CA -0.476 55.938 56.400 0.023 0.000 0.761 32 E CB 1.532 31.243 29.700 0.018 0.000 1.156 32 E HN 0.653 nan 8.360 nan 0.000 0.412 33 G N 1.991 110.779 108.800 -0.020 0.000 2.871 33 G HA2 0.531 4.490 3.960 -0.001 0.000 0.282 33 G HA3 0.531 4.490 3.960 -0.001 0.000 0.282 33 G C -1.122 173.740 174.900 -0.064 0.000 1.212 33 G CA -0.384 44.690 45.100 -0.043 0.000 0.812 33 G HN 0.446 nan 8.290 nan 0.000 0.547 34 S N -1.807 113.842 115.700 -0.086 0.000 2.634 34 S HA 0.906 5.376 4.470 -0.001 0.000 0.296 34 S C -0.092 174.433 174.600 -0.125 0.000 1.104 34 S CA -0.055 58.091 58.200 -0.090 0.000 0.920 34 S CB 1.839 65.005 63.200 -0.057 0.000 1.111 34 S HN 1.392 nan 8.310 nan 0.000 0.493 35 G N -0.083 108.643 108.800 -0.123 0.000 2.727 35 G HA2 0.745 4.704 3.960 -0.001 0.000 0.289 35 G HA3 0.745 4.704 3.960 -0.001 0.000 0.289 35 G C -1.954 172.899 174.900 -0.079 0.000 1.418 35 G CA -0.641 44.384 45.100 -0.126 0.000 0.818 35 G HN 0.599 nan 8.290 nan 0.000 0.486 36 I N 0.690 121.223 120.570 -0.061 0.000 2.500 36 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 36 I C -0.237 175.874 176.117 -0.009 0.000 1.063 36 I CA -0.505 60.780 61.300 -0.025 0.000 1.062 36 I CB 2.157 40.145 38.000 -0.021 0.000 1.223 36 I HN 0.289 nan 8.210 nan 0.000 0.435 37 I N 6.517 127.101 120.570 0.023 0.000 2.664 37 I HA -0.026 4.143 4.170 -0.001 0.000 0.284 37 I C 1.087 177.219 176.117 0.025 0.000 1.154 37 I CA 0.392 61.719 61.300 0.046 0.000 1.402 37 I CB 0.399 38.452 38.000 0.089 0.000 1.395 37 I HN 0.645 nan 8.210 nan 0.000 0.545 38 L N 4.976 126.210 121.223 0.017 0.000 2.253 38 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 38 L C 1.013 177.891 176.870 0.014 0.000 1.078 38 L CA 0.513 55.360 54.840 0.011 0.000 0.805 38 L CB -0.190 41.873 42.059 0.005 0.000 0.963 38 L HN 0.763 nan 8.230 nan 0.000 0.459 39 S N -1.846 113.865 115.700 0.019 0.000 2.570 39 S HA 0.607 5.076 4.470 -0.001 0.000 0.286 39 S C 0.477 175.087 174.600 0.017 0.000 1.099 39 S CA -0.240 57.969 58.200 0.015 0.000 0.913 39 S CB 2.179 65.387 63.200 0.013 0.000 1.085 39 S HN 0.041 nan 8.310 nan 0.000 0.480 40 A N 0.846 123.670 122.820 0.007 0.000 2.019 40 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 40 A C 1.862 179.445 177.584 -0.002 0.000 1.164 40 A CA 1.708 53.743 52.037 -0.002 0.000 0.644 40 A CB -1.069 17.925 19.000 -0.010 0.000 0.805 40 A HN 1.058 nan 8.150 nan 0.000 0.449 41 E N -0.720 119.483 120.200 0.006 0.000 2.409 41 E HA 0.137 4.486 4.350 -0.001 0.000 0.198 41 E C 1.030 177.643 176.600 0.022 0.000 1.024 41 E CA 1.062 57.467 56.400 0.009 0.000 0.861 41 E CB -0.392 29.313 29.700 0.009 0.000 0.788 41 E HN 0.782 nan 8.360 nan 0.000 0.521 42 G N 0.116 108.936 108.800 0.034 0.000 2.143 42 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.175 42 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.175 42 G C -0.109 174.832 174.900 0.069 0.000 1.004 42 G CA -0.009 45.131 45.100 0.065 0.000 0.671 42 G HN 0.174 nan 8.290 nan 0.000 0.512 43 L N 0.800 122.050 121.223 0.045 0.000 2.349 43 L HA 0.660 4.999 4.340 -0.001 0.000 0.275 43 L C 0.585 177.468 176.870 0.021 0.000 1.115 43 L CA -0.381 54.477 54.840 0.029 0.000 0.820 43 L CB 1.068 43.137 42.059 0.017 0.000 1.135 43 L HN 0.104 nan 8.230 nan 0.000 0.445 44 I N 3.838 124.404 120.570 -0.007 0.000 2.498 44 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 44 I C -0.701 175.372 176.117 -0.072 0.000 1.032 44 I CA -0.717 60.559 61.300 -0.040 0.000 1.073 44 I CB 2.316 40.270 38.000 -0.076 0.000 1.251 44 I HN 0.345 nan 8.210 nan 0.000 0.426 45 L N 6.133 127.319 121.223 -0.063 0.000 2.312 45 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 45 L C -0.075 176.737 176.870 -0.097 0.000 1.070 45 L CA 0.878 55.680 54.840 -0.064 0.000 0.805 45 L CB 1.491 43.528 42.059 -0.037 0.000 1.174 45 L HN 0.728 nan 8.230 nan 0.000 0.434 46 T N 2.469 116.958 114.554 -0.109 0.000 2.647 46 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 46 T C -1.005 173.623 174.700 -0.119 0.000 1.126 46 T CA -0.799 61.218 62.100 -0.138 0.000 1.040 46 T CB 1.027 69.767 68.868 -0.212 0.000 1.472 46 T HN 0.626 nan 8.240 nan 0.000 0.500 47 N N 2.335 120.934 118.700 -0.168 0.000 2.518 47 N HA 0.227 4.967 4.740 -0.001 0.000 0.283 47 N C 0.819 176.223 175.510 -0.176 0.000 1.119 47 N CA -0.177 52.772 53.050 -0.168 0.000 0.983 47 N CB 1.225 39.541 38.487 -0.284 0.000 1.139 47 N HN 0.704 nan 8.380 nan 0.000 0.465 48 N N 1.233 119.897 118.700 -0.060 0.000 2.137 48 N HA -0.236 4.503 4.740 -0.001 0.000 0.190 48 N C 1.557 177.058 175.510 -0.016 0.000 1.017 48 N CA 1.571 54.610 53.050 -0.019 0.000 0.859 48 N CB -0.095 38.413 38.487 0.034 0.000 1.002 48 N HN 0.650 nan 8.380 nan 0.000 0.428 49 H N -1.478 117.592 119.070 -0.000 0.000 2.529 49 H HA 0.068 4.623 4.556 -0.001 0.000 0.277 49 H C 1.651 176.985 175.328 0.010 0.000 0.999 49 H CA 0.914 56.966 56.048 0.006 0.000 1.256 49 H CB -0.270 29.495 29.762 0.005 0.000 1.402 49 H HN 0.114 nan 8.280 nan 0.000 0.566 50 V N 2.102 121.732 119.914 -0.474 0.000 2.427 50 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 50 V C 2.242 178.287 176.094 -0.082 0.000 1.051 50 V CA 1.877 64.017 62.300 -0.268 0.000 1.048 50 V CB -0.420 31.208 31.823 -0.325 0.000 0.666 50 V HN 0.566 nan 8.190 nan 0.000 0.456 51 I N -1.993 118.537 120.570 -0.067 0.000 4.025 51 I HA 0.561 4.731 4.170 -0.001 0.000 0.336 51 I C 1.868 178.035 176.117 0.083 0.000 1.390 51 I CA 0.433 61.759 61.300 0.044 0.000 1.099 51 I CB -0.485 37.498 38.000 -0.029 0.000 1.049 51 I HN -0.051 nan 8.210 nan 0.000 0.394 52 A N 1.919 124.772 122.820 0.056 0.000 1.873 52 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 52 A C 2.544 180.165 177.584 0.062 0.000 1.193 52 A CA 2.450 54.522 52.037 0.060 0.000 0.629 52 A CB -1.175 17.864 19.000 0.064 0.000 0.826 52 A HN 0.620 nan 8.150 nan 0.000 0.447 53 A N -0.665 122.193 122.820 0.064 0.000 2.076 53 A HA 0.343 4.662 4.320 -0.001 0.000 0.220 53 A C 1.510 179.122 177.584 0.047 0.000 1.160 53 A CA 1.448 53.515 52.037 0.050 0.000 0.653 53 A CB -0.951 18.076 19.000 0.045 0.000 0.801 53 A HN 1.181 nan 8.150 nan 0.000 0.455 54 A N -1.162 121.705 122.820 0.079 0.000 2.271 54 A HA 0.725 5.044 4.320 -0.001 0.000 0.288 54 A C 0.442 178.068 177.584 0.069 0.000 1.094 54 A CA 0.113 52.192 52.037 0.069 0.000 0.828 54 A CB 0.353 19.434 19.000 0.135 0.000 1.091 54 A HN 1.250 nan 8.150 nan 0.000 0.493 65 K N 0.554 120.898 120.400 -0.093 0.000 2.382 65 K HA 0.623 4.942 4.320 -0.001 0.000 0.275 65 K C 0.538 177.025 176.600 -0.188 0.000 1.009 65 K CA 0.504 56.720 56.287 -0.119 0.000 0.970 65 K CB -0.252 32.202 32.500 -0.076 0.000 0.934 65 K HN 0.841 nan 8.250 nan 0.000 0.479 66 T N -1.736 112.633 114.554 -0.308 0.000 2.924 66 T HA 0.780 5.129 4.350 -0.001 0.000 0.291 66 T C -0.294 174.219 174.700 -0.313 0.000 1.045 66 T CA -0.624 61.156 62.100 -0.533 0.000 1.015 66 T CB 1.764 69.784 68.868 -1.414 0.000 1.103 66 T HN 0.493 nan 8.240 nan 0.000 0.496 67 T N 1.358 115.851 114.554 -0.102 0.000 3.293 67 T HA 0.445 4.795 4.350 -0.001 0.000 0.320 67 T C -0.680 174.093 174.700 0.121 0.000 0.995 67 T CA -0.663 61.450 62.100 0.022 0.000 1.041 67 T CB 1.247 70.116 68.868 0.002 0.000 1.058 67 T HN 0.689 nan 8.240 nan 0.000 0.453 68 V N 3.572 123.526 119.914 0.067 0.000 2.407 68 V HA 0.474 4.594 4.120 -0.001 0.000 0.278 68 V C 0.412 176.304 176.094 -0.336 0.000 1.037 68 V CA -0.499 61.700 62.300 -0.168 0.000 0.900 68 V CB 1.312 32.943 31.823 -0.321 0.000 0.983 68 V HN 0.970 nan 8.190 nan 0.000 0.459 69 T N 6.054 120.404 114.554 -0.339 0.000 2.756 69 T HA 0.587 4.936 4.350 -0.001 0.000 0.290 69 T C -0.401 174.113 174.700 -0.309 0.000 0.985 69 T CA -0.063 61.901 62.100 -0.228 0.000 0.955 69 T CB 0.303 69.122 68.868 -0.082 0.000 0.930 69 T HN 0.287 nan 8.240 nan 0.000 0.451 70 F N 1.611 121.573 119.950 0.019 0.000 2.371 70 F HA 0.248 4.774 4.527 -0.001 0.000 0.329 70 F C 2.167 177.973 175.800 0.009 0.000 1.107 70 F CA -0.638 57.370 58.000 0.012 0.000 1.137 70 F CB 1.054 40.062 39.000 0.013 0.000 1.214 70 F HN 0.651 nan 8.300 nan 0.000 0.536 71 S N -0.310 115.500 115.700 0.182 0.000 2.402 71 S HA -0.285 4.184 4.470 -0.001 0.000 0.233 71 S C 1.538 176.192 174.600 0.090 0.000 1.030 71 S CA 1.607 59.867 58.200 0.099 0.000 1.003 71 S CB -0.537 62.709 63.200 0.075 0.000 0.813 71 S HN 0.786 nan 8.310 nan 0.000 0.477 72 D N 2.588 123.056 120.400 0.112 0.000 3.866 72 D HA -0.170 4.469 4.640 -0.001 0.000 0.210 72 D C 1.119 177.463 176.300 0.073 0.000 1.279 72 D CA 1.959 56.014 54.000 0.092 0.000 0.868 72 D CB -1.103 39.767 40.800 0.117 0.000 0.938 72 D HN 0.661 nan 8.370 nan 0.000 0.571 73 G N 0.399 109.247 108.800 0.081 0.000 3.286 73 G HA2 0.293 4.252 3.960 -0.001 0.000 0.303 73 G HA3 0.293 4.252 3.960 -0.001 0.000 0.303 73 G C -0.036 174.939 174.900 0.126 0.000 0.974 73 G CA -0.503 44.666 45.100 0.115 0.000 1.635 73 G HN 0.074 nan 8.290 nan 0.000 0.535 74 R N 0.516 121.110 120.500 0.156 0.000 2.802 74 R HA 0.197 4.537 4.340 -0.001 0.000 0.264 74 R C -0.032 176.464 176.300 0.327 0.000 0.996 74 R CA 0.576 56.789 56.100 0.189 0.000 1.123 74 R CB 0.389 30.767 30.300 0.129 0.000 0.996 74 R HN 0.317 nan 8.270 nan 0.000 0.444 75 T N -0.230 114.482 114.554 0.263 0.000 2.900 75 T HA 0.679 5.029 4.350 -0.001 0.000 0.295 75 T C -1.474 173.373 174.700 0.246 0.000 1.044 75 T CA -0.454 61.772 62.100 0.209 0.000 0.995 75 T CB 1.762 70.689 68.868 0.098 0.000 1.072 75 T HN 0.697 nan 8.240 nan 0.000 0.473 76 A N 4.064 127.020 122.820 0.226 0.000 2.574 76 A HA 0.870 5.189 4.320 -0.001 0.000 0.297 76 A C -3.058 174.601 177.584 0.125 0.000 1.062 76 A CA -1.579 50.581 52.037 0.205 0.000 0.686 76 A CB 1.486 20.682 19.000 0.327 0.000 1.285 76 A HN 0.536 nan 8.150 nan 0.000 0.403 77 P HA 0.484 nan 4.420 nan 0.000 0.274 77 P C -0.851 176.501 177.300 0.087 0.000 1.231 77 P CA 0.078 63.178 63.100 -0.001 0.000 0.790 77 P CB 0.322 31.994 31.700 -0.046 0.000 0.951 78 F N -1.167 118.786 119.950 0.007 0.000 2.492 78 F HA 0.726 5.252 4.527 -0.001 0.000 0.327 78 F C -0.079 175.724 175.800 0.005 0.000 1.079 78 F CA -1.091 56.913 58.000 0.007 0.000 0.967 78 F CB 1.239 40.234 39.000 -0.010 0.000 1.169 78 F HN 0.258 nan 8.300 nan 0.000 0.472 79 T N 2.377 117.097 114.554 0.277 0.000 2.823 79 T HA 0.577 4.926 4.350 -0.001 0.000 0.279 79 T C -0.770 174.096 174.700 0.276 0.000 0.998 79 T CA -0.596 61.619 62.100 0.192 0.000 0.994 79 T CB 1.099 70.022 68.868 0.093 0.000 0.960 79 T HN 0.700 nan 8.240 nan 0.000 0.448 80 V N 5.893 125.942 119.914 0.225 0.000 2.585 80 V HA 0.107 4.226 4.120 -0.001 0.000 0.296 80 V C 1.325 177.470 176.094 0.085 0.000 1.035 80 V CA 0.023 62.416 62.300 0.154 0.000 1.084 80 V CB 1.111 33.014 31.823 0.133 0.000 0.953 80 V HN 0.928 nan 8.190 nan 0.000 0.483 81 V N 3.715 123.663 119.914 0.055 0.000 2.672 81 V HA 0.463 4.582 4.120 -0.001 0.000 0.242 81 V C 1.038 177.148 176.094 0.027 0.000 1.059 81 V CA 1.498 63.820 62.300 0.037 0.000 1.081 81 V CB 0.202 32.041 31.823 0.026 0.000 0.752 81 V HN 1.032 nan 8.190 nan 0.000 0.472 82 G N -2.160 106.654 108.800 0.022 0.000 2.561 82 G HA2 0.532 4.491 3.960 -0.001 0.000 0.310 82 G HA3 0.532 4.491 3.960 -0.001 0.000 0.310 82 G C 0.395 175.307 174.900 0.020 0.000 1.292 82 G CA 0.254 45.367 45.100 0.022 0.000 0.811 82 G HN 0.169 nan 8.290 nan 0.000 0.482 83 A N -0.156 122.680 122.820 0.026 0.000 1.849 83 A HA 0.032 4.352 4.320 -0.001 0.000 0.216 83 A C 1.253 178.858 177.584 0.035 0.000 1.225 83 A CA 2.345 54.403 52.037 0.035 0.000 0.653 83 A CB -0.957 18.070 19.000 0.046 0.000 0.844 83 A HN 0.675 nan 8.150 nan 0.000 0.453 84 D N -0.120 120.305 120.400 0.042 0.000 2.416 84 D HA 0.322 4.961 4.640 -0.001 0.000 0.240 84 D C -1.777 174.552 176.300 0.048 0.000 1.250 84 D CA -1.625 52.415 54.000 0.066 0.000 0.967 84 D CB 0.715 41.577 40.800 0.103 0.000 1.059 84 D HN 0.060 nan 8.370 nan 0.000 0.512 85 P HA -0.192 nan 4.420 nan 0.000 0.216 85 P C 1.374 178.667 177.300 -0.012 0.000 1.153 85 P CA 1.511 64.622 63.100 0.018 0.000 0.858 85 P CB 0.058 31.766 31.700 0.014 0.000 0.789 86 T N -4.858 109.660 114.554 -0.061 0.000 2.942 86 T HA -0.019 4.330 4.350 -0.001 0.000 0.265 86 T C 2.084 176.726 174.700 -0.097 0.000 1.062 86 T CA 1.262 63.281 62.100 -0.136 0.000 1.139 86 T CB -1.193 67.481 68.868 -0.323 0.000 0.883 86 T HN -0.086 nan 8.240 nan 0.000 0.468 87 S N 1.018 116.692 115.700 -0.044 0.000 2.368 87 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 87 S C 1.070 175.682 174.600 0.020 0.000 1.030 87 S CA 1.427 59.634 58.200 0.012 0.000 0.999 87 S CB -0.954 62.279 63.200 0.055 0.000 0.844 87 S HN 0.722 nan 8.310 nan 0.000 0.459 88 D N -0.310 120.106 120.400 0.027 0.000 2.945 88 D HA -0.146 4.493 4.640 -0.001 0.000 0.225 88 D C -0.812 175.510 176.300 0.036 0.000 1.158 88 D CA 0.422 54.454 54.000 0.054 0.000 0.805 88 D CB -1.317 39.541 40.800 0.095 0.000 1.098 88 D HN 0.236 nan 8.370 nan 0.000 0.426 89 I N 0.127 120.712 120.570 0.025 0.000 2.437 89 I HA 0.742 4.911 4.170 -0.001 0.000 0.298 89 I C 0.922 177.038 176.117 -0.001 0.000 0.984 89 I CA -0.727 60.578 61.300 0.008 0.000 1.214 89 I CB 1.144 39.154 38.000 0.017 0.000 1.365 89 I HN 0.154 nan 8.210 nan 0.000 0.469 90 A N 5.731 128.534 122.820 -0.029 0.000 2.532 90 A HA 0.879 5.199 4.320 -0.001 0.000 0.290 90 A C -1.405 176.147 177.584 -0.052 0.000 1.143 90 A CA -0.514 51.502 52.037 -0.035 0.000 0.728 90 A CB 1.973 20.943 19.000 -0.050 0.000 1.317 90 A HN 0.347 nan 8.150 nan 0.000 0.414 91 V N 0.391 120.279 119.914 -0.044 0.000 2.577 91 V HA 0.625 4.744 4.120 -0.001 0.000 0.303 91 V C -0.559 175.507 176.094 -0.047 0.000 1.042 91 V CA -0.487 61.785 62.300 -0.046 0.000 0.872 91 V CB 1.284 33.096 31.823 -0.018 0.000 0.998 91 V HN 0.775 nan 8.190 nan 0.000 0.423 92 V N 4.523 124.387 119.914 -0.084 0.000 3.046 92 V HA 0.740 4.859 4.120 -0.001 0.000 0.316 92 V C -0.387 175.703 176.094 -0.005 0.000 1.104 92 V CA -0.841 61.417 62.300 -0.071 0.000 1.006 92 V CB 2.592 34.198 31.823 -0.362 0.000 1.058 92 V HN 0.937 nan 8.190 nan 0.000 0.440 93 R N 1.153 121.705 120.500 0.085 0.000 2.673 93 R HA 0.777 5.116 4.340 -0.001 0.000 0.281 93 R C -2.254 174.138 176.300 0.153 0.000 0.991 93 R CA -0.372 55.786 56.100 0.097 0.000 0.896 93 R CB 2.193 32.541 30.300 0.079 0.000 1.201 93 R HN 0.496 nan 8.270 nan 0.000 0.457 94 V N 4.090 124.092 119.914 0.146 0.000 2.513 94 V HA 0.380 4.499 4.120 -0.001 0.000 0.299 94 V C -0.707 175.453 176.094 0.111 0.000 1.035 94 V CA -0.475 61.929 62.300 0.173 0.000 0.889 94 V CB 1.956 33.945 31.823 0.275 0.000 0.988 94 V HN 0.772 nan 8.190 nan 0.000 0.440 95 Q N 2.801 122.656 119.800 0.092 0.000 2.312 95 Q HA 0.468 4.807 4.340 -0.001 0.000 0.263 95 Q C 0.727 176.750 176.000 0.038 0.000 0.995 95 Q CA 0.009 55.845 55.803 0.056 0.000 0.853 95 Q CB 1.868 30.633 28.738 0.045 0.000 1.300 95 Q HN 1.137 nan 8.270 nan 0.000 0.448 96 G N 1.261 110.072 108.800 0.019 0.000 2.338 96 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.296 96 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.296 96 G C -0.226 174.666 174.900 -0.015 0.000 1.040 96 G CA 0.626 45.727 45.100 0.002 0.000 1.004 96 G HN 0.489 nan 8.290 nan 0.000 0.509 97 V N 0.172 120.065 119.914 -0.035 0.000 2.357 97 V HA 0.847 4.966 4.120 -0.001 0.000 0.284 97 V C 0.509 176.528 176.094 -0.125 0.000 1.018 97 V CA 0.213 62.451 62.300 -0.102 0.000 0.841 97 V CB 1.476 33.188 31.823 -0.184 0.000 0.991 97 V HN 1.233 nan 8.190 nan 0.000 0.437 98 S N 4.390 120.023 115.700 -0.111 0.000 2.652 98 S HA 0.756 5.226 4.470 -0.001 0.000 0.270 98 S C 1.096 175.622 174.600 -0.122 0.000 1.243 98 S CA 0.108 58.254 58.200 -0.091 0.000 0.999 98 S CB 1.229 64.391 63.200 -0.064 0.000 0.973 98 S HN 2.628 nan 8.310 nan 0.000 0.544 99 G N -0.553 108.191 108.800 -0.092 0.000 2.136 99 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.242 99 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.242 99 G C -0.279 174.558 174.900 -0.105 0.000 0.989 99 G CA 0.026 45.073 45.100 -0.088 0.000 0.682 99 G HN 0.621 nan 8.290 nan 0.000 0.522 100 L N 1.344 122.498 121.223 -0.115 0.000 2.417 100 L HA 0.548 4.887 4.340 -0.001 0.000 0.268 100 L C 0.909 177.757 176.870 -0.037 0.000 1.158 100 L CA 0.302 55.083 54.840 -0.099 0.000 0.819 100 L CB 1.187 43.193 42.059 -0.089 0.000 1.112 100 L HN 0.156 nan 8.230 nan 0.000 0.458 101 T N 4.208 118.757 114.554 -0.009 0.000 2.821 101 T HA 0.383 4.732 4.350 -0.001 0.000 0.307 101 T C -2.485 172.227 174.700 0.020 0.000 1.034 101 T CA -1.285 60.818 62.100 0.005 0.000 0.953 101 T CB 1.116 69.989 68.868 0.009 0.000 0.968 101 T HN 0.360 nan 8.240 nan 0.000 0.462 102 P HA 0.263 nan 4.420 nan 0.000 0.271 102 P C -0.103 177.206 177.300 0.015 0.000 1.216 102 P CA -0.538 62.573 63.100 0.019 0.000 0.776 102 P CB 1.085 32.792 31.700 0.013 0.000 0.881 103 I N 1.845 122.424 120.570 0.015 0.000 2.612 103 I HA 0.104 4.273 4.170 -0.001 0.000 0.295 103 I C 0.526 176.649 176.117 0.009 0.000 1.011 103 I CA -0.170 61.137 61.300 0.012 0.000 1.326 103 I CB 1.081 39.087 38.000 0.010 0.000 1.427 103 I HN 0.391 nan 8.210 nan 0.000 0.537 104 S N 6.786 122.490 115.700 0.007 0.000 2.585 104 S HA 0.545 5.014 4.470 -0.001 0.000 0.277 104 S C -0.501 174.103 174.600 0.006 0.000 1.241 104 S CA -0.902 57.301 58.200 0.006 0.000 1.041 104 S CB 1.104 64.307 63.200 0.005 0.000 0.987 104 S HN 0.459 nan 8.310 nan 0.000 0.512 105 L N 2.334 123.560 121.223 0.005 0.000 2.289 105 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 105 L C 1.083 177.956 176.870 0.006 0.000 1.049 105 L CA -0.661 54.182 54.840 0.005 0.000 0.804 105 L CB 0.988 43.050 42.059 0.005 0.000 1.195 105 L HN 0.955 nan 8.230 nan 0.000 0.428 106 G N 1.180 109.984 108.800 0.006 0.000 2.531 106 G HA2 0.355 4.314 3.960 -0.001 0.000 0.281 106 G HA3 0.355 4.314 3.960 -0.001 0.000 0.281 106 G C -0.803 174.101 174.900 0.007 0.000 1.382 106 G CA -0.329 44.775 45.100 0.006 0.000 1.045 106 G HN 0.454 nan 8.290 nan 0.000 0.533 107 S N -1.570 114.134 115.700 0.008 0.000 2.478 107 S HA 0.419 4.888 4.470 -0.001 0.000 0.312 107 S C 1.192 175.798 174.600 0.010 0.000 1.094 107 S CA -0.036 58.169 58.200 0.008 0.000 1.081 107 S CB 1.450 64.654 63.200 0.007 0.000 1.007 107 S HN 0.799 nan 8.310 nan 0.000 0.475 108 S N 2.846 118.553 115.700 0.012 0.000 2.501 108 S HA -0.063 4.406 4.470 -0.001 0.000 0.220 108 S C 2.007 176.616 174.600 0.014 0.000 0.997 108 S CA 0.822 59.030 58.200 0.014 0.000 0.919 108 S CB -0.386 62.824 63.200 0.017 0.000 0.778 108 S HN 0.801 nan 8.310 nan 0.000 0.523 109 S N 2.277 117.984 115.700 0.012 0.000 2.419 109 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 109 S C 1.148 175.755 174.600 0.010 0.000 1.019 109 S CA 1.363 59.569 58.200 0.011 0.000 0.982 109 S CB -0.656 62.550 63.200 0.010 0.000 0.789 109 S HN 0.467 nan 8.310 nan 0.000 0.490 110 D N 0.798 121.204 120.400 0.009 0.000 2.277 110 D HA 0.181 4.820 4.640 -0.001 0.000 0.208 110 D C 0.230 176.535 176.300 0.009 0.000 0.962 110 D CA 0.041 54.047 54.000 0.008 0.000 0.865 110 D CB -0.474 40.330 40.800 0.007 0.000 0.939 110 D HN 0.300 nan 8.370 nan 0.000 0.510 111 L N 1.819 123.049 121.223 0.011 0.000 2.578 111 L HA -0.004 4.335 4.340 -0.001 0.000 0.279 111 L C 0.473 177.351 176.870 0.013 0.000 1.227 111 L CA 0.856 55.704 54.840 0.012 0.000 0.900 111 L CB -0.008 42.061 42.059 0.016 0.000 1.144 111 L HN -0.151 nan 8.230 nan 0.000 0.496 112 R N 2.445 122.952 120.500 0.011 0.000 2.686 112 R HA 0.462 4.802 4.340 -0.001 0.000 0.283 112 R C -1.108 175.198 176.300 0.011 0.000 0.978 112 R CA -1.054 55.053 56.100 0.011 0.000 0.897 112 R CB 1.551 31.856 30.300 0.008 0.000 1.192 112 R HN 0.272 nan 8.270 nan 0.000 0.457 113 V N 1.998 121.920 119.914 0.012 0.000 2.617 113 V HA 0.152 4.271 4.120 -0.001 0.000 0.304 113 V C 1.546 177.644 176.094 0.007 0.000 1.040 113 V CA 2.005 64.312 62.300 0.011 0.000 1.149 113 V CB 0.698 32.529 31.823 0.013 0.000 0.914 113 V HN 1.082 nan 8.190 nan 0.000 0.487 114 G N 3.214 112.017 108.800 0.004 0.000 2.213 114 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.236 114 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.236 114 G C 0.336 175.237 174.900 0.001 0.000 0.991 114 G CA 0.294 45.395 45.100 0.002 0.000 0.629 114 G HN 0.850 nan 8.290 nan 0.000 0.517 115 Q N 2.186 121.987 119.800 0.002 0.000 2.313 115 Q HA 0.441 4.780 4.340 -0.001 0.000 0.266 115 Q C -2.161 173.839 176.000 -0.000 0.000 0.989 115 Q CA -1.434 54.370 55.803 0.002 0.000 0.890 115 Q CB 0.952 29.692 28.738 0.004 0.000 1.200 115 Q HN 0.295 nan 8.270 nan 0.000 0.396 116 P HA 0.022 nan 4.420 nan 0.000 0.276 116 P C -1.034 176.265 177.300 -0.003 0.000 1.235 116 P CA -0.038 63.060 63.100 -0.003 0.000 0.772 116 P CB 0.899 32.597 31.700 -0.003 0.000 0.871 117 V N 1.638 121.549 119.914 -0.005 0.000 2.962 117 V HA 0.583 4.702 4.120 -0.001 0.000 0.313 117 V C -0.430 175.660 176.094 -0.007 0.000 1.099 117 V CA -1.196 61.101 62.300 -0.005 0.000 0.971 117 V CB 2.135 33.955 31.823 -0.005 0.000 1.028 117 V HN 0.250 nan 8.190 nan 0.000 0.430 118 L N 2.639 123.859 121.223 -0.005 0.000 2.307 118 L HA 0.841 5.180 4.340 -0.001 0.000 0.284 118 L C 0.429 177.295 176.870 -0.007 0.000 1.023 118 L CA -0.688 54.148 54.840 -0.006 0.000 0.810 118 L CB 1.707 43.764 42.059 -0.003 0.000 1.231 118 L HN 0.954 nan 8.230 nan 0.000 0.423 119 A N 4.132 126.946 122.820 -0.010 0.000 2.290 119 A HA 0.697 5.017 4.320 -0.001 0.000 0.310 119 A C -0.765 176.814 177.584 -0.008 0.000 1.202 119 A CA -0.348 51.683 52.037 -0.010 0.000 0.837 119 A CB 0.919 19.909 19.000 -0.017 0.000 1.139 119 A HN 0.623 nan 8.150 nan 0.000 0.509 120 I N 1.639 122.205 120.570 -0.007 0.000 2.499 120 I HA 0.849 5.018 4.170 -0.001 0.000 0.288 120 I C 0.064 176.175 176.117 -0.010 0.000 1.048 120 I CA 0.530 61.827 61.300 -0.006 0.000 1.062 120 I CB 1.801 39.800 38.000 -0.002 0.000 1.238 120 I HN 1.093 nan 8.210 nan 0.000 0.426 121 G N 3.598 112.392 108.800 -0.011 0.000 2.364 121 G HA2 0.336 4.295 3.960 -0.001 0.000 0.286 121 G HA3 0.336 4.295 3.960 -0.001 0.000 0.286 121 G C -1.306 173.585 174.900 -0.015 0.000 1.241 121 G CA -0.387 44.704 45.100 -0.016 0.000 0.887 121 G HN 0.468 nan 8.290 nan 0.000 0.484 122 S N 2.696 118.386 115.700 -0.017 0.000 2.256 122 S HA 0.432 4.901 4.470 -0.001 0.000 0.210 122 S C -2.569 172.027 174.600 -0.006 0.000 1.329 122 S CA -0.759 57.433 58.200 -0.014 0.000 1.267 122 S CB 0.984 64.171 63.200 -0.022 0.000 1.086 122 S HN 0.478 nan 8.310 nan 0.000 0.468 123 P HA 0.111 nan 4.420 nan 0.000 0.267 123 P C 0.468 177.769 177.300 0.002 0.000 1.205 123 P CA 0.188 63.289 63.100 0.001 0.000 0.765 123 P CB 0.268 31.967 31.700 -0.001 0.000 0.828 124 L N 1.358 122.585 121.223 0.006 0.000 3.839 124 L HA -0.305 4.035 4.340 -0.001 0.000 0.416 124 L C 1.173 178.045 176.870 0.004 0.000 1.195 124 L CA 0.694 55.538 54.840 0.006 0.000 0.946 124 L CB -2.916 39.145 42.059 0.004 0.000 1.891 124 L HN 0.814 nan 8.230 nan 0.000 0.963 125 G N -0.418 108.383 108.800 0.003 0.000 2.148 125 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.254 125 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.254 125 G C 0.195 175.094 174.900 -0.001 0.000 0.981 125 G CA 0.356 45.456 45.100 0.000 0.000 0.670 125 G HN 0.401 nan 8.290 nan 0.000 0.528 126 L N 1.416 122.638 121.223 -0.001 0.000 2.387 126 L HA 0.275 4.615 4.340 -0.001 0.000 0.267 126 L C 0.981 177.849 176.870 -0.003 0.000 1.197 126 L CA -0.623 54.216 54.840 -0.001 0.000 1.070 126 L CB 0.451 42.510 42.059 -0.001 0.000 1.349 126 L HN 0.146 nan 8.230 nan 0.000 0.422 127 E N 2.294 122.491 120.200 -0.004 0.000 2.502 127 E HA -0.042 4.308 4.350 -0.001 0.000 0.261 127 E C 1.130 177.729 176.600 -0.002 0.000 0.974 127 E CA 1.088 57.484 56.400 -0.007 0.000 0.936 127 E CB 0.850 30.547 29.700 -0.004 0.000 0.926 127 E HN 0.750 nan 8.360 nan 0.000 0.459 128 G N 3.730 112.529 108.800 -0.003 0.000 2.198 128 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 128 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 128 G C 0.372 175.273 174.900 0.001 0.000 1.025 128 G CA 0.683 45.784 45.100 0.002 0.000 0.769 128 G HN 0.529 nan 8.290 nan 0.000 0.507 129 T N 0.303 114.856 114.554 -0.002 0.000 2.834 129 T HA 0.419 4.769 4.350 -0.001 0.000 0.298 129 T C 0.538 175.236 174.700 -0.004 0.000 0.966 129 T CA 0.054 62.152 62.100 -0.003 0.000 1.141 129 T CB 1.896 70.761 68.868 -0.004 0.000 0.905 129 T HN 0.398 nan 8.240 nan 0.000 0.535 130 V N 5.249 125.161 119.914 -0.003 0.000 2.384 130 V HA 0.544 4.663 4.120 -0.001 0.000 0.287 130 V C 0.542 176.632 176.094 -0.006 0.000 1.020 130 V CA -0.823 61.475 62.300 -0.004 0.000 0.850 130 V CB 1.476 33.299 31.823 -0.001 0.000 0.987 130 V HN 1.099 nan 8.190 nan 0.000 0.436 131 T N 0.625 115.174 114.554 -0.009 0.000 2.908 131 T HA 0.663 5.012 4.350 -0.001 0.000 0.290 131 T C -0.368 174.324 174.700 -0.013 0.000 1.034 131 T CA -0.712 61.381 62.100 -0.012 0.000 1.010 131 T CB 2.005 70.864 68.868 -0.016 0.000 1.068 131 T HN 0.536 nan 8.240 nan 0.000 0.481 132 T N 0.039 114.585 114.554 -0.014 0.000 2.885 132 T HA 0.814 5.163 4.350 -0.001 0.000 0.285 132 T C 0.044 174.734 174.700 -0.017 0.000 1.019 132 T CA 0.316 62.408 62.100 -0.013 0.000 1.010 132 T CB 0.884 69.746 68.868 -0.010 0.000 1.022 132 T HN 1.291 nan 8.240 nan 0.000 0.466 133 G N 2.280 111.070 108.800 -0.017 0.000 2.428 133 G HA2 0.561 4.521 3.960 -0.001 0.000 0.305 133 G HA3 0.561 4.521 3.960 -0.001 0.000 0.305 133 G C -1.564 173.326 174.900 -0.017 0.000 1.260 133 G CA -0.300 44.788 45.100 -0.021 0.000 0.853 133 G HN 1.057 nan 8.290 nan 0.000 0.480 134 I N -2.193 118.366 120.570 -0.019 0.000 3.002 134 I HA 0.808 4.977 4.170 -0.001 0.000 0.310 134 I C -0.474 175.635 176.117 -0.014 0.000 1.087 134 I CA -1.445 59.848 61.300 -0.013 0.000 1.017 134 I CB 2.210 40.204 38.000 -0.010 0.000 1.226 134 I HN 0.307 nan 8.210 nan 0.000 0.443 135 V N 3.784 123.695 119.914 -0.005 0.000 2.421 135 V HA 0.051 4.171 4.120 -0.001 0.000 0.271 135 V C 1.083 177.178 176.094 0.002 0.000 1.031 135 V CA 0.499 62.800 62.300 0.002 0.000 1.032 135 V CB 0.367 32.196 31.823 0.009 0.000 1.009 135 V HN 0.942 nan 8.190 nan 0.000 0.477 136 S N 3.344 119.043 115.700 -0.002 0.000 2.406 136 S HA 0.390 4.859 4.470 -0.001 0.000 0.224 136 S C 0.648 175.261 174.600 0.021 0.000 1.030 136 S CA 0.809 59.010 58.200 0.001 0.000 0.958 136 S CB 0.293 63.481 63.200 -0.019 0.000 0.811 136 S HN 0.985 nan 8.310 nan 0.000 0.489 137 A N 0.100 122.943 122.820 0.039 0.000 2.608 137 A HA 0.734 5.053 4.320 -0.001 0.000 0.292 137 A C -1.762 175.861 177.584 0.064 0.000 1.066 137 A CA -0.707 51.363 52.037 0.055 0.000 0.676 137 A CB 0.749 19.795 19.000 0.078 0.000 1.277 137 A HN 0.199 nan 8.150 nan 0.000 0.413 138 L N 0.193 121.448 121.223 0.053 0.000 2.301 138 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 138 L C 0.182 177.078 176.870 0.044 0.000 1.016 138 L CA -0.854 54.015 54.840 0.049 0.000 0.821 138 L CB 1.637 43.717 42.059 0.034 0.000 1.346 138 L HN 0.964 nan 8.230 nan 0.000 0.429 139 N N 0.220 118.942 118.700 0.037 0.000 2.727 139 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 139 N C -0.449 175.067 175.510 0.009 0.000 1.048 139 N CA 0.296 53.357 53.050 0.019 0.000 0.714 139 N CB -0.963 37.533 38.487 0.015 0.000 0.959 139 N HN 0.357 nan 8.380 nan 0.000 0.544 140 R N 1.184 121.693 120.500 0.016 0.000 2.267 140 R HA 0.304 4.643 4.340 -0.001 0.000 0.319 140 R C -2.561 173.675 176.300 -0.106 0.000 1.067 140 R CA -1.944 54.143 56.100 -0.022 0.000 0.936 140 R CB 0.671 30.993 30.300 0.037 0.000 1.006 140 R HN -0.011 nan 8.270 nan 0.000 0.452 141 P HA 0.076 nan 4.420 nan 0.000 0.276 141 P C -1.121 176.041 177.300 -0.229 0.000 1.264 141 P CA -0.141 62.880 63.100 -0.132 0.000 0.769 141 P CB 1.110 32.760 31.700 -0.084 0.000 0.840 142 V N 3.617 123.366 119.914 -0.275 0.000 2.407 142 V HA 0.131 4.250 4.120 -0.001 0.000 0.291 142 V C 1.069 177.032 176.094 -0.219 0.000 1.018 142 V CA -0.120 61.950 62.300 -0.383 0.000 0.842 142 V CB 1.596 32.979 31.823 -0.733 0.000 0.996 142 V HN 0.503 nan 8.190 nan 0.000 0.426 143 S N 2.004 117.604 115.700 -0.167 0.000 2.593 143 S HA 0.140 4.609 4.470 -0.001 0.000 0.217 143 S C 0.648 175.197 174.600 -0.085 0.000 0.966 143 S CA -0.015 58.121 58.200 -0.107 0.000 0.914 143 S CB 0.276 63.428 63.200 -0.080 0.000 0.776 143 S HN 0.687 nan 8.310 nan 0.000 0.523 153 T N -0.521 114.002 114.554 -0.051 0.000 3.146 153 T HA 0.358 4.708 4.350 -0.001 0.000 0.235 153 T C 0.540 175.202 174.700 -0.063 0.000 0.985 153 T CA 1.392 63.459 62.100 -0.055 0.000 1.265 153 T CB 0.005 68.842 68.868 -0.052 0.000 0.946 153 T HN 0.712 nan 8.240 nan 0.000 0.418 154 V N 3.646 123.521 119.914 -0.065 0.000 2.347 154 V HA 0.450 4.569 4.120 -0.001 0.000 0.280 154 V C -0.358 175.696 176.094 -0.067 0.000 1.021 154 V CA -0.801 61.456 62.300 -0.073 0.000 0.847 154 V CB 0.898 32.681 31.823 -0.068 0.000 0.990 154 V HN 0.333 nan 8.190 nan 0.000 0.444 155 L N 3.201 124.373 121.223 -0.085 0.000 2.399 155 L HA 0.531 4.870 4.340 -0.001 0.000 0.266 155 L C -0.026 176.801 176.870 -0.072 0.000 1.114 155 L CA -0.407 54.393 54.840 -0.067 0.000 0.804 155 L CB 0.961 42.978 42.059 -0.069 0.000 1.146 155 L HN 0.589 nan 8.230 nan 0.000 0.451 156 D N 1.717 122.095 120.400 -0.037 0.000 2.479 156 D HA 0.480 5.119 4.640 -0.001 0.000 0.247 156 D C -0.493 175.806 176.300 -0.002 0.000 1.119 156 D CA -0.139 53.845 54.000 -0.027 0.000 0.922 156 D CB 0.938 41.732 40.800 -0.010 0.000 1.014 156 D HN 0.596 nan 8.370 nan 0.000 0.510 157 A N 3.350 126.167 122.820 -0.005 0.000 2.312 157 A HA 0.618 4.937 4.320 -0.001 0.000 0.328 157 A C 0.016 177.670 177.584 0.117 0.000 1.158 157 A CA -0.733 51.344 52.037 0.067 0.000 0.821 157 A CB 0.561 19.610 19.000 0.082 0.000 1.170 157 A HN 0.607 nan 8.150 nan 0.000 0.490 158 I N 1.296 121.943 120.570 0.127 0.000 2.496 158 I HA 0.144 4.314 4.170 -0.001 0.000 0.285 158 I C 0.704 176.933 176.117 0.187 0.000 1.080 158 I CA 0.284 61.658 61.300 0.123 0.000 1.404 158 I CB 0.832 38.875 38.000 0.072 0.000 1.403 158 I HN 0.713 nan 8.210 nan 0.000 0.539 159 Q N 5.448 125.342 119.800 0.158 0.000 2.256 159 Q HA 0.535 4.874 4.340 -0.001 0.000 0.257 159 Q C -1.243 174.735 176.000 -0.037 0.000 0.936 159 Q CA -0.535 55.313 55.803 0.075 0.000 0.903 159 Q CB 1.419 30.251 28.738 0.156 0.000 1.263 159 Q HN 0.776 nan 8.270 nan 0.000 0.440 160 T N 1.183 115.656 114.554 -0.135 0.000 2.903 160 T HA 0.155 4.504 4.350 -0.001 0.000 0.299 160 T C 0.037 174.656 174.700 -0.135 0.000 1.093 160 T CA -0.832 61.209 62.100 -0.100 0.000 1.002 160 T CB 1.371 70.193 68.868 -0.077 0.000 1.127 160 T HN 0.479 nan 8.240 nan 0.000 0.488 161 D N 1.417 121.765 120.400 -0.086 0.000 2.149 161 D HA 0.025 4.664 4.640 -0.001 0.000 0.198 161 D C 1.299 177.562 176.300 -0.062 0.000 0.990 161 D CA 1.044 55.002 54.000 -0.071 0.000 0.839 161 D CB -0.403 40.372 40.800 -0.042 0.000 0.948 161 D HN 0.887 nan 8.370 nan 0.000 0.460 162 A N 0.434 123.222 122.820 -0.053 0.000 2.580 162 A HA 0.292 4.611 4.320 -0.001 0.000 0.244 162 A C 0.495 178.049 177.584 -0.050 0.000 1.045 162 A CA 0.479 52.491 52.037 -0.042 0.000 0.761 162 A CB -0.116 18.863 19.000 -0.034 0.000 0.962 162 A HN 0.244 nan 8.150 nan 0.000 0.512 163 A N 3.306 126.102 122.820 -0.039 0.000 2.537 163 A HA 0.448 4.767 4.320 -0.001 0.000 0.260 163 A C 0.082 177.643 177.584 -0.038 0.000 1.082 163 A CA 0.364 52.377 52.037 -0.040 0.000 0.765 163 A CB -0.482 18.502 19.000 -0.027 0.000 1.019 163 A HN 0.745 nan 8.150 nan 0.000 0.507 164 I N 3.628 124.169 120.570 -0.048 0.000 2.465 164 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 164 I C -0.096 176.005 176.117 -0.027 0.000 1.014 164 I CA -0.437 60.841 61.300 -0.036 0.000 1.093 164 I CB 1.975 39.947 38.000 -0.047 0.000 1.267 164 I HN 0.672 nan 8.210 nan 0.000 0.431 165 N N 5.138 123.832 118.700 -0.010 0.000 2.571 165 N HA 0.471 5.210 4.740 -0.001 0.000 0.273 165 N C -2.772 172.746 175.510 0.014 0.000 1.340 165 N CA -1.656 51.394 53.050 -0.001 0.000 0.789 165 N CB 2.068 40.553 38.487 -0.003 0.000 1.514 165 N HN 0.097 nan 8.380 nan 0.000 0.499 166 P HA 0.026 nan 4.420 nan 0.000 0.258 166 P C 0.670 177.987 177.300 0.028 0.000 1.172 166 P CA 1.270 64.388 63.100 0.031 0.000 0.762 166 P CB -0.037 31.677 31.700 0.023 0.000 0.764 167 G N 3.675 112.498 108.800 0.038 0.000 2.259 167 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 167 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 167 G C 1.291 176.197 174.900 0.010 0.000 1.001 167 G CA -0.138 44.974 45.100 0.020 0.000 0.627 167 G HN 0.495 nan 8.290 nan 0.000 0.501 168 N N 1.042 119.752 118.700 0.017 0.000 2.396 168 N HA 0.029 4.768 4.740 -0.001 0.000 0.180 168 N C 0.814 176.331 175.510 0.012 0.000 1.028 168 N CA 0.935 53.990 53.050 0.008 0.000 0.893 168 N CB -0.071 38.420 38.487 0.007 0.000 0.967 168 N HN 0.461 nan 8.380 nan 0.000 0.440 169 S N -0.238 115.485 115.700 0.038 0.000 2.575 169 S HA 0.207 4.676 4.470 -0.001 0.000 0.295 169 S C 1.401 175.968 174.600 -0.054 0.000 1.267 169 S CA 0.591 58.815 58.200 0.040 0.000 1.074 169 S CB 0.582 63.877 63.200 0.160 0.000 0.829 169 S HN 0.565 nan 8.310 nan 0.000 0.497 170 G N 2.279 111.048 108.800 -0.052 0.000 2.179 170 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.260 170 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.260 170 G C 0.397 175.261 174.900 -0.060 0.000 0.977 170 G CA -0.050 45.001 45.100 -0.081 0.000 0.641 170 G HN 1.111 nan 8.290 nan 0.000 0.533 171 G N -0.339 108.438 108.800 -0.038 0.000 2.532 171 G HA2 0.769 4.728 3.960 -0.001 0.000 0.291 171 G HA3 0.769 4.728 3.960 -0.001 0.000 0.291 171 G C 0.275 175.166 174.900 -0.015 0.000 1.349 171 G CA 0.253 45.335 45.100 -0.030 0.000 1.038 171 G HN 1.505 nan 8.290 nan 0.000 0.518 172 A N -0.808 122.005 122.820 -0.011 0.000 2.301 172 A HA 0.594 4.913 4.320 -0.001 0.000 0.298 172 A C -0.714 176.869 177.584 -0.001 0.000 1.185 172 A CA -0.377 51.657 52.037 -0.005 0.000 0.830 172 A CB 1.024 20.022 19.000 -0.003 0.000 1.112 172 A HN 0.635 nan 8.150 nan 0.000 0.508 173 L N 4.259 125.483 121.223 0.003 0.000 2.272 173 L HA 0.633 4.972 4.340 -0.001 0.000 0.289 173 L C -0.148 176.724 176.870 0.003 0.000 1.032 173 L CA -0.188 54.654 54.840 0.003 0.000 0.810 173 L CB 1.527 43.590 42.059 0.007 0.000 1.205 173 L HN 0.725 nan 8.230 nan 0.000 0.422 174 V N 3.024 122.939 119.914 0.002 0.000 2.769 174 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 174 V C -0.389 175.706 176.094 0.002 0.000 1.061 174 V CA -0.741 61.561 62.300 0.003 0.000 0.931 174 V CB 1.808 33.633 31.823 0.003 0.000 1.010 174 V HN 0.923 nan 8.190 nan 0.000 0.433 178 A N 0.193 123.015 122.820 0.003 0.000 2.771 178 A HA -0.279 4.040 4.320 -0.001 0.000 0.294 178 A C -0.021 177.566 177.584 0.005 0.000 1.500 178 A CA 1.451 53.490 52.037 0.004 0.000 0.829 178 A CB -1.949 17.054 19.000 0.004 0.000 0.998 178 A HN 0.531 nan 8.150 nan 0.000 0.526 179 Q N -1.511 118.292 119.800 0.005 0.000 2.274 179 Q HA 0.632 4.971 4.340 -0.001 0.000 0.260 179 Q C -0.107 175.896 176.000 0.005 0.000 0.974 179 Q CA -1.106 54.700 55.803 0.005 0.000 0.876 179 Q CB 1.672 30.413 28.738 0.005 0.000 1.297 179 Q HN 0.640 nan 8.270 nan 0.000 0.446 180 L N 2.696 123.922 121.223 0.006 0.000 2.499 180 L HA -0.041 4.298 4.340 -0.001 0.000 0.273 180 L C -0.024 176.850 176.870 0.007 0.000 1.195 180 L CA 0.831 55.674 54.840 0.006 0.000 0.882 180 L CB 0.703 42.765 42.059 0.005 0.000 1.133 180 L HN 0.635 nan 8.230 nan 0.000 0.483 181 V N 3.699 123.618 119.914 0.009 0.000 3.480 181 V HA 0.544 4.663 4.120 -0.001 0.000 0.263 181 V C 0.643 176.747 176.094 0.016 0.000 1.442 181 V CA 0.610 62.917 62.300 0.012 0.000 1.053 181 V CB 0.731 32.560 31.823 0.010 0.000 0.846 181 V HN 0.946 nan 8.190 nan 0.000 0.440 182 G N -0.706 108.104 108.800 0.016 0.000 2.623 182 G HA2 0.501 4.460 3.960 -0.001 0.000 0.290 182 G HA3 0.501 4.460 3.960 -0.001 0.000 0.290 182 G C -1.982 172.928 174.900 0.018 0.000 1.437 182 G CA 0.108 45.221 45.100 0.022 0.000 0.798 182 G HN 0.308 nan 8.290 nan 0.000 0.488 183 V N 0.513 120.441 119.914 0.023 0.000 2.378 183 V HA 0.542 4.662 4.120 -0.001 0.000 0.288 183 V C -0.827 175.288 176.094 0.034 0.000 1.016 183 V CA -1.216 61.095 62.300 0.017 0.000 0.840 183 V CB 1.074 32.900 31.823 0.004 0.000 0.994 183 V HN 0.570 nan 8.190 nan 0.000 0.431 184 N N 4.761 123.477 118.700 0.028 0.000 2.452 184 N HA 0.260 5.000 4.740 -0.001 0.000 0.266 184 N C 0.531 176.082 175.510 0.068 0.000 1.209 184 N CA 0.328 53.404 53.050 0.043 0.000 0.929 184 N CB 1.802 40.301 38.487 0.020 0.000 1.063 184 N HN 0.833 nan 8.380 nan 0.000 0.472 185 S N 0.176 115.943 115.700 0.111 0.000 2.818 185 S HA 0.417 4.886 4.470 -0.001 0.000 0.251 185 S C 0.221 174.927 174.600 0.178 0.000 1.083 185 S CA -0.138 58.157 58.200 0.158 0.000 0.871 185 S CB 0.756 64.039 63.200 0.140 0.000 0.831 185 S HN 0.760 nan 8.310 nan 0.000 0.470 186 A N 1.276 124.203 122.820 0.179 0.000 2.610 186 A HA 0.810 5.130 4.320 -0.001 0.000 0.291 186 A C -1.661 176.069 177.584 0.244 0.000 1.086 186 A CA -0.863 51.288 52.037 0.192 0.000 0.677 186 A CB 0.831 19.942 19.000 0.184 0.000 1.278 186 A HN 0.472 nan 8.150 nan 0.000 0.414 187 I N -2.061 118.629 120.570 0.201 0.000 2.969 187 I HA 0.898 5.067 4.170 -0.001 0.000 0.307 187 I C -0.029 176.215 176.117 0.211 0.000 1.149 187 I CA -1.193 60.166 61.300 0.097 0.000 1.008 187 I CB 2.199 40.193 38.000 -0.010 0.000 1.232 187 I HN 0.942 nan 8.210 nan 0.000 0.435 188 A N 2.709 125.636 122.820 0.178 0.000 2.331 188 A HA 0.794 5.113 4.320 -0.001 0.000 0.283 188 A C 0.101 177.729 177.584 0.073 0.000 1.142 188 A CA 0.062 52.219 52.037 0.200 0.000 0.812 188 A CB 0.221 19.366 19.000 0.242 0.000 1.074 188 A HN 0.926 nan 8.150 nan 0.000 0.497 189 T N -0.045 114.546 114.554 0.062 0.000 2.838 189 T HA 0.663 5.012 4.350 -0.001 0.000 0.292 189 T C -0.088 174.630 174.700 0.029 0.000 1.113 189 T CA -0.964 61.155 62.100 0.032 0.000 1.008 189 T CB 0.450 69.329 68.868 0.019 0.000 1.259 189 T HN 0.306 nan 8.240 nan 0.000 0.520 199 S N 0.540 116.242 115.700 0.004 0.000 2.537 199 S HA 0.682 5.151 4.470 -0.001 0.000 0.275 199 S C 0.515 175.116 174.600 0.002 0.000 1.272 199 S CA 0.146 58.348 58.200 0.003 0.000 1.050 199 S CB 1.151 64.354 63.200 0.005 0.000 0.961 199 S HN 0.903 nan 8.310 nan 0.000 0.496 200 G N 1.054 109.853 108.800 -0.001 0.000 2.531 200 G HA2 0.440 4.399 3.960 -0.001 0.000 0.313 200 G HA3 0.440 4.399 3.960 -0.001 0.000 0.313 200 G C -0.280 174.613 174.900 -0.012 0.000 1.238 200 G CA -0.584 44.513 45.100 -0.005 0.000 0.994 200 G HN 0.648 nan 8.290 nan 0.000 0.493 201 S N -0.911 114.778 115.700 -0.018 0.000 2.575 201 S HA -0.004 4.465 4.470 -0.001 0.000 0.295 201 S C 1.240 175.821 174.600 -0.031 0.000 1.267 201 S CA -0.053 58.129 58.200 -0.032 0.000 1.074 201 S CB -0.398 62.781 63.200 -0.035 0.000 0.829 201 S HN 0.604 nan 8.310 nan 0.000 0.497 202 I N 2.430 122.976 120.570 -0.040 0.000 3.927 202 I HA 0.514 4.683 4.170 -0.001 0.000 0.332 202 I C 1.174 177.261 176.117 -0.050 0.000 1.485 202 I CA -0.142 61.137 61.300 -0.035 0.000 1.131 202 I CB -0.232 37.754 38.000 -0.023 0.000 1.092 202 I HN 0.798 nan 8.210 nan 0.000 0.410 203 G N 2.191 110.950 108.800 -0.068 0.000 2.159 203 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.256 203 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.256 203 G C -0.037 174.787 174.900 -0.127 0.000 0.977 203 G CA 0.202 45.253 45.100 -0.081 0.000 0.652 203 G HN 0.409 nan 8.290 nan 0.000 0.531 204 L N 1.157 122.278 121.223 -0.171 0.000 2.435 204 L HA 0.661 5.000 4.340 -0.001 0.000 0.253 204 L C 0.805 177.320 176.870 -0.591 0.000 1.087 204 L CA -0.233 54.420 54.840 -0.312 0.000 0.950 204 L CB 1.021 42.971 42.059 -0.182 0.000 1.304 204 L HN 0.236 nan 8.230 nan 0.000 0.453 205 G N 0.813 109.217 108.800 -0.660 0.000 2.498 205 G HA2 0.799 4.758 3.960 -0.001 0.000 0.312 205 G HA3 0.799 4.758 3.960 -0.001 0.000 0.312 205 G C -1.457 172.965 174.900 -0.796 0.000 1.230 205 G CA -0.324 44.424 45.100 -0.587 0.000 0.968 205 G HN 0.089 nan 8.290 nan 0.000 0.481 206 F N 0.127 120.081 119.950 0.006 0.000 2.561 206 F HA 0.720 5.246 4.527 -0.001 0.000 0.313 206 F C 0.364 176.171 175.800 0.010 0.000 1.126 206 F CA -1.121 56.883 58.000 0.006 0.000 0.918 206 F CB 2.409 41.412 39.000 0.004 0.000 1.199 206 F HN 0.689 nan 8.300 nan 0.000 0.444 207 A N 3.545 126.476 122.820 0.185 0.000 2.374 207 A HA 0.838 5.157 4.320 -0.001 0.000 0.317 207 A C -0.645 177.000 177.584 0.102 0.000 1.094 207 A CA -0.751 51.352 52.037 0.110 0.000 0.765 207 A CB 0.873 19.911 19.000 0.063 0.000 1.268 207 A HN 0.716 nan 8.150 nan 0.000 0.438 208 I N 2.645 123.260 120.570 0.073 0.000 2.471 208 I HA 0.190 4.359 4.170 -0.001 0.000 0.286 208 I C -2.030 174.111 176.117 0.041 0.000 1.079 208 I CA -1.564 59.767 61.300 0.052 0.000 1.398 208 I CB 1.112 39.137 38.000 0.041 0.000 1.403 208 I HN 0.387 nan 8.210 nan 0.000 0.530 209 P HA -0.062 nan 4.420 nan 0.000 0.266 209 P C 0.895 178.209 177.300 0.023 0.000 1.195 209 P CA 0.070 63.188 63.100 0.030 0.000 0.768 209 P CB 0.808 32.524 31.700 0.027 0.000 0.838 210 V N 2.900 122.826 119.914 0.019 0.000 2.282 210 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 210 V C 1.435 177.537 176.094 0.014 0.000 1.057 210 V CA 2.379 64.687 62.300 0.015 0.000 1.032 210 V CB -0.837 30.994 31.823 0.012 0.000 0.645 210 V HN 0.507 nan 8.190 nan 0.000 0.447 211 D N -0.598 119.810 120.400 0.014 0.000 2.106 211 D HA -0.234 4.406 4.640 -0.001 0.000 0.191 211 D C 2.245 178.554 176.300 0.015 0.000 0.997 211 D CA 1.940 55.948 54.000 0.013 0.000 0.834 211 D CB -0.394 40.413 40.800 0.013 0.000 0.956 211 D HN 0.642 nan 8.370 nan 0.000 0.448 212 Q N 0.355 120.166 119.800 0.018 0.000 2.030 212 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 212 Q C 2.271 178.284 176.000 0.021 0.000 0.986 212 Q CA 1.800 57.616 55.803 0.022 0.000 0.843 212 Q CB -0.260 28.493 28.738 0.026 0.000 0.904 212 Q HN 0.274 nan 8.270 nan 0.000 0.420 213 A N 1.719 124.551 122.820 0.019 0.000 1.940 213 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 213 A C 2.064 179.654 177.584 0.011 0.000 1.176 213 A CA 1.748 53.794 52.037 0.015 0.000 0.631 213 A CB -0.490 18.517 19.000 0.012 0.000 0.814 213 A HN 0.262 nan 8.150 nan 0.000 0.446 214 K N -0.183 120.223 120.400 0.010 0.000 2.243 214 K HA -0.036 4.283 4.320 -0.001 0.000 0.201 214 K C 2.064 178.668 176.600 0.006 0.000 1.051 214 K CA 1.027 57.317 56.287 0.006 0.000 0.970 214 K CB -0.259 32.245 32.500 0.006 0.000 0.755 214 K HN 0.455 nan 8.250 nan 0.000 0.465 215 R N 0.974 121.479 120.500 0.009 0.000 2.062 215 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 215 R C 2.393 178.696 176.300 0.005 0.000 1.128 215 R CA 1.158 57.261 56.100 0.006 0.000 0.960 215 R CB -0.202 30.103 30.300 0.008 0.000 0.855 215 R HN 0.182 nan 8.270 nan 0.000 0.432 216 I N 1.005 121.582 120.570 0.012 0.000 2.099 216 I HA -0.281 3.888 4.170 -0.001 0.000 0.239 216 I C 2.663 178.785 176.117 0.009 0.000 1.066 216 I CA 1.431 62.740 61.300 0.015 0.000 1.324 216 I CB -0.840 37.180 38.000 0.033 0.000 1.037 216 I HN 0.304 nan 8.210 nan 0.000 0.401 217 A N 0.989 123.813 122.820 0.007 0.000 1.896 217 A HA -0.320 3.999 4.320 -0.001 0.000 0.220 217 A C 1.966 179.550 177.584 0.001 0.000 1.206 217 A CA 2.635 54.673 52.037 0.001 0.000 0.647 217 A CB -0.883 18.116 19.000 -0.002 0.000 0.828 217 A HN 0.425 nan 8.150 nan 0.000 0.455 218 D N -0.860 119.541 120.400 0.001 0.000 2.117 218 D HA 0.021 4.660 4.640 -0.001 0.000 0.197 218 D C 2.360 178.659 176.300 -0.002 0.000 0.987 218 D CA 1.845 55.844 54.000 -0.000 0.000 0.829 218 D CB -0.517 40.283 40.800 -0.000 0.000 0.961 218 D HN 0.674 nan 8.370 nan 0.000 0.460 219 E N 1.074 121.271 120.200 -0.005 0.000 2.051 219 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 219 E C 2.357 178.953 176.600 -0.006 0.000 0.991 219 E CA 0.977 57.370 56.400 -0.010 0.000 0.799 219 E CB -1.021 28.667 29.700 -0.021 0.000 0.748 219 E HN 0.289 nan 8.360 nan 0.000 0.449 220 L N -0.424 120.798 121.223 -0.001 0.000 2.012 220 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 220 L C 2.916 179.789 176.870 0.004 0.000 1.073 220 L CA 1.475 56.317 54.840 0.004 0.000 0.748 220 L CB -0.528 41.535 42.059 0.007 0.000 0.891 220 L HN 0.277 nan 8.230 nan 0.000 0.431 221 I N -0.129 120.443 120.570 0.003 0.000 2.423 221 I HA -0.278 3.892 4.170 -0.001 0.000 0.254 221 I C 2.304 178.424 176.117 0.005 0.000 1.151 221 I CA 1.682 62.985 61.300 0.005 0.000 1.421 221 I CB -0.195 37.807 38.000 0.004 0.000 1.079 221 I HN 0.349 nan 8.210 nan 0.000 0.431 222 S N -2.398 113.303 115.700 0.001 0.000 2.559 222 S HA 0.205 4.674 4.470 -0.001 0.000 0.226 222 S C 0.515 175.115 174.600 -0.001 0.000 1.000 222 S CA -0.127 58.073 58.200 0.000 0.000 0.948 222 S CB 0.595 63.794 63.200 -0.002 0.000 0.870 222 S HN 0.258 nan 8.310 nan 0.000 0.497 223 T N 0.326 114.880 114.554 -0.000 0.000 3.798 223 T HA 0.262 4.611 4.350 -0.001 0.000 0.174 223 T C -0.587 174.112 174.700 -0.001 0.000 0.515 223 T CA -0.103 61.997 62.100 0.000 0.000 0.889 223 T CB -0.623 68.244 68.868 -0.001 0.000 1.388 223 T HN 0.676 nan 8.240 nan 0.000 0.513 224 G N 1.156 109.958 108.800 0.004 0.000 2.626 224 G HA2 0.763 4.722 3.960 -0.001 0.000 0.304 224 G HA3 0.763 4.722 3.960 -0.001 0.000 0.304 224 G C 0.014 174.921 174.900 0.012 0.000 1.385 224 G CA 0.358 45.461 45.100 0.005 0.000 0.957 224 G HN 1.348 nan 8.290 nan 0.000 0.504 225 K N -0.628 119.779 120.400 0.012 0.000 3.423 225 K HA 0.343 4.663 4.320 -0.001 0.000 0.341 225 K C -0.032 176.554 176.600 -0.024 0.000 1.195 225 K CA 0.686 56.969 56.287 -0.007 0.000 0.888 225 K CB -1.792 nan 32.500 nan 0.000 1.437 225 K HN 2.478 nan 8.250 nan 0.000 0.452 226 A N 1.213 124.017 122.820 -0.026 0.000 2.306 226 A HA 0.885 5.204 4.320 -0.001 0.000 0.314 226 A C 0.794 178.218 177.584 -0.267 0.000 1.164 226 A CA 0.270 52.262 52.037 -0.075 0.000 0.822 226 A CB 0.718 19.736 19.000 0.031 0.000 1.130 226 A HN 2.132 nan 8.150 nan 0.000 0.496 227 S N 1.952 117.463 115.700 -0.316 0.000 2.654 227 S HA 0.675 5.144 4.470 -0.001 0.000 0.283 227 S C -0.383 173.852 174.600 -0.608 0.000 1.180 227 S CA -0.664 57.193 58.200 -0.571 0.000 1.021 227 S CB 0.541 63.576 63.200 -0.274 0.000 1.018 227 S HN 0.724 nan 8.310 nan 0.000 0.532 228 H N 0.433 119.503 119.070 0.001 0.000 2.622 228 H HA 0.672 5.227 4.556 -0.002 0.000 0.363 228 H C 0.146 175.473 175.328 -0.001 0.000 1.151 228 H CA -0.685 55.363 56.048 -0.000 0.000 1.184 228 H CB 1.324 31.086 29.762 -0.001 0.000 1.643 228 H HN 0.916 nan 8.280 nan 0.000 0.531 229 A N 2.048 124.927 122.820 0.098 0.000 2.386 229 A HA 0.453 4.772 4.320 -0.001 0.000 0.248 229 A C 0.219 177.841 177.584 0.062 0.000 1.082 229 A CA -0.216 51.854 52.037 0.054 0.000 0.789 229 A CB 0.106 19.128 19.000 0.037 0.000 1.025 229 A HN 0.788 nan 8.150 nan 0.000 0.490 230 S N 1.108 116.831 115.700 0.039 0.000 2.548 230 S HA 0.581 5.050 4.470 -0.001 0.000 0.286 230 S C 0.257 174.867 174.600 0.016 0.000 1.098 230 S CA -0.688 57.531 58.200 0.030 0.000 0.930 230 S CB 1.472 64.690 63.200 0.030 0.000 1.070 230 S HN 0.705 nan 8.310 nan 0.000 0.480 231 L N 1.781 123.009 121.223 0.008 0.000 2.357 231 L HA 0.359 4.699 4.340 -0.001 0.000 0.211 231 L C 1.217 178.083 176.870 -0.007 0.000 1.075 231 L CA 0.934 55.774 54.840 0.001 0.000 0.830 231 L CB -0.219 41.838 42.059 -0.004 0.000 0.996 231 L HN 1.279 nan 8.230 nan 0.000 0.467 232 G N 1.279 110.074 108.800 -0.007 0.000 2.341 232 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.278 232 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.278 232 G C -0.331 174.556 174.900 -0.023 0.000 1.111 232 G CA 0.291 45.384 45.100 -0.012 0.000 0.982 232 G HN 0.539 nan 8.290 nan 0.000 0.502 233 V N -5.545 114.355 119.914 -0.024 0.000 3.188 233 V HA 1.079 5.198 4.120 -0.001 0.000 0.305 233 V C -0.331 175.746 176.094 -0.028 0.000 1.232 233 V CA -0.051 62.229 62.300 -0.033 0.000 1.043 233 V CB 1.403 33.198 31.823 -0.046 0.000 1.068 233 V HN 1.870 nan 8.190 nan 0.000 0.439 234 Q N 0.629 120.411 119.800 -0.030 0.000 2.342 234 Q HA 0.906 5.245 4.340 -0.001 0.000 0.267 234 Q C -0.540 175.443 176.000 -0.029 0.000 1.038 234 Q CA -0.297 55.490 55.803 -0.026 0.000 0.832 234 Q CB 1.811 30.535 28.738 -0.023 0.000 1.323 234 Q HN 2.428 nan 8.270 nan 0.000 0.448 235 V N -1.499 118.400 119.914 -0.025 0.000 2.962 235 V HA 1.002 5.122 4.120 -0.001 0.000 0.313 235 V C -0.248 175.834 176.094 -0.020 0.000 1.099 235 V CA -0.251 62.035 62.300 -0.024 0.000 0.971 235 V CB 1.883 33.692 31.823 -0.023 0.000 1.028 235 V HN 1.017 nan 8.190 nan 0.000 0.430 236 T N 2.049 116.593 114.554 -0.017 0.000 2.716 236 T HA 0.529 4.879 4.350 -0.001 0.000 0.286 236 T C -0.791 173.903 174.700 -0.011 0.000 1.052 236 T CA -0.772 61.319 62.100 -0.014 0.000 1.024 236 T CB 1.369 70.229 68.868 -0.013 0.000 1.349 236 T HN 0.828 nan 8.240 nan 0.000 0.525 237 N N 2.175 120.869 118.700 -0.009 0.000 2.473 237 N HA 0.505 5.245 4.740 -0.001 0.000 0.291 237 N C -0.920 174.588 175.510 -0.004 0.000 1.083 237 N CA -0.029 53.017 53.050 -0.006 0.000 0.951 237 N CB 0.458 38.941 38.487 -0.007 0.000 1.164 237 N HN 0.884 nan 8.380 nan 0.000 0.480 238 D N -0.727 119.673 120.400 0.000 0.000 10.781 238 D HA -0.204 4.436 4.640 -0.001 0.000 0.338 238 D C -0.268 176.034 176.300 0.003 0.000 3.118 238 D CA 1.116 55.118 54.000 0.002 0.000 2.702 238 D CB 0.053 40.854 40.800 0.001 0.000 1.194 238 D HN 0.572 nan 8.370 nan 0.000 0.935 239 K N 2.133 122.537 120.400 0.006 0.000 2.225 239 K HA 0.491 4.811 4.320 -0.001 0.000 0.204 239 K C 1.916 178.519 176.600 0.005 0.000 1.047 239 K CA 2.804 59.094 56.287 0.006 0.000 0.970 239 K CB -1.181 31.325 32.500 0.011 0.000 0.939 239 K HN 1.744 nan 8.250 nan 0.000 0.472 240 D N -2.160 118.244 120.400 0.006 0.000 4.343 240 D HA -0.121 4.519 4.640 -0.001 0.000 0.169 240 D C 0.958 177.263 176.300 0.008 0.000 0.858 240 D CA 2.379 56.384 54.000 0.008 0.000 2.030 240 D CB -1.884 38.924 40.800 0.013 0.000 1.110 240 D HN 1.399 nan 8.370 nan 0.000 0.462 241 T N -2.145 112.415 114.554 0.009 0.000 2.654 241 T HA 0.514 4.863 4.350 -0.001 0.000 0.303 241 T C -1.905 172.801 174.700 0.011 0.000 1.656 241 T CA 0.320 62.426 62.100 0.010 0.000 0.971 241 T CB 0.740 69.615 68.868 0.012 0.000 1.811 241 T HN 1.248 nan 8.240 nan 0.000 0.483 242 L N 2.170 123.399 121.223 0.011 0.000 2.453 242 L HA 0.606 4.946 4.340 -0.001 0.000 0.272 242 L C 1.236 178.116 176.870 0.015 0.000 1.182 242 L CA 2.315 57.161 54.840 0.010 0.000 0.858 242 L CB 0.149 42.214 42.059 0.009 0.000 1.120 242 L HN 1.177 nan 8.230 nan 0.000 0.474 243 G N 2.512 111.320 108.800 0.014 0.000 2.334 243 G HA2 0.391 4.350 3.960 -0.001 0.000 0.315 243 G HA3 0.391 4.350 3.960 -0.001 0.000 0.315 243 G C -1.588 173.320 174.900 0.012 0.000 1.284 243 G CA -0.425 44.687 45.100 0.019 0.000 0.985 243 G HN 0.881 nan 8.290 nan 0.000 0.504 244 A N -0.112 122.717 122.820 0.015 0.000 2.277 244 A HA 0.900 5.219 4.320 -0.001 0.000 0.318 244 A C 0.468 178.053 177.584 0.001 0.000 1.339 244 A CA 0.986 53.025 52.037 0.004 0.000 0.875 244 A CB 0.013 19.014 19.000 0.000 0.000 1.158 244 A HN 2.199 nan 8.150 nan 0.000 0.514 245 K N 3.665 124.063 120.400 -0.003 0.000 2.419 245 K HA 0.376 4.695 4.320 -0.001 0.000 0.282 245 K C -0.037 176.547 176.600 -0.026 0.000 1.056 245 K CA -0.066 56.214 56.287 -0.011 0.000 1.035 245 K CB -0.251 32.244 32.500 -0.008 0.000 0.921 245 K HN 0.617 nan 8.250 nan 0.000 0.472 246 I N 4.591 125.134 120.570 -0.046 0.000 2.406 246 I HA -0.013 4.156 4.170 -0.001 0.000 0.293 246 I C 1.581 177.666 176.117 -0.052 0.000 1.101 246 I CA -0.030 61.232 61.300 -0.064 0.000 1.334 246 I CB 0.114 38.046 38.000 -0.113 0.000 1.421 246 I HN 0.574 nan 8.210 nan 0.000 0.513 247 V N 2.683 122.573 119.914 -0.040 0.000 3.263 247 V HA 0.324 4.444 4.120 -0.001 0.000 0.248 247 V C 0.568 176.643 176.094 -0.032 0.000 1.145 247 V CA 0.462 62.742 62.300 -0.032 0.000 1.107 247 V CB 0.090 31.899 31.823 -0.023 0.000 0.797 247 V HN 0.585 nan 8.190 nan 0.000 0.467 248 E N 0.075 120.254 120.200 -0.036 0.000 2.275 248 E HA 0.659 5.008 4.350 -0.001 0.000 0.270 248 E C -1.426 175.149 176.600 -0.041 0.000 0.882 248 E CA -0.350 56.030 56.400 -0.034 0.000 0.758 248 E CB 2.419 32.104 29.700 -0.026 0.000 1.195 248 E HN 0.121 nan 8.360 nan 0.000 0.419 249 V N 4.107 123.995 119.914 -0.043 0.000 2.384 249 V HA 0.374 4.493 4.120 -0.001 0.000 0.287 249 V C -0.288 175.786 176.094 -0.033 0.000 1.020 249 V CA -0.969 61.303 62.300 -0.046 0.000 0.850 249 V CB 1.624 33.410 31.823 -0.062 0.000 0.987 249 V HN 0.519 nan 8.190 nan 0.000 0.436 250 V N 4.296 124.194 119.914 -0.027 0.000 2.488 250 V HA 0.409 4.529 4.120 -0.001 0.000 0.277 250 V C 1.042 177.126 176.094 -0.017 0.000 1.046 250 V CA -0.474 61.814 62.300 -0.019 0.000 0.986 250 V CB 1.077 32.891 31.823 -0.015 0.000 0.989 250 V HN 1.038 nan 8.190 nan 0.000 0.475 251 A N 4.539 127.351 122.820 -0.014 0.000 2.583 251 A HA 0.376 4.695 4.320 -0.001 0.000 0.249 251 A C 1.648 179.226 177.584 -0.009 0.000 1.035 251 A CA 0.683 52.713 52.037 -0.011 0.000 0.777 251 A CB -0.886 18.109 19.000 -0.009 0.000 0.942 251 A HN 2.319 nan 8.150 nan 0.000 0.516 252 G N 1.921 110.716 108.800 -0.009 0.000 2.233 252 G HA2 0.067 4.026 3.960 -0.001 0.000 0.270 252 G HA3 0.067 4.026 3.960 -0.001 0.000 0.270 252 G C 0.678 175.574 174.900 -0.005 0.000 1.011 252 G CA 0.835 45.931 45.100 -0.006 0.000 0.762 252 G HN 2.153 nan 8.290 nan 0.000 0.511 253 G N -2.120 106.675 108.800 -0.008 0.000 2.544 253 G HA2 0.728 4.687 3.960 -0.001 0.000 0.313 253 G HA3 0.728 4.687 3.960 -0.001 0.000 0.313 253 G C 1.050 175.944 174.900 -0.010 0.000 1.316 253 G CA 1.092 46.188 45.100 -0.007 0.000 0.944 253 G HN 1.467 nan 8.290 nan 0.000 0.489 254 A N 2.236 125.053 122.820 -0.005 0.000 1.813 254 A HA -0.330 3.990 4.320 -0.001 0.000 0.282 254 A C 2.763 180.344 177.584 -0.006 0.000 2.939 254 A CA 3.674 55.710 52.037 -0.002 0.000 0.824 254 A CB -1.217 17.785 19.000 0.003 0.000 0.815 254 A HN 1.957 nan 8.150 nan 0.000 0.565 255 A N -1.198 121.612 122.820 -0.017 0.000 1.851 255 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 255 A C 2.702 180.265 177.584 -0.034 0.000 1.195 255 A CA 3.069 55.085 52.037 -0.034 0.000 0.622 255 A CB -1.460 17.505 19.000 -0.059 0.000 0.831 255 A HN 1.877 nan 8.150 nan 0.000 0.444 256 A N 0.536 123.337 122.820 -0.032 0.000 1.881 256 A HA -0.317 4.002 4.320 -0.001 0.000 0.219 256 A C 1.812 179.389 177.584 -0.011 0.000 1.215 256 A CA 2.248 54.270 52.037 -0.024 0.000 0.648 256 A CB -1.000 17.989 19.000 -0.019 0.000 0.832 256 A HN 0.607 nan 8.150 nan 0.000 0.455 257 N N 0.358 119.054 118.700 -0.006 0.000 2.430 257 N HA 0.021 4.760 4.740 -0.001 0.000 0.186 257 N C 0.932 176.446 175.510 0.008 0.000 1.032 257 N CA 1.064 54.114 53.050 0.001 0.000 0.893 257 N CB -0.638 37.851 38.487 0.002 0.000 0.957 257 N HN 0.637 nan 8.380 nan 0.000 0.442 258 A N -0.171 122.655 122.820 0.010 0.000 2.717 258 A HA 0.651 4.970 4.320 -0.001 0.000 0.262 258 A C 1.644 179.244 177.584 0.027 0.000 1.483 258 A CA 0.091 52.143 52.037 0.025 0.000 0.889 258 A CB -0.482 18.540 19.000 0.036 0.000 1.604 258 A HN 0.140 nan 8.150 nan 0.000 0.523 259 G N -1.102 107.733 108.800 0.057 0.000 2.572 259 G HA2 0.256 4.215 3.960 -0.001 0.000 0.216 259 G HA3 0.256 4.215 3.960 -0.001 0.000 0.216 259 G C 0.378 175.282 174.900 0.007 0.000 1.133 259 G CA 0.724 45.864 45.100 0.066 0.000 0.791 259 G HN 0.656 nan 8.290 nan 0.000 0.538 260 V N 2.902 122.773 119.914 -0.073 0.000 2.452 260 V HA 0.134 4.254 4.120 -0.001 0.000 0.286 260 V C -1.756 174.196 176.094 -0.237 0.000 0.995 260 V CA -1.229 60.899 62.300 -0.287 0.000 1.116 260 V CB 0.122 31.768 31.823 -0.296 0.000 0.954 260 V HN 0.143 nan 8.190 nan 0.000 0.473 261 P HA 0.320 nan 4.420 nan 0.000 0.282 261 P C -0.378 176.815 177.300 -0.177 0.000 1.259 261 P CA -1.007 61.996 63.100 -0.162 0.000 0.826 261 P CB 0.846 32.490 31.700 -0.095 0.000 1.064 262 K N 0.631 120.967 120.400 -0.107 0.000 2.436 262 K HA 0.254 4.573 4.320 -0.001 0.000 0.275 262 K C 1.031 177.586 176.600 -0.074 0.000 0.999 262 K CA 1.096 57.332 56.287 -0.085 0.000 0.980 262 K CB -0.541 31.927 32.500 -0.054 0.000 0.919 262 K HN 0.802 nan 8.250 nan 0.000 0.484 263 G N 1.739 110.500 108.800 -0.065 0.000 2.254 263 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.225 263 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.225 263 G C 0.057 174.939 174.900 -0.029 0.000 1.003 263 G CA 0.027 45.105 45.100 -0.037 0.000 0.622 263 G HN 0.810 nan 8.290 nan 0.000 0.507 264 V N -0.009 119.864 119.914 -0.068 0.000 2.811 264 V HA 0.722 4.841 4.120 -0.001 0.000 0.302 264 V C 0.803 176.894 176.094 -0.006 0.000 1.063 264 V CA -0.626 61.660 62.300 -0.025 0.000 1.088 264 V CB 1.756 33.487 31.823 -0.154 0.000 0.982 264 V HN 0.665 nan 8.190 nan 0.000 0.485 265 V N 5.234 125.192 119.914 0.074 0.000 2.348 265 V HA 0.272 4.391 4.120 -0.001 0.000 0.270 265 V C 0.320 176.493 176.094 0.130 0.000 1.037 265 V CA -0.482 61.859 62.300 0.070 0.000 0.872 265 V CB 1.079 32.935 31.823 0.056 0.000 1.002 265 V HN 0.804 nan 8.190 nan 0.000 0.464 266 V N 5.354 125.328 119.914 0.101 0.000 2.521 266 V HA 0.179 4.298 4.120 -0.001 0.000 0.286 266 V C 1.338 177.486 176.094 0.090 0.000 1.034 266 V CA 0.834 63.216 62.300 0.136 0.000 1.045 266 V CB 1.037 32.910 31.823 0.083 0.000 0.974 266 V HN 1.087 nan 8.190 nan 0.000 0.480 267 T N 0.893 115.500 114.554 0.089 0.000 2.955 267 T HA 0.281 4.630 4.350 -0.001 0.000 0.251 267 T C 0.247 174.968 174.700 0.034 0.000 1.002 267 T CA -0.249 61.881 62.100 0.049 0.000 0.970 267 T CB 0.244 69.134 68.868 0.037 0.000 1.091 267 T HN 0.676 nan 8.240 nan 0.000 0.495 268 K N 0.426 120.850 120.400 0.040 0.000 2.532 268 K HA 0.725 5.045 4.320 -0.001 0.000 0.265 268 K C -1.978 174.644 176.600 0.037 0.000 0.948 268 K CA -1.089 55.215 56.287 0.028 0.000 0.842 268 K CB 2.593 35.101 32.500 0.013 0.000 1.392 268 K HN -0.090 nan 8.250 nan 0.000 0.436 269 V N 2.967 122.898 119.914 0.028 0.000 2.376 269 V HA 0.156 4.276 4.120 -0.001 0.000 0.287 269 V C -0.025 176.081 176.094 0.020 0.000 1.015 269 V CA -0.215 62.102 62.300 0.029 0.000 0.834 269 V CB 0.696 32.535 31.823 0.026 0.000 1.001 269 V HN 0.993 nan 8.190 nan 0.000 0.428 270 D N 3.266 123.678 120.400 0.020 0.000 4.207 270 D HA -0.273 4.366 4.640 -0.001 0.000 0.160 270 D C 1.317 177.623 176.300 0.009 0.000 0.724 270 D CA 2.198 56.206 54.000 0.014 0.000 1.104 270 D CB -0.471 40.337 40.800 0.013 0.000 0.509 270 D HN 0.817 nan 8.370 nan 0.000 0.475 271 D N 0.967 121.373 120.400 0.009 0.000 2.305 271 D HA 0.042 4.682 4.640 -0.001 0.000 0.206 271 D C 1.185 177.489 176.300 0.008 0.000 0.974 271 D CA 1.077 55.081 54.000 0.007 0.000 0.871 271 D CB -0.360 40.444 40.800 0.006 0.000 0.947 271 D HN 0.548 nan 8.370 nan 0.000 0.516 272 R N 1.930 122.436 120.500 0.010 0.000 2.248 272 R HA 0.410 4.750 4.340 -0.001 0.000 0.328 272 R C -2.670 173.637 176.300 0.011 0.000 1.067 272 R CA -1.557 54.549 56.100 0.010 0.000 0.924 272 R CB -0.836 29.471 30.300 0.011 0.000 1.013 272 R HN 0.100 nan 8.270 nan 0.000 0.454 273 P HA 0.119 nan 4.420 nan 0.000 0.266 273 P C -0.444 176.863 177.300 0.011 0.000 1.195 273 P CA -0.114 62.992 63.100 0.010 0.000 0.768 273 P CB 0.622 32.326 31.700 0.008 0.000 0.838 274 I N 3.643 124.222 120.570 0.014 0.000 2.389 274 I HA 0.191 4.361 4.170 -0.001 0.000 0.288 274 I C 0.889 177.013 176.117 0.012 0.000 0.999 274 I CA -0.365 60.942 61.300 0.013 0.000 1.129 274 I CB 1.476 39.489 38.000 0.021 0.000 1.288 274 I HN 0.405 nan 8.210 nan 0.000 0.444 275 N N 3.445 122.148 118.700 0.005 0.000 2.177 275 N HA 0.049 4.788 4.740 -0.001 0.000 0.218 275 N C -0.272 175.238 175.510 0.001 0.000 1.182 275 N CA -0.182 52.871 53.050 0.005 0.000 0.882 275 N CB 0.713 39.202 38.487 0.003 0.000 1.052 275 N HN 0.559 nan 8.380 nan 0.000 0.519 276 S N -2.770 112.929 115.700 -0.002 0.000 2.611 276 S HA 0.688 5.157 4.470 -0.001 0.000 0.268 276 S C 0.621 175.215 174.600 -0.009 0.000 1.156 276 S CA -0.399 57.797 58.200 -0.007 0.000 0.817 276 S CB 0.838 64.030 63.200 -0.014 0.000 1.122 276 S HN 0.115 nan 8.310 nan 0.000 0.466 277 A N 0.935 123.748 122.820 -0.013 0.000 1.883 277 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 277 A C 1.592 179.164 177.584 -0.022 0.000 1.186 277 A CA 2.296 54.324 52.037 -0.016 0.000 0.624 277 A CB -1.307 17.682 19.000 -0.018 0.000 0.822 277 A HN 0.831 nan 8.150 nan 0.000 0.444 278 D N -0.270 120.113 120.400 -0.028 0.000 2.178 278 D HA 0.020 4.659 4.640 -0.001 0.000 0.202 278 D C 2.211 178.490 176.300 -0.036 0.000 0.974 278 D CA 1.270 55.247 54.000 -0.038 0.000 0.841 278 D CB -0.370 40.400 40.800 -0.049 0.000 0.953 278 D HN 0.414 nan 8.370 nan 0.000 0.478 279 A N 0.775 123.578 122.820 -0.029 0.000 1.917 279 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 279 A C 2.212 179.788 177.584 -0.014 0.000 1.182 279 A CA 0.961 52.985 52.037 -0.022 0.000 0.633 279 A CB -0.744 18.248 19.000 -0.013 0.000 0.819 279 A HN 0.296 nan 8.150 nan 0.000 0.448 280 L N -0.335 120.882 121.223 -0.010 0.000 2.072 280 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 280 L C 2.494 179.357 176.870 -0.010 0.000 1.079 280 L CA 1.416 56.253 54.840 -0.005 0.000 0.752 280 L CB -0.383 41.675 42.059 -0.002 0.000 0.906 280 L HN 0.277 nan 8.230 nan 0.000 0.436 281 V N 0.540 120.442 119.914 -0.019 0.000 2.282 281 V HA -0.353 3.766 4.120 -0.001 0.000 0.249 281 V C 2.858 178.938 176.094 -0.023 0.000 1.057 281 V CA 1.885 64.171 62.300 -0.024 0.000 1.032 281 V CB -1.044 30.759 31.823 -0.034 0.000 0.645 281 V HN 0.591 nan 8.190 nan 0.000 0.447 282 A N -0.090 122.713 122.820 -0.028 0.000 1.865 282 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 282 A C 2.449 180.026 177.584 -0.012 0.000 1.191 282 A CA 2.364 54.385 52.037 -0.028 0.000 0.623 282 A CB -0.963 18.014 19.000 -0.038 0.000 0.826 282 A HN 0.614 nan 8.150 nan 0.000 0.444 283 A N -0.759 122.057 122.820 -0.007 0.000 1.940 283 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 283 A C 2.250 179.839 177.584 0.008 0.000 1.176 283 A CA 1.936 53.974 52.037 0.003 0.000 0.631 283 A CB -0.882 18.122 19.000 0.007 0.000 0.814 283 A HN 0.410 nan 8.150 nan 0.000 0.446 284 V N -0.475 119.444 119.914 0.007 0.000 2.323 284 V HA -0.202 3.918 4.120 -0.001 0.000 0.244 284 V C 2.598 178.705 176.094 0.021 0.000 1.041 284 V CA 2.197 64.505 62.300 0.014 0.000 1.025 284 V CB -0.768 31.061 31.823 0.011 0.000 0.656 284 V HN 0.469 nan 8.190 nan 0.000 0.451 285 R N 1.226 121.736 120.500 0.016 0.000 2.159 285 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 285 R C 2.477 178.793 176.300 0.026 0.000 1.131 285 R CA 1.314 57.429 56.100 0.025 0.000 0.982 285 R CB -0.819 29.483 30.300 0.003 0.000 0.868 285 R HN 0.698 nan 8.270 nan 0.000 0.453 286 S N 0.081 115.791 115.700 0.016 0.000 2.488 286 S HA -0.109 4.360 4.470 -0.001 0.000 0.246 286 S C 0.377 174.990 174.600 0.022 0.000 0.992 286 S CA 0.807 59.018 58.200 0.018 0.000 0.963 286 S CB -0.116 63.091 63.200 0.013 0.000 0.754 286 S HN 0.085 nan 8.310 nan 0.000 0.519 287 K N 0.705 121.120 120.400 0.026 0.000 2.267 287 K HA 0.714 5.034 4.320 -0.001 0.000 0.246 287 K C -0.551 176.065 176.600 0.028 0.000 0.954 287 K CA -0.472 55.830 56.287 0.024 0.000 0.824 287 K CB 2.039 34.551 32.500 0.020 0.000 1.167 287 K HN 0.172 nan 8.250 nan 0.000 0.431 288 A N 2.621 125.451 122.820 0.018 0.000 2.322 288 A HA 0.394 4.714 4.320 -0.001 0.000 0.269 288 A C -2.285 175.303 177.584 0.007 0.000 1.094 288 A CA -1.385 50.657 52.037 0.010 0.000 0.807 288 A CB -0.373 18.629 19.000 0.002 0.000 1.047 288 A HN 0.346 nan 8.150 nan 0.000 0.487 289 P HA 0.094 nan 4.420 nan 0.000 0.259 289 P C 1.048 178.347 177.300 -0.003 0.000 1.163 289 P CA 2.395 65.491 63.100 -0.006 0.000 0.760 289 P CB 0.246 31.932 31.700 -0.023 0.000 0.762 290 G N 2.266 111.067 108.800 0.002 0.000 2.205 290 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.261 290 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.261 290 G C 0.487 175.390 174.900 0.005 0.000 0.980 290 G CA 0.012 45.113 45.100 0.003 0.000 0.632 290 G HN 0.861 nan 8.290 nan 0.000 0.533 291 A N 0.294 123.119 122.820 0.008 0.000 2.531 291 A HA 0.565 4.884 4.320 -0.001 0.000 0.236 291 A C 0.717 178.309 177.584 0.012 0.000 1.062 291 A CA 1.525 53.568 52.037 0.010 0.000 0.760 291 A CB 0.258 19.265 19.000 0.012 0.000 0.995 291 A HN 0.804 nan 8.150 nan 0.000 0.501 292 T N 1.859 116.421 114.554 0.012 0.000 2.829 292 T HA 0.535 4.884 4.350 -0.001 0.000 0.282 292 T C -0.600 174.110 174.700 0.016 0.000 0.990 292 T CA -0.299 61.809 62.100 0.014 0.000 1.028 292 T CB 1.208 70.083 68.868 0.013 0.000 0.951 292 T HN 0.538 nan 8.240 nan 0.000 0.460 293 V N 2.110 122.037 119.914 0.021 0.000 2.760 293 V HA 0.708 4.828 4.120 -0.001 0.000 0.309 293 V C -0.565 175.548 176.094 0.031 0.000 1.077 293 V CA -1.005 61.309 62.300 0.024 0.000 0.910 293 V CB 2.013 33.851 31.823 0.025 0.000 1.008 293 V HN 1.066 nan 8.190 nan 0.000 0.424 294 A N 5.482 128.319 122.820 0.028 0.000 2.302 294 A HA 0.716 5.035 4.320 -0.001 0.000 0.295 294 A C -0.864 176.748 177.584 0.047 0.000 1.235 294 A CA -0.125 51.931 52.037 0.032 0.000 0.876 294 A CB 0.245 19.255 19.000 0.016 0.000 1.133 294 A HN 0.775 nan 8.150 nan 0.000 0.533 295 L N 3.504 124.776 121.223 0.081 0.000 2.280 295 L HA 0.513 4.852 4.340 -0.001 0.000 0.287 295 L C 0.013 176.974 176.870 0.150 0.000 1.023 295 L CA 0.403 55.322 54.840 0.131 0.000 0.819 295 L CB 1.699 43.864 42.059 0.176 0.000 1.212 295 L HN 0.653 nan 8.230 nan 0.000 0.420 296 T N 5.461 120.063 114.554 0.081 0.000 2.867 296 T HA 0.711 5.061 4.350 -0.001 0.000 0.282 296 T C -0.710 174.041 174.700 0.086 0.000 1.000 296 T CA -0.129 61.942 62.100 -0.048 0.000 1.042 296 T CB 0.796 69.626 68.868 -0.063 0.000 0.973 296 T HN 0.398 nan 8.240 nan 0.000 0.465 297 F N -0.586 119.364 119.950 -0.001 0.000 2.686 297 F HA 0.667 5.194 4.527 0.000 0.000 0.311 297 F C -0.917 174.882 175.800 -0.001 0.000 1.128 297 F CA -1.355 56.644 58.000 -0.002 0.000 0.946 297 F CB 1.667 40.666 39.000 -0.002 0.000 1.336 297 F HN 0.425 nan 8.300 nan 0.000 0.457 298 Q N 1.549 121.490 119.800 0.236 0.000 2.306 298 Q HA 0.297 4.636 4.340 -0.001 0.000 0.265 298 Q C -0.546 175.567 176.000 0.188 0.000 1.022 298 Q CA -0.628 55.253 55.803 0.129 0.000 0.853 298 Q CB 2.104 30.883 28.738 0.067 0.000 1.327 298 Q HN 0.830 nan 8.270 nan 0.000 0.449 299 D N 2.456 122.934 120.400 0.129 0.000 1.706 299 D HA -0.003 4.636 4.640 -0.001 0.000 0.299 299 D C -1.791 174.548 176.300 0.066 0.000 1.173 299 D CA 0.747 54.811 54.000 0.105 0.000 1.020 299 D CB -0.884 39.961 40.800 0.075 0.000 1.690 299 D HN 0.496 nan 8.370 nan 0.000 0.585 300 P HA 0.140 nan 4.420 nan 0.000 0.281 300 P C -0.706 176.611 177.300 0.029 0.000 1.264 300 P CA -0.423 62.696 63.100 0.032 0.000 0.824 300 P CB 0.683 32.396 31.700 0.022 0.000 1.092 301 S N 0.393 116.106 115.700 0.022 0.000 3.074 301 S HA 0.000 4.470 4.470 -0.001 0.000 0.359 301 S C 1.644 176.256 174.600 0.019 0.000 1.207 301 S CA 0.277 58.487 58.200 0.016 0.000 1.061 301 S CB -1.328 61.879 63.200 0.012 0.000 0.769 301 S HN 0.704 nan 8.310 nan 0.000 0.512 302 G N 4.816 113.626 108.800 0.017 0.000 3.275 302 G HA2 0.054 4.013 3.960 -0.001 0.000 0.196 302 G HA3 0.054 4.013 3.960 -0.001 0.000 0.196 302 G C 0.658 175.561 174.900 0.006 0.000 1.189 302 G CA 0.168 45.278 45.100 0.016 0.000 1.124 302 G HN 1.027 nan 8.290 nan 0.000 0.530 303 G N -0.649 108.153 108.800 0.004 0.000 2.491 303 G HA2 0.388 4.347 3.960 -0.001 0.000 0.242 303 G HA3 0.388 4.347 3.960 -0.001 0.000 0.242 303 G C 0.006 174.882 174.900 -0.039 0.000 1.266 303 G CA 0.135 45.227 45.100 -0.015 0.000 0.844 303 G HN 0.348 nan 8.290 nan 0.000 0.571 304 S N 0.649 116.303 115.700 -0.077 0.000 2.475 304 S HA 0.641 5.110 4.470 -0.001 0.000 0.298 304 S C -0.044 174.414 174.600 -0.237 0.000 1.119 304 S CA -0.817 57.295 58.200 -0.147 0.000 1.085 304 S CB 0.955 64.091 63.200 -0.106 0.000 1.028 304 S HN 0.632 nan 8.310 nan 0.000 0.489 305 R N 2.252 122.466 120.500 -0.475 0.000 2.621 305 R HA 0.502 4.841 4.340 -0.001 0.000 0.292 305 R C -1.244 174.668 176.300 -0.648 0.000 0.969 305 R CA -0.422 55.350 56.100 -0.546 0.000 0.887 305 R CB 1.853 31.764 30.300 -0.649 0.000 1.180 305 R HN 0.587 nan 8.270 nan 0.000 0.450 306 T N 3.624 117.983 114.554 -0.325 0.000 2.771 306 T HA 0.401 4.750 4.350 -0.001 0.000 0.281 306 T C -0.670 173.985 174.700 -0.076 0.000 0.982 306 T CA -0.563 61.422 62.100 -0.190 0.000 0.978 306 T CB 1.216 70.024 68.868 -0.100 0.000 0.930 306 T HN 0.406 nan 8.240 nan 0.000 0.447 307 V N 1.829 121.768 119.914 0.042 0.000 2.769 307 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 307 V C -0.810 175.333 176.094 0.081 0.000 1.061 307 V CA -1.132 61.227 62.300 0.098 0.000 0.931 307 V CB 2.112 34.052 31.823 0.196 0.000 1.010 307 V HN 0.623 nan 8.190 nan 0.000 0.433 308 Q N 2.361 122.194 119.800 0.055 0.000 2.274 308 Q HA 0.617 4.956 4.340 -0.001 0.000 0.256 308 Q C -0.849 175.177 176.000 0.044 0.000 0.927 308 Q CA -0.342 55.485 55.803 0.041 0.000 0.939 308 Q CB 1.954 30.707 28.738 0.026 0.000 1.201 308 Q HN 0.740 nan 8.270 nan 0.000 0.426 309 V N 2.505 122.444 119.914 0.041 0.000 2.444 309 V HA 0.290 4.409 4.120 -0.001 0.000 0.294 309 V C -0.137 175.972 176.094 0.024 0.000 1.022 309 V CA -0.698 61.622 62.300 0.034 0.000 0.850 309 V CB 1.942 33.788 31.823 0.037 0.000 0.992 309 V HN 0.688 nan 8.190 nan 0.000 0.426 310 T N 6.752 121.317 114.554 0.018 0.000 2.747 310 T HA 0.512 4.861 4.350 -0.001 0.000 0.301 310 T C 0.070 174.777 174.700 0.012 0.000 0.952 310 T CA -0.183 61.925 62.100 0.014 0.000 0.983 310 T CB 0.148 69.023 68.868 0.011 0.000 0.930 310 T HN 0.341 nan 8.240 nan 0.000 0.494 311 L N 2.694 123.924 121.223 0.012 0.000 2.439 311 L HA 0.458 4.797 4.340 -0.001 0.000 0.269 311 L C 1.407 178.283 176.870 0.009 0.000 1.179 311 L CA -0.279 54.568 54.840 0.012 0.000 0.828 311 L CB 0.321 42.389 42.059 0.015 0.000 1.106 311 L HN 0.691 nan 8.230 nan 0.000 0.467 312 G N 1.734 110.539 108.800 0.009 0.000 2.543 312 G HA2 0.262 4.221 3.960 -0.001 0.000 0.267 312 G HA3 0.262 4.221 3.960 -0.001 0.000 0.267 312 G C -0.899 174.005 174.900 0.006 0.000 1.406 312 G CA -0.478 44.626 45.100 0.006 0.000 1.048 312 G HN 0.483 nan 8.290 nan 0.000 0.548 313 K N -0.306 120.094 120.400 0.002 0.000 2.156 313 K HA 0.544 4.864 4.320 -0.001 0.000 0.254 313 K C 0.208 176.814 176.600 0.009 0.000 0.950 313 K CA 0.541 56.824 56.287 -0.006 0.000 0.849 313 K CB 1.410 33.898 32.500 -0.021 0.000 1.100 313 K HN 1.358 nan 8.250 nan 0.000 0.434 314 A N 0.000 122.831 122.820 0.019 0.000 2.254 314 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 314 A CA 0.000 52.078 52.037 0.069 0.000 0.836 314 A CB 0.000 19.020 19.000 0.033 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486