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 3c3n_1_B DATA FIRST_RESID 3 DATA SEQUENCE CLKLNLLDHV FANPFMNAAG VLCSTEEDLR CMTASSSGAL VSKSCTSAPR DATA SEQUENCE DGNPEPRYMA VPLGSINSMG LPNLGFDFYL KYASDLHDYS KKPLFLSISG DATA SEQUENCE LSVEENVAMV RRLAPVAQEK GVLLELNLSC PNVPGKPQVA YDFEAMRTYL DATA SEQUENCE QQVSLAYGLP FGVKMPPYFD IAHFDTAAAV LNEFPLVKFV TCVNSVGNGL DATA SEQUENCE VIDAESESVV IKPKQGFGGL GGKYILPTAL ANVNAFYRRC PDKLVFGCGG DATA SEQUENCE VYSGEDAFLH ILAGASMVQV GTALQEEGPG IFTRLEDELL EIMARKGYRT DATA SEQUENCE LEEFRGRVKT I 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.054 174.990 0.107 0.000 1.270 3 C CA 0.000 59.076 59.018 0.096 0.000 1.963 3 C CB 0.000 27.786 27.740 0.077 0.000 2.134 4 L N 1.033 122.318 121.223 0.104 0.000 2.607 4 L HA 0.239 4.511 4.340 -0.115 0.000 0.228 4 L C 1.375 178.280 176.870 0.059 0.000 1.123 4 L CA 0.217 55.113 54.840 0.093 0.000 0.890 4 L CB -0.333 41.801 42.059 0.126 0.000 1.103 4 L HN 0.793 nan 8.230 nan 0.000 0.468 5 K N 2.736 123.179 120.400 0.071 0.000 2.382 5 K HA 0.337 4.589 4.320 -0.115 0.000 0.275 5 K C -0.781 175.860 176.600 0.068 0.000 1.009 5 K CA -0.049 56.284 56.287 0.078 0.000 0.970 5 K CB 0.555 33.099 32.500 0.074 0.000 0.934 5 K HN 0.153 nan 8.250 nan 0.000 0.479 6 L N 0.759 122.047 121.223 0.109 0.000 2.472 6 L HA 0.506 4.777 4.340 -0.115 0.000 0.260 6 L C -1.527 175.481 176.870 0.230 0.000 0.963 6 L CA -1.235 53.667 54.840 0.105 0.000 0.829 6 L CB 1.971 44.034 42.059 0.006 0.000 1.348 6 L HN 0.452 nan 8.230 nan 0.000 0.408 7 N N 3.231 122.041 118.700 0.183 0.000 2.426 7 N HA 0.843 5.514 4.740 -0.115 0.000 0.275 7 N C -1.297 174.374 175.510 0.267 0.000 1.019 7 N CA -0.226 52.961 53.050 0.228 0.000 0.941 7 N CB 1.649 40.214 38.487 0.130 0.000 1.123 7 N HN 0.535 nan 8.380 nan 0.000 0.486 8 L N 1.628 123.111 121.223 0.434 0.000 2.506 8 L HA 0.405 4.677 4.340 -0.115 0.000 0.257 8 L C -0.165 177.014 176.870 0.515 0.000 0.964 8 L CA -1.080 53.997 54.840 0.396 0.000 0.836 8 L CB 1.995 44.221 42.059 0.279 0.000 1.384 8 L HN 0.462 nan 8.230 nan 0.000 0.410 9 L N 1.712 123.168 121.223 0.388 0.000 3.781 9 L HA -0.288 3.983 4.340 -0.115 0.000 0.426 9 L C -0.256 176.888 176.870 0.457 0.000 1.197 9 L CA 0.483 55.565 54.840 0.403 0.000 0.907 9 L CB -1.694 40.636 42.059 0.452 0.000 1.812 9 L HN 0.819 nan 8.230 nan 0.000 0.956 10 D N -1.914 118.654 120.400 0.281 0.000 2.945 10 D HA -0.184 4.387 4.640 -0.115 0.000 0.225 10 D C 0.283 176.542 176.300 -0.068 0.000 1.158 10 D CA 1.526 55.588 54.000 0.103 0.000 0.805 10 D CB -0.795 40.025 40.800 0.033 0.000 1.098 10 D HN 0.712 nan 8.370 nan 0.000 0.426 11 H N -2.054 117.056 119.070 0.067 0.000 2.865 11 H HA 0.664 5.151 4.556 -0.115 0.000 0.372 11 H C -0.220 174.993 175.328 -0.191 0.000 1.173 11 H CA -0.687 55.275 56.048 -0.143 0.000 1.147 11 H CB 1.680 31.233 29.762 -0.347 0.000 1.805 11 H HN -0.170 nan 8.280 nan 0.000 0.553 12 V N 2.786 122.552 119.914 -0.246 0.000 2.435 12 V HA 0.317 4.368 4.120 -0.115 0.000 0.290 12 V C -0.889 174.979 176.094 -0.377 0.000 1.030 12 V CA -0.491 61.719 62.300 -0.150 0.000 0.881 12 V CB 0.526 32.300 31.823 -0.082 0.000 0.983 12 V HN 0.528 nan 8.190 nan 0.000 0.445 13 F N 2.589 122.570 119.950 0.052 0.000 2.477 13 F HA 0.576 5.037 4.527 -0.111 0.000 0.335 13 F C 1.116 176.923 175.800 0.012 0.000 1.130 13 F CA -0.394 57.621 58.000 0.025 0.000 0.948 13 F CB 1.872 40.864 39.000 -0.012 0.000 1.154 13 F HN 0.568 nan 8.300 nan 0.000 0.439 14 A N 3.460 126.369 122.820 0.148 0.000 1.892 14 A HA -0.170 4.081 4.320 -0.115 0.000 0.218 14 A C 0.575 178.230 177.584 0.119 0.000 1.188 14 A CA 2.294 54.395 52.037 0.106 0.000 0.631 14 A CB -0.849 18.202 19.000 0.084 0.000 0.822 14 A HN 0.904 nan 8.150 nan 0.000 0.447 15 N N -3.796 114.982 118.700 0.129 0.000 2.853 15 N HA 0.450 5.121 4.740 -0.115 0.000 0.258 15 N C -2.727 172.754 175.510 -0.049 0.000 1.444 15 N CA -1.222 51.874 53.050 0.076 0.000 0.837 15 N CB 1.042 39.642 38.487 0.188 0.000 1.489 15 N HN -0.152 nan 8.380 nan 0.000 0.529 16 P HA 0.106 nan 4.420 nan 0.000 0.245 16 P C -0.679 176.299 177.300 -0.538 0.000 1.206 16 P CA 0.423 63.226 63.100 -0.495 0.000 0.781 16 P CB 0.002 31.352 31.700 -0.584 0.000 0.994 17 F N 2.377 122.272 119.950 -0.091 0.000 2.418 17 F HA 0.410 4.870 4.527 -0.111 0.000 0.341 17 F C 1.273 176.945 175.800 -0.213 0.000 1.120 17 F CA -0.163 57.803 58.000 -0.057 0.000 1.232 17 F CB 0.344 39.447 39.000 0.172 0.000 1.175 17 F HN -0.114 nan 8.300 nan 0.000 0.569 18 M N 1.497 121.121 119.600 0.040 0.000 2.790 18 M HA 0.390 4.801 4.480 -0.115 0.000 0.272 18 M C -1.624 174.732 176.300 0.095 0.000 1.168 18 M CA -1.183 54.015 55.300 -0.170 0.000 0.829 18 M CB 2.126 34.598 32.600 -0.212 0.000 1.675 18 M HN 0.538 nan 8.290 nan 0.000 0.505 19 N N 1.440 120.192 118.700 0.087 0.000 2.424 19 N HA 0.573 5.245 4.740 -0.115 0.000 0.257 19 N C -0.718 174.835 175.510 0.070 0.000 1.250 19 N CA -0.219 52.977 53.050 0.243 0.000 0.946 19 N CB 1.214 39.824 38.487 0.204 0.000 1.175 19 N HN 0.855 nan 8.380 nan 0.000 0.477 20 A N 0.168 123.021 122.820 0.055 0.000 2.340 20 A HA 0.577 4.828 4.320 -0.115 0.000 0.268 20 A C 0.532 178.121 177.584 0.008 0.000 1.100 20 A CA -0.462 51.582 52.037 0.010 0.000 0.803 20 A CB -0.132 18.874 19.000 0.011 0.000 1.043 20 A HN 0.976 nan 8.150 nan 0.000 0.488 21 A N 0.736 123.555 122.820 -0.002 0.000 2.555 21 A HA 0.451 4.702 4.320 -0.115 0.000 0.233 21 A C 1.699 179.277 177.584 -0.011 0.000 1.060 21 A CA 1.041 53.074 52.037 -0.006 0.000 0.759 21 A CB -0.666 18.332 19.000 -0.003 0.000 0.995 21 A HN 2.771 nan 8.150 nan 0.000 0.506 22 G N 0.346 109.131 108.800 -0.026 0.000 2.363 22 G HA2 -0.208 3.684 3.960 -0.115 0.000 0.238 22 G HA3 -0.208 3.684 3.960 -0.115 0.000 0.238 22 G C 0.309 175.193 174.900 -0.026 0.000 1.062 22 G CA 0.239 45.324 45.100 -0.024 0.000 0.629 22 G HN 1.594 nan 8.290 nan 0.000 0.514 23 V N 2.203 122.106 119.914 -0.018 0.000 2.432 23 V HA 0.597 4.648 4.120 -0.115 0.000 0.275 23 V C 1.113 177.202 176.094 -0.008 0.000 1.043 23 V CA 0.204 62.485 62.300 -0.032 0.000 0.925 23 V CB 1.320 33.129 31.823 -0.023 0.000 0.985 23 V HN 1.524 nan 8.190 nan 0.000 0.466 24 L N 6.527 127.735 121.223 -0.025 0.000 3.879 24 L HA -0.225 4.046 4.340 -0.115 0.000 0.481 24 L C 0.401 177.280 176.870 0.015 0.000 1.232 24 L CA 1.556 56.396 54.840 0.000 0.000 0.736 24 L CB -0.805 41.272 42.059 0.030 0.000 1.511 24 L HN 1.090 nan 8.230 nan 0.000 0.830 25 C N -3.251 116.054 119.300 0.007 0.000 3.959 25 C HA 0.469 4.860 4.460 -0.115 0.000 0.353 25 C C 1.545 176.579 174.990 0.072 0.000 2.916 25 C CA 0.011 59.037 59.018 0.013 0.000 1.579 25 C CB -0.713 27.027 27.740 -0.001 0.000 3.028 25 C HN 0.538 nan 8.230 nan 0.000 0.342 26 S N 1.673 117.423 115.700 0.083 0.000 2.427 26 S HA 0.147 4.548 4.470 -0.115 0.000 0.224 26 S C 1.123 175.805 174.600 0.138 0.000 1.047 26 S CA 1.375 59.682 58.200 0.179 0.000 0.953 26 S CB 0.105 63.349 63.200 0.073 0.000 0.824 26 S HN 0.929 nan 8.310 nan 0.000 0.502 27 T N -0.036 114.509 114.554 -0.015 0.000 2.927 27 T HA 0.426 4.707 4.350 -0.115 0.000 0.281 27 T C 0.756 175.442 174.700 -0.023 0.000 0.998 27 T CA -0.658 61.347 62.100 -0.159 0.000 1.019 27 T CB 1.640 70.426 68.868 -0.136 0.000 1.061 27 T HN 0.188 nan 8.240 nan 0.000 0.518 28 E N -0.090 120.127 120.200 0.028 0.000 2.118 28 E HA -0.236 4.045 4.350 -0.115 0.000 0.195 28 E C 1.775 178.424 176.600 0.081 0.000 0.992 28 E CA 1.294 57.838 56.400 0.241 0.000 0.804 28 E CB -0.013 29.879 29.700 0.320 0.000 0.741 28 E HN 0.748 nan 8.360 nan 0.000 0.458 29 E N 1.040 121.260 120.200 0.035 0.000 2.106 29 E HA -0.168 4.114 4.350 -0.115 0.000 0.192 29 E C 1.455 178.066 176.600 0.018 0.000 0.984 29 E CA 1.516 57.933 56.400 0.028 0.000 0.806 29 E CB -0.148 29.557 29.700 0.009 0.000 0.750 29 E HN 0.306 nan 8.360 nan 0.000 0.458 30 D N 0.127 120.527 120.400 -0.000 0.000 2.084 30 D HA -0.151 4.421 4.640 -0.115 0.000 0.194 30 D C 2.130 178.428 176.300 -0.002 0.000 0.990 30 D CA 1.070 55.071 54.000 0.001 0.000 0.826 30 D CB -0.343 40.455 40.800 -0.003 0.000 0.971 30 D HN 0.254 nan 8.370 nan 0.000 0.453 31 L N 0.424 121.609 121.223 -0.062 0.000 2.042 31 L HA -0.165 4.106 4.340 -0.115 0.000 0.210 31 L C 2.620 179.515 176.870 0.041 0.000 1.076 31 L CA 1.223 55.979 54.840 -0.140 0.000 0.749 31 L CB -0.364 41.279 42.059 -0.693 0.000 0.893 31 L HN -0.055 nan 8.230 nan 0.000 0.432 32 R N -1.084 119.461 120.500 0.075 0.000 2.115 32 R HA -0.110 4.161 4.340 -0.115 0.000 0.230 32 R C 2.397 178.750 176.300 0.088 0.000 1.111 32 R CA 1.371 57.547 56.100 0.127 0.000 0.976 32 R CB -0.511 29.857 30.300 0.115 0.000 0.870 32 R HN 0.415 nan 8.270 nan 0.000 0.445 33 C N 0.154 119.493 119.300 0.064 0.000 2.476 33 C HA 0.002 4.393 4.460 -0.115 0.000 0.278 33 C C 2.639 177.674 174.990 0.075 0.000 1.274 33 C CA 0.384 59.439 59.018 0.062 0.000 1.713 33 C CB -0.426 27.345 27.740 0.053 0.000 2.039 33 C HN 0.448 nan 8.230 nan 0.000 0.484 34 M N 0.726 120.369 119.600 0.072 0.000 2.117 34 M HA -0.117 4.294 4.480 -0.115 0.000 0.262 34 M C 2.132 178.455 176.300 0.039 0.000 1.065 34 M CA 1.735 57.068 55.300 0.055 0.000 1.114 34 M CB -1.994 30.629 32.600 0.037 0.000 1.361 34 M HN 0.409 nan 8.290 nan 0.000 0.408 35 T N 0.850 115.462 114.554 0.097 0.000 2.821 35 T HA -0.031 4.250 4.350 -0.115 0.000 0.267 35 T C 1.856 176.592 174.700 0.060 0.000 1.046 35 T CA 1.490 63.663 62.100 0.120 0.000 1.139 35 T CB -0.244 68.742 68.868 0.196 0.000 0.871 35 T HN 0.483 nan 8.240 nan 0.000 0.454 36 A N 1.838 124.693 122.820 0.058 0.000 1.929 36 A HA 0.103 4.354 4.320 -0.115 0.000 0.216 36 A C 1.752 179.363 177.584 0.045 0.000 1.176 36 A CA 0.939 53.003 52.037 0.044 0.000 0.628 36 A CB -0.743 18.286 19.000 0.047 0.000 0.816 36 A HN 0.580 nan 8.150 nan 0.000 0.444 37 S N 0.250 115.983 115.700 0.055 0.000 2.589 37 S HA 0.127 4.528 4.470 -0.115 0.000 0.256 37 S C 0.947 175.569 174.600 0.036 0.000 1.383 37 S CA 0.389 58.636 58.200 0.079 0.000 0.983 37 S CB 0.423 63.705 63.200 0.138 0.000 0.908 37 S HN 0.965 nan 8.310 nan 0.000 0.572 38 S N -0.209 115.535 115.700 0.074 0.000 2.671 38 S HA 0.192 4.593 4.470 -0.115 0.000 0.220 38 S C 0.653 175.261 174.600 0.013 0.000 0.951 38 S CA -0.135 58.100 58.200 0.059 0.000 0.932 38 S CB -1.181 62.076 63.200 0.095 0.000 0.777 38 S HN 1.047 nan 8.310 nan 0.000 0.508 39 S N 0.502 116.084 115.700 -0.197 0.000 2.572 39 S HA 0.477 4.878 4.470 -0.115 0.000 0.279 39 S C 1.374 175.898 174.600 -0.126 0.000 1.341 39 S CA -0.170 57.779 58.200 -0.419 0.000 1.043 39 S CB 0.938 63.378 63.200 -1.266 0.000 0.887 39 S HN 0.370 nan 8.310 nan 0.000 0.516 40 G N 1.284 110.080 108.800 -0.007 0.000 2.471 40 G HA2 0.418 4.310 3.960 -0.115 0.000 0.219 40 G HA3 0.418 4.310 3.960 -0.115 0.000 0.219 40 G C 0.413 175.434 174.900 0.202 0.000 1.125 40 G CA 0.449 45.621 45.100 0.119 0.000 0.775 40 G HN 1.404 nan 8.290 nan 0.000 0.548 41 A N -1.236 121.652 122.820 0.115 0.000 2.564 41 A HA 0.714 4.965 4.320 -0.115 0.000 0.291 41 A C -1.338 176.285 177.584 0.064 0.000 1.102 41 A CA -0.467 51.698 52.037 0.214 0.000 0.660 41 A CB 0.593 19.951 19.000 0.596 0.000 1.283 41 A HN 0.892 nan 8.150 nan 0.000 0.430 42 L N -1.834 119.474 121.223 0.142 0.000 2.403 42 L HA 1.016 5.288 4.340 -0.115 0.000 0.253 42 L C -1.345 175.632 176.870 0.177 0.000 1.045 42 L CA -1.104 53.775 54.840 0.064 0.000 0.845 42 L CB 1.759 43.825 42.059 0.012 0.000 1.447 42 L HN 1.131 nan 8.230 nan 0.000 0.411 43 V N 0.901 120.875 119.914 0.100 0.000 2.760 43 V HA 0.657 4.708 4.120 -0.115 0.000 0.309 43 V C 0.006 176.128 176.094 0.046 0.000 1.077 43 V CA 0.245 62.625 62.300 0.134 0.000 0.910 43 V CB 2.412 34.283 31.823 0.080 0.000 1.008 43 V HN 1.155 nan 8.190 nan 0.000 0.424 44 S N 4.766 120.483 115.700 0.028 0.000 2.632 44 S HA 0.514 4.915 4.470 -0.115 0.000 0.267 44 S C -0.086 174.408 174.600 -0.175 0.000 1.276 44 S CA -0.494 57.662 58.200 -0.073 0.000 0.998 44 S CB 0.991 64.145 63.200 -0.077 0.000 0.953 44 S HN 0.987 nan 8.310 nan 0.000 0.547 45 K N 1.195 121.427 120.400 -0.280 0.000 2.485 45 K HA 0.128 4.380 4.320 -0.115 0.000 0.277 45 K C -0.138 176.257 176.600 -0.340 0.000 0.990 45 K CA 0.403 56.539 56.287 -0.252 0.000 0.994 45 K CB -0.075 32.324 32.500 -0.169 0.000 0.906 45 K HN 0.562 nan 8.250 nan 0.000 0.488 46 S N 2.951 118.556 115.700 -0.159 0.000 2.544 46 S HA 0.063 4.465 4.470 -0.115 0.000 0.290 46 S C -0.019 174.511 174.600 -0.117 0.000 1.276 46 S CA -0.181 57.953 58.200 -0.110 0.000 1.075 46 S CB -0.864 62.308 63.200 -0.047 0.000 0.849 46 S HN 0.724 nan 8.310 nan 0.000 0.494 47 C N 3.040 122.293 119.300 -0.079 0.000 2.595 47 C HA 0.971 5.362 4.460 -0.115 0.000 0.338 47 C C 0.232 175.287 174.990 0.109 0.000 1.219 47 C CA -0.863 58.190 59.018 0.058 0.000 1.811 47 C CB 0.891 28.743 27.740 0.187 0.000 2.313 47 C HN 0.787 nan 8.230 nan 0.000 0.499 48 T N -1.275 113.370 114.554 0.153 0.000 2.924 48 T HA 0.425 4.706 4.350 -0.115 0.000 0.291 48 T C 0.866 175.657 174.700 0.152 0.000 1.045 48 T CA 0.260 62.419 62.100 0.098 0.000 1.015 48 T CB 1.448 70.360 68.868 0.073 0.000 1.103 48 T HN 1.093 nan 8.240 nan 0.000 0.496 49 S N 0.726 116.471 115.700 0.074 0.000 2.381 49 S HA -0.086 4.316 4.470 -0.115 0.000 0.230 49 S C 1.034 175.733 174.600 0.167 0.000 1.052 49 S CA 1.435 59.697 58.200 0.104 0.000 1.068 49 S CB -0.999 62.212 63.200 0.017 0.000 0.918 49 S HN 1.163 nan 8.310 nan 0.000 0.448 50 A N 0.915 123.805 122.820 0.116 0.000 2.281 50 A HA 0.752 5.003 4.320 -0.115 0.000 0.329 50 A C -2.764 174.887 177.584 0.111 0.000 1.122 50 A CA -1.951 50.148 52.037 0.105 0.000 0.850 50 A CB 0.419 19.459 19.000 0.067 0.000 1.207 50 A HN 0.312 nan 8.150 nan 0.000 0.495 51 P HA 0.296 nan 4.420 nan 0.000 0.269 51 P C -0.761 176.578 177.300 0.065 0.000 1.209 51 P CA 0.178 63.325 63.100 0.079 0.000 0.776 51 P CB 0.438 32.160 31.700 0.037 0.000 0.876 52 R N 1.799 122.339 120.500 0.067 0.000 2.575 52 R HA 0.218 4.490 4.340 -0.115 0.000 0.293 52 R C 0.168 176.490 176.300 0.037 0.000 0.983 52 R CA -0.584 55.547 56.100 0.050 0.000 0.887 52 R CB 1.507 31.841 30.300 0.057 0.000 1.184 52 R HN 0.388 nan 8.270 nan 0.000 0.445 53 D N 1.522 121.938 120.400 0.026 0.000 2.269 53 D HA 0.035 4.606 4.640 -0.115 0.000 0.208 53 D C 1.056 177.369 176.300 0.022 0.000 0.963 53 D CA 1.372 55.383 54.000 0.018 0.000 0.864 53 D CB 0.288 41.096 40.800 0.013 0.000 0.936 53 D HN 0.849 nan 8.370 nan 0.000 0.505 54 G N 0.524 109.341 108.800 0.027 0.000 2.728 54 G HA2 -0.216 3.675 3.960 -0.115 0.000 0.294 54 G HA3 -0.216 3.675 3.960 -0.115 0.000 0.294 54 G C -0.327 174.590 174.900 0.028 0.000 1.342 54 G CA -0.703 44.414 45.100 0.029 0.000 0.866 54 G HN 0.111 nan 8.290 nan 0.000 0.534 55 N N 1.722 120.441 118.700 0.032 0.000 2.424 55 N HA 0.510 5.181 4.740 -0.115 0.000 0.257 55 N C -2.088 173.441 175.510 0.032 0.000 1.250 55 N CA -0.754 52.315 53.050 0.032 0.000 0.946 55 N CB 0.496 39.005 38.487 0.037 0.000 1.175 55 N HN 0.543 nan 8.380 nan 0.000 0.477 56 P HA 0.073 nan 4.420 nan 0.000 0.268 56 P C -0.498 176.822 177.300 0.034 0.000 1.204 56 P CA 0.244 63.360 63.100 0.028 0.000 0.768 56 P CB 0.771 32.485 31.700 0.024 0.000 0.842 57 E N 4.002 124.222 120.200 0.033 0.000 2.349 57 E HA 0.240 4.521 4.350 -0.115 0.000 0.262 57 E C -1.742 174.879 176.600 0.034 0.000 1.088 57 E CA -1.828 54.595 56.400 0.040 0.000 0.899 57 E CB 0.018 29.741 29.700 0.039 0.000 1.044 57 E HN 0.458 nan 8.360 nan 0.000 0.420 58 P HA 0.001 nan 4.420 nan 0.000 0.271 58 P C -0.558 176.776 177.300 0.057 0.000 1.216 58 P CA 0.247 63.377 63.100 0.050 0.000 0.771 58 P CB 0.597 32.322 31.700 0.041 0.000 0.864 59 R N 1.915 122.467 120.500 0.086 0.000 2.549 59 R HA 0.252 4.524 4.340 -0.115 0.000 0.344 59 R C -0.728 175.663 176.300 0.152 0.000 0.979 59 R CA -0.469 55.688 56.100 0.094 0.000 1.140 59 R CB 0.245 30.596 30.300 0.085 0.000 1.377 59 R HN 0.426 nan 8.270 nan 0.000 0.541 60 Y N 1.018 121.329 120.300 0.018 0.000 2.401 60 Y HA 0.574 5.054 4.550 -0.115 0.000 0.330 60 Y C -1.798 174.116 175.900 0.023 0.000 1.071 60 Y CA -1.481 56.631 58.100 0.021 0.000 1.049 60 Y CB 2.283 40.755 38.460 0.020 0.000 1.239 60 Y HN 0.037 nan 8.280 nan 0.000 0.437 61 M N 5.974 125.188 119.600 -0.644 0.000 2.213 61 M HA 0.756 5.168 4.480 -0.115 0.000 0.286 61 M C -1.516 174.453 176.300 -0.550 0.000 1.008 61 M CA -0.741 54.315 55.300 -0.407 0.000 0.937 61 M CB 1.572 34.064 32.600 -0.181 0.000 1.600 61 M HN 0.742 nan 8.290 nan 0.000 0.450 62 A N 5.082 127.722 122.820 -0.299 0.000 2.350 62 A HA 0.626 4.877 4.320 -0.115 0.000 0.293 62 A C -0.315 177.247 177.584 -0.037 0.000 1.231 62 A CA -0.423 51.549 52.037 -0.108 0.000 0.883 62 A CB -0.418 18.650 19.000 0.113 0.000 1.133 62 A HN 1.073 nan 8.150 nan 0.000 0.533 63 V N 0.946 120.852 119.914 -0.013 0.000 3.093 63 V HA 0.564 4.615 4.120 -0.115 0.000 0.320 63 V C -2.021 174.066 176.094 -0.012 0.000 1.093 63 V CA -1.978 60.329 62.300 0.012 0.000 1.016 63 V CB 0.992 32.860 31.823 0.075 0.000 1.096 63 V HN 0.527 nan 8.190 nan 0.000 0.452 64 P HA -0.060 nan 4.420 nan 0.000 0.217 64 P C 0.770 177.949 177.300 -0.202 0.000 1.148 64 P CA 1.161 64.204 63.100 -0.095 0.000 0.828 64 P CB 0.025 31.675 31.700 -0.082 0.000 0.783 65 L N -2.354 118.657 121.223 -0.352 0.000 2.872 65 L HA 0.440 4.711 4.340 -0.115 0.000 0.245 65 L C 1.358 177.908 176.870 -0.533 0.000 1.211 65 L CA 0.420 54.859 54.840 -0.668 0.000 1.013 65 L CB -0.562 40.696 42.059 -1.336 0.000 1.326 65 L HN 0.089 nan 8.230 nan 0.000 0.525 66 G N -0.396 108.343 108.800 -0.101 0.000 2.178 66 G HA2 0.052 3.943 3.960 -0.115 0.000 0.147 66 G HA3 0.052 3.943 3.960 -0.115 0.000 0.147 66 G C -0.614 174.388 174.900 0.170 0.000 1.245 66 G CA 0.059 45.264 45.100 0.176 0.000 1.275 66 G HN 0.421 nan 8.290 nan 0.000 0.491 67 S N -1.086 114.732 115.700 0.197 0.000 2.615 67 S HA 0.773 5.174 4.470 -0.115 0.000 0.269 67 S C -1.156 173.433 174.600 -0.020 0.000 1.161 67 S CA 0.017 58.209 58.200 -0.013 0.000 0.817 67 S CB 2.079 65.186 63.200 -0.155 0.000 1.131 67 S HN 1.918 nan 8.310 nan 0.000 0.467 68 I N 1.606 122.072 120.570 -0.174 0.000 2.608 68 I HA 0.773 4.874 4.170 -0.115 0.000 0.295 68 I C -1.857 174.173 176.117 -0.144 0.000 1.049 68 I CA -0.581 60.644 61.300 -0.125 0.000 1.063 68 I CB 1.909 39.828 38.000 -0.134 0.000 1.248 68 I HN 1.111 nan 8.210 nan 0.000 0.424 69 N N 3.056 121.741 118.700 -0.025 0.000 2.598 69 N HA 0.372 5.043 4.740 -0.115 0.000 0.263 69 N C -1.792 173.760 175.510 0.069 0.000 1.254 69 N CA -0.679 52.405 53.050 0.057 0.000 0.863 69 N CB 2.115 40.731 38.487 0.215 0.000 1.586 69 N HN 0.278 nan 8.380 nan 0.000 0.491 70 S N 1.677 117.426 115.700 0.081 0.000 2.407 70 S HA 0.233 4.634 4.470 -0.115 0.000 0.166 70 S C 0.443 175.086 174.600 0.072 0.000 1.445 70 S CA -0.613 57.629 58.200 0.069 0.000 1.260 70 S CB -0.271 62.968 63.200 0.065 0.000 1.401 70 S HN 0.590 nan 8.310 nan 0.000 0.379 71 M N 1.170 120.818 119.600 0.080 0.000 2.213 71 M HA 0.124 4.536 4.480 -0.115 0.000 0.263 71 M C 1.853 178.182 176.300 0.047 0.000 1.062 71 M CA 1.587 56.928 55.300 0.068 0.000 1.105 71 M CB -1.708 30.930 32.600 0.062 0.000 1.385 71 M HN 0.864 nan 8.290 nan 0.000 0.417 72 G N 0.953 109.778 108.800 0.041 0.000 2.198 72 G HA2 -0.248 3.644 3.960 -0.115 0.000 0.257 72 G HA3 -0.248 3.644 3.960 -0.115 0.000 0.257 72 G C 0.323 175.241 174.900 0.029 0.000 1.042 72 G CA 0.190 45.309 45.100 0.032 0.000 0.791 72 G HN 0.545 nan 8.290 nan 0.000 0.502 73 L N -1.906 119.333 121.223 0.027 0.000 3.677 73 L HA -0.122 4.149 4.340 -0.115 0.000 0.464 73 L C -1.522 175.372 176.870 0.040 0.000 1.278 73 L CA 0.529 55.385 54.840 0.027 0.000 0.806 73 L CB -1.197 40.877 42.059 0.024 0.000 1.610 73 L HN 0.404 nan 8.230 nan 0.000 0.867 74 P HA 0.117 nan 4.420 nan 0.000 0.275 74 P C -0.649 176.694 177.300 0.071 0.000 1.276 74 P CA 0.238 63.365 63.100 0.045 0.000 0.782 74 P CB 0.754 32.472 31.700 0.029 0.000 0.851 75 N N 3.381 122.149 118.700 0.114 0.000 2.455 75 N HA 0.208 4.879 4.740 -0.115 0.000 0.278 75 N C 0.293 175.929 175.510 0.211 0.000 1.291 75 N CA -0.909 52.285 53.050 0.239 0.000 0.780 75 N CB 1.326 39.994 38.487 0.302 0.000 1.520 75 N HN 0.089 nan 8.380 nan 0.000 0.486 76 L N 0.098 121.439 121.223 0.197 0.000 2.627 76 L HA 0.238 4.509 4.340 -0.115 0.000 0.233 76 L C 0.974 177.840 176.870 -0.007 0.000 1.144 76 L CA 0.396 55.158 54.840 -0.131 0.000 0.892 76 L CB -1.216 40.437 42.059 -0.675 0.000 1.039 76 L HN 0.974 nan 8.230 nan 0.000 0.442 77 G N -0.691 108.255 108.800 0.243 0.000 2.721 77 G HA2 -0.302 3.590 3.960 -0.115 0.000 0.686 77 G HA3 -0.302 3.590 3.960 -0.115 0.000 0.686 77 G C -0.073 175.073 174.900 0.410 0.000 1.236 77 G CA -0.231 45.034 45.100 0.275 0.000 0.786 77 G HN 0.054 nan 8.290 nan 0.000 0.616 78 F N 1.229 121.343 119.950 0.274 0.000 2.154 78 F HA -0.100 4.358 4.527 -0.115 0.000 0.301 78 F C 2.210 178.130 175.800 0.199 0.000 1.087 78 F CA 2.634 60.799 58.000 0.276 0.000 1.274 78 F CB -0.025 39.067 39.000 0.152 0.000 1.009 78 F HN 0.541 nan 8.300 nan 0.000 0.485 79 D N 0.223 120.671 120.400 0.079 0.000 2.106 79 D HA -0.279 4.293 4.640 -0.115 0.000 0.191 79 D C 2.100 178.311 176.300 -0.149 0.000 0.997 79 D CA 1.951 55.907 54.000 -0.074 0.000 0.834 79 D CB -1.028 39.803 40.800 0.051 0.000 0.956 79 D HN 0.402 nan 8.370 nan 0.000 0.448 80 F N 0.908 120.734 119.950 -0.206 0.000 2.046 80 F HA -0.314 4.144 4.527 -0.115 0.000 0.297 80 F C 2.272 177.910 175.800 -0.270 0.000 1.123 80 F CA 1.511 59.341 58.000 -0.282 0.000 1.199 80 F CB -0.806 37.919 39.000 -0.458 0.000 0.972 80 F HN -0.056 nan 8.300 nan 0.000 0.474 81 Y N 0.129 120.327 120.300 -0.171 0.000 2.165 81 Y HA -0.224 4.258 4.550 -0.113 0.000 0.286 81 Y C 2.315 178.033 175.900 -0.305 0.000 1.155 81 Y CA 1.585 59.550 58.100 -0.225 0.000 1.164 81 Y CB -1.339 37.141 38.460 0.033 0.000 0.978 81 Y HN 0.244 nan 8.280 nan 0.000 0.513 82 L N 0.823 121.803 121.223 -0.406 0.000 2.083 82 L HA -0.169 4.103 4.340 -0.115 0.000 0.209 82 L C 2.293 179.000 176.870 -0.272 0.000 1.083 82 L CA 1.897 56.448 54.840 -0.482 0.000 0.752 82 L CB -0.642 40.839 42.059 -0.963 0.000 0.899 82 L HN 0.175 nan 8.230 nan 0.000 0.433 83 K N -2.031 118.186 120.400 -0.304 0.000 2.211 83 K HA -0.247 4.004 4.320 -0.115 0.000 0.203 83 K C 2.159 178.615 176.600 -0.240 0.000 1.050 83 K CA 1.390 57.535 56.287 -0.236 0.000 0.945 83 K CB -0.414 31.955 32.500 -0.219 0.000 0.732 83 K HN 0.423 nan 8.250 nan 0.000 0.451 84 Y N 0.623 120.640 120.300 -0.470 0.000 2.153 84 Y HA -0.037 4.443 4.550 -0.115 0.000 0.289 84 Y C 2.057 177.888 175.900 -0.115 0.000 1.127 84 Y CA 1.542 59.420 58.100 -0.370 0.000 1.131 84 Y CB -0.618 37.552 38.460 -0.484 0.000 0.995 84 Y HN 0.121 nan 8.280 nan 0.000 0.505 85 A N -0.436 122.322 122.820 -0.103 0.000 1.972 85 A HA -0.179 4.072 4.320 -0.115 0.000 0.219 85 A C 2.408 180.044 177.584 0.087 0.000 1.169 85 A CA 2.286 54.326 52.037 0.004 0.000 0.635 85 A CB -1.196 17.875 19.000 0.119 0.000 0.810 85 A HN 0.600 nan 8.150 nan 0.000 0.446 86 S N -1.329 114.360 115.700 -0.017 0.000 2.421 86 S HA -0.024 4.377 4.470 -0.115 0.000 0.224 86 S C 1.217 175.802 174.600 -0.024 0.000 1.035 86 S CA 1.034 59.229 58.200 -0.008 0.000 0.953 86 S CB -0.056 63.121 63.200 -0.039 0.000 0.810 86 S HN 0.535 nan 8.310 nan 0.000 0.497 87 D N 0.812 121.164 120.400 -0.081 0.000 2.531 87 D HA 0.295 4.866 4.640 -0.115 0.000 0.263 87 D C 1.866 178.094 176.300 -0.119 0.000 1.057 87 D CA 0.372 54.326 54.000 -0.078 0.000 0.909 87 D CB 0.101 40.861 40.800 -0.066 0.000 1.236 87 D HN 0.334 nan 8.370 nan 0.000 0.494 88 L N 0.411 121.503 121.223 -0.219 0.000 2.307 88 L HA 0.097 4.368 4.340 -0.115 0.000 0.211 88 L C 1.092 177.693 176.870 -0.448 0.000 1.099 88 L CA 0.153 54.848 54.840 -0.241 0.000 0.816 88 L CB -0.371 41.663 42.059 -0.042 0.000 0.952 88 L HN -0.013 nan 8.230 nan 0.000 0.455 89 H N 1.239 119.718 119.070 -0.986 0.000 2.764 89 H HA 0.066 4.554 4.556 -0.114 0.000 0.341 89 H C -0.500 174.541 175.328 -0.478 0.000 1.072 89 H CA -0.362 55.123 56.048 -0.938 0.000 1.444 89 H CB 0.477 29.516 29.762 -1.205 0.000 1.458 89 H HN -0.078 nan 8.280 nan 0.000 0.572 90 D N 4.489 124.296 120.400 -0.988 0.000 2.479 90 D HA -0.017 4.554 4.640 -0.115 0.000 0.218 90 D C 0.035 175.833 176.300 -0.837 0.000 1.131 90 D CA -0.235 53.390 54.000 -0.625 0.000 0.916 90 D CB -0.221 40.374 40.800 -0.341 0.000 1.022 90 D HN 0.599 nan 8.370 nan 0.000 0.515 91 Y N 1.173 121.194 120.300 -0.465 0.000 2.651 91 Y HA -0.164 4.316 4.550 -0.116 0.000 0.296 91 Y C 2.567 178.377 175.900 -0.151 0.000 1.150 91 Y CA 0.887 58.856 58.100 -0.217 0.000 1.348 91 Y CB -0.116 38.310 38.460 -0.057 0.000 0.983 91 Y HN 0.381 nan 8.280 nan 0.000 0.555 92 S N -1.095 114.570 115.700 -0.058 0.000 2.489 92 S HA -0.062 4.339 4.470 -0.115 0.000 0.228 92 S C 1.776 176.339 174.600 -0.062 0.000 0.995 92 S CA 0.320 58.494 58.200 -0.044 0.000 0.934 92 S CB 0.072 63.244 63.200 -0.047 0.000 0.771 92 S HN 0.200 nan 8.310 nan 0.000 0.522 93 K N 1.799 122.130 120.400 -0.115 0.000 2.078 93 K HA 0.212 4.464 4.320 -0.115 0.000 0.203 93 K C 0.618 177.199 176.600 -0.031 0.000 1.043 93 K CA 1.041 57.282 56.287 -0.078 0.000 0.960 93 K CB -0.152 32.285 32.500 -0.104 0.000 0.761 93 K HN 0.784 nan 8.250 nan 0.000 0.448 94 K N -0.231 120.164 120.400 -0.008 0.000 2.639 94 K HA 0.328 4.579 4.320 -0.115 0.000 0.279 94 K C -3.299 173.380 176.600 0.132 0.000 0.976 94 K CA -1.563 54.752 56.287 0.047 0.000 0.861 94 K CB 1.499 34.042 32.500 0.072 0.000 1.436 94 K HN -0.306 nan 8.250 nan 0.000 0.400 95 P HA 0.017 nan 4.420 nan 0.000 0.266 95 P C -1.093 176.184 177.300 -0.037 0.000 1.195 95 P CA -0.391 62.698 63.100 -0.018 0.000 0.768 95 P CB 0.376 31.861 31.700 -0.359 0.000 0.838 96 L N 4.638 125.757 121.223 -0.173 0.000 2.296 96 L HA 0.563 4.835 4.340 -0.115 0.000 0.286 96 L C -1.384 175.351 176.870 -0.225 0.000 1.023 96 L CA -0.253 54.403 54.840 -0.306 0.000 0.812 96 L CB 0.232 41.860 42.059 -0.719 0.000 1.223 96 L HN 0.126 nan 8.230 nan 0.000 0.421 97 F N 5.400 125.358 119.950 0.014 0.000 2.436 97 F HA 0.517 4.975 4.527 -0.115 0.000 0.340 97 F C -0.224 175.625 175.800 0.082 0.000 1.113 97 F CA -0.417 57.641 58.000 0.096 0.000 1.022 97 F CB 1.703 40.766 39.000 0.104 0.000 1.128 97 F HN 0.358 nan 8.300 nan 0.000 0.466 98 L N 3.295 124.680 121.223 0.271 0.000 2.298 98 L HA 0.474 4.745 4.340 -0.115 0.000 0.284 98 L C -0.187 176.787 176.870 0.172 0.000 1.013 98 L CA -0.292 54.659 54.840 0.186 0.000 0.824 98 L CB 1.097 43.269 42.059 0.189 0.000 1.221 98 L HN 0.601 nan 8.230 nan 0.000 0.418 99 S N 5.665 121.419 115.700 0.092 0.000 2.489 99 S HA 0.545 4.946 4.470 -0.115 0.000 0.277 99 S C -0.356 174.252 174.600 0.014 0.000 1.230 99 S CA -0.482 57.754 58.200 0.061 0.000 1.053 99 S CB 0.329 63.541 63.200 0.020 0.000 0.955 99 S HN 0.554 nan 8.310 nan 0.000 0.488 100 I N 3.936 124.516 120.570 0.016 0.000 2.441 100 I HA 0.362 4.463 4.170 -0.115 0.000 0.295 100 I C 0.146 176.249 176.117 -0.024 0.000 0.994 100 I CA -0.378 60.919 61.300 -0.006 0.000 1.144 100 I CB 2.120 40.084 38.000 -0.059 0.000 1.314 100 I HN 0.594 nan 8.210 nan 0.000 0.445 101 S N 4.261 119.952 115.700 -0.015 0.000 2.407 101 S HA 0.366 4.767 4.470 -0.115 0.000 0.166 101 S C 0.049 174.654 174.600 0.007 0.000 1.445 101 S CA -0.536 57.660 58.200 -0.007 0.000 1.260 101 S CB 0.126 63.319 63.200 -0.012 0.000 1.401 101 S HN 0.825 nan 8.310 nan 0.000 0.379 102 G N 1.275 110.073 108.800 -0.002 0.000 2.432 102 G HA2 0.294 4.186 3.960 -0.115 0.000 0.239 102 G HA3 0.294 4.186 3.960 -0.115 0.000 0.239 102 G C 0.726 175.658 174.900 0.053 0.000 1.291 102 G CA -0.380 44.717 45.100 -0.004 0.000 0.863 102 G HN 0.662 nan 8.290 nan 0.000 0.560 103 L N 1.206 122.450 121.223 0.035 0.000 2.599 103 L HA 0.158 4.429 4.340 -0.115 0.000 0.230 103 L C 1.125 178.044 176.870 0.082 0.000 1.141 103 L CA 0.310 55.183 54.840 0.054 0.000 0.877 103 L CB -0.755 41.321 42.059 0.028 0.000 1.009 103 L HN 0.593 nan 8.230 nan 0.000 0.447 104 S N -3.089 112.642 115.700 0.051 0.000 2.579 104 S HA 0.246 4.648 4.470 -0.115 0.000 0.272 104 S C 0.192 174.657 174.600 -0.224 0.000 1.141 104 S CA -0.599 57.595 58.200 -0.009 0.000 0.843 104 S CB 2.187 65.359 63.200 -0.046 0.000 1.122 104 S HN -0.213 nan 8.310 nan 0.000 0.468 105 V N 1.214 120.834 119.914 -0.490 0.000 2.427 105 V HA -0.120 3.931 4.120 -0.115 0.000 0.248 105 V C 1.979 177.828 176.094 -0.408 0.000 1.051 105 V CA 2.522 64.332 62.300 -0.817 0.000 1.048 105 V CB -1.040 30.322 31.823 -0.770 0.000 0.666 105 V HN 0.941 nan 8.190 nan 0.000 0.456 106 E N -0.007 120.041 120.200 -0.253 0.000 2.150 106 E HA -0.192 4.090 4.350 -0.115 0.000 0.193 106 E C 2.121 178.622 176.600 -0.165 0.000 0.985 106 E CA 1.342 57.637 56.400 -0.174 0.000 0.814 106 E CB -0.259 29.371 29.700 -0.116 0.000 0.752 106 E HN 0.736 nan 8.360 nan 0.000 0.466 107 E N 0.577 120.681 120.200 -0.160 0.000 2.072 107 E HA -0.152 4.129 4.350 -0.115 0.000 0.191 107 E C 1.601 178.082 176.600 -0.198 0.000 0.985 107 E CA 0.758 57.072 56.400 -0.143 0.000 0.801 107 E CB 0.077 29.720 29.700 -0.094 0.000 0.750 107 E HN 0.173 nan 8.360 nan 0.000 0.452 108 N N 0.304 118.873 118.700 -0.218 0.000 2.120 108 N HA -0.137 4.535 4.740 -0.115 0.000 0.188 108 N C 1.927 177.269 175.510 -0.280 0.000 1.024 108 N CA 0.848 53.749 53.050 -0.249 0.000 0.852 108 N CB -0.228 38.121 38.487 -0.230 0.000 1.003 108 N HN 0.047 nan 8.380 nan 0.000 0.424 109 V N 1.735 121.498 119.914 -0.251 0.000 2.343 109 V HA -0.196 3.855 4.120 -0.115 0.000 0.247 109 V C 2.430 178.415 176.094 -0.181 0.000 1.051 109 V CA 1.744 63.922 62.300 -0.203 0.000 1.036 109 V CB -0.888 30.835 31.823 -0.166 0.000 0.654 109 V HN 0.282 nan 8.190 nan 0.000 0.451 110 A N -0.710 121.999 122.820 -0.186 0.000 1.908 110 A HA -0.260 3.992 4.320 -0.115 0.000 0.218 110 A C 2.232 179.657 177.584 -0.266 0.000 1.181 110 A CA 2.367 54.302 52.037 -0.171 0.000 0.627 110 A CB -0.422 18.490 19.000 -0.147 0.000 0.818 110 A HN 0.514 nan 8.150 nan 0.000 0.445 111 M N -0.407 118.930 119.600 -0.438 0.000 2.134 111 M HA -0.097 4.314 4.480 -0.115 0.000 0.262 111 M C 2.266 178.269 176.300 -0.494 0.000 1.076 111 M CA 1.719 56.501 55.300 -0.863 0.000 1.143 111 M CB -0.580 31.382 32.600 -1.064 0.000 1.346 111 M HN 0.424 nan 8.290 nan 0.000 0.421 112 V N -1.158 118.561 119.914 -0.325 0.000 2.568 112 V HA -0.239 3.812 4.120 -0.115 0.000 0.253 112 V C 2.074 178.223 176.094 0.092 0.000 1.072 112 V CA 1.692 63.890 62.300 -0.169 0.000 1.084 112 V CB -1.069 30.545 31.823 -0.349 0.000 0.676 112 V HN 0.404 nan 8.190 nan 0.000 0.469 113 R N 0.316 120.818 120.500 0.004 0.000 2.073 113 R HA -0.035 4.236 4.340 -0.115 0.000 0.234 113 R C 2.671 179.030 176.300 0.098 0.000 1.134 113 R CA 2.076 58.205 56.100 0.048 0.000 0.952 113 R CB -0.313 29.986 30.300 -0.001 0.000 0.850 113 R HN 0.508 nan 8.270 nan 0.000 0.433 114 R N -0.035 120.535 120.500 0.117 0.000 2.153 114 R HA -0.050 4.221 4.340 -0.115 0.000 0.218 114 R C 2.060 178.550 176.300 0.317 0.000 1.072 114 R CA 0.568 56.802 56.100 0.223 0.000 0.990 114 R CB -0.157 30.349 30.300 0.343 0.000 0.889 114 R HN 0.113 nan 8.270 nan 0.000 0.452 115 L N 0.564 122.026 121.223 0.398 0.000 2.179 115 L HA 0.116 4.388 4.340 -0.115 0.000 0.208 115 L C 2.133 179.217 176.870 0.357 0.000 1.096 115 L CA 1.270 56.371 54.840 0.434 0.000 0.779 115 L CB -0.447 41.890 42.059 0.464 0.000 0.922 115 L HN 0.073 nan 8.230 nan 0.000 0.443 116 A N 1.384 124.398 122.820 0.322 0.000 1.869 116 A HA -0.183 4.068 4.320 -0.115 0.000 0.218 116 A C 0.070 177.660 177.584 0.010 0.000 1.203 116 A CA 2.328 54.407 52.037 0.070 0.000 0.638 116 A CB -2.326 16.672 19.000 -0.004 0.000 0.831 116 A HN 0.501 nan 8.150 nan 0.000 0.450 117 P HA -0.118 nan 4.420 nan 0.000 0.215 117 P C 1.569 178.876 177.300 0.012 0.000 1.153 117 P CA 1.830 64.938 63.100 0.013 0.000 0.853 117 P CB -0.306 31.409 31.700 0.026 0.000 0.788 118 V N 0.555 120.498 119.914 0.048 0.000 2.515 118 V HA -0.166 3.885 4.120 -0.115 0.000 0.250 118 V C 2.889 179.000 176.094 0.028 0.000 1.058 118 V CA 2.021 64.341 62.300 0.033 0.000 1.064 118 V CB -1.660 30.198 31.823 0.059 0.000 0.675 118 V HN 0.114 nan 8.190 nan 0.000 0.461 119 A N -0.844 122.020 122.820 0.074 0.000 1.929 119 A HA -0.219 4.033 4.320 -0.115 0.000 0.216 119 A C 2.185 179.763 177.584 -0.010 0.000 1.176 119 A CA 1.492 53.575 52.037 0.077 0.000 0.628 119 A CB -0.382 18.716 19.000 0.164 0.000 0.816 119 A HN 0.569 nan 8.150 nan 0.000 0.444 120 Q N -0.815 118.957 119.800 -0.047 0.000 2.084 120 Q HA -0.177 4.094 4.340 -0.115 0.000 0.202 120 Q C 2.150 178.109 176.000 -0.069 0.000 0.978 120 Q CA 1.667 57.431 55.803 -0.064 0.000 0.844 120 Q CB -0.075 28.623 28.738 -0.066 0.000 0.898 120 Q HN 0.754 nan 8.270 nan 0.000 0.426 121 E N -0.020 120.136 120.200 -0.074 0.000 2.042 121 E HA -0.110 4.172 4.350 -0.115 0.000 0.189 121 E C 1.603 178.098 176.600 -0.176 0.000 0.974 121 E CA 0.685 57.024 56.400 -0.102 0.000 0.806 121 E CB 0.358 30.009 29.700 -0.082 0.000 0.769 121 E HN 0.042 nan 8.360 nan 0.000 0.451 122 K N -0.785 119.476 120.400 -0.232 0.000 2.361 122 K HA 0.059 4.311 4.320 -0.115 0.000 0.196 122 K C 1.306 177.546 176.600 -0.601 0.000 1.039 122 K CA 0.858 56.827 56.287 -0.530 0.000 1.001 122 K CB 0.581 32.732 32.500 -0.582 0.000 0.795 122 K HN 0.342 nan 8.250 nan 0.000 0.495 123 G N 1.341 110.017 108.800 -0.207 0.000 2.176 123 G HA2 -0.258 3.633 3.960 -0.115 0.000 0.253 123 G HA3 -0.258 3.633 3.960 -0.115 0.000 0.253 123 G C 0.244 175.244 174.900 0.168 0.000 0.979 123 G CA 0.335 45.457 45.100 0.037 0.000 0.641 123 G HN 0.237 nan 8.290 nan 0.000 0.530 124 V N 1.685 121.678 119.914 0.131 0.000 2.644 124 V HA 0.400 4.451 4.120 -0.115 0.000 0.305 124 V C 0.824 176.992 176.094 0.123 0.000 1.053 124 V CA 0.322 62.753 62.300 0.218 0.000 1.186 124 V CB 0.514 32.497 31.823 0.267 0.000 0.895 124 V HN 0.375 nan 8.190 nan 0.000 0.490 125 L N 7.118 128.313 121.223 -0.046 0.000 2.289 125 L HA 0.440 4.711 4.340 -0.115 0.000 0.285 125 L C -0.212 176.843 176.870 0.308 0.000 1.049 125 L CA -0.711 54.162 54.840 0.054 0.000 0.804 125 L CB 1.418 43.249 42.059 -0.379 0.000 1.195 125 L HN 0.616 nan 8.230 nan 0.000 0.428 126 L N 3.652 125.125 121.223 0.416 0.000 2.281 126 L HA 0.271 4.542 4.340 -0.115 0.000 0.285 126 L C -0.015 177.098 176.870 0.404 0.000 1.074 126 L CA 0.354 55.366 54.840 0.286 0.000 0.817 126 L CB 0.874 42.865 42.059 -0.113 0.000 1.168 126 L HN 0.613 nan 8.230 nan 0.000 0.434 127 E N 4.909 125.326 120.200 0.362 0.000 2.101 127 E HA 0.243 4.524 4.350 -0.115 0.000 0.260 127 E C -1.292 175.379 176.600 0.119 0.000 0.897 127 E CA -0.880 55.721 56.400 0.336 0.000 0.744 127 E CB 0.966 30.912 29.700 0.410 0.000 1.140 127 E HN 0.671 nan 8.360 nan 0.000 0.419 128 L N 5.139 126.398 121.223 0.059 0.000 2.361 128 L HA 0.214 4.485 4.340 -0.115 0.000 0.278 128 L C -0.398 176.464 176.870 -0.015 0.000 1.113 128 L CA 0.012 54.850 54.840 -0.002 0.000 0.849 128 L CB 0.522 42.596 42.059 0.025 0.000 1.155 128 L HN 0.419 nan 8.230 nan 0.000 0.452 129 N N 5.523 124.209 118.700 -0.024 0.000 2.415 129 N HA 0.167 4.839 4.740 -0.115 0.000 0.246 129 N C -0.281 175.179 175.510 -0.083 0.000 1.078 129 N CA 0.041 53.062 53.050 -0.047 0.000 0.942 129 N CB 0.329 38.794 38.487 -0.037 0.000 1.140 129 N HN 0.738 nan 8.380 nan 0.000 0.501 130 L N 2.079 123.223 121.223 -0.130 0.000 3.017 130 L HA 0.195 4.467 4.340 -0.115 0.000 0.255 130 L C 0.516 177.230 176.870 -0.261 0.000 1.247 130 L CA -0.045 54.666 54.840 -0.214 0.000 1.038 130 L CB 0.029 41.961 42.059 -0.213 0.000 1.380 130 L HN 0.529 nan 8.230 nan 0.000 0.548 131 S N -2.784 112.783 115.700 -0.222 0.000 3.082 131 S HA 0.060 4.462 4.470 -0.115 0.000 0.253 131 S C 0.080 174.561 174.600 -0.199 0.000 0.961 131 S CA -0.553 57.479 58.200 -0.280 0.000 1.129 131 S CB -0.382 62.641 63.200 -0.296 0.000 1.083 131 S HN 0.263 nan 8.310 nan 0.000 0.605 132 C N 5.039 124.255 119.300 -0.139 0.000 2.648 132 C HA 0.487 4.878 4.460 -0.115 0.000 0.415 132 C C -1.437 173.506 174.990 -0.079 0.000 1.366 132 C CA -0.970 57.999 59.018 -0.082 0.000 1.756 132 C CB 0.551 28.260 27.740 -0.053 0.000 2.549 132 C HN 0.524 nan 8.230 nan 0.000 0.597 133 P HA 0.185 nan 4.420 nan 0.000 0.280 133 P C -0.008 177.302 177.300 0.017 0.000 1.431 133 P CA 0.387 63.480 63.100 -0.012 0.000 1.058 133 P CB 0.154 31.862 31.700 0.014 0.000 1.521 134 N N -0.507 118.200 118.700 0.013 0.000 2.171 134 N HA 0.094 4.765 4.740 -0.115 0.000 0.212 134 N C 0.012 175.534 175.510 0.020 0.000 1.184 134 N CA 0.066 53.133 53.050 0.028 0.000 0.888 134 N CB 1.378 39.888 38.487 0.039 0.000 1.038 134 N HN -0.023 nan 8.380 nan 0.000 0.517 135 V N 3.843 123.761 119.914 0.007 0.000 2.389 135 V HA 0.224 4.275 4.120 -0.115 0.000 0.264 135 V C -2.065 174.029 176.094 0.001 0.000 1.049 135 V CA -1.479 60.825 62.300 0.006 0.000 0.932 135 V CB 0.909 32.733 31.823 0.002 0.000 1.011 135 V HN -0.080 nan 8.190 nan 0.000 0.475 136 P HA 0.079 nan 4.420 nan 0.000 0.261 136 P C 1.099 178.393 177.300 -0.010 0.000 1.173 136 P CA 1.524 64.620 63.100 -0.006 0.000 0.760 136 P CB 0.408 32.107 31.700 -0.001 0.000 0.783 137 G N 2.090 110.879 108.800 -0.019 0.000 2.220 137 G HA2 -0.317 3.575 3.960 -0.115 0.000 0.269 137 G HA3 -0.317 3.575 3.960 -0.115 0.000 0.269 137 G C 0.182 175.074 174.900 -0.014 0.000 0.977 137 G CA 0.314 45.404 45.100 -0.018 0.000 0.634 137 G HN 0.557 nan 8.290 nan 0.000 0.539 138 K N 1.403 121.795 120.400 -0.014 0.000 2.464 138 K HA 0.519 4.770 4.320 -0.115 0.000 0.252 138 K C -2.387 174.195 176.600 -0.031 0.000 1.000 138 K CA -1.773 54.504 56.287 -0.016 0.000 0.951 138 K CB 1.942 34.437 32.500 -0.008 0.000 1.183 138 K HN 0.093 nan 8.250 nan 0.000 0.445 139 P HA 0.033 nan 4.420 nan 0.000 0.272 139 P C -0.972 176.278 177.300 -0.082 0.000 1.240 139 P CA -0.548 62.532 63.100 -0.033 0.000 0.791 139 P CB 0.565 32.253 31.700 -0.019 0.000 0.978 140 Q N 0.326 120.069 119.800 -0.095 0.000 2.244 140 Q HA 0.014 4.285 4.340 -0.115 0.000 0.276 140 Q C 1.061 176.896 176.000 -0.275 0.000 1.122 140 Q CA 0.201 55.843 55.803 -0.270 0.000 0.920 140 Q CB -0.188 28.187 28.738 -0.605 0.000 1.186 140 Q HN 0.145 nan 8.270 nan 0.000 0.393 141 V N 2.281 122.004 119.914 -0.317 0.000 2.380 141 V HA -0.332 3.719 4.120 -0.115 0.000 0.251 141 V C 1.715 177.623 176.094 -0.310 0.000 1.063 141 V CA 2.268 64.333 62.300 -0.392 0.000 1.055 141 V CB -0.700 30.700 31.823 -0.705 0.000 0.657 141 V HN 0.935 nan 8.190 nan 0.000 0.455 142 A N -2.146 120.494 122.820 -0.300 0.000 2.235 142 A HA -0.046 4.205 4.320 -0.115 0.000 0.208 142 A C 1.770 179.322 177.584 -0.053 0.000 1.172 142 A CA 0.578 52.535 52.037 -0.134 0.000 0.786 142 A CB -0.487 18.447 19.000 -0.110 0.000 0.804 142 A HN 0.565 nan 8.150 nan 0.000 0.479 143 Y N -0.425 119.736 120.300 -0.231 0.000 2.482 143 Y HA 0.144 4.623 4.550 -0.118 0.000 0.270 143 Y C 0.421 175.998 175.900 -0.538 0.000 1.152 143 Y CA -0.695 57.190 58.100 -0.358 0.000 1.292 143 Y CB 0.313 38.618 38.460 -0.259 0.000 1.070 143 Y HN 0.267 nan 8.280 nan 0.000 0.528 144 D N -0.256 119.999 120.400 -0.242 0.000 2.477 144 D HA 0.086 4.657 4.640 -0.115 0.000 0.239 144 D C 0.503 176.727 176.300 -0.125 0.000 1.102 144 D CA -0.319 53.559 54.000 -0.203 0.000 0.901 144 D CB -0.008 40.734 40.800 -0.098 0.000 1.026 144 D HN -0.070 nan 8.370 nan 0.000 0.515 145 F N 1.537 121.536 119.950 0.081 0.000 2.236 145 F HA -0.108 4.353 4.527 -0.110 0.000 0.302 145 F C 2.302 178.156 175.800 0.090 0.000 1.073 145 F CA 0.896 58.949 58.000 0.087 0.000 1.336 145 F CB -0.272 38.775 39.000 0.078 0.000 1.040 145 F HN 0.462 nan 8.300 nan 0.000 0.507 146 E N 0.048 120.385 120.200 0.228 0.000 2.086 146 E HA -0.053 4.229 4.350 -0.115 0.000 0.190 146 E C 2.366 179.063 176.600 0.161 0.000 0.975 146 E CA 0.772 57.280 56.400 0.180 0.000 0.813 146 E CB -0.123 29.658 29.700 0.135 0.000 0.768 146 E HN 0.223 nan 8.360 nan 0.000 0.457 147 A N 1.568 124.458 122.820 0.117 0.000 1.902 147 A HA -0.184 4.067 4.320 -0.115 0.000 0.217 147 A C 2.241 179.910 177.584 0.142 0.000 1.181 147 A CA 1.649 53.765 52.037 0.133 0.000 0.623 147 A CB -0.648 18.373 19.000 0.035 0.000 0.818 147 A HN 0.501 nan 8.150 nan 0.000 0.443 148 M N -0.891 118.743 119.600 0.057 0.000 2.117 148 M HA -0.165 4.246 4.480 -0.115 0.000 0.262 148 M C 2.286 178.667 176.300 0.135 0.000 1.065 148 M CA 2.029 57.353 55.300 0.040 0.000 1.114 148 M CB -0.201 32.459 32.600 0.100 0.000 1.361 148 M HN 0.439 nan 8.290 nan 0.000 0.408 149 R N -0.501 120.128 120.500 0.216 0.000 2.070 149 R HA -0.138 4.133 4.340 -0.115 0.000 0.233 149 R C 1.855 178.302 176.300 0.245 0.000 1.137 149 R CA 2.368 58.650 56.100 0.303 0.000 0.945 149 R CB -0.639 29.847 30.300 0.309 0.000 0.845 149 R HN 0.422 nan 8.270 nan 0.000 0.430 150 T N 0.086 114.768 114.554 0.214 0.000 2.720 150 T HA -0.180 4.101 4.350 -0.115 0.000 0.268 150 T C 1.557 176.323 174.700 0.110 0.000 1.037 150 T CA 1.600 63.798 62.100 0.164 0.000 1.144 150 T CB -0.428 68.532 68.868 0.153 0.000 0.864 150 T HN 0.367 nan 8.240 nan 0.000 0.444 151 Y N 0.963 121.232 120.300 -0.051 0.000 2.224 151 Y HA -0.039 4.442 4.550 -0.114 0.000 0.289 151 Y C 2.190 177.979 175.900 -0.185 0.000 1.146 151 Y CA 0.770 58.808 58.100 -0.104 0.000 1.182 151 Y CB -0.265 38.138 38.460 -0.096 0.000 0.983 151 Y HN 0.150 nan 8.280 nan 0.000 0.524 152 L N -0.784 120.337 121.223 -0.169 0.000 2.240 152 L HA -0.158 4.113 4.340 -0.115 0.000 0.211 152 L C 2.191 178.723 176.870 -0.563 0.000 1.106 152 L CA 0.798 55.294 54.840 -0.573 0.000 0.793 152 L CB -0.446 40.806 42.059 -1.346 0.000 0.927 152 L HN 0.274 nan 8.230 nan 0.000 0.446 153 Q N -0.354 119.341 119.800 -0.175 0.000 2.016 153 Q HA -0.187 4.085 4.340 -0.115 0.000 0.200 153 Q C 2.306 178.355 176.000 0.082 0.000 0.978 153 Q CA 1.201 57.147 55.803 0.239 0.000 0.833 153 Q CB -0.050 28.859 28.738 0.286 0.000 0.895 153 Q HN 0.475 nan 8.270 nan 0.000 0.427 154 Q N 0.034 119.828 119.800 -0.010 0.000 2.061 154 Q HA -0.146 4.125 4.340 -0.115 0.000 0.204 154 Q C 2.317 178.257 176.000 -0.101 0.000 0.984 154 Q CA 1.357 57.121 55.803 -0.065 0.000 0.846 154 Q CB -0.319 28.335 28.738 -0.140 0.000 0.902 154 Q HN 0.246 nan 8.270 nan 0.000 0.421 155 V N 0.799 120.613 119.914 -0.166 0.000 2.295 155 V HA -0.226 3.825 4.120 -0.115 0.000 0.246 155 V C 2.383 178.358 176.094 -0.197 0.000 1.049 155 V CA 1.884 64.015 62.300 -0.282 0.000 1.024 155 V CB -0.625 30.923 31.823 -0.458 0.000 0.648 155 V HN 0.288 nan 8.190 nan 0.000 0.447 156 S N -0.339 115.350 115.700 -0.017 0.000 2.383 156 S HA -0.159 4.242 4.470 -0.115 0.000 0.229 156 S C 1.866 176.561 174.600 0.158 0.000 1.030 156 S CA 1.598 59.935 58.200 0.228 0.000 1.002 156 S CB -0.328 63.101 63.200 0.382 0.000 0.829 156 S HN 0.491 nan 8.310 nan 0.000 0.467 157 L N 0.773 122.054 121.223 0.096 0.000 2.044 157 L HA -0.036 4.236 4.340 -0.115 0.000 0.205 157 L C 2.441 179.337 176.870 0.043 0.000 1.075 157 L CA 1.429 56.312 54.840 0.072 0.000 0.747 157 L CB -0.598 41.494 42.059 0.054 0.000 0.903 157 L HN 0.370 nan 8.230 nan 0.000 0.435 158 A N -1.752 121.077 122.820 0.014 0.000 2.067 158 A HA -0.225 4.026 4.320 -0.115 0.000 0.217 158 A C 1.891 179.518 177.584 0.070 0.000 1.156 158 A CA 0.946 52.989 52.037 0.011 0.000 0.683 158 A CB -0.485 18.491 19.000 -0.039 0.000 0.808 158 A HN 0.588 nan 8.150 nan 0.000 0.455 159 Y N -0.428 119.806 120.300 -0.109 0.000 2.301 159 Y HA 0.301 4.781 4.550 -0.116 0.000 0.295 159 Y C 1.920 177.812 175.900 -0.014 0.000 1.126 159 Y CA 0.747 58.786 58.100 -0.102 0.000 1.154 159 Y CB -0.341 37.970 38.460 -0.249 0.000 1.075 159 Y HN 0.443 nan 8.280 nan 0.000 0.534 160 G N 0.921 109.756 108.800 0.059 0.000 2.180 160 G HA2 -0.288 3.603 3.960 -0.115 0.000 0.263 160 G HA3 -0.288 3.603 3.960 -0.115 0.000 0.263 160 G C -0.096 174.773 174.900 -0.051 0.000 0.989 160 G CA 0.844 45.951 45.100 0.012 0.000 0.692 160 G HN 0.368 nan 8.290 nan 0.000 0.526 161 L N -0.840 120.299 121.223 -0.139 0.000 2.309 161 L HA 0.526 4.797 4.340 -0.115 0.000 0.261 161 L C -2.326 174.691 176.870 0.245 0.000 1.021 161 L CA -2.774 51.983 54.840 -0.140 0.000 0.823 161 L CB 2.155 43.871 42.059 -0.573 0.000 1.366 161 L HN -0.231 nan 8.230 nan 0.000 0.423 162 P HA 0.104 nan 4.420 nan 0.000 0.265 162 P C -1.288 176.331 177.300 0.532 0.000 1.193 162 P CA 0.401 63.684 63.100 0.305 0.000 0.765 162 P CB 0.219 32.055 31.700 0.227 0.000 0.823 163 F N 0.270 120.329 119.950 0.181 0.000 2.773 163 F HA 0.814 5.276 4.527 -0.108 0.000 0.314 163 F C -0.595 174.958 175.800 -0.412 0.000 1.160 163 F CA -0.951 57.095 58.000 0.077 0.000 0.920 163 F CB 0.736 39.778 39.000 0.070 0.000 1.323 163 F HN 0.392 nan 8.300 nan 0.000 0.457 164 G N 0.171 108.416 108.800 -0.925 0.000 2.788 164 G HA2 0.683 4.575 3.960 -0.115 0.000 0.293 164 G HA3 0.683 4.575 3.960 -0.115 0.000 0.293 164 G C -2.218 172.169 174.900 -0.855 0.000 1.305 164 G CA -1.256 42.601 45.100 -2.072 0.000 1.005 164 G HN 0.776 nan 8.290 nan 0.000 0.496 165 V N 0.238 119.730 119.914 -0.703 0.000 2.638 165 V HA 0.416 4.467 4.120 -0.115 0.000 0.306 165 V C -0.474 175.507 176.094 -0.188 0.000 1.052 165 V CA -1.035 61.093 62.300 -0.286 0.000 0.885 165 V CB 1.836 33.517 31.823 -0.237 0.000 0.999 165 V HN 0.691 nan 8.190 nan 0.000 0.424 166 K N 5.600 125.944 120.400 -0.092 0.000 2.262 166 K HA 0.394 4.645 4.320 -0.115 0.000 0.288 166 K C -0.226 176.302 176.600 -0.121 0.000 1.090 166 K CA -0.059 56.191 56.287 -0.060 0.000 0.918 166 K CB 0.116 32.599 32.500 -0.027 0.000 1.139 166 K HN 0.470 nan 8.250 nan 0.000 0.462 167 M N 6.371 125.883 119.600 -0.146 0.000 2.250 167 M HA 0.294 4.705 4.480 -0.115 0.000 0.344 167 M C -2.088 174.089 176.300 -0.205 0.000 1.150 167 M CA -2.578 52.610 55.300 -0.187 0.000 1.147 167 M CB 0.755 33.199 32.600 -0.260 0.000 1.498 167 M HN 0.445 nan 8.290 nan 0.000 0.461 168 P HA 0.357 nan 4.420 nan 0.000 0.284 168 P C -2.794 174.267 177.300 -0.399 0.000 1.258 168 P CA -1.661 61.170 63.100 -0.448 0.000 0.824 168 P CB 0.297 31.417 31.700 -0.966 0.000 1.038 169 P HA 0.163 nan 4.420 nan 0.000 0.276 169 P C -1.074 175.993 177.300 -0.388 0.000 1.230 169 P CA 0.263 63.252 63.100 -0.186 0.000 0.776 169 P CB 0.248 31.864 31.700 -0.140 0.000 0.888 170 Y N 1.448 121.690 120.300 -0.098 0.000 2.457 170 Y HA 0.398 4.881 4.550 -0.112 0.000 0.333 170 Y C 0.933 176.392 175.900 -0.735 0.000 1.119 170 Y CA -0.440 57.547 58.100 -0.187 0.000 1.143 170 Y CB 1.129 39.547 38.460 -0.070 0.000 1.230 170 Y HN 0.230 nan 8.280 nan 0.000 0.469 171 F N -0.643 119.327 119.950 0.034 0.000 2.772 171 F HA 0.225 4.688 4.527 -0.108 0.000 0.316 171 F C -0.157 175.548 175.800 -0.158 0.000 1.114 171 F CA -0.471 57.514 58.000 -0.026 0.000 1.191 171 F CB 0.751 39.773 39.000 0.037 0.000 1.065 171 F HN 0.345 nan 8.300 nan 0.000 0.534 172 D N 0.751 121.008 120.400 -0.237 0.000 2.629 172 D HA 0.269 4.841 4.640 -0.115 0.000 0.250 172 D C 1.206 177.183 176.300 -0.538 0.000 1.126 172 D CA -0.209 53.564 54.000 -0.379 0.000 0.852 172 D CB 1.635 41.980 40.800 -0.760 0.000 1.335 172 D HN -0.161 nan 8.370 nan 0.000 0.518 173 I N 2.737 123.155 120.570 -0.253 0.000 2.151 173 I HA -0.273 3.828 4.170 -0.115 0.000 0.243 173 I C 2.370 178.428 176.117 -0.098 0.000 1.080 173 I CA 1.275 62.557 61.300 -0.031 0.000 1.339 173 I CB -1.440 36.589 38.000 0.048 0.000 1.039 173 I HN 0.515 nan 8.210 nan 0.000 0.409 174 A N -0.003 122.712 122.820 -0.175 0.000 1.940 174 A HA -0.246 4.005 4.320 -0.115 0.000 0.219 174 A C 2.163 179.699 177.584 -0.081 0.000 1.176 174 A CA 1.777 53.738 52.037 -0.128 0.000 0.631 174 A CB -1.197 17.728 19.000 -0.125 0.000 0.814 174 A HN 0.578 nan 8.150 nan 0.000 0.446 175 H N -2.369 116.622 119.070 -0.131 0.000 2.357 175 H HA -0.094 4.392 4.556 -0.116 0.000 0.301 175 H C 1.877 176.973 175.328 -0.386 0.000 1.082 175 H CA 1.188 57.166 56.048 -0.117 0.000 1.342 175 H CB -0.182 29.614 29.762 0.057 0.000 1.389 175 H HN 0.525 nan 8.280 nan 0.000 0.511 176 F N 1.525 121.352 119.950 -0.205 0.000 2.095 176 F HA -0.215 4.256 4.527 -0.093 0.000 0.298 176 F C 2.116 177.630 175.800 -0.476 0.000 1.104 176 F CA 1.159 58.865 58.000 -0.491 0.000 1.232 176 F CB -0.596 38.145 39.000 -0.431 0.000 0.987 176 F HN 0.152 nan 8.300 nan 0.000 0.475 177 D N -0.626 119.711 120.400 -0.106 0.000 2.097 177 D HA -0.129 4.442 4.640 -0.115 0.000 0.195 177 D C 2.295 178.464 176.300 -0.218 0.000 0.989 177 D CA 2.005 55.916 54.000 -0.148 0.000 0.827 177 D CB -0.868 39.869 40.800 -0.106 0.000 0.966 177 D HN 0.219 nan 8.370 nan 0.000 0.456 178 T N 0.663 115.012 114.554 -0.342 0.000 2.770 178 T HA -0.020 4.261 4.350 -0.115 0.000 0.263 178 T C 2.064 176.364 174.700 -0.668 0.000 1.039 178 T CA 1.323 63.072 62.100 -0.585 0.000 1.142 178 T CB -0.329 67.989 68.868 -0.917 0.000 0.868 178 T HN 0.179 nan 8.240 nan 0.000 0.435 179 A N 1.710 124.149 122.820 -0.636 0.000 1.908 179 A HA 0.047 4.298 4.320 -0.115 0.000 0.218 179 A C 2.641 180.314 177.584 0.148 0.000 1.181 179 A CA 2.020 53.998 52.037 -0.098 0.000 0.627 179 A CB -1.177 17.855 19.000 0.053 0.000 0.818 179 A HN 0.513 nan 8.150 nan 0.000 0.445 180 A N -0.302 122.607 122.820 0.148 0.000 1.902 180 A HA 0.177 4.429 4.320 -0.115 0.000 0.217 180 A C 2.508 180.119 177.584 0.045 0.000 1.181 180 A CA 2.045 54.186 52.037 0.173 0.000 0.623 180 A CB -1.022 17.978 19.000 0.001 0.000 0.818 180 A HN 1.120 nan 8.150 nan 0.000 0.443 181 A N -0.572 122.214 122.820 -0.056 0.000 1.908 181 A HA -0.038 4.213 4.320 -0.115 0.000 0.218 181 A C 2.237 179.808 177.584 -0.022 0.000 1.181 181 A CA 1.954 53.950 52.037 -0.069 0.000 0.627 181 A CB -0.854 18.069 19.000 -0.129 0.000 0.818 181 A HN 0.391 nan 8.150 nan 0.000 0.445 182 V N -0.167 119.754 119.914 0.012 0.000 2.323 182 V HA -0.200 3.852 4.120 -0.115 0.000 0.244 182 V C 2.554 178.802 176.094 0.257 0.000 1.041 182 V CA 1.735 64.121 62.300 0.143 0.000 1.025 182 V CB -0.739 31.211 31.823 0.212 0.000 0.656 182 V HN 0.558 nan 8.190 nan 0.000 0.451 183 L N 0.306 121.657 121.223 0.213 0.000 1.989 183 L HA -0.208 4.063 4.340 -0.115 0.000 0.211 183 L C 2.386 179.368 176.870 0.185 0.000 1.071 183 L CA 1.675 56.645 54.840 0.216 0.000 0.749 183 L CB -0.832 41.307 42.059 0.133 0.000 0.890 183 L HN 0.359 nan 8.230 nan 0.000 0.431 184 N N -0.074 118.677 118.700 0.084 0.000 2.430 184 N HA -0.233 4.438 4.740 -0.115 0.000 0.186 184 N C 1.662 177.138 175.510 -0.056 0.000 1.032 184 N CA 1.000 54.058 53.050 0.013 0.000 0.893 184 N CB -0.170 38.310 38.487 -0.011 0.000 0.957 184 N HN 0.494 nan 8.380 nan 0.000 0.442 185 E N -0.241 119.875 120.200 -0.140 0.000 2.152 185 E HA -0.089 4.193 4.350 -0.115 0.000 0.192 185 E C -0.494 175.788 176.600 -0.529 0.000 0.983 185 E CA 0.440 56.591 56.400 -0.414 0.000 0.818 185 E CB 0.100 29.377 29.700 -0.704 0.000 0.758 185 E HN 0.153 nan 8.360 nan 0.000 0.467 186 F N 1.514 121.458 119.950 -0.010 0.000 2.371 186 F HA 0.256 4.712 4.527 -0.118 0.000 0.363 186 F C -1.492 174.276 175.800 -0.054 0.000 1.122 186 F CA -2.481 55.511 58.000 -0.012 0.000 1.129 186 F CB 1.356 40.355 39.000 -0.002 0.000 1.173 186 F HN -0.022 nan 8.300 nan 0.000 0.489 187 P HA -0.106 nan 4.420 nan 0.000 0.225 187 P C 1.427 178.745 177.300 0.030 0.000 1.156 187 P CA 1.147 64.269 63.100 0.037 0.000 0.787 187 P CB 0.474 32.192 31.700 0.030 0.000 0.802 188 L N -0.567 120.699 121.223 0.072 0.000 2.291 188 L HA -0.008 4.263 4.340 -0.115 0.000 0.214 188 L C 1.012 177.722 176.870 -0.267 0.000 1.120 188 L CA 0.480 55.351 54.840 0.051 0.000 0.799 188 L CB -0.458 41.774 42.059 0.289 0.000 0.925 188 L HN -0.237 nan 8.230 nan 0.000 0.446 189 V N 1.950 121.601 119.914 -0.438 0.000 2.341 189 V HA -0.015 4.036 4.120 -0.115 0.000 0.248 189 V C 1.089 176.957 176.094 -0.377 0.000 1.107 189 V CA 0.181 62.037 62.300 -0.741 0.000 1.069 189 V CB 0.163 31.648 31.823 -0.562 0.000 1.177 189 V HN 0.248 nan 8.190 nan 0.000 0.492 190 K N 3.799 124.021 120.400 -0.296 0.000 2.418 190 K HA 0.161 4.412 4.320 -0.115 0.000 0.195 190 K C 0.108 176.693 176.600 -0.024 0.000 1.035 190 K CA 0.577 56.823 56.287 -0.068 0.000 1.003 190 K CB -0.022 32.532 32.500 0.090 0.000 0.793 190 K HN 0.685 nan 8.250 nan 0.000 0.494 191 F N -1.463 118.312 119.950 -0.291 0.000 2.641 191 F HA 0.514 4.969 4.527 -0.120 0.000 0.308 191 F C -1.075 174.477 175.800 -0.414 0.000 1.105 191 F CA -1.972 55.765 58.000 -0.438 0.000 0.964 191 F CB 1.147 39.612 39.000 -0.892 0.000 1.294 191 F HN -0.274 nan 8.300 nan 0.000 0.442 192 V N -0.017 119.787 119.914 -0.183 0.000 2.483 192 V HA 0.660 4.711 4.120 -0.115 0.000 0.297 192 V C -0.503 175.563 176.094 -0.046 0.000 1.027 192 V CA -0.639 61.534 62.300 -0.212 0.000 0.855 192 V CB 0.855 32.522 31.823 -0.260 0.000 0.995 192 V HN 0.924 nan 8.190 nan 0.000 0.424 193 T N 4.422 118.984 114.554 0.012 0.000 2.728 193 T HA 0.415 4.696 4.350 -0.115 0.000 0.296 193 T C -0.158 174.552 174.700 0.016 0.000 0.940 193 T CA -0.020 62.136 62.100 0.093 0.000 1.013 193 T CB 0.300 69.262 68.868 0.156 0.000 0.912 193 T HN 0.916 nan 8.240 nan 0.000 0.484 194 C N 4.744 124.078 119.300 0.056 0.000 2.319 194 C HA 0.828 5.219 4.460 -0.115 0.000 0.323 194 C C 0.508 175.572 174.990 0.124 0.000 1.277 194 C CA -0.907 58.154 59.018 0.071 0.000 1.517 194 C CB -0.535 27.286 27.740 0.135 0.000 2.206 194 C HN 0.837 nan 8.230 nan 0.000 0.486 195 V N 1.498 121.478 119.914 0.109 0.000 3.156 195 V HA 0.709 4.760 4.120 -0.115 0.000 0.310 195 V C -0.605 175.511 176.094 0.036 0.000 1.234 195 V CA -0.619 61.715 62.300 0.056 0.000 1.065 195 V CB 1.629 33.494 31.823 0.071 0.000 1.088 195 V HN 0.717 nan 8.190 nan 0.000 0.451 196 N N 0.146 118.842 118.700 -0.007 0.000 2.418 196 N HA 0.350 5.021 4.740 -0.115 0.000 0.283 196 N C 0.194 175.724 175.510 0.035 0.000 1.267 196 N CA -0.076 52.970 53.050 -0.007 0.000 0.975 196 N CB 1.445 39.893 38.487 -0.064 0.000 1.167 196 N HN 0.894 nan 8.380 nan 0.000 0.581 197 S N -0.189 115.536 115.700 0.042 0.000 2.558 197 S HA 0.010 4.411 4.470 -0.115 0.000 0.291 197 S C 0.099 174.761 174.600 0.102 0.000 1.306 197 S CA -0.446 57.800 58.200 0.076 0.000 1.056 197 S CB 0.332 63.571 63.200 0.065 0.000 0.836 197 S HN 0.315 nan 8.310 nan 0.000 0.504 198 V N 4.018 124.021 119.914 0.148 0.000 2.400 198 V HA 0.109 4.161 4.120 -0.115 0.000 0.263 198 V C 1.394 177.568 176.094 0.133 0.000 1.026 198 V CA -0.017 62.410 62.300 0.212 0.000 1.077 198 V CB -0.804 31.154 31.823 0.225 0.000 1.054 198 V HN 0.987 nan 8.190 nan 0.000 0.477 199 G N 4.786 113.686 108.800 0.167 0.000 2.321 199 G HA2 0.047 3.938 3.960 -0.115 0.000 0.237 199 G HA3 0.047 3.938 3.960 -0.115 0.000 0.237 199 G C 0.576 175.532 174.900 0.093 0.000 1.282 199 G CA -0.109 45.067 45.100 0.126 0.000 0.886 199 G HN 0.919 nan 8.290 nan 0.000 0.528 200 N N -0.052 118.708 118.700 0.100 0.000 2.740 200 N HA -0.145 4.527 4.740 -0.115 0.000 0.248 200 N C 0.965 176.513 175.510 0.064 0.000 1.062 200 N CA 1.049 54.209 53.050 0.183 0.000 0.704 200 N CB -1.127 37.523 38.487 0.272 0.000 0.968 200 N HN 1.000 nan 8.380 nan 0.000 0.547 201 G N -0.040 108.714 108.800 -0.076 0.000 2.636 201 G HA2 0.392 4.284 3.960 -0.115 0.000 0.246 201 G HA3 0.392 4.284 3.960 -0.115 0.000 0.246 201 G C -0.005 174.673 174.900 -0.370 0.000 1.216 201 G CA -0.299 44.670 45.100 -0.218 0.000 0.854 201 G HN 0.225 nan 8.290 nan 0.000 0.572 202 L N 1.765 122.723 121.223 -0.441 0.000 2.377 202 L HA 0.483 4.754 4.340 -0.115 0.000 0.270 202 L C -0.435 176.242 176.870 -0.322 0.000 0.991 202 L CA -0.651 53.867 54.840 -0.536 0.000 0.851 202 L CB 1.846 43.452 42.059 -0.755 0.000 1.218 202 L HN 0.245 nan 8.230 nan 0.000 0.420 203 V N 6.711 126.476 119.914 -0.249 0.000 2.383 203 V HA 0.466 4.517 4.120 -0.115 0.000 0.275 203 V C 0.254 176.274 176.094 -0.124 0.000 1.036 203 V CA -0.205 62.000 62.300 -0.157 0.000 0.889 203 V CB 1.195 32.948 31.823 -0.116 0.000 0.985 203 V HN 0.580 nan 8.190 nan 0.000 0.459 204 I N 3.613 124.125 120.570 -0.096 0.000 2.474 204 I HA 0.392 4.493 4.170 -0.115 0.000 0.294 204 I C -0.425 175.667 176.117 -0.042 0.000 1.005 204 I CA -0.615 60.645 61.300 -0.068 0.000 1.113 204 I CB 2.132 40.094 38.000 -0.064 0.000 1.289 204 I HN 0.538 nan 8.210 nan 0.000 0.436 205 D N 4.103 124.484 120.400 -0.031 0.000 2.295 205 D HA 0.404 4.975 4.640 -0.115 0.000 0.248 205 D C 0.862 177.152 176.300 -0.017 0.000 1.154 205 D CA -0.179 53.809 54.000 -0.020 0.000 0.857 205 D CB 1.838 42.628 40.800 -0.016 0.000 1.117 205 D HN 0.619 nan 8.370 nan 0.000 0.468 206 A N 3.940 126.752 122.820 -0.014 0.000 1.908 206 A HA -0.205 4.046 4.320 -0.115 0.000 0.218 206 A C 1.915 179.494 177.584 -0.009 0.000 1.181 206 A CA 1.895 53.925 52.037 -0.012 0.000 0.627 206 A CB -0.664 18.330 19.000 -0.010 0.000 0.818 206 A HN 0.790 nan 8.150 nan 0.000 0.445 207 E N 0.525 120.721 120.200 -0.007 0.000 2.017 207 E HA -0.187 4.095 4.350 -0.115 0.000 0.193 207 E C 2.093 178.690 176.600 -0.005 0.000 0.997 207 E CA 2.113 58.509 56.400 -0.005 0.000 0.804 207 E CB -0.245 29.453 29.700 -0.004 0.000 0.757 207 E HN 0.655 nan 8.360 nan 0.000 0.448 208 S N -0.401 115.296 115.700 -0.005 0.000 2.489 208 S HA -0.058 4.343 4.470 -0.115 0.000 0.228 208 S C 0.508 175.105 174.600 -0.005 0.000 0.995 208 S CA 0.805 59.002 58.200 -0.004 0.000 0.934 208 S CB -0.245 62.953 63.200 -0.004 0.000 0.771 208 S HN 0.466 nan 8.310 nan 0.000 0.522 209 E N 0.147 120.342 120.200 -0.008 0.000 2.791 209 E HA -0.173 4.109 4.350 -0.115 0.000 0.271 209 E C -0.179 176.415 176.600 -0.009 0.000 1.044 209 E CA 0.721 57.116 56.400 -0.009 0.000 0.814 209 E CB -1.954 27.742 29.700 -0.006 0.000 1.400 209 E HN 0.525 nan 8.360 nan 0.000 0.423 210 S N -0.110 115.583 115.700 -0.011 0.000 2.600 210 S HA 0.597 4.999 4.470 -0.115 0.000 0.300 210 S C 0.015 174.603 174.600 -0.020 0.000 1.087 210 S CA -0.371 57.823 58.200 -0.010 0.000 0.965 210 S CB 1.726 64.924 63.200 -0.004 0.000 1.089 210 S HN 0.449 nan 8.310 nan 0.000 0.496 211 V N 3.201 123.103 119.914 -0.020 0.000 2.811 211 V HA 0.327 4.379 4.120 -0.115 0.000 0.302 211 V C 1.557 177.634 176.094 -0.029 0.000 1.063 211 V CA 0.243 62.520 62.300 -0.038 0.000 1.088 211 V CB 0.557 32.360 31.823 -0.034 0.000 0.982 211 V HN 0.964 nan 8.190 nan 0.000 0.485 212 V N 2.583 122.472 119.914 -0.042 0.000 2.871 212 V HA 0.139 4.190 4.120 -0.115 0.000 0.256 212 V C 0.944 177.025 176.094 -0.021 0.000 1.082 212 V CA 1.288 63.569 62.300 -0.032 0.000 1.105 212 V CB -1.252 30.544 31.823 -0.046 0.000 0.713 212 V HN 0.878 nan 8.190 nan 0.000 0.473 213 I N -2.565 117.993 120.570 -0.020 0.000 2.603 213 I HA 0.517 4.619 4.170 -0.115 0.000 0.300 213 I C 1.056 177.185 176.117 0.020 0.000 1.017 213 I CA -0.911 60.391 61.300 0.002 0.000 1.098 213 I CB 2.033 40.034 38.000 0.002 0.000 1.279 213 I HN -0.097 nan 8.210 nan 0.000 0.437 214 K N 3.127 123.544 120.400 0.029 0.000 2.076 214 K HA 0.213 4.464 4.320 -0.115 0.000 0.204 214 K C -1.503 175.124 176.600 0.044 0.000 1.051 214 K CA 0.333 56.641 56.287 0.034 0.000 0.949 214 K CB -0.871 31.647 32.500 0.030 0.000 0.726 214 K HN 0.536 nan 8.250 nan 0.000 0.443 215 P HA -0.011 nan 4.420 nan 0.000 0.269 215 P C -1.139 176.208 177.300 0.078 0.000 1.215 215 P CA 0.445 63.577 63.100 0.053 0.000 0.780 215 P CB 0.441 32.172 31.700 0.052 0.000 0.898 216 K N 2.047 122.486 120.400 0.066 0.000 3.311 216 K HA -0.286 3.966 4.320 -0.115 0.000 0.270 216 K C -0.009 176.694 176.600 0.172 0.000 0.927 216 K CA 0.579 56.911 56.287 0.076 0.000 0.706 216 K CB -1.717 30.831 32.500 0.080 0.000 1.418 216 K HN 0.527 nan 8.250 nan 0.000 0.459 217 Q N -2.513 117.367 119.800 0.133 0.000 2.436 217 Q HA -0.332 3.939 4.340 -0.115 0.000 0.264 217 Q C 0.951 177.097 176.000 0.243 0.000 1.093 217 Q CA 0.989 56.899 55.803 0.178 0.000 0.994 217 Q CB -1.692 27.156 28.738 0.183 0.000 1.434 217 Q HN 0.984 nan 8.270 nan 0.000 0.520 218 G N -1.505 107.399 108.800 0.173 0.000 2.195 218 G HA2 -0.290 3.601 3.960 -0.115 0.000 0.224 218 G HA3 -0.290 3.601 3.960 -0.115 0.000 0.224 218 G C -0.162 174.732 174.900 -0.010 0.000 0.990 218 G CA -0.110 45.019 45.100 0.049 0.000 0.639 218 G HN 0.266 nan 8.290 nan 0.000 0.514 219 F N 1.983 121.918 119.950 -0.025 0.000 2.472 219 F HA 0.573 5.030 4.527 -0.115 0.000 0.364 219 F C 1.123 176.909 175.800 -0.024 0.000 1.090 219 F CA 0.471 58.453 58.000 -0.030 0.000 1.188 219 F CB 1.379 40.363 39.000 -0.027 0.000 1.105 219 F HN 0.338 nan 8.300 nan 0.000 0.536 220 G N 1.272 110.105 108.800 0.056 0.000 2.708 220 G HA2 0.543 4.435 3.960 -0.115 0.000 0.289 220 G HA3 0.543 4.435 3.960 -0.115 0.000 0.289 220 G C -0.674 174.238 174.900 0.020 0.000 1.416 220 G CA -0.777 44.349 45.100 0.043 0.000 0.829 220 G HN 0.818 nan 8.290 nan 0.000 0.480 221 G N -0.761 108.061 108.800 0.035 0.000 2.442 221 G HA2 0.475 4.366 3.960 -0.115 0.000 0.249 221 G HA3 0.475 4.366 3.960 -0.115 0.000 0.249 221 G C -0.032 174.879 174.900 0.018 0.000 1.263 221 G CA -0.302 44.821 45.100 0.039 0.000 0.846 221 G HN 0.545 nan 8.290 nan 0.000 0.555 222 L N 1.631 122.863 121.223 0.015 0.000 2.325 222 L HA 0.708 4.979 4.340 -0.115 0.000 0.279 222 L C 0.878 177.813 176.870 0.109 0.000 1.054 222 L CA -0.469 54.372 54.840 0.001 0.000 0.804 222 L CB 1.666 43.663 42.059 -0.104 0.000 1.200 222 L HN 0.680 nan 8.230 nan 0.000 0.436 223 G N 0.257 109.163 108.800 0.176 0.000 2.725 223 G HA2 0.689 4.581 3.960 -0.115 0.000 0.288 223 G HA3 0.689 4.581 3.960 -0.115 0.000 0.288 223 G C -0.406 174.674 174.900 0.299 0.000 1.399 223 G CA -0.113 45.114 45.100 0.213 0.000 0.859 223 G HN 0.959 nan 8.290 nan 0.000 0.479 224 G N -0.195 108.779 108.800 0.290 0.000 2.527 224 G HA2 -0.209 3.682 3.960 -0.115 0.000 0.227 224 G HA3 -0.209 3.682 3.960 -0.115 0.000 0.227 224 G C 1.076 176.208 174.900 0.387 0.000 1.291 224 G CA 0.432 45.793 45.100 0.434 0.000 0.904 224 G HN 0.858 nan 8.290 nan 0.000 0.577 225 K N -0.662 119.852 120.400 0.189 0.000 2.127 225 K HA -0.186 4.065 4.320 -0.115 0.000 0.208 225 K C 2.132 178.742 176.600 0.016 0.000 1.047 225 K CA 2.269 58.520 56.287 -0.060 0.000 0.927 225 K CB -0.265 32.022 32.500 -0.354 0.000 0.716 225 K HN 0.484 nan 8.250 nan 0.000 0.450 226 Y N 1.243 121.585 120.300 0.070 0.000 2.102 226 Y HA -0.208 4.272 4.550 -0.116 0.000 0.280 226 Y C 2.128 178.088 175.900 0.100 0.000 1.178 226 Y CA 1.474 59.614 58.100 0.067 0.000 1.146 226 Y CB -0.516 37.981 38.460 0.063 0.000 0.968 226 Y HN 0.177 nan 8.280 nan 0.000 0.504 227 I N -2.670 118.091 120.570 0.319 0.000 3.875 227 I HA 0.137 4.239 4.170 -0.115 0.000 0.329 227 I C 1.575 177.821 176.117 0.214 0.000 1.295 227 I CA 0.065 61.522 61.300 0.260 0.000 1.129 227 I CB -0.748 37.406 38.000 0.255 0.000 1.008 227 I HN 0.028 nan 8.210 nan 0.000 0.413 228 L N 2.556 123.894 121.223 0.192 0.000 1.990 228 L HA 0.012 4.283 4.340 -0.115 0.000 0.213 228 L C -0.452 176.467 176.870 0.081 0.000 1.072 228 L CA 2.444 57.375 54.840 0.151 0.000 0.755 228 L CB -1.971 40.168 42.059 0.134 0.000 0.889 228 L HN 0.172 nan 8.230 nan 0.000 0.432 229 P HA -0.115 nan 4.420 nan 0.000 0.216 229 P C 1.613 178.969 177.300 0.093 0.000 1.150 229 P CA 1.923 65.065 63.100 0.071 0.000 0.837 229 P CB -0.160 31.595 31.700 0.092 0.000 0.786 230 T N -0.913 113.729 114.554 0.147 0.000 2.821 230 T HA -0.086 4.195 4.350 -0.115 0.000 0.267 230 T C 1.865 176.632 174.700 0.112 0.000 1.046 230 T CA 1.525 63.719 62.100 0.158 0.000 1.139 230 T CB -0.808 68.206 68.868 0.243 0.000 0.871 230 T HN 0.040 nan 8.240 nan 0.000 0.454 231 A N 1.198 124.090 122.820 0.120 0.000 1.898 231 A HA 0.077 4.328 4.320 -0.115 0.000 0.216 231 A C 2.259 179.866 177.584 0.039 0.000 1.181 231 A CA 1.018 53.139 52.037 0.141 0.000 0.620 231 A CB -0.744 18.411 19.000 0.258 0.000 0.819 231 A HN 0.468 nan 8.150 nan 0.000 0.442 232 L N -0.785 120.372 121.223 -0.110 0.000 2.083 232 L HA -0.183 4.088 4.340 -0.115 0.000 0.209 232 L C 3.081 179.904 176.870 -0.078 0.000 1.083 232 L CA 0.933 55.657 54.840 -0.194 0.000 0.752 232 L CB -0.627 41.312 42.059 -0.199 0.000 0.899 232 L HN 0.451 nan 8.230 nan 0.000 0.433 233 A N 0.424 123.232 122.820 -0.021 0.000 1.845 233 A HA -0.215 4.036 4.320 -0.115 0.000 0.215 233 A C 2.116 179.628 177.584 -0.120 0.000 1.195 233 A CA 1.862 53.878 52.037 -0.034 0.000 0.616 233 A CB -0.644 18.410 19.000 0.090 0.000 0.832 233 A HN 0.426 nan 8.150 nan 0.000 0.443 234 N N 0.061 118.791 118.700 0.050 0.000 2.120 234 N HA -0.127 4.544 4.740 -0.115 0.000 0.188 234 N C 1.818 177.464 175.510 0.227 0.000 1.024 234 N CA 1.628 54.796 53.050 0.197 0.000 0.852 234 N CB -0.367 38.355 38.487 0.391 0.000 1.003 234 N HN 0.259 nan 8.380 nan 0.000 0.424 235 V N 1.887 121.894 119.914 0.155 0.000 2.287 235 V HA -0.228 3.823 4.120 -0.115 0.000 0.248 235 V C 2.185 178.345 176.094 0.110 0.000 1.053 235 V CA 1.692 64.088 62.300 0.160 0.000 1.027 235 V CB -0.637 31.266 31.823 0.133 0.000 0.646 235 V HN 0.328 nan 8.190 nan 0.000 0.447 236 N N 0.220 118.918 118.700 -0.005 0.000 2.188 236 N HA -0.099 4.572 4.740 -0.115 0.000 0.184 236 N C 1.719 177.184 175.510 -0.076 0.000 1.018 236 N CA 1.553 54.594 53.050 -0.015 0.000 0.858 236 N CB -0.310 38.131 38.487 -0.077 0.000 0.989 236 N HN 0.409 nan 8.380 nan 0.000 0.426 237 A N -0.551 122.081 122.820 -0.313 0.000 1.877 237 A HA -0.062 4.189 4.320 -0.115 0.000 0.216 237 A C 1.821 179.109 177.584 -0.492 0.000 1.186 237 A CA 1.142 52.791 52.037 -0.647 0.000 0.620 237 A CB -0.960 17.054 19.000 -1.643 0.000 0.822 237 A HN 0.368 nan 8.150 nan 0.000 0.443 238 F N -2.530 117.346 119.950 -0.124 0.000 2.615 238 F HA 0.058 4.521 4.527 -0.106 0.000 0.297 238 F C 1.957 177.772 175.800 0.025 0.000 1.124 238 F CA 0.593 58.581 58.000 -0.020 0.000 1.451 238 F CB -0.390 38.636 39.000 0.042 0.000 1.103 238 F HN 0.418 nan 8.300 nan 0.000 0.569 239 Y N 1.204 121.534 120.300 0.050 0.000 2.200 239 Y HA -0.137 4.385 4.550 -0.047 0.000 0.290 239 Y C 2.300 178.186 175.900 -0.024 0.000 1.137 239 Y CA 1.549 59.659 58.100 0.016 0.000 1.163 239 Y CB -0.318 38.133 38.460 -0.015 0.000 0.988 239 Y HN -0.123 nan 8.280 nan 0.000 0.518 240 R N -0.361 120.085 120.500 -0.090 0.000 2.062 240 R HA -0.027 4.244 4.340 -0.115 0.000 0.229 240 R C 2.368 178.569 176.300 -0.165 0.000 1.128 240 R CA 1.505 57.498 56.100 -0.177 0.000 0.960 240 R CB -0.286 29.947 30.300 -0.112 0.000 0.855 240 R HN 0.242 nan 8.270 nan 0.000 0.432 241 R N -0.209 120.203 120.500 -0.148 0.000 2.115 241 R HA 0.017 4.288 4.340 -0.115 0.000 0.230 241 R C 0.459 176.724 176.300 -0.057 0.000 1.111 241 R CA 0.701 56.727 56.100 -0.125 0.000 0.976 241 R CB 0.123 30.302 30.300 -0.201 0.000 0.870 241 R HN 0.164 nan 8.270 nan 0.000 0.445 242 C N 1.153 120.445 119.300 -0.013 0.000 2.717 242 C HA 0.310 4.701 4.460 -0.115 0.000 0.306 242 C C -1.687 173.268 174.990 -0.058 0.000 1.225 242 C CA -1.519 57.506 59.018 0.011 0.000 1.658 242 C CB 0.660 28.464 27.740 0.107 0.000 1.714 242 C HN 0.233 nan 8.230 nan 0.000 0.463 243 P HA -0.098 nan 4.420 nan 0.000 0.217 243 P C 0.867 178.107 177.300 -0.101 0.000 1.150 243 P CA 1.536 64.536 63.100 -0.167 0.000 0.832 243 P CB 0.155 31.765 31.700 -0.151 0.000 0.787 244 D N -0.715 119.650 120.400 -0.058 0.000 2.328 244 D HA 0.061 4.632 4.640 -0.115 0.000 0.226 244 D C 0.434 176.727 176.300 -0.012 0.000 1.066 244 D CA 0.660 54.642 54.000 -0.031 0.000 0.861 244 D CB 0.182 40.967 40.800 -0.025 0.000 0.912 244 D HN 0.325 nan 8.370 nan 0.000 0.521 245 K N 0.198 120.592 120.400 -0.010 0.000 2.340 245 K HA 0.525 4.776 4.320 -0.115 0.000 0.244 245 K C -0.323 176.304 176.600 0.045 0.000 0.973 245 K CA -0.782 55.509 56.287 0.007 0.000 0.828 245 K CB 2.537 35.028 32.500 -0.015 0.000 1.226 245 K HN -0.178 nan 8.250 nan 0.000 0.437 246 L N 1.685 122.948 121.223 0.066 0.000 2.334 246 L HA 0.426 4.697 4.340 -0.115 0.000 0.277 246 L C -0.480 176.445 176.870 0.091 0.000 1.075 246 L CA -1.145 53.766 54.840 0.118 0.000 0.804 246 L CB 1.379 43.531 42.059 0.155 0.000 1.174 246 L HN 0.234 nan 8.230 nan 0.000 0.438 247 V N 3.023 123.052 119.914 0.192 0.000 2.384 247 V HA 0.370 4.421 4.120 -0.115 0.000 0.287 247 V C -0.316 175.955 176.094 0.295 0.000 1.020 247 V CA -0.466 61.945 62.300 0.185 0.000 0.850 247 V CB 1.409 33.377 31.823 0.243 0.000 0.987 247 V HN 0.324 nan 8.190 nan 0.000 0.436 248 F N 2.872 122.817 119.950 -0.009 0.000 2.410 248 F HA 0.651 5.108 4.527 -0.118 0.000 0.349 248 F C 0.950 176.694 175.800 -0.095 0.000 1.117 248 F CA -1.311 56.601 58.000 -0.146 0.000 1.104 248 F CB 1.517 40.354 39.000 -0.273 0.000 1.122 248 F HN 0.544 nan 8.300 nan 0.000 0.483 249 G N 1.528 110.348 108.800 0.033 0.000 2.356 249 G HA2 0.450 4.341 3.960 -0.115 0.000 0.298 249 G HA3 0.450 4.341 3.960 -0.115 0.000 0.298 249 G C -1.375 173.369 174.900 -0.259 0.000 1.145 249 G CA -0.350 44.739 45.100 -0.018 0.000 0.850 249 G HN 0.826 nan 8.290 nan 0.000 0.487 250 C N 1.270 120.489 119.300 -0.135 0.000 2.752 250 C HA 0.897 5.288 4.460 -0.115 0.000 0.360 250 C C -0.021 175.016 174.990 0.077 0.000 1.081 250 C CA 0.646 59.596 59.018 -0.113 0.000 1.272 250 C CB 0.405 28.129 27.740 -0.027 0.000 1.754 250 C HN 1.992 nan 8.230 nan 0.000 0.483 251 G N 3.500 112.358 108.800 0.096 0.000 2.944 251 G HA2 0.494 4.385 3.960 -0.115 0.000 0.471 251 G HA3 0.494 4.385 3.960 -0.115 0.000 0.471 251 G C 0.553 175.651 174.900 0.331 0.000 1.388 251 G CA 0.572 45.806 45.100 0.223 0.000 1.087 251 G HN 2.556 nan 8.290 nan 0.000 0.596 252 G N -0.589 108.375 108.800 0.274 0.000 2.153 252 G HA2 -0.011 3.880 3.960 -0.115 0.000 0.252 252 G HA3 -0.011 3.880 3.960 -0.115 0.000 0.252 252 G C 0.606 175.750 174.900 0.407 0.000 0.994 252 G CA 0.689 46.006 45.100 0.361 0.000 0.698 252 G HN 1.840 nan 8.290 nan 0.000 0.521 253 V N 0.397 120.451 119.914 0.234 0.000 2.439 253 V HA 0.433 4.484 4.120 -0.115 0.000 0.271 253 V C 0.941 177.040 176.094 0.009 0.000 1.040 253 V CA 0.429 62.839 62.300 0.184 0.000 1.002 253 V CB 0.589 32.470 31.823 0.096 0.000 1.000 253 V HN 0.336 nan 8.190 nan 0.000 0.477 254 Y N 1.927 122.254 120.300 0.045 0.000 2.441 254 Y HA 0.208 4.688 4.550 -0.116 0.000 0.266 254 Y C 1.283 177.170 175.900 -0.021 0.000 1.093 254 Y CA 0.156 58.251 58.100 -0.009 0.000 1.246 254 Y CB 0.781 39.238 38.460 -0.004 0.000 1.262 254 Y HN 0.691 nan 8.280 nan 0.000 0.518 255 S N -1.519 114.290 115.700 0.181 0.000 2.667 255 S HA 0.567 4.968 4.470 -0.115 0.000 0.292 255 S C 1.152 175.842 174.600 0.149 0.000 1.126 255 S CA -0.314 57.953 58.200 0.113 0.000 0.881 255 S CB 1.326 64.590 63.200 0.107 0.000 1.132 255 S HN 0.189 nan 8.310 nan 0.000 0.492 256 G N 0.009 108.886 108.800 0.129 0.000 2.448 256 G HA2 -0.157 3.734 3.960 -0.115 0.000 0.219 256 G HA3 -0.157 3.734 3.960 -0.115 0.000 0.219 256 G C 1.007 176.068 174.900 0.268 0.000 1.127 256 G CA 0.958 46.198 45.100 0.233 0.000 0.766 256 G HN 0.886 nan 8.290 nan 0.000 0.552 257 E N 0.541 120.854 120.200 0.188 0.000 2.051 257 E HA -0.148 4.134 4.350 -0.115 0.000 0.192 257 E C 1.763 178.546 176.600 0.304 0.000 0.991 257 E CA 1.248 57.775 56.400 0.212 0.000 0.799 257 E CB -0.041 29.731 29.700 0.119 0.000 0.748 257 E HN 0.298 nan 8.360 nan 0.000 0.449 258 D N 0.470 121.026 120.400 0.260 0.000 2.097 258 D HA -0.163 4.408 4.640 -0.115 0.000 0.195 258 D C 1.891 178.411 176.300 0.366 0.000 0.989 258 D CA 1.448 55.617 54.000 0.282 0.000 0.827 258 D CB -0.416 40.557 40.800 0.289 0.000 0.966 258 D HN 0.314 nan 8.370 nan 0.000 0.456 259 A N 0.503 123.555 122.820 0.386 0.000 1.972 259 A HA -0.180 4.071 4.320 -0.115 0.000 0.219 259 A C 2.056 179.845 177.584 0.342 0.000 1.169 259 A CA 0.964 53.228 52.037 0.379 0.000 0.635 259 A CB -0.921 18.405 19.000 0.543 0.000 0.810 259 A HN 0.242 nan 8.150 nan 0.000 0.446 260 F N 0.531 120.613 119.950 0.221 0.000 2.146 260 F HA -0.083 4.381 4.527 -0.104 0.000 0.298 260 F C 1.853 177.761 175.800 0.181 0.000 1.096 260 F CA 1.419 59.541 58.000 0.202 0.000 1.275 260 F CB -0.236 38.809 39.000 0.075 0.000 1.008 260 F HN 0.137 nan 8.300 nan 0.000 0.480 261 L N -0.678 120.611 121.223 0.109 0.000 2.046 261 L HA -0.255 4.017 4.340 -0.115 0.000 0.208 261 L C 2.685 179.484 176.870 -0.118 0.000 1.077 261 L CA 1.356 56.165 54.840 -0.053 0.000 0.747 261 L CB -1.095 40.974 42.059 0.016 0.000 0.896 261 L HN 0.217 nan 8.230 nan 0.000 0.432 262 H N -0.055 118.994 119.070 -0.036 0.000 2.321 262 H HA -0.130 4.356 4.556 -0.116 0.000 0.300 262 H C 2.393 177.620 175.328 -0.168 0.000 1.087 262 H CA 1.929 57.936 56.048 -0.068 0.000 1.319 262 H CB 0.053 29.802 29.762 -0.023 0.000 1.379 262 H HN 0.310 nan 8.280 nan 0.000 0.501 263 I N 0.500 121.039 120.570 -0.053 0.000 2.163 263 I HA -0.264 3.837 4.170 -0.115 0.000 0.240 263 I C 2.729 178.634 176.117 -0.353 0.000 1.081 263 I CA 0.643 61.797 61.300 -0.244 0.000 1.353 263 I CB -0.390 37.473 38.000 -0.229 0.000 1.054 263 I HN 0.114 nan 8.210 nan 0.000 0.407 264 L N 0.639 121.680 121.223 -0.303 0.000 2.054 264 L HA -0.364 3.907 4.340 -0.115 0.000 0.220 264 L C 2.730 179.419 176.870 -0.301 0.000 1.081 264 L CA 1.904 56.553 54.840 -0.318 0.000 0.780 264 L CB -0.646 41.163 42.059 -0.416 0.000 0.893 264 L HN 0.358 nan 8.230 nan 0.000 0.438 265 A N -1.472 121.183 122.820 -0.276 0.000 2.015 265 A HA 0.028 4.280 4.320 -0.115 0.000 0.219 265 A C 1.730 179.033 177.584 -0.468 0.000 1.163 265 A CA 1.626 53.507 52.037 -0.260 0.000 0.646 265 A CB -0.346 18.541 19.000 -0.188 0.000 0.806 265 A HN 0.667 nan 8.150 nan 0.000 0.448 266 G N -3.179 105.229 108.800 -0.654 0.000 2.321 266 G HA2 0.293 4.184 3.960 -0.115 0.000 0.174 266 G HA3 0.293 4.184 3.960 -0.115 0.000 0.174 266 G C 0.236 174.779 174.900 -0.595 0.000 1.008 266 G CA 0.018 44.327 45.100 -1.319 0.000 0.739 266 G HN 1.332 nan 8.290 nan 0.000 0.502 267 A N 0.580 123.225 122.820 -0.292 0.000 2.450 267 A HA 0.755 5.006 4.320 -0.115 0.000 0.255 267 A C 1.334 178.806 177.584 -0.186 0.000 1.096 267 A CA 1.225 53.190 52.037 -0.121 0.000 0.778 267 A CB 0.655 19.634 19.000 -0.036 0.000 1.031 267 A HN 0.683 nan 8.150 nan 0.000 0.494 268 S N 1.625 117.265 115.700 -0.100 0.000 2.370 268 S HA 0.160 4.561 4.470 -0.115 0.000 0.214 268 S C 0.814 175.177 174.600 -0.394 0.000 1.033 268 S CA 0.486 58.582 58.200 -0.173 0.000 0.941 268 S CB -0.155 63.051 63.200 0.010 0.000 0.886 268 S HN 0.729 nan 8.310 nan 0.000 0.521 269 M N 1.942 121.175 119.600 -0.611 0.000 2.478 269 M HA 0.492 4.903 4.480 -0.115 0.000 0.327 269 M C -0.916 175.030 176.300 -0.591 0.000 1.187 269 M CA -0.435 54.310 55.300 -0.925 0.000 1.022 269 M CB 1.291 32.732 32.600 -1.931 0.000 1.629 269 M HN -0.068 nan 8.290 nan 0.000 0.461 270 V N 2.886 122.493 119.914 -0.511 0.000 2.483 270 V HA 0.368 4.420 4.120 -0.115 0.000 0.297 270 V C -0.351 175.644 176.094 -0.166 0.000 1.027 270 V CA -0.833 61.265 62.300 -0.337 0.000 0.855 270 V CB 1.838 33.483 31.823 -0.296 0.000 0.995 270 V HN 0.784 nan 8.190 nan 0.000 0.424 271 Q N 3.048 122.751 119.800 -0.161 0.000 2.235 271 Q HA 0.763 5.034 4.340 -0.115 0.000 0.256 271 Q C -1.203 174.801 176.000 0.006 0.000 0.951 271 Q CA -0.822 54.953 55.803 -0.046 0.000 0.890 271 Q CB 2.840 31.525 28.738 -0.088 0.000 1.279 271 Q HN 0.544 nan 8.270 nan 0.000 0.444 272 V N 1.182 121.142 119.914 0.077 0.000 2.444 272 V HA 0.461 4.512 4.120 -0.115 0.000 0.294 272 V C 0.344 176.414 176.094 -0.040 0.000 1.022 272 V CA -0.307 61.977 62.300 -0.026 0.000 0.850 272 V CB 1.207 32.948 31.823 -0.136 0.000 0.992 272 V HN 1.054 nan 8.190 nan 0.000 0.426 273 G N 2.399 111.161 108.800 -0.064 0.000 2.598 273 G HA2 0.040 3.931 3.960 -0.115 0.000 0.225 273 G HA3 0.040 3.931 3.960 -0.115 0.000 0.225 273 G C 1.246 176.112 174.900 -0.056 0.000 1.631 273 G CA 1.064 46.145 45.100 -0.031 0.000 0.821 273 G HN 0.533 nan 8.290 nan 0.000 0.610 274 T N 2.214 116.751 114.554 -0.029 0.000 2.665 274 T HA -0.099 4.182 4.350 -0.115 0.000 0.268 274 T C 2.724 177.335 174.700 -0.147 0.000 1.035 274 T CA 2.033 64.139 62.100 0.011 0.000 1.151 274 T CB -0.510 68.415 68.868 0.094 0.000 0.862 274 T HN 0.380 nan 8.240 nan 0.000 0.438 275 A N 1.221 123.763 122.820 -0.463 0.000 1.908 275 A HA -0.050 4.201 4.320 -0.115 0.000 0.218 275 A C 2.260 179.649 177.584 -0.325 0.000 1.181 275 A CA 1.525 53.197 52.037 -0.608 0.000 0.627 275 A CB -0.813 17.617 19.000 -0.950 0.000 0.818 275 A HN 0.424 nan 8.150 nan 0.000 0.445 276 L N -0.497 120.547 121.223 -0.300 0.000 2.056 276 L HA -0.154 4.118 4.340 -0.115 0.000 0.207 276 L C 2.397 179.174 176.870 -0.155 0.000 1.078 276 L CA 2.711 57.391 54.840 -0.267 0.000 0.749 276 L CB -0.830 41.092 42.059 -0.230 0.000 0.901 276 L HN 0.455 nan 8.230 nan 0.000 0.433 277 Q N -0.278 119.454 119.800 -0.114 0.000 2.197 277 Q HA -0.211 4.060 4.340 -0.115 0.000 0.207 277 Q C 1.879 177.841 176.000 -0.064 0.000 0.984 277 Q CA 2.004 57.748 55.803 -0.100 0.000 0.869 277 Q CB -0.081 28.606 28.738 -0.085 0.000 0.906 277 Q HN 0.610 nan 8.270 nan 0.000 0.426 278 E N -0.661 119.517 120.200 -0.036 0.000 2.201 278 E HA -0.016 4.265 4.350 -0.115 0.000 0.193 278 E C 1.494 178.076 176.600 -0.031 0.000 0.957 278 E CA 0.666 57.066 56.400 0.000 0.000 0.858 278 E CB -0.026 29.704 29.700 0.051 0.000 0.816 278 E HN 0.565 nan 8.360 nan 0.000 0.475 279 E N 0.386 120.540 120.200 -0.077 0.000 2.140 279 E HA 0.130 4.411 4.350 -0.115 0.000 0.191 279 E C 0.429 176.974 176.600 -0.092 0.000 0.973 279 E CA 0.695 57.042 56.400 -0.088 0.000 0.829 279 E CB 0.427 30.047 29.700 -0.133 0.000 0.781 279 E HN 0.185 nan 8.360 nan 0.000 0.466 280 G N 0.452 109.184 108.800 -0.113 0.000 2.661 280 G HA2 -0.156 3.735 3.960 -0.115 0.000 0.685 280 G HA3 -0.156 3.735 3.960 -0.115 0.000 0.685 280 G C -2.166 172.670 174.900 -0.107 0.000 1.298 280 G CA -0.301 44.752 45.100 -0.078 0.000 0.855 280 G HN 0.022 nan 8.290 nan 0.000 0.560 281 P HA -0.061 nan 4.420 nan 0.000 0.229 281 P C 1.723 179.070 177.300 0.079 0.000 1.150 281 P CA 1.730 64.907 63.100 0.130 0.000 0.765 281 P CB -0.297 31.527 31.700 0.207 0.000 0.783 282 G N 0.537 109.322 108.800 -0.025 0.000 2.471 282 G HA2 -0.208 3.683 3.960 -0.115 0.000 0.219 282 G HA3 -0.208 3.683 3.960 -0.115 0.000 0.219 282 G C 1.468 176.301 174.900 -0.111 0.000 1.125 282 G CA 0.003 45.084 45.100 -0.032 0.000 0.775 282 G HN 0.321 nan 8.290 nan 0.000 0.548 283 I N -0.545 119.871 120.570 -0.258 0.000 2.335 283 I HA -0.159 3.942 4.170 -0.115 0.000 0.251 283 I C 2.211 178.057 176.117 -0.452 0.000 1.129 283 I CA 1.105 62.174 61.300 -0.385 0.000 1.402 283 I CB -0.043 37.632 38.000 -0.542 0.000 1.069 283 I HN 0.147 nan 8.210 nan 0.000 0.424 284 F N 0.920 120.753 119.950 -0.194 0.000 2.134 284 F HA -0.207 4.250 4.527 -0.116 0.000 0.299 284 F C 2.631 178.285 175.800 -0.243 0.000 1.097 284 F CA 1.862 59.699 58.000 -0.273 0.000 1.264 284 F CB -1.479 37.450 39.000 -0.117 0.000 1.001 284 F HN 0.024 nan 8.300 nan 0.000 0.479 285 T N -0.260 114.319 114.554 0.041 0.000 2.746 285 T HA -0.216 4.065 4.350 -0.115 0.000 0.267 285 T C 2.108 176.783 174.700 -0.043 0.000 1.039 285 T CA 1.502 63.614 62.100 0.020 0.000 1.142 285 T CB -0.292 68.593 68.868 0.028 0.000 0.866 285 T HN 0.165 nan 8.240 nan 0.000 0.444 286 R N 0.628 121.073 120.500 -0.092 0.000 2.073 286 R HA -0.002 4.269 4.340 -0.115 0.000 0.234 286 R C 2.383 178.602 176.300 -0.135 0.000 1.134 286 R CA 1.184 57.225 56.100 -0.097 0.000 0.952 286 R CB -0.444 29.791 30.300 -0.108 0.000 0.850 286 R HN 0.355 nan 8.270 nan 0.000 0.433 287 L N 0.406 121.455 121.223 -0.291 0.000 2.046 287 L HA -0.177 4.094 4.340 -0.115 0.000 0.208 287 L C 2.297 179.027 176.870 -0.234 0.000 1.077 287 L CA 1.657 56.236 54.840 -0.437 0.000 0.747 287 L CB -0.426 40.973 42.059 -1.100 0.000 0.896 287 L HN 0.317 nan 8.230 nan 0.000 0.432 288 E N -0.097 120.008 120.200 -0.158 0.000 2.072 288 E HA -0.197 4.084 4.350 -0.115 0.000 0.191 288 E C 1.785 178.473 176.600 0.147 0.000 0.985 288 E CA 1.173 57.696 56.400 0.204 0.000 0.801 288 E CB -0.011 29.814 29.700 0.208 0.000 0.750 288 E HN 0.455 nan 8.360 nan 0.000 0.452 289 D N 0.960 121.397 120.400 0.061 0.000 2.084 289 D HA -0.158 4.414 4.640 -0.115 0.000 0.194 289 D C 1.800 178.130 176.300 0.051 0.000 0.990 289 D CA 1.081 55.111 54.000 0.050 0.000 0.826 289 D CB -0.230 40.582 40.800 0.019 0.000 0.971 289 D HN 0.257 nan 8.370 nan 0.000 0.453 290 E N 0.252 120.474 120.200 0.037 0.000 2.085 290 E HA -0.174 4.107 4.350 -0.115 0.000 0.194 290 E C 2.142 178.782 176.600 0.066 0.000 0.994 290 E CA 0.440 56.862 56.400 0.036 0.000 0.801 290 E CB -0.130 29.586 29.700 0.027 0.000 0.743 290 E HN 0.104 nan 8.360 nan 0.000 0.453 291 L N 1.002 122.319 121.223 0.157 0.000 2.083 291 L HA -0.132 4.140 4.340 -0.115 0.000 0.209 291 L C 2.017 178.965 176.870 0.130 0.000 1.083 291 L CA 1.485 56.451 54.840 0.210 0.000 0.752 291 L CB -0.292 42.013 42.059 0.410 0.000 0.899 291 L HN 0.100 nan 8.230 nan 0.000 0.433 292 L N -0.284 121.018 121.223 0.132 0.000 2.093 292 L HA -0.180 4.092 4.340 -0.115 0.000 0.208 292 L C 2.623 179.513 176.870 0.034 0.000 1.085 292 L CA 1.585 56.484 54.840 0.099 0.000 0.755 292 L CB -0.603 41.517 42.059 0.102 0.000 0.904 292 L HN 0.514 nan 8.230 nan 0.000 0.435 293 E N 0.859 121.065 120.200 0.011 0.000 2.150 293 E HA -0.223 4.059 4.350 -0.115 0.000 0.193 293 E C 2.170 178.720 176.600 -0.084 0.000 0.985 293 E CA 1.242 57.625 56.400 -0.027 0.000 0.814 293 E CB -0.090 29.596 29.700 -0.024 0.000 0.752 293 E HN 0.540 nan 8.360 nan 0.000 0.466 294 I N 0.496 120.987 120.570 -0.132 0.000 2.233 294 I HA -0.213 3.888 4.170 -0.115 0.000 0.243 294 I C 2.646 178.583 176.117 -0.300 0.000 1.093 294 I CA 0.949 62.071 61.300 -0.297 0.000 1.380 294 I CB -0.140 37.554 38.000 -0.509 0.000 1.067 294 I HN 0.173 nan 8.210 nan 0.000 0.413 295 M N 0.294 119.794 119.600 -0.167 0.000 2.213 295 M HA -0.154 4.257 4.480 -0.115 0.000 0.263 295 M C 2.471 178.754 176.300 -0.028 0.000 1.062 295 M CA 1.709 57.001 55.300 -0.013 0.000 1.105 295 M CB -0.438 32.245 32.600 0.138 0.000 1.385 295 M HN 0.295 nan 8.290 nan 0.000 0.417 296 A N 1.045 123.841 122.820 -0.041 0.000 1.865 296 A HA -0.179 4.072 4.320 -0.115 0.000 0.217 296 A C 2.177 179.709 177.584 -0.087 0.000 1.191 296 A CA 1.682 53.695 52.037 -0.040 0.000 0.623 296 A CB -0.616 18.368 19.000 -0.027 0.000 0.826 296 A HN 0.467 nan 8.150 nan 0.000 0.444 297 R N -0.296 120.132 120.500 -0.119 0.000 2.115 297 R HA -0.049 4.222 4.340 -0.115 0.000 0.230 297 R C 1.612 177.801 176.300 -0.186 0.000 1.111 297 R CA 1.437 57.456 56.100 -0.135 0.000 0.976 297 R CB -0.245 29.973 30.300 -0.136 0.000 0.870 297 R HN 0.457 nan 8.270 nan 0.000 0.445 298 K N -0.228 120.011 120.400 -0.269 0.000 2.444 298 K HA 0.099 4.350 4.320 -0.115 0.000 0.193 298 K C 0.740 176.994 176.600 -0.576 0.000 1.024 298 K CA 0.485 56.509 56.287 -0.438 0.000 1.077 298 K CB 0.735 32.913 32.500 -0.538 0.000 0.833 298 K HN 0.357 nan 8.250 nan 0.000 0.517 299 G N 1.278 109.881 108.800 -0.328 0.000 2.160 299 G HA2 -0.271 3.620 3.960 -0.115 0.000 0.251 299 G HA3 -0.271 3.620 3.960 -0.115 0.000 0.251 299 G C -0.537 174.270 174.900 -0.156 0.000 1.008 299 G CA -0.102 44.868 45.100 -0.218 0.000 0.724 299 G HN 0.209 nan 8.290 nan 0.000 0.514 300 Y N -0.015 120.303 120.300 0.031 0.000 2.336 300 Y HA 0.535 5.019 4.550 -0.111 0.000 0.335 300 Y C 1.750 177.721 175.900 0.119 0.000 1.046 300 Y CA -0.831 57.336 58.100 0.112 0.000 1.198 300 Y CB 0.878 39.425 38.460 0.145 0.000 1.182 300 Y HN 0.115 nan 8.280 nan 0.000 0.502 301 R N 0.459 121.136 120.500 0.295 0.000 2.206 301 R HA 0.090 4.362 4.340 -0.115 0.000 0.198 301 R C 0.217 176.640 176.300 0.204 0.000 0.986 301 R CA 0.857 57.074 56.100 0.196 0.000 1.029 301 R CB 0.361 30.743 30.300 0.137 0.000 0.966 301 R HN 0.719 nan 8.270 nan 0.000 0.487 302 T N -2.983 111.716 114.554 0.242 0.000 2.901 302 T HA 0.268 4.549 4.350 -0.115 0.000 0.293 302 T C 0.799 175.598 174.700 0.166 0.000 1.084 302 T CA -0.943 61.257 62.100 0.168 0.000 1.008 302 T CB 1.689 70.613 68.868 0.092 0.000 1.170 302 T HN -0.268 nan 8.240 nan 0.000 0.509 303 L N 0.747 121.958 121.223 -0.019 0.000 2.109 303 L HA 0.063 4.335 4.340 -0.115 0.000 0.207 303 L C 2.801 179.274 176.870 -0.661 0.000 1.086 303 L CA 1.556 56.117 54.840 -0.466 0.000 0.760 303 L CB -1.549 40.270 42.059 -0.400 0.000 0.910 303 L HN 0.907 nan 8.230 nan 0.000 0.437 304 E N 1.088 121.114 120.200 -0.289 0.000 2.187 304 E HA -0.282 3.999 4.350 -0.115 0.000 0.199 304 E C 1.852 178.347 176.600 -0.175 0.000 1.004 304 E CA 1.495 57.774 56.400 -0.201 0.000 0.813 304 E CB 0.130 29.787 29.700 -0.072 0.000 0.736 304 E HN 0.529 nan 8.360 nan 0.000 0.468 305 E N -1.042 119.103 120.200 -0.092 0.000 2.160 305 E HA -0.174 4.107 4.350 -0.115 0.000 0.195 305 E C 1.257 177.827 176.600 -0.050 0.000 0.991 305 E CA 1.513 57.936 56.400 0.039 0.000 0.810 305 E CB -0.156 29.699 29.700 0.258 0.000 0.742 305 E HN 0.419 nan 8.360 nan 0.000 0.466 306 F N -1.403 118.310 119.950 -0.395 0.000 2.735 306 F HA 0.378 4.837 4.527 -0.113 0.000 0.308 306 F C 0.157 175.739 175.800 -0.363 0.000 1.112 306 F CA -0.812 56.890 58.000 -0.497 0.000 1.235 306 F CB -0.109 38.282 39.000 -1.014 0.000 1.027 306 F HN -0.334 nan 8.300 nan 0.000 0.528 307 R N 1.644 121.765 120.500 -0.632 0.000 2.296 307 R HA 0.422 4.693 4.340 -0.115 0.000 0.323 307 R C 1.198 177.266 176.300 -0.386 0.000 1.067 307 R CA 0.928 56.692 56.100 -0.560 0.000 0.946 307 R CB 0.172 30.193 30.300 -0.464 0.000 0.991 307 R HN 0.708 nan 8.270 nan 0.000 0.448 308 G N 4.225 112.702 108.800 -0.539 0.000 2.153 308 G HA2 -0.269 3.622 3.960 -0.115 0.000 0.252 308 G HA3 -0.269 3.622 3.960 -0.115 0.000 0.252 308 G C 0.522 175.367 174.900 -0.092 0.000 0.994 308 G CA 0.087 44.877 45.100 -0.517 0.000 0.698 308 G HN 0.591 nan 8.290 nan 0.000 0.521 309 R N -0.160 120.275 120.500 -0.108 0.000 2.356 309 R HA 0.250 4.521 4.340 -0.115 0.000 0.234 309 R C 1.292 177.589 176.300 -0.006 0.000 0.929 309 R CA 0.100 56.192 56.100 -0.012 0.000 1.084 309 R CB -0.647 29.664 30.300 0.019 0.000 1.105 309 R HN 0.657 nan 8.270 nan 0.000 0.515 310 V N 2.181 122.063 119.914 -0.054 0.000 2.644 310 V HA -0.110 3.941 4.120 -0.115 0.000 0.305 310 V C 0.163 176.259 176.094 0.003 0.000 1.053 310 V CA 0.352 62.628 62.300 -0.040 0.000 1.186 310 V CB 0.202 31.984 31.823 -0.068 0.000 0.895 310 V HN 0.191 nan 8.190 nan 0.000 0.490 311 K N 4.758 125.171 120.400 0.021 0.000 2.172 311 K HA 0.479 4.731 4.320 -0.115 0.000 0.276 311 K C 0.105 176.718 176.600 0.022 0.000 1.013 311 K CA -0.163 56.143 56.287 0.031 0.000 0.913 311 K CB 1.314 33.841 32.500 0.046 0.000 1.055 311 K HN 0.911 nan 8.250 nan 0.000 0.461 312 T N -0.201 114.364 114.554 0.019 0.000 2.925 312 T HA 0.532 4.813 4.350 -0.115 0.000 0.285 312 T C 0.560 175.271 174.700 0.017 0.000 1.021 312 T CA -0.943 61.166 62.100 0.015 0.000 1.042 312 T CB 0.704 69.578 68.868 0.010 0.000 1.037 312 T HN 0.334 nan 8.240 nan 0.000 0.481 313 I N 0.000 120.580 120.570 0.016 0.000 2.984 313 I HA 0.000 4.101 4.170 -0.115 0.000 0.288 313 I CA 0.000 61.310 61.300 0.016 0.000 1.566 313 I CB 0.000 38.010 38.000 0.016 0.000 1.214 313 I HN 0.000 nan 8.210 nan 0.000 0.494