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 3occ_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPHINAEMGD FADVVLMPGD PLRAKFIAET FLQDVREVNN VRGMLGFTGT DATA SEQUENCE YKGRKISVMG HGMGIPSCSI YAKELITDFG VKKIIRVGSC GAVRTDVKLR DATA SEQUENCE DVVIGMGACT DSKVNRMRFK DHDYAAIADF EMTRNAVDAA KAKGVNVRVG DATA SEQUENCE NLFSADLFYT PDPQMFDVME KYGILGVEME AAGIYGVAAE FGAKALTICT DATA SEQUENCE VSDHIRTGEQ TTAAERQTTF NDMIEIALES VLLGDNA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.646 174.700 -0.090 0.000 1.109 3 T CA 0.000 62.101 62.100 0.002 0.000 1.349 3 T CB 0.000 68.913 68.868 0.075 0.000 0.612 4 P HA 0.210 nan 4.420 nan 0.000 0.237 4 P C 0.508 177.557 177.300 -0.417 0.000 1.178 4 P CA 0.865 63.727 63.100 -0.396 0.000 0.766 4 P CB -0.182 31.182 31.700 -0.560 0.000 0.876 5 H N -2.256 116.839 119.070 0.042 0.000 2.855 5 H HA 0.355 4.911 4.556 -0.001 0.000 0.259 5 H C 0.531 175.967 175.328 0.181 0.000 0.972 5 H CA -0.076 56.018 56.048 0.076 0.000 1.213 5 H CB 0.638 30.349 29.762 -0.085 0.000 1.451 5 H HN 0.026 nan 8.280 nan 0.000 0.484 6 I N 2.209 122.923 120.570 0.239 0.000 2.500 6 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 6 I C -0.733 175.502 176.117 0.197 0.000 1.063 6 I CA -0.590 60.843 61.300 0.221 0.000 1.062 6 I CB 1.842 39.971 38.000 0.215 0.000 1.223 6 I HN 0.308 nan 8.210 nan 0.000 0.435 7 N N 5.514 124.291 118.700 0.128 0.000 3.228 7 N HA 0.647 5.387 4.740 -0.000 0.000 0.289 7 N C -0.636 174.930 175.510 0.094 0.000 1.419 7 N CA -0.458 52.655 53.050 0.105 0.000 1.088 7 N CB 0.978 39.496 38.487 0.051 0.000 1.357 7 N HN 0.547 nan 8.380 nan 0.000 0.504 8 A N 0.215 123.152 122.820 0.194 0.000 2.479 8 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 8 A C -0.445 177.368 177.584 0.383 0.000 1.121 8 A CA -0.604 51.525 52.037 0.154 0.000 0.743 8 A CB 1.198 20.170 19.000 -0.046 0.000 1.323 8 A HN 0.540 nan 8.150 nan 0.000 0.415 9 E N 0.230 120.598 120.200 0.281 0.000 2.222 9 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 9 E C -0.089 176.747 176.600 0.393 0.000 0.982 9 E CA -0.559 56.008 56.400 0.278 0.000 0.842 9 E CB 0.822 30.595 29.700 0.122 0.000 1.144 9 E HN 1.344 nan 8.360 nan 0.000 0.397 10 M N 1.470 121.205 119.600 0.225 0.000 2.250 10 M HA 0.387 4.867 4.480 -0.000 0.000 0.337 10 M C 1.352 177.773 176.300 0.202 0.000 1.161 10 M CA 1.927 57.352 55.300 0.209 0.000 1.088 10 M CB -0.009 32.591 32.600 0.000 0.000 1.639 10 M HN 1.443 nan 8.290 nan 0.000 0.447 11 G N 2.866 111.809 108.800 0.238 0.000 2.258 11 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 11 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 11 G C 0.688 175.656 174.900 0.113 0.000 1.006 11 G CA 0.352 45.542 45.100 0.151 0.000 0.620 11 G HN 0.704 nan 8.290 nan 0.000 0.511 12 D N 0.019 120.481 120.400 0.103 0.000 2.224 12 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 12 D C 0.818 176.940 176.300 -0.298 0.000 0.965 12 D CA 0.607 54.523 54.000 -0.139 0.000 0.852 12 D CB -0.053 40.575 40.800 -0.288 0.000 0.947 12 D HN 0.432 nan 8.370 nan 0.000 0.494 13 F N 0.242 120.211 119.950 0.033 0.000 2.422 13 F HA 0.520 5.047 4.527 -0.000 0.000 0.333 13 F C 0.946 176.775 175.800 0.049 0.000 1.095 13 F CA -1.274 56.729 58.000 0.005 0.000 1.038 13 F CB 1.065 40.041 39.000 -0.039 0.000 1.156 13 F HN -0.242 nan 8.300 nan 0.000 0.483 14 A N 1.454 124.409 122.820 0.224 0.000 2.346 14 A HA 0.104 4.423 4.320 -0.000 0.000 0.255 14 A C 1.138 178.821 177.584 0.165 0.000 1.113 14 A CA 0.038 52.170 52.037 0.159 0.000 0.798 14 A CB 0.018 19.092 19.000 0.124 0.000 1.073 14 A HN 0.832 nan 8.150 nan 0.000 0.502 15 D N -0.943 119.528 120.400 0.119 0.000 2.363 15 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 15 D C 0.048 176.397 176.300 0.082 0.000 0.994 15 D CA 0.544 54.604 54.000 0.099 0.000 0.890 15 D CB -0.348 40.499 40.800 0.079 0.000 0.906 15 D HN 0.092 nan 8.370 nan 0.000 0.530 16 V N 0.900 120.864 119.914 0.083 0.000 2.540 16 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 16 V C -0.328 175.810 176.094 0.074 0.000 1.035 16 V CA -0.985 61.353 62.300 0.064 0.000 0.873 16 V CB 2.379 34.231 31.823 0.048 0.000 0.992 16 V HN -0.092 nan 8.190 nan 0.000 0.428 17 V N 5.618 125.567 119.914 0.058 0.000 2.483 17 V HA 0.473 4.593 4.120 -0.000 0.000 0.297 17 V C -0.522 175.598 176.094 0.044 0.000 1.027 17 V CA -0.649 61.690 62.300 0.065 0.000 0.855 17 V CB 1.701 33.547 31.823 0.038 0.000 0.995 17 V HN 0.611 nan 8.190 nan 0.000 0.424 18 L N 5.832 127.076 121.223 0.036 0.000 2.331 18 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 18 L C 0.056 176.945 176.870 0.032 0.000 1.106 18 L CA 0.561 55.411 54.840 0.017 0.000 0.824 18 L CB 0.934 42.979 42.059 -0.023 0.000 1.142 18 L HN 0.569 nan 8.230 nan 0.000 0.443 19 M N 6.316 125.942 119.600 0.042 0.000 2.106 19 M HA 0.388 4.868 4.480 -0.000 0.000 0.288 19 M C -2.549 173.724 176.300 -0.046 0.000 0.941 19 M CA -1.524 53.794 55.300 0.029 0.000 0.934 19 M CB 2.278 34.972 32.600 0.158 0.000 1.551 19 M HN 0.275 nan 8.290 nan 0.000 0.437 20 P HA 0.232 nan 4.420 nan 0.000 0.278 20 P C 0.409 177.299 177.300 -0.683 0.000 1.266 20 P CA -0.180 62.775 63.100 -0.242 0.000 0.807 20 P CB 1.205 32.844 31.700 -0.102 0.000 1.094 21 G N -0.078 108.365 108.800 -0.594 0.000 2.448 21 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.218 21 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.218 21 G C 0.328 175.073 174.900 -0.258 0.000 1.135 21 G CA 0.477 45.239 45.100 -0.563 0.000 0.784 21 G HN 0.533 nan 8.290 nan 0.000 0.543 22 D N 0.115 120.414 120.400 -0.168 0.000 2.317 22 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 22 D C -1.170 175.091 176.300 -0.066 0.000 1.112 22 D CA -2.625 51.324 54.000 -0.086 0.000 0.840 22 D CB 2.172 42.937 40.800 -0.058 0.000 1.078 22 D HN -0.003 nan 8.370 nan 0.000 0.486 23 P HA -0.085 nan 4.420 nan 0.000 0.223 23 P C 1.578 178.920 177.300 0.070 0.000 1.151 23 P CA 0.614 63.715 63.100 0.001 0.000 0.787 23 P CB 0.481 32.174 31.700 -0.011 0.000 0.788 24 L N -0.710 120.535 121.223 0.038 0.000 2.217 24 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 24 L C 3.035 179.940 176.870 0.059 0.000 1.107 24 L CA 0.892 55.764 54.840 0.052 0.000 0.783 24 L CB -0.690 41.377 42.059 0.013 0.000 0.919 24 L HN -0.073 nan 8.230 nan 0.000 0.442 25 R N 0.680 121.196 120.500 0.027 0.000 2.092 25 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 25 R C 2.363 178.726 176.300 0.105 0.000 1.119 25 R CA 1.236 57.367 56.100 0.051 0.000 0.970 25 R CB -0.124 30.172 30.300 -0.006 0.000 0.864 25 R HN 0.307 nan 8.270 nan 0.000 0.440 26 A N 1.547 124.416 122.820 0.082 0.000 1.883 26 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 26 A C 2.087 179.697 177.584 0.045 0.000 1.186 26 A CA 1.769 53.878 52.037 0.120 0.000 0.624 26 A CB -0.520 18.590 19.000 0.184 0.000 0.822 26 A HN 0.389 nan 8.150 nan 0.000 0.444 27 K N -1.462 118.967 120.400 0.048 0.000 2.032 27 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 27 K C 1.838 178.275 176.600 -0.273 0.000 1.048 27 K CA 1.901 57.978 56.287 -0.349 0.000 0.927 27 K CB -0.381 32.105 32.500 -0.024 0.000 0.712 27 K HN 0.421 nan 8.250 nan 0.000 0.441 28 F N 1.399 121.255 119.950 -0.157 0.000 2.134 28 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 28 F C 1.767 177.544 175.800 -0.038 0.000 1.097 28 F CA 1.440 59.381 58.000 -0.099 0.000 1.264 28 F CB -0.076 38.892 39.000 -0.054 0.000 1.001 28 F HN -0.005 nan 8.300 nan 0.000 0.479 29 I N 0.265 120.881 120.570 0.077 0.000 2.179 29 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 29 I C 2.735 178.857 176.117 0.008 0.000 1.088 29 I CA 1.306 62.677 61.300 0.118 0.000 1.357 29 I CB -0.966 37.088 38.000 0.091 0.000 1.051 29 I HN 0.247 nan 8.210 nan 0.000 0.409 30 A N 0.443 123.168 122.820 -0.157 0.000 1.877 30 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 30 A C 2.215 179.660 177.584 -0.232 0.000 1.186 30 A CA 1.825 53.741 52.037 -0.203 0.000 0.620 30 A CB -0.661 18.067 19.000 -0.454 0.000 0.822 30 A HN 0.468 nan 8.150 nan 0.000 0.443 31 E N -1.027 118.958 120.200 -0.359 0.000 2.150 31 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 31 E C 1.878 178.271 176.600 -0.344 0.000 0.985 31 E CA 1.480 57.687 56.400 -0.322 0.000 0.814 31 E CB -0.200 29.305 29.700 -0.324 0.000 0.752 31 E HN 0.619 nan 8.360 nan 0.000 0.466 32 T N -0.228 114.037 114.554 -0.481 0.000 2.976 32 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 32 T C 1.111 175.443 174.700 -0.613 0.000 1.051 32 T CA 0.698 62.397 62.100 -0.668 0.000 1.141 32 T CB 0.011 68.205 68.868 -1.122 0.000 0.881 32 T HN 0.086 nan 8.240 nan 0.000 0.461 33 F N 0.221 120.070 119.950 -0.168 0.000 2.727 33 F HA 0.469 4.996 4.527 -0.000 0.000 0.302 33 F C 0.479 176.317 175.800 0.064 0.000 1.107 33 F CA -0.301 57.687 58.000 -0.021 0.000 1.277 33 F CB 0.406 39.395 39.000 -0.018 0.000 1.079 33 F HN -0.057 nan 8.300 nan 0.000 0.594 34 L N 0.292 121.595 121.223 0.134 0.000 2.330 34 L HA 0.534 4.873 4.340 -0.000 0.000 0.271 34 L C -0.589 176.302 176.870 0.035 0.000 1.013 34 L CA -1.137 53.774 54.840 0.118 0.000 0.816 34 L CB 1.448 43.562 42.059 0.092 0.000 1.287 34 L HN -0.164 nan 8.230 nan 0.000 0.435 35 Q N 0.350 120.173 119.800 0.037 0.000 2.205 35 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 35 Q C -0.724 175.282 176.000 0.010 0.000 0.948 35 Q CA -0.330 55.475 55.803 0.004 0.000 0.895 35 Q CB 0.896 29.631 28.738 -0.004 0.000 1.249 35 Q HN 0.436 nan 8.270 nan 0.000 0.458 36 D N -0.362 120.037 120.400 -0.002 0.000 2.689 36 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 36 D C -0.997 175.313 176.300 0.016 0.000 1.148 36 D CA 0.359 54.362 54.000 0.004 0.000 0.656 36 D CB -1.271 39.532 40.800 0.006 0.000 1.050 36 D HN 0.161 nan 8.370 nan 0.000 0.426 37 V N 0.809 120.733 119.914 0.016 0.000 2.614 37 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 37 V C 1.134 177.269 176.094 0.069 0.000 1.049 37 V CA 0.049 62.376 62.300 0.045 0.000 1.038 37 V CB 1.444 33.274 31.823 0.012 0.000 0.980 37 V HN 0.221 nan 8.190 nan 0.000 0.481 38 R N 3.173 123.727 120.500 0.091 0.000 2.686 38 R HA 0.611 4.951 4.340 -0.000 0.000 0.286 38 R C -0.581 175.777 176.300 0.095 0.000 0.969 38 R CA -0.831 55.313 56.100 0.073 0.000 0.898 38 R CB 2.084 32.384 30.300 0.000 0.000 1.183 38 R HN 0.665 nan 8.270 nan 0.000 0.456 39 E N 2.105 122.333 120.200 0.047 0.000 2.290 39 E HA 0.085 4.435 4.350 -0.000 0.000 0.277 39 E C 0.392 176.827 176.600 -0.275 0.000 1.035 39 E CA -0.390 55.872 56.400 -0.230 0.000 0.873 39 E CB 1.286 30.870 29.700 -0.194 0.000 1.029 39 E HN 0.611 nan 8.360 nan 0.000 0.419 40 V N 1.262 120.927 119.914 -0.414 0.000 3.604 40 V HA 0.336 4.455 4.120 -0.000 0.000 0.277 40 V C 0.384 176.275 176.094 -0.338 0.000 1.399 40 V CA -0.229 61.831 62.300 -0.400 0.000 1.034 40 V CB 0.110 31.548 31.823 -0.642 0.000 0.824 40 V HN 0.591 nan 8.190 nan 0.000 0.439 41 N N 1.235 119.740 118.700 -0.325 0.000 2.264 41 N HA 0.356 5.096 4.740 -0.000 0.000 0.288 41 N C -0.729 174.666 175.510 -0.192 0.000 1.094 41 N CA 0.344 53.289 53.050 -0.174 0.000 0.817 41 N CB 2.162 40.617 38.487 -0.052 0.000 1.604 41 N HN 0.540 nan 8.380 nan 0.000 0.473 42 N N 1.013 119.654 118.700 -0.099 0.000 2.039 42 N HA 0.054 4.794 4.740 -0.000 0.000 0.228 42 N C -0.848 174.653 175.510 -0.014 0.000 1.369 42 N CA -0.313 52.692 53.050 -0.076 0.000 0.806 42 N CB 0.630 39.070 38.487 -0.077 0.000 1.190 42 N HN 0.020 nan 8.380 nan 0.000 0.506 43 V N 2.331 122.256 119.914 0.020 0.000 2.694 43 V HA -0.011 4.109 4.120 -0.000 0.000 0.306 43 V C 1.134 177.278 176.094 0.084 0.000 1.054 43 V CA 0.540 62.873 62.300 0.057 0.000 1.161 43 V CB 0.063 31.937 31.823 0.085 0.000 0.916 43 V HN 0.513 nan 8.190 nan 0.000 0.490 44 R N 2.732 123.278 120.500 0.076 0.000 3.946 44 R HA -0.240 4.100 4.340 -0.000 0.000 0.329 44 R C 1.255 177.594 176.300 0.064 0.000 1.209 44 R CA 0.717 56.869 56.100 0.087 0.000 0.909 44 R CB -1.943 28.446 30.300 0.149 0.000 1.355 44 R HN 1.548 nan 8.270 nan 0.000 0.539 45 G N -0.228 108.593 108.800 0.035 0.000 2.155 45 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 45 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 45 G C 0.108 175.005 174.900 -0.006 0.000 0.983 45 G CA 0.479 45.587 45.100 0.015 0.000 0.676 45 G HN 0.271 nan 8.290 nan 0.000 0.528 46 M N 1.566 121.156 119.600 -0.017 0.000 3.176 46 M HA 0.568 5.048 4.480 -0.000 0.000 0.284 46 M C 0.298 176.514 176.300 -0.141 0.000 1.392 46 M CA -1.371 53.867 55.300 -0.102 0.000 1.520 46 M CB -0.243 32.245 32.600 -0.185 0.000 1.100 46 M HN 0.003 nan 8.290 nan 0.000 0.555 47 L N 2.509 123.668 121.223 -0.107 0.000 2.540 47 L HA 0.412 4.751 4.340 -0.000 0.000 0.276 47 L C 0.907 177.614 176.870 -0.271 0.000 1.212 47 L CA 0.260 54.980 54.840 -0.200 0.000 0.893 47 L CB -0.326 41.727 42.059 -0.011 0.000 1.138 47 L HN 0.708 nan 8.230 nan 0.000 0.491 48 G N 2.891 111.383 108.800 -0.514 0.000 2.524 48 G HA2 0.715 4.675 3.960 -0.000 0.000 0.310 48 G HA3 0.715 4.675 3.960 -0.000 0.000 0.310 48 G C -1.503 172.919 174.900 -0.796 0.000 1.279 48 G CA -0.301 44.586 45.100 -0.355 0.000 0.974 48 G HN 0.255 nan 8.290 nan 0.000 0.484 49 F N -0.414 119.511 119.950 -0.041 0.000 2.613 49 F HA 0.717 5.244 4.527 -0.001 0.000 0.314 49 F C 0.227 175.976 175.800 -0.084 0.000 1.075 49 F CA -0.732 57.223 58.000 -0.076 0.000 0.945 49 F CB 3.027 42.006 39.000 -0.035 0.000 1.310 49 F HN 0.366 nan 8.300 nan 0.000 0.467 50 T N 0.589 115.193 114.554 0.083 0.000 2.916 50 T HA 0.763 5.113 4.350 -0.000 0.000 0.298 50 T C -0.274 174.464 174.700 0.062 0.000 1.031 50 T CA -0.807 61.315 62.100 0.038 0.000 0.993 50 T CB 1.875 70.698 68.868 -0.074 0.000 1.045 50 T HN 0.997 nan 8.240 nan 0.000 0.454 51 G N 1.196 110.038 108.800 0.070 0.000 2.753 51 G HA2 0.745 4.705 3.960 -0.000 0.000 0.303 51 G HA3 0.745 4.705 3.960 -0.000 0.000 0.303 51 G C -0.913 174.031 174.900 0.074 0.000 1.242 51 G CA -0.513 44.624 45.100 0.062 0.000 0.810 51 G HN 0.866 nan 8.290 nan 0.000 0.515 52 T N -2.599 112.001 114.554 0.076 0.000 2.912 52 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 52 T C -1.447 173.347 174.700 0.157 0.000 1.030 52 T CA -0.587 61.571 62.100 0.097 0.000 1.020 52 T CB 2.123 71.024 68.868 0.055 0.000 1.056 52 T HN 0.717 nan 8.240 nan 0.000 0.480 53 Y N 1.763 122.083 120.300 0.033 0.000 2.326 53 Y HA 0.390 4.940 4.550 -0.001 0.000 0.331 53 Y C 0.401 176.320 175.900 0.032 0.000 0.962 53 Y CA -0.794 57.330 58.100 0.041 0.000 1.167 53 Y CB 0.898 39.385 38.460 0.045 0.000 1.148 53 Y HN 0.926 nan 8.280 nan 0.000 0.463 54 K N 4.890 125.027 120.400 -0.438 0.000 3.156 54 K HA -0.270 4.050 4.320 -0.000 0.000 0.266 54 K C 0.921 177.450 176.600 -0.119 0.000 0.966 54 K CA 1.001 57.091 56.287 -0.329 0.000 0.719 54 K CB -1.729 30.489 32.500 -0.470 0.000 1.333 54 K HN 1.285 nan 8.250 nan 0.000 0.468 55 G N -0.184 108.583 108.800 -0.056 0.000 2.199 55 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 55 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 55 G C 0.027 174.942 174.900 0.025 0.000 0.982 55 G CA 0.393 45.486 45.100 -0.012 0.000 0.632 55 G HN 0.353 nan 8.290 nan 0.000 0.529 56 R N 0.982 121.515 120.500 0.056 0.000 2.346 56 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 56 R C 0.216 176.577 176.300 0.101 0.000 0.983 56 R CA -0.630 55.521 56.100 0.084 0.000 0.880 56 R CB 0.756 31.124 30.300 0.114 0.000 1.100 56 R HN 0.282 nan 8.270 nan 0.000 0.453 57 K N 4.731 125.179 120.400 0.080 0.000 2.416 57 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 57 K C -0.504 176.152 176.600 0.092 0.000 1.037 57 K CA 0.193 56.527 56.287 0.079 0.000 0.995 57 K CB 0.429 32.969 32.500 0.067 0.000 0.938 57 K HN 0.385 nan 8.250 nan 0.000 0.475 58 I N 2.319 122.947 120.570 0.097 0.000 2.722 58 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 58 I C -0.533 175.644 176.117 0.101 0.000 1.161 58 I CA -0.620 60.736 61.300 0.093 0.000 1.032 58 I CB 2.124 40.174 38.000 0.083 0.000 1.244 58 I HN 0.578 nan 8.210 nan 0.000 0.421 59 S N 3.342 119.115 115.700 0.122 0.000 2.621 59 S HA 0.749 5.218 4.470 -0.000 0.000 0.302 59 S C -0.812 173.878 174.600 0.149 0.000 1.093 59 S CA -0.624 57.673 58.200 0.163 0.000 1.017 59 S CB 2.890 66.265 63.200 0.291 0.000 1.077 59 S HN 0.429 nan 8.310 nan 0.000 0.517 60 V N 3.823 123.847 119.914 0.184 0.000 2.668 60 V HA 0.789 4.909 4.120 -0.000 0.000 0.304 60 V C -1.280 174.938 176.094 0.207 0.000 1.071 60 V CA -0.498 61.896 62.300 0.157 0.000 0.894 60 V CB 1.606 33.503 31.823 0.125 0.000 1.008 60 V HN 0.956 nan 8.190 nan 0.000 0.425 61 M N 5.515 125.182 119.600 0.112 0.000 2.413 61 M HA 0.718 5.198 4.480 -0.000 0.000 0.287 61 M C -0.004 176.254 176.300 -0.070 0.000 1.186 61 M CA -0.191 55.137 55.300 0.046 0.000 0.927 61 M CB 2.069 34.693 32.600 0.039 0.000 1.715 61 M HN 0.856 nan 8.290 nan 0.000 0.478 62 G N 2.184 110.906 108.800 -0.131 0.000 2.491 62 G HA2 0.164 4.123 3.960 -0.000 0.000 0.238 62 G HA3 0.164 4.123 3.960 -0.000 0.000 0.238 62 G C 0.205 174.894 174.900 -0.352 0.000 1.277 62 G CA -0.085 44.871 45.100 -0.240 0.000 0.851 62 G HN 1.020 nan 8.290 nan 0.000 0.573 63 H N 0.790 119.743 119.070 -0.194 0.000 2.893 63 H HA 0.387 4.943 4.556 0.000 0.000 0.270 63 H C 1.079 176.417 175.328 0.017 0.000 1.095 63 H CA -0.154 55.799 56.048 -0.159 0.000 1.186 63 H CB 0.261 30.022 29.762 -0.002 0.000 1.562 63 H HN 1.192 nan 8.280 nan 0.000 0.536 64 G N 1.929 110.791 108.800 0.103 0.000 2.828 64 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.463 64 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.463 64 G C -0.423 174.627 174.900 0.250 0.000 1.394 64 G CA -0.178 45.024 45.100 0.169 0.000 0.862 64 G HN 0.286 nan 8.290 nan 0.000 0.540 65 M N 1.145 120.835 119.600 0.149 0.000 2.233 65 M HA 0.548 5.028 4.480 -0.000 0.000 0.355 65 M C 0.831 177.194 176.300 0.105 0.000 1.191 65 M CA 0.794 56.172 55.300 0.131 0.000 1.101 65 M CB 1.009 33.650 32.600 0.068 0.000 1.592 65 M HN 2.512 nan 8.290 nan 0.000 0.461 66 G N 1.949 110.799 108.800 0.084 0.000 2.662 66 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 66 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 66 G C 0.120 175.012 174.900 -0.013 0.000 1.271 66 G CA -0.861 44.262 45.100 0.038 0.000 0.816 66 G HN 0.783 nan 8.290 nan 0.000 0.608 67 I N 1.110 121.659 120.570 -0.035 0.000 2.163 67 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 67 I C 0.160 176.242 176.117 -0.058 0.000 1.085 67 I CA 2.027 63.286 61.300 -0.068 0.000 1.347 67 I CB -0.709 37.251 38.000 -0.067 0.000 1.044 67 I HN 0.432 nan 8.210 nan 0.000 0.408 68 P HA -0.146 nan 4.420 nan 0.000 0.217 68 P C 1.865 179.122 177.300 -0.071 0.000 1.150 68 P CA 1.377 64.449 63.100 -0.047 0.000 0.832 68 P CB 0.069 31.752 31.700 -0.028 0.000 0.787 69 S N -0.642 115.041 115.700 -0.028 0.000 2.338 69 S HA -0.163 4.306 4.470 -0.000 0.000 0.218 69 S C 2.118 176.739 174.600 0.034 0.000 1.032 69 S CA 1.632 59.834 58.200 0.005 0.000 0.999 69 S CB -1.275 61.998 63.200 0.121 0.000 0.905 69 S HN 0.359 nan 8.310 nan 0.000 0.439 70 C N 1.078 120.395 119.300 0.029 0.000 2.432 70 C HA 0.174 4.634 4.460 -0.000 0.000 0.282 70 C C 2.688 177.649 174.990 -0.048 0.000 1.388 70 C CA 0.661 59.674 59.018 -0.007 0.000 1.777 70 C CB -1.726 25.761 27.740 -0.422 0.000 1.882 70 C HN 0.474 nan 8.230 nan 0.000 0.520 71 S N 1.500 117.147 115.700 -0.088 0.000 2.402 71 S HA 0.000 4.470 4.470 -0.000 0.000 0.229 71 S C 1.687 176.208 174.600 -0.131 0.000 1.021 71 S CA 1.635 59.785 58.200 -0.083 0.000 0.974 71 S CB -0.386 62.775 63.200 -0.065 0.000 0.800 71 S HN 0.716 nan 8.310 nan 0.000 0.484 72 I N 0.132 120.556 120.570 -0.243 0.000 2.142 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 72 I C 2.012 177.905 176.117 -0.373 0.000 1.078 72 I CA 1.412 62.459 61.300 -0.422 0.000 1.343 72 I CB -0.344 37.181 38.000 -0.792 0.000 1.046 72 I HN 0.259 nan 8.210 nan 0.000 0.405 73 Y N 0.611 120.820 120.300 -0.153 0.000 2.200 73 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 73 Y C 2.617 178.445 175.900 -0.121 0.000 1.137 73 Y CA 1.185 59.216 58.100 -0.115 0.000 1.163 73 Y CB -1.013 37.410 38.460 -0.062 0.000 0.988 73 Y HN 0.110 nan 8.280 nan 0.000 0.518 74 A N 0.244 123.090 122.820 0.044 0.000 1.902 74 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 74 A C 2.353 179.890 177.584 -0.078 0.000 1.181 74 A CA 1.808 53.840 52.037 -0.009 0.000 0.623 74 A CB -0.558 18.443 19.000 0.001 0.000 0.818 74 A HN 0.227 nan 8.150 nan 0.000 0.443 75 K N 0.345 120.655 120.400 -0.150 0.000 2.009 75 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 75 K C 1.790 178.204 176.600 -0.310 0.000 1.049 75 K CA 2.126 58.197 56.287 -0.361 0.000 0.929 75 K CB -0.456 31.783 32.500 -0.435 0.000 0.714 75 K HN 0.667 nan 8.250 nan 0.000 0.440 76 E N 0.534 120.636 120.200 -0.163 0.000 2.110 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 76 E C 2.255 178.895 176.600 0.067 0.000 0.988 76 E CA 1.040 57.417 56.400 -0.037 0.000 0.804 76 E CB -0.105 29.639 29.700 0.074 0.000 0.745 76 E HN 0.256 nan 8.360 nan 0.000 0.458 77 L N 0.606 121.826 121.223 -0.006 0.000 2.083 77 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 77 L C 2.390 179.271 176.870 0.020 0.000 1.083 77 L CA 0.913 55.728 54.840 -0.043 0.000 0.752 77 L CB -0.302 41.621 42.059 -0.226 0.000 0.899 77 L HN 0.156 nan 8.230 nan 0.000 0.433 78 I N -0.473 120.076 120.570 -0.035 0.000 2.133 78 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 78 I C 2.735 178.833 176.117 -0.031 0.000 1.074 78 I CA 1.999 63.287 61.300 -0.019 0.000 1.342 78 I CB -0.548 37.441 38.000 -0.019 0.000 1.053 78 I HN 0.381 nan 8.210 nan 0.000 0.404 79 T N -2.730 111.754 114.554 -0.116 0.000 2.942 79 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 79 T C 1.317 175.952 174.700 -0.107 0.000 1.062 79 T CA 1.100 63.136 62.100 -0.106 0.000 1.139 79 T CB -0.167 68.588 68.868 -0.189 0.000 0.883 79 T HN 0.165 nan 8.240 nan 0.000 0.468 80 D N -0.274 120.046 120.400 -0.133 0.000 2.392 80 D HA 0.245 4.885 4.640 -0.000 0.000 0.206 80 D C 0.480 176.421 176.300 -0.598 0.000 1.046 80 D CA 0.276 54.071 54.000 -0.342 0.000 0.865 80 D CB 0.129 40.698 40.800 -0.385 0.000 0.969 80 D HN 0.500 nan 8.370 nan 0.000 0.509 81 F N -0.602 119.338 119.950 -0.016 0.000 2.781 81 F HA 0.318 4.845 4.527 0.000 0.000 0.322 81 F C 1.502 177.324 175.800 0.038 0.000 1.108 81 F CA -0.213 57.809 58.000 0.037 0.000 1.179 81 F CB 1.141 40.160 39.000 0.031 0.000 1.072 81 F HN -0.035 nan 8.300 nan 0.000 0.545 82 G N 1.143 110.010 108.800 0.112 0.000 2.153 82 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 82 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 82 G C 0.131 175.088 174.900 0.094 0.000 0.994 82 G CA 0.168 45.321 45.100 0.087 0.000 0.698 82 G HN 0.149 nan 8.290 nan 0.000 0.521 83 V N 0.111 120.080 119.914 0.092 0.000 2.585 83 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 83 V C 1.547 177.676 176.094 0.058 0.000 1.035 83 V CA 1.256 63.598 62.300 0.069 0.000 1.084 83 V CB 1.395 33.230 31.823 0.021 0.000 0.953 83 V HN 0.456 nan 8.190 nan 0.000 0.483 84 K N 2.920 123.356 120.400 0.059 0.000 2.276 84 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 84 K C 0.177 176.808 176.600 0.050 0.000 1.052 84 K CA 0.490 56.809 56.287 0.055 0.000 0.984 84 K CB 0.378 32.909 32.500 0.052 0.000 0.836 84 K HN 0.510 nan 8.250 nan 0.000 0.490 85 K N 1.033 121.462 120.400 0.048 0.000 2.427 85 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 85 K C -1.135 175.492 176.600 0.045 0.000 0.931 85 K CA -0.413 55.901 56.287 0.044 0.000 0.793 85 K CB 2.593 35.114 32.500 0.034 0.000 1.211 85 K HN -0.109 nan 8.250 nan 0.000 0.426 86 I N 3.995 124.597 120.570 0.055 0.000 2.406 86 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 86 I C -0.560 175.599 176.117 0.070 0.000 0.999 86 I CA -0.765 60.570 61.300 0.058 0.000 1.124 86 I CB 1.474 39.513 38.000 0.064 0.000 1.289 86 I HN 0.407 nan 8.210 nan 0.000 0.441 87 I N 6.327 126.930 120.570 0.055 0.000 2.359 87 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 87 I C 0.264 176.420 176.117 0.064 0.000 1.018 87 I CA -0.584 60.748 61.300 0.053 0.000 1.173 87 I CB 1.108 39.116 38.000 0.013 0.000 1.326 87 I HN 0.556 nan 8.210 nan 0.000 0.462 88 R N 6.483 127.037 120.500 0.091 0.000 2.442 88 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 88 R C -0.682 175.664 176.300 0.076 0.000 1.069 88 R CA -0.290 55.879 56.100 0.115 0.000 1.022 88 R CB 0.882 31.251 30.300 0.116 0.000 0.976 88 R HN 0.534 nan 8.270 nan 0.000 0.443 89 V N 2.468 122.420 119.914 0.063 0.000 2.289 89 V HA 0.648 4.768 4.120 -0.000 0.000 0.272 89 V C 0.211 176.338 176.094 0.055 0.000 1.026 89 V CA -0.439 61.883 62.300 0.036 0.000 0.807 89 V CB 0.865 32.687 31.823 -0.001 0.000 1.044 89 V HN 0.839 nan 8.190 nan 0.000 0.443 90 G N 3.084 111.924 108.800 0.066 0.000 2.820 90 G HA2 0.794 4.754 3.960 -0.000 0.000 0.291 90 G HA3 0.794 4.754 3.960 -0.000 0.000 0.291 90 G C -0.271 174.679 174.900 0.084 0.000 1.323 90 G CA -0.149 45.002 45.100 0.085 0.000 1.055 90 G HN 1.063 nan 8.290 nan 0.000 0.520 91 S N -2.472 113.287 115.700 0.100 0.000 2.739 91 S HA 0.789 5.259 4.470 -0.000 0.000 0.306 91 S C -0.132 174.482 174.600 0.024 0.000 1.115 91 S CA -0.174 58.065 58.200 0.064 0.000 0.985 91 S CB 1.100 64.423 63.200 0.205 0.000 1.133 91 S HN 1.919 nan 8.310 nan 0.000 0.541 92 C N -1.560 117.724 119.300 -0.027 0.000 3.292 92 C HA 0.904 5.364 4.460 -0.000 0.000 0.338 92 C C 0.033 174.978 174.990 -0.075 0.000 1.323 92 C CA -0.405 58.597 59.018 -0.027 0.000 1.232 92 C CB 0.687 28.405 27.740 -0.037 0.000 1.517 92 C HN 1.311 nan 8.230 nan 0.000 0.470 93 G N 0.554 109.291 108.800 -0.105 0.000 2.372 93 G HA2 0.785 4.745 3.960 -0.000 0.000 0.323 93 G HA3 0.785 4.745 3.960 -0.000 0.000 0.323 93 G C -0.167 174.564 174.900 -0.282 0.000 1.152 93 G CA 0.126 45.103 45.100 -0.205 0.000 0.906 93 G HN 1.744 nan 8.290 nan 0.000 0.460 94 A N 1.301 123.878 122.820 -0.404 0.000 2.327 94 A HA 0.554 4.874 4.320 -0.000 0.000 0.283 94 A C 1.198 178.385 177.584 -0.661 0.000 1.127 94 A CA -0.033 51.695 52.037 -0.516 0.000 0.810 94 A CB 1.293 19.928 19.000 -0.609 0.000 1.066 94 A HN 1.597 nan 8.150 nan 0.000 0.492 95 V N 0.135 119.812 119.914 -0.395 0.000 3.635 95 V HA 0.282 4.402 4.120 -0.000 0.000 0.266 95 V C 0.706 176.745 176.094 -0.093 0.000 1.316 95 V CA 0.104 62.243 62.300 -0.267 0.000 1.060 95 V CB -0.731 30.997 31.823 -0.158 0.000 0.820 95 V HN 0.701 nan 8.190 nan 0.000 0.447 96 R N 1.706 122.167 120.500 -0.067 0.000 2.459 96 R HA 0.410 4.750 4.340 -0.000 0.000 0.281 96 R C 1.686 178.069 176.300 0.138 0.000 1.050 96 R CA 0.546 56.664 56.100 0.030 0.000 1.055 96 R CB 1.268 31.575 30.300 0.011 0.000 1.045 96 R HN 0.507 nan 8.270 nan 0.000 0.495 97 T N -2.551 112.060 114.554 0.095 0.000 2.995 97 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 97 T C 0.965 175.697 174.700 0.055 0.000 1.091 97 T CA 1.126 63.268 62.100 0.071 0.000 1.128 97 T CB -0.108 68.769 68.868 0.014 0.000 0.891 97 T HN 0.687 nan 8.240 nan 0.000 0.492 98 D N 0.815 121.244 120.400 0.049 0.000 2.340 98 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 98 D C 0.017 176.338 176.300 0.036 0.000 1.081 98 D CA -0.381 53.636 54.000 0.029 0.000 0.842 98 D CB -0.255 40.553 40.800 0.013 0.000 0.934 98 D HN 0.328 nan 8.370 nan 0.000 0.511 99 V N 1.169 121.126 119.914 0.071 0.000 2.417 99 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 99 V C 0.068 176.228 176.094 0.110 0.000 1.024 99 V CA -0.785 61.545 62.300 0.050 0.000 0.861 99 V CB 1.810 33.631 31.823 -0.003 0.000 0.985 99 V HN -0.014 nan 8.190 nan 0.000 0.436 100 K N 3.849 124.284 120.400 0.059 0.000 2.221 100 K HA 0.589 4.909 4.320 -0.000 0.000 0.243 100 K C -0.410 176.213 176.600 0.039 0.000 0.968 100 K CA -0.973 55.357 56.287 0.072 0.000 0.846 100 K CB 2.081 34.594 32.500 0.022 0.000 1.141 100 K HN 0.442 nan 8.250 nan 0.000 0.434 101 L N 2.460 123.711 121.223 0.048 0.000 2.593 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.287 101 L C 0.997 177.842 176.870 -0.041 0.000 1.243 101 L CA 0.902 55.741 54.840 -0.002 0.000 0.890 101 L CB -0.129 41.945 42.059 0.025 0.000 1.134 101 L HN 0.686 nan 8.230 nan 0.000 0.502 102 R N -0.146 120.279 120.500 -0.124 0.000 3.840 102 R HA -0.159 4.181 4.340 -0.000 0.000 0.464 102 R C -0.274 175.947 176.300 -0.130 0.000 0.986 102 R CA 0.828 56.833 56.100 -0.158 0.000 1.305 102 R CB -1.335 28.944 30.300 -0.035 0.000 1.950 102 R HN 0.666 nan 8.270 nan 0.000 0.526 103 D N 0.640 120.979 120.400 -0.101 0.000 2.423 103 D HA 0.186 4.826 4.640 -0.000 0.000 0.238 103 D C 0.067 176.305 176.300 -0.104 0.000 1.142 103 D CA 0.281 54.236 54.000 -0.075 0.000 0.884 103 D CB 0.849 41.619 40.800 -0.050 0.000 1.199 103 D HN -0.126 nan 8.370 nan 0.000 0.438 104 V N 2.415 122.287 119.914 -0.071 0.000 2.394 104 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 104 V C 0.180 176.246 176.094 -0.047 0.000 1.031 104 V CA -0.680 61.579 62.300 -0.069 0.000 0.881 104 V CB 1.460 33.255 31.823 -0.047 0.000 0.982 104 V HN 0.380 nan 8.190 nan 0.000 0.451 105 V N 3.855 123.741 119.914 -0.046 0.000 2.628 105 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 105 V C -0.607 175.482 176.094 -0.008 0.000 1.045 105 V CA -0.748 61.537 62.300 -0.024 0.000 0.905 105 V CB 1.983 33.791 31.823 -0.025 0.000 0.997 105 V HN 0.648 nan 8.190 nan 0.000 0.436 106 I N 3.646 124.219 120.570 0.006 0.000 2.382 106 I HA 0.561 4.731 4.170 -0.000 0.000 0.286 106 I C 0.895 177.040 176.117 0.046 0.000 1.002 106 I CA -0.467 60.845 61.300 0.020 0.000 1.135 106 I CB 1.860 39.862 38.000 0.004 0.000 1.288 106 I HN 0.916 nan 8.210 nan 0.000 0.448 107 G N 5.917 114.769 108.800 0.086 0.000 2.770 107 G HA2 0.192 4.152 3.960 -0.000 0.000 0.307 107 G HA3 0.192 4.152 3.960 -0.000 0.000 0.307 107 G C 0.736 175.733 174.900 0.162 0.000 0.863 107 G CA -0.396 44.786 45.100 0.136 0.000 1.595 107 G HN 0.767 nan 8.290 nan 0.000 0.496 108 M N 2.380 122.028 119.600 0.080 0.000 2.213 108 M HA 0.079 4.559 4.480 -0.000 0.000 0.263 108 M C 1.176 177.492 176.300 0.027 0.000 1.062 108 M CA 1.521 56.839 55.300 0.030 0.000 1.105 108 M CB 0.181 32.798 32.600 0.028 0.000 1.385 108 M HN 0.431 nan 8.290 nan 0.000 0.417 109 G N -0.718 108.142 108.800 0.099 0.000 2.658 109 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 109 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 109 G C -1.991 173.025 174.900 0.195 0.000 1.320 109 G CA -0.381 44.793 45.100 0.124 0.000 0.933 109 G HN 0.337 nan 8.290 nan 0.000 0.476 110 A N -0.153 122.767 122.820 0.167 0.000 2.446 110 A HA 0.579 4.898 4.320 -0.000 0.000 0.282 110 A C -0.017 177.532 177.584 -0.059 0.000 1.102 110 A CA -0.532 51.525 52.037 0.034 0.000 0.737 110 A CB 0.228 19.178 19.000 -0.083 0.000 1.212 110 A HN 0.937 nan 8.150 nan 0.000 0.434 111 C N 0.722 119.965 119.300 -0.096 0.000 2.639 111 C HA 0.860 5.319 4.460 -0.000 0.000 0.360 111 C C 1.135 175.798 174.990 -0.544 0.000 1.351 111 C CA 0.100 58.997 59.018 -0.203 0.000 2.408 111 C CB 0.970 28.685 27.740 -0.041 0.000 2.517 111 C HN 0.950 nan 8.230 nan 0.000 0.696 112 T N -0.635 113.549 114.554 -0.617 0.000 2.840 112 T HA 0.361 4.711 4.350 -0.000 0.000 0.317 112 T C -0.757 173.647 174.700 -0.493 0.000 1.401 112 T CA -0.381 61.256 62.100 -0.771 0.000 1.028 112 T CB 1.195 69.841 68.868 -0.370 0.000 1.317 112 T HN 0.781 nan 8.240 nan 0.000 0.495 113 D N 0.919 121.118 120.400 -0.336 0.000 2.402 113 D HA 0.263 4.903 4.640 -0.000 0.000 0.216 113 D C 0.716 177.001 176.300 -0.026 0.000 1.128 113 D CA -0.229 53.758 54.000 -0.021 0.000 0.833 113 D CB 0.287 41.202 40.800 0.191 0.000 0.971 113 D HN 0.301 nan 8.370 nan 0.000 0.503 114 S N 0.032 115.687 115.700 -0.075 0.000 2.603 114 S HA 0.196 4.666 4.470 -0.000 0.000 0.268 114 S C 0.831 175.414 174.600 -0.028 0.000 1.317 114 S CA -0.544 57.630 58.200 -0.043 0.000 1.012 114 S CB 1.323 64.487 63.200 -0.060 0.000 0.926 114 S HN 0.112 nan 8.310 nan 0.000 0.539 115 K N 1.937 122.329 120.400 -0.013 0.000 2.404 115 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 115 K C 1.558 178.155 176.600 -0.006 0.000 1.023 115 K CA 0.446 56.730 56.287 -0.005 0.000 1.094 115 K CB -0.149 32.350 32.500 -0.002 0.000 0.841 115 K HN 0.631 nan 8.250 nan 0.000 0.523 116 V N -2.135 117.770 119.914 -0.015 0.000 2.427 116 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 116 V C 1.284 177.369 176.094 -0.015 0.000 1.051 116 V CA 1.721 64.011 62.300 -0.017 0.000 1.048 116 V CB -0.618 31.190 31.823 -0.026 0.000 0.666 116 V HN 0.288 nan 8.190 nan 0.000 0.456 117 N N 0.261 118.959 118.700 -0.003 0.000 2.300 117 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 117 N C 2.032 177.582 175.510 0.068 0.000 1.016 117 N CA 0.831 53.884 53.050 0.006 0.000 0.876 117 N CB -0.189 38.339 38.487 0.067 0.000 0.979 117 N HN 0.453 nan 8.380 nan 0.000 0.432 118 R N 0.715 121.256 120.500 0.069 0.000 2.105 118 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 118 R C 2.039 178.363 176.300 0.040 0.000 1.135 118 R CA 1.251 57.395 56.100 0.073 0.000 0.967 118 R CB -0.227 30.095 30.300 0.036 0.000 0.861 118 R HN 0.320 nan 8.270 nan 0.000 0.442 119 M N -0.285 119.324 119.600 0.015 0.000 2.229 119 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 119 M C 2.020 178.319 176.300 -0.001 0.000 1.063 119 M CA 1.577 56.876 55.300 -0.003 0.000 1.114 119 M CB -0.166 32.428 32.600 -0.010 0.000 1.387 119 M HN 0.112 nan 8.290 nan 0.000 0.420 120 R N -1.185 119.321 120.500 0.011 0.000 2.161 120 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 120 R C 0.649 177.020 176.300 0.119 0.000 1.055 120 R CA 0.720 56.822 56.100 0.004 0.000 0.996 120 R CB 0.245 30.494 30.300 -0.086 0.000 0.901 120 R HN 0.161 nan 8.270 nan 0.000 0.456 121 F N 1.063 120.966 119.950 -0.078 0.000 2.850 121 F HA 0.283 4.810 4.527 -0.000 0.000 0.329 121 F C -0.217 175.561 175.800 -0.036 0.000 1.182 121 F CA -0.718 57.268 58.000 -0.023 0.000 1.270 121 F CB 0.127 39.163 39.000 0.061 0.000 0.979 121 F HN -0.184 nan 8.300 nan 0.000 0.506 122 K N 0.891 121.235 120.400 -0.094 0.000 3.069 122 K HA -0.311 4.009 4.320 -0.000 0.000 0.267 122 K C 0.206 176.548 176.600 -0.430 0.000 1.082 122 K CA 1.107 57.246 56.287 -0.247 0.000 0.782 122 K CB -1.323 31.012 32.500 -0.275 0.000 1.230 122 K HN 0.493 nan 8.250 nan 0.000 0.488 123 D N -1.157 119.119 120.400 -0.207 0.000 3.041 123 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 123 D C -0.175 176.023 176.300 -0.170 0.000 1.157 123 D CA 1.907 55.806 54.000 -0.169 0.000 0.876 123 D CB -0.742 39.954 40.800 -0.173 0.000 1.107 123 D HN 0.735 nan 8.370 nan 0.000 0.422 124 H N -0.618 118.524 119.070 0.119 0.000 2.580 124 H HA 0.483 5.038 4.556 -0.000 0.000 0.324 124 H C -0.133 175.359 175.328 0.274 0.000 1.436 124 H CA -0.851 55.295 56.048 0.162 0.000 1.464 124 H CB 0.576 30.401 29.762 0.106 0.000 1.752 124 H HN -0.104 nan 8.280 nan 0.000 0.726 125 D N 0.812 121.445 120.400 0.390 0.000 2.339 125 D HA 0.039 4.678 4.640 -0.000 0.000 0.241 125 D C -0.998 175.446 176.300 0.240 0.000 1.183 125 D CA -0.066 54.076 54.000 0.236 0.000 0.859 125 D CB -0.038 40.830 40.800 0.114 0.000 1.067 125 D HN 0.288 nan 8.370 nan 0.000 0.484 126 Y N 1.978 122.260 120.300 -0.030 0.000 2.350 126 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 126 Y C -0.138 175.625 175.900 -0.228 0.000 1.006 126 Y CA -1.458 56.370 58.100 -0.453 0.000 1.166 126 Y CB 0.800 38.843 38.460 -0.694 0.000 1.168 126 Y HN 0.420 nan 8.280 nan 0.000 0.502 127 A N 6.157 128.434 122.820 -0.905 0.000 2.457 127 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 127 A C 0.202 177.295 177.584 -0.817 0.000 1.288 127 A CA -0.032 51.632 52.037 -0.621 0.000 0.956 127 A CB -1.045 17.721 19.000 -0.390 0.000 1.135 127 A HN 1.025 nan 8.150 nan 0.000 0.535 128 A N 4.260 126.848 122.820 -0.386 0.000 2.457 128 A HA 0.506 4.826 4.320 -0.000 0.000 0.298 128 A C 0.349 177.974 177.584 0.068 0.000 1.288 128 A CA -0.205 51.814 52.037 -0.030 0.000 0.956 128 A CB -0.860 18.257 19.000 0.195 0.000 1.135 128 A HN 1.165 nan 8.150 nan 0.000 0.535 129 I N -0.516 119.971 120.570 -0.138 0.000 2.693 129 I HA 0.856 5.025 4.170 -0.000 0.000 0.303 129 I C 0.383 176.045 176.117 -0.758 0.000 1.025 129 I CA -1.165 59.954 61.300 -0.302 0.000 1.086 129 I CB 2.000 39.873 38.000 -0.211 0.000 1.268 129 I HN 0.468 nan 8.210 nan 0.000 0.440 130 A N 2.701 125.002 122.820 -0.864 0.000 2.327 130 A HA 0.181 4.501 4.320 -0.000 0.000 0.255 130 A C -0.300 177.083 177.584 -0.335 0.000 1.099 130 A CA -0.116 51.438 52.037 -0.804 0.000 0.801 130 A CB 0.101 18.836 19.000 -0.443 0.000 1.062 130 A HN 0.902 nan 8.150 nan 0.000 0.496 131 D N -0.770 119.502 120.400 -0.213 0.000 2.390 131 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 131 D C 0.666 176.947 176.300 -0.032 0.000 1.144 131 D CA -0.078 53.878 54.000 -0.072 0.000 0.880 131 D CB 0.171 40.945 40.800 -0.044 0.000 1.182 131 D HN 0.369 nan 8.370 nan 0.000 0.451 132 F N 3.562 123.466 119.950 -0.076 0.000 2.102 132 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 132 F C 1.869 177.647 175.800 -0.038 0.000 1.105 132 F CA 1.374 59.340 58.000 -0.057 0.000 1.239 132 F CB 0.026 39.000 39.000 -0.044 0.000 0.991 132 F HN 0.445 nan 8.300 nan 0.000 0.474 133 E N 0.315 120.405 120.200 -0.183 0.000 2.110 133 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 133 E C 2.350 178.795 176.600 -0.259 0.000 0.988 133 E CA 1.584 57.816 56.400 -0.279 0.000 0.804 133 E CB -0.531 29.150 29.700 -0.030 0.000 0.745 133 E HN 0.525 nan 8.360 nan 0.000 0.458 134 M N 0.255 119.757 119.600 -0.162 0.000 2.159 134 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 134 M C 2.238 178.440 176.300 -0.163 0.000 1.063 134 M CA 1.448 56.675 55.300 -0.123 0.000 1.110 134 M CB -0.397 32.161 32.600 -0.071 0.000 1.374 134 M HN 0.023 nan 8.290 nan 0.000 0.411 135 T N -0.231 114.186 114.554 -0.228 0.000 2.737 135 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 135 T C 1.857 176.398 174.700 -0.265 0.000 1.038 135 T CA 1.094 63.066 62.100 -0.214 0.000 1.144 135 T CB -0.337 68.411 68.868 -0.200 0.000 0.866 135 T HN 0.364 nan 8.240 nan 0.000 0.434 136 R N 1.261 121.477 120.500 -0.474 0.000 2.091 136 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 136 R C 2.027 178.203 176.300 -0.206 0.000 1.136 136 R CA 1.532 57.397 56.100 -0.392 0.000 0.959 136 R CB -0.440 29.504 30.300 -0.593 0.000 0.856 136 R HN 0.309 nan 8.270 nan 0.000 0.437 137 N N 0.789 119.379 118.700 -0.184 0.000 2.069 137 N HA -0.169 4.570 4.740 -0.000 0.000 0.191 137 N C 1.677 177.140 175.510 -0.079 0.000 1.031 137 N CA 1.717 54.705 53.050 -0.103 0.000 0.852 137 N CB -0.513 37.924 38.487 -0.083 0.000 1.018 137 N HN 0.323 nan 8.380 nan 0.000 0.423 138 A N 0.709 123.477 122.820 -0.087 0.000 1.902 138 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 138 A C 2.534 180.086 177.584 -0.054 0.000 1.181 138 A CA 1.359 53.358 52.037 -0.064 0.000 0.623 138 A CB -0.779 18.186 19.000 -0.058 0.000 0.818 138 A HN 0.113 nan 8.150 nan 0.000 0.443 139 V N 0.630 120.505 119.914 -0.066 0.000 2.343 139 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 139 V C 2.139 178.212 176.094 -0.034 0.000 1.051 139 V CA 2.302 64.574 62.300 -0.046 0.000 1.036 139 V CB -0.811 30.981 31.823 -0.052 0.000 0.654 139 V HN 0.486 nan 8.190 nan 0.000 0.451 140 D N 0.400 120.774 120.400 -0.042 0.000 2.144 140 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 140 D C 2.221 178.512 176.300 -0.015 0.000 0.978 140 D CA 1.572 55.557 54.000 -0.025 0.000 0.833 140 D CB -0.324 40.459 40.800 -0.028 0.000 0.961 140 D HN 0.432 nan 8.370 nan 0.000 0.470 141 A N 1.013 123.821 122.820 -0.020 0.000 1.898 141 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 141 A C 2.308 179.889 177.584 -0.004 0.000 1.181 141 A CA 2.060 54.092 52.037 -0.008 0.000 0.620 141 A CB -0.692 18.298 19.000 -0.016 0.000 0.819 141 A HN 0.223 nan 8.150 nan 0.000 0.442 142 A N -0.031 122.782 122.820 -0.012 0.000 1.908 142 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 142 A C 2.139 179.723 177.584 0.001 0.000 1.181 142 A CA 2.088 54.122 52.037 -0.006 0.000 0.627 142 A CB -0.491 18.502 19.000 -0.012 0.000 0.818 142 A HN 0.573 nan 8.150 nan 0.000 0.445 143 K N -0.312 120.087 120.400 -0.001 0.000 2.057 143 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 143 K C 2.082 178.687 176.600 0.010 0.000 1.049 143 K CA 1.317 57.606 56.287 0.004 0.000 0.931 143 K CB -0.341 32.160 32.500 0.002 0.000 0.714 143 K HN 0.360 nan 8.250 nan 0.000 0.440 144 A N 1.012 123.839 122.820 0.011 0.000 2.015 144 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 144 A C 1.647 179.246 177.584 0.024 0.000 1.163 144 A CA 1.238 53.285 52.037 0.018 0.000 0.646 144 A CB -0.128 18.884 19.000 0.020 0.000 0.806 144 A HN 0.159 nan 8.150 nan 0.000 0.448 145 K N -1.133 119.282 120.400 0.025 0.000 2.404 145 K HA 0.155 4.474 4.320 -0.000 0.000 0.194 145 K C 1.011 177.629 176.600 0.029 0.000 1.023 145 K CA 0.641 56.948 56.287 0.033 0.000 1.094 145 K CB -0.216 32.305 32.500 0.035 0.000 0.841 145 K HN 0.706 nan 8.250 nan 0.000 0.523 146 G N 1.584 110.397 108.800 0.021 0.000 2.221 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 146 G C -0.073 174.838 174.900 0.018 0.000 1.041 146 G CA 0.281 45.392 45.100 0.019 0.000 0.807 146 G HN 0.108 nan 8.290 nan 0.000 0.502 147 V N 1.009 120.932 119.914 0.015 0.000 2.370 147 V HA 0.348 4.468 4.120 -0.000 0.000 0.283 147 V C 0.389 176.485 176.094 0.004 0.000 1.023 147 V CA -1.445 60.862 62.300 0.011 0.000 0.857 147 V CB 1.500 33.329 31.823 0.011 0.000 0.985 147 V HN 0.353 nan 8.190 nan 0.000 0.443 148 N N 3.425 122.127 118.700 0.002 0.000 2.492 148 N HA 0.360 5.100 4.740 -0.000 0.000 0.262 148 N C -0.272 175.234 175.510 -0.007 0.000 1.202 148 N CA 0.112 53.161 53.050 -0.001 0.000 0.926 148 N CB 1.811 40.297 38.487 -0.001 0.000 1.078 148 N HN 0.656 nan 8.380 nan 0.000 0.454 149 V N -0.076 119.834 119.914 -0.007 0.000 3.078 149 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 149 V C -0.314 175.775 176.094 -0.007 0.000 1.138 149 V CA -1.128 61.165 62.300 -0.011 0.000 1.007 149 V CB 2.497 34.312 31.823 -0.013 0.000 1.045 149 V HN 0.472 nan 8.190 nan 0.000 0.432 150 R N 0.966 121.461 120.500 -0.007 0.000 2.637 150 R HA 0.857 5.197 4.340 -0.000 0.000 0.291 150 R C -1.644 174.658 176.300 0.003 0.000 0.963 150 R CA -0.745 55.354 56.100 -0.001 0.000 0.901 150 R CB 2.416 32.715 30.300 -0.001 0.000 1.160 150 R HN 0.699 nan 8.270 nan 0.000 0.457 151 V N 1.633 121.553 119.914 0.010 0.000 2.487 151 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 151 V C 0.428 176.539 176.094 0.027 0.000 1.028 151 V CA -0.337 61.973 62.300 0.016 0.000 0.860 151 V CB 1.456 33.287 31.823 0.013 0.000 0.991 151 V HN 1.102 nan 8.190 nan 0.000 0.427 152 G N 4.112 112.934 108.800 0.036 0.000 2.498 152 G HA2 0.156 4.115 3.960 -0.000 0.000 0.181 152 G HA3 0.156 4.115 3.960 -0.000 0.000 0.181 152 G C -1.329 173.607 174.900 0.060 0.000 1.169 152 G CA -0.769 44.358 45.100 0.045 0.000 0.992 152 G HN 0.554 nan 8.290 nan 0.000 0.490 153 N N 0.135 118.876 118.700 0.069 0.000 2.456 153 N HA 0.608 5.348 4.740 -0.000 0.000 0.288 153 N C -0.016 175.547 175.510 0.089 0.000 1.059 153 N CA -0.451 52.650 53.050 0.085 0.000 0.946 153 N CB 1.373 39.919 38.487 0.099 0.000 1.150 153 N HN 0.328 nan 8.380 nan 0.000 0.479 154 L N 1.639 122.915 121.223 0.087 0.000 2.448 154 L HA 0.510 4.850 4.340 -0.000 0.000 0.258 154 L C -0.686 176.264 176.870 0.134 0.000 1.104 154 L CA -0.749 54.143 54.840 0.088 0.000 0.800 154 L CB 0.707 42.789 42.059 0.039 0.000 1.241 154 L HN 0.493 nan 8.230 nan 0.000 0.472 155 F N -0.031 119.923 119.950 0.005 0.000 2.499 155 F HA 0.356 4.883 4.527 -0.001 0.000 0.333 155 F C -0.387 175.412 175.800 -0.002 0.000 1.138 155 F CA -0.398 57.607 58.000 0.008 0.000 0.945 155 F CB 1.498 40.515 39.000 0.029 0.000 1.181 155 F HN 0.242 nan 8.300 nan 0.000 0.435 156 S N 5.526 121.010 115.700 -0.359 0.000 2.399 156 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 156 S C 0.069 174.532 174.600 -0.228 0.000 1.093 156 S CA -0.537 57.542 58.200 -0.202 0.000 1.077 156 S CB 0.713 63.775 63.200 -0.230 0.000 0.980 156 S HN 0.771 nan 8.310 nan 0.000 0.494 157 A N 2.382 125.269 122.820 0.112 0.000 2.304 157 A HA 0.493 4.813 4.320 -0.000 0.000 0.301 157 A C 0.579 178.234 177.584 0.118 0.000 1.132 157 A CA -0.605 51.578 52.037 0.243 0.000 0.819 157 A CB 0.395 19.614 19.000 0.365 0.000 1.094 157 A HN 0.625 nan 8.150 nan 0.000 0.492 158 D N 0.316 120.780 120.400 0.106 0.000 2.271 158 D HA 0.101 4.740 4.640 -0.000 0.000 0.206 158 D C -0.018 176.353 176.300 0.117 0.000 0.967 158 D CA 1.204 55.255 54.000 0.084 0.000 0.867 158 D CB 0.099 40.933 40.800 0.057 0.000 0.960 158 D HN 0.438 nan 8.370 nan 0.000 0.509 159 L N 1.103 122.406 121.223 0.134 0.000 2.318 159 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 159 L C 0.675 177.648 176.870 0.171 0.000 1.008 159 L CA -0.693 54.241 54.840 0.157 0.000 0.846 159 L CB 1.670 43.805 42.059 0.127 0.000 1.220 159 L HN -0.141 nan 8.230 nan 0.000 0.423 160 F N 3.342 123.301 119.950 0.016 0.000 2.091 160 F HA -0.214 4.313 4.527 0.000 0.000 0.299 160 F C 0.793 176.480 175.800 -0.190 0.000 1.103 160 F CA 1.418 59.352 58.000 -0.110 0.000 1.228 160 F CB 0.069 38.931 39.000 -0.231 0.000 0.984 160 F HN 0.298 nan 8.300 nan 0.000 0.477 161 Y N 1.302 121.810 120.300 0.346 0.000 2.736 161 Y HA 0.200 4.749 4.550 -0.001 0.000 0.339 161 Y C 0.686 176.645 175.900 0.099 0.000 1.301 161 Y CA -0.487 57.741 58.100 0.213 0.000 1.676 161 Y CB -0.631 37.963 38.460 0.222 0.000 1.725 161 Y HN -0.196 nan 8.280 nan 0.000 0.466 162 T N 3.611 118.233 114.554 0.113 0.000 2.901 162 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 162 T C -1.065 173.643 174.700 0.013 0.000 1.012 162 T CA -1.457 60.653 62.100 0.016 0.000 1.135 162 T CB 0.825 69.596 68.868 -0.162 0.000 0.936 162 T HN 0.374 nan 8.240 nan 0.000 0.539 163 P HA 0.175 nan 4.420 nan 0.000 0.245 163 P C -0.147 177.123 177.300 -0.050 0.000 1.212 163 P CA 0.387 63.486 63.100 -0.002 0.000 0.774 163 P CB 0.246 31.951 31.700 0.008 0.000 0.999 164 D N 0.632 120.961 120.400 -0.119 0.000 2.502 164 D HA 0.143 4.783 4.640 -0.000 0.000 0.301 164 D C -1.539 174.566 176.300 -0.326 0.000 1.202 164 D CA -2.164 51.733 54.000 -0.172 0.000 0.878 164 D CB 0.690 41.396 40.800 -0.157 0.000 1.062 164 D HN -0.034 nan 8.370 nan 0.000 0.499 165 P HA -0.170 nan 4.420 nan 0.000 0.222 165 P C 1.367 178.527 177.300 -0.233 0.000 1.147 165 P CA 0.527 63.444 63.100 -0.304 0.000 0.790 165 P CB 0.415 32.120 31.700 0.009 0.000 0.780 166 Q N -0.245 119.463 119.800 -0.153 0.000 2.226 166 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 166 Q C 1.988 177.903 176.000 -0.141 0.000 0.975 166 Q CA 1.177 56.925 55.803 -0.091 0.000 0.866 166 Q CB -0.527 28.174 28.738 -0.060 0.000 0.915 166 Q HN 0.132 nan 8.270 nan 0.000 0.440 167 M N -0.334 119.094 119.600 -0.286 0.000 2.267 167 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 167 M C 1.369 177.493 176.300 -0.293 0.000 1.063 167 M CA 1.400 56.508 55.300 -0.321 0.000 1.090 167 M CB -0.502 31.835 32.600 -0.438 0.000 1.392 167 M HN 0.214 nan 8.290 nan 0.000 0.422 168 F N 0.062 119.903 119.950 -0.182 0.000 2.161 168 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 168 F C 1.950 177.686 175.800 -0.107 0.000 1.089 168 F CA 0.751 58.645 58.000 -0.177 0.000 1.282 168 F CB -0.676 38.236 39.000 -0.147 0.000 1.010 168 F HN 0.187 nan 8.300 nan 0.000 0.485 169 D N 0.263 120.724 120.400 0.102 0.000 2.117 169 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 169 D C 2.446 178.785 176.300 0.066 0.000 0.987 169 D CA 1.172 55.213 54.000 0.068 0.000 0.829 169 D CB -0.696 40.131 40.800 0.045 0.000 0.961 169 D HN 0.089 nan 8.370 nan 0.000 0.460 170 V N 1.016 120.958 119.914 0.048 0.000 2.295 170 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 170 V C 2.544 178.734 176.094 0.161 0.000 1.049 170 V CA 1.430 63.794 62.300 0.107 0.000 1.024 170 V CB -0.472 31.370 31.823 0.031 0.000 0.648 170 V HN 0.198 nan 8.190 nan 0.000 0.447 171 M N -0.394 119.234 119.600 0.047 0.000 2.080 171 M HA -0.253 4.226 4.480 -0.000 0.000 0.260 171 M C 2.313 178.679 176.300 0.111 0.000 1.068 171 M CA 2.230 57.568 55.300 0.064 0.000 1.109 171 M CB -0.588 31.990 32.600 -0.038 0.000 1.342 171 M HN 0.409 nan 8.290 nan 0.000 0.405 172 E N 0.854 121.100 120.200 0.076 0.000 2.058 172 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 172 E C 1.860 178.485 176.600 0.041 0.000 0.997 172 E CA 1.463 57.893 56.400 0.050 0.000 0.801 172 E CB 0.081 29.803 29.700 0.036 0.000 0.746 172 E HN 0.439 nan 8.360 nan 0.000 0.450 173 K N -0.598 119.830 120.400 0.047 0.000 2.147 173 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 173 K C 1.558 178.049 176.600 -0.182 0.000 1.049 173 K CA 1.224 57.478 56.287 -0.054 0.000 0.936 173 K CB -0.122 32.350 32.500 -0.045 0.000 0.722 173 K HN 0.273 nan 8.250 nan 0.000 0.446 174 Y N 0.000 120.311 120.300 0.018 0.000 2.471 174 Y HA 0.103 4.652 4.550 -0.000 0.000 0.286 174 Y C 1.252 177.169 175.900 0.028 0.000 1.188 174 Y CA 0.390 58.505 58.100 0.026 0.000 1.286 174 Y CB 0.631 39.114 38.460 0.037 0.000 1.072 174 Y HN 0.243 nan 8.280 nan 0.000 0.517 175 G N 0.512 109.359 108.800 0.078 0.000 2.143 175 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.248 175 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.248 175 G C -0.061 174.881 174.900 0.070 0.000 0.991 175 G CA -0.216 44.915 45.100 0.051 0.000 0.689 175 G HN 0.163 nan 8.290 nan 0.000 0.522 176 I N 0.496 121.124 120.570 0.097 0.000 2.752 176 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 176 I C 1.886 178.030 176.117 0.045 0.000 1.197 176 I CA 0.179 61.536 61.300 0.096 0.000 1.432 176 I CB 0.856 38.935 38.000 0.132 0.000 1.359 176 I HN 0.157 nan 8.210 nan 0.000 0.571 177 L N 5.303 126.549 121.223 0.039 0.000 2.249 177 L HA 0.280 4.620 4.340 -0.000 0.000 0.207 177 L C 1.037 177.890 176.870 -0.027 0.000 1.090 177 L CA 0.375 55.217 54.840 0.003 0.000 0.802 177 L CB -0.356 41.709 42.059 0.010 0.000 0.947 177 L HN 0.784 nan 8.230 nan 0.000 0.453 178 G N -0.878 107.920 108.800 -0.004 0.000 2.732 178 G HA2 0.486 4.446 3.960 -0.000 0.000 0.296 178 G HA3 0.486 4.446 3.960 -0.000 0.000 0.296 178 G C -1.754 173.165 174.900 0.032 0.000 1.448 178 G CA -0.395 44.688 45.100 -0.028 0.000 0.911 178 G HN -0.292 nan 8.290 nan 0.000 0.528 179 V N 1.776 121.696 119.914 0.010 0.000 2.383 179 V HA 0.568 4.688 4.120 -0.000 0.000 0.275 179 V C 0.180 176.321 176.094 0.079 0.000 1.036 179 V CA -0.281 62.079 62.300 0.101 0.000 0.889 179 V CB 0.512 32.367 31.823 0.055 0.000 0.985 179 V HN 1.026 nan 8.190 nan 0.000 0.459 180 E N 4.450 124.717 120.200 0.112 0.000 2.489 180 E HA 0.673 5.023 4.350 -0.000 0.000 0.201 180 E C -0.375 176.286 176.600 0.102 0.000 0.752 180 E CA -0.852 55.604 56.400 0.093 0.000 0.948 180 E CB 1.252 30.985 29.700 0.055 0.000 1.871 180 E HN 0.303 nan 8.360 nan 0.000 0.383 181 M N -0.616 119.023 119.600 0.065 0.000 2.821 181 M HA 0.346 4.826 4.480 -0.000 0.000 0.432 181 M C -0.532 175.754 176.300 -0.025 0.000 1.291 181 M CA 0.220 55.550 55.300 0.050 0.000 0.838 181 M CB 0.847 33.510 32.600 0.105 0.000 1.505 181 M HN 0.460 nan 8.290 nan 0.000 0.523 182 E N -0.014 120.134 120.200 -0.086 0.000 2.783 182 E HA 0.322 4.671 4.350 -0.000 0.000 0.205 182 E C 1.773 178.210 176.600 -0.272 0.000 0.955 182 E CA 0.724 57.016 56.400 -0.180 0.000 1.594 182 E CB -0.038 29.522 29.700 -0.233 0.000 1.686 182 E HN 0.277 nan 8.360 nan 0.000 0.902 183 A N 1.640 124.272 122.820 -0.313 0.000 1.903 183 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 183 A C 2.350 179.503 177.584 -0.719 0.000 1.191 183 A CA 2.490 54.168 52.037 -0.599 0.000 0.638 183 A CB -1.048 17.619 19.000 -0.556 0.000 0.823 183 A HN 0.274 nan 8.150 nan 0.000 0.451 184 A N -0.862 121.717 122.820 -0.403 0.000 1.978 184 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 184 A C 2.373 179.880 177.584 -0.129 0.000 1.170 184 A CA 2.027 53.933 52.037 -0.219 0.000 0.636 184 A CB -1.271 17.628 19.000 -0.169 0.000 0.810 184 A HN 0.776 nan 8.150 nan 0.000 0.448 185 G N -0.145 108.557 108.800 -0.163 0.000 2.394 185 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 185 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 185 G C 1.519 176.372 174.900 -0.078 0.000 1.165 185 G CA 0.965 46.004 45.100 -0.102 0.000 0.784 185 G HN 0.462 nan 8.290 nan 0.000 0.535 186 I N -0.452 120.027 120.570 -0.151 0.000 2.226 186 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 186 I C 2.477 178.669 176.117 0.126 0.000 1.100 186 I CA 1.091 62.351 61.300 -0.065 0.000 1.374 186 I CB -0.303 37.614 38.000 -0.137 0.000 1.057 186 I HN 0.237 nan 8.210 nan 0.000 0.413 187 Y N 0.474 120.781 120.300 0.012 0.000 2.224 187 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 187 Y C 2.685 178.628 175.900 0.073 0.000 1.146 187 Y CA 0.351 58.481 58.100 0.051 0.000 1.182 187 Y CB -0.566 37.928 38.460 0.057 0.000 0.983 187 Y HN 0.217 nan 8.280 nan 0.000 0.524 188 G N -0.252 108.664 108.800 0.194 0.000 2.402 188 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 188 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 188 G C 1.683 176.581 174.900 -0.004 0.000 1.162 188 G CA 1.040 46.148 45.100 0.013 0.000 0.777 188 G HN 0.222 nan 8.290 nan 0.000 0.539 189 V N 1.562 121.525 119.914 0.082 0.000 2.343 189 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 189 V C 3.328 179.559 176.094 0.228 0.000 1.051 189 V CA 2.019 64.434 62.300 0.192 0.000 1.036 189 V CB -0.784 31.138 31.823 0.165 0.000 0.654 189 V HN 0.470 nan 8.190 nan 0.000 0.451 190 A N -0.063 122.858 122.820 0.169 0.000 1.902 190 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 190 A C 2.421 180.069 177.584 0.106 0.000 1.181 190 A CA 2.123 54.252 52.037 0.153 0.000 0.623 190 A CB -0.770 18.317 19.000 0.145 0.000 0.818 190 A HN 0.567 nan 8.150 nan 0.000 0.443 191 A N -0.391 122.468 122.820 0.064 0.000 1.902 191 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 191 A C 2.033 179.565 177.584 -0.087 0.000 1.181 191 A CA 1.816 53.855 52.037 0.003 0.000 0.623 191 A CB -0.582 18.419 19.000 0.002 0.000 0.818 191 A HN 0.672 nan 8.150 nan 0.000 0.443 192 E N -1.335 118.761 120.200 -0.173 0.000 2.085 192 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 192 E C 0.795 177.073 176.600 -0.537 0.000 0.994 192 E CA 1.345 57.496 56.400 -0.414 0.000 0.801 192 E CB -0.146 29.203 29.700 -0.585 0.000 0.743 192 E HN 0.654 nan 8.360 nan 0.000 0.453 193 F N -0.970 118.971 119.950 -0.015 0.000 2.639 193 F HA 0.351 4.878 4.527 -0.000 0.000 0.302 193 F C 0.974 176.778 175.800 0.005 0.000 1.097 193 F CA 0.258 58.255 58.000 -0.004 0.000 1.294 193 F CB 1.535 40.533 39.000 -0.003 0.000 1.027 193 F HN 0.130 nan 8.300 nan 0.000 0.550 194 G N 1.099 109.963 108.800 0.107 0.000 2.212 194 G HA2 0.010 3.970 3.960 -0.000 0.000 0.255 194 G HA3 0.010 3.970 3.960 -0.000 0.000 0.255 194 G C 0.003 174.955 174.900 0.087 0.000 1.062 194 G CA 0.010 45.155 45.100 0.076 0.000 0.815 194 G HN 0.697 nan 8.290 nan 0.000 0.497 195 A N -0.853 122.026 122.820 0.097 0.000 2.470 195 A HA 0.982 5.302 4.320 -0.000 0.000 0.271 195 A C -0.016 177.608 177.584 0.068 0.000 1.269 195 A CA -0.591 51.495 52.037 0.082 0.000 0.828 195 A CB 1.235 20.289 19.000 0.090 0.000 1.374 195 A HN 0.413 nan 8.150 nan 0.000 0.454 196 K N -0.906 119.529 120.400 0.058 0.000 2.316 196 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 196 K C -0.901 175.730 176.600 0.052 0.000 0.934 196 K CA -0.344 55.967 56.287 0.040 0.000 0.802 196 K CB 2.389 34.905 32.500 0.026 0.000 1.171 196 K HN 0.978 nan 8.250 nan 0.000 0.426 197 A N 1.970 124.815 122.820 0.041 0.000 2.587 197 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 197 A C -2.088 175.549 177.584 0.088 0.000 1.087 197 A CA -0.639 51.465 52.037 0.112 0.000 0.692 197 A CB 1.493 20.642 19.000 0.247 0.000 1.291 197 A HN 0.524 nan 8.150 nan 0.000 0.407 198 L N 0.087 121.424 121.223 0.190 0.000 2.472 198 L HA 0.799 5.139 4.340 -0.000 0.000 0.260 198 L C -0.834 176.196 176.870 0.266 0.000 0.963 198 L CA 0.235 55.199 54.840 0.206 0.000 0.829 198 L CB 2.496 44.587 42.059 0.054 0.000 1.348 198 L HN 0.669 nan 8.230 nan 0.000 0.408 199 T N 5.491 120.230 114.554 0.309 0.000 2.779 199 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 199 T C -0.422 174.333 174.700 0.091 0.000 0.987 199 T CA -0.098 62.083 62.100 0.135 0.000 0.966 199 T CB 0.738 69.618 68.868 0.020 0.000 0.933 199 T HN 0.428 nan 8.240 nan 0.000 0.442 200 I N 2.367 122.966 120.570 0.048 0.000 2.465 200 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 200 I C -0.402 175.719 176.117 0.007 0.000 1.014 200 I CA -0.707 60.604 61.300 0.019 0.000 1.093 200 I CB 1.613 39.613 38.000 -0.001 0.000 1.267 200 I HN 0.559 nan 8.210 nan 0.000 0.431 201 C N 2.989 122.281 119.300 -0.013 0.000 2.889 201 C HA 0.628 5.088 4.460 -0.000 0.000 0.307 201 C C 0.214 175.146 174.990 -0.096 0.000 1.251 201 C CA -0.446 58.552 59.018 -0.034 0.000 1.593 201 C CB 2.266 29.990 27.740 -0.027 0.000 2.104 201 C HN 0.687 nan 8.230 nan 0.000 0.476 202 T N 1.584 116.032 114.554 -0.177 0.000 2.794 202 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 202 T C -0.193 174.238 174.700 -0.448 0.000 0.987 202 T CA -0.286 61.588 62.100 -0.376 0.000 0.993 202 T CB 1.130 69.596 68.868 -0.670 0.000 0.939 202 T HN 0.446 nan 8.240 nan 0.000 0.449 203 V N 4.194 123.895 119.914 -0.355 0.000 2.421 203 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 203 V C 1.372 177.276 176.094 -0.318 0.000 1.031 203 V CA 0.360 62.501 62.300 -0.264 0.000 1.032 203 V CB 0.378 32.099 31.823 -0.169 0.000 1.009 203 V HN 1.154 nan 8.190 nan 0.000 0.477 204 S N 1.993 117.573 115.700 -0.201 0.000 2.505 204 S HA 0.251 4.721 4.470 -0.000 0.000 0.216 204 S C 0.272 174.901 174.600 0.048 0.000 1.018 204 S CA -0.360 57.827 58.200 -0.022 0.000 0.911 204 S CB 0.422 63.733 63.200 0.184 0.000 0.818 204 S HN 0.731 nan 8.310 nan 0.000 0.497 205 D N 0.424 120.814 120.400 -0.017 0.000 2.756 205 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 205 D C -1.772 174.486 176.300 -0.071 0.000 1.186 205 D CA -0.378 53.613 54.000 -0.014 0.000 0.845 205 D CB 1.631 42.411 40.800 -0.035 0.000 1.610 205 D HN 0.148 nan 8.370 nan 0.000 0.465 206 H N 2.166 121.184 119.070 -0.085 0.000 2.587 206 H HA 0.304 4.860 4.556 -0.001 0.000 0.325 206 H C 0.917 176.153 175.328 -0.154 0.000 1.012 206 H CA -0.359 55.619 56.048 -0.116 0.000 1.213 206 H CB 1.166 30.878 29.762 -0.084 0.000 1.431 206 H HN 0.433 nan 8.280 nan 0.000 0.492 207 I N 3.272 123.696 120.570 -0.245 0.000 2.493 207 I HA -0.216 3.953 4.170 -0.000 0.000 0.254 207 I C 1.818 177.886 176.117 -0.081 0.000 1.160 207 I CA 0.796 61.922 61.300 -0.291 0.000 1.445 207 I CB 0.140 37.716 38.000 -0.706 0.000 1.086 207 I HN 0.319 nan 8.210 nan 0.000 0.433 208 R N 0.193 120.808 120.500 0.191 0.000 2.090 208 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 208 R C 2.387 178.708 176.300 0.035 0.000 1.100 208 R CA 1.660 57.832 56.100 0.121 0.000 0.991 208 R CB -0.971 29.415 30.300 0.144 0.000 0.893 208 R HN 0.403 nan 8.270 nan 0.000 0.443 209 T N -3.581 110.969 114.554 -0.007 0.000 3.067 209 T HA 0.171 4.520 4.350 -0.000 0.000 0.261 209 T C 1.520 176.206 174.700 -0.023 0.000 1.110 209 T CA 0.709 62.748 62.100 -0.101 0.000 1.113 209 T CB 0.242 68.975 68.868 -0.226 0.000 0.917 209 T HN 0.352 nan 8.240 nan 0.000 0.499 210 G N 1.316 110.129 108.800 0.021 0.000 2.179 210 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 210 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 210 G C -0.211 174.707 174.900 0.029 0.000 0.977 210 G CA 0.097 45.209 45.100 0.020 0.000 0.641 210 G HN 0.684 nan 8.290 nan 0.000 0.533 211 E N 0.610 120.832 120.200 0.037 0.000 2.384 211 E HA 0.447 4.797 4.350 -0.000 0.000 0.266 211 E C 0.405 177.038 176.600 0.055 0.000 1.012 211 E CA 0.475 56.900 56.400 0.041 0.000 0.901 211 E CB 0.409 30.132 29.700 0.038 0.000 0.967 211 E HN 0.574 nan 8.360 nan 0.000 0.435 212 Q N 1.002 120.836 119.800 0.057 0.000 2.397 212 Q HA 0.295 4.635 4.340 -0.000 0.000 0.275 212 Q C -0.786 175.262 176.000 0.080 0.000 1.090 212 Q CA -0.795 55.051 55.803 0.072 0.000 0.809 212 Q CB 2.248 31.032 28.738 0.076 0.000 1.362 212 Q HN 0.620 nan 8.270 nan 0.000 0.431 213 T N -1.716 112.905 114.554 0.112 0.000 2.874 213 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 213 T C 0.601 175.342 174.700 0.067 0.000 0.994 213 T CA -0.726 61.444 62.100 0.116 0.000 1.015 213 T CB 1.023 70.031 68.868 0.233 0.000 1.028 213 T HN 0.659 nan 8.240 nan 0.000 0.523 214 T N -1.245 113.322 114.554 0.022 0.000 2.828 214 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 214 T C 1.798 176.472 174.700 -0.043 0.000 1.019 214 T CA -0.450 61.645 62.100 -0.009 0.000 1.031 214 T CB 0.445 69.297 68.868 -0.027 0.000 1.001 214 T HN 0.845 nan 8.240 nan 0.000 0.531 215 A N 1.239 124.033 122.820 -0.044 0.000 1.917 215 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 215 A C 2.660 180.167 177.584 -0.129 0.000 1.182 215 A CA 2.127 54.121 52.037 -0.071 0.000 0.633 215 A CB -1.605 17.364 19.000 -0.052 0.000 0.819 215 A HN 1.271 nan 8.150 nan 0.000 0.448 216 A N -0.369 122.376 122.820 -0.125 0.000 1.902 216 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 216 A C 1.918 179.344 177.584 -0.264 0.000 1.181 216 A CA 1.650 53.585 52.037 -0.170 0.000 0.623 216 A CB -0.553 18.373 19.000 -0.123 0.000 0.818 216 A HN 0.647 nan 8.150 nan 0.000 0.443 217 E N -0.425 119.626 120.200 -0.249 0.000 2.085 217 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 217 E C 2.264 178.402 176.600 -0.770 0.000 0.994 217 E CA 1.332 57.512 56.400 -0.366 0.000 0.801 217 E CB -0.182 29.409 29.700 -0.181 0.000 0.743 217 E HN 0.570 nan 8.360 nan 0.000 0.453 218 R N 0.544 120.662 120.500 -0.637 0.000 2.148 218 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 218 R C 2.357 178.285 176.300 -0.619 0.000 1.103 218 R CA 1.121 56.739 56.100 -0.804 0.000 0.983 218 R CB -0.138 30.040 30.300 -0.203 0.000 0.874 218 R HN 0.199 nan 8.270 nan 0.000 0.451 219 Q N 0.181 119.710 119.800 -0.451 0.000 2.187 219 Q HA -0.074 4.265 4.340 -0.000 0.000 0.199 219 Q C 0.943 176.623 176.000 -0.533 0.000 0.957 219 Q CA 1.628 57.219 55.803 -0.353 0.000 0.857 219 Q CB 0.536 29.119 28.738 -0.259 0.000 0.929 219 Q HN 0.396 nan 8.270 nan 0.000 0.453 220 T N -4.804 109.312 114.554 -0.729 0.000 3.130 220 T HA 0.103 4.452 4.350 -0.000 0.000 0.288 220 T C 1.002 175.225 174.700 -0.796 0.000 0.936 220 T CA 0.333 61.673 62.100 -1.267 0.000 0.897 220 T CB 0.566 68.660 68.868 -1.290 0.000 1.178 220 T HN 0.228 nan 8.240 nan 0.000 0.543 221 T N -1.293 112.951 114.554 -0.516 0.000 3.004 221 T HA 0.419 4.769 4.350 -0.000 0.000 0.266 221 T C 0.220 174.974 174.700 0.089 0.000 0.986 221 T CA -0.521 61.461 62.100 -0.197 0.000 0.902 221 T CB -0.584 68.188 68.868 -0.160 0.000 1.118 221 T HN 0.390 nan 8.240 nan 0.000 0.522 222 F N 2.912 122.857 119.950 -0.008 0.000 2.541 222 F HA 0.468 4.995 4.527 0.001 0.000 0.351 222 F C 1.036 176.869 175.800 0.055 0.000 1.209 222 F CA -1.233 56.778 58.000 0.018 0.000 1.277 222 F CB 0.155 39.153 39.000 -0.004 0.000 1.632 222 F HN 0.086 nan 8.300 nan 0.000 0.619 223 N N 0.643 119.508 118.700 0.274 0.000 2.368 223 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 223 N C 1.220 176.813 175.510 0.139 0.000 1.076 223 N CA 0.358 53.563 53.050 0.259 0.000 0.889 223 N CB 0.084 38.826 38.487 0.426 0.000 1.040 223 N HN 0.393 nan 8.380 nan 0.000 0.463 224 D N 1.816 122.288 120.400 0.120 0.000 2.123 224 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 224 D C 2.085 178.385 176.300 0.001 0.000 0.992 224 D CA 0.983 55.018 54.000 0.059 0.000 0.833 224 D CB -0.147 40.682 40.800 0.048 0.000 0.954 224 D HN 0.459 nan 8.370 nan 0.000 0.455 225 M N -1.024 118.575 119.600 -0.001 0.000 2.229 225 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 225 M C 1.562 177.800 176.300 -0.102 0.000 1.063 225 M CA 1.185 56.463 55.300 -0.038 0.000 1.114 225 M CB -0.136 32.453 32.600 -0.018 0.000 1.387 225 M HN -0.143 nan 8.290 nan 0.000 0.420 226 I N 1.609 122.079 120.570 -0.166 0.000 2.286 226 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 226 I C 2.301 178.145 176.117 -0.455 0.000 1.104 226 I CA 1.491 62.564 61.300 -0.379 0.000 1.397 226 I CB -1.544 36.058 38.000 -0.662 0.000 1.072 226 I HN 0.457 nan 8.210 nan 0.000 0.417 227 E N 0.935 120.937 120.200 -0.329 0.000 2.085 227 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 227 E C 2.365 178.888 176.600 -0.128 0.000 0.994 227 E CA 1.249 57.548 56.400 -0.170 0.000 0.801 227 E CB -0.125 29.584 29.700 0.016 0.000 0.743 227 E HN 0.435 nan 8.360 nan 0.000 0.453 228 I N 1.052 121.563 120.570 -0.098 0.000 2.179 228 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 228 I C 2.574 178.629 176.117 -0.104 0.000 1.088 228 I CA 0.991 62.248 61.300 -0.072 0.000 1.357 228 I CB -0.337 37.632 38.000 -0.051 0.000 1.051 228 I HN 0.096 nan 8.210 nan 0.000 0.409 229 A N 1.019 123.754 122.820 -0.141 0.000 1.865 229 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 229 A C 2.287 179.760 177.584 -0.186 0.000 1.191 229 A CA 1.584 53.536 52.037 -0.142 0.000 0.623 229 A CB -0.943 17.970 19.000 -0.145 0.000 0.826 229 A HN 0.377 nan 8.150 nan 0.000 0.444 230 L N -0.759 120.270 121.223 -0.324 0.000 2.027 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 230 L C 2.614 179.328 176.870 -0.260 0.000 1.074 230 L CA 1.265 55.812 54.840 -0.488 0.000 0.745 230 L CB -0.611 40.749 42.059 -1.164 0.000 0.898 230 L HN 0.325 nan 8.230 nan 0.000 0.433 231 E N 0.139 120.261 120.200 -0.131 0.000 2.153 231 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 231 E C 2.394 179.001 176.600 0.011 0.000 0.988 231 E CA 1.540 57.965 56.400 0.041 0.000 0.811 231 E CB -0.191 29.547 29.700 0.062 0.000 0.746 231 E HN 0.561 nan 8.360 nan 0.000 0.466 232 S N 0.326 116.005 115.700 -0.035 0.000 2.402 232 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 232 S C 2.246 176.834 174.600 -0.020 0.000 1.021 232 S CA 1.032 59.213 58.200 -0.032 0.000 0.974 232 S CB -0.488 62.681 63.200 -0.051 0.000 0.800 232 S HN 0.043 nan 8.310 nan 0.000 0.484 233 V N 2.440 122.341 119.914 -0.022 0.000 2.295 233 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 233 V C 2.614 178.727 176.094 0.032 0.000 1.049 233 V CA 1.922 64.223 62.300 0.002 0.000 1.024 233 V CB -0.873 30.949 31.823 -0.001 0.000 0.648 233 V HN 0.503 nan 8.190 nan 0.000 0.447 234 L N -1.043 120.216 121.223 0.060 0.000 2.046 234 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 234 L C 2.491 179.387 176.870 0.044 0.000 1.077 234 L CA 0.973 55.857 54.840 0.074 0.000 0.747 234 L CB -0.662 41.466 42.059 0.116 0.000 0.896 234 L HN 0.300 nan 8.230 nan 0.000 0.432 235 L N 0.448 121.689 121.223 0.030 0.000 2.042 235 L HA -0.119 4.220 4.340 -0.000 0.000 0.210 235 L C 2.676 179.550 176.870 0.008 0.000 1.076 235 L CA 2.110 56.959 54.840 0.014 0.000 0.749 235 L CB -1.814 40.244 42.059 -0.000 0.000 0.893 235 L HN 0.210 nan 8.230 nan 0.000 0.432 236 G N -1.167 107.635 108.800 0.003 0.000 2.422 236 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 236 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 236 G C 1.277 176.186 174.900 0.016 0.000 1.146 236 G CA 0.764 45.865 45.100 0.002 0.000 0.769 236 G HN 0.347 nan 8.290 nan 0.000 0.547 237 D N 0.872 121.287 120.400 0.024 0.000 2.178 237 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 237 D C 1.604 177.919 176.300 0.026 0.000 0.974 237 D CA 0.560 54.577 54.000 0.029 0.000 0.841 237 D CB -0.178 40.644 40.800 0.037 0.000 0.953 237 D HN 0.137 nan 8.370 nan 0.000 0.478 238 N N 0.758 119.472 118.700 0.024 0.000 2.421 238 N HA 0.247 4.987 4.740 -0.000 0.000 0.201 238 N C 0.392 175.914 175.510 0.019 0.000 1.198 238 N CA 0.523 53.585 53.050 0.021 0.000 0.838 238 N CB 0.166 38.665 38.487 0.021 0.000 1.011 238 N HN 0.112 nan 8.380 nan 0.000 0.463 239 A N 0.000 122.832 122.820 0.020 0.000 2.254 239 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 239 A CA 0.000 52.050 52.037 0.021 0.000 0.836 239 A CB 0.000 19.013 19.000 0.022 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486