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 3i4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPLQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNXXXXXXX XRQVLIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 R N 1.004 121.507 120.500 0.004 0.000 2.490 2 R HA 0.855 5.195 4.340 0.000 0.000 0.278 2 R C -0.689 175.609 176.300 -0.002 0.000 1.069 2 R CA -0.290 55.806 56.100 -0.006 0.000 1.080 2 R CB 1.501 31.786 30.300 -0.024 0.000 1.030 2 R HN 0.848 nan 8.270 nan 0.000 0.491 3 A N 1.886 124.711 122.820 0.009 0.000 2.512 3 A HA 0.229 4.549 4.320 0.000 0.000 0.290 3 A C -0.871 176.740 177.584 0.045 0.000 1.041 3 A CA -0.738 51.318 52.037 0.030 0.000 0.911 3 A CB 1.022 20.040 19.000 0.031 0.000 1.407 3 A HN 0.399 nan 8.150 nan 0.000 0.398 4 V N 3.831 123.789 119.914 0.074 0.000 2.479 4 V HA 0.371 4.491 4.120 0.000 0.000 0.281 4 V C 0.552 176.730 176.094 0.141 0.000 1.031 4 V CA 0.398 62.755 62.300 0.096 0.000 1.038 4 V CB 0.222 32.099 31.823 0.089 0.000 0.981 4 V HN 0.882 nan 8.190 nan 0.000 0.478 5 R N 3.901 124.444 120.500 0.072 0.000 2.854 5 R HA 0.631 4.971 4.340 0.000 0.000 0.271 5 R C -1.187 175.121 176.300 0.014 0.000 0.994 5 R CA -1.199 54.920 56.100 0.032 0.000 0.945 5 R CB 1.866 32.167 30.300 0.002 0.000 1.194 5 R HN 0.497 nan 8.270 nan 0.000 0.476 6 L N 2.393 123.605 121.223 -0.018 0.000 2.312 6 L HA 0.157 4.497 4.340 0.000 0.000 0.287 6 L C 0.177 177.032 176.870 -0.025 0.000 1.091 6 L CA 0.258 55.084 54.840 -0.025 0.000 0.846 6 L CB 1.140 43.168 42.059 -0.051 0.000 1.219 6 L HN 0.611 nan 8.230 nan 0.000 0.439 7 V N 3.412 123.317 119.914 -0.015 0.000 3.052 7 V HA 0.168 4.289 4.120 0.000 0.000 0.254 7 V C 0.682 176.766 176.094 -0.017 0.000 1.100 7 V CA 0.604 62.895 62.300 -0.016 0.000 1.112 7 V CB -0.536 31.282 31.823 -0.010 0.000 0.738 7 V HN 0.843 nan 8.190 nan 0.000 0.469 8 E N -0.140 120.050 120.200 -0.017 0.000 2.343 8 E HA 0.322 4.672 4.350 0.000 0.000 0.286 8 E C -0.917 175.672 176.600 -0.019 0.000 0.915 8 E CA -0.636 55.754 56.400 -0.017 0.000 0.784 8 E CB 1.572 31.264 29.700 -0.012 0.000 1.251 8 E HN 0.238 nan 8.360 nan 0.000 0.407 9 I N 3.510 124.067 120.570 -0.022 0.000 2.993 9 I HA -0.058 4.112 4.170 0.000 0.000 0.301 9 I C 1.662 177.767 176.117 -0.020 0.000 1.229 9 I CA 1.996 63.281 61.300 -0.025 0.000 1.435 9 I CB 0.194 38.178 38.000 -0.026 0.000 1.328 9 I HN 1.053 nan 8.210 nan 0.000 0.584 10 G N 2.575 111.363 108.800 -0.021 0.000 2.855 10 G HA2 -0.388 3.573 3.960 0.000 0.000 0.231 10 G HA3 -0.388 3.573 3.960 0.000 0.000 0.231 10 G C 0.652 175.545 174.900 -0.012 0.000 1.242 10 G CA 0.613 45.704 45.100 -0.016 0.000 0.789 10 G HN 0.924 nan 8.290 nan 0.000 0.517 11 K N 2.952 123.345 120.400 -0.011 0.000 2.180 11 K HA 0.658 4.978 4.320 0.000 0.000 0.251 11 K C -1.126 175.470 176.600 -0.006 0.000 1.014 11 K CA -0.343 55.939 56.287 -0.008 0.000 0.913 11 K CB -0.585 nan 32.500 nan 0.000 1.008 11 K HN 0.623 nan 8.250 nan 0.000 0.490 12 P HA 0.309 nan 4.420 nan 0.000 0.276 12 P C -0.503 176.801 177.300 0.006 0.000 1.244 12 P CA -0.597 62.505 63.100 0.002 0.000 0.801 12 P CB 0.432 32.134 31.700 0.002 0.000 1.006 13 L N 0.645 121.878 121.223 0.017 0.000 2.461 13 L HA 0.179 4.519 4.340 0.000 0.000 0.272 13 L C 1.164 178.045 176.870 0.019 0.000 1.197 13 L CA 0.341 55.197 54.840 0.027 0.000 0.836 13 L CB 0.112 42.210 42.059 0.064 0.000 1.105 13 L HN 0.435 nan 8.230 nan 0.000 0.477 14 S N 2.341 118.051 115.700 0.017 0.000 2.473 14 S HA 0.421 4.891 4.470 0.000 0.000 0.307 14 S C -0.667 173.940 174.600 0.013 0.000 1.094 14 S CA -0.799 57.407 58.200 0.009 0.000 1.070 14 S CB 1.319 64.521 63.200 0.003 0.000 1.019 14 S HN 0.419 nan 8.310 nan 0.000 0.480 15 L N 5.874 127.101 121.223 0.006 0.000 2.401 15 L HA 0.394 4.734 4.340 0.000 0.000 0.283 15 L C 0.232 177.104 176.870 0.003 0.000 1.151 15 L CA 0.540 55.382 54.840 0.004 0.000 0.942 15 L CB -0.257 41.799 42.059 -0.005 0.000 1.283 15 L HN 0.748 nan 8.230 nan 0.000 0.442 16 Q N 1.924 121.727 119.800 0.006 0.000 2.237 16 Q HA 0.291 4.631 4.340 0.000 0.000 0.219 16 Q C -0.465 175.539 176.000 0.006 0.000 0.999 16 Q CA -0.439 55.366 55.803 0.004 0.000 0.959 16 Q CB 1.081 29.820 28.738 0.001 0.000 1.173 16 Q HN 0.425 nan 8.270 nan 0.000 0.527 17 E N 1.653 121.857 120.200 0.006 0.000 2.795 17 E HA 0.234 4.584 4.350 0.000 0.000 0.226 17 E C -1.127 175.480 176.600 0.012 0.000 1.088 17 E CA -0.233 56.173 56.400 0.010 0.000 0.812 17 E CB -0.143 29.563 29.700 0.009 0.000 1.328 17 E HN 0.485 nan 8.360 nan 0.000 0.410 18 I N -0.748 119.831 120.570 0.015 0.000 3.062 18 I HA 0.826 4.996 4.170 0.000 0.000 0.318 18 I C 0.861 176.993 176.117 0.024 0.000 1.026 18 I CA -1.303 60.005 61.300 0.013 0.000 1.096 18 I CB 1.266 39.268 38.000 0.003 0.000 1.348 18 I HN 0.330 nan 8.210 nan 0.000 0.543 19 G N 1.348 110.159 108.800 0.017 0.000 2.537 19 G HA2 0.454 4.414 3.960 0.000 0.000 0.273 19 G HA3 0.454 4.414 3.960 0.000 0.000 0.273 19 G C -0.509 174.409 174.900 0.031 0.000 1.189 19 G CA -0.554 44.559 45.100 0.022 0.000 0.881 19 G HN 0.491 nan 8.290 nan 0.000 0.535 20 V N 2.929 122.860 119.914 0.029 0.000 2.368 20 V HA 0.167 4.287 4.120 0.000 0.000 0.266 20 V C -1.501 174.583 176.094 -0.017 0.000 1.045 20 V CA -1.039 61.273 62.300 0.020 0.000 0.899 20 V CB 0.703 32.501 31.823 -0.041 0.000 1.006 20 V HN 0.587 nan 8.190 nan 0.000 0.470 21 P HA 0.090 nan 4.420 nan 0.000 0.267 21 P C -0.365 176.924 177.300 -0.019 0.000 1.201 21 P CA -0.158 62.941 63.100 -0.002 0.000 0.775 21 P CB 0.434 32.145 31.700 0.017 0.000 0.854 22 K N 3.559 123.954 120.400 -0.009 0.000 2.293 22 K HA 0.301 4.621 4.320 0.000 0.000 0.267 22 K C -2.535 174.066 176.600 0.002 0.000 1.010 22 K CA -2.352 53.925 56.287 -0.017 0.000 0.875 22 K CB 0.890 33.380 32.500 -0.016 0.000 1.106 22 K HN 0.299 nan 8.250 nan 0.000 0.450 23 P HA 0.094 nan 4.420 nan 0.000 0.271 23 P C -0.995 176.311 177.300 0.009 0.000 1.226 23 P CA 0.020 63.129 63.100 0.014 0.000 0.765 23 P CB 0.363 32.067 31.700 0.006 0.000 0.835 24 K N 1.789 122.201 120.400 0.020 0.000 2.371 24 K HA 0.634 4.954 4.320 0.000 0.000 0.251 24 K C 0.500 177.109 176.600 0.016 0.000 0.934 24 K CA -0.508 55.788 56.287 0.015 0.000 0.798 24 K CB 1.646 34.159 32.500 0.022 0.000 1.204 24 K HN 0.545 nan 8.250 nan 0.000 0.427 25 G N 2.818 111.622 108.800 0.006 0.000 2.565 25 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 25 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 25 G C -1.504 173.392 174.900 -0.007 0.000 1.165 25 G CA 0.192 45.297 45.100 0.007 0.000 0.977 25 G HN 0.597 nan 8.290 nan 0.000 0.546 26 P HA 0.097 nan 4.420 nan 0.000 0.245 26 P C 0.626 177.937 177.300 0.018 0.000 1.206 26 P CA 0.590 63.683 63.100 -0.013 0.000 0.781 26 P CB 0.068 31.595 31.700 -0.288 0.000 0.994 27 Q N 0.004 119.815 119.800 0.019 0.000 2.454 27 Q HA 0.319 4.659 4.340 0.000 0.000 0.247 27 Q C -0.357 175.664 176.000 0.035 0.000 1.028 27 Q CA 0.148 55.979 55.803 0.047 0.000 0.910 27 Q CB 0.952 29.726 28.738 0.061 0.000 1.276 27 Q HN -0.077 nan 8.270 nan 0.000 0.489 28 V N 2.109 122.052 119.914 0.049 0.000 2.686 28 V HA 0.268 4.388 4.120 0.000 0.000 0.306 28 V C -1.177 174.948 176.094 0.052 0.000 1.065 28 V CA -0.817 61.500 62.300 0.029 0.000 0.894 28 V CB 1.885 33.711 31.823 0.005 0.000 1.004 28 V HN 0.531 nan 8.190 nan 0.000 0.424 29 L N 6.067 127.313 121.223 0.039 0.000 2.264 29 L HA 0.639 4.980 4.340 0.000 0.000 0.289 29 L C -0.549 176.374 176.870 0.089 0.000 1.044 29 L CA 0.387 55.259 54.840 0.053 0.000 0.807 29 L CB 0.762 42.815 42.059 -0.010 0.000 1.192 29 L HN 0.531 nan 8.230 nan 0.000 0.425 30 I N 4.675 125.331 120.570 0.143 0.000 2.412 30 I HA 0.339 4.509 4.170 0.000 0.000 0.296 30 I C -0.035 176.250 176.117 0.281 0.000 0.987 30 I CA -0.794 60.608 61.300 0.170 0.000 1.180 30 I CB 1.605 39.684 38.000 0.132 0.000 1.340 30 I HN 0.554 nan 8.210 nan 0.000 0.455 31 K N 6.270 126.834 120.400 0.272 0.000 2.231 31 K HA 0.314 4.634 4.320 0.000 0.000 0.275 31 K C -0.843 175.789 176.600 0.053 0.000 1.105 31 K CA -0.493 55.938 56.287 0.241 0.000 0.931 31 K CB 0.617 33.280 32.500 0.272 0.000 1.296 31 K HN 0.415 nan 8.250 nan 0.000 0.446 32 V N 4.914 124.817 119.914 -0.018 0.000 2.539 32 V HA -0.087 4.033 4.120 0.000 0.000 0.300 32 V C 0.990 177.066 176.094 -0.031 0.000 1.019 32 V CA 0.892 63.185 62.300 -0.012 0.000 1.160 32 V CB 0.522 32.331 31.823 -0.024 0.000 0.901 32 V HN 0.888 nan 8.190 nan 0.000 0.481 33 E N 3.086 123.289 120.200 0.004 0.000 2.465 33 E HA 0.441 4.791 4.350 0.000 0.000 0.209 33 E C 0.411 177.010 176.600 -0.001 0.000 0.951 33 E CA 0.497 56.896 56.400 -0.001 0.000 0.997 33 E CB 1.163 30.875 29.700 0.019 0.000 1.025 33 E HN 0.780 nan 8.360 nan 0.000 0.500 34 A N 1.069 123.895 122.820 0.010 0.000 2.491 34 A HA 0.681 5.001 4.320 0.000 0.000 0.293 34 A C -1.445 176.150 177.584 0.019 0.000 1.047 34 A CA -0.427 51.615 52.037 0.008 0.000 0.735 34 A CB 1.584 20.595 19.000 0.020 0.000 1.281 34 A HN 0.051 nan 8.150 nan 0.000 0.398 35 A N 2.015 124.838 122.820 0.006 0.000 2.483 35 A HA 0.704 5.024 4.320 0.000 0.000 0.308 35 A C 0.509 178.109 177.584 0.027 0.000 1.291 35 A CA 0.142 52.203 52.037 0.041 0.000 0.774 35 A CB 0.196 19.238 19.000 0.069 0.000 1.134 35 A HN 2.009 nan 8.150 nan 0.000 0.471 36 G N 0.477 109.283 108.800 0.011 0.000 2.544 36 G HA2 0.479 4.439 3.960 0.000 0.000 0.242 36 G HA3 0.479 4.439 3.960 0.000 0.000 0.242 36 G C -0.406 174.499 174.900 0.009 0.000 1.247 36 G CA -0.021 45.074 45.100 -0.009 0.000 0.840 36 G HN 0.930 nan 8.290 nan 0.000 0.578 37 V N 0.944 120.877 119.914 0.030 0.000 2.638 37 V HA 0.581 4.701 4.120 0.000 0.000 0.306 37 V C 0.287 176.434 176.094 0.088 0.000 1.052 37 V CA -0.693 61.662 62.300 0.092 0.000 0.885 37 V CB 0.958 32.838 31.823 0.094 0.000 0.999 37 V HN 1.295 nan 8.190 nan 0.000 0.424 38 C N 1.856 121.239 119.300 0.137 0.000 3.285 38 C HA 0.617 5.077 4.460 0.000 0.000 0.320 38 C C 1.631 176.728 174.990 0.179 0.000 1.411 38 C CA -0.507 58.610 59.018 0.165 0.000 1.429 38 C CB 1.234 29.091 27.740 0.196 0.000 1.812 38 C HN 0.951 nan 8.230 nan 0.000 0.454 39 H N 1.220 120.335 119.070 0.075 0.000 2.466 39 H HA -0.095 4.461 4.556 0.000 0.000 0.297 39 H C 2.015 177.365 175.328 0.037 0.000 1.113 39 H CA 2.615 58.692 56.048 0.049 0.000 1.273 39 H CB 0.080 29.862 29.762 0.033 0.000 1.371 39 H HN 0.722 nan 8.280 nan 0.000 0.528 40 S N 0.100 115.844 115.700 0.074 0.000 2.440 40 S HA -0.104 4.366 4.470 0.000 0.000 0.238 40 S C 0.578 175.114 174.600 -0.107 0.000 1.010 40 S CA 0.919 59.087 58.200 -0.053 0.000 0.972 40 S CB -0.037 63.087 63.200 -0.127 0.000 0.774 40 S HN 0.482 nan 8.310 nan 0.000 0.501 66 L N 1.590 122.641 121.223 -0.287 0.000 2.505 66 L HA 0.802 5.142 4.340 0.000 0.000 0.226 66 L C 1.285 177.704 176.870 -0.751 0.000 1.211 66 L CA 0.705 55.205 54.840 -0.567 0.000 0.828 66 L CB 0.091 41.658 42.059 -0.820 0.000 1.331 66 L HN 1.099 nan 8.230 nan 0.000 0.513 67 G N -0.584 107.768 108.800 -0.747 0.000 2.607 67 G HA2 -0.077 3.883 3.960 0.000 0.000 0.613 67 G HA3 -0.077 3.883 3.960 0.000 0.000 0.613 67 G C -0.019 174.826 174.900 -0.092 0.000 1.099 67 G CA -0.024 44.860 45.100 -0.359 0.000 1.280 67 G HN 1.029 nan 8.290 nan 0.000 0.573 68 H N -0.211 118.824 119.070 -0.058 0.000 2.586 68 H HA 0.263 4.819 4.556 0.000 0.000 0.273 68 H C 0.112 175.497 175.328 0.096 0.000 0.997 68 H CA 0.452 56.527 56.048 0.045 0.000 1.177 68 H CB 1.026 30.820 29.762 0.054 0.000 1.471 68 H HN 0.540 nan 8.280 nan 0.000 0.538 69 E N 2.089 122.141 120.200 -0.247 0.000 2.267 69 E HA 0.365 4.715 4.350 0.000 0.000 0.241 69 E C -0.596 176.004 176.600 -0.000 0.000 0.950 69 E CA -0.336 56.002 56.400 -0.103 0.000 0.776 69 E CB 1.230 30.827 29.700 -0.171 0.000 1.207 69 E HN 0.352 nan 8.360 nan 0.000 0.436 70 I N 1.722 122.321 120.570 0.048 0.000 2.392 70 I HA 0.673 4.843 4.170 0.000 0.000 0.295 70 I C -0.010 176.164 176.117 0.096 0.000 0.985 70 I CA -0.750 60.593 61.300 0.072 0.000 1.221 70 I CB 1.674 39.723 38.000 0.082 0.000 1.366 70 I HN 0.344 nan 8.210 nan 0.000 0.467 71 A N 4.002 126.876 122.820 0.089 0.000 2.555 71 A HA 0.905 5.225 4.320 0.000 0.000 0.297 71 A C -0.514 177.119 177.584 0.083 0.000 1.060 71 A CA -0.070 52.028 52.037 0.101 0.000 0.710 71 A CB 1.614 20.670 19.000 0.094 0.000 1.282 71 A HN 1.027 nan 8.150 nan 0.000 0.399 72 G N 0.716 109.572 108.800 0.093 0.000 2.325 72 G HA2 0.485 4.446 3.960 0.000 0.000 0.295 72 G HA3 0.485 4.446 3.960 0.000 0.000 0.295 72 G C -1.683 173.274 174.900 0.094 0.000 1.274 72 G CA -0.866 44.283 45.100 0.081 0.000 0.857 72 G HN 0.675 nan 8.290 nan 0.000 0.499 73 K N 0.046 120.501 120.400 0.092 0.000 2.130 73 K HA 0.517 4.837 4.320 0.000 0.000 0.268 73 K C -0.110 176.556 176.600 0.110 0.000 0.983 73 K CA -0.636 55.709 56.287 0.097 0.000 0.893 73 K CB 2.264 34.815 32.500 0.085 0.000 1.066 73 K HN 0.338 nan 8.250 nan 0.000 0.450 74 I N 3.023 123.654 120.570 0.102 0.000 2.505 74 I HA -0.095 4.075 4.170 0.000 0.000 0.287 74 I C 1.410 177.575 176.117 0.080 0.000 1.104 74 I CA 0.343 61.698 61.300 0.091 0.000 1.387 74 I CB 0.666 38.718 38.000 0.088 0.000 1.404 74 I HN 0.737 nan 8.210 nan 0.000 0.528 75 E N 5.446 125.693 120.200 0.078 0.000 2.102 75 E HA 0.029 4.379 4.350 0.000 0.000 0.190 75 E C 0.194 176.792 176.600 -0.003 0.000 0.971 75 E CA 0.932 57.358 56.400 0.043 0.000 0.821 75 E CB 0.449 30.155 29.700 0.010 0.000 0.777 75 E HN 0.658 nan 8.360 nan 0.000 0.460 76 E N -0.696 119.499 120.200 -0.008 0.000 2.375 76 E HA 0.382 4.732 4.350 0.000 0.000 0.280 76 E C -1.557 175.036 176.600 -0.011 0.000 0.972 76 E CA -0.730 55.659 56.400 -0.019 0.000 0.782 76 E CB 1.771 31.443 29.700 -0.047 0.000 1.229 76 E HN -0.007 nan 8.360 nan 0.000 0.439 77 V N 0.562 120.466 119.914 -0.017 0.000 2.715 77 V HA 0.903 5.023 4.120 0.000 0.000 0.310 77 V C 0.491 176.562 176.094 -0.037 0.000 1.054 77 V CA -0.083 62.200 62.300 -0.028 0.000 0.928 77 V CB 1.402 33.201 31.823 -0.040 0.000 1.007 77 V HN 0.708 nan 8.190 nan 0.000 0.437 78 G N 2.090 110.865 108.800 -0.041 0.000 2.594 78 G HA2 0.226 4.186 3.960 0.000 0.000 0.243 78 G HA3 0.226 4.186 3.960 0.000 0.000 0.243 78 G C 0.581 175.449 174.900 -0.053 0.000 1.229 78 G CA 0.340 45.420 45.100 -0.034 0.000 0.843 78 G HN 1.046 nan 8.290 nan 0.000 0.578 79 D N -0.384 119.994 120.400 -0.036 0.000 2.384 79 D HA -0.125 4.515 4.640 0.000 0.000 0.222 79 D C 1.138 177.408 176.300 -0.050 0.000 0.976 79 D CA 0.980 54.957 54.000 -0.038 0.000 0.915 79 D CB 0.218 41.006 40.800 -0.021 0.000 0.896 79 D HN 0.664 nan 8.370 nan 0.000 0.523 80 E N 0.010 120.174 120.200 -0.060 0.000 2.498 80 E HA 0.124 4.474 4.350 0.000 0.000 0.203 80 E C 0.067 176.554 176.600 -0.188 0.000 1.013 80 E CA -0.247 56.117 56.400 -0.059 0.000 0.927 80 E CB 1.316 31.021 29.700 0.008 0.000 1.012 80 E HN 0.037 nan 8.360 nan 0.000 0.482 81 V N 2.040 121.768 119.914 -0.309 0.000 2.655 81 V HA 0.036 4.157 4.120 0.000 0.000 0.300 81 V C 0.143 175.905 176.094 -0.553 0.000 1.044 81 V CA 0.138 62.017 62.300 -0.701 0.000 1.095 81 V CB 1.166 32.742 31.823 -0.411 0.000 0.952 81 V HN -0.102 nan 8.190 nan 0.000 0.485 82 V N 3.471 122.921 119.914 -0.772 0.000 2.709 82 V HA 0.791 4.911 4.120 0.000 0.000 0.308 82 V C 0.792 176.818 176.094 -0.114 0.000 1.062 82 V CA 0.334 62.467 62.300 -0.279 0.000 0.901 82 V CB 1.227 32.980 31.823 -0.115 0.000 1.003 82 V HN 1.098 nan 8.190 nan 0.000 0.425 83 G N 3.250 111.978 108.800 -0.121 0.000 2.176 83 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 83 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 83 G C -0.410 174.184 174.900 -0.510 0.000 0.979 83 G CA 0.434 45.370 45.100 -0.273 0.000 0.641 83 G HN 0.697 nan 8.290 nan 0.000 0.530 84 Y N 0.289 120.536 120.300 -0.089 0.000 2.492 84 Y HA 0.720 5.270 4.550 0.000 0.000 0.346 84 Y C 0.328 176.193 175.900 -0.059 0.000 0.997 84 Y CA -0.619 57.450 58.100 -0.052 0.000 1.025 84 Y CB 2.356 40.802 38.460 -0.024 0.000 1.263 84 Y HN 0.161 nan 8.280 nan 0.000 0.454 85 S N 1.044 116.810 115.700 0.111 0.000 2.632 85 S HA 0.411 4.881 4.470 0.000 0.000 0.289 85 S C -1.028 173.610 174.600 0.064 0.000 1.115 85 S CA -1.302 56.930 58.200 0.054 0.000 0.889 85 S CB 1.914 65.124 63.200 0.017 0.000 1.116 85 S HN 0.565 nan 8.310 nan 0.000 0.486 86 K N 0.206 120.630 120.400 0.039 0.000 2.485 86 K HA 0.293 4.613 4.320 0.000 0.000 0.277 86 K C 1.174 177.802 176.600 0.046 0.000 0.990 86 K CA 1.292 57.603 56.287 0.040 0.000 0.994 86 K CB -0.268 32.246 32.500 0.023 0.000 0.906 86 K HN 0.940 nan 8.250 nan 0.000 0.488 87 G N 2.700 111.534 108.800 0.057 0.000 2.241 87 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 87 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 87 G C -0.331 174.609 174.900 0.065 0.000 0.998 87 G CA 0.198 45.331 45.100 0.055 0.000 0.621 87 G HN 0.745 nan 8.290 nan 0.000 0.519 88 D N 0.620 121.069 120.400 0.082 0.000 2.455 88 D HA 0.371 5.011 4.640 0.000 0.000 0.241 88 D C 0.402 176.769 176.300 0.111 0.000 1.138 88 D CA -0.031 54.029 54.000 0.101 0.000 0.877 88 D CB 1.413 42.304 40.800 0.153 0.000 1.187 88 D HN 0.252 nan 8.370 nan 0.000 0.451 89 L N 3.927 125.213 121.223 0.105 0.000 2.276 89 L HA 0.354 4.694 4.340 0.000 0.000 0.286 89 L C -0.499 176.459 176.870 0.145 0.000 1.061 89 L CA -0.393 54.513 54.840 0.109 0.000 0.807 89 L CB 1.013 43.125 42.059 0.088 0.000 1.177 89 L HN 0.209 nan 8.230 nan 0.000 0.429 90 V N 2.231 122.239 119.914 0.157 0.000 3.159 90 V HA 1.036 5.157 4.120 0.000 0.000 0.308 90 V C -0.479 175.742 176.094 0.210 0.000 1.190 90 V CA -0.463 61.959 62.300 0.204 0.000 1.037 90 V CB 1.165 33.107 31.823 0.200 0.000 1.060 90 V HN 1.029 nan 8.190 nan 0.000 0.437 91 A N 1.475 124.471 122.820 0.293 0.000 2.354 91 A HA 0.995 5.315 4.320 0.000 0.000 0.321 91 A C -0.786 177.037 177.584 0.399 0.000 1.125 91 A CA -0.799 51.431 52.037 0.321 0.000 0.799 91 A CB 1.968 21.183 19.000 0.357 0.000 1.293 91 A HN 1.588 nan 8.150 nan 0.000 0.452 92 V N 1.449 121.516 119.914 0.254 0.000 2.789 92 V HA 0.369 4.489 4.120 0.000 0.000 0.311 92 V C -0.495 175.402 176.094 -0.330 0.000 1.073 92 V CA -1.016 61.322 62.300 0.064 0.000 0.921 92 V CB 2.003 33.863 31.823 0.062 0.000 1.009 92 V HN 0.895 nan 8.190 nan 0.000 0.426 93 N N 5.885 124.208 118.700 -0.628 0.000 2.406 93 N HA 0.299 5.039 4.740 0.000 0.000 0.251 93 N C -1.377 173.897 175.510 -0.393 0.000 1.069 93 N CA -2.073 50.506 53.050 -0.784 0.000 0.947 93 N CB 1.778 39.829 38.487 -0.726 0.000 1.111 93 N HN 0.369 nan 8.380 nan 0.000 0.497 94 P HA -0.028 nan 4.420 nan 0.000 0.231 94 P C 0.165 177.291 177.300 -0.290 0.000 1.168 94 P CA 0.176 63.207 63.100 -0.115 0.000 0.779 94 P CB 0.524 32.337 31.700 0.187 0.000 0.844 95 L N 1.579 122.474 121.223 -0.546 0.000 2.259 95 L HA 0.301 4.641 4.340 0.000 0.000 0.288 95 L C -0.415 176.090 176.870 -0.607 0.000 1.051 95 L CA -0.213 54.176 54.840 -0.751 0.000 0.824 95 L CB 0.227 41.723 42.059 -0.940 0.000 1.206 95 L HN -0.108 nan 8.230 nan 0.000 0.429 96 Q N 3.833 123.289 119.800 -0.573 0.000 2.327 96 Q HA 0.591 4.932 4.340 0.000 0.000 0.270 96 Q C 0.165 176.017 176.000 -0.247 0.000 1.022 96 Q CA -0.683 54.766 55.803 -0.589 0.000 0.773 96 Q CB 1.793 29.966 28.738 -0.941 0.000 1.251 96 Q HN 0.807 nan 8.270 nan 0.000 0.457 97 G N 1.280 110.020 108.800 -0.102 0.000 2.569 97 G HA2 0.124 4.084 3.960 0.000 0.000 0.249 97 G HA3 0.124 4.084 3.960 0.000 0.000 0.249 97 G C 0.563 175.448 174.900 -0.024 0.000 1.216 97 G CA -0.400 44.670 45.100 -0.049 0.000 0.845 97 G HN 0.759 nan 8.290 nan 0.000 0.568 98 E N -0.307 119.882 120.200 -0.020 0.000 2.358 98 E HA 0.209 4.559 4.350 0.000 0.000 0.195 98 E C 1.740 178.337 176.600 -0.005 0.000 1.010 98 E CA 0.915 57.307 56.400 -0.012 0.000 0.856 98 E CB -0.007 29.690 29.700 -0.005 0.000 0.795 98 E HN 1.163 nan 8.360 nan 0.000 0.504 99 G N 0.586 109.383 108.800 -0.004 0.000 2.284 99 G HA2 -0.439 3.521 3.960 0.000 0.000 0.230 99 G HA3 -0.439 3.521 3.960 0.000 0.000 0.230 99 G C 1.279 176.172 174.900 -0.012 0.000 1.021 99 G CA 0.335 45.427 45.100 -0.013 0.000 0.619 99 G HN 0.379 nan 8.290 nan 0.000 0.510 100 N N 0.524 119.224 118.700 -0.000 0.000 2.333 100 N HA 0.073 4.813 4.740 0.000 0.000 0.178 100 N C 1.789 177.306 175.510 0.012 0.000 1.018 100 N CA 1.386 54.438 53.050 0.003 0.000 0.882 100 N CB -0.301 38.193 38.487 0.010 0.000 0.984 100 N HN 1.110 nan 8.380 nan 0.000 0.434 101 C N -0.470 118.849 119.300 0.032 0.000 2.705 101 C HA 0.153 4.613 4.460 0.000 0.000 0.382 101 C C 1.972 176.981 174.990 0.032 0.000 1.322 101 C CA -1.034 58.023 59.018 0.065 0.000 2.290 101 C CB -0.675 27.138 27.740 0.122 0.000 2.650 101 C HN 0.566 nan 8.230 nan 0.000 0.695 102 Y N 1.408 121.638 120.300 -0.117 0.000 2.102 102 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 102 Y C 2.126 177.814 175.900 -0.353 0.000 1.178 102 Y CA 2.581 60.511 58.100 -0.282 0.000 1.146 102 Y CB -0.788 37.389 38.460 -0.472 0.000 0.968 102 Y HN 0.800 nan 8.280 nan 0.000 0.504 103 Y N -1.461 118.817 120.300 -0.037 0.000 2.242 103 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 103 Y C 2.864 178.669 175.900 -0.158 0.000 1.137 103 Y CA 1.407 59.426 58.100 -0.134 0.000 1.181 103 Y CB -1.141 37.296 38.460 -0.038 0.000 0.989 103 Y HN 0.215 nan 8.280 nan 0.000 0.527 104 C N -0.213 119.088 119.300 0.002 0.000 2.446 104 C HA -0.132 4.329 4.460 0.000 0.000 0.277 104 C C 2.686 177.622 174.990 -0.091 0.000 1.275 104 C CA 0.735 59.739 59.018 -0.023 0.000 1.727 104 C CB -0.921 26.816 27.740 -0.006 0.000 2.010 104 C HN 0.494 nan 8.230 nan 0.000 0.486 105 R N 1.268 121.675 120.500 -0.155 0.000 2.096 105 R HA -0.071 4.269 4.340 0.000 0.000 0.235 105 R C 1.790 177.956 176.300 -0.223 0.000 1.127 105 R CA 1.578 57.573 56.100 -0.176 0.000 0.968 105 R CB -0.430 29.762 30.300 -0.181 0.000 0.861 105 R HN 0.719 nan 8.270 nan 0.000 0.440 106 I N -3.025 117.334 120.570 -0.352 0.000 3.735 106 I HA 0.341 4.511 4.170 0.000 0.000 0.310 106 I C 0.734 176.765 176.117 -0.142 0.000 1.270 106 I CA 0.530 61.652 61.300 -0.297 0.000 1.207 106 I CB 0.431 38.149 38.000 -0.470 0.000 1.013 106 I HN 0.178 nan 8.210 nan 0.000 0.452 107 G N 1.621 110.364 108.800 -0.095 0.000 2.132 107 G HA2 -0.207 3.753 3.960 0.000 0.000 0.228 107 G HA3 -0.207 3.753 3.960 0.000 0.000 0.228 107 G C -0.004 174.928 174.900 0.053 0.000 1.000 107 G CA -0.001 45.088 45.100 -0.018 0.000 0.693 107 G HN 0.528 nan 8.290 nan 0.000 0.515 108 E N 0.560 120.801 120.200 0.068 0.000 3.351 108 E HA 0.155 4.505 4.350 0.000 0.000 0.220 108 E C 1.502 178.161 176.600 0.098 0.000 1.150 108 E CA 0.253 56.753 56.400 0.166 0.000 1.359 108 E CB 0.083 29.878 29.700 0.159 0.000 1.365 108 E HN 0.894 nan 8.360 nan 0.000 0.434 109 E N 0.889 121.161 120.200 0.120 0.000 2.267 109 E HA -0.247 4.103 4.350 0.000 0.000 0.197 109 E C 1.424 178.014 176.600 -0.017 0.000 0.998 109 E CA 1.115 57.544 56.400 0.049 0.000 0.830 109 E CB -0.384 29.346 29.700 0.050 0.000 0.751 109 E HN 0.379 nan 8.360 nan 0.000 0.491 110 H N 1.052 120.055 119.070 -0.110 0.000 2.521 110 H HA -0.012 4.544 4.556 0.000 0.000 0.286 110 H C 1.442 176.650 175.328 -0.201 0.000 1.034 110 H CA 0.696 56.614 56.048 -0.217 0.000 1.278 110 H CB -0.330 29.308 29.762 -0.205 0.000 1.386 110 H HN 0.284 nan 8.280 nan 0.000 0.567 111 L N 1.239 122.115 121.223 -0.578 0.000 2.791 111 L HA 0.163 4.503 4.340 0.000 0.000 0.239 111 L C 0.704 177.383 176.870 -0.320 0.000 1.203 111 L CA -0.617 53.898 54.840 -0.541 0.000 1.002 111 L CB 0.212 41.797 42.059 -0.789 0.000 1.295 111 L HN 0.179 nan 8.230 nan 0.000 0.504 112 C N 0.580 119.796 119.300 -0.140 0.000 2.641 112 C HA -0.071 4.389 4.460 0.000 0.000 0.412 112 C C 1.922 176.906 174.990 -0.010 0.000 1.312 112 C CA -0.083 58.929 59.018 -0.011 0.000 1.838 112 C CB 0.414 28.136 27.740 -0.029 0.000 2.682 112 C HN 0.504 nan 8.230 nan 0.000 0.627 113 D N 1.328 121.767 120.400 0.066 0.000 2.224 113 D HA 0.004 4.644 4.640 0.000 0.000 0.205 113 D C 0.659 176.979 176.300 0.032 0.000 0.965 113 D CA 1.280 55.313 54.000 0.055 0.000 0.852 113 D CB 0.068 40.925 40.800 0.095 0.000 0.947 113 D HN 0.654 nan 8.370 nan 0.000 0.494 114 S N 1.295 117.011 115.700 0.027 0.000 2.317 114 S HA 0.230 4.700 4.470 0.000 0.000 0.144 114 S C -2.532 172.074 174.600 0.010 0.000 1.660 114 S CA -1.029 57.186 58.200 0.025 0.000 1.273 114 S CB 2.342 65.558 63.200 0.026 0.000 1.330 114 S HN 0.071 nan 8.310 nan 0.000 0.395 115 P HA 0.367 nan 4.420 nan 0.000 0.276 115 P C -0.548 176.748 177.300 -0.007 0.000 1.244 115 P CA -0.691 62.391 63.100 -0.031 0.000 0.801 115 P CB 0.832 32.490 31.700 -0.070 0.000 1.006 116 R N 1.908 122.360 120.500 -0.080 0.000 2.215 116 R HA 0.290 4.630 4.340 0.000 0.000 0.337 116 R C -1.411 174.866 176.300 -0.037 0.000 1.010 116 R CA -0.385 55.651 56.100 -0.106 0.000 0.871 116 R CB -0.076 30.053 30.300 -0.285 0.000 1.134 116 R HN 0.478 nan 8.270 nan 0.000 0.477 117 W N 8.254 129.497 121.300 -0.095 0.000 2.299 117 W HA 0.316 4.976 4.660 0.000 0.000 0.319 117 W C -1.020 175.503 176.519 0.006 0.000 1.008 117 W CA -1.783 55.517 57.345 -0.076 0.000 1.384 117 W CB 0.490 29.910 29.460 -0.065 0.000 1.220 117 W HN 0.518 nan 8.180 nan 0.000 0.402 118 L N 6.061 127.511 121.223 0.377 0.000 2.584 118 L HA 0.149 4.489 4.340 0.000 0.000 0.272 118 L C 1.516 178.512 176.870 0.210 0.000 1.195 118 L CA 1.584 56.603 54.840 0.299 0.000 0.920 118 L CB -0.163 42.028 42.059 0.218 0.000 1.173 118 L HN 0.844 nan 8.230 nan 0.000 0.489 119 G N 2.945 111.793 108.800 0.080 0.000 2.175 119 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 119 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 119 G C 0.576 175.355 174.900 -0.201 0.000 0.982 119 G CA 0.150 45.210 45.100 -0.066 0.000 0.641 119 G HN 0.502 nan 8.290 nan 0.000 0.527 120 I N 0.163 120.603 120.570 -0.218 0.000 3.650 120 I HA 0.193 4.363 4.170 0.000 0.000 0.261 120 I C 1.493 177.527 176.117 -0.138 0.000 1.154 120 I CA 1.741 62.832 61.300 -0.349 0.000 1.418 120 I CB -0.687 36.843 38.000 -0.784 0.000 1.539 120 I HN 0.335 nan 8.210 nan 0.000 0.449 121 N N -0.317 118.391 118.700 0.013 0.000 2.194 121 N HA 0.181 4.921 4.740 0.000 0.000 0.231 121 N C -0.498 175.136 175.510 0.207 0.000 1.247 121 N CA -0.132 52.966 53.050 0.079 0.000 0.884 121 N CB 0.565 39.112 38.487 0.101 0.000 1.146 121 N HN 0.107 nan 8.380 nan 0.000 0.516 122 F N 0.463 120.408 119.950 -0.008 0.000 2.619 122 F HA 0.367 4.894 4.527 0.000 0.000 0.308 122 F C -1.077 174.718 175.800 -0.008 0.000 1.097 122 F CA -1.194 56.810 58.000 0.006 0.000 0.953 122 F CB 1.593 40.610 39.000 0.029 0.000 1.287 122 F HN -0.192 nan 8.300 nan 0.000 0.446 123 D N 2.471 122.626 120.400 -0.408 0.000 2.531 123 D HA 0.273 4.913 4.640 0.000 0.000 0.239 123 D C 0.379 176.660 176.300 -0.031 0.000 1.144 123 D CA 0.791 54.661 54.000 -0.217 0.000 0.869 123 D CB 1.191 41.822 40.800 -0.282 0.000 1.160 123 D HN 0.745 nan 8.370 nan 0.000 0.484 124 G N 0.605 109.389 108.800 -0.027 0.000 2.782 124 G HA2 0.440 4.400 3.960 0.000 0.000 0.201 124 G HA3 0.440 4.400 3.960 0.000 0.000 0.201 124 G C 0.522 175.451 174.900 0.048 0.000 1.374 124 G CA 0.053 45.162 45.100 0.016 0.000 1.039 124 G HN 0.436 nan 8.290 nan 0.000 0.576 125 A N -1.525 121.340 122.820 0.075 0.000 2.251 125 A HA 0.305 4.625 4.320 0.000 0.000 0.209 125 A C 0.453 178.173 177.584 0.226 0.000 1.187 125 A CA -0.092 52.022 52.037 0.128 0.000 0.823 125 A CB -0.262 18.807 19.000 0.114 0.000 0.846 125 A HN 0.406 nan 8.150 nan 0.000 0.486 126 Y N 0.871 121.157 120.300 -0.023 0.000 3.103 126 Y HA 0.485 5.035 4.550 0.000 0.000 0.389 126 Y C 0.861 176.740 175.900 -0.035 0.000 1.082 126 Y CA -0.365 57.716 58.100 -0.032 0.000 1.987 126 Y CB -1.230 37.212 38.460 -0.031 0.000 2.096 126 Y HN 0.423 nan 8.280 nan 0.000 0.423 127 A N -0.740 122.134 122.820 0.089 0.000 2.536 127 A HA 0.473 4.793 4.320 0.000 0.000 0.293 127 A C 0.735 178.281 177.584 -0.064 0.000 1.119 127 A CA -0.725 51.323 52.037 0.018 0.000 0.654 127 A CB 0.754 19.779 19.000 0.041 0.000 1.291 127 A HN 0.251 nan 8.150 nan 0.000 0.439 128 E N -1.032 119.082 120.200 -0.142 0.000 2.152 128 E HA 0.018 4.368 4.350 0.000 0.000 0.192 128 E C -0.748 175.467 176.600 -0.641 0.000 0.983 128 E CA 1.279 57.437 56.400 -0.403 0.000 0.818 128 E CB 0.002 29.413 29.700 -0.482 0.000 0.758 128 E HN 0.502 nan 8.360 nan 0.000 0.467 129 Y N -1.103 119.213 120.300 0.027 0.000 2.553 129 Y HA 0.517 5.067 4.550 0.000 0.000 0.347 129 Y C -0.502 175.419 175.900 0.035 0.000 1.019 129 Y CA -1.099 57.019 58.100 0.031 0.000 1.032 129 Y CB 2.068 40.542 38.460 0.024 0.000 1.284 129 Y HN -0.299 nan 8.280 nan 0.000 0.466 130 V N 3.832 123.879 119.914 0.221 0.000 2.932 130 V HA 0.551 4.671 4.120 0.000 0.000 0.307 130 V C -1.623 174.560 176.094 0.148 0.000 1.147 130 V CA -0.760 61.629 62.300 0.149 0.000 0.951 130 V CB 1.968 33.865 31.823 0.123 0.000 1.031 130 V HN 0.611 nan 8.190 nan 0.000 0.426 131 I N 6.031 126.690 120.570 0.150 0.000 2.331 131 I HA 0.394 4.564 4.170 0.000 0.000 0.292 131 I C -0.070 176.171 176.117 0.206 0.000 0.998 131 I CA -0.325 61.076 61.300 0.168 0.000 1.267 131 I CB 1.664 39.777 38.000 0.187 0.000 1.386 131 I HN 0.314 nan 8.210 nan 0.000 0.476 132 V N 9.880 129.885 119.914 0.151 0.000 2.333 132 V HA 0.183 4.304 4.120 0.000 0.000 0.274 132 V C -1.424 174.746 176.094 0.127 0.000 1.028 132 V CA -1.249 61.130 62.300 0.133 0.000 0.851 132 V CB 1.363 33.252 31.823 0.109 0.000 1.000 132 V HN 0.574 nan 8.190 nan 0.000 0.456 133 P HA -0.181 nan 4.420 nan 0.000 0.217 133 P C 0.355 177.745 177.300 0.150 0.000 1.158 133 P CA 1.648 64.787 63.100 0.064 0.000 0.887 133 P CB 0.122 31.771 31.700 -0.085 0.000 0.792 134 H N -2.793 116.349 119.070 0.121 0.000 2.865 134 H HA 0.097 4.654 4.556 0.000 0.000 0.362 134 H C 0.445 175.774 175.328 0.002 0.000 1.114 134 H CA -0.771 55.307 56.048 0.050 0.000 1.208 134 H CB 1.030 30.764 29.762 -0.046 0.000 1.727 134 H HN -0.034 nan 8.280 nan 0.000 0.534 135 Y N 3.636 123.888 120.300 -0.081 0.000 2.483 135 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 135 Y C 2.025 177.899 175.900 -0.044 0.000 1.143 135 Y CA 1.116 59.123 58.100 -0.153 0.000 1.289 135 Y CB -0.313 37.977 38.460 -0.283 0.000 0.983 135 Y HN 0.439 nan 8.280 nan 0.000 0.556 136 K N -0.444 119.818 120.400 -0.230 0.000 2.360 136 K HA -0.191 4.130 4.320 0.000 0.000 0.201 136 K C 0.557 177.009 176.600 -0.245 0.000 1.046 136 K CA 1.448 57.553 56.287 -0.302 0.000 0.945 136 K CB -0.737 31.388 32.500 -0.625 0.000 0.750 136 K HN 0.397 nan 8.250 nan 0.000 0.464 137 Y N 1.355 121.656 120.300 0.001 0.000 2.471 137 Y HA 0.254 4.804 4.550 0.000 0.000 0.286 137 Y C 0.884 176.838 175.900 0.090 0.000 1.188 137 Y CA -0.100 58.001 58.100 0.002 0.000 1.286 137 Y CB -0.160 38.255 38.460 -0.077 0.000 1.072 137 Y HN 0.007 nan 8.280 nan 0.000 0.517 138 M N -1.187 118.548 119.600 0.225 0.000 2.494 138 M HA 0.309 4.789 4.480 0.000 0.000 0.300 138 M C -1.436 175.148 176.300 0.472 0.000 1.189 138 M CA -0.801 54.663 55.300 0.274 0.000 0.982 138 M CB 1.578 34.156 32.600 -0.037 0.000 1.534 138 M HN -0.016 nan 8.290 nan 0.000 0.488 139 Y N 0.803 121.320 120.300 0.362 0.000 2.332 139 Y HA 0.321 4.871 4.550 0.000 0.000 0.325 139 Y C -0.976 175.047 175.900 0.205 0.000 1.054 139 Y CA -0.949 57.295 58.100 0.240 0.000 1.119 139 Y CB 1.276 39.730 38.460 -0.010 0.000 1.168 139 Y HN 0.499 nan 8.280 nan 0.000 0.439 140 K N 6.494 126.898 120.400 0.007 0.000 2.436 140 K HA 0.239 4.559 4.320 0.000 0.000 0.282 140 K C -0.782 175.914 176.600 0.159 0.000 1.044 140 K CA 0.094 56.434 56.287 0.088 0.000 1.028 140 K CB 0.474 32.947 32.500 -0.046 0.000 0.919 140 K HN 0.603 nan 8.250 nan 0.000 0.474 141 L N 3.952 125.284 121.223 0.182 0.000 2.326 141 L HA 0.263 4.603 4.340 0.000 0.000 0.278 141 L C 1.353 178.283 176.870 0.100 0.000 1.092 141 L CA -0.119 54.819 54.840 0.163 0.000 0.810 141 L CB 1.010 43.150 42.059 0.134 0.000 1.153 141 L HN 0.675 nan 8.230 nan 0.000 0.439 142 R N 0.748 121.300 120.500 0.087 0.000 2.470 142 R HA 0.151 4.491 4.340 0.000 0.000 0.210 142 R C 1.804 178.129 176.300 0.042 0.000 0.873 142 R CA -0.077 56.055 56.100 0.054 0.000 1.015 142 R CB 0.547 30.873 30.300 0.043 0.000 1.348 142 R HN 0.523 nan 8.270 nan 0.000 0.650 143 R N 0.329 120.856 120.500 0.045 0.000 2.191 143 R HA 0.247 4.587 4.340 0.000 0.000 0.196 143 R C 0.099 176.415 176.300 0.028 0.000 0.991 143 R CA 0.195 56.312 56.100 0.030 0.000 1.075 143 R CB 0.453 30.766 30.300 0.022 0.000 1.040 143 R HN -0.042 nan 8.270 nan 0.000 0.526 144 L N 2.668 123.911 121.223 0.034 0.000 2.421 144 L HA 0.245 4.585 4.340 0.000 0.000 0.263 144 L C -0.292 176.602 176.870 0.041 0.000 1.122 144 L CA -0.941 53.918 54.840 0.031 0.000 0.804 144 L CB 0.975 43.049 42.059 0.026 0.000 1.150 144 L HN 0.262 nan 8.230 nan 0.000 0.457 145 N N 0.456 119.177 118.700 0.035 0.000 2.485 145 N HA 0.453 5.193 4.740 0.000 0.000 0.280 145 N C 0.471 176.007 175.510 0.044 0.000 1.205 145 N CA -0.257 52.816 53.050 0.038 0.000 0.959 145 N CB 1.083 39.587 38.487 0.028 0.000 1.206 145 N HN 0.590 nan 8.380 nan 0.000 0.545 146 A N 0.173 123.021 122.820 0.047 0.000 1.903 146 A HA -0.173 4.147 4.320 0.000 0.000 0.219 146 A C 1.957 179.566 177.584 0.042 0.000 1.191 146 A CA 2.197 54.265 52.037 0.052 0.000 0.638 146 A CB -1.353 17.675 19.000 0.046 0.000 0.823 146 A HN 0.486 nan 8.150 nan 0.000 0.451 147 V N 0.048 119.979 119.914 0.028 0.000 2.332 147 V HA -0.298 3.823 4.120 0.000 0.000 0.248 147 V C 2.404 178.512 176.094 0.024 0.000 1.055 147 V CA 2.400 64.713 62.300 0.020 0.000 1.038 147 V CB -0.929 30.901 31.823 0.012 0.000 0.651 147 V HN 0.673 nan 8.190 nan 0.000 0.450 148 E N 0.215 120.430 120.200 0.025 0.000 2.106 148 E HA -0.140 4.210 4.350 0.000 0.000 0.192 148 E C 2.265 178.882 176.600 0.029 0.000 0.984 148 E CA 1.279 57.693 56.400 0.023 0.000 0.806 148 E CB -0.282 29.429 29.700 0.019 0.000 0.750 148 E HN 0.621 nan 8.360 nan 0.000 0.458 149 A N 1.426 124.270 122.820 0.041 0.000 1.903 149 A HA 0.119 4.439 4.320 0.000 0.000 0.213 149 A C 2.407 180.039 177.584 0.079 0.000 1.185 149 A CA 1.057 53.127 52.037 0.055 0.000 0.628 149 A CB -0.551 18.493 19.000 0.074 0.000 0.830 149 A HN 0.252 nan 8.150 nan 0.000 0.446 150 A N 0.864 123.727 122.820 0.073 0.000 1.909 150 A HA -0.193 4.128 4.320 0.000 0.000 0.221 150 A C 0.205 177.829 177.584 0.067 0.000 1.223 150 A CA 2.408 54.487 52.037 0.071 0.000 0.658 150 A CB -1.975 17.052 19.000 0.045 0.000 0.831 150 A HN 0.454 nan 8.150 nan 0.000 0.462 151 P HA -0.101 nan 4.420 nan 0.000 0.218 151 P C 1.124 178.473 177.300 0.082 0.000 1.148 151 P CA 0.760 63.895 63.100 0.058 0.000 0.822 151 P CB -0.103 31.624 31.700 0.045 0.000 0.784 152 L N -0.726 120.548 121.223 0.086 0.000 2.201 152 L HA -0.107 4.233 4.340 0.000 0.000 0.212 152 L C 2.247 179.219 176.870 0.170 0.000 1.105 152 L CA 2.070 56.968 54.840 0.097 0.000 0.775 152 L CB -2.169 39.921 42.059 0.051 0.000 0.913 152 L HN 0.106 nan 8.230 nan 0.000 0.440 153 T N -5.485 109.189 114.554 0.200 0.000 3.098 153 T HA -0.136 4.214 4.350 0.000 0.000 0.266 153 T C 1.667 176.452 174.700 0.141 0.000 1.145 153 T CA 0.929 63.147 62.100 0.197 0.000 1.092 153 T CB -0.563 68.378 68.868 0.122 0.000 0.908 153 T HN 0.435 nan 8.240 nan 0.000 0.526 154 C N -0.057 119.341 119.300 0.163 0.000 3.002 154 C HA 0.396 4.856 4.460 0.000 0.000 0.274 154 C C 2.817 177.903 174.990 0.160 0.000 2.224 154 C CA 0.635 59.775 59.018 0.204 0.000 1.788 154 C CB 0.090 27.998 27.740 0.282 0.000 1.444 154 C HN 0.463 nan 8.230 nan 0.000 0.740 155 S N 1.098 116.882 115.700 0.139 0.000 2.382 155 S HA 0.019 4.489 4.470 0.000 0.000 0.228 155 S C 1.805 176.465 174.600 0.099 0.000 1.027 155 S CA 1.642 59.908 58.200 0.110 0.000 0.991 155 S CB -0.765 62.488 63.200 0.089 0.000 0.823 155 S HN 0.857 nan 8.310 nan 0.000 0.469 156 G N 1.862 110.721 108.800 0.099 0.000 2.433 156 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 156 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 156 G C 1.345 176.312 174.900 0.111 0.000 1.186 156 G CA 0.663 45.817 45.100 0.089 0.000 0.779 156 G HN 0.471 nan 8.290 nan 0.000 0.543 157 I N 0.697 121.337 120.570 0.117 0.000 2.179 157 I HA -0.188 3.982 4.170 0.000 0.000 0.242 157 I C 3.040 179.225 176.117 0.113 0.000 1.088 157 I CA 1.527 62.891 61.300 0.106 0.000 1.357 157 I CB -0.568 37.483 38.000 0.086 0.000 1.051 157 I HN 0.119 nan 8.210 nan 0.000 0.409 158 T N -0.041 114.573 114.554 0.100 0.000 2.652 158 T HA -0.211 4.140 4.350 0.000 0.000 0.267 158 T C 1.907 176.664 174.700 0.094 0.000 1.039 158 T CA 2.258 64.412 62.100 0.091 0.000 1.153 158 T CB -0.394 68.534 68.868 0.100 0.000 0.863 158 T HN 0.351 nan 8.240 nan 0.000 0.428 159 T N 0.551 115.164 114.554 0.098 0.000 2.788 159 T HA -0.076 4.274 4.350 0.000 0.000 0.268 159 T C 1.597 176.352 174.700 0.092 0.000 1.044 159 T CA 1.080 63.227 62.100 0.078 0.000 1.139 159 T CB -0.432 68.477 68.868 0.068 0.000 0.867 159 T HN 0.489 nan 8.240 nan 0.000 0.454 160 Y N 1.831 122.131 120.300 0.000 0.000 2.181 160 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 160 Y C 2.645 178.537 175.900 -0.012 0.000 1.146 160 Y CA 1.519 59.613 58.100 -0.010 0.000 1.164 160 Y CB -0.111 38.342 38.460 -0.011 0.000 0.982 160 Y HN -0.031 nan 8.280 nan 0.000 0.515 161 R N 0.085 120.687 120.500 0.170 0.000 2.090 161 R HA -0.095 4.245 4.340 0.000 0.000 0.228 161 R C 2.338 178.635 176.300 -0.006 0.000 1.110 161 R CA 1.091 57.231 56.100 0.067 0.000 0.973 161 R CB -0.477 29.860 30.300 0.062 0.000 0.869 161 R HN 0.424 nan 8.270 nan 0.000 0.440 162 A N 0.277 123.102 122.820 0.008 0.000 1.902 162 A HA -0.104 4.216 4.320 0.000 0.000 0.217 162 A C 2.210 179.761 177.584 -0.055 0.000 1.181 162 A CA 1.537 53.569 52.037 -0.008 0.000 0.623 162 A CB -0.514 18.490 19.000 0.008 0.000 0.818 162 A HN 0.221 nan 8.150 nan 0.000 0.443 163 V N -0.002 119.857 119.914 -0.092 0.000 2.343 163 V HA -0.260 3.860 4.120 0.000 0.000 0.247 163 V C 2.642 178.645 176.094 -0.152 0.000 1.051 163 V CA 2.173 64.395 62.300 -0.129 0.000 1.036 163 V CB -0.789 30.934 31.823 -0.166 0.000 0.654 163 V HN 0.517 nan 8.190 nan 0.000 0.451 164 R N 0.075 120.455 120.500 -0.200 0.000 2.081 164 R HA -0.160 4.180 4.340 0.000 0.000 0.235 164 R C 2.344 178.594 176.300 -0.083 0.000 1.131 164 R CA 1.387 57.388 56.100 -0.165 0.000 0.960 164 R CB -0.320 29.878 30.300 -0.170 0.000 0.856 164 R HN 0.484 nan 8.270 nan 0.000 0.436 165 K N 0.118 120.485 120.400 -0.055 0.000 2.362 165 K HA -0.040 4.280 4.320 0.000 0.000 0.200 165 K C 1.821 178.399 176.600 -0.038 0.000 1.046 165 K CA 0.929 57.201 56.287 -0.025 0.000 0.952 165 K CB 0.048 32.548 32.500 0.001 0.000 0.753 165 K HN 0.149 nan 8.250 nan 0.000 0.466 166 A N 0.867 123.651 122.820 -0.059 0.000 2.168 166 A HA -0.037 4.284 4.320 0.000 0.000 0.215 166 A C 0.657 178.206 177.584 -0.057 0.000 1.152 166 A CA 0.512 52.509 52.037 -0.066 0.000 0.716 166 A CB -0.140 18.813 19.000 -0.080 0.000 0.794 166 A HN 0.178 nan 8.150 nan 0.000 0.465 167 S N -1.113 114.555 115.700 -0.053 0.000 3.608 167 S HA -0.139 4.331 4.470 0.000 0.000 0.382 167 S C 0.047 174.621 174.600 -0.043 0.000 0.945 167 S CA 0.698 58.872 58.200 -0.043 0.000 1.256 167 S CB -2.030 61.151 63.200 -0.032 0.000 0.913 167 S HN 0.529 nan 8.310 nan 0.000 0.518 168 L N 1.365 122.557 121.223 -0.051 0.000 2.421 168 L HA 0.719 5.059 4.340 0.000 0.000 0.263 168 L C 0.532 177.381 176.870 -0.036 0.000 1.122 168 L CA -0.585 54.228 54.840 -0.044 0.000 0.804 168 L CB 0.755 42.783 42.059 -0.051 0.000 1.150 168 L HN 0.544 nan 8.230 nan 0.000 0.457 169 D N -0.664 119.719 120.400 -0.027 0.000 2.639 169 D HA 0.311 4.952 4.640 0.000 0.000 0.271 169 D C -2.556 173.735 176.300 -0.015 0.000 1.254 169 D CA -1.495 52.493 54.000 -0.020 0.000 0.810 169 D CB 1.286 42.076 40.800 -0.016 0.000 1.351 169 D HN 0.032 nan 8.370 nan 0.000 0.427 170 P HA -0.057 nan 4.420 nan 0.000 0.221 170 P C 0.990 178.289 177.300 -0.001 0.000 1.145 170 P CA 1.739 64.836 63.100 -0.006 0.000 0.795 170 P CB -0.033 31.664 31.700 -0.005 0.000 0.775 171 T N -5.015 109.537 114.554 -0.002 0.000 3.107 171 T HA 0.180 4.531 4.350 0.000 0.000 0.249 171 T C 0.597 175.298 174.700 0.000 0.000 1.096 171 T CA -0.071 62.029 62.100 0.001 0.000 1.012 171 T CB -0.279 68.589 68.868 -0.001 0.000 0.977 171 T HN 0.035 nan 8.240 nan 0.000 0.527 172 K N 0.685 121.083 120.400 -0.003 0.000 2.185 172 K HA 0.625 4.945 4.320 0.000 0.000 0.240 172 K C -0.823 175.777 176.600 0.000 0.000 0.983 172 K CA -0.790 55.494 56.287 -0.006 0.000 0.873 172 K CB 1.776 34.267 32.500 -0.015 0.000 1.118 172 K HN -0.064 nan 8.250 nan 0.000 0.441 173 T N 1.623 116.175 114.554 -0.002 0.000 2.824 173 T HA 0.369 4.719 4.350 0.000 0.000 0.282 173 T C -1.325 173.368 174.700 -0.011 0.000 0.993 173 T CA -0.671 61.433 62.100 0.006 0.000 0.967 173 T CB 0.938 69.813 68.868 0.012 0.000 0.960 173 T HN 0.308 nan 8.240 nan 0.000 0.441 174 L N 4.195 125.411 121.223 -0.012 0.000 2.325 174 L HA 0.838 5.179 4.340 0.000 0.000 0.278 174 L C -1.356 175.492 176.870 -0.037 0.000 1.023 174 L CA -0.879 53.939 54.840 -0.036 0.000 0.811 174 L CB 1.311 43.343 42.059 -0.045 0.000 1.249 174 L HN 0.559 nan 8.230 nan 0.000 0.431 175 L N 5.819 127.001 121.223 -0.069 0.000 2.305 175 L HA 0.664 5.005 4.340 0.000 0.000 0.284 175 L C -1.257 175.530 176.870 -0.138 0.000 1.013 175 L CA -0.233 54.556 54.840 -0.085 0.000 0.819 175 L CB 1.713 43.723 42.059 -0.082 0.000 1.227 175 L HN 0.433 nan 8.230 nan 0.000 0.417 176 V N 6.110 125.949 119.914 -0.125 0.000 2.357 176 V HA 0.413 4.533 4.120 0.000 0.000 0.284 176 V C -0.100 175.883 176.094 -0.184 0.000 1.018 176 V CA -0.717 61.500 62.300 -0.139 0.000 0.841 176 V CB 1.624 33.394 31.823 -0.087 0.000 0.991 176 V HN 0.550 nan 8.190 nan 0.000 0.437 177 V N 4.169 123.936 119.914 -0.245 0.000 2.498 177 V HA 0.577 4.697 4.120 0.000 0.000 0.279 177 V C 1.183 177.181 176.094 -0.160 0.000 1.048 177 V CA 0.715 62.829 62.300 -0.310 0.000 0.967 177 V CB 0.848 32.425 31.823 -0.410 0.000 0.988 177 V HN 1.240 nan 8.190 nan 0.000 0.473 178 G N 4.255 112.981 108.800 -0.123 0.000 2.272 178 G HA2 -0.158 3.803 3.960 0.000 0.000 0.280 178 G HA3 -0.158 3.803 3.960 0.000 0.000 0.280 178 G C 0.804 175.670 174.900 -0.057 0.000 1.067 178 G CA 0.402 45.462 45.100 -0.066 0.000 0.902 178 G HN 1.411 nan 8.290 nan 0.000 0.500 179 A N -0.674 122.110 122.820 -0.060 0.000 2.172 179 A HA 0.423 4.743 4.320 0.000 0.000 0.216 179 A C 2.382 179.949 177.584 -0.027 0.000 1.154 179 A CA 2.050 54.060 52.037 -0.045 0.000 0.701 179 A CB -0.080 18.893 19.000 -0.044 0.000 0.789 179 A HN 1.620 nan 8.150 nan 0.000 0.465 180 G N -0.881 107.905 108.800 -0.023 0.000 3.088 180 G HA2 0.399 4.359 3.960 0.000 0.000 0.217 180 G HA3 0.399 4.359 3.960 0.000 0.000 0.217 180 G C 0.762 175.654 174.900 -0.014 0.000 1.159 180 G CA 0.570 45.661 45.100 -0.015 0.000 0.760 180 G HN 0.673 nan 8.290 nan 0.000 0.550 181 G N -0.446 108.344 108.800 -0.018 0.000 2.563 181 G HA2 0.408 4.368 3.960 0.000 0.000 0.283 181 G HA3 0.408 4.368 3.960 0.000 0.000 0.283 181 G C 1.276 176.171 174.900 -0.009 0.000 1.309 181 G CA 0.167 45.257 45.100 -0.016 0.000 1.022 181 G HN 0.179 nan 8.290 nan 0.000 0.501 182 G N -0.825 107.973 108.800 -0.004 0.000 2.459 182 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 182 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 182 G C 1.728 176.634 174.900 0.009 0.000 1.183 182 G CA 0.752 45.855 45.100 0.006 0.000 0.776 182 G HN 0.383 nan 8.290 nan 0.000 0.552 183 L N 0.683 121.911 121.223 0.008 0.000 2.109 183 L HA 0.068 4.408 4.340 0.000 0.000 0.207 183 L C 3.172 180.044 176.870 0.002 0.000 1.086 183 L CA 0.824 55.672 54.840 0.014 0.000 0.760 183 L CB -0.544 41.525 42.059 0.015 0.000 0.910 183 L HN 0.343 nan 8.230 nan 0.000 0.437 184 G N -0.154 108.639 108.800 -0.011 0.000 2.421 184 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 184 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 184 G C 1.691 176.581 174.900 -0.017 0.000 1.171 184 G CA 1.370 46.457 45.100 -0.022 0.000 0.775 184 G HN 0.444 nan 8.290 nan 0.000 0.543 185 T N -1.254 113.294 114.554 -0.010 0.000 2.867 185 T HA -0.092 4.258 4.350 0.000 0.000 0.268 185 T C 2.314 177.012 174.700 -0.003 0.000 1.057 185 T CA 1.686 63.782 62.100 -0.008 0.000 1.136 185 T CB -0.203 68.662 68.868 -0.004 0.000 0.874 185 T HN 0.161 nan 8.240 nan 0.000 0.466 186 M N 2.154 121.757 119.600 0.005 0.000 2.132 186 M HA 0.315 4.795 4.480 0.000 0.000 0.263 186 M C 2.460 178.767 176.300 0.011 0.000 1.065 186 M CA 1.522 56.831 55.300 0.014 0.000 1.122 186 M CB -0.814 31.802 32.600 0.027 0.000 1.365 186 M HN 0.332 nan 8.290 nan 0.000 0.411 187 A N -0.890 121.931 122.820 0.002 0.000 1.930 187 A HA -0.064 4.256 4.320 0.000 0.000 0.217 187 A C 2.134 179.706 177.584 -0.021 0.000 1.175 187 A CA 1.827 53.858 52.037 -0.010 0.000 0.627 187 A CB -1.183 17.804 19.000 -0.021 0.000 0.815 187 A HN 0.384 nan 8.150 nan 0.000 0.443 188 V N -0.044 119.858 119.914 -0.020 0.000 2.295 188 V HA -0.311 3.810 4.120 0.000 0.000 0.246 188 V C 2.653 178.736 176.094 -0.018 0.000 1.049 188 V CA 2.212 64.498 62.300 -0.022 0.000 1.024 188 V CB -0.901 30.910 31.823 -0.020 0.000 0.648 188 V HN 0.621 nan 8.190 nan 0.000 0.447 189 Q N -0.544 119.250 119.800 -0.010 0.000 2.061 189 Q HA -0.184 4.157 4.340 0.000 0.000 0.204 189 Q C 2.297 178.295 176.000 -0.004 0.000 0.984 189 Q CA 1.936 57.736 55.803 -0.006 0.000 0.846 189 Q CB -0.247 28.491 28.738 0.001 0.000 0.902 189 Q HN 0.591 nan 8.270 nan 0.000 0.421 190 I N 0.445 121.016 120.570 0.002 0.000 2.179 190 I HA -0.260 3.910 4.170 0.000 0.000 0.242 190 I C 2.433 178.531 176.117 -0.031 0.000 1.088 190 I CA 0.961 62.262 61.300 0.003 0.000 1.357 190 I CB -0.428 37.583 38.000 0.018 0.000 1.051 190 I HN 0.144 nan 8.210 nan 0.000 0.409 191 A N 0.690 123.485 122.820 -0.041 0.000 1.933 191 A HA -0.263 4.057 4.320 0.000 0.000 0.218 191 A C 2.288 179.850 177.584 -0.037 0.000 1.175 191 A CA 1.995 54.001 52.037 -0.051 0.000 0.628 191 A CB -0.450 18.520 19.000 -0.049 0.000 0.814 191 A HN 0.304 nan 8.150 nan 0.000 0.444 192 K N -0.101 120.283 120.400 -0.027 0.000 2.057 192 K HA 0.048 4.368 4.320 0.000 0.000 0.206 192 K C 1.865 178.454 176.600 -0.019 0.000 1.050 192 K CA 1.447 57.721 56.287 -0.022 0.000 0.935 192 K CB -0.352 32.136 32.500 -0.020 0.000 0.715 192 K HN 0.323 nan 8.250 nan 0.000 0.439 193 A N -0.100 122.711 122.820 -0.014 0.000 2.072 193 A HA 0.032 4.352 4.320 0.000 0.000 0.216 193 A C 1.801 179.380 177.584 -0.009 0.000 1.156 193 A CA 1.173 53.206 52.037 -0.007 0.000 0.701 193 A CB -0.113 18.889 19.000 0.004 0.000 0.816 193 A HN 0.268 nan 8.150 nan 0.000 0.458 194 V N -3.301 116.598 119.914 -0.025 0.000 3.556 194 V HA 0.182 4.302 4.120 0.000 0.000 0.287 194 V C 1.411 177.478 176.094 -0.045 0.000 1.422 194 V CA 1.279 63.558 62.300 -0.035 0.000 1.038 194 V CB -0.032 31.750 31.823 -0.067 0.000 0.850 194 V HN 0.530 nan 8.190 nan 0.000 0.437 195 S N -0.489 115.185 115.700 -0.043 0.000 2.665 195 S HA 0.490 4.960 4.470 0.000 0.000 0.240 195 S C 1.875 176.459 174.600 -0.027 0.000 1.081 195 S CA 1.152 59.328 58.200 -0.041 0.000 0.887 195 S CB 0.647 63.818 63.200 -0.049 0.000 0.805 195 S HN 1.836 nan 8.310 nan 0.000 0.486 196 G N 1.552 110.339 108.800 -0.022 0.000 2.176 196 G HA2 -0.078 3.882 3.960 0.000 0.000 0.253 196 G HA3 -0.078 3.882 3.960 0.000 0.000 0.253 196 G C 0.337 175.230 174.900 -0.012 0.000 0.979 196 G CA 0.123 45.214 45.100 -0.016 0.000 0.641 196 G HN 1.319 nan 8.290 nan 0.000 0.530 197 A N 0.012 122.823 122.820 -0.015 0.000 2.332 197 A HA 0.700 5.020 4.320 0.000 0.000 0.258 197 A C 0.802 178.388 177.584 0.004 0.000 1.087 197 A CA 0.992 53.025 52.037 -0.007 0.000 0.802 197 A CB 0.352 19.343 19.000 -0.016 0.000 1.042 197 A HN 0.737 nan 8.150 nan 0.000 0.489 198 T N 1.541 116.109 114.554 0.023 0.000 2.884 198 T HA 0.435 4.785 4.350 0.000 0.000 0.298 198 T C -0.039 174.695 174.700 0.056 0.000 0.998 198 T CA 0.597 62.730 62.100 0.055 0.000 1.124 198 T CB -0.086 68.847 68.868 0.109 0.000 0.931 198 T HN 0.364 nan 8.240 nan 0.000 0.531 199 I N 3.818 124.424 120.570 0.060 0.000 2.406 199 I HA 0.445 4.615 4.170 0.000 0.000 0.290 199 I C -0.307 175.871 176.117 0.101 0.000 0.999 199 I CA -0.697 60.632 61.300 0.047 0.000 1.124 199 I CB 1.548 39.551 38.000 0.007 0.000 1.289 199 I HN 0.430 nan 8.210 nan 0.000 0.441 200 I N 5.123 125.742 120.570 0.082 0.000 2.362 200 I HA 0.463 4.633 4.170 0.000 0.000 0.289 200 I C 0.450 176.584 176.117 0.030 0.000 0.994 200 I CA -0.349 61.011 61.300 0.100 0.000 1.158 200 I CB 1.806 39.841 38.000 0.059 0.000 1.315 200 I HN 0.621 nan 8.210 nan 0.000 0.451 201 G N 5.212 114.033 108.800 0.035 0.000 2.415 201 G HA2 0.585 4.545 3.960 0.000 0.000 0.327 201 G HA3 0.585 4.545 3.960 0.000 0.000 0.327 201 G C -1.463 173.432 174.900 -0.008 0.000 1.182 201 G CA -0.460 44.636 45.100 -0.007 0.000 0.924 201 G HN 0.393 nan 8.290 nan 0.000 0.470 202 V N 1.765 121.650 119.914 -0.049 0.000 2.789 202 V HA 0.794 4.914 4.120 0.000 0.000 0.311 202 V C -1.528 174.541 176.094 -0.043 0.000 1.073 202 V CA -0.705 61.575 62.300 -0.034 0.000 0.921 202 V CB 2.097 33.888 31.823 -0.053 0.000 1.009 202 V HN 0.825 nan 8.190 nan 0.000 0.426 203 D N 2.092 122.491 120.400 -0.002 0.000 2.825 203 D HA 0.393 5.033 4.640 0.000 0.000 0.327 203 D C -0.072 176.244 176.300 0.025 0.000 1.277 203 D CA 0.418 54.417 54.000 -0.001 0.000 0.950 203 D CB 2.498 43.292 40.800 -0.009 0.000 1.438 203 D HN 0.654 nan 8.370 nan 0.000 0.526 204 V N -1.143 118.782 119.914 0.019 0.000 3.427 204 V HA 0.468 4.588 4.120 0.000 0.000 0.305 204 V C 0.084 176.188 176.094 0.016 0.000 1.412 204 V CA -0.016 62.299 62.300 0.025 0.000 1.086 204 V CB -0.246 31.592 31.823 0.025 0.000 0.964 204 V HN 0.516 nan 8.190 nan 0.000 0.439 205 R N -1.931 118.576 120.500 0.010 0.000 2.604 205 R HA 0.545 4.885 4.340 0.000 0.000 0.270 205 R C 0.210 176.515 176.300 0.008 0.000 1.052 205 R CA -0.614 55.491 56.100 0.008 0.000 0.902 205 R CB 1.127 31.428 30.300 0.003 0.000 1.233 205 R HN -0.137 nan 8.270 nan 0.000 0.455 206 E N 1.744 121.949 120.200 0.008 0.000 2.114 206 E HA -0.232 4.118 4.350 0.000 0.000 0.199 206 E C 0.772 177.375 176.600 0.005 0.000 1.008 206 E CA 2.096 58.501 56.400 0.008 0.000 0.810 206 E CB 0.073 29.777 29.700 0.008 0.000 0.739 206 E HN 0.713 nan 8.360 nan 0.000 0.456 207 E N 0.492 120.694 120.200 0.003 0.000 2.110 207 E HA -0.120 4.231 4.350 0.000 0.000 0.193 207 E C 1.911 178.511 176.600 -0.001 0.000 0.988 207 E CA 1.260 57.661 56.400 0.001 0.000 0.804 207 E CB -0.236 29.463 29.700 -0.000 0.000 0.745 207 E HN 0.289 nan 8.360 nan 0.000 0.458 208 A N 0.502 123.321 122.820 -0.001 0.000 1.897 208 A HA -0.101 4.219 4.320 0.000 0.000 0.215 208 A C 2.451 180.034 177.584 -0.003 0.000 1.181 208 A CA 1.051 53.085 52.037 -0.004 0.000 0.620 208 A CB -0.611 18.386 19.000 -0.006 0.000 0.821 208 A HN 0.139 nan 8.150 nan 0.000 0.443 209 V N 0.564 120.479 119.914 0.002 0.000 2.261 209 V HA -0.300 3.821 4.120 0.000 0.000 0.246 209 V C 2.401 178.497 176.094 0.004 0.000 1.047 209 V CA 2.384 64.687 62.300 0.006 0.000 1.015 209 V CB -0.998 30.833 31.823 0.013 0.000 0.642 209 V HN 0.671 nan 8.190 nan 0.000 0.446 210 E N 0.549 120.751 120.200 0.003 0.000 2.160 210 E HA -0.208 4.142 4.350 0.000 0.000 0.195 210 E C 2.246 178.844 176.600 -0.003 0.000 0.991 210 E CA 1.299 57.699 56.400 0.000 0.000 0.810 210 E CB -0.366 29.334 29.700 0.001 0.000 0.742 210 E HN 0.617 nan 8.360 nan 0.000 0.466 211 A N 1.503 124.321 122.820 -0.004 0.000 1.969 211 A HA -0.019 4.301 4.320 0.000 0.000 0.218 211 A C 2.386 179.966 177.584 -0.008 0.000 1.169 211 A CA 1.394 53.428 52.037 -0.005 0.000 0.635 211 A CB -0.440 18.556 19.000 -0.005 0.000 0.810 211 A HN 0.285 nan 8.150 nan 0.000 0.445 212 A N -0.237 122.579 122.820 -0.007 0.000 1.930 212 A HA -0.094 4.226 4.320 0.000 0.000 0.217 212 A C 2.059 179.636 177.584 -0.011 0.000 1.175 212 A CA 2.162 54.194 52.037 -0.010 0.000 0.627 212 A CB -0.334 18.661 19.000 -0.008 0.000 0.815 212 A HN 0.404 nan 8.150 nan 0.000 0.443 213 K N 0.111 120.505 120.400 -0.010 0.000 2.025 213 K HA -0.062 4.258 4.320 0.000 0.000 0.207 213 K C 2.044 178.632 176.600 -0.021 0.000 1.049 213 K CA 1.577 57.853 56.287 -0.017 0.000 0.933 213 K CB -0.304 32.187 32.500 -0.014 0.000 0.714 213 K HN 0.383 nan 8.250 nan 0.000 0.438 214 R N -0.366 120.125 120.500 -0.015 0.000 2.127 214 R HA -0.026 4.314 4.340 0.000 0.000 0.238 214 R C 2.097 178.388 176.300 -0.015 0.000 1.134 214 R CA 1.277 57.368 56.100 -0.014 0.000 0.975 214 R CB -0.386 29.908 30.300 -0.010 0.000 0.865 214 R HN 0.269 nan 8.270 nan 0.000 0.447 215 A N -0.737 122.074 122.820 -0.014 0.000 2.119 215 A HA 0.156 4.476 4.320 0.000 0.000 0.217 215 A C 1.550 179.123 177.584 -0.018 0.000 1.153 215 A CA 1.255 53.283 52.037 -0.014 0.000 0.692 215 A CB -0.068 18.925 19.000 -0.012 0.000 0.799 215 A HN 0.457 nan 8.150 nan 0.000 0.458 216 G N -2.812 105.974 108.800 -0.023 0.000 2.227 216 G HA2 0.237 4.197 3.960 0.000 0.000 0.168 216 G HA3 0.237 4.197 3.960 0.000 0.000 0.168 216 G C 0.329 175.206 174.900 -0.038 0.000 1.006 216 G CA -0.002 45.080 45.100 -0.030 0.000 0.684 216 G HN 1.397 nan 8.290 nan 0.000 0.489 217 A N 0.723 123.524 122.820 -0.032 0.000 2.520 217 A HA 0.491 4.811 4.320 0.000 0.000 0.245 217 A C 1.235 178.778 177.584 -0.068 0.000 1.072 217 A CA 0.894 52.914 52.037 -0.027 0.000 0.761 217 A CB 0.248 19.245 19.000 -0.005 0.000 1.004 217 A HN 0.232 nan 8.150 nan 0.000 0.499 218 D N 0.299 120.640 120.400 -0.098 0.000 2.224 218 D HA -0.012 4.628 4.640 0.000 0.000 0.205 218 D C -0.488 175.502 176.300 -0.517 0.000 0.965 218 D CA 1.795 55.619 54.000 -0.295 0.000 0.852 218 D CB 0.053 40.671 40.800 -0.304 0.000 0.947 218 D HN 0.648 nan 8.370 nan 0.000 0.494 219 Y N -0.787 119.508 120.300 -0.009 0.000 2.524 219 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 219 Y C -0.049 175.847 175.900 -0.006 0.000 1.005 219 Y CA -1.266 56.831 58.100 -0.004 0.000 1.025 219 Y CB 2.155 40.614 38.460 -0.001 0.000 1.275 219 Y HN -0.319 nan 8.280 nan 0.000 0.460 220 V N 0.376 120.387 119.914 0.163 0.000 3.078 220 V HA 0.832 4.952 4.120 0.000 0.000 0.311 220 V C -1.064 175.077 176.094 0.080 0.000 1.138 220 V CA -1.120 61.233 62.300 0.089 0.000 1.007 220 V CB 2.494 34.344 31.823 0.045 0.000 1.045 220 V HN 0.687 nan 8.190 nan 0.000 0.432 221 I N 1.832 122.436 120.570 0.057 0.000 2.692 221 I HA 0.456 4.626 4.170 0.000 0.000 0.293 221 I C -1.187 174.960 176.117 0.049 0.000 1.200 221 I CA -0.505 60.829 61.300 0.056 0.000 1.036 221 I CB 2.441 40.481 38.000 0.067 0.000 1.258 221 I HN 0.740 nan 8.210 nan 0.000 0.421 222 N N 3.944 122.673 118.700 0.048 0.000 2.589 222 N HA 0.375 5.116 4.740 0.000 0.000 0.232 222 N C 0.547 176.092 175.510 0.058 0.000 1.015 222 N CA -0.181 52.896 53.050 0.045 0.000 0.931 222 N CB 1.803 40.310 38.487 0.033 0.000 1.150 222 N HN 0.803 nan 8.380 nan 0.000 0.512 223 A N 2.391 125.259 122.820 0.080 0.000 2.070 223 A HA -0.131 4.190 4.320 0.000 0.000 0.220 223 A C 1.907 179.531 177.584 0.068 0.000 1.159 223 A CA 1.737 53.836 52.037 0.102 0.000 0.656 223 A CB -0.348 18.760 19.000 0.180 0.000 0.800 223 A HN 0.705 nan 8.150 nan 0.000 0.453 224 S N -1.790 113.941 115.700 0.051 0.000 2.528 224 S HA 0.113 4.583 4.470 0.000 0.000 0.219 224 S C 1.653 176.270 174.600 0.028 0.000 0.985 224 S CA 0.953 59.175 58.200 0.035 0.000 0.914 224 S CB -0.151 63.065 63.200 0.028 0.000 0.776 224 S HN 0.580 nan 8.310 nan 0.000 0.526 225 M N 0.668 120.286 119.600 0.030 0.000 2.571 225 M HA 0.259 4.739 4.480 0.000 0.000 0.259 225 M C -0.283 176.032 176.300 0.025 0.000 1.205 225 M CA 0.154 55.469 55.300 0.025 0.000 1.138 225 M CB 0.450 33.065 32.600 0.024 0.000 1.329 225 M HN 0.496 nan 8.290 nan 0.000 0.503 226 Q N -0.642 119.177 119.800 0.031 0.000 2.511 226 Q HA 0.313 4.654 4.340 0.000 0.000 0.289 226 Q C -1.495 174.526 176.000 0.034 0.000 1.021 226 Q CA -1.021 54.800 55.803 0.029 0.000 0.785 226 Q CB 0.943 29.699 28.738 0.031 0.000 1.472 226 Q HN -0.082 nan 8.270 nan 0.000 0.411 227 D N 1.279 121.694 120.400 0.025 0.000 2.346 227 D HA 0.161 4.801 4.640 0.000 0.000 0.260 227 D C -1.692 174.629 176.300 0.036 0.000 1.252 227 D CA -1.913 52.099 54.000 0.020 0.000 0.895 227 D CB 1.238 42.043 40.800 0.009 0.000 1.097 227 D HN 0.253 nan 8.370 nan 0.000 0.489 228 P HA -0.131 nan 4.420 nan 0.000 0.215 228 P C 1.694 179.047 177.300 0.088 0.000 1.153 228 P CA 0.877 64.046 63.100 0.114 0.000 0.853 228 P CB 0.190 32.029 31.700 0.232 0.000 0.788 229 L N -1.148 120.100 121.223 0.042 0.000 2.079 229 L HA -0.194 4.147 4.340 0.000 0.000 0.210 229 L C 2.458 179.344 176.870 0.027 0.000 1.081 229 L CA 1.695 56.556 54.840 0.035 0.000 0.752 229 L CB -1.262 40.800 42.059 0.005 0.000 0.896 229 L HN -0.022 nan 8.230 nan 0.000 0.433 230 A N -0.584 122.247 122.820 0.018 0.000 1.897 230 A HA -0.150 4.170 4.320 0.000 0.000 0.215 230 A C 2.254 179.839 177.584 0.002 0.000 1.181 230 A CA 1.128 53.170 52.037 0.009 0.000 0.620 230 A CB -0.279 18.725 19.000 0.007 0.000 0.821 230 A HN 0.281 nan 8.150 nan 0.000 0.443 231 E N 0.144 120.349 120.200 0.007 0.000 2.051 231 E HA -0.158 4.193 4.350 0.000 0.000 0.192 231 E C 1.967 178.543 176.600 -0.039 0.000 0.991 231 E CA 1.133 57.527 56.400 -0.010 0.000 0.799 231 E CB -0.403 29.303 29.700 0.010 0.000 0.748 231 E HN 0.710 nan 8.360 nan 0.000 0.449 232 I N 0.503 121.066 120.570 -0.011 0.000 2.208 232 I HA -0.291 3.880 4.170 0.000 0.000 0.245 232 I C 2.790 178.882 176.117 -0.042 0.000 1.097 232 I CA 1.061 62.346 61.300 -0.024 0.000 1.363 232 I CB -0.256 37.766 38.000 0.036 0.000 1.051 232 I HN 0.041 nan 8.210 nan 0.000 0.413 233 R N 0.937 121.426 120.500 -0.018 0.000 2.096 233 R HA -0.205 4.135 4.340 0.000 0.000 0.240 233 R C 2.535 178.811 176.300 -0.039 0.000 1.139 233 R CA 1.756 57.845 56.100 -0.018 0.000 0.952 233 R CB -0.119 30.178 30.300 -0.004 0.000 0.854 233 R HN 0.302 nan 8.270 nan 0.000 0.436 234 R N 0.053 120.523 120.500 -0.049 0.000 2.082 234 R HA -0.136 4.204 4.340 0.000 0.000 0.234 234 R C 2.416 178.653 176.300 -0.105 0.000 1.136 234 R CA 1.967 58.031 56.100 -0.061 0.000 0.935 234 R CB -0.574 29.693 30.300 -0.054 0.000 0.842 234 R HN 0.274 nan 8.270 nan 0.000 0.430 235 I N 0.734 121.195 120.570 -0.181 0.000 2.208 235 I HA -0.262 3.908 4.170 0.000 0.000 0.245 235 I C 2.303 178.291 176.117 -0.216 0.000 1.097 235 I CA 1.843 62.944 61.300 -0.331 0.000 1.363 235 I CB -0.587 37.081 38.000 -0.552 0.000 1.051 235 I HN 0.364 nan 8.210 nan 0.000 0.413 236 T N -2.604 111.870 114.554 -0.134 0.000 3.107 236 T HA 0.119 4.469 4.350 0.000 0.000 0.249 236 T C 0.548 175.221 174.700 -0.044 0.000 1.096 236 T CA -0.203 61.853 62.100 -0.073 0.000 1.012 236 T CB -0.363 68.476 68.868 -0.048 0.000 0.977 236 T HN 0.420 nan 8.240 nan 0.000 0.527 237 E N 0.885 121.056 120.200 -0.048 0.000 2.269 237 E HA -0.223 4.127 4.350 0.000 0.000 0.223 237 E C 0.325 176.915 176.600 -0.016 0.000 1.244 237 E CA 0.279 56.663 56.400 -0.027 0.000 0.713 237 E CB -2.104 27.585 29.700 -0.019 0.000 1.178 237 E HN 0.577 nan 8.360 nan 0.000 0.370 238 S N -2.375 113.316 115.700 -0.016 0.000 2.929 238 S HA -0.325 4.145 4.470 0.000 0.000 0.271 238 S C 1.298 175.898 174.600 0.000 0.000 1.295 238 S CA 1.841 60.038 58.200 -0.005 0.000 1.277 238 S CB -0.685 62.514 63.200 -0.002 0.000 1.557 238 S HN 0.578 nan 8.310 nan 0.000 0.666 239 K N 1.562 121.960 120.400 -0.004 0.000 2.103 239 K HA 0.235 4.555 4.320 0.000 0.000 0.204 239 K C 1.175 177.779 176.600 0.006 0.000 1.052 239 K CA 1.330 57.617 56.287 0.001 0.000 0.945 239 K CB -0.249 32.249 32.500 -0.003 0.000 0.722 239 K HN 0.811 nan 8.250 nan 0.000 0.443 240 G N 0.254 109.055 108.800 0.003 0.000 2.685 240 G HA2 -0.199 3.761 3.960 0.000 0.000 0.387 240 G HA3 -0.199 3.761 3.960 0.000 0.000 0.387 240 G C -0.551 174.352 174.900 0.005 0.000 1.324 240 G CA -0.376 44.732 45.100 0.013 0.000 0.878 240 G HN 0.469 nan 8.290 nan 0.000 0.527 241 V N -2.357 117.564 119.914 0.012 0.000 2.617 241 V HA 0.701 4.821 4.120 0.000 0.000 0.298 241 V C 0.890 176.977 176.094 -0.012 0.000 1.048 241 V CA 0.331 62.629 62.300 -0.002 0.000 0.964 241 V CB 1.877 33.698 31.823 -0.003 0.000 1.004 241 V HN 0.715 nan 8.190 nan 0.000 0.466 242 D N 2.218 122.605 120.400 -0.022 0.000 2.323 242 D HA 0.326 4.966 4.640 0.000 0.000 0.209 242 D C 0.646 176.917 176.300 -0.048 0.000 0.973 242 D CA 1.553 55.535 54.000 -0.030 0.000 0.874 242 D CB 1.021 41.806 40.800 -0.025 0.000 0.930 242 D HN 0.926 nan 8.370 nan 0.000 0.521 243 A N 0.189 122.974 122.820 -0.059 0.000 2.589 243 A HA 0.527 4.847 4.320 0.000 0.000 0.296 243 A C -1.368 176.139 177.584 -0.129 0.000 1.062 243 A CA -0.559 51.423 52.037 -0.093 0.000 0.686 243 A CB 1.815 20.763 19.000 -0.086 0.000 1.282 243 A HN -0.088 nan 8.150 nan 0.000 0.404 244 V N 2.039 121.818 119.914 -0.224 0.000 2.638 244 V HA 0.514 4.634 4.120 0.000 0.000 0.306 244 V C -0.732 175.117 176.094 -0.408 0.000 1.052 244 V CA -0.227 61.865 62.300 -0.347 0.000 0.885 244 V CB 1.768 33.245 31.823 -0.578 0.000 0.999 244 V HN 0.724 nan 8.190 nan 0.000 0.424 245 I N 3.516 123.906 120.570 -0.299 0.000 2.382 245 I HA 0.371 4.541 4.170 0.000 0.000 0.285 245 I C -0.818 175.171 176.117 -0.214 0.000 1.007 245 I CA -0.241 60.926 61.300 -0.222 0.000 1.142 245 I CB 1.612 39.535 38.000 -0.127 0.000 1.289 245 I HN 0.528 nan 8.210 nan 0.000 0.453 246 D N 8.291 128.578 120.400 -0.188 0.000 2.485 246 D HA 0.326 4.966 4.640 0.000 0.000 0.221 246 D C -0.500 175.845 176.300 0.075 0.000 1.112 246 D CA -0.304 53.667 54.000 -0.048 0.000 0.911 246 D CB 0.676 41.526 40.800 0.083 0.000 1.019 246 D HN 0.322 nan 8.370 nan 0.000 0.516 247 L N 3.686 124.921 121.223 0.020 0.000 2.313 247 L HA 0.226 4.566 4.340 0.000 0.000 0.282 247 L C 1.109 177.985 176.870 0.009 0.000 1.092 247 L CA -0.522 54.335 54.840 0.029 0.000 0.831 247 L CB 0.337 42.394 42.059 -0.004 0.000 1.159 247 L HN 0.389 nan 8.230 nan 0.000 0.442 248 N N 2.941 121.630 118.700 -0.018 0.000 2.708 248 N HA -0.247 4.493 4.740 0.000 0.000 0.255 248 N C -0.451 174.959 175.510 -0.166 0.000 1.046 248 N CA 0.487 53.446 53.050 -0.152 0.000 0.715 248 N CB -0.639 37.765 38.487 -0.138 0.000 0.895 248 N HN 0.580 nan 8.380 nan 0.000 0.545 249 Y N -0.300 120.056 120.300 0.093 0.000 2.546 249 Y HA 0.401 4.951 4.550 0.000 0.000 0.351 249 Y C 1.067 177.030 175.900 0.105 0.000 1.266 249 Y CA -0.298 57.881 58.100 0.131 0.000 1.487 249 Y CB 0.219 38.804 38.460 0.209 0.000 1.365 249 Y HN 0.319 nan 8.280 nan 0.000 0.642 250 S N -0.319 115.566 115.700 0.308 0.000 2.697 250 S HA 0.280 4.750 4.470 0.000 0.000 0.289 250 S C 0.527 175.327 174.600 0.333 0.000 1.149 250 S CA -0.372 57.906 58.200 0.130 0.000 0.850 250 S CB 1.576 64.699 63.200 -0.128 0.000 1.151 250 S HN 0.894 nan 8.310 nan 0.000 0.491 251 E N 0.686 121.072 120.200 0.309 0.000 2.153 251 E HA -0.140 4.210 4.350 0.000 0.000 0.194 251 E C 1.565 178.268 176.600 0.173 0.000 0.988 251 E CA 1.177 57.743 56.400 0.277 0.000 0.811 251 E CB -0.126 29.735 29.700 0.268 0.000 0.746 251 E HN 0.626 nan 8.360 nan 0.000 0.466 252 K N -0.245 120.234 120.400 0.131 0.000 2.001 252 K HA -0.119 4.201 4.320 0.000 0.000 0.208 252 K C 2.483 179.165 176.600 0.137 0.000 1.048 252 K CA 1.878 58.225 56.287 0.100 0.000 0.932 252 K CB -0.379 32.165 32.500 0.072 0.000 0.715 252 K HN 0.273 nan 8.250 nan 0.000 0.437 253 T N 0.667 115.361 114.554 0.234 0.000 2.684 253 T HA -0.155 4.195 4.350 0.000 0.000 0.267 253 T C 1.984 176.906 174.700 0.371 0.000 1.036 253 T CA 1.176 63.526 62.100 0.417 0.000 1.148 253 T CB -0.590 68.556 68.868 0.463 0.000 0.863 253 T HN 0.094 nan 8.240 nan 0.000 0.436 254 L N 1.875 123.261 121.223 0.273 0.000 2.265 254 L HA -0.026 4.314 4.340 0.000 0.000 0.215 254 L C 3.086 179.991 176.870 0.058 0.000 1.117 254 L CA 1.428 56.342 54.840 0.124 0.000 0.782 254 L CB -0.675 41.423 42.059 0.065 0.000 0.914 254 L HN 0.556 nan 8.230 nan 0.000 0.441 255 S N -1.950 113.802 115.700 0.086 0.000 2.501 255 S HA 0.022 4.492 4.470 0.000 0.000 0.220 255 S C 1.584 176.205 174.600 0.035 0.000 0.997 255 S CA 0.176 58.419 58.200 0.072 0.000 0.919 255 S CB 0.191 63.427 63.200 0.060 0.000 0.778 255 S HN 0.137 nan 8.310 nan 0.000 0.523 256 V N 0.108 119.997 119.914 -0.041 0.000 2.602 256 V HA 0.138 4.258 4.120 0.000 0.000 0.235 256 V C 1.917 177.883 176.094 -0.213 0.000 1.087 256 V CA 0.762 62.935 62.300 -0.212 0.000 1.117 256 V CB -0.970 30.549 31.823 -0.506 0.000 0.820 256 V HN 0.396 nan 8.190 nan 0.000 0.490 257 Y N 0.619 121.029 120.300 0.184 0.000 2.333 257 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 257 Y C -0.241 175.833 175.900 0.290 0.000 1.144 257 Y CA 0.939 59.192 58.100 0.254 0.000 1.228 257 Y CB -2.109 36.551 38.460 0.334 0.000 0.985 257 Y HN 0.390 nan 8.280 nan 0.000 0.542 258 P HA -0.138 nan 4.420 nan 0.000 0.222 258 P C 0.913 178.283 177.300 0.116 0.000 1.147 258 P CA 1.621 64.724 63.100 0.005 0.000 0.790 258 P CB -0.027 31.423 31.700 -0.417 0.000 0.780 259 K N -0.585 119.927 120.400 0.187 0.000 2.362 259 K HA 0.026 4.346 4.320 0.000 0.000 0.200 259 K C 1.791 178.476 176.600 0.142 0.000 1.046 259 K CA 1.063 57.465 56.287 0.191 0.000 0.952 259 K CB -0.295 32.284 32.500 0.131 0.000 0.753 259 K HN 0.089 nan 8.250 nan 0.000 0.466 260 A N 0.960 123.875 122.820 0.157 0.000 2.218 260 A HA 0.112 4.432 4.320 0.000 0.000 0.209 260 A C 0.722 178.369 177.584 0.104 0.000 1.168 260 A CA -0.075 52.043 52.037 0.136 0.000 0.804 260 A CB -0.117 18.998 19.000 0.191 0.000 0.834 260 A HN 0.106 nan 8.150 nan 0.000 0.482 261 L N 0.719 122.004 121.223 0.103 0.000 2.453 261 L HA 0.306 4.646 4.340 0.000 0.000 0.272 261 L C 0.916 177.805 176.870 0.033 0.000 1.182 261 L CA -0.426 54.444 54.840 0.050 0.000 0.858 261 L CB 0.756 42.815 42.059 0.002 0.000 1.120 261 L HN 0.336 nan 8.230 nan 0.000 0.474 262 A N 4.472 127.299 122.820 0.012 0.000 2.246 262 A HA 0.393 4.713 4.320 0.000 0.000 0.291 262 A C -0.090 177.494 177.584 0.001 0.000 1.103 262 A CA -0.640 51.402 52.037 0.009 0.000 0.844 262 A CB 0.373 19.374 19.000 0.001 0.000 1.136 262 A HN 0.701 nan 8.150 nan 0.000 0.500 263 K N 0.462 120.865 120.400 0.005 0.000 2.448 263 K HA 0.142 4.462 4.320 0.000 0.000 0.278 263 K C -0.095 176.498 176.600 -0.011 0.000 1.009 263 K CA 0.489 56.777 56.287 0.002 0.000 0.995 263 K CB 0.176 32.680 32.500 0.007 0.000 0.917 263 K HN 0.694 nan 8.250 nan 0.000 0.481 264 Q N -1.140 118.649 119.800 -0.019 0.000 2.416 264 Q HA -0.160 4.180 4.340 0.000 0.000 0.235 264 Q C 0.303 176.275 176.000 -0.047 0.000 0.773 264 Q CA 0.639 56.424 55.803 -0.029 0.000 1.286 264 Q CB -1.637 27.089 28.738 -0.019 0.000 1.556 264 Q HN 0.917 nan 8.270 nan 0.000 0.650 265 G N 1.059 109.824 108.800 -0.058 0.000 2.491 265 G HA2 0.306 4.266 3.960 0.000 0.000 0.242 265 G HA3 0.306 4.266 3.960 0.000 0.000 0.242 265 G C -0.295 174.535 174.900 -0.117 0.000 1.266 265 G CA -0.226 44.831 45.100 -0.073 0.000 0.844 265 G HN 0.018 nan 8.290 nan 0.000 0.571 266 K N 0.914 121.252 120.400 -0.103 0.000 2.274 266 K HA 0.194 4.514 4.320 0.000 0.000 0.262 266 K C -1.627 174.908 176.600 -0.109 0.000 0.961 266 K CA -0.669 55.550 56.287 -0.113 0.000 0.833 266 K CB 2.297 34.752 32.500 -0.075 0.000 1.102 266 K HN 0.536 nan 8.250 nan 0.000 0.436 267 Y N 3.082 123.229 120.300 -0.255 0.000 2.504 267 Y HA 0.182 4.732 4.550 0.000 0.000 0.339 267 Y C -0.625 175.248 175.900 -0.046 0.000 0.974 267 Y CA -0.711 57.288 58.100 -0.169 0.000 1.232 267 Y CB 0.755 39.041 38.460 -0.289 0.000 1.108 267 Y HN 0.225 nan 8.280 nan 0.000 0.509 268 V N 8.035 127.865 119.914 -0.140 0.000 2.368 268 V HA 0.251 4.371 4.120 0.000 0.000 0.266 268 V C -0.023 176.078 176.094 0.013 0.000 1.045 268 V CA -0.348 61.940 62.300 -0.021 0.000 0.899 268 V CB 0.531 32.323 31.823 -0.051 0.000 1.006 268 V HN 0.753 nan 8.190 nan 0.000 0.470 269 M N 5.481 125.177 119.600 0.161 0.000 2.209 269 M HA 0.611 5.091 4.480 0.000 0.000 0.355 269 M C -0.888 175.561 176.300 0.249 0.000 1.171 269 M CA -0.424 55.015 55.300 0.233 0.000 1.069 269 M CB 1.876 34.573 32.600 0.162 0.000 1.622 269 M HN 0.349 nan 8.290 nan 0.000 0.459 270 V N 2.282 122.395 119.914 0.331 0.000 2.577 270 V HA 0.991 5.111 4.120 0.000 0.000 0.303 270 V C 0.160 176.425 176.094 0.285 0.000 1.042 270 V CA -0.405 62.052 62.300 0.261 0.000 0.872 270 V CB 1.477 33.386 31.823 0.143 0.000 0.998 270 V HN 1.105 nan 8.190 nan 0.000 0.423 271 G N 3.135 112.083 108.800 0.246 0.000 2.369 271 G HA2 0.181 4.141 3.960 0.000 0.000 0.295 271 G HA3 0.181 4.141 3.960 0.000 0.000 0.295 271 G C -0.945 174.032 174.900 0.127 0.000 1.298 271 G CA -0.537 44.593 45.100 0.050 0.000 0.940 271 G HN 0.647 nan 8.290 nan 0.000 0.536 272 L N -0.304 120.920 121.223 0.003 0.000 3.410 272 L HA 0.368 4.708 4.340 0.000 0.000 0.309 272 L C 0.490 177.416 176.870 0.094 0.000 1.254 272 L CA -0.307 54.599 54.840 0.109 0.000 1.048 272 L CB 0.523 42.644 42.059 0.104 0.000 1.442 272 L HN 0.453 nan 8.230 nan 0.000 0.615 273 F N 1.730 121.555 119.950 -0.210 0.000 2.563 273 F HA 0.310 4.837 4.527 0.000 0.000 0.363 273 F C 1.367 177.235 175.800 0.114 0.000 1.123 273 F CA -0.518 57.423 58.000 -0.099 0.000 1.307 273 F CB 0.939 39.798 39.000 -0.235 0.000 1.115 273 F HN -0.031 nan 8.300 nan 0.000 0.592 274 G N 5.257 113.431 108.800 -1.043 0.000 2.778 274 G HA2 0.482 4.443 3.960 0.000 0.000 0.287 274 G HA3 0.482 4.443 3.960 0.000 0.000 0.287 274 G C -0.654 173.787 174.900 -0.765 0.000 0.747 274 G CA 0.291 44.952 45.100 -0.733 0.000 1.961 274 G HN 0.937 nan 8.290 nan 0.000 0.539 275 A N 2.250 124.938 122.820 -0.221 0.000 2.556 275 A HA 0.749 5.069 4.320 0.000 0.000 0.294 275 A C -1.009 176.610 177.584 0.059 0.000 1.091 275 A CA -0.844 51.215 52.037 0.037 0.000 0.704 275 A CB 1.794 21.038 19.000 0.407 0.000 1.300 275 A HN 0.376 nan 8.150 nan 0.000 0.406 276 D N 0.538 120.961 120.400 0.039 0.000 2.228 276 D HA 0.462 5.102 4.640 0.000 0.000 0.247 276 D C -0.848 175.443 176.300 -0.014 0.000 0.995 276 D CA -0.252 53.748 54.000 0.001 0.000 0.903 276 D CB 2.222 43.028 40.800 0.009 0.000 1.205 276 D HN 0.399 nan 8.370 nan 0.000 0.459 277 L N 2.123 123.296 121.223 -0.082 0.000 2.290 277 L HA 0.315 4.655 4.340 0.000 0.000 0.284 277 L C -1.042 175.781 176.870 -0.078 0.000 1.078 277 L CA 0.035 54.778 54.840 -0.162 0.000 0.815 277 L CB 0.566 42.434 42.059 -0.319 0.000 1.162 277 L HN 0.346 nan 8.230 nan 0.000 0.435 278 H N 4.203 123.194 119.070 -0.132 0.000 2.823 278 H HA 0.548 5.104 4.556 0.000 0.000 0.332 278 H C -2.011 173.335 175.328 0.031 0.000 0.980 278 H CA -0.261 55.750 56.048 -0.061 0.000 1.286 278 H CB 0.849 30.595 29.762 -0.027 0.000 1.541 278 H HN 0.650 nan 8.280 nan 0.000 0.521 279 Y N 2.998 123.028 120.300 -0.449 0.000 2.513 279 Y HA 0.199 4.749 4.550 0.000 0.000 0.340 279 Y C -1.012 174.778 175.900 -0.183 0.000 1.055 279 Y CA -1.050 56.899 58.100 -0.251 0.000 1.020 279 Y CB 0.952 39.251 38.460 -0.268 0.000 1.301 279 Y HN 0.755 nan 8.280 nan 0.000 0.453 280 H N 4.014 122.769 119.070 -0.525 0.000 3.091 280 H HA 0.335 4.891 4.556 0.000 0.000 0.289 280 H C 0.915 176.151 175.328 -0.153 0.000 0.995 280 H CA 0.699 56.551 56.048 -0.325 0.000 1.461 280 H CB 1.136 30.695 29.762 -0.338 0.000 1.510 280 H HN 0.842 nan 8.280 nan 0.000 0.546 281 A N 7.139 129.747 122.820 -0.353 0.000 1.903 281 A HA -0.157 4.163 4.320 0.000 0.000 0.219 281 A C -0.308 177.134 177.584 -0.238 0.000 1.191 281 A CA 1.554 53.453 52.037 -0.230 0.000 0.638 281 A CB -1.369 17.508 19.000 -0.205 0.000 0.823 281 A HN 0.678 nan 8.150 nan 0.000 0.451 282 P HA -0.137 nan 4.420 nan 0.000 0.218 282 P C 1.309 178.570 177.300 -0.065 0.000 1.148 282 P CA 0.887 63.848 63.100 -0.231 0.000 0.822 282 P CB -0.150 31.397 31.700 -0.256 0.000 0.784 283 L N -1.747 119.460 121.223 -0.027 0.000 2.141 283 L HA -0.127 4.213 4.340 0.000 0.000 0.209 283 L C 2.290 179.265 176.870 0.174 0.000 1.094 283 L CA 1.167 56.069 54.840 0.103 0.000 0.763 283 L CB -0.703 41.416 42.059 0.100 0.000 0.908 283 L HN -0.020 nan 8.230 nan 0.000 0.437 284 I N -0.215 120.466 120.570 0.186 0.000 2.286 284 I HA -0.224 3.946 4.170 0.000 0.000 0.245 284 I C 2.782 178.952 176.117 0.089 0.000 1.104 284 I CA 1.780 63.196 61.300 0.193 0.000 1.397 284 I CB -0.573 37.569 38.000 0.236 0.000 1.072 284 I HN 0.389 nan 8.210 nan 0.000 0.417 285 T N -0.263 114.319 114.554 0.047 0.000 2.812 285 T HA -0.060 4.290 4.350 0.000 0.000 0.264 285 T C 1.927 176.640 174.700 0.023 0.000 1.042 285 T CA 0.777 62.891 62.100 0.024 0.000 1.140 285 T CB -0.729 68.140 68.868 0.001 0.000 0.870 285 T HN 0.221 nan 8.240 nan 0.000 0.445 286 L N 0.909 122.147 121.223 0.025 0.000 2.083 286 L HA -0.013 4.327 4.340 0.000 0.000 0.209 286 L C 2.628 179.516 176.870 0.030 0.000 1.083 286 L CA 1.253 56.108 54.840 0.026 0.000 0.752 286 L CB -0.371 41.706 42.059 0.031 0.000 0.899 286 L HN 0.311 nan 8.230 nan 0.000 0.433 287 S N -1.729 113.996 115.700 0.041 0.000 2.540 287 S HA 0.053 4.523 4.470 0.000 0.000 0.218 287 S C 0.402 175.011 174.600 0.015 0.000 0.977 287 S CA -0.233 57.987 58.200 0.032 0.000 0.918 287 S CB 0.235 63.463 63.200 0.047 0.000 0.806 287 S HN 0.321 nan 8.310 nan 0.000 0.496 288 E N 1.206 121.416 120.200 0.016 0.000 2.586 288 E HA -0.205 4.145 4.350 0.000 0.000 0.259 288 E C 0.068 176.656 176.600 -0.020 0.000 1.107 288 E CA 0.420 56.822 56.400 0.003 0.000 0.754 288 E CB -1.610 28.090 29.700 -0.000 0.000 1.335 288 E HN 0.729 nan 8.360 nan 0.000 0.411 289 I N -2.446 118.104 120.570 -0.034 0.000 3.079 289 I HA 0.288 4.458 4.170 0.000 0.000 0.295 289 I C 0.342 176.363 176.117 -0.159 0.000 1.094 289 I CA -0.468 60.755 61.300 -0.129 0.000 1.295 289 I CB 0.668 38.537 38.000 -0.219 0.000 1.443 289 I HN -0.070 nan 8.210 nan 0.000 0.607 290 Q N 2.297 121.937 119.800 -0.266 0.000 2.359 290 Q HA 0.525 4.865 4.340 0.000 0.000 0.274 290 Q C -1.847 173.947 176.000 -0.343 0.000 1.074 290 Q CA -0.504 55.191 55.803 -0.182 0.000 0.810 290 Q CB 2.914 31.612 28.738 -0.067 0.000 1.342 290 Q HN 0.552 nan 8.270 nan 0.000 0.427 291 F N 1.552 121.508 119.950 0.010 0.000 2.426 291 F HA 0.530 5.057 4.527 0.001 0.000 0.348 291 F C -0.093 175.729 175.800 0.036 0.000 1.124 291 F CA -0.896 57.120 58.000 0.026 0.000 1.008 291 F CB 1.710 40.677 39.000 -0.054 0.000 1.139 291 F HN 0.255 nan 8.300 nan 0.000 0.452 292 V N 0.715 120.746 119.914 0.194 0.000 2.709 292 V HA 1.003 5.123 4.120 0.000 0.000 0.308 292 V C -0.284 175.887 176.094 0.128 0.000 1.062 292 V CA -0.711 61.666 62.300 0.129 0.000 0.901 292 V CB 1.264 33.134 31.823 0.078 0.000 1.003 292 V HN 0.821 nan 8.190 nan 0.000 0.425 293 G N 1.637 110.501 108.800 0.107 0.000 2.412 293 G HA2 0.673 4.633 3.960 0.000 0.000 0.318 293 G HA3 0.673 4.633 3.960 0.000 0.000 0.318 293 G C -0.663 174.301 174.900 0.107 0.000 1.146 293 G CA -0.365 44.800 45.100 0.109 0.000 0.882 293 G HN 1.287 nan 8.290 nan 0.000 0.501 294 S N -0.400 115.374 115.700 0.123 0.000 2.547 294 S HA 0.580 5.050 4.470 0.000 0.000 0.270 294 S C -0.398 174.283 174.600 0.135 0.000 1.150 294 S CA -0.424 57.848 58.200 0.120 0.000 0.850 294 S CB 1.787 65.044 63.200 0.096 0.000 1.118 294 S HN 0.557 nan 8.310 nan 0.000 0.461 295 L N 3.419 124.723 121.223 0.135 0.000 2.406 295 L HA 0.510 4.850 4.340 0.000 0.000 0.228 295 L C 0.414 177.359 176.870 0.126 0.000 1.081 295 L CA 1.364 56.288 54.840 0.141 0.000 1.089 295 L CB 0.517 42.669 42.059 0.155 0.000 2.191 295 L HN 0.686 nan 8.230 nan 0.000 0.520 296 V N -2.893 117.087 119.914 0.109 0.000 6.625 296 V HA 1.070 5.190 4.120 0.000 0.000 0.279 296 V C 0.147 176.184 176.094 -0.096 0.000 1.662 296 V CA 0.047 62.368 62.300 0.035 0.000 0.603 296 V CB 0.574 32.384 31.823 -0.021 0.000 1.529 296 V HN 0.300 nan 8.190 nan 0.000 0.377 297 G N 0.453 109.081 108.800 -0.287 0.000 2.466 297 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 297 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 297 G C -1.594 173.003 174.900 -0.504 0.000 1.460 297 G CA -0.224 44.560 45.100 -0.527 0.000 0.791 297 G HN 1.212 nan 8.290 nan 0.000 0.505 298 N N -1.020 117.439 118.700 -0.401 0.000 2.681 298 N HA 0.282 5.022 4.740 0.000 0.000 0.311 298 N C 1.023 176.538 175.510 0.009 0.000 1.303 298 N CA -0.609 52.375 53.050 -0.111 0.000 0.926 298 N CB 0.481 38.979 38.487 0.020 0.000 1.136 298 N HN 0.354 nan 8.380 nan 0.000 0.592 299 Q N -0.512 119.333 119.800 0.074 0.000 2.170 299 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 299 Q C 1.598 177.666 176.000 0.114 0.000 0.976 299 Q CA 1.331 57.215 55.803 0.135 0.000 0.858 299 Q CB -0.447 28.346 28.738 0.092 0.000 0.907 299 Q HN 0.736 nan 8.270 nan 0.000 0.433 300 S N 0.656 116.393 115.700 0.062 0.000 2.387 300 S HA -0.118 4.352 4.470 0.000 0.000 0.226 300 S C 1.328 175.920 174.600 -0.015 0.000 1.026 300 S CA 1.019 59.244 58.200 0.042 0.000 0.972 300 S CB 0.070 63.308 63.200 0.064 0.000 0.814 300 S HN 0.273 nan 8.310 nan 0.000 0.477 301 D N 0.345 120.740 120.400 -0.008 0.000 2.117 301 D HA -0.055 4.585 4.640 0.000 0.000 0.198 301 D C 1.575 177.680 176.300 -0.324 0.000 0.982 301 D CA 0.794 54.715 54.000 -0.132 0.000 0.828 301 D CB -0.440 40.390 40.800 0.050 0.000 0.967 301 D HN 0.460 nan 8.370 nan 0.000 0.464 302 F N 1.733 121.538 119.950 -0.242 0.000 2.134 302 F HA -0.144 4.383 4.527 0.000 0.000 0.299 302 F C 2.105 177.739 175.800 -0.276 0.000 1.097 302 F CA 0.647 58.520 58.000 -0.212 0.000 1.264 302 F CB -0.495 38.463 39.000 -0.071 0.000 1.001 302 F HN -0.131 nan 8.300 nan 0.000 0.479 303 L N 0.563 121.657 121.223 -0.214 0.000 2.042 303 L HA -0.004 4.336 4.340 0.000 0.000 0.210 303 L C 2.481 179.119 176.870 -0.387 0.000 1.076 303 L CA 2.251 56.941 54.840 -0.250 0.000 0.749 303 L CB -1.572 40.471 42.059 -0.026 0.000 0.893 303 L HN 0.213 nan 8.230 nan 0.000 0.432 304 G N -0.560 107.935 108.800 -0.508 0.000 2.433 304 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 304 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 304 G C 1.580 176.102 174.900 -0.631 0.000 1.186 304 G CA 0.904 45.632 45.100 -0.621 0.000 0.779 304 G HN 0.404 nan 8.290 nan 0.000 0.543 305 I N 0.584 120.652 120.570 -0.837 0.000 2.315 305 I HA -0.038 4.132 4.170 0.000 0.000 0.248 305 I C 2.471 178.356 176.117 -0.386 0.000 1.117 305 I CA 0.894 61.947 61.300 -0.412 0.000 1.404 305 I CB -0.170 37.670 38.000 -0.266 0.000 1.071 305 I HN 0.039 nan 8.210 nan 0.000 0.419 306 M N 0.595 119.813 119.600 -0.637 0.000 2.132 306 M HA -0.152 4.328 4.480 0.000 0.000 0.263 306 M C 2.674 178.638 176.300 -0.561 0.000 1.065 306 M CA 2.165 56.976 55.300 -0.814 0.000 1.122 306 M CB -1.877 29.679 32.600 -1.740 0.000 1.365 306 M HN 0.389 nan 8.290 nan 0.000 0.411 307 R N 0.643 120.883 120.500 -0.433 0.000 2.083 307 R HA -0.066 4.274 4.340 0.000 0.000 0.237 307 R C 2.230 178.466 176.300 -0.107 0.000 1.137 307 R CA 1.792 57.789 56.100 -0.172 0.000 0.951 307 R CB -1.819 nan 30.300 nan 0.000 0.851 307 R HN 0.510 nan 8.270 nan 0.000 0.434 308 L N -0.101 121.058 121.223 -0.106 0.000 2.027 308 L HA -0.065 4.275 4.340 0.000 0.000 0.206 308 L C 3.239 180.078 176.870 -0.052 0.000 1.074 308 L CA 1.326 56.140 54.840 -0.043 0.000 0.745 308 L CB -0.586 41.475 42.059 0.004 0.000 0.898 308 L HN 0.521 nan 8.230 nan 0.000 0.433 309 A N -0.463 122.303 122.820 -0.090 0.000 1.877 309 A HA -0.191 4.129 4.320 0.000 0.000 0.216 309 A C 2.183 179.735 177.584 -0.054 0.000 1.186 309 A CA 1.400 53.395 52.037 -0.070 0.000 0.620 309 A CB -0.425 18.519 19.000 -0.093 0.000 0.822 309 A HN 0.340 nan 8.150 nan 0.000 0.443 310 E N -0.278 119.878 120.200 -0.073 0.000 2.265 310 E HA -0.111 4.239 4.350 0.000 0.000 0.196 310 E C 1.822 178.419 176.600 -0.005 0.000 0.996 310 E CA 1.051 57.438 56.400 -0.023 0.000 0.832 310 E CB -0.247 29.459 29.700 0.011 0.000 0.756 310 E HN 0.582 nan 8.360 nan 0.000 0.491 311 A N -0.460 122.351 122.820 -0.014 0.000 2.308 311 A HA 0.353 4.673 4.320 0.000 0.000 0.217 311 A C 1.644 179.225 177.584 -0.005 0.000 1.216 311 A CA 0.847 52.882 52.037 -0.004 0.000 0.864 311 A CB 0.064 19.062 19.000 -0.003 0.000 0.902 311 A HN 0.238 nan 8.150 nan 0.000 0.499 312 G N 0.133 108.928 108.800 -0.009 0.000 2.189 312 G HA2 -0.339 3.622 3.960 0.000 0.000 0.267 312 G HA3 -0.339 3.622 3.960 0.000 0.000 0.267 312 G C 0.936 175.833 174.900 -0.005 0.000 0.975 312 G CA 0.888 45.984 45.100 -0.006 0.000 0.644 312 G HN 0.558 nan 8.290 nan 0.000 0.537 313 K N -0.409 119.988 120.400 -0.006 0.000 2.365 313 K HA 0.270 4.591 4.320 0.000 0.000 0.199 313 K C 0.926 177.526 176.600 -0.000 0.000 1.045 313 K CA 1.302 57.588 56.287 -0.002 0.000 0.962 313 K CB 0.281 32.783 32.500 0.002 0.000 0.759 313 K HN 0.979 nan 8.250 nan 0.000 0.469 314 V N -0.824 119.088 119.914 -0.003 0.000 2.668 314 V HA 0.385 4.506 4.120 0.000 0.000 0.304 314 V C -1.082 175.010 176.094 -0.003 0.000 1.071 314 V CA -1.488 60.812 62.300 0.001 0.000 0.894 314 V CB 1.859 33.688 31.823 0.009 0.000 1.008 314 V HN -0.150 nan 8.190 nan 0.000 0.425 315 K N 3.529 123.929 120.400 -0.001 0.000 2.126 315 K HA 0.625 4.945 4.320 0.000 0.000 0.257 315 K C -2.550 174.051 176.600 0.002 0.000 1.007 315 K CA -2.095 54.192 56.287 -0.001 0.000 0.928 315 K CB 0.585 33.085 32.500 -0.000 0.000 1.013 315 K HN 0.525 nan 8.250 nan 0.000 0.473 316 P HA 0.128 nan 4.420 nan 0.000 0.271 316 P C -0.118 177.188 177.300 0.010 0.000 1.233 316 P CA -0.015 63.090 63.100 0.008 0.000 0.789 316 P CB 0.421 32.126 31.700 0.008 0.000 0.951 317 M N 0.959 120.568 119.600 0.015 0.000 2.228 317 M HA 0.206 4.686 4.480 0.000 0.000 0.326 317 M C 0.304 176.611 176.300 0.011 0.000 1.122 317 M CA -0.438 54.871 55.300 0.015 0.000 1.161 317 M CB 0.175 32.788 32.600 0.022 0.000 1.437 317 M HN 0.117 nan 8.290 nan 0.000 0.465 318 I N 2.379 122.954 120.570 0.009 0.000 2.587 318 I HA 0.062 4.233 4.170 0.000 0.000 0.284 318 I C 0.621 176.742 176.117 0.008 0.000 1.134 318 I CA 0.346 61.650 61.300 0.006 0.000 1.410 318 I CB -0.808 37.195 38.000 0.004 0.000 1.392 318 I HN 0.719 nan 8.210 nan 0.000 0.545 319 T N 3.353 117.911 114.554 0.006 0.000 2.924 319 T HA 0.670 5.020 4.350 0.000 0.000 0.291 319 T C -0.401 174.300 174.700 0.000 0.000 1.045 319 T CA -1.019 61.084 62.100 0.005 0.000 1.015 319 T CB 2.768 71.640 68.868 0.006 0.000 1.103 319 T HN 0.389 nan 8.240 nan 0.000 0.496 320 K N 2.138 122.537 120.400 -0.002 0.000 2.535 320 K HA 0.451 4.771 4.320 0.000 0.000 0.253 320 K C -0.160 176.431 176.600 -0.014 0.000 0.953 320 K CA -0.409 55.874 56.287 -0.007 0.000 0.863 320 K CB 0.800 33.296 32.500 -0.006 0.000 1.111 320 K HN 0.952 nan 8.250 nan 0.000 0.431 321 T N 1.942 116.486 114.554 -0.017 0.000 2.907 321 T HA 0.618 4.968 4.350 0.000 0.000 0.298 321 T C 0.420 175.100 174.700 -0.033 0.000 1.017 321 T CA -0.487 61.599 62.100 -0.025 0.000 1.118 321 T CB 0.579 69.434 68.868 -0.021 0.000 0.948 321 T HN 0.572 nan 8.240 nan 0.000 0.531 322 M N 0.861 120.432 119.600 -0.048 0.000 2.843 322 M HA 0.492 4.972 4.480 0.000 0.000 0.273 322 M C -0.768 175.488 176.300 -0.073 0.000 1.286 322 M CA -1.360 53.906 55.300 -0.057 0.000 0.807 322 M CB 1.901 34.463 32.600 -0.063 0.000 1.684 322 M HN 0.353 nan 8.290 nan 0.000 0.458 323 K N 1.077 121.431 120.400 -0.076 0.000 2.087 323 K HA 0.322 4.642 4.320 0.000 0.000 0.255 323 K C 0.476 177.004 176.600 -0.121 0.000 0.988 323 K CA -0.529 55.707 56.287 -0.084 0.000 0.915 323 K CB 1.097 33.559 32.500 -0.064 0.000 1.043 323 K HN 0.571 nan 8.250 nan 0.000 0.457 324 L N 2.124 123.271 121.223 -0.127 0.000 2.079 324 L HA -0.201 4.139 4.340 0.000 0.000 0.210 324 L C 1.327 178.107 176.870 -0.150 0.000 1.081 324 L CA 1.989 56.728 54.840 -0.168 0.000 0.752 324 L CB -0.412 41.571 42.059 -0.126 0.000 0.896 324 L HN 0.590 nan 8.230 nan 0.000 0.433 325 E N 0.040 120.181 120.200 -0.098 0.000 2.265 325 E HA -0.170 4.180 4.350 0.000 0.000 0.196 325 E C 1.742 178.297 176.600 -0.075 0.000 0.996 325 E CA 1.159 57.516 56.400 -0.072 0.000 0.832 325 E CB -0.255 29.415 29.700 -0.050 0.000 0.756 325 E HN 0.623 nan 8.360 nan 0.000 0.491 326 E N 0.158 120.303 120.200 -0.092 0.000 2.463 326 E HA 0.135 4.485 4.350 0.000 0.000 0.191 326 E C 1.552 178.089 176.600 -0.105 0.000 1.083 326 E CA 0.232 56.583 56.400 -0.082 0.000 0.872 326 E CB 0.138 29.794 29.700 -0.074 0.000 0.966 326 E HN 0.259 nan 8.360 nan 0.000 0.491 327 A N 2.275 125.003 122.820 -0.154 0.000 1.869 327 A HA -0.301 4.019 4.320 0.000 0.000 0.218 327 A C 1.930 179.486 177.584 -0.046 0.000 1.203 327 A CA 1.689 53.612 52.037 -0.191 0.000 0.638 327 A CB -0.473 18.392 19.000 -0.225 0.000 0.831 327 A HN 0.240 nan 8.150 nan 0.000 0.450 328 N N -0.481 118.211 118.700 -0.014 0.000 2.094 328 N HA -0.217 4.523 4.740 0.000 0.000 0.191 328 N C 1.816 177.326 175.510 -0.000 0.000 1.023 328 N CA 1.710 54.765 53.050 0.008 0.000 0.857 328 N CB -0.435 38.054 38.487 0.003 0.000 1.013 328 N HN 0.792 nan 8.380 nan 0.000 0.426 329 E N 0.873 121.064 120.200 -0.015 0.000 2.038 329 E HA -0.151 4.199 4.350 0.000 0.000 0.195 329 E C 1.963 178.558 176.600 -0.008 0.000 1.000 329 E CA 1.288 57.680 56.400 -0.013 0.000 0.803 329 E CB -0.079 29.607 29.700 -0.023 0.000 0.750 329 E HN 0.316 nan 8.360 nan 0.000 0.448 330 A N 1.137 123.945 122.820 -0.020 0.000 1.892 330 A HA -0.214 4.106 4.320 0.000 0.000 0.218 330 A C 2.212 179.807 177.584 0.019 0.000 1.188 330 A CA 1.746 53.778 52.037 -0.009 0.000 0.631 330 A CB -0.800 18.179 19.000 -0.035 0.000 0.822 330 A HN 0.394 nan 8.150 nan 0.000 0.447 331 I N -0.338 120.249 120.570 0.029 0.000 2.361 331 I HA -0.231 3.939 4.170 0.000 0.000 0.251 331 I C 1.913 178.045 176.117 0.024 0.000 1.133 331 I CA 1.321 62.645 61.300 0.038 0.000 1.413 331 I CB -0.532 37.496 38.000 0.047 0.000 1.073 331 I HN 0.329 nan 8.210 nan 0.000 0.424 332 D N 1.027 121.438 120.400 0.018 0.000 2.092 332 D HA -0.100 4.541 4.640 0.000 0.000 0.193 332 D C 0.968 177.284 176.300 0.027 0.000 0.994 332 D CA 0.949 54.959 54.000 0.017 0.000 0.828 332 D CB -0.283 40.523 40.800 0.010 0.000 0.963 332 D HN 0.353 nan 8.370 nan 0.000 0.450 343 Q N 3.023 122.830 119.800 0.013 0.000 2.295 343 Q HA 0.448 4.788 4.340 0.000 0.000 0.259 343 Q C -0.518 175.476 176.000 -0.010 0.000 0.976 343 Q CA -0.650 55.152 55.803 -0.002 0.000 0.923 343 Q CB 1.978 30.714 28.738 -0.004 0.000 1.185 343 Q HN 0.338 nan 8.270 nan 0.000 0.410 344 V N 5.129 125.031 119.914 -0.020 0.000 2.334 344 V HA 0.286 4.406 4.120 0.000 0.000 0.281 344 V C 0.008 176.070 176.094 -0.052 0.000 1.016 344 V CA -0.637 61.647 62.300 -0.026 0.000 0.832 344 V CB 0.939 32.755 31.823 -0.011 0.000 0.999 344 V HN 0.675 nan 8.190 nan 0.000 0.439 345 L N 5.763 126.934 121.223 -0.087 0.000 2.417 345 L HA 0.507 4.847 4.340 0.000 0.000 0.268 345 L C -0.335 176.482 176.870 -0.088 0.000 1.158 345 L CA -0.067 54.698 54.840 -0.125 0.000 0.819 345 L CB 0.767 42.680 42.059 -0.243 0.000 1.112 345 L HN 0.483 nan 8.230 nan 0.000 0.458 346 I N 3.054 123.574 120.570 -0.083 0.000 2.493 346 I HA 0.283 4.453 4.170 0.000 0.000 0.279 346 I C -2.082 173.991 176.117 -0.073 0.000 1.045 346 I CA -1.686 59.576 61.300 -0.064 0.000 1.106 346 I CB 1.668 39.641 38.000 -0.045 0.000 1.216 346 I HN 0.392 nan 8.210 nan 0.000 0.459 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 347 P CB 0.000 31.625 31.700 -0.125 0.000 0.726