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 1teh_1_A DATA FIRST_RESID 3 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPECFP VILGHEGAGI VESVGEGVTK LKAGDTVIPL YIPQCGECKF DATA SEQUENCE CLNPKTNLCQ KIRVTQGKGL MPDGTSRFTC KGKTILHYMG TSTFSEYTVV DATA SEQUENCE ADISVAKIDP LAPLDKVCLL GCGISTGYGA AVNTAKLEPG SVCAVFGLGG DATA SEQUENCE VGLAVIMGCK VAGASRIIGV DINKDKFARA KEFGATECIN PQDFSKPIQE DATA SEQUENCE VLIEMTDGGV DYSFECIGNV KVMRAALEAC HKGWGVSVVV GVAASGEEIA DATA SEQUENCE TRPFQLVTGR TWKGTAFGGW KSVESVPKLV SEYMSKKIKV DEFVTHNLSF DATA SEQUENCE DEINKAFELM HSGKSIRTVV KI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.577 177.584 -0.011 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 3 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 4 N N -0.361 118.331 118.700 -0.014 0.000 2.428 4 N HA 0.129 4.869 4.740 0.000 0.000 0.249 4 N C -0.095 175.409 175.510 -0.011 0.000 1.092 4 N CA 0.233 53.278 53.050 -0.008 0.000 0.833 4 N CB -0.137 38.347 38.487 -0.005 0.000 1.575 4 N HN 0.549 nan 8.380 nan 0.000 0.476 5 E N 1.005 121.193 120.200 -0.020 0.000 2.418 5 E HA 0.132 4.482 4.350 0.000 0.000 0.261 5 E C -0.374 176.210 176.600 -0.027 0.000 1.070 5 E CA -0.100 56.287 56.400 -0.022 0.000 0.931 5 E CB 1.659 31.340 29.700 -0.031 0.000 0.954 5 E HN 0.002 nan 8.360 nan 0.000 0.439 6 V N 4.656 124.561 119.914 -0.014 0.000 2.304 6 V HA 0.188 4.308 4.120 0.000 0.000 0.269 6 V C 0.637 176.723 176.094 -0.015 0.000 1.036 6 V CA -0.368 61.929 62.300 -0.004 0.000 0.840 6 V CB 0.112 31.946 31.823 0.019 0.000 1.036 6 V HN 0.468 nan 8.190 nan 0.000 0.466 7 I N 4.664 125.205 120.570 -0.049 0.000 2.598 7 I HA 0.148 4.318 4.170 0.000 0.000 0.284 7 I C 0.519 176.650 176.117 0.022 0.000 1.140 7 I CA 0.285 61.541 61.300 -0.072 0.000 1.420 7 I CB 0.493 38.337 38.000 -0.259 0.000 1.387 7 I HN 0.526 nan 8.210 nan 0.000 0.553 8 K N 6.833 127.259 120.400 0.043 0.000 2.235 8 K HA 0.588 4.908 4.320 0.000 0.000 0.266 8 K C -0.841 175.821 176.600 0.103 0.000 0.980 8 K CA -0.466 55.863 56.287 0.071 0.000 0.849 8 K CB 1.069 33.603 32.500 0.057 0.000 1.098 8 K HN 0.876 nan 8.250 nan 0.000 0.445 9 C N 0.385 119.756 119.300 0.118 0.000 3.258 9 C HA 0.579 5.039 4.460 0.000 0.000 0.376 9 C C -0.947 174.108 174.990 0.109 0.000 1.869 9 C CA -1.308 57.794 59.018 0.139 0.000 1.189 9 C CB 0.589 28.469 27.740 0.234 0.000 2.230 9 C HN 0.880 nan 8.230 nan 0.000 0.432 10 K N 0.872 121.348 120.400 0.127 0.000 2.118 10 K HA 0.735 5.056 4.320 0.000 0.000 0.264 10 K C -0.408 176.323 176.600 0.219 0.000 1.000 10 K CA 0.430 56.820 56.287 0.172 0.000 0.929 10 K CB 1.144 33.792 32.500 0.246 0.000 1.021 10 K HN 1.439 nan 8.250 nan 0.000 0.463 11 A N 1.554 124.510 122.820 0.226 0.000 2.597 11 A HA 0.617 4.937 4.320 0.000 0.000 0.292 11 A C -1.777 175.862 177.584 0.091 0.000 1.057 11 A CA -0.567 51.605 52.037 0.226 0.000 0.674 11 A CB 1.280 20.248 19.000 -0.053 0.000 1.278 11 A HN 0.685 nan 8.150 nan 0.000 0.416 12 A N 1.220 124.120 122.820 0.134 0.000 2.838 12 A HA 0.581 4.901 4.320 0.000 0.000 0.337 12 A C -0.115 177.427 177.584 -0.070 0.000 1.383 12 A CA -0.295 51.706 52.037 -0.060 0.000 0.985 12 A CB -0.579 18.360 19.000 -0.101 0.000 1.157 12 A HN 1.302 nan 8.150 nan 0.000 0.497 13 V N 1.150 120.921 119.914 -0.239 0.000 2.811 13 V HA 0.432 4.552 4.120 0.000 0.000 0.302 13 V C 0.867 176.699 176.094 -0.437 0.000 1.063 13 V CA 0.433 62.456 62.300 -0.463 0.000 1.088 13 V CB 1.427 32.676 31.823 -0.956 0.000 0.982 13 V HN 0.910 nan 8.190 nan 0.000 0.485 14 A N 3.614 126.221 122.820 -0.355 0.000 2.536 14 A HA 0.419 4.739 4.320 0.000 0.000 0.329 14 A C 0.166 177.675 177.584 -0.126 0.000 1.321 14 A CA -0.616 51.319 52.037 -0.171 0.000 0.804 14 A CB -0.049 18.953 19.000 0.004 0.000 1.126 14 A HN 0.948 nan 8.150 nan 0.000 0.480 15 W N 1.423 122.719 121.300 -0.006 0.000 2.355 15 W HA -0.002 4.658 4.660 0.000 0.000 0.309 15 W C 0.765 177.240 176.519 -0.074 0.000 1.206 15 W CA 1.116 58.456 57.345 -0.009 0.000 1.284 15 W CB 0.253 29.695 29.460 -0.031 0.000 1.145 15 W HN 0.538 nan 8.180 nan 0.000 0.502 16 E N -1.035 119.170 120.200 0.008 0.000 2.292 16 E HA 0.492 4.842 4.350 0.000 0.000 0.272 16 E C -0.517 175.736 176.600 -0.579 0.000 0.881 16 E CA -0.873 55.375 56.400 -0.253 0.000 0.754 16 E CB 1.920 31.558 29.700 -0.105 0.000 1.201 16 E HN -0.086 nan 8.360 nan 0.000 0.425 17 A N 1.268 123.468 122.820 -1.033 0.000 2.547 17 A HA 0.385 4.705 4.320 0.000 0.000 0.233 17 A C 1.390 178.724 177.584 -0.416 0.000 1.067 17 A CA 1.034 52.494 52.037 -0.961 0.000 0.763 17 A CB -0.552 17.997 19.000 -0.751 0.000 1.007 17 A HN 1.017 nan 8.150 nan 0.000 0.506 18 G N 0.278 108.902 108.800 -0.294 0.000 2.220 18 G HA2 -0.234 3.726 3.960 0.000 0.000 0.269 18 G HA3 -0.234 3.726 3.960 0.000 0.000 0.269 18 G C 0.261 175.070 174.900 -0.152 0.000 0.977 18 G CA 0.924 45.919 45.100 -0.176 0.000 0.634 18 G HN 0.788 nan 8.290 nan 0.000 0.539 19 K N 1.408 121.700 120.400 -0.179 0.000 2.159 19 K HA 0.483 4.804 4.320 0.000 0.000 0.266 19 K C -2.181 174.347 176.600 -0.120 0.000 0.975 19 K CA -2.194 54.022 56.287 -0.119 0.000 0.865 19 K CB 1.665 34.115 32.500 -0.084 0.000 1.087 19 K HN 0.183 nan 8.250 nan 0.000 0.446 20 P HA -0.007 nan 4.420 nan 0.000 0.264 20 P C -0.134 177.122 177.300 -0.073 0.000 1.183 20 P CA -0.024 63.021 63.100 -0.091 0.000 0.763 20 P CB 0.477 32.144 31.700 -0.054 0.000 0.807 21 L N 2.033 123.202 121.223 -0.090 0.000 2.562 21 L HA 0.031 4.371 4.340 0.000 0.000 0.271 21 L C 0.888 177.715 176.870 -0.071 0.000 1.167 21 L CA 0.357 55.153 54.840 -0.074 0.000 0.917 21 L CB -0.478 41.559 42.059 -0.037 0.000 1.187 21 L HN 0.347 nan 8.230 nan 0.000 0.482 22 S N 4.456 120.130 115.700 -0.043 0.000 2.452 22 S HA 0.412 4.882 4.470 0.000 0.000 0.284 22 S C 0.337 174.898 174.600 -0.065 0.000 1.171 22 S CA -0.729 57.473 58.200 0.002 0.000 1.064 22 S CB 0.914 64.227 63.200 0.188 0.000 0.967 22 S HN 0.264 nan 8.310 nan 0.000 0.484 23 I N 3.669 124.165 120.570 -0.123 0.000 2.752 23 I HA 0.206 4.376 4.170 0.000 0.000 0.287 23 I C 0.815 176.899 176.117 -0.055 0.000 1.188 23 I CA 0.727 61.912 61.300 -0.192 0.000 1.427 23 I CB -0.065 37.778 38.000 -0.262 0.000 1.365 23 I HN 0.596 nan 8.210 nan 0.000 0.585 24 E N 3.774 123.953 120.200 -0.035 0.000 2.430 24 E HA 0.332 4.682 4.350 0.000 0.000 0.279 24 E C -1.063 175.564 176.600 0.045 0.000 1.003 24 E CA -0.740 55.688 56.400 0.046 0.000 0.801 24 E CB 2.120 31.872 29.700 0.086 0.000 1.313 24 E HN 0.397 nan 8.360 nan 0.000 0.459 25 E N 1.583 121.826 120.200 0.072 0.000 2.216 25 E HA 0.532 4.882 4.350 0.000 0.000 0.279 25 E C 0.151 176.790 176.600 0.065 0.000 0.997 25 E CA -0.454 55.986 56.400 0.068 0.000 0.817 25 E CB 1.555 31.297 29.700 0.069 0.000 1.096 25 E HN 0.443 nan 8.360 nan 0.000 0.393 26 I N -2.170 118.427 120.570 0.046 0.000 3.095 26 I HA 0.441 4.611 4.170 0.000 0.000 0.310 26 I C -0.820 175.336 176.117 0.065 0.000 1.196 26 I CA -1.060 60.261 61.300 0.035 0.000 0.985 26 I CB 2.424 40.382 38.000 -0.071 0.000 1.250 26 I HN 0.158 nan 8.210 nan 0.000 0.446 27 E N 3.094 123.347 120.200 0.088 0.000 2.070 27 E HA 0.370 4.721 4.350 0.000 0.000 0.261 27 E C -1.162 175.529 176.600 0.152 0.000 0.926 27 E CA -0.727 55.735 56.400 0.102 0.000 0.760 27 E CB 2.035 31.788 29.700 0.088 0.000 1.133 27 E HN 0.397 nan 8.360 nan 0.000 0.420 28 V N 3.305 123.321 119.914 0.171 0.000 2.370 28 V HA 0.172 4.292 4.120 0.000 0.000 0.257 28 V C 0.732 176.901 176.094 0.125 0.000 1.064 28 V CA -0.353 62.094 62.300 0.244 0.000 0.975 28 V CB 0.195 32.201 31.823 0.306 0.000 1.067 28 V HN 0.720 nan 8.190 nan 0.000 0.485 29 A N 9.462 132.347 122.820 0.107 0.000 2.475 29 A HA 0.426 4.746 4.320 0.000 0.000 0.239 29 A C -1.839 175.765 177.584 0.033 0.000 1.087 29 A CA -0.639 51.431 52.037 0.056 0.000 0.779 29 A CB -0.191 18.840 19.000 0.051 0.000 1.036 29 A HN 0.651 nan 8.150 nan 0.000 0.506 30 P HA 0.308 nan 4.420 nan 0.000 0.281 30 P C -2.759 174.546 177.300 0.007 0.000 1.249 30 P CA -1.753 61.348 63.100 0.001 0.000 0.810 30 P CB -0.189 31.507 31.700 -0.007 0.000 1.008 31 P HA 0.012 nan 4.420 nan 0.000 0.260 31 P C 0.228 177.533 177.300 0.008 0.000 1.172 31 P CA 0.849 63.953 63.100 0.007 0.000 0.760 31 P CB 0.141 31.842 31.700 0.003 0.000 0.773 32 K N 2.305 122.711 120.400 0.010 0.000 2.109 32 K HA 0.522 4.843 4.320 0.000 0.000 0.243 32 K C 0.288 176.906 176.600 0.030 0.000 1.006 32 K CA -0.774 55.522 56.287 0.015 0.000 0.917 32 K CB 0.953 33.458 32.500 0.008 0.000 1.081 32 K HN 0.440 nan 8.250 nan 0.000 0.468 33 A N 1.326 124.174 122.820 0.046 0.000 2.603 33 A HA -0.104 4.217 4.320 0.000 0.000 0.235 33 A C 0.102 177.784 177.584 0.164 0.000 1.035 33 A CA 0.753 52.850 52.037 0.100 0.000 0.755 33 A CB -0.718 18.342 19.000 0.100 0.000 0.954 33 A HN 0.899 nan 8.150 nan 0.000 0.511 34 H N 0.056 119.117 119.070 -0.015 0.000 2.770 34 H HA -0.139 4.417 4.556 0.000 0.000 0.309 34 H C 0.037 175.352 175.328 -0.022 0.000 1.206 34 H CA 1.525 57.562 56.048 -0.018 0.000 1.147 34 H CB -0.998 28.752 29.762 -0.021 0.000 1.422 34 H HN 0.891 nan 8.280 nan 0.000 0.420 35 E N -0.462 119.748 120.200 0.017 0.000 2.445 35 E HA 0.715 5.066 4.350 0.000 0.000 0.273 35 E C -0.786 175.808 176.600 -0.011 0.000 0.961 35 E CA -0.897 55.504 56.400 0.002 0.000 0.807 35 E CB 3.381 33.082 29.700 0.002 0.000 1.362 35 E HN 0.004 nan 8.360 nan 0.000 0.453 36 V N 0.660 120.575 119.914 0.002 0.000 2.851 36 V HA 0.457 4.577 4.120 0.000 0.000 0.307 36 V C -1.543 174.575 176.094 0.039 0.000 1.129 36 V CA -0.600 61.707 62.300 0.011 0.000 0.932 36 V CB 2.043 33.870 31.823 0.005 0.000 1.024 36 V HN 0.611 nan 8.190 nan 0.000 0.426 37 R N 5.868 126.399 120.500 0.052 0.000 2.312 37 R HA 0.656 4.996 4.340 0.000 0.000 0.311 37 R C -1.072 175.307 176.300 0.132 0.000 1.004 37 R CA -0.559 55.598 56.100 0.095 0.000 0.902 37 R CB 1.027 31.368 30.300 0.067 0.000 1.073 37 R HN 0.659 nan 8.270 nan 0.000 0.457 38 I N 4.035 124.709 120.570 0.173 0.000 2.404 38 I HA 0.252 4.422 4.170 0.000 0.000 0.293 38 I C -0.131 176.103 176.117 0.195 0.000 0.992 38 I CA -0.717 60.676 61.300 0.155 0.000 1.149 38 I CB 1.561 39.622 38.000 0.102 0.000 1.315 38 I HN 0.612 nan 8.210 nan 0.000 0.446 39 K N 6.655 127.136 120.400 0.136 0.000 2.267 39 K HA 0.355 4.675 4.320 0.000 0.000 0.282 39 K C -0.391 176.122 176.600 -0.147 0.000 1.078 39 K CA -0.557 55.669 56.287 -0.103 0.000 0.903 39 K CB 0.623 33.108 32.500 -0.026 0.000 1.111 39 K HN 0.387 nan 8.250 nan 0.000 0.475 40 I N 5.557 126.001 120.570 -0.211 0.000 2.696 40 I HA -0.008 4.162 4.170 0.000 0.000 0.284 40 I C 1.247 177.253 176.117 -0.185 0.000 1.129 40 I CA 0.307 61.516 61.300 -0.152 0.000 1.410 40 I CB 0.856 38.769 38.000 -0.145 0.000 1.399 40 I HN 0.796 nan 8.210 nan 0.000 0.579 41 I N 2.734 123.229 120.570 -0.125 0.000 4.655 41 I HA 0.281 4.451 4.170 0.000 0.000 0.333 41 I C 0.169 176.227 176.117 -0.097 0.000 1.312 41 I CA 0.207 61.440 61.300 -0.112 0.000 1.270 41 I CB 0.959 38.918 38.000 -0.070 0.000 1.318 41 I HN 0.662 nan 8.210 nan 0.000 0.456 42 A N 0.138 122.906 122.820 -0.086 0.000 2.590 42 A HA 0.677 4.997 4.320 0.000 0.000 0.296 42 A C -0.783 176.778 177.584 -0.039 0.000 1.050 42 A CA -0.294 51.704 52.037 -0.064 0.000 0.697 42 A CB 1.601 20.577 19.000 -0.041 0.000 1.277 42 A HN -0.091 nan 8.150 nan 0.000 0.411 43 T N -0.075 114.469 114.554 -0.017 0.000 2.982 43 T HA 0.779 5.129 4.350 0.000 0.000 0.321 43 T C -0.413 174.316 174.700 0.048 0.000 1.229 43 T CA 0.524 62.652 62.100 0.047 0.000 1.044 43 T CB 1.208 70.174 68.868 0.162 0.000 1.184 43 T HN 2.283 nan 8.240 nan 0.000 0.477 44 A N 2.803 125.646 122.820 0.038 0.000 2.312 44 A HA 0.936 5.256 4.320 0.000 0.000 0.310 44 A C -0.804 176.801 177.584 0.036 0.000 1.139 44 A CA -0.651 51.388 52.037 0.003 0.000 0.886 44 A CB 1.406 20.385 19.000 -0.036 0.000 1.350 44 A HN 0.819 nan 8.150 nan 0.000 0.479 45 V N -0.480 119.408 119.914 -0.044 0.000 2.495 45 V HA 0.492 4.612 4.120 0.000 0.000 0.298 45 V C -0.384 175.691 176.094 -0.032 0.000 1.031 45 V CA -0.507 61.743 62.300 -0.082 0.000 0.871 45 V CB 1.047 32.636 31.823 -0.391 0.000 0.988 45 V HN 1.030 nan 8.190 nan 0.000 0.432 46 C N 3.550 122.893 119.300 0.072 0.000 2.719 46 C HA 0.435 4.895 4.460 0.000 0.000 0.327 46 C C 1.950 177.093 174.990 0.255 0.000 1.238 46 C CA -0.423 58.694 59.018 0.165 0.000 1.727 46 C CB 1.526 29.410 27.740 0.239 0.000 2.256 46 C HN 1.077 nan 8.230 nan 0.000 0.489 47 H N 1.213 120.392 119.070 0.182 0.000 2.422 47 H HA -0.112 4.444 4.556 0.000 0.000 0.298 47 H C 1.479 176.954 175.328 0.244 0.000 1.098 47 H CA 2.509 58.681 56.048 0.208 0.000 1.315 47 H CB 0.038 29.889 29.762 0.148 0.000 1.382 47 H HN 0.776 nan 8.280 nan 0.000 0.523 48 T N 1.236 115.861 114.554 0.118 0.000 2.635 48 T HA -0.163 4.188 4.350 0.000 0.000 0.267 48 T C 1.547 176.339 174.700 0.153 0.000 1.040 48 T CA 1.674 63.804 62.100 0.051 0.000 1.156 48 T CB -0.336 68.529 68.868 -0.004 0.000 0.863 48 T HN 0.511 nan 8.240 nan 0.000 0.430 49 D N 1.219 121.791 120.400 0.287 0.000 2.149 49 D HA -0.082 4.558 4.640 0.000 0.000 0.198 49 D C 2.389 178.883 176.300 0.324 0.000 0.990 49 D CA 1.245 55.438 54.000 0.321 0.000 0.839 49 D CB -0.265 40.826 40.800 0.485 0.000 0.948 49 D HN 0.427 nan 8.370 nan 0.000 0.460 50 A N 0.737 123.781 122.820 0.374 0.000 1.908 50 A HA -0.242 4.079 4.320 0.000 0.000 0.218 50 A C 2.152 179.817 177.584 0.135 0.000 1.181 50 A CA 1.202 53.399 52.037 0.267 0.000 0.627 50 A CB -1.039 18.163 19.000 0.337 0.000 0.818 50 A HN 0.242 nan 8.150 nan 0.000 0.445 51 Y N 1.472 121.720 120.300 -0.087 0.000 2.081 51 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 51 Y C 2.793 178.709 175.900 0.027 0.000 1.163 51 Y CA 2.270 60.330 58.100 -0.067 0.000 1.135 51 Y CB -0.942 37.444 38.460 -0.123 0.000 0.970 51 Y HN 0.355 nan 8.280 nan 0.000 0.498 52 T N 0.820 115.419 114.554 0.074 0.000 2.652 52 T HA -0.230 4.121 4.350 0.000 0.000 0.267 52 T C 1.863 176.656 174.700 0.155 0.000 1.039 52 T CA 1.584 63.700 62.100 0.025 0.000 1.153 52 T CB -0.873 67.990 68.868 -0.008 0.000 0.863 52 T HN 0.256 nan 8.240 nan 0.000 0.428 53 L N 1.424 122.693 121.223 0.077 0.000 2.079 53 L HA -0.065 4.275 4.340 0.000 0.000 0.210 53 L C 2.648 179.486 176.870 -0.054 0.000 1.081 53 L CA 1.759 56.605 54.840 0.010 0.000 0.752 53 L CB -1.024 40.890 42.059 -0.243 0.000 0.896 53 L HN 0.265 nan 8.230 nan 0.000 0.433 54 S N -0.708 114.963 115.700 -0.047 0.000 2.420 54 S HA -0.099 4.372 4.470 0.000 0.000 0.237 54 S C 1.742 176.291 174.600 -0.084 0.000 1.023 54 S CA 1.540 59.705 58.200 -0.058 0.000 0.991 54 S CB -0.579 62.604 63.200 -0.029 0.000 0.792 54 S HN 0.876 nan 8.310 nan 0.000 0.488 55 G N -0.326 108.440 108.800 -0.056 0.000 2.225 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 55 G C 1.036 175.879 174.900 -0.095 0.000 0.988 55 G CA 0.483 45.573 45.100 -0.017 0.000 0.625 55 G HN 1.223 nan 8.290 nan 0.000 0.527 56 A N -0.094 122.590 122.820 -0.228 0.000 2.168 56 A HA 0.306 4.626 4.320 0.000 0.000 0.215 56 A C 1.120 178.424 177.584 -0.468 0.000 1.152 56 A CA 1.384 53.257 52.037 -0.274 0.000 0.716 56 A CB -0.106 18.770 19.000 -0.206 0.000 0.794 56 A HN 0.474 nan 8.150 nan 0.000 0.465 57 D N 0.231 120.220 120.400 -0.685 0.000 2.342 57 D HA 0.194 4.834 4.640 0.000 0.000 0.260 57 D C -1.535 174.682 176.300 -0.138 0.000 1.278 57 D CA -1.913 51.773 54.000 -0.523 0.000 0.910 57 D CB 0.940 41.529 40.800 -0.352 0.000 1.079 57 D HN 0.058 nan 8.370 nan 0.000 0.496 58 P HA -0.126 nan 4.420 nan 0.000 0.217 58 P C -0.015 177.287 177.300 0.003 0.000 1.148 58 P CA 1.024 64.127 63.100 0.005 0.000 0.834 58 P CB 0.324 32.048 31.700 0.040 0.000 0.783 59 E N -0.493 119.707 120.200 0.000 0.000 2.155 59 E HA 0.381 4.731 4.350 0.000 0.000 0.264 59 E C -1.250 175.318 176.600 -0.053 0.000 0.886 59 E CA -0.342 56.048 56.400 -0.016 0.000 0.752 59 E CB 1.216 30.912 29.700 -0.007 0.000 1.133 59 E HN 0.007 nan 8.360 nan 0.000 0.414 60 C N 3.372 122.482 119.300 -0.317 0.000 3.247 60 C HA 0.483 4.943 4.460 0.000 0.000 0.375 60 C C -1.043 173.656 174.990 -0.486 0.000 1.102 60 C CA -1.051 57.822 59.018 -0.241 0.000 1.227 60 C CB 0.463 28.153 27.740 -0.084 0.000 1.586 60 C HN 0.656 nan 8.230 nan 0.000 0.544 61 F N 1.890 121.863 119.950 0.038 0.000 2.598 61 F HA 0.773 5.301 4.527 0.000 0.000 0.327 61 F C -1.881 173.959 175.800 0.067 0.000 1.057 61 F CA -1.868 56.152 58.000 0.034 0.000 0.957 61 F CB 1.055 40.069 39.000 0.024 0.000 1.278 61 F HN 0.372 nan 8.300 nan 0.000 0.484 62 P HA 0.362 nan 4.420 nan 0.000 0.279 62 P C -1.364 175.991 177.300 0.091 0.000 1.239 62 P CA -0.248 62.994 63.100 0.238 0.000 0.789 62 P CB 2.187 33.983 31.700 0.159 0.000 0.933 63 V N 4.200 124.153 119.914 0.065 0.000 2.841 63 V HA 0.364 4.484 4.120 0.000 0.000 0.310 63 V C -0.383 175.674 176.094 -0.061 0.000 1.090 63 V CA -1.080 61.212 62.300 -0.013 0.000 0.930 63 V CB 2.019 33.796 31.823 -0.076 0.000 1.014 63 V HN 0.384 nan 8.190 nan 0.000 0.425 64 I N 7.513 128.068 120.570 -0.024 0.000 2.243 64 I HA 0.167 4.337 4.170 0.000 0.000 0.297 64 I C 0.188 176.289 176.117 -0.027 0.000 1.161 64 I CA -0.127 61.151 61.300 -0.036 0.000 1.298 64 I CB 0.295 38.197 38.000 -0.162 0.000 1.475 64 I HN 0.542 nan 8.210 nan 0.000 0.561 65 L N 4.875 125.976 121.223 -0.204 0.000 2.348 65 L HA 0.453 4.793 4.340 0.000 0.000 0.200 65 L C 1.059 177.435 176.870 -0.824 0.000 1.154 65 L CA 0.205 54.674 54.840 -0.618 0.000 0.856 65 L CB -0.568 41.086 42.059 -0.675 0.000 1.297 65 L HN 0.687 nan 8.230 nan 0.000 0.550 66 G N -1.206 107.069 108.800 -0.875 0.000 2.895 66 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 66 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 66 G C -0.259 174.653 174.900 0.020 0.000 1.108 66 G CA 0.011 44.609 45.100 -0.837 0.000 0.761 66 G HN 1.303 nan 8.290 nan 0.000 0.611 67 H N -0.435 118.595 119.070 -0.066 0.000 3.899 67 H HA 0.213 4.769 4.556 0.000 0.000 0.260 67 H C 0.286 175.669 175.328 0.091 0.000 1.122 67 H CA 0.483 56.556 56.048 0.043 0.000 1.165 67 H CB 0.587 30.361 29.762 0.019 0.000 1.503 67 H HN 0.561 nan 8.280 nan 0.000 0.671 68 E N 1.989 122.003 120.200 -0.311 0.000 1.924 68 E HA 0.468 4.818 4.350 0.000 0.000 0.261 68 E C -0.120 176.454 176.600 -0.043 0.000 1.088 68 E CA -0.354 55.943 56.400 -0.171 0.000 0.909 68 E CB 1.119 30.671 29.700 -0.247 0.000 1.112 68 E HN 0.497 nan 8.360 nan 0.000 0.425 69 G N 1.029 109.835 108.800 0.010 0.000 2.730 69 G HA2 0.795 4.755 3.960 0.000 0.000 0.289 69 G HA3 0.795 4.755 3.960 0.000 0.000 0.289 69 G C -1.385 173.523 174.900 0.014 0.000 1.341 69 G CA -0.627 44.484 45.100 0.020 0.000 0.932 69 G HN 0.412 nan 8.290 nan 0.000 0.481 70 A N -1.191 121.630 122.820 0.002 0.000 2.566 70 A HA 0.978 5.298 4.320 0.000 0.000 0.297 70 A C -0.119 177.460 177.584 -0.009 0.000 1.059 70 A CA 0.218 52.256 52.037 0.001 0.000 0.691 70 A CB 1.624 20.620 19.000 -0.007 0.000 1.282 70 A HN 2.281 nan 8.150 nan 0.000 0.401 71 G N 0.212 109.011 108.800 -0.001 0.000 2.489 71 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 71 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 71 G C -1.724 173.180 174.900 0.008 0.000 1.311 71 G CA -0.564 44.531 45.100 -0.009 0.000 0.813 71 G HN 0.710 nan 8.290 nan 0.000 0.480 72 I N 0.672 121.249 120.570 0.012 0.000 2.460 72 I HA 0.408 4.579 4.170 0.000 0.000 0.298 72 I C 0.468 176.619 176.117 0.056 0.000 0.989 72 I CA -1.114 60.204 61.300 0.030 0.000 1.173 72 I CB 1.469 39.487 38.000 0.030 0.000 1.338 72 I HN 0.161 nan 8.210 nan 0.000 0.456 73 V N 5.785 125.730 119.914 0.051 0.000 2.421 73 V HA 0.012 4.132 4.120 0.000 0.000 0.271 73 V C 1.658 177.798 176.094 0.077 0.000 1.031 73 V CA 0.066 62.403 62.300 0.061 0.000 1.032 73 V CB 0.331 32.175 31.823 0.036 0.000 1.009 73 V HN 0.799 nan 8.190 nan 0.000 0.477 74 E N 3.673 123.945 120.200 0.119 0.000 2.106 74 E HA -0.075 4.275 4.350 0.000 0.000 0.192 74 E C 0.701 177.326 176.600 0.042 0.000 0.984 74 E CA 1.208 57.679 56.400 0.118 0.000 0.806 74 E CB 0.459 30.268 29.700 0.181 0.000 0.750 74 E HN 0.870 nan 8.360 nan 0.000 0.458 75 S N -1.615 114.105 115.700 0.032 0.000 2.683 75 S HA 0.358 4.829 4.470 0.000 0.000 0.278 75 S C -0.636 173.968 174.600 0.006 0.000 1.059 75 S CA -0.462 57.743 58.200 0.009 0.000 0.847 75 S CB 0.970 64.165 63.200 -0.009 0.000 1.078 75 S HN 0.150 nan 8.310 nan 0.000 0.456 76 V N -0.304 119.606 119.914 -0.006 0.000 2.994 76 V HA 1.052 5.172 4.120 0.000 0.000 0.318 76 V C 0.679 176.762 176.094 -0.020 0.000 1.085 76 V CA -0.043 62.247 62.300 -0.017 0.000 0.998 76 V CB 1.071 32.874 31.823 -0.033 0.000 1.063 76 V HN 1.553 nan 8.190 nan 0.000 0.447 77 G N 0.031 108.814 108.800 -0.027 0.000 2.521 77 G HA2 0.492 4.453 3.960 0.000 0.000 0.323 77 G HA3 0.492 4.453 3.960 0.000 0.000 0.323 77 G C -0.504 174.384 174.900 -0.021 0.000 1.211 77 G CA -0.797 44.294 45.100 -0.015 0.000 0.979 77 G HN 1.032 nan 8.290 nan 0.000 0.490 78 E N -0.683 119.522 120.200 0.008 0.000 2.480 78 E HA 0.321 4.671 4.350 0.000 0.000 0.258 78 E C 1.268 177.898 176.600 0.050 0.000 0.984 78 E CA 1.212 57.627 56.400 0.025 0.000 0.930 78 E CB 0.004 29.728 29.700 0.040 0.000 0.936 78 E HN 1.087 nan 8.360 nan 0.000 0.466 79 G N 2.631 111.441 108.800 0.017 0.000 2.157 79 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 79 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 79 G C 0.018 174.735 174.900 -0.303 0.000 0.979 79 G CA 0.100 45.214 45.100 0.024 0.000 0.650 79 G HN 0.481 nan 8.290 nan 0.000 0.529 80 V N 0.555 120.304 119.914 -0.275 0.000 2.716 80 V HA 0.792 4.912 4.120 0.000 0.000 0.304 80 V C 1.217 177.223 176.094 -0.147 0.000 1.053 80 V CA 0.742 62.860 62.300 -0.302 0.000 0.984 80 V CB 1.617 33.311 31.823 -0.215 0.000 1.021 80 V HN 0.773 nan 8.190 nan 0.000 0.467 81 T N -0.873 113.611 114.554 -0.118 0.000 3.151 81 T HA 0.041 4.392 4.350 0.000 0.000 0.257 81 T C 1.223 175.897 174.700 -0.044 0.000 0.872 81 T CA 0.066 62.129 62.100 -0.061 0.000 0.873 81 T CB -0.076 68.767 68.868 -0.042 0.000 1.272 81 T HN 0.611 nan 8.240 nan 0.000 0.543 82 K N 1.497 121.868 120.400 -0.049 0.000 2.283 82 K HA 0.245 4.565 4.320 0.000 0.000 0.202 82 K C 0.596 177.181 176.600 -0.025 0.000 1.048 82 K CA 0.585 56.854 56.287 -0.030 0.000 0.948 82 K CB -0.238 32.246 32.500 -0.028 0.000 0.742 82 K HN 0.357 nan 8.250 nan 0.000 0.458 83 L N 0.002 121.205 121.223 -0.033 0.000 2.279 83 L HA 0.542 4.882 4.340 0.000 0.000 0.262 83 L C -0.735 176.124 176.870 -0.020 0.000 1.019 83 L CA -1.273 53.554 54.840 -0.021 0.000 0.823 83 L CB 2.055 44.102 42.059 -0.021 0.000 1.358 83 L HN -0.071 nan 8.230 nan 0.000 0.432 84 K N 0.056 120.450 120.400 -0.009 0.000 2.587 84 K HA 0.603 4.924 4.320 0.000 0.000 0.276 84 K C -1.369 175.234 176.600 0.005 0.000 0.956 84 K CA -0.692 55.592 56.287 -0.005 0.000 0.857 84 K CB 2.032 34.529 32.500 -0.005 0.000 1.431 84 K HN 0.660 nan 8.250 nan 0.000 0.420 85 A N 1.310 124.134 122.820 0.007 0.000 2.526 85 A HA 0.413 4.734 4.320 0.000 0.000 0.267 85 A C 1.025 178.620 177.584 0.019 0.000 1.095 85 A CA 1.510 53.557 52.037 0.016 0.000 0.775 85 A CB -1.141 17.867 19.000 0.014 0.000 1.036 85 A HN 1.124 nan 8.150 nan 0.000 0.510 86 G N 2.273 111.088 108.800 0.025 0.000 2.260 86 G HA2 -0.135 3.826 3.960 0.000 0.000 0.179 86 G HA3 -0.135 3.826 3.960 0.000 0.000 0.179 86 G C -0.235 174.676 174.900 0.019 0.000 1.002 86 G CA -0.006 45.108 45.100 0.023 0.000 0.677 86 G HN 0.697 nan 8.290 nan 0.000 0.486 87 D N 2.058 122.468 120.400 0.017 0.000 2.351 87 D HA 0.441 5.082 4.640 0.000 0.000 0.251 87 D C 0.438 176.748 176.300 0.017 0.000 1.137 87 D CA 0.567 54.575 54.000 0.014 0.000 0.879 87 D CB 1.197 42.003 40.800 0.009 0.000 1.181 87 D HN 0.093 nan 8.370 nan 0.000 0.448 88 T N 1.537 116.099 114.554 0.015 0.000 2.779 88 T HA 0.385 4.736 4.350 0.000 0.000 0.296 88 T C 0.552 175.262 174.700 0.016 0.000 0.938 88 T CA -0.557 61.552 62.100 0.015 0.000 1.119 88 T CB 0.524 69.401 68.868 0.015 0.000 0.891 88 T HN 0.264 nan 8.240 nan 0.000 0.526 89 V N 1.310 121.234 119.914 0.017 0.000 3.156 89 V HA 0.802 4.923 4.120 0.000 0.000 0.311 89 V C -1.068 175.038 176.094 0.020 0.000 1.208 89 V CA -1.286 61.025 62.300 0.018 0.000 1.063 89 V CB 2.094 33.928 31.823 0.020 0.000 1.098 89 V HN 0.784 nan 8.190 nan 0.000 0.452 90 I N 1.456 122.040 120.570 0.023 0.000 2.548 90 I HA 0.499 4.670 4.170 0.000 0.000 0.287 90 I C -2.765 173.375 176.117 0.037 0.000 1.103 90 I CA -1.788 59.530 61.300 0.031 0.000 1.049 90 I CB 2.717 40.736 38.000 0.032 0.000 1.232 90 I HN 0.515 nan 8.210 nan 0.000 0.429 91 P HA 0.435 nan 4.420 nan 0.000 0.274 91 P C -1.133 176.207 177.300 0.066 0.000 1.246 91 P CA -0.241 62.892 63.100 0.055 0.000 0.795 91 P CB 0.783 32.531 31.700 0.079 0.000 1.006 92 L N 0.721 121.965 121.223 0.034 0.000 2.434 92 L HA 0.384 4.724 4.340 0.000 0.000 0.260 92 L C 0.643 177.518 176.870 0.009 0.000 0.983 92 L CA -0.681 54.154 54.840 -0.010 0.000 0.820 92 L CB 1.847 43.798 42.059 -0.180 0.000 1.361 92 L HN 0.478 nan 8.230 nan 0.000 0.410 93 Y N 0.523 120.797 120.300 -0.043 0.000 2.490 93 Y HA 0.526 5.076 4.550 0.001 0.000 0.281 93 Y C 0.159 175.980 175.900 -0.132 0.000 1.174 93 Y CA -0.384 57.672 58.100 -0.073 0.000 1.295 93 Y CB 0.005 38.436 38.460 -0.048 0.000 1.062 93 Y HN 0.183 nan 8.280 nan 0.000 0.522 94 I N 3.205 123.476 120.570 -0.499 0.000 2.439 94 I HA 0.377 4.547 4.170 0.000 0.000 0.283 94 I C -2.590 173.313 176.117 -0.357 0.000 1.023 94 I CA -2.351 58.686 61.300 -0.438 0.000 1.100 94 I CB 1.971 39.590 38.000 -0.635 0.000 1.238 94 I HN -0.102 nan 8.210 nan 0.000 0.445 95 P HA 0.202 nan 4.420 nan 0.000 0.289 95 P C -1.008 176.213 177.300 -0.131 0.000 1.299 95 P CA -0.496 62.514 63.100 -0.150 0.000 0.766 95 P CB 0.519 32.160 31.700 -0.098 0.000 1.226 96 Q N -0.435 119.316 119.800 -0.082 0.000 3.825 96 Q HA 0.176 4.517 4.340 0.000 0.000 0.218 96 Q C 0.594 176.581 176.000 -0.022 0.000 0.882 96 Q CA -0.275 55.498 55.803 -0.049 0.000 0.766 96 Q CB -0.627 28.083 28.738 -0.046 0.000 1.497 96 Q HN 0.620 nan 8.270 nan 0.000 0.428 97 C N 0.069 119.360 119.300 -0.016 0.000 2.403 97 C HA 0.100 4.560 4.460 0.000 0.000 0.279 97 C C 1.773 176.769 174.990 0.010 0.000 1.269 97 C CA 1.132 60.149 59.018 -0.001 0.000 1.774 97 C CB -1.325 26.415 27.740 -0.000 0.000 1.993 97 C HN 1.119 nan 8.230 nan 0.000 0.496 98 G N 1.257 110.064 108.800 0.012 0.000 2.148 98 G HA2 -0.288 3.673 3.960 0.000 0.000 0.254 98 G HA3 -0.288 3.673 3.960 0.000 0.000 0.254 98 G C 0.396 175.306 174.900 0.017 0.000 0.981 98 G CA 1.042 46.152 45.100 0.016 0.000 0.670 98 G HN 1.142 nan 8.290 nan 0.000 0.528 99 E N -1.650 118.562 120.200 0.019 0.000 2.703 99 E HA 0.255 4.605 4.350 0.000 0.000 0.214 99 E C 1.273 177.885 176.600 0.020 0.000 0.944 99 E CA 0.109 56.518 56.400 0.015 0.000 1.299 99 E CB -0.670 29.036 29.700 0.010 0.000 1.189 99 E HN 0.931 nan 8.360 nan 0.000 0.597 100 C N 0.100 119.423 119.300 0.037 0.000 2.574 100 C HA 0.445 4.905 4.460 0.000 0.000 0.335 100 C C 1.767 176.794 174.990 0.062 0.000 1.493 100 C CA -0.330 58.725 59.018 0.061 0.000 2.217 100 C CB 1.386 29.183 27.740 0.094 0.000 2.056 100 C HN 0.365 nan 8.230 nan 0.000 0.607 101 K N -0.842 119.606 120.400 0.080 0.000 2.097 101 K HA -0.071 4.249 4.320 0.000 0.000 0.206 101 K C 1.509 178.021 176.600 -0.145 0.000 1.049 101 K CA 1.924 58.187 56.287 -0.040 0.000 0.933 101 K CB -0.231 32.228 32.500 -0.068 0.000 0.717 101 K HN 0.763 nan 8.250 nan 0.000 0.442 102 F N -0.371 119.568 119.950 -0.020 0.000 2.387 102 F HA -0.035 4.492 4.527 0.000 0.000 0.294 102 F C 2.334 178.122 175.800 -0.021 0.000 1.093 102 F CA 0.254 58.242 58.000 -0.021 0.000 1.420 102 F CB -0.306 38.679 39.000 -0.025 0.000 1.086 102 F HN 0.063 nan 8.300 nan 0.000 0.531 103 C N 0.147 119.538 119.300 0.152 0.000 2.450 103 C HA -0.047 4.413 4.460 0.000 0.000 0.279 103 C C 2.678 177.691 174.990 0.038 0.000 1.335 103 C CA 0.617 59.681 59.018 0.077 0.000 1.749 103 C CB -1.161 26.611 27.740 0.053 0.000 1.963 103 C HN 0.397 nan 8.230 nan 0.000 0.501 104 L N 0.897 122.130 121.223 0.017 0.000 2.395 104 L HA 0.024 4.364 4.340 0.000 0.000 0.218 104 L C 0.680 177.540 176.870 -0.018 0.000 1.130 104 L CA 0.475 55.313 54.840 -0.004 0.000 0.826 104 L CB -0.567 41.484 42.059 -0.014 0.000 0.941 104 L HN 0.384 nan 8.230 nan 0.000 0.451 105 N N 0.441 119.122 118.700 -0.031 0.000 2.426 105 N HA 0.178 4.918 4.740 0.000 0.000 0.275 105 N C -2.155 173.346 175.510 -0.016 0.000 1.019 105 N CA -2.141 50.883 53.050 -0.045 0.000 0.941 105 N CB 1.608 40.032 38.487 -0.105 0.000 1.123 105 N HN -0.254 nan 8.380 nan 0.000 0.486 106 P HA 0.067 nan 4.420 nan 0.000 0.247 106 P C 0.026 177.323 177.300 -0.006 0.000 1.225 106 P CA 0.848 63.946 63.100 -0.002 0.000 0.768 106 P CB 0.214 31.912 31.700 -0.004 0.000 1.020 107 K N -1.977 118.417 120.400 -0.010 0.000 2.367 107 K HA 0.166 4.486 4.320 0.000 0.000 0.194 107 K C 0.638 177.246 176.600 0.013 0.000 1.027 107 K CA 0.448 56.731 56.287 -0.007 0.000 1.075 107 K CB 0.534 33.024 32.500 -0.017 0.000 0.845 107 K HN 0.055 nan 8.250 nan 0.000 0.529 108 T N 0.479 115.054 114.554 0.036 0.000 2.821 108 T HA 0.158 4.509 4.350 0.000 0.000 0.306 108 T C -1.176 173.573 174.700 0.081 0.000 1.313 108 T CA -0.787 61.359 62.100 0.077 0.000 1.012 108 T CB 1.170 70.138 68.868 0.166 0.000 1.298 108 T HN 0.176 nan 8.240 nan 0.000 0.502 109 N N 2.164 120.905 118.700 0.068 0.000 2.197 109 N HA 0.169 4.910 4.740 0.000 0.000 0.228 109 N C -0.127 175.383 175.510 -0.001 0.000 1.212 109 N CA -0.232 52.840 53.050 0.036 0.000 0.883 109 N CB -0.168 38.334 38.487 0.026 0.000 1.107 109 N HN 0.484 nan 8.380 nan 0.000 0.519 110 L N 1.479 122.716 121.223 0.025 0.000 2.384 110 L HA 0.214 4.554 4.340 0.000 0.000 0.258 110 L C 0.326 177.088 176.870 -0.180 0.000 1.266 110 L CA -0.676 54.098 54.840 -0.110 0.000 1.162 110 L CB -0.238 41.705 42.059 -0.192 0.000 1.375 110 L HN 0.169 nan 8.230 nan 0.000 0.420 111 C N 2.845 122.080 119.300 -0.108 0.000 2.638 111 C HA 0.025 4.486 4.460 0.000 0.000 0.410 111 C C 1.736 176.632 174.990 -0.157 0.000 1.404 111 C CA -0.375 58.595 59.018 -0.080 0.000 1.651 111 C CB 0.140 27.845 27.740 -0.059 0.000 2.495 111 C HN 0.709 nan 8.230 nan 0.000 0.606 112 Q N 3.231 122.937 119.800 -0.157 0.000 2.408 112 Q HA -0.018 4.322 4.340 0.000 0.000 0.205 112 Q C 1.978 177.928 176.000 -0.085 0.000 0.919 112 Q CA 0.378 56.077 55.803 -0.174 0.000 0.932 112 Q CB -0.216 28.396 28.738 -0.210 0.000 1.058 112 Q HN 0.857 nan 8.270 nan 0.000 0.517 113 K N 0.649 121.022 120.400 -0.046 0.000 2.228 113 K HA -0.140 4.180 4.320 0.000 0.000 0.205 113 K C 1.165 177.735 176.600 -0.050 0.000 1.045 113 K CA 1.026 57.292 56.287 -0.035 0.000 0.931 113 K CB 0.226 32.712 32.500 -0.023 0.000 0.727 113 K HN 0.071 nan 8.250 nan 0.000 0.458 114 I N -0.621 119.909 120.570 -0.066 0.000 4.240 114 I HA 0.048 4.218 4.170 0.000 0.000 0.331 114 I C 1.519 177.588 176.117 -0.081 0.000 1.381 114 I CA 0.035 61.292 61.300 -0.072 0.000 1.136 114 I CB 0.067 38.023 38.000 -0.074 0.000 1.137 114 I HN 0.048 nan 8.210 nan 0.000 0.411 115 R N 2.049 122.495 120.500 -0.089 0.000 2.162 115 R HA -0.205 4.136 4.340 0.000 0.000 0.245 115 R C 2.022 178.274 176.300 -0.080 0.000 1.129 115 R CA 2.315 58.358 56.100 -0.094 0.000 0.940 115 R CB -1.052 29.180 30.300 -0.113 0.000 0.875 115 R HN 0.170 nan 8.270 nan 0.000 0.437 116 V N -0.695 119.178 119.914 -0.068 0.000 2.453 116 V HA -0.183 3.937 4.120 0.000 0.000 0.247 116 V C 2.304 178.363 176.094 -0.058 0.000 1.048 116 V CA 2.222 64.488 62.300 -0.057 0.000 1.049 116 V CB -0.551 31.244 31.823 -0.045 0.000 0.672 116 V HN 0.591 nan 8.190 nan 0.000 0.457 117 T N -1.099 113.417 114.554 -0.064 0.000 2.812 117 T HA -0.223 4.128 4.350 0.000 0.000 0.264 117 T C 1.935 176.584 174.700 -0.086 0.000 1.042 117 T CA 1.945 64.002 62.100 -0.071 0.000 1.140 117 T CB -0.024 68.798 68.868 -0.077 0.000 0.870 117 T HN 0.575 nan 8.240 nan 0.000 0.445 118 Q N -0.148 119.596 119.800 -0.094 0.000 2.096 118 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 118 Q C 2.358 178.301 176.000 -0.094 0.000 0.982 118 Q CA 1.961 57.701 55.803 -0.104 0.000 0.850 118 Q CB -0.741 27.936 28.738 -0.101 0.000 0.901 118 Q HN 0.583 nan 8.270 nan 0.000 0.422 119 G N 0.721 109.470 108.800 -0.084 0.000 2.442 119 G HA2 -0.271 3.690 3.960 0.000 0.000 0.219 119 G HA3 -0.271 3.690 3.960 0.000 0.000 0.219 119 G C 1.292 176.157 174.900 -0.058 0.000 1.141 119 G CA 0.736 45.791 45.100 -0.076 0.000 0.763 119 G HN 0.295 nan 8.290 nan 0.000 0.554 120 K N 0.440 120.811 120.400 -0.048 0.000 2.504 120 K HA 0.255 4.575 4.320 0.000 0.000 0.199 120 K C 1.406 177.997 176.600 -0.015 0.000 1.028 120 K CA 0.417 56.686 56.287 -0.030 0.000 1.164 120 K CB -0.394 32.092 32.500 -0.025 0.000 0.877 120 K HN 0.260 nan 8.250 nan 0.000 0.508 121 G N 1.307 110.096 108.800 -0.018 0.000 2.258 121 G HA2 -0.264 3.696 3.960 0.000 0.000 0.274 121 G HA3 -0.264 3.696 3.960 0.000 0.000 0.274 121 G C -0.130 174.794 174.900 0.039 0.000 1.021 121 G CA 0.684 45.803 45.100 0.031 0.000 0.798 121 G HN 0.282 nan 8.290 nan 0.000 0.507 122 L N -1.438 119.751 121.223 -0.057 0.000 2.279 122 L HA 0.741 5.081 4.340 0.000 0.000 0.262 122 L C 0.774 177.480 176.870 -0.274 0.000 1.019 122 L CA -1.697 53.075 54.840 -0.113 0.000 0.823 122 L CB 1.034 43.059 42.059 -0.057 0.000 1.358 122 L HN -0.074 nan 8.230 nan 0.000 0.432 123 M N 0.647 120.057 119.600 -0.317 0.000 2.159 123 M HA 0.251 4.731 4.480 0.000 0.000 0.293 123 M C -1.601 174.601 176.300 -0.164 0.000 1.186 123 M CA -2.315 52.798 55.300 -0.311 0.000 1.073 123 M CB -0.212 32.227 32.600 -0.267 0.000 1.419 123 M HN 0.199 nan 8.290 nan 0.000 0.490 124 P HA -0.143 nan 4.420 nan 0.000 0.231 124 P C 0.065 177.325 177.300 -0.067 0.000 1.154 124 P CA 1.214 64.263 63.100 -0.086 0.000 0.762 124 P CB -0.083 31.577 31.700 -0.067 0.000 0.790 125 D N -2.826 117.535 120.400 -0.066 0.000 2.501 125 D HA 0.142 4.782 4.640 0.000 0.000 0.224 125 D C 1.106 177.382 176.300 -0.039 0.000 1.202 125 D CA -0.106 53.867 54.000 -0.045 0.000 0.829 125 D CB -0.692 40.087 40.800 -0.035 0.000 1.023 125 D HN 0.094 nan 8.370 nan 0.000 0.499 126 G N 0.794 109.565 108.800 -0.049 0.000 2.160 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 126 G C 0.315 175.203 174.900 -0.020 0.000 1.008 126 G CA 0.763 45.842 45.100 -0.035 0.000 0.724 126 G HN 0.861 nan 8.290 nan 0.000 0.514 127 T N -2.650 111.888 114.554 -0.027 0.000 2.883 127 T HA 0.827 5.178 4.350 0.000 0.000 0.296 127 T C -0.013 174.696 174.700 0.015 0.000 1.117 127 T CA 0.338 62.441 62.100 0.004 0.000 1.006 127 T CB 2.140 71.013 68.868 0.009 0.000 1.191 127 T HN 1.499 nan 8.240 nan 0.000 0.508 128 S N 0.163 115.912 115.700 0.082 0.000 2.681 128 S HA 0.688 5.159 4.470 0.000 0.000 0.299 128 S C 0.356 175.038 174.600 0.136 0.000 1.113 128 S CA -0.928 57.387 58.200 0.191 0.000 1.013 128 S CB 2.055 65.376 63.200 0.201 0.000 1.076 128 S HN 0.664 nan 8.310 nan 0.000 0.534 129 R N -0.656 119.905 120.500 0.102 0.000 2.365 129 R HA 0.455 4.795 4.340 0.000 0.000 0.223 129 R C -0.968 175.352 176.300 0.034 0.000 0.899 129 R CA -0.167 55.921 56.100 -0.020 0.000 1.059 129 R CB -0.081 30.169 30.300 -0.083 0.000 1.086 129 R HN 0.610 nan 8.270 nan 0.000 0.522 130 F N 1.103 121.010 119.950 -0.070 0.000 2.334 130 F HA 0.358 4.885 4.527 0.000 0.000 0.365 130 F C 0.223 176.019 175.800 -0.007 0.000 1.124 130 F CA -0.844 57.108 58.000 -0.081 0.000 1.166 130 F CB 0.458 39.344 39.000 -0.190 0.000 1.355 130 F HN -0.250 nan 8.300 nan 0.000 0.532 131 T N 1.074 115.758 114.554 0.217 0.000 2.929 131 T HA 0.562 4.913 4.350 0.000 0.000 0.284 131 T C -0.685 174.098 174.700 0.138 0.000 1.014 131 T CA -0.761 61.432 62.100 0.154 0.000 1.051 131 T CB 2.013 70.955 68.868 0.123 0.000 1.028 131 T HN 0.679 nan 8.240 nan 0.000 0.485 132 C N 3.026 122.421 119.300 0.158 0.000 2.928 132 C HA 0.448 4.908 4.460 0.000 0.000 0.396 132 C C -0.309 174.811 174.990 0.217 0.000 1.052 132 C CA -0.779 58.354 59.018 0.191 0.000 1.251 132 C CB -0.864 27.021 27.740 0.243 0.000 1.684 132 C HN 1.026 nan 8.230 nan 0.000 0.501 133 K N 4.451 124.940 120.400 0.148 0.000 3.077 133 K HA -0.216 4.104 4.320 0.000 0.000 0.264 133 K C 1.298 177.950 176.600 0.086 0.000 1.008 133 K CA 1.312 57.658 56.287 0.098 0.000 0.740 133 K CB -1.538 31.008 32.500 0.076 0.000 1.273 133 K HN 2.116 nan 8.250 nan 0.000 0.477 134 G N -0.228 108.627 108.800 0.091 0.000 2.507 134 G HA2 -0.398 3.562 3.960 0.000 0.000 0.240 134 G HA3 -0.398 3.562 3.960 0.000 0.000 0.240 134 G C 0.253 175.214 174.900 0.103 0.000 1.119 134 G CA 0.847 45.995 45.100 0.080 0.000 0.664 134 G HN 0.350 nan 8.290 nan 0.000 0.516 135 K N 1.357 121.839 120.400 0.137 0.000 2.319 135 K HA 0.411 4.731 4.320 0.000 0.000 0.265 135 K C -0.062 176.649 176.600 0.184 0.000 1.000 135 K CA 0.517 56.908 56.287 0.172 0.000 0.943 135 K CB 0.388 33.034 32.500 0.243 0.000 0.950 135 K HN 0.198 nan 8.250 nan 0.000 0.485 136 T N 3.330 117.983 114.554 0.166 0.000 2.744 136 T HA 0.299 4.649 4.350 0.000 0.000 0.291 136 T C 0.115 174.912 174.700 0.163 0.000 0.957 136 T CA -0.597 61.594 62.100 0.152 0.000 1.002 136 T CB 0.344 69.286 68.868 0.123 0.000 0.919 136 T HN 0.233 nan 8.240 nan 0.000 0.468 137 I N 4.050 124.713 120.570 0.155 0.000 2.359 137 I HA 0.336 4.507 4.170 0.000 0.000 0.294 137 I C 0.392 176.610 176.117 0.168 0.000 0.987 137 I CA -0.842 60.527 61.300 0.115 0.000 1.225 137 I CB 1.129 39.137 38.000 0.014 0.000 1.366 137 I HN 0.461 nan 8.210 nan 0.000 0.466 138 L N 5.583 126.892 121.223 0.144 0.000 2.371 138 L HA 0.285 4.625 4.340 0.000 0.000 0.272 138 L C 0.931 177.943 176.870 0.237 0.000 1.124 138 L CA -0.531 54.413 54.840 0.173 0.000 0.816 138 L CB 0.401 42.526 42.059 0.111 0.000 1.129 138 L HN 0.508 nan 8.230 nan 0.000 0.448 139 H N 1.121 120.258 119.070 0.113 0.000 2.660 139 H HA 0.117 4.673 4.556 0.000 0.000 0.374 139 H C -1.185 174.243 175.328 0.168 0.000 1.291 139 H CA 0.119 56.248 56.048 0.135 0.000 1.437 139 H CB 1.312 31.053 29.762 -0.035 0.000 1.509 139 H HN 0.402 nan 8.280 nan 0.000 0.614 140 Y N -0.171 120.223 120.300 0.157 0.000 2.536 140 Y HA 0.125 4.675 4.550 0.000 0.000 0.347 140 Y C 0.459 176.372 175.900 0.023 0.000 1.000 140 Y CA -1.136 56.981 58.100 0.028 0.000 1.051 140 Y CB 1.084 39.529 38.460 -0.025 0.000 1.259 140 Y HN 0.697 nan 8.280 nan 0.000 0.468 141 M N 4.183 123.456 119.600 -0.545 0.000 2.199 141 M HA -0.343 4.138 4.480 0.000 0.000 0.196 141 M C 1.254 177.497 176.300 -0.096 0.000 0.297 141 M CA 1.703 56.765 55.300 -0.395 0.000 0.374 141 M CB -1.833 30.409 32.600 -0.595 0.000 1.104 141 M HN 1.132 nan 8.290 nan 0.000 0.930 142 G N -1.211 107.562 108.800 -0.046 0.000 2.228 142 G HA2 -0.413 3.547 3.960 0.000 0.000 0.270 142 G HA3 -0.413 3.547 3.960 0.000 0.000 0.270 142 G C 0.671 175.606 174.900 0.058 0.000 0.976 142 G CA 1.706 46.796 45.100 -0.016 0.000 0.636 142 G HN 0.717 nan 8.290 nan 0.000 0.542 143 T N -4.153 110.470 114.554 0.114 0.000 3.156 143 T HA 0.462 4.812 4.350 0.000 0.000 0.236 143 T C 1.300 176.129 174.700 0.214 0.000 0.978 143 T CA 1.237 63.430 62.100 0.154 0.000 1.240 143 T CB 0.090 69.058 68.868 0.167 0.000 0.951 143 T HN 1.325 nan 8.240 nan 0.000 0.420 144 S N 1.753 117.597 115.700 0.240 0.000 3.667 144 S HA -0.151 4.319 4.470 0.000 0.000 0.405 144 S C 1.061 175.788 174.600 0.212 0.000 0.913 144 S CA 0.685 59.050 58.200 0.275 0.000 1.288 144 S CB -1.888 61.620 63.200 0.514 0.000 0.905 144 S HN 1.038 nan 8.310 nan 0.000 0.550 145 T N -2.104 112.517 114.554 0.111 0.000 2.995 145 T HA 0.047 4.397 4.350 0.000 0.000 0.269 145 T C 0.878 175.719 174.700 0.236 0.000 1.091 145 T CA 0.510 62.687 62.100 0.128 0.000 1.128 145 T CB -0.277 68.651 68.868 0.100 0.000 0.891 145 T HN 0.402 nan 8.240 nan 0.000 0.492 146 F N 2.791 122.781 119.950 0.066 0.000 2.763 146 F HA 0.559 5.086 4.527 0.000 0.000 0.309 146 F C 0.923 176.748 175.800 0.043 0.000 1.267 146 F CA -1.103 56.946 58.000 0.082 0.000 1.417 146 F CB -1.784 37.296 39.000 0.134 0.000 1.223 146 F HN 0.178 nan 8.300 nan 0.000 0.539 147 S N -0.973 114.781 115.700 0.089 0.000 2.541 147 S HA 0.239 4.709 4.470 0.000 0.000 0.271 147 S C 0.950 175.461 174.600 -0.149 0.000 1.133 147 S CA -0.626 57.557 58.200 -0.029 0.000 0.876 147 S CB 1.513 64.655 63.200 -0.098 0.000 1.105 147 S HN 0.368 nan 8.310 nan 0.000 0.470 148 E N 1.573 121.661 120.200 -0.186 0.000 2.153 148 E HA -0.054 4.296 4.350 0.000 0.000 0.194 148 E C -0.830 175.483 176.600 -0.480 0.000 0.988 148 E CA 1.356 57.551 56.400 -0.340 0.000 0.811 148 E CB 0.175 29.736 29.700 -0.231 0.000 0.746 148 E HN 0.591 nan 8.360 nan 0.000 0.466 149 Y N -1.398 118.915 120.300 0.021 0.000 2.457 149 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 149 Y C -0.089 175.924 175.900 0.189 0.000 0.994 149 Y CA -0.725 57.424 58.100 0.082 0.000 1.031 149 Y CB 2.290 40.800 38.460 0.084 0.000 1.246 149 Y HN -0.282 nan 8.280 nan 0.000 0.449 150 T N 1.712 116.486 114.554 0.368 0.000 2.887 150 T HA 0.794 5.144 4.350 0.000 0.000 0.292 150 T C -1.837 173.009 174.700 0.245 0.000 1.087 150 T CA -0.571 61.773 62.100 0.407 0.000 1.009 150 T CB 1.263 70.339 68.868 0.346 0.000 1.203 150 T HN 0.301 nan 8.240 nan 0.000 0.518 151 V N 3.272 123.267 119.914 0.134 0.000 2.482 151 V HA 0.618 4.738 4.120 0.000 0.000 0.295 151 V C -0.157 175.980 176.094 0.071 0.000 1.026 151 V CA -0.646 61.702 62.300 0.080 0.000 0.856 151 V CB 1.237 33.081 31.823 0.036 0.000 1.001 151 V HN 0.802 nan 8.190 nan 0.000 0.424 152 V N 2.456 122.399 119.914 0.048 0.000 2.919 152 V HA 1.022 5.142 4.120 0.000 0.000 0.316 152 V C 0.346 176.434 176.094 -0.011 0.000 1.077 152 V CA -0.824 61.485 62.300 0.016 0.000 0.977 152 V CB 1.849 33.693 31.823 0.035 0.000 1.039 152 V HN 0.981 nan 8.190 nan 0.000 0.441 153 A N 1.379 124.180 122.820 -0.033 0.000 2.386 153 A HA 0.361 4.681 4.320 0.000 0.000 0.248 153 A C 1.023 178.603 177.584 -0.008 0.000 1.082 153 A CA 0.382 52.404 52.037 -0.024 0.000 0.789 153 A CB -0.023 18.954 19.000 -0.039 0.000 1.025 153 A HN 1.090 nan 8.150 nan 0.000 0.490 154 D N 0.403 120.808 120.400 0.008 0.000 2.200 154 D HA -0.243 4.397 4.640 0.000 0.000 0.192 154 D C 1.453 177.751 176.300 -0.005 0.000 1.008 154 D CA 2.490 56.487 54.000 -0.005 0.000 0.872 154 D CB -0.211 40.614 40.800 0.043 0.000 0.923 154 D HN 0.651 nan 8.370 nan 0.000 0.447 155 I N -3.104 117.467 120.570 0.003 0.000 3.793 155 I HA 0.160 4.331 4.170 0.000 0.000 0.315 155 I C 1.108 177.204 176.117 -0.035 0.000 1.275 155 I CA 0.148 61.441 61.300 -0.012 0.000 1.214 155 I CB 0.412 38.407 38.000 -0.008 0.000 1.018 155 I HN -0.229 nan 8.210 nan 0.000 0.439 156 S N 0.546 116.226 115.700 -0.033 0.000 2.556 156 S HA 0.287 4.757 4.470 0.000 0.000 0.216 156 S C 0.627 175.210 174.600 -0.030 0.000 0.970 156 S CA -0.255 57.919 58.200 -0.044 0.000 0.912 156 S CB 0.318 63.498 63.200 -0.032 0.000 0.790 156 S HN 0.207 nan 8.310 nan 0.000 0.504 157 V N 2.183 122.086 119.914 -0.020 0.000 2.481 157 V HA 0.723 4.843 4.120 0.000 0.000 0.286 157 V C -0.040 176.046 176.094 -0.012 0.000 1.042 157 V CA -0.769 61.526 62.300 -0.008 0.000 0.928 157 V CB 1.216 33.038 31.823 -0.001 0.000 0.986 157 V HN 0.283 nan 8.190 nan 0.000 0.462 158 A N 4.741 127.558 122.820 -0.005 0.000 2.285 158 A HA 0.558 4.878 4.320 0.000 0.000 0.310 158 A C -0.095 177.492 177.584 0.005 0.000 1.266 158 A CA -0.718 51.318 52.037 -0.003 0.000 0.832 158 A CB 0.490 19.490 19.000 -0.000 0.000 1.163 158 A HN 0.870 nan 8.150 nan 0.000 0.499 159 K N 3.809 124.212 120.400 0.004 0.000 2.350 159 K HA 0.498 4.818 4.320 0.000 0.000 0.279 159 K C -0.237 176.369 176.600 0.009 0.000 1.027 159 K CA -0.105 56.186 56.287 0.006 0.000 0.969 159 K CB 0.333 32.835 32.500 0.004 0.000 0.954 159 K HN 0.768 nan 8.250 nan 0.000 0.474 160 I N -1.034 119.543 120.570 0.012 0.000 3.322 160 I HA 0.393 4.563 4.170 0.000 0.000 0.313 160 I C -0.831 175.295 176.117 0.016 0.000 1.129 160 I CA -1.245 60.064 61.300 0.015 0.000 0.963 160 I CB 1.582 39.593 38.000 0.019 0.000 1.273 160 I HN 0.531 nan 8.210 nan 0.000 0.473 161 D N 2.574 122.986 120.400 0.020 0.000 2.412 161 D HA 0.195 4.836 4.640 0.000 0.000 0.257 161 D C -1.803 174.509 176.300 0.019 0.000 1.217 161 D CA -1.772 52.239 54.000 0.017 0.000 0.897 161 D CB 1.323 42.135 40.800 0.019 0.000 1.132 161 D HN 0.283 nan 8.370 nan 0.000 0.493 162 P HA -0.085 nan 4.420 nan 0.000 0.218 162 P C 0.971 178.280 177.300 0.014 0.000 1.148 162 P CA 0.868 63.975 63.100 0.013 0.000 0.822 162 P CB 0.159 31.865 31.700 0.009 0.000 0.784 163 L N -1.539 119.690 121.223 0.010 0.000 2.682 163 L HA 0.180 4.520 4.340 0.000 0.000 0.240 163 L C 0.781 177.663 176.870 0.020 0.000 1.178 163 L CA -0.647 54.198 54.840 0.008 0.000 0.970 163 L CB -0.839 41.217 42.059 -0.004 0.000 1.179 163 L HN -0.090 nan 8.230 nan 0.000 0.435 164 A N 1.584 124.427 122.820 0.038 0.000 2.320 164 A HA 0.434 4.755 4.320 0.000 0.000 0.287 164 A C -2.019 175.615 177.584 0.084 0.000 1.181 164 A CA -1.342 50.743 52.037 0.081 0.000 0.831 164 A CB -0.148 18.908 19.000 0.092 0.000 1.102 164 A HN -0.012 nan 8.150 nan 0.000 0.513 165 P HA -0.012 nan 4.420 nan 0.000 0.257 165 P C 0.926 178.262 177.300 0.061 0.000 1.269 165 P CA 0.184 63.340 63.100 0.094 0.000 1.122 165 P CB 0.110 31.898 31.700 0.147 0.000 1.285 166 L N 2.131 123.373 121.223 0.032 0.000 2.137 166 L HA -0.198 4.142 4.340 0.000 0.000 0.213 166 L C 1.973 178.840 176.870 -0.005 0.000 1.085 166 L CA 1.963 56.808 54.840 0.009 0.000 0.760 166 L CB -0.820 41.238 42.059 -0.001 0.000 0.893 166 L HN 0.374 nan 8.230 nan 0.000 0.434 167 D N -0.804 119.595 120.400 -0.001 0.000 2.323 167 D HA -0.092 4.548 4.640 0.000 0.000 0.239 167 D C 1.335 177.627 176.300 -0.013 0.000 1.129 167 D CA 0.543 54.538 54.000 -0.009 0.000 0.865 167 D CB 0.489 41.286 40.800 -0.004 0.000 0.913 167 D HN 0.282 nan 8.370 nan 0.000 0.517 168 K N -0.937 119.448 120.400 -0.025 0.000 2.703 168 K HA 0.109 4.430 4.320 0.000 0.000 0.196 168 K C 1.539 178.047 176.600 -0.154 0.000 1.457 168 K CA -0.038 56.205 56.287 -0.072 0.000 1.115 168 K CB 0.087 32.554 32.500 -0.055 0.000 1.661 168 K HN -0.101 nan 8.250 nan 0.000 0.552 169 V N 2.420 122.253 119.914 -0.135 0.000 2.688 169 V HA -0.274 3.846 4.120 0.000 0.000 0.256 169 V C 1.975 178.003 176.094 -0.110 0.000 1.084 169 V CA 2.187 64.392 62.300 -0.157 0.000 1.103 169 V CB -0.644 31.153 31.823 -0.043 0.000 0.688 169 V HN 0.645 nan 8.190 nan 0.000 0.480 170 C N -0.991 118.265 119.300 -0.074 0.000 2.409 170 C HA -0.074 4.386 4.460 0.000 0.000 0.288 170 C C 2.171 177.116 174.990 -0.074 0.000 1.395 170 C CA 0.191 59.178 59.018 -0.051 0.000 1.792 170 C CB -1.866 25.852 27.740 -0.036 0.000 1.847 170 C HN 0.515 nan 8.230 nan 0.000 0.534 171 L N 0.362 121.515 121.223 -0.117 0.000 2.610 171 L HA 0.107 4.447 4.340 0.000 0.000 0.232 171 L C 2.155 178.914 176.870 -0.185 0.000 1.149 171 L CA 0.551 55.299 54.840 -0.153 0.000 0.872 171 L CB -0.465 41.486 42.059 -0.180 0.000 0.992 171 L HN 0.436 nan 8.230 nan 0.000 0.447 172 L N -0.534 120.603 121.223 -0.144 0.000 2.567 172 L HA 0.109 4.449 4.340 0.000 0.000 0.225 172 L C 2.111 178.965 176.870 -0.025 0.000 1.119 172 L CA 0.243 54.998 54.840 -0.141 0.000 0.871 172 L CB -0.258 41.721 42.059 -0.134 0.000 1.036 172 L HN 0.240 nan 8.230 nan 0.000 0.459 173 G N -1.477 107.355 108.800 0.053 0.000 3.124 173 G HA2 0.094 4.054 3.960 0.000 0.000 0.212 173 G HA3 0.094 4.054 3.960 0.000 0.000 0.212 173 G C 0.329 175.454 174.900 0.374 0.000 1.181 173 G CA 0.517 45.766 45.100 0.248 0.000 0.803 173 G HN 0.435 nan 8.290 nan 0.000 0.529 174 C N -2.876 116.503 119.300 0.132 0.000 3.788 174 C HA 0.538 4.999 4.460 0.000 0.000 0.259 174 C C 2.646 177.602 174.990 -0.057 0.000 5.211 174 C CA 1.372 60.498 59.018 0.181 0.000 1.439 174 C CB -0.112 27.734 27.740 0.178 0.000 5.490 174 C HN 0.458 nan 8.230 nan 0.000 0.446 175 G N 1.888 110.653 108.800 -0.058 0.000 2.783 175 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 175 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 175 G C 1.286 176.034 174.900 -0.252 0.000 1.191 175 G CA 2.124 47.140 45.100 -0.139 0.000 0.774 175 G HN 0.826 nan 8.290 nan 0.000 0.632 176 I N 0.442 120.771 120.570 -0.401 0.000 2.069 176 I HA -0.249 3.921 4.170 0.000 0.000 0.237 176 I C 3.134 179.120 176.117 -0.218 0.000 1.053 176 I CA 1.743 62.771 61.300 -0.454 0.000 1.311 176 I CB -0.653 37.027 38.000 -0.534 0.000 1.030 176 I HN 0.204 nan 8.210 nan 0.000 0.398 177 S N 0.433 115.977 115.700 -0.260 0.000 2.377 177 S HA -0.256 4.214 4.470 0.000 0.000 0.224 177 S C 2.005 176.626 174.600 0.035 0.000 1.042 177 S CA 2.339 60.417 58.200 -0.204 0.000 1.086 177 S CB -0.765 62.035 63.200 -0.668 0.000 0.995 177 S HN 0.512 nan 8.310 nan 0.000 0.428 178 T N 1.583 116.017 114.554 -0.200 0.000 2.594 178 T HA -0.213 4.137 4.350 0.000 0.000 0.266 178 T C 1.960 176.683 174.700 0.039 0.000 1.070 178 T CA 1.693 63.761 62.100 -0.053 0.000 1.166 178 T CB -1.214 67.635 68.868 -0.030 0.000 0.862 178 T HN 0.589 nan 8.240 nan 0.000 0.436 179 G N -0.476 108.331 108.800 0.012 0.000 2.422 179 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 179 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 179 G C 1.385 176.326 174.900 0.069 0.000 1.140 179 G CA 0.634 45.738 45.100 0.006 0.000 0.775 179 G HN 0.504 nan 8.290 nan 0.000 0.545 180 Y N 2.009 122.330 120.300 0.035 0.000 2.133 180 Y HA -0.012 4.538 4.550 0.000 0.000 0.287 180 Y C 2.763 178.789 175.900 0.209 0.000 1.134 180 Y CA 1.371 59.549 58.100 0.130 0.000 1.133 180 Y CB -0.784 37.783 38.460 0.179 0.000 0.987 180 Y HN 0.107 nan 8.280 nan 0.000 0.502 181 G N -0.280 108.682 108.800 0.271 0.000 2.432 181 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 181 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 181 G C 1.854 176.602 174.900 -0.252 0.000 1.135 181 G CA 1.021 45.941 45.100 -0.300 0.000 0.767 181 G HN 0.618 nan 8.290 nan 0.000 0.550 182 A N 0.836 123.609 122.820 -0.078 0.000 1.978 182 A HA 0.229 4.549 4.320 0.000 0.000 0.220 182 A C 2.672 180.316 177.584 0.101 0.000 1.170 182 A CA 2.383 54.441 52.037 0.034 0.000 0.636 182 A CB -0.459 18.584 19.000 0.072 0.000 0.810 182 A HN 0.757 nan 8.150 nan 0.000 0.448 183 A N -1.575 121.178 122.820 -0.111 0.000 1.956 183 A HA 0.319 4.639 4.320 0.000 0.000 0.212 183 A C 2.120 179.646 177.584 -0.096 0.000 1.188 183 A CA 1.133 53.103 52.037 -0.111 0.000 0.675 183 A CB -0.353 18.465 19.000 -0.303 0.000 0.845 183 A HN 0.280 nan 8.150 nan 0.000 0.455 184 V N 0.524 120.311 119.914 -0.212 0.000 2.379 184 V HA -0.152 3.969 4.120 0.000 0.000 0.243 184 V C 2.020 177.964 176.094 -0.250 0.000 1.035 184 V CA 2.103 64.251 62.300 -0.254 0.000 1.035 184 V CB -0.725 30.851 31.823 -0.411 0.000 0.673 184 V HN 0.616 nan 8.190 nan 0.000 0.457 185 N N -0.755 117.724 118.700 -0.368 0.000 2.272 185 N HA -0.081 4.660 4.740 0.000 0.000 0.195 185 N C 1.752 177.158 175.510 -0.174 0.000 1.048 185 N CA 1.394 54.230 53.050 -0.356 0.000 0.912 185 N CB -0.337 37.773 38.487 -0.628 0.000 1.096 185 N HN 0.237 nan 8.380 nan 0.000 0.471 186 T N 1.250 115.723 114.554 -0.135 0.000 2.505 186 T HA -0.248 4.102 4.350 0.000 0.000 0.259 186 T C 1.960 176.691 174.700 0.053 0.000 1.158 186 T CA 1.858 63.946 62.100 -0.020 0.000 1.190 186 T CB -0.669 68.218 68.868 0.031 0.000 0.864 186 T HN 0.374 nan 8.240 nan 0.000 0.413 187 A N 0.492 123.389 122.820 0.128 0.000 2.067 187 A HA 0.020 4.341 4.320 0.000 0.000 0.219 187 A C 1.239 178.903 177.584 0.132 0.000 1.158 187 A CA 1.410 53.572 52.037 0.209 0.000 0.661 187 A CB -0.601 18.570 19.000 0.285 0.000 0.801 187 A HN 0.638 nan 8.150 nan 0.000 0.452 188 K N -1.505 118.903 120.400 0.013 0.000 3.078 188 K HA -0.192 4.128 4.320 0.000 0.000 0.261 188 K C -0.035 176.521 176.600 -0.073 0.000 0.947 188 K CA 0.460 56.730 56.287 -0.028 0.000 0.702 188 K CB -1.825 30.677 32.500 0.004 0.000 1.318 188 K HN 0.633 nan 8.250 nan 0.000 0.473 189 L N 0.996 122.073 121.223 -0.243 0.000 2.640 189 L HA -0.116 4.225 4.340 0.000 0.000 0.300 189 L C 0.023 176.774 176.870 -0.199 0.000 1.259 189 L CA 1.162 55.707 54.840 -0.492 0.000 0.879 189 L CB 0.464 42.265 42.059 -0.429 0.000 1.125 189 L HN 0.147 nan 8.230 nan 0.000 0.507 190 E N 5.395 125.514 120.200 -0.135 0.000 2.183 190 E HA 0.431 4.781 4.350 0.000 0.000 0.271 190 E C -2.391 174.199 176.600 -0.018 0.000 0.919 190 E CA -2.058 54.325 56.400 -0.028 0.000 0.781 190 E CB 0.864 30.580 29.700 0.027 0.000 1.140 190 E HN 0.517 nan 8.360 nan 0.000 0.402 191 P HA -0.065 nan 4.420 nan 0.000 0.260 191 P C 0.578 177.879 177.300 0.002 0.000 1.172 191 P CA 1.322 64.421 63.100 -0.003 0.000 0.760 191 P CB 0.372 32.071 31.700 -0.003 0.000 0.773 192 G N 1.927 110.734 108.800 0.011 0.000 2.176 192 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 192 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 192 G C 0.245 175.166 174.900 0.036 0.000 0.986 192 G CA 0.131 45.240 45.100 0.016 0.000 0.643 192 G HN 0.728 nan 8.290 nan 0.000 0.522 193 S N -0.156 115.578 115.700 0.057 0.000 2.584 193 S HA 0.723 5.193 4.470 0.000 0.000 0.273 193 S C 0.439 175.121 174.600 0.137 0.000 1.311 193 S CA -0.398 57.873 58.200 0.118 0.000 1.034 193 S CB 2.617 65.934 63.200 0.195 0.000 0.939 193 S HN 0.923 nan 8.310 nan 0.000 0.513 194 V N 1.755 121.770 119.914 0.168 0.000 2.775 194 V HA 0.350 4.470 4.120 0.000 0.000 0.299 194 V C 0.332 176.555 176.094 0.215 0.000 1.062 194 V CA -0.337 62.058 62.300 0.158 0.000 1.063 194 V CB 0.346 32.259 31.823 0.151 0.000 0.994 194 V HN 1.170 nan 8.190 nan 0.000 0.483 195 C N 2.504 121.917 119.300 0.187 0.000 3.236 195 C HA 0.950 5.410 4.460 0.000 0.000 0.312 195 C C -0.024 175.082 174.990 0.193 0.000 1.374 195 C CA -0.861 58.310 59.018 0.255 0.000 1.455 195 C CB 1.617 29.540 27.740 0.305 0.000 1.834 195 C HN 1.050 nan 8.230 nan 0.000 0.460 196 A N 0.627 123.599 122.820 0.254 0.000 2.459 196 A HA 0.766 5.087 4.320 0.000 0.000 0.296 196 A C -1.617 176.109 177.584 0.237 0.000 1.039 196 A CA -0.256 51.861 52.037 0.132 0.000 0.698 196 A CB 1.097 20.155 19.000 0.097 0.000 1.261 196 A HN 0.781 nan 8.150 nan 0.000 0.405 197 V N 2.737 122.679 119.914 0.046 0.000 2.350 197 V HA 0.421 4.541 4.120 0.000 0.000 0.285 197 V C -1.208 174.864 176.094 -0.036 0.000 1.014 197 V CA -0.229 62.154 62.300 0.138 0.000 0.831 197 V CB 0.794 32.657 31.823 0.068 0.000 1.000 197 V HN 0.691 nan 8.190 nan 0.000 0.433 198 F N 3.230 123.261 119.950 0.136 0.000 2.375 198 F HA 0.698 5.226 4.527 0.000 0.000 0.362 198 F C 0.952 176.814 175.800 0.104 0.000 1.129 198 F CA -0.255 57.813 58.000 0.113 0.000 1.154 198 F CB 1.232 40.298 39.000 0.109 0.000 1.205 198 F HN 0.721 nan 8.300 nan 0.000 0.513 199 G N 3.992 112.906 108.800 0.190 0.000 3.448 199 G HA2 -0.109 3.851 3.960 0.000 0.000 0.685 199 G HA3 -0.109 3.851 3.960 0.000 0.000 0.685 199 G C -0.733 174.232 174.900 0.110 0.000 1.151 199 G CA -1.110 44.081 45.100 0.152 0.000 1.023 199 G HN 0.643 nan 8.290 nan 0.000 0.499 200 L N 2.708 123.998 121.223 0.111 0.000 3.073 200 L HA 0.435 4.775 4.340 0.000 0.000 0.242 200 L C 1.613 178.538 176.870 0.092 0.000 1.317 200 L CA 0.172 55.068 54.840 0.094 0.000 1.081 200 L CB 0.005 42.143 42.059 0.132 0.000 1.456 200 L HN 0.709 nan 8.230 nan 0.000 0.525 201 G N -0.571 108.278 108.800 0.082 0.000 2.630 201 G HA2 0.356 4.316 3.960 0.000 0.000 0.223 201 G HA3 0.356 4.316 3.960 0.000 0.000 0.223 201 G C 1.004 175.957 174.900 0.088 0.000 1.434 201 G CA 0.306 45.458 45.100 0.087 0.000 1.057 201 G HN 0.245 nan 8.290 nan 0.000 0.570 202 G N -0.892 107.965 108.800 0.094 0.000 2.552 202 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 202 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 202 G C 1.769 176.671 174.900 0.003 0.000 1.240 202 G CA 1.788 46.943 45.100 0.091 0.000 0.796 202 G HN 0.460 nan 8.290 nan 0.000 0.568 203 V N 1.905 121.804 119.914 -0.025 0.000 2.278 203 V HA -0.184 3.937 4.120 0.000 0.000 0.251 203 V C 3.190 179.271 176.094 -0.021 0.000 1.062 203 V CA 2.277 64.555 62.300 -0.038 0.000 1.038 203 V CB -1.364 30.462 31.823 0.005 0.000 0.646 203 V HN 0.488 nan 8.190 nan 0.000 0.447 204 G N -0.206 108.601 108.800 0.011 0.000 2.476 204 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 204 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 204 G C 1.572 176.441 174.900 -0.051 0.000 1.164 204 G CA 1.260 46.361 45.100 0.003 0.000 0.768 204 G HN 0.492 nan 8.290 nan 0.000 0.560 205 L N 0.603 121.789 121.223 -0.062 0.000 2.083 205 L HA -0.071 4.270 4.340 0.000 0.000 0.209 205 L C 3.363 180.120 176.870 -0.189 0.000 1.083 205 L CA 0.972 55.664 54.840 -0.246 0.000 0.752 205 L CB -0.383 41.432 42.059 -0.407 0.000 0.899 205 L HN 0.320 nan 8.230 nan 0.000 0.433 206 A N -0.635 122.180 122.820 -0.008 0.000 2.015 206 A HA -0.086 4.234 4.320 0.000 0.000 0.219 206 A C 2.313 179.907 177.584 0.017 0.000 1.163 206 A CA 1.258 53.317 52.037 0.037 0.000 0.646 206 A CB -0.502 18.453 19.000 -0.074 0.000 0.806 206 A HN 0.205 nan 8.150 nan 0.000 0.448 207 V N 0.110 119.973 119.914 -0.085 0.000 2.407 207 V HA -0.195 3.925 4.120 0.000 0.000 0.245 207 V C 2.367 178.354 176.094 -0.178 0.000 1.041 207 V CA 1.663 63.831 62.300 -0.221 0.000 1.040 207 V CB -0.537 31.047 31.823 -0.398 0.000 0.671 207 V HN 0.570 nan 8.190 nan 0.000 0.455 208 I N -0.519 119.983 120.570 -0.115 0.000 2.264 208 I HA -0.356 3.815 4.170 0.000 0.000 0.248 208 I C 2.469 178.605 176.117 0.032 0.000 1.111 208 I CA 2.058 63.330 61.300 -0.046 0.000 1.382 208 I CB -0.260 37.725 38.000 -0.025 0.000 1.060 208 I HN 0.365 nan 8.210 nan 0.000 0.418 209 M N 0.634 120.272 119.600 0.064 0.000 2.067 209 M HA -0.137 4.343 4.480 0.000 0.000 0.260 209 M C 2.280 178.692 176.300 0.186 0.000 1.069 209 M CA 2.346 57.747 55.300 0.169 0.000 1.117 209 M CB -0.556 32.162 32.600 0.196 0.000 1.334 209 M HN 0.245 nan 8.290 nan 0.000 0.407 210 G N -0.142 108.790 108.800 0.220 0.000 2.476 210 G HA2 -0.276 3.685 3.960 0.000 0.000 0.218 210 G HA3 -0.276 3.685 3.960 0.000 0.000 0.218 210 G C 1.411 176.356 174.900 0.074 0.000 1.164 210 G CA 1.290 46.535 45.100 0.242 0.000 0.768 210 G HN 0.613 nan 8.290 nan 0.000 0.560 211 C N 0.250 119.540 119.300 -0.017 0.000 2.413 211 C HA 0.028 4.488 4.460 0.000 0.000 0.277 211 C C 2.867 177.874 174.990 0.029 0.000 1.265 211 C CA 0.809 59.816 59.018 -0.019 0.000 1.752 211 C CB -0.503 27.222 27.740 -0.025 0.000 1.998 211 C HN 0.300 nan 8.230 nan 0.000 0.489 212 K N 1.056 121.492 120.400 0.060 0.000 1.984 212 K HA -0.100 4.220 4.320 0.000 0.000 0.209 212 K C 2.259 178.906 176.600 0.078 0.000 1.046 212 K CA 1.639 57.967 56.287 0.068 0.000 0.934 212 K CB -1.244 31.305 32.500 0.082 0.000 0.717 212 K HN 0.508 nan 8.250 nan 0.000 0.438 213 V N 0.259 120.245 119.914 0.121 0.000 2.568 213 V HA -0.132 3.988 4.120 0.000 0.000 0.253 213 V C 2.083 178.235 176.094 0.096 0.000 1.072 213 V CA 2.156 64.536 62.300 0.133 0.000 1.084 213 V CB -0.692 31.270 31.823 0.232 0.000 0.676 213 V HN 0.216 nan 8.190 nan 0.000 0.469 214 A N 0.204 123.066 122.820 0.070 0.000 2.066 214 A HA 0.358 4.679 4.320 0.000 0.000 0.218 214 A C 2.109 179.701 177.584 0.014 0.000 1.157 214 A CA 1.322 53.372 52.037 0.021 0.000 0.670 214 A CB -0.932 18.055 19.000 -0.021 0.000 0.804 214 A HN 1.983 nan 8.150 nan 0.000 0.453 215 G N -1.914 106.901 108.800 0.025 0.000 2.164 215 G HA2 0.195 4.155 3.960 0.000 0.000 0.212 215 G HA3 0.195 4.155 3.960 0.000 0.000 0.212 215 G C 0.479 175.388 174.900 0.016 0.000 1.031 215 G CA 0.389 45.501 45.100 0.021 0.000 0.730 215 G HN 1.420 nan 8.290 nan 0.000 0.501 216 A N -0.495 122.336 122.820 0.019 0.000 2.250 216 A HA 0.722 5.042 4.320 0.000 0.000 0.284 216 A C 1.583 179.187 177.584 0.033 0.000 1.269 216 A CA 1.450 53.503 52.037 0.027 0.000 0.834 216 A CB 0.261 19.284 19.000 0.038 0.000 1.146 216 A HN 1.197 nan 8.150 nan 0.000 0.509 217 S N -1.864 113.862 115.700 0.043 0.000 2.820 217 S HA 0.302 4.772 4.470 0.000 0.000 0.265 217 S C 0.175 174.799 174.600 0.040 0.000 1.043 217 S CA 0.119 58.342 58.200 0.038 0.000 1.245 217 S CB 0.058 63.279 63.200 0.036 0.000 1.187 217 S HN 0.718 nan 8.310 nan 0.000 0.673 218 R N 1.532 122.061 120.500 0.048 0.000 2.648 218 R HA 0.199 4.539 4.340 0.000 0.000 0.214 218 R C -2.009 174.321 176.300 0.049 0.000 1.269 218 R CA -0.072 56.053 56.100 0.043 0.000 0.808 218 R CB -0.464 29.863 30.300 0.046 0.000 1.444 218 R HN 0.177 nan 8.270 nan 0.000 0.350 219 I N 4.763 125.356 120.570 0.037 0.000 2.371 219 I HA 0.328 4.499 4.170 0.000 0.000 0.290 219 I C 0.334 176.449 176.117 -0.002 0.000 1.028 219 I CA -0.466 60.856 61.300 0.037 0.000 1.345 219 I CB 1.334 39.352 38.000 0.030 0.000 1.407 219 I HN 0.373 nan 8.210 nan 0.000 0.501 220 I N 5.717 126.277 120.570 -0.016 0.000 2.382 220 I HA 0.363 4.533 4.170 0.000 0.000 0.285 220 I C 0.688 176.717 176.117 -0.146 0.000 1.007 220 I CA -0.394 60.857 61.300 -0.083 0.000 1.142 220 I CB 1.467 39.420 38.000 -0.077 0.000 1.289 220 I HN 0.627 nan 8.210 nan 0.000 0.453 221 G N 5.484 114.169 108.800 -0.192 0.000 2.476 221 G HA2 0.603 4.563 3.960 0.000 0.000 0.269 221 G HA3 0.603 4.563 3.960 0.000 0.000 0.269 221 G C -0.580 174.141 174.900 -0.298 0.000 1.195 221 G CA -0.270 44.697 45.100 -0.223 0.000 0.843 221 G HN 0.427 nan 8.290 nan 0.000 0.545 222 V N 0.340 120.112 119.914 -0.237 0.000 2.668 222 V HA 0.677 4.797 4.120 0.000 0.000 0.304 222 V C -1.148 174.985 176.094 0.064 0.000 1.071 222 V CA -1.029 61.175 62.300 -0.161 0.000 0.894 222 V CB 1.862 33.420 31.823 -0.443 0.000 1.008 222 V HN 0.766 nan 8.190 nan 0.000 0.425 223 D N 1.647 122.212 120.400 0.274 0.000 2.623 223 D HA 0.466 5.106 4.640 0.000 0.000 0.241 223 D C 0.597 177.047 176.300 0.250 0.000 1.241 223 D CA -0.400 53.779 54.000 0.297 0.000 0.788 223 D CB 2.733 43.763 40.800 0.382 0.000 1.413 223 D HN 0.561 nan 8.370 nan 0.000 0.429 224 I N -0.185 120.469 120.570 0.140 0.000 2.339 224 I HA 0.119 4.289 4.170 0.000 0.000 0.245 224 I C 0.939 177.041 176.117 -0.025 0.000 1.096 224 I CA 0.183 61.525 61.300 0.071 0.000 1.408 224 I CB -0.252 37.788 38.000 0.067 0.000 1.092 224 I HN 0.086 nan 8.210 nan 0.000 0.423 225 N N 3.374 122.058 118.700 -0.028 0.000 2.405 225 N HA -0.035 4.705 4.740 0.000 0.000 0.260 225 N C 1.009 176.358 175.510 -0.268 0.000 1.152 225 N CA 0.105 53.098 53.050 -0.095 0.000 0.948 225 N CB 0.787 39.260 38.487 -0.022 0.000 1.111 225 N HN 0.405 nan 8.380 nan 0.000 0.485 226 K N 2.999 123.134 120.400 -0.443 0.000 2.209 226 K HA -0.165 4.155 4.320 0.000 0.000 0.204 226 K C 0.027 176.313 176.600 -0.523 0.000 1.048 226 K CA 1.284 57.057 56.287 -0.856 0.000 0.940 226 K CB 0.073 32.228 32.500 -0.574 0.000 0.729 226 K HN 0.372 nan 8.250 nan 0.000 0.451 227 D N 1.300 121.569 120.400 -0.217 0.000 2.265 227 D HA -0.100 4.540 4.640 0.000 0.000 0.208 227 D C 1.473 177.788 176.300 0.025 0.000 0.977 227 D CA 0.830 54.790 54.000 -0.067 0.000 0.871 227 D CB 0.110 40.896 40.800 -0.024 0.000 0.925 227 D HN 0.251 nan 8.370 nan 0.000 0.485 228 K N -0.068 120.366 120.400 0.057 0.000 2.365 228 K HA -0.034 4.286 4.320 0.000 0.000 0.199 228 K C 1.742 178.548 176.600 0.343 0.000 1.045 228 K CA 0.136 56.538 56.287 0.191 0.000 0.962 228 K CB -0.251 32.373 32.500 0.206 0.000 0.759 228 K HN 0.200 nan 8.250 nan 0.000 0.469 229 F N 1.599 121.569 119.950 0.033 0.000 2.161 229 F HA -0.140 4.387 4.527 0.000 0.000 0.300 229 F C 2.478 178.297 175.800 0.033 0.000 1.089 229 F CA 0.585 58.603 58.000 0.030 0.000 1.282 229 F CB -1.282 37.730 39.000 0.021 0.000 1.010 229 F HN 0.007 nan 8.300 nan 0.000 0.485 230 A N -0.136 122.821 122.820 0.228 0.000 1.877 230 A HA -0.208 4.112 4.320 0.000 0.000 0.216 230 A C 2.434 180.077 177.584 0.098 0.000 1.186 230 A CA 1.732 53.844 52.037 0.126 0.000 0.620 230 A CB -0.783 18.267 19.000 0.085 0.000 0.822 230 A HN 0.296 nan 8.150 nan 0.000 0.443 231 R N -0.604 119.967 120.500 0.120 0.000 2.115 231 R HA -0.024 4.316 4.340 0.000 0.000 0.230 231 R C 2.305 178.741 176.300 0.228 0.000 1.111 231 R CA 1.149 57.336 56.100 0.145 0.000 0.976 231 R CB -0.354 30.050 30.300 0.173 0.000 0.870 231 R HN 0.473 nan 8.270 nan 0.000 0.445 232 A N 1.396 124.318 122.820 0.170 0.000 1.851 232 A HA -0.217 4.104 4.320 0.000 0.000 0.216 232 A C 1.964 179.609 177.584 0.102 0.000 1.195 232 A CA 1.747 53.856 52.037 0.121 0.000 0.622 232 A CB -0.431 18.590 19.000 0.036 0.000 0.831 232 A HN 0.301 nan 8.150 nan 0.000 0.444 233 K N -0.667 119.763 120.400 0.050 0.000 2.152 233 K HA -0.181 4.139 4.320 0.000 0.000 0.206 233 K C 2.131 178.747 176.600 0.026 0.000 1.048 233 K CA 1.460 57.759 56.287 0.021 0.000 0.933 233 K CB -0.102 32.403 32.500 0.009 0.000 0.721 233 K HN 0.722 nan 8.250 nan 0.000 0.447 234 E N 0.085 120.301 120.200 0.026 0.000 2.072 234 E HA -0.163 4.187 4.350 0.000 0.000 0.191 234 E C 1.548 178.092 176.600 -0.093 0.000 0.985 234 E CA 0.970 57.337 56.400 -0.055 0.000 0.801 234 E CB -0.001 29.637 29.700 -0.104 0.000 0.750 234 E HN 0.222 nan 8.360 nan 0.000 0.452 235 F N -0.759 119.153 119.950 -0.064 0.000 2.407 235 F HA 0.069 4.596 4.527 0.001 0.000 0.299 235 F C 1.819 177.594 175.800 -0.040 0.000 1.097 235 F CA 1.422 59.380 58.000 -0.070 0.000 1.422 235 F CB 0.792 39.742 39.000 -0.083 0.000 1.067 235 F HN 0.299 nan 8.300 nan 0.000 0.539 236 G N -1.473 107.406 108.800 0.132 0.000 3.468 236 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 236 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 236 G C 0.170 175.097 174.900 0.044 0.000 0.968 236 G CA -0.363 44.783 45.100 0.076 0.000 0.851 236 G HN 0.382 nan 8.290 nan 0.000 0.524 237 A N 1.622 124.465 122.820 0.038 0.000 2.545 237 A HA 0.487 4.808 4.320 0.000 0.000 0.253 237 A C 1.763 179.338 177.584 -0.016 0.000 1.074 237 A CA 1.712 53.747 52.037 -0.005 0.000 0.760 237 A CB 0.134 19.110 19.000 -0.040 0.000 1.005 237 A HN 1.331 nan 8.150 nan 0.000 0.506 238 T N -0.089 114.456 114.554 -0.016 0.000 3.023 238 T HA 0.098 4.448 4.350 0.000 0.000 0.266 238 T C 0.428 175.110 174.700 -0.031 0.000 1.093 238 T CA 1.141 63.233 62.100 -0.013 0.000 1.129 238 T CB -0.366 68.501 68.868 -0.001 0.000 0.899 238 T HN 0.849 nan 8.240 nan 0.000 0.491 239 E N -1.201 118.963 120.200 -0.061 0.000 2.430 239 E HA 0.570 4.920 4.350 0.000 0.000 0.279 239 E C -1.872 174.613 176.600 -0.192 0.000 1.003 239 E CA -1.211 55.135 56.400 -0.091 0.000 0.801 239 E CB 1.318 30.986 29.700 -0.052 0.000 1.313 239 E HN 0.098 nan 8.360 nan 0.000 0.459 240 C N 1.320 120.443 119.300 -0.295 0.000 2.609 240 C HA 0.712 5.173 4.460 0.000 0.000 0.313 240 C C -0.431 174.261 174.990 -0.496 0.000 1.175 240 C CA -0.414 58.209 59.018 -0.658 0.000 1.434 240 C CB 0.468 27.425 27.740 -1.304 0.000 2.005 240 C HN 0.714 nan 8.230 nan 0.000 0.471 241 I N 1.045 121.424 120.570 -0.318 0.000 3.042 241 I HA 0.699 4.870 4.170 0.000 0.000 0.310 241 I C -0.933 175.401 176.117 0.363 0.000 1.117 241 I CA -0.482 60.894 61.300 0.126 0.000 1.003 241 I CB 1.917 40.065 38.000 0.246 0.000 1.228 241 I HN 0.462 nan 8.210 nan 0.000 0.443 242 N N 2.991 121.946 118.700 0.424 0.000 2.399 242 N HA 0.486 5.226 4.740 0.000 0.000 0.280 242 N C -2.312 173.379 175.510 0.301 0.000 1.008 242 N CA -2.400 50.860 53.050 0.349 0.000 0.894 242 N CB 2.374 40.964 38.487 0.171 0.000 1.273 242 N HN 0.312 nan 8.380 nan 0.000 0.486 243 P HA -0.185 nan 4.420 nan 0.000 0.215 243 P C 0.813 178.271 177.300 0.263 0.000 1.163 243 P CA 1.749 65.031 63.100 0.304 0.000 0.894 243 P CB 0.289 32.122 31.700 0.222 0.000 0.791 244 Q N -1.037 118.847 119.800 0.140 0.000 2.376 244 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 244 Q C 1.211 177.208 176.000 -0.005 0.000 0.986 244 Q CA 1.156 57.000 55.803 0.068 0.000 0.886 244 Q CB -0.708 28.048 28.738 0.030 0.000 0.927 244 Q HN 0.336 nan 8.270 nan 0.000 0.457 245 D N -0.757 119.573 120.400 -0.117 0.000 2.363 245 D HA 0.023 4.664 4.640 0.000 0.000 0.220 245 D C -0.531 175.414 176.300 -0.592 0.000 0.994 245 D CA 0.542 54.278 54.000 -0.441 0.000 0.890 245 D CB 0.261 40.600 40.800 -0.769 0.000 0.906 245 D HN 0.022 nan 8.370 nan 0.000 0.530 246 F N -1.705 118.272 119.950 0.044 0.000 2.664 246 F HA 0.287 4.814 4.527 0.000 0.000 0.329 246 F C 1.535 177.355 175.800 0.033 0.000 1.090 246 F CA -0.967 57.056 58.000 0.037 0.000 0.978 246 F CB 1.047 40.070 39.000 0.039 0.000 1.378 246 F HN -0.338 nan 8.300 nan 0.000 0.495 247 S N -1.367 114.484 115.700 0.252 0.000 2.483 247 S HA 0.231 4.701 4.470 0.000 0.000 0.221 247 S C 0.410 175.076 174.600 0.109 0.000 1.030 247 S CA -0.177 58.106 58.200 0.139 0.000 0.925 247 S CB -0.203 63.057 63.200 0.100 0.000 0.795 247 S HN 0.473 nan 8.310 nan 0.000 0.511 248 K N 2.249 122.711 120.400 0.102 0.000 2.138 248 K HA 0.385 4.706 4.320 0.000 0.000 0.251 248 K C -2.798 173.824 176.600 0.036 0.000 1.015 248 K CA -1.920 54.389 56.287 0.036 0.000 0.917 248 K CB -0.058 32.429 32.500 -0.021 0.000 1.021 248 K HN 0.103 nan 8.250 nan 0.000 0.485 249 P HA 0.002 nan 4.420 nan 0.000 0.271 249 P C 0.506 177.812 177.300 0.009 0.000 1.218 249 P CA -0.223 62.892 63.100 0.026 0.000 0.780 249 P CB 0.458 32.164 31.700 0.010 0.000 0.901 250 I N 2.534 123.137 120.570 0.055 0.000 2.248 250 I HA -0.329 3.841 4.170 0.000 0.000 0.248 250 I C 1.763 177.903 176.117 0.038 0.000 1.107 250 I CA 1.968 63.307 61.300 0.064 0.000 1.373 250 I CB -0.628 37.486 38.000 0.191 0.000 1.055 250 I HN 0.372 nan 8.210 nan 0.000 0.418 251 Q N 0.208 120.031 119.800 0.038 0.000 2.084 251 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 251 Q C 2.109 178.087 176.000 -0.036 0.000 0.978 251 Q CA 2.046 57.855 55.803 0.010 0.000 0.844 251 Q CB -0.516 28.203 28.738 -0.033 0.000 0.898 251 Q HN 0.574 nan 8.270 nan 0.000 0.426 252 E N 0.188 120.357 120.200 -0.052 0.000 2.153 252 E HA -0.147 4.204 4.350 0.000 0.000 0.194 252 E C 1.997 178.529 176.600 -0.113 0.000 0.988 252 E CA 1.304 57.660 56.400 -0.072 0.000 0.811 252 E CB -0.032 29.633 29.700 -0.058 0.000 0.746 252 E HN 0.190 nan 8.360 nan 0.000 0.466 253 V N 1.359 121.171 119.914 -0.170 0.000 2.283 253 V HA -0.235 3.885 4.120 0.000 0.000 0.243 253 V C 2.367 178.346 176.094 -0.191 0.000 1.039 253 V CA 1.328 63.450 62.300 -0.296 0.000 1.016 253 V CB -0.474 30.989 31.823 -0.600 0.000 0.650 253 V HN 0.192 nan 8.190 nan 0.000 0.449 254 L N -0.615 120.538 121.223 -0.117 0.000 2.043 254 L HA -0.234 4.106 4.340 0.000 0.000 0.212 254 L C 2.338 179.181 176.870 -0.044 0.000 1.075 254 L CA 1.774 56.582 54.840 -0.054 0.000 0.752 254 L CB -0.502 41.571 42.059 0.025 0.000 0.891 254 L HN 0.250 nan 8.230 nan 0.000 0.432 255 I N -0.469 120.067 120.570 -0.056 0.000 2.127 255 I HA -0.335 3.835 4.170 0.000 0.000 0.241 255 I C 2.487 178.572 176.117 -0.053 0.000 1.075 255 I CA 1.576 62.838 61.300 -0.064 0.000 1.334 255 I CB -0.239 37.709 38.000 -0.087 0.000 1.040 255 I HN 0.298 nan 8.210 nan 0.000 0.405 256 E N 0.129 120.292 120.200 -0.062 0.000 2.160 256 E HA -0.267 4.083 4.350 0.000 0.000 0.195 256 E C 2.210 178.791 176.600 -0.031 0.000 0.991 256 E CA 1.327 57.698 56.400 -0.048 0.000 0.810 256 E CB -0.184 29.480 29.700 -0.060 0.000 0.742 256 E HN 0.536 nan 8.360 nan 0.000 0.466 257 M N 0.181 119.758 119.600 -0.038 0.000 2.374 257 M HA -0.074 4.406 4.480 0.000 0.000 0.264 257 M C 1.632 177.938 176.300 0.009 0.000 1.067 257 M CA 1.322 56.612 55.300 -0.016 0.000 1.103 257 M CB 0.030 32.614 32.600 -0.026 0.000 1.402 257 M HN 0.138 nan 8.290 nan 0.000 0.444 258 T N -5.389 109.175 114.554 0.016 0.000 3.091 258 T HA 0.154 4.505 4.350 0.000 0.000 0.277 258 T C 0.014 174.754 174.700 0.065 0.000 0.996 258 T CA -0.407 61.723 62.100 0.051 0.000 0.897 258 T CB 0.057 68.968 68.868 0.073 0.000 1.109 258 T HN 0.149 nan 8.240 nan 0.000 0.534 259 D N 1.221 121.639 120.400 0.031 0.000 2.803 259 D HA -0.042 4.598 4.640 0.000 0.000 0.233 259 D C 1.109 177.430 176.300 0.034 0.000 1.182 259 D CA 1.985 56.001 54.000 0.027 0.000 0.726 259 D CB -1.304 39.523 40.800 0.045 0.000 0.987 259 D HN 0.859 nan 8.370 nan 0.000 0.412 260 G N -1.087 107.682 108.800 -0.051 0.000 3.826 260 G HA2 0.448 4.409 3.960 0.000 0.000 0.194 260 G HA3 0.448 4.409 3.960 0.000 0.000 0.194 260 G C 0.603 175.341 174.900 -0.270 0.000 2.087 260 G CA 0.415 45.371 45.100 -0.240 0.000 1.230 260 G HN 1.428 nan 8.290 nan 0.000 0.393 261 G N -1.286 107.495 108.800 -0.032 0.000 2.336 261 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 261 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 261 G C -0.449 174.513 174.900 0.103 0.000 1.375 261 G CA 0.446 45.527 45.100 -0.030 0.000 0.885 261 G HN 1.765 nan 8.290 nan 0.000 0.599 262 V N -1.149 118.810 119.914 0.074 0.000 3.003 262 V HA 0.536 4.656 4.120 0.000 0.000 0.305 262 V C 0.835 177.010 176.094 0.135 0.000 1.078 262 V CA 0.416 62.792 62.300 0.126 0.000 1.083 262 V CB 1.452 33.354 31.823 0.131 0.000 1.039 262 V HN 0.593 nan 8.190 nan 0.000 0.481 263 D N 0.353 120.884 120.400 0.218 0.000 2.120 263 D HA 0.106 4.746 4.640 0.000 0.000 0.202 263 D C 0.087 176.379 176.300 -0.013 0.000 0.972 263 D CA 1.751 55.891 54.000 0.233 0.000 0.837 263 D CB -0.117 40.911 40.800 0.379 0.000 0.989 263 D HN 0.703 nan 8.370 nan 0.000 0.469 264 Y N -0.914 119.425 120.300 0.066 0.000 2.630 264 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 264 Y C -0.073 175.769 175.900 -0.097 0.000 1.051 264 Y CA -1.255 56.796 58.100 -0.081 0.000 1.121 264 Y CB 2.222 40.630 38.460 -0.087 0.000 1.299 264 Y HN -0.302 nan 8.280 nan 0.000 0.498 265 S N 1.210 116.798 115.700 -0.187 0.000 2.584 265 S HA 0.688 5.159 4.470 0.000 0.000 0.280 265 S C -2.142 172.339 174.600 -0.199 0.000 1.162 265 S CA -0.613 57.589 58.200 0.004 0.000 0.951 265 S CB -0.028 63.218 63.200 0.077 0.000 1.108 265 S HN 0.383 nan 8.310 nan 0.000 0.464 266 F N 2.486 122.599 119.950 0.273 0.000 2.482 266 F HA 0.589 5.116 4.527 0.000 0.000 0.331 266 F C 0.389 176.347 175.800 0.263 0.000 1.115 266 F CA -0.764 57.366 58.000 0.218 0.000 0.955 266 F CB 1.631 40.732 39.000 0.168 0.000 1.136 266 F HN 0.522 nan 8.300 nan 0.000 0.452 267 E N 2.103 122.497 120.200 0.324 0.000 2.092 267 E HA 0.318 4.668 4.350 0.000 0.000 0.271 267 E C -0.689 176.042 176.600 0.219 0.000 0.919 267 E CA -0.136 56.407 56.400 0.240 0.000 0.760 267 E CB 1.355 31.107 29.700 0.088 0.000 1.106 267 E HN 0.858 nan 8.360 nan 0.000 0.408 268 C N 4.992 124.423 119.300 0.219 0.000 3.104 268 C HA 0.308 4.768 4.460 0.000 0.000 0.284 268 C C 1.902 176.951 174.990 0.097 0.000 1.326 268 C CA -0.341 58.764 59.018 0.145 0.000 1.725 268 C CB -1.035 26.782 27.740 0.129 0.000 2.156 268 C HN 0.696 nan 8.230 nan 0.000 0.638 269 I N 1.379 122.011 120.570 0.103 0.000 2.260 269 I HA 0.216 4.386 4.170 0.000 0.000 0.237 269 I C 1.857 177.974 176.117 0.000 0.000 1.075 269 I CA 1.844 63.176 61.300 0.053 0.000 1.376 269 I CB -0.407 37.641 38.000 0.080 0.000 1.107 269 I HN 0.352 nan 8.210 nan 0.000 0.420 270 G N 2.210 111.022 108.800 0.020 0.000 2.468 270 G HA2 -0.185 3.775 3.960 0.000 0.000 0.143 270 G HA3 -0.185 3.775 3.960 0.000 0.000 0.143 270 G C -0.451 174.454 174.900 0.008 0.000 1.065 270 G CA -0.489 44.611 45.100 -0.001 0.000 0.776 270 G HN 0.378 nan 8.290 nan 0.000 0.486 271 N N 0.748 119.464 118.700 0.027 0.000 2.617 271 N HA 0.301 5.041 4.740 0.000 0.000 0.263 271 N C 1.596 177.126 175.510 0.034 0.000 1.074 271 N CA -0.037 53.033 53.050 0.033 0.000 0.841 271 N CB 1.682 40.197 38.487 0.047 0.000 1.221 271 N HN 0.013 nan 8.380 nan 0.000 0.529 272 V N 3.024 122.956 119.914 0.030 0.000 2.357 272 V HA -0.303 3.817 4.120 0.000 0.000 0.257 272 V C 2.633 178.757 176.094 0.049 0.000 1.082 272 V CA 1.823 64.145 62.300 0.036 0.000 1.078 272 V CB -0.419 31.420 31.823 0.027 0.000 0.663 272 V HN 0.659 nan 8.190 nan 0.000 0.455 273 K N -0.017 120.407 120.400 0.040 0.000 2.148 273 K HA -0.107 4.213 4.320 0.000 0.000 0.204 273 K C 1.903 178.514 176.600 0.019 0.000 1.050 273 K CA 1.515 57.824 56.287 0.037 0.000 0.942 273 K CB -0.085 32.438 32.500 0.039 0.000 0.724 273 K HN 0.457 nan 8.250 nan 0.000 0.446 274 V N 1.308 121.231 119.914 0.015 0.000 2.871 274 V HA -0.139 3.982 4.120 0.000 0.000 0.256 274 V C 2.344 178.358 176.094 -0.133 0.000 1.082 274 V CA 0.971 63.250 62.300 -0.034 0.000 1.105 274 V CB -0.358 31.489 31.823 0.040 0.000 0.713 274 V HN 0.261 nan 8.190 nan 0.000 0.473 275 M N 0.650 120.235 119.600 -0.024 0.000 2.077 275 M HA -0.163 4.317 4.480 0.000 0.000 0.261 275 M C 2.470 178.814 176.300 0.073 0.000 1.070 275 M CA 2.155 57.484 55.300 0.049 0.000 1.125 275 M CB -0.484 32.207 32.600 0.152 0.000 1.339 275 M HN 0.355 nan 8.290 nan 0.000 0.409 276 R N 0.646 121.212 120.500 0.110 0.000 2.148 276 R HA 0.018 4.358 4.340 0.000 0.000 0.227 276 R C 1.969 178.174 176.300 -0.159 0.000 1.103 276 R CA 1.344 57.449 56.100 0.008 0.000 0.983 276 R CB -0.667 29.680 30.300 0.079 0.000 0.874 276 R HN 0.273 nan 8.270 nan 0.000 0.451 277 A N 1.646 124.375 122.820 -0.152 0.000 1.898 277 A HA 0.025 4.345 4.320 0.000 0.000 0.216 277 A C 2.533 179.909 177.584 -0.345 0.000 1.181 277 A CA 1.448 53.372 52.037 -0.189 0.000 0.620 277 A CB -0.748 18.172 19.000 -0.133 0.000 0.819 277 A HN 0.529 nan 8.150 nan 0.000 0.442 278 A N -0.204 122.264 122.820 -0.586 0.000 1.858 278 A HA -0.031 4.289 4.320 0.000 0.000 0.216 278 A C 2.157 179.501 177.584 -0.399 0.000 1.190 278 A CA 1.764 53.325 52.037 -0.794 0.000 0.617 278 A CB -0.827 17.664 19.000 -0.848 0.000 0.827 278 A HN 0.826 nan 8.150 nan 0.000 0.443 279 L N 0.306 121.274 121.223 -0.425 0.000 1.990 279 L HA -0.215 4.125 4.340 0.000 0.000 0.213 279 L C 1.990 178.607 176.870 -0.422 0.000 1.072 279 L CA 2.718 57.226 54.840 -0.554 0.000 0.755 279 L CB -0.847 40.567 42.059 -1.076 0.000 0.889 279 L HN 0.537 nan 8.230 nan 0.000 0.432 280 E N -0.709 119.277 120.200 -0.358 0.000 2.463 280 E HA -0.114 4.237 4.350 0.000 0.000 0.201 280 E C 1.796 178.280 176.600 -0.193 0.000 1.045 280 E CA 0.594 56.838 56.400 -0.259 0.000 0.872 280 E CB -0.203 29.381 29.700 -0.194 0.000 0.797 280 E HN 0.688 nan 8.360 nan 0.000 0.538 281 A N 0.015 122.737 122.820 -0.162 0.000 2.238 281 A HA 0.061 4.381 4.320 0.000 0.000 0.210 281 A C 0.960 178.489 177.584 -0.092 0.000 1.179 281 A CA -0.243 51.750 52.037 -0.074 0.000 0.827 281 A CB 0.116 19.157 19.000 0.068 0.000 0.856 281 A HN 0.204 nan 8.150 nan 0.000 0.488 282 C N 0.486 119.690 119.300 -0.161 0.000 2.649 282 C HA 0.234 4.694 4.460 0.000 0.000 0.377 282 C C 0.837 175.683 174.990 -0.240 0.000 1.321 282 C CA -0.547 58.366 59.018 -0.175 0.000 2.368 282 C CB -0.384 27.212 27.740 -0.239 0.000 2.597 282 C HN 0.596 nan 8.230 nan 0.000 0.678 283 H N 1.826 120.672 119.070 -0.373 0.000 2.683 283 H HA 0.156 4.712 4.556 0.000 0.000 0.339 283 H C 0.190 175.045 175.328 -0.788 0.000 1.081 283 H CA 0.289 55.990 56.048 -0.579 0.000 1.432 283 H CB 0.526 29.866 29.762 -0.703 0.000 1.462 283 H HN 0.625 nan 8.280 nan 0.000 0.557 284 K N 2.114 121.999 120.400 -0.859 0.000 2.485 284 K HA 0.045 4.365 4.320 0.000 0.000 0.277 284 K C 0.928 177.200 176.600 -0.546 0.000 0.990 284 K CA 1.032 56.953 56.287 -0.610 0.000 0.994 284 K CB 0.045 32.213 32.500 -0.554 0.000 0.906 284 K HN 0.908 nan 8.250 nan 0.000 0.488 285 G N 3.610 112.200 108.800 -0.350 0.000 2.267 285 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 285 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 285 G C 0.114 175.049 174.900 0.058 0.000 0.998 285 G CA 0.860 45.883 45.100 -0.129 0.000 0.620 285 G HN 0.957 nan 8.290 nan 0.000 0.529 286 W N -1.157 120.111 121.300 -0.054 0.000 1.090 286 W HA 0.525 5.185 4.660 0.001 0.000 0.168 286 W C 0.846 177.253 176.519 -0.187 0.000 0.705 286 W CA -0.026 57.250 57.345 -0.114 0.000 0.686 286 W CB -0.330 29.060 29.460 -0.117 0.000 0.796 286 W HN 0.790 nan 8.180 nan 0.000 0.443 287 G N 2.304 110.897 108.800 -0.344 0.000 2.414 287 G HA2 0.375 4.335 3.960 0.000 0.000 0.236 287 G HA3 0.375 4.335 3.960 0.000 0.000 0.236 287 G C -0.727 174.009 174.900 -0.273 0.000 1.293 287 G CA 0.545 45.474 45.100 -0.286 0.000 0.869 287 G HN 0.173 nan 8.290 nan 0.000 0.556 288 V N 1.035 120.732 119.914 -0.360 0.000 2.604 288 V HA 0.643 4.763 4.120 0.000 0.000 0.305 288 V C 0.084 176.016 176.094 -0.271 0.000 1.043 288 V CA -0.822 61.288 62.300 -0.317 0.000 0.888 288 V CB 1.924 33.498 31.823 -0.416 0.000 0.995 288 V HN 0.806 nan 8.190 nan 0.000 0.429 289 S N 2.880 118.466 115.700 -0.191 0.000 2.502 289 S HA 0.784 5.255 4.470 0.000 0.000 0.304 289 S C -0.952 173.645 174.600 -0.005 0.000 1.097 289 S CA -0.433 57.670 58.200 -0.162 0.000 1.045 289 S CB 1.530 64.581 63.200 -0.248 0.000 1.019 289 S HN 0.509 nan 8.310 nan 0.000 0.481 290 V N 4.886 124.754 119.914 -0.077 0.000 2.459 290 V HA 0.505 4.625 4.120 0.000 0.000 0.295 290 V C -0.282 175.908 176.094 0.160 0.000 1.029 290 V CA -0.780 61.558 62.300 0.063 0.000 0.874 290 V CB 1.769 33.635 31.823 0.072 0.000 0.985 290 V HN 0.683 nan 8.190 nan 0.000 0.438 291 V N 5.812 125.820 119.914 0.156 0.000 2.334 291 V HA 0.187 4.307 4.120 0.000 0.000 0.267 291 V C 0.689 176.854 176.094 0.119 0.000 1.040 291 V CA 0.125 62.500 62.300 0.126 0.000 0.866 291 V CB 1.448 33.293 31.823 0.036 0.000 1.019 291 V HN 0.777 nan 8.190 nan 0.000 0.468 292 V N 3.913 123.915 119.914 0.147 0.000 3.565 292 V HA 0.291 4.411 4.120 0.000 0.000 0.260 292 V C 1.307 177.457 176.094 0.093 0.000 1.231 292 V CA 0.633 63.010 62.300 0.129 0.000 1.100 292 V CB 0.132 32.046 31.823 0.151 0.000 0.807 292 V HN 0.782 nan 8.190 nan 0.000 0.454 293 G N 0.570 109.419 108.800 0.081 0.000 2.338 293 G HA2 0.493 4.454 3.960 0.000 0.000 0.298 293 G HA3 0.493 4.454 3.960 0.000 0.000 0.298 293 G C -0.401 174.512 174.900 0.023 0.000 1.140 293 G CA -0.165 44.965 45.100 0.050 0.000 0.860 293 G HN 0.013 nan 8.290 nan 0.000 0.470 294 V N 1.105 121.026 119.914 0.012 0.000 3.096 294 V HA 0.507 4.627 4.120 0.000 0.000 0.306 294 V C 0.981 177.050 176.094 -0.042 0.000 1.088 294 V CA 0.583 62.871 62.300 -0.020 0.000 1.129 294 V CB 1.124 32.925 31.823 -0.036 0.000 1.014 294 V HN 1.074 nan 8.190 nan 0.000 0.486 295 A N 2.280 125.065 122.820 -0.058 0.000 2.483 295 A HA 0.935 5.255 4.320 0.000 0.000 0.286 295 A C -0.179 177.368 177.584 -0.062 0.000 1.207 295 A CA -0.310 51.698 52.037 -0.048 0.000 0.764 295 A CB 1.191 20.175 19.000 -0.026 0.000 1.341 295 A HN 1.295 nan 8.150 nan 0.000 0.428 296 A N 0.212 123.026 122.820 -0.010 0.000 2.388 296 A HA 0.550 4.870 4.320 0.000 0.000 0.257 296 A C 0.731 178.349 177.584 0.057 0.000 1.095 296 A CA 0.477 52.542 52.037 0.047 0.000 0.791 296 A CB -0.128 18.927 19.000 0.091 0.000 1.029 296 A HN 1.790 nan 8.150 nan 0.000 0.489 297 S N 1.288 117.050 115.700 0.103 0.000 2.575 297 S HA 0.372 4.842 4.470 0.000 0.000 0.295 297 S C 1.526 176.157 174.600 0.053 0.000 1.267 297 S CA 1.300 59.546 58.200 0.076 0.000 1.074 297 S CB -0.413 62.848 63.200 0.102 0.000 0.829 297 S HN 2.459 nan 8.310 nan 0.000 0.497 298 G N 3.917 112.735 108.800 0.029 0.000 2.268 298 G HA2 -0.191 3.770 3.960 0.000 0.000 0.240 298 G HA3 -0.191 3.770 3.960 0.000 0.000 0.240 298 G C -0.115 174.794 174.900 0.015 0.000 1.010 298 G CA 0.131 45.243 45.100 0.021 0.000 0.618 298 G HN 0.716 nan 8.290 nan 0.000 0.516 299 E N 2.006 122.216 120.200 0.017 0.000 2.384 299 E HA 0.394 4.744 4.350 0.000 0.000 0.266 299 E C 0.361 176.957 176.600 -0.007 0.000 1.012 299 E CA 0.695 57.101 56.400 0.011 0.000 0.901 299 E CB 0.677 30.386 29.700 0.015 0.000 0.967 299 E HN 0.831 nan 8.360 nan 0.000 0.435 300 E N 2.091 122.286 120.200 -0.008 0.000 2.272 300 E HA 0.445 4.796 4.350 0.000 0.000 0.269 300 E C 0.223 176.810 176.600 -0.021 0.000 0.877 300 E CA -0.810 55.573 56.400 -0.029 0.000 0.755 300 E CB 1.241 30.926 29.700 -0.026 0.000 1.192 300 E HN 0.450 nan 8.360 nan 0.000 0.422 301 I N -0.039 120.494 120.570 -0.061 0.000 3.004 301 I HA 0.732 4.902 4.170 0.000 0.000 0.287 301 I C -0.157 175.989 176.117 0.048 0.000 1.144 301 I CA -0.567 60.724 61.300 -0.015 0.000 1.353 301 I CB 0.955 38.850 38.000 -0.174 0.000 1.417 301 I HN 0.734 nan 8.210 nan 0.000 0.602 302 A N 2.439 125.383 122.820 0.207 0.000 2.586 302 A HA 0.752 5.072 4.320 0.000 0.000 0.291 302 A C -0.486 177.243 177.584 0.243 0.000 1.062 302 A CA -0.122 52.037 52.037 0.203 0.000 0.666 302 A CB 1.477 20.537 19.000 0.101 0.000 1.281 302 A HN 1.007 nan 8.150 nan 0.000 0.421 303 T N -0.555 114.105 114.554 0.177 0.000 2.676 303 T HA 0.420 4.770 4.350 0.000 0.000 0.308 303 T C -1.565 173.177 174.700 0.070 0.000 1.740 303 T CA -0.650 61.498 62.100 0.081 0.000 0.982 303 T CB 0.892 69.744 68.868 -0.028 0.000 1.724 303 T HN 0.804 nan 8.240 nan 0.000 0.497 304 R N 2.172 122.697 120.500 0.042 0.000 2.298 304 R HA 0.295 4.635 4.340 0.000 0.000 0.310 304 R C -1.327 175.021 176.300 0.080 0.000 1.068 304 R CA -1.735 54.402 56.100 0.062 0.000 0.957 304 R CB 0.981 31.320 30.300 0.066 0.000 1.003 304 R HN 0.458 nan 8.270 nan 0.000 0.454 305 P HA -0.243 nan 4.420 nan 0.000 0.220 305 P C 1.057 178.420 177.300 0.104 0.000 1.144 305 P CA 1.181 64.331 63.100 0.084 0.000 0.800 305 P CB 0.021 31.767 31.700 0.078 0.000 0.772 306 F N 1.861 121.786 119.950 -0.042 0.000 2.154 306 F HA -0.220 4.307 4.527 0.000 0.000 0.301 306 F C 2.231 177.982 175.800 -0.082 0.000 1.087 306 F CA 1.597 59.564 58.000 -0.056 0.000 1.274 306 F CB -0.855 38.110 39.000 -0.059 0.000 1.009 306 F HN -0.152 nan 8.300 nan 0.000 0.485 307 Q N 0.572 120.310 119.800 -0.103 0.000 2.077 307 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 307 Q C 2.483 178.316 176.000 -0.278 0.000 0.989 307 Q CA 2.191 57.831 55.803 -0.273 0.000 0.853 307 Q CB -0.908 27.689 28.738 -0.235 0.000 0.907 307 Q HN 0.496 nan 8.270 nan 0.000 0.418 308 L N -0.406 120.720 121.223 -0.162 0.000 2.156 308 L HA -0.080 4.260 4.340 0.000 0.000 0.208 308 L C 2.427 179.227 176.870 -0.116 0.000 1.095 308 L CA 0.445 55.216 54.840 -0.115 0.000 0.770 308 L CB -0.484 41.560 42.059 -0.025 0.000 0.914 308 L HN -0.014 nan 8.230 nan 0.000 0.439 309 V N 0.199 120.046 119.914 -0.111 0.000 2.548 309 V HA -0.195 3.925 4.120 0.000 0.000 0.249 309 V C 2.480 178.464 176.094 -0.182 0.000 1.055 309 V CA 2.204 64.451 62.300 -0.088 0.000 1.065 309 V CB -0.673 31.157 31.823 0.012 0.000 0.681 309 V HN 0.618 nan 8.190 nan 0.000 0.462 310 T N -1.744 112.582 114.554 -0.380 0.000 3.160 310 T HA 0.281 4.632 4.350 0.000 0.000 0.257 310 T C 1.196 175.722 174.700 -0.290 0.000 1.147 310 T CA 0.682 62.519 62.100 -0.438 0.000 1.064 310 T CB 0.164 68.564 68.868 -0.780 0.000 0.949 310 T HN 0.935 nan 8.240 nan 0.000 0.526 311 G N 1.252 109.921 108.800 -0.218 0.000 2.580 311 G HA2 -0.127 3.834 3.960 0.000 0.000 0.204 311 G HA3 -0.127 3.834 3.960 0.000 0.000 0.204 311 G C -0.356 174.438 174.900 -0.176 0.000 1.107 311 G CA -0.967 44.042 45.100 -0.152 0.000 0.881 311 G HN 0.579 nan 8.290 nan 0.000 0.497 312 R N 0.242 120.631 120.500 -0.185 0.000 2.513 312 R HA 0.571 4.911 4.340 0.000 0.000 0.301 312 R C -0.492 175.724 176.300 -0.140 0.000 0.968 312 R CA -0.589 55.387 56.100 -0.206 0.000 0.872 312 R CB 1.660 31.785 30.300 -0.291 0.000 1.177 312 R HN 0.187 nan 8.270 nan 0.000 0.444 313 T N 2.523 117.009 114.554 -0.113 0.000 2.799 313 T HA 0.230 4.580 4.350 0.000 0.000 0.286 313 T C -0.979 173.730 174.700 0.014 0.000 0.973 313 T CA -0.268 61.815 62.100 -0.029 0.000 1.035 313 T CB 0.832 69.686 68.868 -0.022 0.000 0.932 313 T HN 0.286 nan 8.240 nan 0.000 0.469 314 W N 4.298 125.555 121.300 -0.071 0.000 2.361 314 W HA 0.516 5.176 4.660 0.000 0.000 0.314 314 W C -0.281 176.210 176.519 -0.047 0.000 1.041 314 W CA -1.433 55.872 57.345 -0.067 0.000 1.241 314 W CB 0.595 30.020 29.460 -0.059 0.000 1.279 314 W HN 0.596 nan 8.180 nan 0.000 0.436 315 K N 2.199 122.764 120.400 0.275 0.000 2.352 315 K HA 0.880 5.200 4.320 0.000 0.000 0.240 315 K C -0.009 176.641 176.600 0.082 0.000 1.017 315 K CA -0.932 55.426 56.287 0.118 0.000 0.851 315 K CB 2.302 34.855 32.500 0.089 0.000 1.261 315 K HN 0.488 nan 8.250 nan 0.000 0.451 316 G N -0.590 108.232 108.800 0.037 0.000 2.694 316 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 316 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 316 G C -1.498 173.429 174.900 0.045 0.000 1.386 316 G CA -0.321 44.795 45.100 0.027 0.000 0.872 316 G HN 0.373 nan 8.290 nan 0.000 0.475 317 T N -1.681 112.907 114.554 0.056 0.000 2.932 317 T HA 0.682 5.032 4.350 0.000 0.000 0.318 317 T C -1.289 173.458 174.700 0.078 0.000 1.265 317 T CA 0.236 62.371 62.100 0.058 0.000 1.036 317 T CB 1.435 70.340 68.868 0.061 0.000 1.209 317 T HN 1.631 nan 8.240 nan 0.000 0.484 318 A N 2.811 125.684 122.820 0.089 0.000 2.330 318 A HA 0.761 5.081 4.320 0.000 0.000 0.313 318 A C 0.059 177.783 177.584 0.233 0.000 1.124 318 A CA -0.585 51.542 52.037 0.150 0.000 0.774 318 A CB 0.120 19.188 19.000 0.113 0.000 1.198 318 A HN 1.615 nan 8.150 nan 0.000 0.465 319 F N 2.123 122.133 119.950 0.098 0.000 3.079 319 F HA -0.280 4.247 4.527 0.000 0.000 0.274 319 F C 1.538 177.420 175.800 0.135 0.000 0.940 319 F CA 1.728 59.801 58.000 0.122 0.000 0.932 319 F CB -0.678 38.319 39.000 -0.005 0.000 0.891 319 F HN 1.964 nan 8.300 nan 0.000 0.722 320 G N -0.229 108.614 108.800 0.073 0.000 2.200 320 G HA2 -0.012 3.948 3.960 0.000 0.000 0.268 320 G HA3 -0.012 3.948 3.960 0.000 0.000 0.268 320 G C 2.207 176.864 174.900 -0.405 0.000 0.986 320 G CA 1.286 46.317 45.100 -0.114 0.000 0.677 320 G HN 2.230 nan 8.290 nan 0.000 0.532 321 G N -2.154 106.528 108.800 -0.197 0.000 2.279 321 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 321 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 321 G C 0.563 175.361 174.900 -0.170 0.000 1.015 321 G CA 0.304 45.258 45.100 -0.244 0.000 0.621 321 G HN 1.240 nan 8.290 nan 0.000 0.506 322 W N 2.914 124.330 121.300 0.192 0.000 2.343 322 W HA 0.432 5.092 4.660 0.000 0.000 0.337 322 W C 0.923 177.509 176.519 0.111 0.000 1.320 322 W CA -0.260 57.203 57.345 0.197 0.000 1.290 322 W CB 0.460 30.125 29.460 0.341 0.000 1.206 322 W HN -0.083 nan 8.180 nan 0.000 0.565 323 K N 3.912 124.475 120.400 0.271 0.000 2.292 323 K HA 0.023 4.343 4.320 0.000 0.000 0.290 323 K C 1.276 177.935 176.600 0.098 0.000 1.083 323 K CA 0.327 56.681 56.287 0.113 0.000 0.918 323 K CB 0.899 33.456 32.500 0.095 0.000 1.089 323 K HN 0.725 nan 8.250 nan 0.000 0.473 324 S N 2.440 118.102 115.700 -0.064 0.000 2.470 324 S HA -0.274 4.197 4.470 0.000 0.000 0.255 324 S C 1.900 176.470 174.600 -0.051 0.000 1.058 324 S CA 1.938 60.030 58.200 -0.180 0.000 1.310 324 S CB -0.824 62.126 63.200 -0.418 0.000 1.222 324 S HN 0.356 nan 8.310 nan 0.000 0.431 325 V N 2.850 122.727 119.914 -0.062 0.000 2.370 325 V HA -0.257 3.863 4.120 0.000 0.000 0.252 325 V C 2.827 178.927 176.094 0.009 0.000 1.068 325 V CA 2.553 64.838 62.300 -0.024 0.000 1.061 325 V CB -1.222 30.586 31.823 -0.026 0.000 0.656 325 V HN 0.608 nan 8.190 nan 0.000 0.455 326 E N -0.356 119.864 120.200 0.032 0.000 2.112 326 E HA -0.102 4.248 4.350 0.000 0.000 0.190 326 E C 2.360 178.998 176.600 0.064 0.000 0.979 326 E CA 1.346 57.776 56.400 0.050 0.000 0.814 326 E CB -0.153 29.588 29.700 0.069 0.000 0.762 326 E HN 0.581 nan 8.360 nan 0.000 0.460 327 S N 0.555 116.314 115.700 0.099 0.000 2.348 327 S HA -0.087 4.383 4.470 0.000 0.000 0.219 327 S C 2.302 176.879 174.600 -0.038 0.000 1.033 327 S CA 0.622 58.870 58.200 0.080 0.000 0.974 327 S CB -0.236 63.122 63.200 0.264 0.000 0.868 327 S HN 0.017 nan 8.310 nan 0.000 0.459 328 V N 3.325 123.244 119.914 0.007 0.000 2.233 328 V HA -0.215 3.905 4.120 0.000 0.000 0.252 328 V C -0.590 175.483 176.094 -0.035 0.000 1.063 328 V CA 2.191 64.484 62.300 -0.012 0.000 1.032 328 V CB -2.040 29.811 31.823 0.047 0.000 0.645 328 V HN 0.316 nan 8.190 nan 0.000 0.446 329 P HA -0.171 nan 4.420 nan 0.000 0.216 329 P C 1.643 178.935 177.300 -0.013 0.000 1.154 329 P CA 1.472 64.569 63.100 -0.005 0.000 0.865 329 P CB -0.055 31.648 31.700 0.005 0.000 0.789 330 K N -0.708 119.677 120.400 -0.024 0.000 2.057 330 K HA -0.034 4.287 4.320 0.000 0.000 0.206 330 K C 1.963 178.529 176.600 -0.056 0.000 1.050 330 K CA 1.125 57.396 56.287 -0.026 0.000 0.935 330 K CB -1.185 31.309 32.500 -0.011 0.000 0.715 330 K HN 0.103 nan 8.250 nan 0.000 0.439 331 L N -0.126 121.020 121.223 -0.129 0.000 2.079 331 L HA -0.204 4.136 4.340 0.000 0.000 0.210 331 L C 2.085 178.922 176.870 -0.055 0.000 1.081 331 L CA 0.888 55.631 54.840 -0.163 0.000 0.752 331 L CB -0.574 41.311 42.059 -0.290 0.000 0.896 331 L HN -0.031 nan 8.230 nan 0.000 0.433 332 V N -0.710 119.196 119.914 -0.015 0.000 2.287 332 V HA -0.293 3.827 4.120 0.000 0.000 0.248 332 V C 2.591 178.736 176.094 0.085 0.000 1.053 332 V CA 2.095 64.439 62.300 0.074 0.000 1.027 332 V CB -0.437 31.421 31.823 0.058 0.000 0.646 332 V HN 0.398 nan 8.190 nan 0.000 0.447 333 S N -0.532 115.184 115.700 0.027 0.000 2.359 333 S HA -0.258 4.212 4.470 0.000 0.000 0.224 333 S C 1.908 176.511 174.600 0.004 0.000 1.035 333 S CA 1.706 59.910 58.200 0.007 0.000 1.018 333 S CB -0.397 62.805 63.200 0.003 0.000 0.876 333 S HN 0.673 nan 8.310 nan 0.000 0.448 334 E N -0.289 119.918 120.200 0.011 0.000 2.171 334 E HA -0.224 4.126 4.350 0.000 0.000 0.197 334 E C 1.841 178.458 176.600 0.027 0.000 0.997 334 E CA 1.397 57.802 56.400 0.009 0.000 0.810 334 E CB -0.233 29.460 29.700 -0.011 0.000 0.738 334 E HN 0.644 nan 8.360 nan 0.000 0.467 335 Y N 1.188 121.442 120.300 -0.077 0.000 2.114 335 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 335 Y C 2.193 178.069 175.900 -0.040 0.000 1.119 335 Y CA 1.402 59.464 58.100 -0.063 0.000 1.108 335 Y CB -0.410 38.014 38.460 -0.060 0.000 0.995 335 Y HN -0.090 nan 8.280 nan 0.000 0.491 336 M N 0.081 119.451 119.600 -0.383 0.000 2.082 336 M HA -0.212 4.268 4.480 0.000 0.000 0.258 336 M C 1.895 178.043 176.300 -0.253 0.000 1.069 336 M CA 1.925 56.977 55.300 -0.412 0.000 1.102 336 M CB -1.763 30.721 32.600 -0.194 0.000 1.336 336 M HN 0.238 nan 8.290 nan 0.000 0.404 337 S N 0.257 115.873 115.700 -0.140 0.000 2.851 337 S HA 0.049 4.519 4.470 0.000 0.000 0.227 337 S C 0.563 175.116 174.600 -0.079 0.000 0.958 337 S CA 0.034 58.180 58.200 -0.089 0.000 0.990 337 S CB -0.260 62.913 63.200 -0.045 0.000 0.790 337 S HN 0.309 nan 8.310 nan 0.000 0.509 338 K N 0.516 120.847 120.400 -0.115 0.000 3.048 338 K HA -0.233 4.087 4.320 0.000 0.000 0.274 338 K C 1.009 177.594 176.600 -0.026 0.000 1.098 338 K CA 1.090 57.333 56.287 -0.074 0.000 0.807 338 K CB -1.515 30.944 32.500 -0.069 0.000 1.217 338 K HN 0.477 nan 8.250 nan 0.000 0.477 339 K N 0.702 121.094 120.400 -0.013 0.000 2.116 339 K HA 0.039 4.360 4.320 0.000 0.000 0.203 339 K C 0.849 177.452 176.600 0.005 0.000 1.052 339 K CA 1.262 57.554 56.287 0.008 0.000 0.952 339 K CB 0.212 32.727 32.500 0.025 0.000 0.729 339 K HN 0.495 nan 8.250 nan 0.000 0.446 340 I N -1.522 119.046 120.570 -0.004 0.000 2.785 340 I HA 0.397 4.567 4.170 0.000 0.000 0.302 340 I C -1.361 174.815 176.117 0.098 0.000 1.069 340 I CA -1.288 59.996 61.300 -0.026 0.000 1.045 340 I CB 2.195 40.047 38.000 -0.245 0.000 1.236 340 I HN -0.231 nan 8.210 nan 0.000 0.429 341 K N 2.960 123.438 120.400 0.130 0.000 2.118 341 K HA 0.566 4.886 4.320 0.000 0.000 0.264 341 K C -0.219 176.541 176.600 0.266 0.000 1.000 341 K CA -0.612 55.789 56.287 0.192 0.000 0.929 341 K CB 2.308 34.894 32.500 0.144 0.000 1.021 341 K HN 0.566 nan 8.250 nan 0.000 0.463 342 V N 0.268 120.309 119.914 0.211 0.000 3.273 342 V HA -0.124 3.996 4.120 0.000 0.000 0.208 342 V C 0.881 177.077 176.094 0.169 0.000 1.464 342 V CA 0.273 62.650 62.300 0.128 0.000 1.270 342 V CB 0.183 31.685 31.823 -0.535 0.000 1.161 342 V HN 0.723 nan 8.190 nan 0.000 0.512 343 D N 1.172 121.628 120.400 0.093 0.000 2.123 343 D HA -0.207 4.434 4.640 0.000 0.000 0.196 343 D C 1.735 178.070 176.300 0.058 0.000 0.992 343 D CA 1.516 55.561 54.000 0.075 0.000 0.833 343 D CB -0.040 40.806 40.800 0.076 0.000 0.954 343 D HN 0.459 nan 8.370 nan 0.000 0.455 344 E N -0.365 119.833 120.200 -0.004 0.000 2.393 344 E HA -0.151 4.199 4.350 0.000 0.000 0.201 344 E C 1.442 177.985 176.600 -0.094 0.000 1.025 344 E CA 0.536 56.865 56.400 -0.119 0.000 0.856 344 E CB -0.284 29.220 29.700 -0.326 0.000 0.771 344 E HN 0.372 nan 8.360 nan 0.000 0.526 345 F N -0.887 119.139 119.950 0.126 0.000 2.530 345 F HA 0.069 4.596 4.527 0.000 0.000 0.292 345 F C 0.694 176.516 175.800 0.037 0.000 1.109 345 F CA -0.015 58.034 58.000 0.082 0.000 1.450 345 F CB 0.360 39.372 39.000 0.021 0.000 1.114 345 F HN -0.267 nan 8.300 nan 0.000 0.560 346 V N 1.870 121.891 119.914 0.179 0.000 2.381 346 V HA 0.024 4.144 4.120 0.000 0.000 0.257 346 V C 1.140 177.252 176.094 0.029 0.000 1.057 346 V CA 0.625 62.982 62.300 0.095 0.000 1.013 346 V CB -0.096 31.760 31.823 0.054 0.000 1.069 346 V HN 0.411 nan 8.190 nan 0.000 0.484 347 T N 0.674 115.243 114.554 0.024 0.000 3.065 347 T HA 0.166 4.516 4.350 0.000 0.000 0.252 347 T C 0.364 174.742 174.700 -0.537 0.000 1.099 347 T CA 0.340 62.331 62.100 -0.181 0.000 1.063 347 T CB -0.064 68.746 68.868 -0.096 0.000 0.948 347 T HN 0.692 nan 8.240 nan 0.000 0.506 348 H N 0.064 119.145 119.070 0.019 0.000 3.029 348 H HA 0.547 5.103 4.556 0.001 0.000 0.358 348 H C -1.096 174.229 175.328 -0.004 0.000 1.129 348 H CA -0.838 55.213 56.048 0.005 0.000 1.230 348 H CB 1.121 30.882 29.762 -0.002 0.000 1.827 348 H HN -0.018 nan 8.280 nan 0.000 0.530 349 N N 2.273 121.034 118.700 0.102 0.000 2.314 349 N HA 0.549 5.289 4.740 0.000 0.000 0.304 349 N C -1.044 174.492 175.510 0.044 0.000 1.073 349 N CA -0.408 52.674 53.050 0.052 0.000 0.822 349 N CB 2.206 40.708 38.487 0.026 0.000 1.280 349 N HN 0.358 nan 8.380 nan 0.000 0.489 350 L N 0.100 121.336 121.223 0.022 0.000 2.322 350 L HA 0.510 4.850 4.340 0.000 0.000 0.252 350 L C 0.186 177.065 176.870 0.015 0.000 1.055 350 L CA -0.866 53.980 54.840 0.010 0.000 0.849 350 L CB 1.941 43.991 42.059 -0.014 0.000 1.446 350 L HN 0.519 nan 8.230 nan 0.000 0.416 351 S N -1.159 114.553 115.700 0.020 0.000 2.638 351 S HA 0.382 4.852 4.470 0.000 0.000 0.298 351 S C 0.582 175.238 174.600 0.093 0.000 1.111 351 S CA -0.602 57.626 58.200 0.048 0.000 1.027 351 S CB 1.601 64.822 63.200 0.034 0.000 1.064 351 S HN 0.502 nan 8.310 nan 0.000 0.525 352 F N 2.904 122.809 119.950 -0.075 0.000 2.043 352 F HA -0.202 4.325 4.527 0.000 0.000 0.297 352 F C 2.216 177.959 175.800 -0.094 0.000 1.121 352 F CA 2.171 60.112 58.000 -0.098 0.000 1.199 352 F CB -1.037 37.913 39.000 -0.083 0.000 0.968 352 F HN 0.864 nan 8.300 nan 0.000 0.478 353 D N 0.429 120.775 120.400 -0.091 0.000 2.154 353 D HA -0.304 4.336 4.640 0.000 0.000 0.190 353 D C 1.006 177.198 176.300 -0.180 0.000 1.003 353 D CA 1.772 55.657 54.000 -0.192 0.000 0.849 353 D CB -1.351 39.398 40.800 -0.085 0.000 0.942 353 D HN 0.673 nan 8.370 nan 0.000 0.446 354 E N 0.423 120.563 120.200 -0.101 0.000 2.351 354 E HA 0.163 4.513 4.350 0.000 0.000 0.236 354 E C 1.592 178.131 176.600 -0.101 0.000 1.341 354 E CA -0.414 55.933 56.400 -0.087 0.000 1.579 354 E CB -0.020 29.650 29.700 -0.050 0.000 1.393 354 E HN 0.232 nan 8.360 nan 0.000 0.438 355 I N 1.872 122.346 120.570 -0.160 0.000 2.118 355 I HA -0.364 3.806 4.170 0.000 0.000 0.241 355 I C 1.559 177.607 176.117 -0.115 0.000 1.070 355 I CA 1.746 62.936 61.300 -0.183 0.000 1.327 355 I CB -0.385 37.434 38.000 -0.302 0.000 1.034 355 I HN 0.229 nan 8.210 nan 0.000 0.405 356 N N 0.901 119.574 118.700 -0.045 0.000 2.247 356 N HA -0.298 4.442 4.740 0.000 0.000 0.189 356 N C 1.905 177.443 175.510 0.045 0.000 1.009 356 N CA 1.611 54.704 53.050 0.073 0.000 0.872 356 N CB -0.470 38.024 38.487 0.013 0.000 0.980 356 N HN 0.558 nan 8.380 nan 0.000 0.436 357 K N 1.197 121.580 120.400 -0.029 0.000 2.097 357 K HA -0.065 4.255 4.320 0.000 0.000 0.206 357 K C 2.057 178.607 176.600 -0.083 0.000 1.049 357 K CA 1.140 57.399 56.287 -0.047 0.000 0.933 357 K CB -0.029 32.438 32.500 -0.055 0.000 0.717 357 K HN 0.099 nan 8.250 nan 0.000 0.442 358 A N 0.525 123.266 122.820 -0.132 0.000 1.908 358 A HA -0.140 4.180 4.320 0.000 0.000 0.218 358 A C 1.837 179.284 177.584 -0.229 0.000 1.181 358 A CA 1.352 53.258 52.037 -0.219 0.000 0.627 358 A CB -0.798 18.010 19.000 -0.321 0.000 0.818 358 A HN 0.367 nan 8.150 nan 0.000 0.445 359 F N -0.038 119.822 119.950 -0.150 0.000 2.365 359 F HA -0.061 4.466 4.527 0.001 0.000 0.300 359 F C 2.277 177.845 175.800 -0.387 0.000 1.090 359 F CA 1.419 59.275 58.000 -0.241 0.000 1.408 359 F CB -0.175 38.705 39.000 -0.200 0.000 1.060 359 F HN 0.432 nan 8.300 nan 0.000 0.534 360 E N 0.451 120.615 120.200 -0.060 0.000 2.046 360 E HA -0.165 4.185 4.350 0.000 0.000 0.190 360 E C 2.015 178.581 176.600 -0.056 0.000 0.982 360 E CA 1.001 57.365 56.400 -0.060 0.000 0.800 360 E CB -0.091 29.597 29.700 -0.020 0.000 0.756 360 E HN 0.297 nan 8.360 nan 0.000 0.449 361 L N 0.657 121.817 121.223 -0.105 0.000 2.201 361 L HA -0.076 4.264 4.340 0.000 0.000 0.212 361 L C 2.526 179.362 176.870 -0.056 0.000 1.105 361 L CA 1.070 55.834 54.840 -0.127 0.000 0.775 361 L CB -0.432 41.434 42.059 -0.321 0.000 0.913 361 L HN 0.270 nan 8.230 nan 0.000 0.440 362 M N -0.921 118.649 119.600 -0.050 0.000 2.086 362 M HA -0.195 4.285 4.480 0.000 0.000 0.261 362 M C 1.931 178.335 176.300 0.172 0.000 1.067 362 M CA 1.591 56.917 55.300 0.043 0.000 1.116 362 M CB -0.176 32.441 32.600 0.029 0.000 1.348 362 M HN 0.241 nan 8.290 nan 0.000 0.407 363 H N 0.150 119.279 119.070 0.098 0.000 2.570 363 H HA 0.050 4.606 4.556 0.001 0.000 0.280 363 H C 1.065 176.430 175.328 0.062 0.000 1.038 363 H CA 1.036 57.139 56.048 0.091 0.000 1.186 363 H CB -0.460 29.354 29.762 0.087 0.000 1.339 363 H HN 0.448 nan 8.280 nan 0.000 0.615 364 S N -2.258 113.537 115.700 0.157 0.000 2.733 364 S HA 0.280 4.750 4.470 0.000 0.000 0.247 364 S C 1.429 176.076 174.600 0.079 0.000 1.043 364 S CA 0.030 58.288 58.200 0.097 0.000 1.066 364 S CB 1.078 64.316 63.200 0.064 0.000 1.045 364 S HN 0.511 nan 8.310 nan 0.000 0.586 365 G N 1.993 110.849 108.800 0.092 0.000 2.273 365 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 365 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 365 G C 0.525 175.476 174.900 0.083 0.000 1.047 365 G CA 0.875 46.026 45.100 0.085 0.000 0.869 365 G HN 0.405 nan 8.290 nan 0.000 0.502 366 K N -0.417 120.034 120.400 0.085 0.000 2.313 366 K HA 0.334 4.654 4.320 0.000 0.000 0.197 366 K C 1.604 178.333 176.600 0.215 0.000 1.061 366 K CA 0.802 57.161 56.287 0.121 0.000 0.980 366 K CB 0.408 32.951 32.500 0.072 0.000 0.888 366 K HN 0.285 nan 8.250 nan 0.000 0.502 367 S N -0.160 115.634 115.700 0.156 0.000 2.646 367 S HA 0.337 4.807 4.470 0.000 0.000 0.276 367 S C 0.511 175.215 174.600 0.173 0.000 1.222 367 S CA -0.569 57.760 58.200 0.216 0.000 1.014 367 S CB 0.572 63.835 63.200 0.106 0.000 0.991 367 S HN 0.034 nan 8.310 nan 0.000 0.533 368 I N 1.283 121.966 120.570 0.188 0.000 4.338 368 I HA 0.401 4.571 4.170 0.000 0.000 0.315 368 I C -0.040 176.177 176.117 0.167 0.000 1.262 368 I CA 0.515 61.923 61.300 0.180 0.000 1.298 368 I CB 0.136 38.263 38.000 0.212 0.000 1.257 368 I HN 0.393 nan 8.210 nan 0.000 0.444 369 R N 0.603 121.198 120.500 0.159 0.000 3.325 369 R HA 0.207 4.547 4.340 0.000 0.000 0.296 369 R C -1.090 175.274 176.300 0.106 0.000 1.157 369 R CA -0.255 55.907 56.100 0.104 0.000 1.156 369 R CB 0.672 31.024 30.300 0.086 0.000 1.293 369 R HN -0.122 nan 8.270 nan 0.000 0.405 370 T N 2.418 117.010 114.554 0.065 0.000 2.749 370 T HA 0.385 4.735 4.350 0.000 0.000 0.295 370 T C 0.355 175.061 174.700 0.011 0.000 0.936 370 T CA -0.268 61.866 62.100 0.057 0.000 1.060 370 T CB 1.232 70.082 68.868 -0.030 0.000 0.904 370 T HN 0.078 nan 8.240 nan 0.000 0.500 371 V N 4.562 124.492 119.914 0.026 0.000 2.472 371 V HA 0.464 4.584 4.120 0.000 0.000 0.290 371 V C -0.039 176.052 176.094 -0.005 0.000 1.037 371 V CA -0.613 61.689 62.300 0.003 0.000 0.908 371 V CB 1.869 33.697 31.823 0.008 0.000 0.985 371 V HN 0.650 nan 8.190 nan 0.000 0.454 372 V N 5.428 125.330 119.914 -0.020 0.000 2.487 372 V HA 0.453 4.574 4.120 0.000 0.000 0.298 372 V C -0.153 175.924 176.094 -0.028 0.000 1.028 372 V CA -1.108 61.180 62.300 -0.020 0.000 0.860 372 V CB 2.014 33.816 31.823 -0.034 0.000 0.991 372 V HN 0.766 nan 8.190 nan 0.000 0.427 373 K N 5.130 125.518 120.400 -0.019 0.000 2.234 373 K HA 0.504 4.824 4.320 0.000 0.000 0.282 373 K C -0.409 176.146 176.600 -0.075 0.000 1.039 373 K CA -0.425 55.837 56.287 -0.041 0.000 0.928 373 K CB 1.650 34.138 32.500 -0.020 0.000 1.039 373 K HN 0.342 nan 8.250 nan 0.000 0.470 374 I N 0.000 120.471 120.570 -0.165 0.000 2.984 374 I HA 0.000 4.170 4.170 0.000 0.000 0.288 374 I CA 0.000 61.100 61.300 -0.334 0.000 1.566 374 I CB 0.000 37.720 38.000 -0.467 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494