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 2f1o_1_F DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.408 176.094 -1.144 0.000 1.182 1 V CA 0.000 61.996 62.300 -0.507 0.000 1.235 1 V CB 0.000 31.592 31.823 -0.384 0.000 1.184 2 G N 0.547 108.363 108.800 -1.640 0.000 2.638 2 G HA2 0.673 4.633 3.960 0.001 0.000 0.302 2 G HA3 0.673 4.633 3.960 0.001 0.000 0.302 2 G C -0.376 173.664 174.900 -1.434 0.000 1.365 2 G CA -0.421 43.804 45.100 -1.459 0.000 0.987 2 G HN 0.706 nan 8.290 nan 0.000 0.495 3 R N 0.023 120.016 120.500 -0.845 0.000 2.316 3 R HA 0.194 4.535 4.340 0.001 0.000 0.201 3 R C 0.397 176.549 176.300 -0.247 0.000 0.888 3 R CA 0.090 55.781 56.100 -0.681 0.000 1.041 3 R CB 0.807 30.874 30.300 -0.389 0.000 1.115 3 R HN 0.361 nan 8.270 nan 0.000 0.559 4 R N 0.484 120.983 120.500 -0.001 0.000 2.599 4 R HA 0.602 4.943 4.340 0.001 0.000 0.295 4 R C -1.222 175.292 176.300 0.358 0.000 0.963 4 R CA -0.407 55.816 56.100 0.206 0.000 0.883 4 R CB 2.295 32.645 30.300 0.083 0.000 1.171 4 R HN -0.010 nan 8.270 nan 0.000 0.450 5 A N 2.907 125.889 122.820 0.270 0.000 2.414 5 A HA 0.597 4.918 4.320 0.001 0.000 0.306 5 A C -1.582 176.004 177.584 0.003 0.000 1.054 5 A CA -0.679 51.411 52.037 0.090 0.000 0.724 5 A CB 1.603 20.503 19.000 -0.168 0.000 1.267 5 A HN 0.563 nan 8.150 nan 0.000 0.418 6 L N 2.768 123.972 121.223 -0.032 0.000 2.333 6 L HA 0.765 5.106 4.340 0.001 0.000 0.280 6 L C -1.231 175.523 176.870 -0.193 0.000 1.004 6 L CA -0.231 54.561 54.840 -0.080 0.000 0.820 6 L CB 1.006 43.047 42.059 -0.030 0.000 1.247 6 L HN 0.559 nan 8.230 nan 0.000 0.416 7 I N 6.033 126.477 120.570 -0.210 0.000 2.355 7 I HA 0.361 4.532 4.170 0.001 0.000 0.288 7 I C -0.738 175.189 176.117 -0.316 0.000 0.999 7 I CA -0.936 60.208 61.300 -0.261 0.000 1.163 7 I CB 1.727 39.608 38.000 -0.199 0.000 1.316 7 I HN 0.268 nan 8.210 nan 0.000 0.454 8 V N 7.023 126.661 119.914 -0.461 0.000 2.348 8 V HA 0.277 4.398 4.120 0.001 0.000 0.270 8 V C -0.112 175.805 176.094 -0.295 0.000 1.037 8 V CA -0.521 61.471 62.300 -0.515 0.000 0.872 8 V CB 1.450 32.743 31.823 -0.883 0.000 1.002 8 V HN 0.409 nan 8.190 nan 0.000 0.464 9 L N 5.228 126.325 121.223 -0.209 0.000 2.309 9 L HA 0.840 5.181 4.340 0.001 0.000 0.282 9 L C 0.318 177.190 176.870 0.004 0.000 1.036 9 L CA -0.355 54.443 54.840 -0.070 0.000 0.806 9 L CB 1.457 43.479 42.059 -0.061 0.000 1.220 9 L HN 0.673 nan 8.230 nan 0.000 0.429 10 A N 4.941 127.834 122.820 0.121 0.000 2.842 10 A HA 0.588 4.908 4.320 0.001 0.000 0.339 10 A C -0.996 176.769 177.584 0.301 0.000 1.177 10 A CA -0.314 51.848 52.037 0.209 0.000 0.797 10 A CB -0.421 18.655 19.000 0.126 0.000 1.094 10 A HN 0.771 nan 8.150 nan 0.000 0.474 11 H N 0.769 119.937 119.070 0.163 0.000 3.129 11 H HA 0.210 4.767 4.556 0.001 0.000 0.342 11 H C 0.808 175.930 175.328 -0.344 0.000 1.092 11 H CA 0.233 56.220 56.048 -0.100 0.000 1.310 11 H CB 2.211 31.966 29.762 -0.012 0.000 1.932 11 H HN 0.482 nan 8.280 nan 0.000 0.507 12 S N 2.670 117.942 115.700 -0.714 0.000 2.368 12 S HA -0.039 4.432 4.470 0.001 0.000 0.224 12 S C 0.345 174.905 174.600 -0.067 0.000 1.029 12 S CA 0.449 58.295 58.200 -0.589 0.000 0.988 12 S CB 0.182 62.929 63.200 -0.755 0.000 0.838 12 S HN 0.467 nan 8.310 nan 0.000 0.462 13 E N 1.520 121.795 120.200 0.125 0.000 2.259 13 E HA 0.322 4.673 4.350 0.001 0.000 0.281 13 E C 0.586 177.120 176.600 -0.110 0.000 1.027 13 E CA -0.433 55.971 56.400 0.006 0.000 0.838 13 E CB 0.499 30.214 29.700 0.024 0.000 1.066 13 E HN 0.260 nan 8.360 nan 0.000 0.401 14 R N 1.017 121.370 120.500 -0.246 0.000 2.307 14 R HA -0.018 4.323 4.340 0.001 0.000 0.199 14 R C 1.284 177.252 176.300 -0.553 0.000 1.000 14 R CA 0.714 56.423 56.100 -0.651 0.000 1.023 14 R CB -0.291 29.619 30.300 -0.651 0.000 0.908 14 R HN 0.560 nan 8.270 nan 0.000 0.473 15 T N -2.167 112.229 114.554 -0.264 0.000 3.081 15 T HA 0.026 4.377 4.350 0.001 0.000 0.250 15 T C 1.129 175.763 174.700 -0.109 0.000 1.100 15 T CA -0.042 61.963 62.100 -0.159 0.000 1.038 15 T CB 0.061 68.870 68.868 -0.098 0.000 0.962 15 T HN 0.131 nan 8.240 nan 0.000 0.516 16 S N 0.540 116.137 115.700 -0.173 0.000 2.596 16 S HA 0.296 4.767 4.470 0.001 0.000 0.260 16 S C 0.697 175.250 174.600 -0.078 0.000 1.336 16 S CA -0.757 57.312 58.200 -0.219 0.000 0.993 16 S CB 0.141 62.878 63.200 -0.772 0.000 0.923 16 S HN 0.183 nan 8.310 nan 0.000 0.567 17 F N 1.446 121.289 119.950 -0.178 0.000 2.325 17 F HA 0.037 4.565 4.527 0.002 0.000 0.299 17 F C 2.093 177.823 175.800 -0.118 0.000 1.090 17 F CA 1.177 59.109 58.000 -0.112 0.000 1.392 17 F CB -0.547 38.390 39.000 -0.105 0.000 1.053 17 F HN 0.631 nan 8.300 nan 0.000 0.521 18 N N -0.451 118.157 118.700 -0.154 0.000 2.058 18 N HA -0.279 4.462 4.740 0.001 0.000 0.191 18 N C 1.904 177.309 175.510 -0.175 0.000 1.037 18 N CA 1.792 54.736 53.050 -0.177 0.000 0.848 18 N CB -0.835 37.595 38.487 -0.095 0.000 1.021 18 N HN 0.384 nan 8.380 nan 0.000 0.422 19 Y N 1.947 122.095 120.300 -0.252 0.000 2.114 19 Y HA -0.273 4.278 4.550 0.001 0.000 0.282 19 Y C 2.445 178.235 175.900 -0.185 0.000 1.165 19 Y CA 1.963 59.958 58.100 -0.174 0.000 1.148 19 Y CB -0.458 37.911 38.460 -0.152 0.000 0.972 19 Y HN 0.091 nan 8.280 nan 0.000 0.504 20 A N -0.020 122.765 122.820 -0.057 0.000 1.940 20 A HA -0.243 4.078 4.320 0.001 0.000 0.219 20 A C 2.214 179.623 177.584 -0.291 0.000 1.176 20 A CA 2.053 53.990 52.037 -0.168 0.000 0.631 20 A CB -0.671 18.178 19.000 -0.252 0.000 0.814 20 A HN 0.530 nan 8.150 nan 0.000 0.446 21 M N -0.661 118.695 119.600 -0.408 0.000 2.254 21 M HA -0.082 4.399 4.480 0.001 0.000 0.265 21 M C 2.125 178.370 176.300 -0.092 0.000 1.066 21 M CA 1.630 56.762 55.300 -0.279 0.000 1.123 21 M CB -0.880 31.480 32.600 -0.400 0.000 1.388 21 M HN 0.577 nan 8.290 nan 0.000 0.425 22 K N 0.436 120.717 120.400 -0.198 0.000 2.002 22 K HA -0.173 4.148 4.320 0.001 0.000 0.209 22 K C 1.747 178.206 176.600 -0.234 0.000 1.048 22 K CA 1.248 57.405 56.287 -0.216 0.000 0.930 22 K CB 0.072 32.357 32.500 -0.359 0.000 0.714 22 K HN 0.164 nan 8.250 nan 0.000 0.438 23 E N 0.541 120.558 120.200 -0.304 0.000 2.058 23 E HA -0.206 4.145 4.350 0.001 0.000 0.194 23 E C 2.010 178.522 176.600 -0.147 0.000 0.997 23 E CA 1.297 57.562 56.400 -0.225 0.000 0.801 23 E CB -0.414 29.182 29.700 -0.173 0.000 0.746 23 E HN 0.450 nan 8.360 nan 0.000 0.450 24 A N 1.580 124.329 122.820 -0.118 0.000 1.917 24 A HA -0.207 4.114 4.320 0.001 0.000 0.219 24 A C 2.436 179.925 177.584 -0.158 0.000 1.182 24 A CA 2.570 54.556 52.037 -0.085 0.000 0.633 24 A CB -0.653 18.344 19.000 -0.004 0.000 0.819 24 A HN 0.300 nan 8.150 nan 0.000 0.448 25 A N -0.434 122.277 122.820 -0.182 0.000 1.873 25 A HA 0.225 4.546 4.320 0.001 0.000 0.215 25 A C 2.544 179.956 177.584 -0.286 0.000 1.186 25 A CA 2.039 53.873 52.037 -0.340 0.000 0.616 25 A CB -1.098 17.758 19.000 -0.239 0.000 0.823 25 A HN 1.091 nan 8.150 nan 0.000 0.442 26 A N 0.084 122.780 122.820 -0.207 0.000 1.865 26 A HA 0.109 4.430 4.320 0.001 0.000 0.217 26 A C 2.553 180.056 177.584 -0.135 0.000 1.191 26 A CA 2.447 54.384 52.037 -0.166 0.000 0.623 26 A CB -1.265 17.651 19.000 -0.139 0.000 0.826 26 A HN 1.122 nan 8.150 nan 0.000 0.444 27 A N -0.056 122.691 122.820 -0.121 0.000 1.869 27 A HA 0.011 4.331 4.320 0.001 0.000 0.218 27 A C 2.590 180.119 177.584 -0.093 0.000 1.203 27 A CA 3.014 54.998 52.037 -0.088 0.000 0.638 27 A CB -1.399 17.556 19.000 -0.076 0.000 0.831 27 A HN 1.262 nan 8.150 nan 0.000 0.450 28 A N -0.893 121.843 122.820 -0.140 0.000 1.849 28 A HA -0.118 4.203 4.320 0.001 0.000 0.217 28 A C 2.072 179.582 177.584 -0.123 0.000 1.202 28 A CA 2.024 53.972 52.037 -0.148 0.000 0.629 28 A CB -0.840 18.013 19.000 -0.244 0.000 0.834 28 A HN 0.461 nan 8.150 nan 0.000 0.447 29 L N -0.123 120.973 121.223 -0.212 0.000 2.043 29 L HA -0.193 4.148 4.340 0.001 0.000 0.212 29 L C 2.422 179.340 176.870 0.079 0.000 1.075 29 L CA 2.126 56.842 54.840 -0.207 0.000 0.752 29 L CB -0.786 40.995 42.059 -0.464 0.000 0.891 29 L HN 0.402 nan 8.230 nan 0.000 0.432 30 K N -0.776 119.635 120.400 0.017 0.000 2.097 30 K HA -0.224 4.097 4.320 0.001 0.000 0.206 30 K C 2.132 178.766 176.600 0.057 0.000 1.049 30 K CA 1.257 57.577 56.287 0.055 0.000 0.933 30 K CB -0.122 32.381 32.500 0.006 0.000 0.717 30 K HN 0.219 nan 8.250 nan 0.000 0.442 31 K N 1.033 121.452 120.400 0.032 0.000 2.147 31 K HA -0.117 4.203 4.320 0.001 0.000 0.205 31 K C 1.346 177.973 176.600 0.046 0.000 1.049 31 K CA 1.139 57.440 56.287 0.024 0.000 0.936 31 K CB 0.259 32.762 32.500 0.004 0.000 0.722 31 K HN -0.128 nan 8.250 nan 0.000 0.446 32 K N -0.611 119.852 120.400 0.105 0.000 2.487 32 K HA 0.055 4.376 4.320 0.001 0.000 0.192 32 K C 0.875 177.500 176.600 0.042 0.000 1.027 32 K CA 0.844 57.200 56.287 0.115 0.000 1.054 32 K CB 0.787 33.430 32.500 0.239 0.000 0.824 32 K HN 0.470 nan 8.250 nan 0.000 0.510 33 G N 0.515 109.343 108.800 0.047 0.000 2.179 33 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 33 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 33 G C -0.335 174.530 174.900 -0.059 0.000 0.990 33 G CA -0.381 44.693 45.100 -0.044 0.000 0.646 33 G HN 0.177 nan 8.290 nan 0.000 0.517 34 W N 1.143 122.393 121.300 -0.083 0.000 2.150 34 W HA 0.576 5.237 4.660 0.002 0.000 0.341 34 W C 0.830 177.304 176.519 -0.076 0.000 1.276 34 W CA -0.179 57.112 57.345 -0.091 0.000 1.238 34 W CB 0.539 29.941 29.460 -0.096 0.000 1.128 34 W HN 0.062 nan 8.180 nan 0.000 0.581 35 E N 1.554 121.879 120.200 0.208 0.000 2.055 35 E HA 0.260 4.611 4.350 0.001 0.000 0.274 35 E C -0.990 175.680 176.600 0.118 0.000 0.949 35 E CA -0.484 55.980 56.400 0.107 0.000 0.775 35 E CB 1.089 30.822 29.700 0.054 0.000 1.097 35 E HN 0.081 nan 8.360 nan 0.000 0.404 36 V N 4.007 123.958 119.914 0.061 0.000 2.439 36 V HA 0.289 4.410 4.120 0.001 0.000 0.282 36 V C 0.027 176.116 176.094 -0.008 0.000 1.039 36 V CA -0.635 61.670 62.300 0.007 0.000 0.913 36 V CB 1.644 33.439 31.823 -0.047 0.000 0.983 36 V HN 0.351 nan 8.190 nan 0.000 0.460 37 V N 4.552 124.455 119.914 -0.018 0.000 2.531 37 V HA 0.447 4.567 4.120 0.001 0.000 0.301 37 V C -0.053 176.010 176.094 -0.051 0.000 1.034 37 V CA -0.718 61.572 62.300 -0.016 0.000 0.865 37 V CB 1.840 33.671 31.823 0.013 0.000 0.995 37 V HN 0.932 nan 8.190 nan 0.000 0.424 38 E N 1.547 121.714 120.200 -0.055 0.000 2.267 38 E HA 0.681 5.032 4.350 0.001 0.000 0.258 38 E C -0.496 176.052 176.600 -0.086 0.000 1.074 38 E CA -0.573 55.773 56.400 -0.090 0.000 0.915 38 E CB 1.574 31.221 29.700 -0.088 0.000 1.186 38 E HN 0.528 nan 8.360 nan 0.000 0.439 39 S N 1.012 116.630 115.700 -0.135 0.000 2.787 39 S HA 0.007 4.478 4.470 0.001 0.000 0.140 39 S C -1.442 173.049 174.600 -0.181 0.000 1.240 39 S CA -0.484 57.620 58.200 -0.161 0.000 1.163 39 S CB 0.158 63.191 63.200 -0.280 0.000 1.652 39 S HN 0.453 nan 8.310 nan 0.000 0.443 40 D N 3.393 123.749 120.400 -0.073 0.000 2.545 40 D HA 0.135 4.776 4.640 0.001 0.000 0.227 40 D C 1.621 177.939 176.300 0.030 0.000 1.150 40 D CA -0.149 53.849 54.000 -0.003 0.000 1.046 40 D CB -0.253 40.587 40.800 0.067 0.000 1.098 40 D HN 0.496 nan 8.370 nan 0.000 0.502 41 L N 1.907 123.091 121.223 -0.066 0.000 2.026 41 L HA -0.362 3.979 4.340 0.001 0.000 0.231 41 L C 1.799 178.716 176.870 0.078 0.000 1.095 41 L CA 1.691 56.490 54.840 -0.067 0.000 0.810 41 L CB -0.932 40.989 42.059 -0.230 0.000 0.909 41 L HN 0.385 nan 8.230 nan 0.000 0.444 42 Y N -0.194 120.141 120.300 0.059 0.000 2.040 42 Y HA -0.344 4.207 4.550 0.001 0.000 0.275 42 Y C 2.648 178.601 175.900 0.089 0.000 1.171 42 Y CA 1.848 59.998 58.100 0.084 0.000 1.123 42 Y CB -0.680 37.826 38.460 0.078 0.000 0.963 42 Y HN 0.223 nan 8.280 nan 0.000 0.493 43 A N -0.717 122.257 122.820 0.256 0.000 2.131 43 A HA -0.207 4.113 4.320 0.001 0.000 0.220 43 A C 2.053 179.717 177.584 0.135 0.000 1.158 43 A CA 1.793 53.934 52.037 0.174 0.000 0.665 43 A CB -0.759 18.335 19.000 0.158 0.000 0.795 43 A HN 0.564 nan 8.150 nan 0.000 0.460 44 M N -1.709 117.974 119.600 0.138 0.000 2.541 44 M HA 0.086 4.567 4.480 0.001 0.000 0.252 44 M C 0.785 177.167 176.300 0.136 0.000 1.125 44 M CA 0.513 55.896 55.300 0.139 0.000 1.091 44 M CB -0.128 32.576 32.600 0.174 0.000 1.420 44 M HN 0.653 nan 8.290 nan 0.000 0.486 45 N N 0.787 119.559 118.700 0.119 0.000 2.725 45 N HA -0.228 4.513 4.740 0.001 0.000 0.249 45 N C -0.337 175.215 175.510 0.069 0.000 1.103 45 N CA -0.424 52.669 53.050 0.072 0.000 0.707 45 N CB -0.770 37.748 38.487 0.052 0.000 1.043 45 N HN 0.290 nan 8.380 nan 0.000 0.553 46 F N 2.235 122.168 119.950 -0.027 0.000 2.642 46 F HA -0.015 4.513 4.527 0.001 0.000 0.371 46 F C 0.877 176.660 175.800 -0.029 0.000 1.120 46 F CA 0.603 58.599 58.000 -0.006 0.000 1.331 46 F CB 0.255 39.263 39.000 0.014 0.000 1.044 46 F HN 0.154 nan 8.300 nan 0.000 0.594 47 N N 7.796 125.929 118.700 -0.945 0.000 2.437 47 N HA 0.220 4.961 4.740 0.001 0.000 0.243 47 N C -1.929 173.150 175.510 -0.717 0.000 1.041 47 N CA -1.647 51.019 53.050 -0.640 0.000 0.940 47 N CB 1.028 39.228 38.487 -0.478 0.000 1.133 47 N HN 0.371 nan 8.380 nan 0.000 0.506 48 P HA 0.066 nan 4.420 nan 0.000 0.240 48 P C 0.003 177.293 177.300 -0.016 0.000 1.190 48 P CA 0.279 63.400 63.100 0.035 0.000 0.781 48 P CB 0.456 32.211 31.700 0.092 0.000 0.931 49 I N 2.821 123.345 120.570 -0.078 0.000 2.395 49 I HA 0.169 4.340 4.170 0.001 0.000 0.289 49 I C 1.181 177.260 176.117 -0.063 0.000 1.023 49 I CA -1.751 59.512 61.300 -0.061 0.000 1.350 49 I CB 0.496 38.464 38.000 -0.053 0.000 1.409 49 I HN -0.092 nan 8.210 nan 0.000 0.507 50 I N 4.048 124.564 120.570 -0.090 0.000 2.396 50 I HA 0.542 4.713 4.170 0.001 0.000 0.289 50 I C 0.290 176.431 176.117 0.041 0.000 1.056 50 I CA 0.103 61.337 61.300 -0.111 0.000 1.365 50 I CB 0.888 38.534 38.000 -0.590 0.000 1.407 50 I HN 0.666 nan 8.210 nan 0.000 0.509 51 S N 4.876 120.698 115.700 0.202 0.000 2.638 51 S HA 0.459 4.930 4.470 0.001 0.000 0.274 51 S C 0.728 175.429 174.600 0.169 0.000 1.157 51 S CA -1.133 57.171 58.200 0.173 0.000 0.826 51 S CB 1.837 65.055 63.200 0.030 0.000 1.139 51 S HN 0.858 nan 8.310 nan 0.000 0.474 52 R N 0.733 121.159 120.500 -0.122 0.000 2.303 52 R HA -0.023 4.318 4.340 0.001 0.000 0.225 52 R C 0.809 177.024 176.300 -0.143 0.000 1.114 52 R CA 1.033 56.898 56.100 -0.392 0.000 1.007 52 R CB -0.728 29.049 30.300 -0.871 0.000 0.861 52 R HN 0.600 nan 8.270 nan 0.000 0.471 53 K N 0.831 121.188 120.400 -0.071 0.000 2.525 53 K HA -0.025 4.296 4.320 0.001 0.000 0.192 53 K C 0.147 176.742 176.600 -0.008 0.000 1.029 53 K CA 0.695 56.957 56.287 -0.043 0.000 1.029 53 K CB 0.228 32.703 32.500 -0.043 0.000 0.814 53 K HN 0.149 nan 8.250 nan 0.000 0.503 54 D N 0.435 120.855 120.400 0.034 0.000 2.350 54 D HA 0.104 4.744 4.640 0.001 0.000 0.213 54 D C -0.122 176.169 176.300 -0.015 0.000 1.031 54 D CA 0.536 54.564 54.000 0.047 0.000 0.861 54 D CB 0.362 41.269 40.800 0.178 0.000 0.926 54 D HN 0.094 nan 8.370 nan 0.000 0.520 55 I N 0.845 121.407 120.570 -0.014 0.000 2.437 55 I HA 0.119 4.289 4.170 0.001 0.000 0.279 55 I C 0.000 176.164 176.117 0.078 0.000 1.028 55 I CA -0.373 60.913 61.300 -0.023 0.000 1.142 55 I CB 1.669 39.686 38.000 0.028 0.000 1.266 55 I HN -0.220 nan 8.210 nan 0.000 0.461 56 T N 1.537 116.176 114.554 0.141 0.000 3.389 56 T HA 0.674 5.025 4.350 0.001 0.000 0.238 56 T C 0.321 175.168 174.700 0.244 0.000 1.178 56 T CA -0.506 61.687 62.100 0.155 0.000 1.117 56 T CB 0.067 68.988 68.868 0.088 0.000 1.177 56 T HN 0.752 nan 8.240 nan 0.000 0.653 57 G N 0.877 109.799 108.800 0.204 0.000 2.650 57 G HA2 0.464 4.425 3.960 0.001 0.000 0.310 57 G HA3 0.464 4.425 3.960 0.001 0.000 0.310 57 G C -1.609 173.239 174.900 -0.087 0.000 1.270 57 G CA -1.177 43.844 45.100 -0.131 0.000 0.810 57 G HN 0.287 nan 8.290 nan 0.000 0.493 58 K N 1.331 121.622 120.400 -0.182 0.000 2.273 58 K HA 0.352 4.673 4.320 0.001 0.000 0.287 58 K C 0.054 176.654 176.600 0.001 0.000 1.089 58 K CA -0.139 56.105 56.287 -0.071 0.000 0.909 58 K CB 0.784 33.233 32.500 -0.084 0.000 1.123 58 K HN 0.246 nan 8.250 nan 0.000 0.473 59 L N 3.188 124.446 121.223 0.057 0.000 2.514 59 L HA -0.045 4.295 4.340 0.001 0.000 0.280 59 L C 1.858 178.772 176.870 0.075 0.000 1.223 59 L CA 0.129 55.037 54.840 0.114 0.000 0.864 59 L CB 0.192 42.344 42.059 0.154 0.000 1.118 59 L HN 0.664 nan 8.230 nan 0.000 0.494 60 K N 1.326 121.770 120.400 0.073 0.000 2.057 60 K HA -0.161 4.160 4.320 0.001 0.000 0.207 60 K C 0.380 177.005 176.600 0.043 0.000 1.049 60 K CA 1.604 57.915 56.287 0.041 0.000 0.931 60 K CB 0.228 32.744 32.500 0.027 0.000 0.714 60 K HN 0.661 nan 8.250 nan 0.000 0.440 61 D N -0.772 119.668 120.400 0.066 0.000 2.517 61 D HA 0.207 4.848 4.640 0.001 0.000 0.263 61 D C -2.303 174.063 176.300 0.111 0.000 1.233 61 D CA -2.080 51.959 54.000 0.066 0.000 0.849 61 D CB 1.496 42.321 40.800 0.042 0.000 1.261 61 D HN -0.102 nan 8.370 nan 0.000 0.516 62 P HA -0.082 nan 4.420 nan 0.000 0.219 62 P C 1.226 178.586 177.300 0.100 0.000 1.146 62 P CA 1.115 64.280 63.100 0.109 0.000 0.808 62 P CB 0.351 32.081 31.700 0.049 0.000 0.779 63 A N -0.955 121.908 122.820 0.072 0.000 1.933 63 A HA -0.154 4.167 4.320 0.001 0.000 0.218 63 A C 1.164 178.793 177.584 0.075 0.000 1.175 63 A CA 1.397 53.469 52.037 0.058 0.000 0.628 63 A CB -0.980 18.043 19.000 0.039 0.000 0.814 63 A HN 0.263 nan 8.150 nan 0.000 0.444 64 N N -0.947 117.806 118.700 0.089 0.000 2.762 64 N HA 0.324 5.065 4.740 0.001 0.000 0.252 64 N C -1.421 174.161 175.510 0.119 0.000 1.269 64 N CA -0.457 52.645 53.050 0.087 0.000 0.799 64 N CB 0.723 39.236 38.487 0.042 0.000 1.173 64 N HN 0.284 nan 8.380 nan 0.000 0.516 65 F N 2.229 122.193 119.950 0.023 0.000 2.506 65 F HA 0.156 4.684 4.527 0.001 0.000 0.371 65 F C -0.000 175.828 175.800 0.047 0.000 1.078 65 F CA 0.193 58.212 58.000 0.031 0.000 1.195 65 F CB 0.433 39.455 39.000 0.037 0.000 1.099 65 F HN 0.290 nan 8.300 nan 0.000 0.548 66 Q N 6.227 125.591 119.800 -0.728 0.000 2.320 66 Q HA 0.088 4.429 4.340 0.001 0.000 0.268 66 Q C 0.003 175.543 176.000 -0.766 0.000 1.023 66 Q CA -0.651 54.826 55.803 -0.543 0.000 0.744 66 Q CB 1.642 30.241 28.738 -0.232 0.000 1.246 66 Q HN 0.882 nan 8.270 nan 0.000 0.462 67 Y N 4.937 124.811 120.300 -0.711 0.000 2.114 67 Y HA -0.211 4.340 4.550 0.002 0.000 0.282 67 Y C -1.035 174.749 175.900 -0.193 0.000 1.165 67 Y CA 2.226 60.074 58.100 -0.420 0.000 1.148 67 Y CB -0.470 37.919 38.460 -0.118 0.000 0.972 67 Y HN 0.607 nan 8.280 nan 0.000 0.504 68 P HA -0.273 nan 4.420 nan 0.000 0.212 68 P C 1.499 178.761 177.300 -0.064 0.000 1.178 68 P CA 2.728 65.863 63.100 0.059 0.000 0.915 68 P CB -0.356 31.408 31.700 0.107 0.000 0.788 69 A N 0.016 122.784 122.820 -0.087 0.000 1.851 69 A HA -0.255 4.066 4.320 0.001 0.000 0.216 69 A C 2.195 179.706 177.584 -0.122 0.000 1.195 69 A CA 1.920 53.906 52.037 -0.085 0.000 0.622 69 A CB -1.507 17.448 19.000 -0.074 0.000 0.831 69 A HN 0.111 nan 8.150 nan 0.000 0.444 70 E N 0.503 120.585 120.200 -0.197 0.000 2.130 70 E HA -0.182 4.169 4.350 0.001 0.000 0.196 70 E C 2.486 178.976 176.600 -0.184 0.000 0.998 70 E CA 1.674 57.988 56.400 -0.143 0.000 0.806 70 E CB -0.620 29.009 29.700 -0.118 0.000 0.738 70 E HN 0.802 nan 8.360 nan 0.000 0.459 71 S N 0.467 115.953 115.700 -0.357 0.000 2.345 71 S HA -0.091 4.380 4.470 0.001 0.000 0.219 71 S C 2.342 176.844 174.600 -0.163 0.000 1.031 71 S CA 1.128 59.100 58.200 -0.380 0.000 0.984 71 S CB -0.785 62.051 63.200 -0.607 0.000 0.874 71 S HN 0.050 nan 8.310 nan 0.000 0.451 72 V N 2.360 122.205 119.914 -0.116 0.000 2.219 72 V HA -0.182 3.939 4.120 0.001 0.000 0.248 72 V C 2.567 178.668 176.094 0.011 0.000 1.053 72 V CA 2.076 64.349 62.300 -0.045 0.000 1.009 72 V CB -1.034 30.741 31.823 -0.079 0.000 0.636 72 V HN 0.446 nan 8.190 nan 0.000 0.445 73 L N 0.679 121.892 121.223 -0.016 0.000 2.010 73 L HA -0.261 4.080 4.340 0.001 0.000 0.219 73 L C 2.457 179.346 176.870 0.031 0.000 1.077 73 L CA 2.664 57.514 54.840 0.016 0.000 0.773 73 L CB -1.087 40.989 42.059 0.028 0.000 0.892 73 L HN 0.303 nan 8.230 nan 0.000 0.436 74 A N -2.006 120.785 122.820 -0.050 0.000 1.978 74 A HA -0.291 4.030 4.320 0.001 0.000 0.220 74 A C 2.258 179.729 177.584 -0.189 0.000 1.170 74 A CA 1.867 53.706 52.037 -0.331 0.000 0.636 74 A CB -1.072 17.562 19.000 -0.609 0.000 0.810 74 A HN 0.662 nan 8.150 nan 0.000 0.448 75 Y N 0.421 120.612 120.300 -0.181 0.000 2.133 75 Y HA -0.120 4.431 4.550 0.002 0.000 0.287 75 Y C 2.226 178.085 175.900 -0.069 0.000 1.134 75 Y CA 2.052 60.073 58.100 -0.132 0.000 1.133 75 Y CB -0.496 37.898 38.460 -0.109 0.000 0.987 75 Y HN 0.248 nan 8.280 nan 0.000 0.502 76 K N 0.252 120.541 120.400 -0.185 0.000 2.001 76 K HA -0.254 4.067 4.320 0.001 0.000 0.214 76 K C 1.864 178.353 176.600 -0.184 0.000 1.050 76 K CA 2.349 58.496 56.287 -0.233 0.000 0.934 76 K CB -0.285 32.171 32.500 -0.073 0.000 0.718 76 K HN 0.395 nan 8.250 nan 0.000 0.443 77 E N -0.583 119.584 120.200 -0.054 0.000 2.516 77 E HA -0.007 4.343 4.350 0.001 0.000 0.199 77 E C 0.407 177.028 176.600 0.036 0.000 1.069 77 E CA 0.328 56.741 56.400 0.021 0.000 0.876 77 E CB 0.114 29.889 29.700 0.124 0.000 0.843 77 E HN 0.523 nan 8.360 nan 0.000 0.530 78 G N 2.582 111.345 108.800 -0.061 0.000 2.366 78 G HA2 -0.295 3.666 3.960 0.001 0.000 0.299 78 G HA3 -0.295 3.666 3.960 0.001 0.000 0.299 78 G C 0.263 175.184 174.900 0.034 0.000 1.020 78 G CA 0.860 45.922 45.100 -0.064 0.000 1.026 78 G HN 0.648 nan 8.290 nan 0.000 0.512 79 H N -1.749 117.296 119.070 -0.042 0.000 2.649 79 H HA 0.398 4.955 4.556 0.001 0.000 0.258 79 H C 0.847 176.166 175.328 -0.015 0.000 1.165 79 H CA -0.713 55.319 56.048 -0.027 0.000 1.006 79 H CB -0.216 29.530 29.762 -0.026 0.000 1.743 79 H HN 0.375 nan 8.280 nan 0.000 0.609 80 L N 1.343 122.428 121.223 -0.231 0.000 2.473 80 L HA -0.006 4.335 4.340 0.001 0.000 0.265 80 L C 1.043 177.865 176.870 -0.079 0.000 1.243 80 L CA -0.019 54.704 54.840 -0.194 0.000 0.822 80 L CB 0.531 42.520 42.059 -0.117 0.000 1.101 80 L HN 0.207 nan 8.230 nan 0.000 0.507 81 S N 1.063 116.729 115.700 -0.057 0.000 2.546 81 S HA 0.038 4.509 4.470 0.001 0.000 0.290 81 S C -1.516 173.077 174.600 -0.013 0.000 1.290 81 S CA -1.051 57.135 58.200 -0.023 0.000 1.069 81 S CB 0.812 64.001 63.200 -0.019 0.000 0.846 81 S HN 0.331 nan 8.310 nan 0.000 0.495 82 P HA -0.169 nan 4.420 nan 0.000 0.217 82 P C 0.875 178.189 177.300 0.022 0.000 1.151 82 P CA 1.515 64.621 63.100 0.009 0.000 0.849 82 P CB -0.005 31.702 31.700 0.012 0.000 0.787 83 D N -0.619 119.796 120.400 0.025 0.000 2.097 83 D HA -0.149 4.491 4.640 0.001 0.000 0.197 83 D C 1.931 178.288 176.300 0.094 0.000 0.984 83 D CA 1.147 55.186 54.000 0.065 0.000 0.826 83 D CB -1.438 39.388 40.800 0.044 0.000 0.973 83 D HN 0.179 nan 8.370 nan 0.000 0.460 84 I N 0.522 121.122 120.570 0.050 0.000 2.163 84 I HA -0.258 3.913 4.170 0.001 0.000 0.243 84 I C 2.471 178.575 176.117 -0.022 0.000 1.085 84 I CA 0.863 62.179 61.300 0.028 0.000 1.347 84 I CB -0.220 37.773 38.000 -0.011 0.000 1.044 84 I HN -0.057 nan 8.210 nan 0.000 0.408 85 V N 1.075 120.972 119.914 -0.028 0.000 2.392 85 V HA -0.333 3.788 4.120 0.001 0.000 0.249 85 V C 2.646 178.739 176.094 -0.001 0.000 1.059 85 V CA 2.062 64.338 62.300 -0.040 0.000 1.051 85 V CB -0.992 30.821 31.823 -0.017 0.000 0.658 85 V HN 0.530 nan 8.190 nan 0.000 0.455 86 A N -0.793 122.053 122.820 0.043 0.000 1.929 86 A HA -0.138 4.183 4.320 0.001 0.000 0.216 86 A C 2.185 179.837 177.584 0.113 0.000 1.176 86 A CA 1.267 53.349 52.037 0.076 0.000 0.628 86 A CB -0.310 18.744 19.000 0.091 0.000 0.816 86 A HN 0.502 nan 8.150 nan 0.000 0.444 87 E N 0.211 120.497 120.200 0.142 0.000 2.208 87 E HA -0.146 4.205 4.350 0.001 0.000 0.193 87 E C 2.055 178.770 176.600 0.192 0.000 0.988 87 E CA 0.967 57.505 56.400 0.230 0.000 0.828 87 E CB -0.278 29.596 29.700 0.290 0.000 0.763 87 E HN 0.783 nan 8.360 nan 0.000 0.478 88 Q N 0.306 120.125 119.800 0.031 0.000 2.245 88 Q HA -0.046 4.295 4.340 0.001 0.000 0.201 88 Q C 2.082 178.177 176.000 0.157 0.000 0.955 88 Q CA 0.705 56.493 55.803 -0.024 0.000 0.870 88 Q CB -0.062 28.248 28.738 -0.712 0.000 0.945 88 Q HN 0.095 nan 8.270 nan 0.000 0.461 89 K N 1.796 122.258 120.400 0.103 0.000 2.057 89 K HA -0.147 4.174 4.320 0.001 0.000 0.207 89 K C 1.836 178.519 176.600 0.138 0.000 1.049 89 K CA 1.183 57.541 56.287 0.120 0.000 0.931 89 K CB 0.188 32.738 32.500 0.083 0.000 0.714 89 K HN -0.003 nan 8.250 nan 0.000 0.440 90 K N 0.490 120.980 120.400 0.150 0.000 2.026 90 K HA -0.113 4.208 4.320 0.001 0.000 0.208 90 K C 2.154 178.847 176.600 0.155 0.000 1.048 90 K CA 1.350 57.722 56.287 0.143 0.000 0.929 90 K CB -0.141 32.454 32.500 0.158 0.000 0.713 90 K HN 0.161 nan 8.250 nan 0.000 0.439 91 L N 1.207 122.560 121.223 0.217 0.000 2.093 91 L HA -0.179 4.162 4.340 0.001 0.000 0.208 91 L C 1.886 178.774 176.870 0.030 0.000 1.085 91 L CA 1.294 56.224 54.840 0.149 0.000 0.755 91 L CB -0.161 42.031 42.059 0.222 0.000 0.904 91 L HN 0.243 nan 8.230 nan 0.000 0.435 92 E N -0.555 119.732 120.200 0.146 0.000 2.418 92 E HA -0.105 4.246 4.350 0.001 0.000 0.197 92 E C 1.854 178.500 176.600 0.077 0.000 1.026 92 E CA 0.699 57.170 56.400 0.118 0.000 0.862 92 E CB 0.074 29.910 29.700 0.228 0.000 0.799 92 E HN 0.486 nan 8.360 nan 0.000 0.518 93 A N 1.105 123.973 122.820 0.079 0.000 2.115 93 A HA 0.395 4.716 4.320 0.001 0.000 0.211 93 A C 1.270 178.894 177.584 0.066 0.000 1.169 93 A CA 0.157 52.233 52.037 0.065 0.000 0.787 93 A CB 0.330 19.370 19.000 0.067 0.000 0.858 93 A HN 0.185 nan 8.150 nan 0.000 0.474 94 A N 0.222 123.088 122.820 0.076 0.000 2.401 94 A HA 0.430 4.751 4.320 0.001 0.000 0.259 94 A C 0.314 177.987 177.584 0.149 0.000 1.103 94 A CA -0.040 52.065 52.037 0.113 0.000 0.789 94 A CB 0.238 19.308 19.000 0.117 0.000 1.035 94 A HN 0.326 nan 8.150 nan 0.000 0.491 95 D N 0.466 120.999 120.400 0.222 0.000 2.323 95 D HA 0.084 4.724 4.640 0.001 0.000 0.218 95 D C -0.173 176.466 176.300 0.566 0.000 0.973 95 D CA 0.747 54.939 54.000 0.320 0.000 0.890 95 D CB 0.367 41.230 40.800 0.104 0.000 1.011 95 D HN 0.397 nan 8.370 nan 0.000 0.499 96 L N 1.302 122.808 121.223 0.471 0.000 2.356 96 L HA 0.386 4.726 4.340 0.001 0.000 0.277 96 L C -1.304 175.671 176.870 0.175 0.000 0.996 96 L CA -0.629 54.449 54.840 0.395 0.000 0.822 96 L CB 2.152 44.353 42.059 0.237 0.000 1.256 96 L HN -0.356 nan 8.230 nan 0.000 0.413 97 V N 6.778 126.784 119.914 0.154 0.000 2.407 97 V HA 0.477 4.598 4.120 0.001 0.000 0.291 97 V C 0.027 176.020 176.094 -0.169 0.000 1.018 97 V CA -0.387 61.888 62.300 -0.041 0.000 0.842 97 V CB 1.384 33.236 31.823 0.048 0.000 0.996 97 V HN 0.630 nan 8.190 nan 0.000 0.426 98 I N 4.956 125.367 120.570 -0.265 0.000 2.359 98 I HA 0.460 4.631 4.170 0.001 0.000 0.294 98 I C -0.901 174.994 176.117 -0.370 0.000 0.987 98 I CA -0.250 60.959 61.300 -0.151 0.000 1.225 98 I CB 1.447 39.420 38.000 -0.046 0.000 1.366 98 I HN 0.426 nan 8.210 nan 0.000 0.466 99 F N 4.510 124.475 119.950 0.025 0.000 2.347 99 F HA 0.337 4.864 4.527 0.001 0.000 0.366 99 F C 0.260 176.106 175.800 0.078 0.000 1.107 99 F CA -0.685 57.349 58.000 0.057 0.000 1.058 99 F CB 1.200 40.312 39.000 0.188 0.000 1.236 99 F HN 0.371 nan 8.300 nan 0.000 0.456 100 Q N 5.514 125.389 119.800 0.126 0.000 2.303 100 Q HA 0.620 4.960 4.340 0.001 0.000 0.257 100 Q C -1.294 174.813 176.000 0.177 0.000 0.941 100 Q CA -0.352 55.469 55.803 0.029 0.000 0.931 100 Q CB 0.643 29.356 28.738 -0.041 0.000 1.215 100 Q HN 0.511 nan 8.270 nan 0.000 0.437 101 F N 1.822 121.768 119.950 -0.008 0.000 2.744 101 F HA 0.758 5.285 4.527 0.001 0.000 0.311 101 F C -3.044 172.762 175.800 0.009 0.000 1.144 101 F CA -2.187 55.829 58.000 0.025 0.000 0.938 101 F CB 1.289 40.307 39.000 0.029 0.000 1.292 101 F HN 0.314 nan 8.300 nan 0.000 0.444 102 P HA 0.273 nan 4.420 nan 0.000 0.296 102 P C -0.902 176.553 177.300 0.258 0.000 1.306 102 P CA -0.233 62.951 63.100 0.140 0.000 0.818 102 P CB 2.221 34.020 31.700 0.165 0.000 0.969 103 L N 3.915 125.197 121.223 0.098 0.000 2.559 103 L HA 0.020 4.361 4.340 0.001 0.000 0.274 103 L C 0.043 176.942 176.870 0.049 0.000 1.205 103 L CA 1.295 56.205 54.840 0.115 0.000 0.907 103 L CB -0.456 41.539 42.059 -0.106 0.000 1.153 103 L HN 0.343 nan 8.230 nan 0.000 0.490 104 Q N 4.553 124.410 119.800 0.095 0.000 2.337 104 Q HA 0.173 4.514 4.340 0.001 0.000 0.270 104 Q C -0.812 175.299 176.000 0.185 0.000 1.043 104 Q CA -0.721 55.120 55.803 0.063 0.000 0.794 104 Q CB 1.213 30.029 28.738 0.129 0.000 1.281 104 Q HN 0.750 nan 8.270 nan 0.000 0.446 105 W N 2.421 123.832 121.300 0.185 0.000 6.349 105 W HA -0.283 4.377 4.660 0.000 0.000 0.388 105 W C -0.584 176.246 176.519 0.520 0.000 1.429 105 W CA 0.455 57.998 57.345 0.330 0.000 1.047 105 W CB -1.503 28.056 29.460 0.166 0.000 2.567 105 W HN 0.842 nan 8.180 nan 0.000 1.594 106 F N -1.448 118.552 119.950 0.084 0.000 2.999 106 F HA -0.101 4.427 4.527 0.001 0.000 0.291 106 F C 1.045 176.891 175.800 0.077 0.000 0.824 106 F CA 1.178 59.214 58.000 0.061 0.000 1.255 106 F CB -1.589 37.462 39.000 0.086 0.000 1.333 106 F HN 0.320 nan 8.300 nan 0.000 0.502 107 G N -1.333 107.589 108.800 0.204 0.000 2.428 107 G HA2 0.568 4.529 3.960 0.001 0.000 0.304 107 G HA3 0.568 4.529 3.960 0.001 0.000 0.304 107 G C -0.737 174.171 174.900 0.013 0.000 1.303 107 G CA -0.223 44.950 45.100 0.121 0.000 0.825 107 G HN 0.924 nan 8.290 nan 0.000 0.484 108 V N -0.760 119.036 119.914 -0.198 0.000 2.763 108 V HA 0.530 4.651 4.120 0.001 0.000 0.306 108 V C -2.187 173.785 176.094 -0.203 0.000 1.059 108 V CA -1.130 60.854 62.300 -0.526 0.000 1.138 108 V CB 0.475 32.005 31.823 -0.489 0.000 0.940 108 V HN 0.502 nan 8.190 nan 0.000 0.489 109 P HA 0.277 nan 4.420 nan 0.000 0.271 109 P C 0.835 178.128 177.300 -0.011 0.000 1.216 109 P CA 0.520 63.616 63.100 -0.006 0.000 0.776 109 P CB 0.973 32.705 31.700 0.053 0.000 0.881 110 A N 4.198 127.040 122.820 0.036 0.000 1.929 110 A HA -0.281 4.040 4.320 0.001 0.000 0.221 110 A C 2.031 179.621 177.584 0.010 0.000 1.211 110 A CA 2.118 54.169 52.037 0.023 0.000 0.657 110 A CB -1.757 17.262 19.000 0.032 0.000 0.827 110 A HN 0.703 nan 8.150 nan 0.000 0.462 111 I N -1.384 119.181 120.570 -0.008 0.000 2.248 111 I HA -0.250 3.921 4.170 0.001 0.000 0.248 111 I C 2.250 178.351 176.117 -0.027 0.000 1.107 111 I CA 2.034 63.314 61.300 -0.034 0.000 1.373 111 I CB -0.033 37.842 38.000 -0.208 0.000 1.055 111 I HN 0.438 nan 8.210 nan 0.000 0.418 112 L N 0.803 121.960 121.223 -0.110 0.000 2.209 112 L HA -0.091 4.249 4.340 0.001 0.000 0.207 112 L C 2.248 178.993 176.870 -0.208 0.000 1.094 112 L CA 1.610 56.300 54.840 -0.250 0.000 0.790 112 L CB -0.730 41.121 42.059 -0.347 0.000 0.932 112 L HN 0.035 nan 8.230 nan 0.000 0.447 113 K N 0.109 120.480 120.400 -0.049 0.000 2.063 113 K HA -0.056 4.265 4.320 0.001 0.000 0.208 113 K C 1.996 178.661 176.600 0.108 0.000 1.048 113 K CA 1.681 58.025 56.287 0.095 0.000 0.928 113 K CB -1.043 31.489 32.500 0.054 0.000 0.713 113 K HN 0.375 nan 8.250 nan 0.000 0.442 114 G N -0.498 108.358 108.800 0.093 0.000 2.422 114 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 114 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 114 G C 1.454 176.502 174.900 0.248 0.000 1.146 114 G CA 0.747 45.937 45.100 0.149 0.000 0.769 114 G HN 0.552 nan 8.290 nan 0.000 0.547 115 W N 0.855 122.149 121.300 -0.009 0.000 2.342 115 W HA -0.051 4.610 4.660 0.001 0.000 0.297 115 W C 2.059 178.487 176.519 -0.151 0.000 1.213 115 W CA 1.282 58.522 57.345 -0.175 0.000 1.251 115 W CB -0.258 28.773 29.460 -0.716 0.000 1.136 115 W HN 0.136 nan 8.180 nan 0.000 0.526 116 F N 0.992 120.948 119.950 0.009 0.000 2.113 116 F HA -0.156 4.372 4.527 0.001 0.000 0.297 116 F C 2.366 178.047 175.800 -0.198 0.000 1.103 116 F CA 2.094 59.876 58.000 -0.362 0.000 1.248 116 F CB -1.279 37.521 39.000 -0.333 0.000 0.999 116 F HN -0.030 nan 8.300 nan 0.000 0.475 117 E N -0.305 119.964 120.200 0.115 0.000 2.110 117 E HA -0.173 4.178 4.350 0.001 0.000 0.193 117 E C 2.283 178.916 176.600 0.055 0.000 0.988 117 E CA 0.970 57.399 56.400 0.050 0.000 0.804 117 E CB -0.183 29.500 29.700 -0.028 0.000 0.745 117 E HN 0.385 nan 8.360 nan 0.000 0.458 118 R N 0.256 120.793 120.500 0.063 0.000 2.140 118 R HA 0.032 4.373 4.340 0.001 0.000 0.213 118 R C 2.287 178.628 176.300 0.070 0.000 1.059 118 R CA 0.566 56.728 56.100 0.103 0.000 1.000 118 R CB 0.167 30.538 30.300 0.120 0.000 0.910 118 R HN 0.071 nan 8.270 nan 0.000 0.455 119 V N 0.276 120.142 119.914 -0.080 0.000 2.500 119 V HA -0.022 4.099 4.120 0.001 0.000 0.243 119 V C 0.641 176.903 176.094 0.281 0.000 1.039 119 V CA 0.806 63.022 62.300 -0.140 0.000 1.053 119 V CB -0.196 31.126 31.823 -0.834 0.000 0.695 119 V HN 0.019 nan 8.190 nan 0.000 0.463 120 F N 2.237 122.229 119.950 0.070 0.000 2.651 120 F HA 0.321 4.849 4.527 0.002 0.000 0.347 120 F C 0.254 176.213 175.800 0.265 0.000 1.284 120 F CA -1.103 57.063 58.000 0.277 0.000 1.175 120 F CB -0.891 38.291 39.000 0.304 0.000 1.542 120 F HN -0.050 nan 8.300 nan 0.000 0.661 121 I N 1.008 121.766 120.570 0.314 0.000 2.488 121 I HA 0.294 4.465 4.170 0.001 0.000 0.299 121 I C 1.162 177.166 176.117 -0.187 0.000 0.984 121 I CA -0.914 60.448 61.300 0.104 0.000 1.250 121 I CB 1.003 38.975 38.000 -0.048 0.000 1.389 121 I HN 0.412 nan 8.210 nan 0.000 0.488 122 G N 2.719 111.280 108.800 -0.398 0.000 2.368 122 G HA2 0.108 4.069 3.960 0.001 0.000 0.233 122 G HA3 0.108 4.069 3.960 0.001 0.000 0.233 122 G C 0.711 175.252 174.900 -0.600 0.000 1.267 122 G CA 0.620 45.164 45.100 -0.928 0.000 0.873 122 G HN 0.872 nan 8.290 nan 0.000 0.539 123 E N 0.740 120.539 120.200 -0.669 0.000 4.795 123 E HA -0.329 4.022 4.350 0.001 0.000 0.162 123 E C 1.239 177.647 176.600 -0.320 0.000 1.142 123 E CA 2.181 58.374 56.400 -0.344 0.000 2.419 123 E CB -1.770 27.890 29.700 -0.066 0.000 1.740 123 E HN 0.635 nan 8.360 nan 0.000 0.493 124 F N 0.763 120.317 119.950 -0.660 0.000 2.051 124 F HA 0.124 4.651 4.527 0.001 0.000 0.296 124 F C 2.105 177.573 175.800 -0.554 0.000 1.122 124 F CA 3.118 60.671 58.000 -0.745 0.000 1.201 124 F CB -0.797 37.484 39.000 -1.198 0.000 0.978 124 F HN 0.210 nan 8.300 nan 0.000 0.472 125 A N -1.984 120.310 122.820 -0.876 0.000 2.115 125 A HA 0.238 4.559 4.320 0.001 0.000 0.211 125 A C -0.423 176.620 177.584 -0.902 0.000 1.169 125 A CA 0.746 51.998 52.037 -1.308 0.000 0.787 125 A CB -0.624 17.862 19.000 -0.857 0.000 0.858 125 A HN 0.636 nan 8.150 nan 0.000 0.474 126 Y N -2.530 117.372 120.300 -0.662 0.000 2.638 126 Y HA 0.644 5.195 4.550 0.002 0.000 0.335 126 Y C -0.871 174.734 175.900 -0.492 0.000 1.155 126 Y CA -0.740 57.002 58.100 -0.596 0.000 1.046 126 Y CB 0.747 38.951 38.460 -0.426 0.000 1.303 126 Y HN 0.102 nan 8.280 nan 0.000 0.460 127 T N -1.594 112.752 114.554 -0.347 0.000 3.295 127 T HA 0.279 4.629 4.350 0.001 0.000 0.331 127 T C -0.378 174.202 174.700 -0.199 0.000 1.142 127 T CA -0.736 61.135 62.100 -0.382 0.000 1.078 127 T CB 0.314 69.008 68.868 -0.290 0.000 1.150 127 T HN 0.841 nan 8.240 nan 0.000 0.465 128 Y N 2.038 122.372 120.300 0.058 0.000 2.139 128 Y HA -0.144 4.407 4.550 0.001 0.000 0.282 128 Y C 3.000 178.948 175.900 0.079 0.000 1.179 128 Y CA 1.199 59.356 58.100 0.095 0.000 1.161 128 Y CB -0.456 38.074 38.460 0.117 0.000 0.970 128 Y HN 0.876 nan 8.280 nan 0.000 0.511 129 A N 0.254 123.178 122.820 0.173 0.000 1.933 129 A HA 0.042 4.363 4.320 0.001 0.000 0.218 129 A C 1.580 179.195 177.584 0.052 0.000 1.175 129 A CA 1.428 53.535 52.037 0.117 0.000 0.628 129 A CB -0.718 18.317 19.000 0.058 0.000 0.814 129 A HN 0.306 nan 8.150 nan 0.000 0.444 130 A N -0.170 122.628 122.820 -0.038 0.000 2.923 130 A HA 0.658 4.979 4.320 0.001 0.000 0.343 130 A C 0.024 177.465 177.584 -0.237 0.000 1.199 130 A CA -0.492 51.480 52.037 -0.107 0.000 0.878 130 A CB -0.280 18.636 19.000 -0.139 0.000 1.104 130 A HN 0.398 nan 8.150 nan 0.000 0.483 131 M N 0.795 120.274 119.600 -0.203 0.000 2.342 131 M HA 0.482 4.963 4.480 0.001 0.000 0.332 131 M C 0.315 176.386 176.300 -0.381 0.000 1.166 131 M CA -0.116 54.882 55.300 -0.503 0.000 1.086 131 M CB 0.356 32.813 32.600 -0.238 0.000 1.541 131 M HN 0.670 nan 8.290 nan 0.000 0.462 132 Y N 0.131 120.029 120.300 -0.671 0.000 2.877 132 Y HA -0.418 4.133 4.550 0.001 0.000 0.467 132 Y C 1.216 176.775 175.900 -0.569 0.000 1.184 132 Y CA 1.939 59.664 58.100 -0.625 0.000 2.567 132 Y CB -1.486 36.735 38.460 -0.400 0.000 1.217 132 Y HN 0.886 nan 8.280 nan 0.000 0.629 133 D N 0.826 121.108 120.400 -0.197 0.000 2.387 133 D HA 0.049 4.690 4.640 0.001 0.000 0.257 133 D C 0.556 176.825 176.300 -0.051 0.000 1.198 133 D CA 1.400 55.359 54.000 -0.068 0.000 0.945 133 D CB -0.282 40.600 40.800 0.136 0.000 0.907 133 D HN 0.524 nan 8.370 nan 0.000 0.518 134 K N -0.758 119.566 120.400 -0.127 0.000 2.586 134 K HA 0.221 4.542 4.320 0.001 0.000 0.198 134 K C 0.741 177.220 176.600 -0.201 0.000 1.170 134 K CA -0.307 55.912 56.287 -0.112 0.000 1.069 134 K CB 1.466 33.928 32.500 -0.063 0.000 0.944 134 K HN 0.188 nan 8.250 nan 0.000 0.572 135 G N 1.466 110.080 108.800 -0.310 0.000 2.599 135 G HA2 0.109 4.070 3.960 0.001 0.000 0.264 135 G HA3 0.109 4.070 3.960 0.001 0.000 0.264 135 G C -1.935 172.718 174.900 -0.412 0.000 1.200 135 G CA -1.060 43.781 45.100 -0.432 0.000 0.896 135 G HN -0.197 nan 8.290 nan 0.000 0.536 136 P HA -0.127 nan 4.420 nan 0.000 0.217 136 P C 0.716 177.827 177.300 -0.316 0.000 1.151 136 P CA 1.210 63.996 63.100 -0.523 0.000 0.849 136 P CB 0.040 31.231 31.700 -0.848 0.000 0.787 137 F N -1.007 118.653 119.950 -0.483 0.000 2.730 137 F HA 0.236 4.764 4.527 0.001 0.000 0.295 137 F C 1.667 177.247 175.800 -0.367 0.000 1.143 137 F CA -0.783 56.878 58.000 -0.565 0.000 1.367 137 F CB -1.243 37.074 39.000 -1.138 0.000 0.970 137 F HN -0.036 nan 8.300 nan 0.000 0.514 138 R N -1.338 119.118 120.500 -0.074 0.000 2.328 138 R HA 0.011 4.352 4.340 0.001 0.000 0.207 138 R C 0.798 177.139 176.300 0.069 0.000 1.056 138 R CA 1.114 57.213 56.100 -0.001 0.000 1.016 138 R CB -0.631 29.653 30.300 -0.028 0.000 0.872 138 R HN 0.031 nan 8.270 nan 0.000 0.471 139 S N -0.262 115.484 115.700 0.076 0.000 2.557 139 S HA 0.174 4.644 4.470 0.001 0.000 0.223 139 S C -0.283 174.457 174.600 0.233 0.000 0.969 139 S CA -0.233 58.052 58.200 0.141 0.000 0.927 139 S CB 0.268 63.538 63.200 0.117 0.000 0.806 139 S HN 0.295 nan 8.310 nan 0.000 0.489 140 K N 1.076 121.602 120.400 0.210 0.000 2.306 140 K HA 0.587 4.908 4.320 0.001 0.000 0.236 140 K C -0.886 175.986 176.600 0.454 0.000 1.013 140 K CA -0.838 55.662 56.287 0.355 0.000 0.857 140 K CB 1.405 34.032 32.500 0.211 0.000 1.214 140 K HN -0.104 nan 8.250 nan 0.000 0.449 141 K N 0.609 121.322 120.400 0.521 0.000 2.507 141 K HA 0.518 4.839 4.320 0.001 0.000 0.251 141 K C -1.430 175.355 176.600 0.308 0.000 0.943 141 K CA -0.636 55.862 56.287 0.352 0.000 0.794 141 K CB 2.193 34.698 32.500 0.009 0.000 1.188 141 K HN 0.666 nan 8.250 nan 0.000 0.428 142 A N 2.103 124.987 122.820 0.107 0.000 2.311 142 A HA 0.837 5.158 4.320 0.001 0.000 0.334 142 A C -0.812 176.820 177.584 0.081 0.000 1.139 142 A CA -0.658 51.318 52.037 -0.102 0.000 0.830 142 A CB 1.061 19.677 19.000 -0.639 0.000 1.234 142 A HN 0.382 nan 8.150 nan 0.000 0.483 143 V N 1.566 121.586 119.914 0.177 0.000 2.733 143 V HA 0.367 4.488 4.120 0.001 0.000 0.306 143 V C -0.655 175.590 176.094 0.252 0.000 1.084 143 V CA -0.350 62.064 62.300 0.189 0.000 0.905 143 V CB 1.603 33.552 31.823 0.209 0.000 1.010 143 V HN 0.785 nan 8.190 nan 0.000 0.424 144 L N 2.635 123.947 121.223 0.148 0.000 2.289 144 L HA 0.637 4.978 4.340 0.001 0.000 0.285 144 L C 0.261 177.054 176.870 -0.129 0.000 1.049 144 L CA -0.114 54.785 54.840 0.098 0.000 0.804 144 L CB 1.806 43.909 42.059 0.073 0.000 1.195 144 L HN 0.701 nan 8.230 nan 0.000 0.428 145 S N 4.672 120.204 115.700 -0.280 0.000 2.653 145 S HA 0.595 5.065 4.470 0.001 0.000 0.272 145 S C -0.512 173.679 174.600 -0.681 0.000 1.221 145 S CA -0.538 57.357 58.200 -0.508 0.000 1.149 145 S CB -0.019 62.865 63.200 -0.527 0.000 1.029 145 S HN 0.410 nan 8.310 nan 0.000 0.481 146 I N 3.434 123.578 120.570 -0.710 0.000 2.525 146 I HA 0.544 4.715 4.170 0.001 0.000 0.301 146 I C 0.337 176.155 176.117 -0.499 0.000 0.992 146 I CA -0.814 60.019 61.300 -0.780 0.000 1.162 146 I CB 2.190 39.753 38.000 -0.729 0.000 1.332 146 I HN 0.516 nan 8.210 nan 0.000 0.458 147 T N 0.697 115.038 114.554 -0.356 0.000 2.861 147 T HA 0.683 5.034 4.350 0.001 0.000 0.287 147 T C -0.372 174.222 174.700 -0.177 0.000 1.003 147 T CA -0.613 61.353 62.100 -0.223 0.000 0.977 147 T CB 1.787 70.617 68.868 -0.065 0.000 0.996 147 T HN 0.808 nan 8.240 nan 0.000 0.448 148 T N -0.491 113.970 114.554 -0.155 0.000 2.930 148 T HA 0.690 5.041 4.350 0.001 0.000 0.290 148 T C 1.273 175.973 174.700 -0.000 0.000 1.052 148 T CA -0.305 61.758 62.100 -0.060 0.000 1.017 148 T CB 1.491 70.367 68.868 0.012 0.000 1.137 148 T HN 0.800 nan 8.240 nan 0.000 0.511 149 G N -0.147 108.662 108.800 0.015 0.000 2.539 149 G HA2 0.411 4.372 3.960 0.001 0.000 0.215 149 G HA3 0.411 4.372 3.960 0.001 0.000 0.215 149 G C 0.742 175.685 174.900 0.071 0.000 1.141 149 G CA -0.006 45.087 45.100 -0.012 0.000 0.806 149 G HN 1.098 nan 8.290 nan 0.000 0.533 150 G N 0.753 109.651 108.800 0.164 0.000 2.444 150 G HA2 0.419 4.380 3.960 0.001 0.000 0.268 150 G HA3 0.419 4.380 3.960 0.001 0.000 0.268 150 G C 0.510 175.530 174.900 0.200 0.000 1.203 150 G CA 0.445 45.636 45.100 0.151 0.000 0.835 150 G HN 0.507 nan 8.290 nan 0.000 0.543 151 S N 0.822 116.554 115.700 0.053 0.000 2.576 151 S HA 0.281 4.752 4.470 0.001 0.000 0.272 151 S C 1.738 176.270 174.600 -0.113 0.000 1.352 151 S CA 0.109 58.318 58.200 0.016 0.000 1.021 151 S CB 1.348 64.508 63.200 -0.067 0.000 0.887 151 S HN 0.975 nan 8.310 nan 0.000 0.542 152 G N 0.769 109.378 108.800 -0.319 0.000 2.443 152 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 152 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 152 G C 1.609 176.225 174.900 -0.473 0.000 1.131 152 G CA 0.755 45.298 45.100 -0.927 0.000 0.775 152 G HN 1.012 nan 8.290 nan 0.000 0.547 153 S N 0.539 116.068 115.700 -0.286 0.000 2.402 153 S HA -0.064 4.407 4.470 0.001 0.000 0.229 153 S C 2.319 176.788 174.600 -0.218 0.000 1.021 153 S CA 1.264 59.341 58.200 -0.205 0.000 0.974 153 S CB -0.371 62.735 63.200 -0.157 0.000 0.800 153 S HN 0.349 nan 8.310 nan 0.000 0.484 154 M N -0.227 119.182 119.600 -0.320 0.000 2.358 154 M HA 0.004 4.485 4.480 0.001 0.000 0.264 154 M C 0.569 176.627 176.300 -0.404 0.000 1.064 154 M CA 1.253 56.273 55.300 -0.467 0.000 1.093 154 M CB -0.415 31.751 32.600 -0.724 0.000 1.401 154 M HN 0.354 nan 8.290 nan 0.000 0.440 155 Y N -0.411 119.860 120.300 -0.049 0.000 2.681 155 Y HA 0.244 4.795 4.550 0.002 0.000 0.267 155 Y C 1.030 176.924 175.900 -0.010 0.000 1.166 155 Y CA -1.022 57.100 58.100 0.037 0.000 1.209 155 Y CB -0.222 38.295 38.460 0.095 0.000 1.161 155 Y HN 0.032 nan 8.280 nan 0.000 0.534 156 S N -1.240 114.486 115.700 0.045 0.000 2.651 156 S HA 0.341 4.812 4.470 0.001 0.000 0.291 156 S C 1.147 175.766 174.600 0.030 0.000 1.141 156 S CA -0.723 57.487 58.200 0.017 0.000 1.027 156 S CB 1.194 64.368 63.200 -0.044 0.000 1.043 156 S HN 0.334 nan 8.310 nan 0.000 0.530 157 L N 0.238 121.479 121.223 0.030 0.000 2.085 157 L HA -0.271 4.070 4.340 0.001 0.000 0.218 157 L C 2.345 179.226 176.870 0.017 0.000 1.080 157 L CA 1.675 56.533 54.840 0.029 0.000 0.776 157 L CB -0.755 41.317 42.059 0.020 0.000 0.891 157 L HN 0.691 nan 8.230 nan 0.000 0.437 158 Q N -0.247 119.552 119.800 -0.002 0.000 2.425 158 Q HA 0.143 4.484 4.340 0.001 0.000 0.204 158 Q C 0.999 176.982 176.000 -0.028 0.000 0.933 158 Q CA 0.386 56.181 55.803 -0.014 0.000 0.939 158 Q CB -0.050 28.673 28.738 -0.025 0.000 1.044 158 Q HN 0.448 nan 8.270 nan 0.000 0.513 159 G N 0.210 108.990 108.800 -0.032 0.000 2.544 159 G HA2 0.076 4.036 3.960 0.001 0.000 0.242 159 G HA3 0.076 4.036 3.960 0.001 0.000 0.242 159 G C 0.443 175.314 174.900 -0.048 0.000 1.247 159 G CA -0.504 44.552 45.100 -0.073 0.000 0.840 159 G HN 0.394 nan 8.290 nan 0.000 0.578 160 I N 0.124 120.623 120.570 -0.118 0.000 2.916 160 I HA -0.068 4.103 4.170 0.001 0.000 0.267 160 I C 1.746 177.904 176.117 0.068 0.000 1.263 160 I CA 0.851 62.113 61.300 -0.065 0.000 1.471 160 I CB 0.021 37.944 38.000 -0.128 0.000 1.089 160 I HN 0.705 nan 8.210 nan 0.000 0.468 161 H N 0.183 119.272 119.070 0.031 0.000 2.595 161 H HA 0.274 4.830 4.556 0.001 0.000 0.265 161 H C 1.038 176.528 175.328 0.270 0.000 0.953 161 H CA 0.108 56.275 56.048 0.198 0.000 1.197 161 H CB 0.419 30.246 29.762 0.109 0.000 1.438 161 H HN 0.459 nan 8.280 nan 0.000 0.531 162 G N 1.356 110.325 108.800 0.282 0.000 2.661 162 G HA2 -0.250 3.711 3.960 0.001 0.000 0.685 162 G HA3 -0.250 3.711 3.960 0.001 0.000 0.685 162 G C -1.123 173.924 174.900 0.244 0.000 1.298 162 G CA -0.456 44.777 45.100 0.223 0.000 0.855 162 G HN 0.334 nan 8.290 nan 0.000 0.560 163 D N -0.004 120.497 120.400 0.169 0.000 2.412 163 D HA 0.285 4.926 4.640 0.001 0.000 0.257 163 D C 1.713 178.124 176.300 0.185 0.000 1.217 163 D CA 0.348 54.440 54.000 0.152 0.000 0.897 163 D CB 0.817 41.673 40.800 0.093 0.000 1.132 163 D HN 0.617 nan 8.370 nan 0.000 0.493 164 M N 4.376 124.095 119.600 0.199 0.000 2.195 164 M HA -0.199 4.282 4.480 0.001 0.000 0.260 164 M C 1.214 177.588 176.300 0.123 0.000 1.066 164 M CA 1.533 56.919 55.300 0.142 0.000 1.089 164 M CB -0.373 32.310 32.600 0.139 0.000 1.377 164 M HN 0.426 nan 8.290 nan 0.000 0.411 165 N N -0.266 118.509 118.700 0.124 0.000 2.094 165 N HA -0.152 4.589 4.740 0.001 0.000 0.191 165 N C 1.663 177.278 175.510 0.175 0.000 1.023 165 N CA 2.010 55.137 53.050 0.129 0.000 0.857 165 N CB -0.405 38.135 38.487 0.089 0.000 1.013 165 N HN 0.356 nan 8.380 nan 0.000 0.426 166 V N 1.548 121.554 119.914 0.153 0.000 2.626 166 V HA -0.134 3.987 4.120 0.001 0.000 0.252 166 V C 2.222 178.455 176.094 0.232 0.000 1.067 166 V CA 1.012 63.415 62.300 0.172 0.000 1.081 166 V CB -0.265 31.631 31.823 0.121 0.000 0.686 166 V HN 0.237 nan 8.190 nan 0.000 0.468 167 I N -0.689 120.004 120.570 0.206 0.000 2.406 167 I HA -0.155 4.016 4.170 0.001 0.000 0.249 167 I C 2.147 178.368 176.117 0.174 0.000 1.122 167 I CA 1.288 62.707 61.300 0.198 0.000 1.431 167 I CB -0.071 38.022 38.000 0.155 0.000 1.087 167 I HN 0.246 nan 8.210 nan 0.000 0.424 168 L N -0.465 120.860 121.223 0.169 0.000 2.217 168 L HA -0.192 4.149 4.340 0.001 0.000 0.211 168 L C 2.403 179.400 176.870 0.212 0.000 1.107 168 L CA 0.882 55.816 54.840 0.156 0.000 0.783 168 L CB -0.581 41.559 42.059 0.135 0.000 0.919 168 L HN 0.519 nan 8.230 nan 0.000 0.442 169 W N 3.052 124.407 121.300 0.092 0.000 2.301 169 W HA -0.219 4.441 4.660 0.001 0.000 0.325 169 W C -0.738 175.832 176.519 0.084 0.000 1.250 169 W CA 1.839 59.252 57.345 0.115 0.000 1.261 169 W CB -1.503 28.019 29.460 0.103 0.000 1.157 169 W HN 0.100 nan 8.180 nan 0.000 0.473 170 P HA -0.184 nan 4.420 nan 0.000 0.220 170 P C 1.371 178.521 177.300 -0.249 0.000 1.144 170 P CA 2.138 65.122 63.100 -0.193 0.000 0.800 170 P CB -0.288 31.407 31.700 -0.009 0.000 0.772 171 I N -1.865 118.598 120.570 -0.179 0.000 2.729 171 I HA -0.071 4.100 4.170 0.001 0.000 0.256 171 I C 2.363 178.338 176.117 -0.236 0.000 1.115 171 I CA 0.661 61.829 61.300 -0.221 0.000 1.446 171 I CB -0.538 37.386 38.000 -0.125 0.000 1.176 171 I HN -0.161 nan 8.210 nan 0.000 0.446 172 Q N 0.219 119.948 119.800 -0.119 0.000 2.083 172 Q HA -0.147 4.194 4.340 0.001 0.000 0.198 172 Q C 2.350 178.280 176.000 -0.117 0.000 0.969 172 Q CA 1.883 57.675 55.803 -0.019 0.000 0.838 172 Q CB -0.088 28.755 28.738 0.174 0.000 0.900 172 Q HN 0.387 nan 8.270 nan 0.000 0.436 173 S N -0.206 115.283 115.700 -0.350 0.000 2.371 173 S HA -0.006 4.465 4.470 0.001 0.000 0.219 173 S C 1.990 176.331 174.600 -0.433 0.000 1.040 173 S CA 0.906 58.673 58.200 -0.721 0.000 0.958 173 S CB -0.368 61.971 63.200 -1.436 0.000 0.860 173 S HN 0.452 nan 8.310 nan 0.000 0.487 174 G N 0.802 109.292 108.800 -0.518 0.000 2.448 174 G HA2 0.017 3.978 3.960 0.001 0.000 0.219 174 G HA3 0.017 3.978 3.960 0.001 0.000 0.219 174 G C 1.268 175.969 174.900 -0.333 0.000 1.127 174 G CA 0.929 45.805 45.100 -0.373 0.000 0.766 174 G HN 0.574 nan 8.290 nan 0.000 0.552 175 I N -1.228 119.155 120.570 -0.312 0.000 3.673 175 I HA 0.220 4.391 4.170 0.001 0.000 0.281 175 I C 2.326 178.412 176.117 -0.050 0.000 1.182 175 I CA -0.001 61.115 61.300 -0.307 0.000 1.391 175 I CB 0.062 37.648 38.000 -0.689 0.000 1.383 175 I HN 0.011 nan 8.210 nan 0.000 0.456 176 L N 0.238 121.428 121.223 -0.055 0.000 2.068 176 L HA -0.143 4.198 4.340 0.001 0.000 0.204 176 L C 2.660 179.713 176.870 0.305 0.000 1.076 176 L CA 1.419 56.398 54.840 0.231 0.000 0.753 176 L CB -0.600 41.469 42.059 0.017 0.000 0.910 176 L HN 0.300 nan 8.230 nan 0.000 0.439 177 H N -0.577 118.456 119.070 -0.062 0.000 2.462 177 H HA -0.180 4.377 4.556 0.001 0.000 0.292 177 H C 1.819 177.052 175.328 -0.158 0.000 1.049 177 H CA 1.042 56.996 56.048 -0.157 0.000 1.334 177 H CB -0.014 29.313 29.762 -0.726 0.000 1.404 177 H HN 0.224 nan 8.280 nan 0.000 0.544 178 F N -0.112 119.536 119.950 -0.503 0.000 2.216 178 F HA -0.155 4.373 4.527 0.002 0.000 0.300 178 F C 1.845 177.243 175.800 -0.670 0.000 1.085 178 F CA 1.156 58.546 58.000 -1.017 0.000 1.326 178 F CB -0.506 37.977 39.000 -0.862 0.000 1.027 178 F HN 0.187 nan 8.300 nan 0.000 0.497 179 C N 0.585 119.645 119.300 -0.399 0.000 2.626 179 C HA 0.461 4.922 4.460 0.001 0.000 0.266 179 C C 2.007 176.657 174.990 -0.566 0.000 1.317 179 C CA 0.673 59.369 59.018 -0.538 0.000 1.716 179 C CB -1.051 26.424 27.740 -0.441 0.000 1.819 179 C HN 0.890 nan 8.230 nan 0.000 0.578 180 G N -0.087 108.470 108.800 -0.405 0.000 2.339 180 G HA2 -0.210 3.751 3.960 0.001 0.000 0.209 180 G HA3 -0.210 3.751 3.960 0.001 0.000 0.209 180 G C 0.108 175.007 174.900 -0.001 0.000 1.015 180 G CA -0.490 44.447 45.100 -0.272 0.000 0.635 180 G HN 0.279 nan 8.290 nan 0.000 0.499 181 F N 2.735 122.749 119.950 0.107 0.000 2.623 181 F HA 0.254 4.782 4.527 0.002 0.000 0.381 181 F C 1.400 177.372 175.800 0.286 0.000 1.081 181 F CA 0.902 59.039 58.000 0.227 0.000 1.293 181 F CB 0.412 39.581 39.000 0.281 0.000 1.006 181 F HN 0.239 nan 8.300 nan 0.000 0.578 182 Q N 2.690 122.792 119.800 0.503 0.000 2.331 182 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 182 Q C -0.888 175.310 176.000 0.330 0.000 0.957 182 Q CA -0.741 55.288 55.803 0.377 0.000 0.923 182 Q CB 1.715 30.582 28.738 0.216 0.000 1.212 182 Q HN 0.324 nan 8.270 nan 0.000 0.443 183 V N 5.152 125.279 119.914 0.356 0.000 2.408 183 V HA 0.195 4.316 4.120 0.001 0.000 0.267 183 V C 0.309 176.504 176.094 0.168 0.000 1.047 183 V CA -0.284 62.180 62.300 0.272 0.000 0.937 183 V CB 0.341 32.393 31.823 0.381 0.000 0.999 183 V HN 0.645 nan 8.190 nan 0.000 0.472 184 L N 3.797 125.092 121.223 0.120 0.000 2.456 184 L HA 0.392 4.733 4.340 0.001 0.000 0.257 184 L C 0.797 177.713 176.870 0.077 0.000 1.162 184 L CA -0.604 54.285 54.840 0.081 0.000 0.808 184 L CB 0.522 42.628 42.059 0.078 0.000 1.136 184 L HN 0.590 nan 8.230 nan 0.000 0.466 185 E N 2.712 122.948 120.200 0.059 0.000 2.465 185 E HA 0.047 4.398 4.350 0.001 0.000 0.260 185 E C -2.182 174.447 176.600 0.048 0.000 0.980 185 E CA -1.420 55.008 56.400 0.046 0.000 0.927 185 E CB -0.011 29.713 29.700 0.040 0.000 0.934 185 E HN 0.286 nan 8.360 nan 0.000 0.459 186 P HA -0.008 nan 4.420 nan 0.000 0.275 186 P C -0.851 176.382 177.300 -0.111 0.000 1.227 186 P CA -0.354 62.722 63.100 -0.040 0.000 0.781 186 P CB 0.845 32.514 31.700 -0.053 0.000 0.906 187 Q N 2.544 122.205 119.800 -0.231 0.000 2.344 187 Q HA 0.260 4.601 4.340 0.001 0.000 0.253 187 Q C -0.807 174.960 176.000 -0.388 0.000 1.050 187 Q CA 0.218 55.808 55.803 -0.355 0.000 0.912 187 Q CB -0.571 27.681 28.738 -0.809 0.000 1.258 187 Q HN 0.403 nan 8.270 nan 0.000 0.443 188 L N 4.189 125.230 121.223 -0.302 0.000 2.272 188 L HA 0.358 4.699 4.340 0.001 0.000 0.284 188 L C 0.056 176.655 176.870 -0.452 0.000 1.045 188 L CA -0.585 53.991 54.840 -0.441 0.000 0.842 188 L CB 0.756 42.569 42.059 -0.410 0.000 1.224 188 L HN 0.614 nan 8.230 nan 0.000 0.430 189 T N -0.716 113.571 114.554 -0.444 0.000 3.016 189 T HA 0.391 4.742 4.350 0.001 0.000 0.335 189 T C -0.081 174.449 174.700 -0.284 0.000 1.176 189 T CA -0.537 61.399 62.100 -0.273 0.000 0.987 189 T CB -0.233 68.539 68.868 -0.159 0.000 1.073 189 T HN 0.141 nan 8.240 nan 0.000 0.547 190 Y N 2.263 122.529 120.300 -0.056 0.000 2.385 190 Y HA 0.277 4.828 4.550 0.001 0.000 0.346 190 Y C 1.603 177.486 175.900 -0.030 0.000 1.270 190 Y CA 0.209 58.301 58.100 -0.013 0.000 1.472 190 Y CB 0.406 38.892 38.460 0.042 0.000 1.354 190 Y HN 0.944 nan 8.280 nan 0.000 0.611 191 S N 0.172 115.985 115.700 0.189 0.000 3.243 191 S HA -0.272 4.199 4.470 0.001 0.000 0.333 191 S C 0.675 175.252 174.600 -0.038 0.000 0.913 191 S CA 0.520 58.776 58.200 0.094 0.000 1.310 191 S CB -1.640 61.685 63.200 0.208 0.000 0.894 191 S HN 0.692 nan 8.310 nan 0.000 0.498 192 I N 1.428 121.919 120.570 -0.132 0.000 2.756 192 I HA 0.161 4.332 4.170 0.001 0.000 0.262 192 I C 2.047 178.000 176.117 -0.272 0.000 1.225 192 I CA 1.403 62.544 61.300 -0.265 0.000 1.472 192 I CB -0.728 37.071 38.000 -0.335 0.000 1.094 192 I HN 0.663 nan 8.210 nan 0.000 0.454 193 G N -1.264 107.364 108.800 -0.288 0.000 2.848 193 G HA2 -0.108 3.853 3.960 0.001 0.000 0.208 193 G HA3 -0.108 3.853 3.960 0.001 0.000 0.208 193 G C 1.203 175.833 174.900 -0.451 0.000 1.152 193 G CA 0.306 45.183 45.100 -0.372 0.000 0.789 193 G HN 0.491 nan 8.290 nan 0.000 0.531 194 H N -0.667 118.357 119.070 -0.077 0.000 3.255 194 H HA 0.122 4.678 4.556 0.001 0.000 0.256 194 H C 0.529 175.813 175.328 -0.073 0.000 1.049 194 H CA -0.006 56.005 56.048 -0.062 0.000 1.202 194 H CB 0.189 29.923 29.762 -0.047 0.000 1.497 194 H HN 0.055 nan 8.280 nan 0.000 0.503 195 T N 5.109 119.655 114.554 -0.015 0.000 2.908 195 T HA 0.082 4.433 4.350 0.001 0.000 0.301 195 T C -2.181 172.482 174.700 -0.062 0.000 1.019 195 T CA -0.643 61.421 62.100 -0.061 0.000 1.152 195 T CB 0.879 69.652 68.868 -0.159 0.000 0.966 195 T HN 0.087 nan 8.240 nan 0.000 0.540 196 P HA 0.193 nan 4.420 nan 0.000 0.269 196 P C 0.622 177.901 177.300 -0.034 0.000 1.209 196 P CA -0.282 62.803 63.100 -0.026 0.000 0.776 196 P CB 0.418 32.110 31.700 -0.013 0.000 0.876 197 A N 2.960 125.766 122.820 -0.023 0.000 1.915 197 A HA -0.282 4.038 4.320 0.001 0.000 0.220 197 A C 1.761 179.347 177.584 0.003 0.000 1.198 197 A CA 2.199 54.229 52.037 -0.012 0.000 0.647 197 A CB -1.271 17.729 19.000 -0.000 0.000 0.825 197 A HN 0.563 nan 8.150 nan 0.000 0.456 198 D N 0.007 120.410 120.400 0.005 0.000 2.092 198 D HA -0.116 4.525 4.640 0.001 0.000 0.193 198 D C 2.339 178.651 176.300 0.020 0.000 0.994 198 D CA 1.632 55.641 54.000 0.015 0.000 0.828 198 D CB -0.760 40.047 40.800 0.011 0.000 0.963 198 D HN 0.453 nan 8.370 nan 0.000 0.450 199 A N 1.870 124.693 122.820 0.005 0.000 1.881 199 A HA -0.319 4.001 4.320 0.001 0.000 0.219 199 A C 2.196 179.791 177.584 0.017 0.000 1.215 199 A CA 2.454 54.492 52.037 0.003 0.000 0.648 199 A CB -0.858 18.130 19.000 -0.021 0.000 0.832 199 A HN 0.226 nan 8.150 nan 0.000 0.455 200 R N -0.511 119.981 120.500 -0.014 0.000 2.113 200 R HA -0.176 4.165 4.340 0.001 0.000 0.244 200 R C 2.065 178.478 176.300 0.188 0.000 1.142 200 R CA 1.838 57.961 56.100 0.039 0.000 0.953 200 R CB -0.741 29.556 30.300 -0.005 0.000 0.860 200 R HN 0.623 nan 8.270 nan 0.000 0.438 201 I N 0.888 121.528 120.570 0.117 0.000 2.151 201 I HA -0.311 3.860 4.170 0.001 0.000 0.243 201 I C 2.361 178.537 176.117 0.099 0.000 1.080 201 I CA 1.339 62.701 61.300 0.104 0.000 1.339 201 I CB -0.364 37.675 38.000 0.064 0.000 1.039 201 I HN 0.237 nan 8.210 nan 0.000 0.409 202 Q N 0.332 120.181 119.800 0.081 0.000 2.172 202 Q HA -0.062 4.279 4.340 0.001 0.000 0.200 202 Q C 2.241 178.301 176.000 0.100 0.000 0.964 202 Q CA 1.358 57.206 55.803 0.074 0.000 0.855 202 Q CB -0.254 28.515 28.738 0.052 0.000 0.918 202 Q HN 0.591 nan 8.270 nan 0.000 0.444 203 I N 0.338 120.984 120.570 0.127 0.000 2.226 203 I HA -0.270 3.900 4.170 0.001 0.000 0.245 203 I C 2.217 178.452 176.117 0.196 0.000 1.100 203 I CA 0.863 62.259 61.300 0.160 0.000 1.374 203 I CB -0.316 37.807 38.000 0.204 0.000 1.057 203 I HN 0.122 nan 8.210 nan 0.000 0.413 204 L N 0.262 121.609 121.223 0.207 0.000 1.994 204 L HA -0.213 4.128 4.340 0.001 0.000 0.208 204 L C 2.738 179.696 176.870 0.146 0.000 1.071 204 L CA 1.293 56.221 54.840 0.146 0.000 0.745 204 L CB -0.667 41.443 42.059 0.085 0.000 0.892 204 L HN 0.226 nan 8.230 nan 0.000 0.431 205 E N 0.259 120.524 120.200 0.109 0.000 2.085 205 E HA -0.185 4.166 4.350 0.001 0.000 0.194 205 E C 2.169 178.827 176.600 0.096 0.000 0.994 205 E CA 1.403 57.850 56.400 0.079 0.000 0.801 205 E CB -0.633 29.104 29.700 0.062 0.000 0.743 205 E HN 0.541 nan 8.360 nan 0.000 0.453 206 G N 0.507 109.383 108.800 0.126 0.000 2.421 206 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 206 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 206 G C 1.481 176.511 174.900 0.216 0.000 1.171 206 G CA 0.682 45.865 45.100 0.139 0.000 0.775 206 G HN 0.383 nan 8.290 nan 0.000 0.543 207 W N 1.496 122.787 121.300 -0.015 0.000 2.333 207 W HA -0.156 4.505 4.660 0.002 0.000 0.316 207 W C 2.625 179.115 176.519 -0.049 0.000 1.215 207 W CA 1.372 58.692 57.345 -0.042 0.000 1.278 207 W CB 0.066 29.483 29.460 -0.072 0.000 1.154 207 W HN 0.181 nan 8.180 nan 0.000 0.486 208 K N 0.131 120.532 120.400 0.003 0.000 2.009 208 K HA -0.255 4.066 4.320 0.001 0.000 0.210 208 K C 2.116 178.647 176.600 -0.114 0.000 1.049 208 K CA 1.407 57.601 56.287 -0.155 0.000 0.929 208 K CB -0.623 31.833 32.500 -0.073 0.000 0.714 208 K HN -0.060 nan 8.250 nan 0.000 0.440 209 K N 1.615 122.002 120.400 -0.021 0.000 2.015 209 K HA -0.213 4.108 4.320 0.001 0.000 0.216 209 K C 2.183 178.775 176.600 -0.014 0.000 1.052 209 K CA 1.531 57.817 56.287 -0.002 0.000 0.937 209 K CB -0.319 32.201 32.500 0.034 0.000 0.719 209 K HN 0.115 nan 8.250 nan 0.000 0.446 210 R N 0.611 121.117 120.500 0.010 0.000 2.094 210 R HA -0.110 4.231 4.340 0.001 0.000 0.239 210 R C 2.505 178.753 176.300 -0.086 0.000 1.137 210 R CA 1.603 57.711 56.100 0.013 0.000 0.943 210 R CB -0.460 29.915 30.300 0.125 0.000 0.850 210 R HN 0.201 nan 8.270 nan 0.000 0.433 211 L N 0.994 122.051 121.223 -0.276 0.000 2.351 211 L HA -0.177 4.164 4.340 0.001 0.000 0.220 211 L C 1.922 178.691 176.870 -0.168 0.000 1.127 211 L CA 1.277 55.889 54.840 -0.379 0.000 0.786 211 L CB -0.377 41.280 42.059 -0.671 0.000 0.914 211 L HN 0.381 nan 8.230 nan 0.000 0.443 212 E N -0.030 120.126 120.200 -0.074 0.000 2.338 212 E HA -0.117 4.234 4.350 0.001 0.000 0.197 212 E C 0.726 177.386 176.600 0.101 0.000 1.007 212 E CA 0.674 57.088 56.400 0.024 0.000 0.849 212 E CB 0.051 29.761 29.700 0.017 0.000 0.774 212 E HN 0.611 nan 8.360 nan 0.000 0.506 213 N N -0.181 118.575 118.700 0.093 0.000 2.081 213 N HA 0.044 4.784 4.740 0.001 0.000 0.230 213 N C 1.159 176.771 175.510 0.169 0.000 1.351 213 N CA -0.012 53.127 53.050 0.149 0.000 0.840 213 N CB 0.510 39.060 38.487 0.105 0.000 1.189 213 N HN 0.017 nan 8.380 nan 0.000 0.503 214 I N 1.242 121.886 120.570 0.123 0.000 2.147 214 I HA -0.290 3.881 4.170 0.001 0.000 0.245 214 I C 2.114 178.343 176.117 0.186 0.000 1.059 214 I CA 1.731 63.095 61.300 0.107 0.000 1.320 214 I CB -0.067 37.942 38.000 0.015 0.000 1.021 214 I HN 0.387 nan 8.210 nan 0.000 0.415 215 W N 1.165 122.554 121.300 0.147 0.000 2.350 215 W HA -0.244 4.416 4.660 0.001 0.000 0.289 215 W C 1.777 178.378 176.519 0.137 0.000 1.215 215 W CA 1.893 59.353 57.345 0.192 0.000 1.236 215 W CB -0.298 29.343 29.460 0.302 0.000 1.130 215 W HN 0.289 nan 8.180 nan 0.000 0.541 216 D N 0.159 120.688 120.400 0.215 0.000 2.234 216 D HA -0.060 4.581 4.640 0.001 0.000 0.205 216 D C 0.430 176.747 176.300 0.027 0.000 0.962 216 D CA 0.686 54.756 54.000 0.115 0.000 0.855 216 D CB -0.328 40.556 40.800 0.140 0.000 0.951 216 D HN 0.254 nan 8.370 nan 0.000 0.500 217 E N 0.680 120.897 120.200 0.029 0.000 2.521 217 E HA -0.029 4.322 4.350 0.001 0.000 0.270 217 E C 0.436 177.027 176.600 -0.016 0.000 1.082 217 E CA 0.526 56.935 56.400 0.015 0.000 0.997 217 E CB 0.456 30.174 29.700 0.029 0.000 0.990 217 E HN -0.079 nan 8.360 nan 0.000 0.458 218 T N 3.044 117.600 114.554 0.003 0.000 2.767 218 T HA 0.269 4.620 4.350 0.001 0.000 0.288 218 T C -2.251 172.455 174.700 0.010 0.000 0.963 218 T CA -2.129 59.974 62.100 0.004 0.000 1.019 218 T CB 0.836 69.713 68.868 0.015 0.000 0.923 218 T HN 0.194 nan 8.240 nan 0.000 0.468 219 P HA 0.159 nan 4.420 nan 0.000 0.270 219 P C 0.230 177.540 177.300 0.017 0.000 1.223 219 P CA -0.477 62.641 63.100 0.031 0.000 0.785 219 P CB 0.755 32.490 31.700 0.059 0.000 0.923 220 L N 0.822 122.030 121.223 -0.024 0.000 2.473 220 L HA 0.034 4.375 4.340 0.001 0.000 0.265 220 L C 0.809 177.547 176.870 -0.221 0.000 1.243 220 L CA -0.137 54.617 54.840 -0.143 0.000 0.822 220 L CB -0.317 41.585 42.059 -0.261 0.000 1.101 220 L HN 0.396 nan 8.230 nan 0.000 0.507 221 Y N 1.158 121.227 120.300 -0.385 0.000 2.367 221 Y HA 0.434 4.985 4.550 0.001 0.000 0.342 221 Y C -0.835 174.798 175.900 -0.445 0.000 0.979 221 Y CA -0.618 57.304 58.100 -0.298 0.000 1.161 221 Y CB 0.406 38.783 38.460 -0.138 0.000 1.155 221 Y HN 0.138 nan 8.280 nan 0.000 0.503 222 F N 3.471 122.952 119.950 -0.782 0.000 2.561 222 F HA 0.707 5.235 4.527 0.001 0.000 0.321 222 F C 0.118 175.458 175.800 -0.767 0.000 1.065 222 F CA -1.254 56.401 58.000 -0.575 0.000 0.934 222 F CB 1.466 40.145 39.000 -0.535 0.000 1.215 222 F HN 0.608 nan 8.300 nan 0.000 0.471 223 A N 3.555 126.348 122.820 -0.044 0.000 2.451 223 A HA 0.510 4.831 4.320 0.001 0.000 0.266 223 A C -2.446 175.255 177.584 0.195 0.000 1.119 223 A CA -1.201 50.877 52.037 0.067 0.000 0.786 223 A CB -0.715 18.436 19.000 0.252 0.000 1.061 223 A HN 0.426 nan 8.150 nan 0.000 0.503 224 P HA 0.064 nan 4.420 nan 0.000 0.269 224 P C 1.076 178.544 177.300 0.279 0.000 1.215 224 P CA 0.244 63.472 63.100 0.213 0.000 0.780 224 P CB 0.775 32.582 31.700 0.178 0.000 0.898 225 S N 0.136 115.975 115.700 0.231 0.000 2.402 225 S HA -0.157 4.314 4.470 0.001 0.000 0.229 225 S C 1.641 176.409 174.600 0.279 0.000 1.021 225 S CA 1.412 59.769 58.200 0.262 0.000 0.974 225 S CB -1.538 61.760 63.200 0.162 0.000 0.800 225 S HN 0.493 nan 8.310 nan 0.000 0.484 226 S N 2.285 118.090 115.700 0.176 0.000 2.488 226 S HA 0.022 4.492 4.470 0.001 0.000 0.246 226 S C 1.513 176.157 174.600 0.073 0.000 0.992 226 S CA 1.065 59.332 58.200 0.112 0.000 0.963 226 S CB -0.802 62.448 63.200 0.084 0.000 0.754 226 S HN 0.551 nan 8.310 nan 0.000 0.519 227 L N -1.057 120.209 121.223 0.072 0.000 2.416 227 L HA 0.331 4.672 4.340 0.001 0.000 0.216 227 L C -0.049 176.627 176.870 -0.324 0.000 1.098 227 L CA 0.179 54.916 54.840 -0.171 0.000 0.840 227 L CB -0.048 41.800 42.059 -0.352 0.000 0.981 227 L HN 0.239 nan 8.230 nan 0.000 0.462 228 F N -0.788 119.153 119.950 -0.015 0.000 2.470 228 F HA 0.270 4.798 4.527 0.001 0.000 0.329 228 F C 0.398 176.181 175.800 -0.028 0.000 1.072 228 F CA -1.182 56.811 58.000 -0.012 0.000 0.989 228 F CB 0.668 39.686 39.000 0.030 0.000 1.193 228 F HN -0.208 nan 8.300 nan 0.000 0.481 229 D N 3.203 123.673 120.400 0.116 0.000 2.441 229 D HA 0.203 4.844 4.640 0.001 0.000 0.221 229 D C -0.155 176.053 176.300 -0.152 0.000 1.156 229 D CA 0.068 54.057 54.000 -0.019 0.000 0.896 229 D CB 0.693 41.462 40.800 -0.052 0.000 1.028 229 D HN 0.363 nan 8.370 nan 0.000 0.509 230 L N 3.780 124.903 121.223 -0.167 0.000 2.384 230 L HA 0.137 4.478 4.340 0.001 0.000 0.258 230 L C -0.082 176.328 176.870 -0.768 0.000 1.266 230 L CA -0.370 54.209 54.840 -0.434 0.000 1.162 230 L CB -1.046 41.015 42.059 0.003 0.000 1.375 230 L HN 0.257 nan 8.230 nan 0.000 0.420 231 N N -0.396 117.537 118.700 -1.278 0.000 2.516 231 N HA 0.072 4.813 4.740 0.001 0.000 0.268 231 N C 0.148 175.363 175.510 -0.491 0.000 1.096 231 N CA -0.863 51.771 53.050 -0.693 0.000 0.954 231 N CB 0.453 38.804 38.487 -0.226 0.000 1.676 231 N HN 0.017 nan 8.380 nan 0.000 0.490 232 F N 1.365 121.336 119.950 0.035 0.000 2.141 232 F HA -0.321 4.207 4.527 0.001 0.000 0.300 232 F C 2.303 178.166 175.800 0.104 0.000 1.079 232 F CA 2.248 60.425 58.000 0.296 0.000 1.264 232 F CB -0.053 39.080 39.000 0.223 0.000 1.011 232 F HN 0.792 nan 8.300 nan 0.000 0.487 233 Q N 0.850 120.672 119.800 0.038 0.000 1.956 233 Q HA -0.211 4.130 4.340 0.001 0.000 0.208 233 Q C 2.252 178.151 176.000 -0.168 0.000 0.998 233 Q CA 2.661 58.426 55.803 -0.063 0.000 0.855 233 Q CB -1.068 27.677 28.738 0.012 0.000 0.928 233 Q HN 0.446 nan 8.270 nan 0.000 0.418 234 A N -1.169 121.567 122.820 -0.140 0.000 2.172 234 A HA 0.251 4.572 4.320 0.001 0.000 0.216 234 A C 1.415 178.943 177.584 -0.092 0.000 1.154 234 A CA 1.176 53.145 52.037 -0.114 0.000 0.701 234 A CB -0.844 18.094 19.000 -0.103 0.000 0.789 234 A HN 0.886 nan 8.150 nan 0.000 0.465 235 G N -2.170 106.570 108.800 -0.099 0.000 2.149 235 G HA2 -0.193 3.768 3.960 0.001 0.000 0.235 235 G HA3 -0.193 3.768 3.960 0.001 0.000 0.235 235 G C 0.259 175.326 174.900 0.278 0.000 1.018 235 G CA -0.170 44.961 45.100 0.051 0.000 0.728 235 G HN 0.862 nan 8.290 nan 0.000 0.508 236 F N -2.207 117.764 119.950 0.036 0.000 3.019 236 F HA -0.221 4.307 4.527 0.002 0.000 0.259 236 F C 1.292 177.198 175.800 0.177 0.000 0.976 236 F CA 1.139 59.199 58.000 0.100 0.000 0.876 236 F CB -1.621 37.424 39.000 0.076 0.000 0.784 236 F HN 0.440 nan 8.300 nan 0.000 0.786 237 L N -0.437 120.937 121.223 0.250 0.000 2.387 237 L HA 0.433 4.774 4.340 0.001 0.000 0.266 237 L C 0.869 177.884 176.870 0.240 0.000 1.059 237 L CA -1.087 53.911 54.840 0.262 0.000 0.801 237 L CB 1.050 43.181 42.059 0.121 0.000 1.223 237 L HN 0.133 nan 8.230 nan 0.000 0.456 238 M N 1.498 121.161 119.600 0.105 0.000 2.248 238 M HA 0.050 4.531 4.480 0.001 0.000 0.345 238 M C 0.034 176.235 176.300 -0.165 0.000 1.243 238 M CA 0.284 55.401 55.300 -0.304 0.000 1.090 238 M CB 0.317 32.680 32.600 -0.394 0.000 1.683 238 M HN 0.365 nan 8.290 nan 0.000 0.450 239 K N 2.553 122.837 120.400 -0.193 0.000 2.440 239 K HA -0.103 4.217 4.320 0.001 0.000 0.270 239 K C 0.704 177.246 176.600 -0.097 0.000 0.980 239 K CA -0.087 56.135 56.287 -0.109 0.000 0.953 239 K CB 0.463 32.904 32.500 -0.099 0.000 0.925 239 K HN 0.459 nan 8.250 nan 0.000 0.497 240 K N 2.441 122.803 120.400 -0.063 0.000 2.057 240 K HA -0.183 4.137 4.320 0.001 0.000 0.207 240 K C 1.203 177.771 176.600 -0.053 0.000 1.049 240 K CA 1.811 58.068 56.287 -0.051 0.000 0.931 240 K CB 0.016 32.495 32.500 -0.036 0.000 0.714 240 K HN 0.509 nan 8.250 nan 0.000 0.440 241 E N -0.203 119.965 120.200 -0.053 0.000 2.023 241 E HA -0.152 4.198 4.350 0.001 0.000 0.196 241 E C 2.027 178.591 176.600 -0.060 0.000 1.003 241 E CA 1.614 57.986 56.400 -0.047 0.000 0.809 241 E CB -0.669 29.007 29.700 -0.041 0.000 0.755 241 E HN 0.035 nan 8.360 nan 0.000 0.449 242 V N 1.293 121.157 119.914 -0.084 0.000 2.324 242 V HA -0.339 3.782 4.120 0.001 0.000 0.250 242 V C 2.375 178.407 176.094 -0.102 0.000 1.060 242 V CA 2.084 64.320 62.300 -0.106 0.000 1.042 242 V CB -0.636 31.082 31.823 -0.175 0.000 0.650 242 V HN 0.295 nan 8.190 nan 0.000 0.450 243 Q N -0.522 119.215 119.800 -0.105 0.000 2.061 243 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 243 Q C 2.101 178.069 176.000 -0.053 0.000 0.984 243 Q CA 1.960 57.714 55.803 -0.082 0.000 0.846 243 Q CB -0.270 28.426 28.738 -0.069 0.000 0.902 243 Q HN 0.674 nan 8.270 nan 0.000 0.421 244 D N 0.496 120.869 120.400 -0.045 0.000 2.097 244 D HA -0.145 4.495 4.640 0.001 0.000 0.197 244 D C 1.575 177.857 176.300 -0.030 0.000 0.984 244 D CA 0.939 54.919 54.000 -0.033 0.000 0.826 244 D CB -0.258 40.525 40.800 -0.029 0.000 0.973 244 D HN 0.117 nan 8.370 nan 0.000 0.460 245 E N 0.326 120.506 120.200 -0.033 0.000 2.510 245 E HA -0.156 4.194 4.350 0.001 0.000 0.202 245 E C 1.143 177.729 176.600 -0.024 0.000 1.072 245 E CA 0.654 57.038 56.400 -0.027 0.000 0.883 245 E CB 0.068 29.752 29.700 -0.027 0.000 0.818 245 E HN 0.086 nan 8.360 nan 0.000 0.548 246 E N -0.919 119.264 120.200 -0.029 0.000 2.489 246 E HA 0.085 4.436 4.350 0.001 0.000 0.204 246 E C 0.840 177.429 176.600 -0.018 0.000 1.006 246 E CA 0.112 56.499 56.400 -0.021 0.000 0.936 246 E CB 0.306 29.989 29.700 -0.029 0.000 1.002 246 E HN -0.026 nan 8.360 nan 0.000 0.488 247 K N 0.535 120.922 120.400 -0.022 0.000 2.574 247 K HA 0.050 4.371 4.320 0.001 0.000 0.193 247 K C 0.432 177.018 176.600 -0.024 0.000 1.035 247 K CA 0.398 56.672 56.287 -0.021 0.000 0.982 247 K CB 0.143 32.631 32.500 -0.020 0.000 0.795 247 K HN 0.111 nan 8.250 nan 0.000 0.491 248 N N 0.564 119.250 118.700 -0.022 0.000 2.205 248 N HA 0.000 4.741 4.740 0.001 0.000 0.201 248 N C -0.287 175.207 175.510 -0.027 0.000 1.128 248 N CA 0.130 53.165 53.050 -0.025 0.000 0.867 248 N CB 0.703 39.179 38.487 -0.019 0.000 0.996 248 N HN -0.020 nan 8.380 nan 0.000 0.503 249 K N 1.276 121.664 120.400 -0.021 0.000 2.211 249 K HA 0.156 4.477 4.320 0.001 0.000 0.275 249 K C 1.002 177.568 176.600 -0.057 0.000 1.024 249 K CA -0.261 56.019 56.287 -0.011 0.000 0.887 249 K CB 2.530 35.045 32.500 0.025 0.000 1.084 249 K HN -0.030 nan 8.250 nan 0.000 0.463 250 K N 2.019 122.338 120.400 -0.135 0.000 2.063 250 K HA -0.059 4.262 4.320 0.001 0.000 0.208 250 K C -0.136 176.186 176.600 -0.464 0.000 1.048 250 K CA 1.366 57.429 56.287 -0.373 0.000 0.928 250 K CB 0.124 32.247 32.500 -0.629 0.000 0.713 250 K HN 0.333 nan 8.250 nan 0.000 0.442 251 F N -0.016 119.935 119.950 0.002 0.000 2.440 251 F HA 0.419 4.946 4.527 0.001 0.000 0.328 251 F C 1.172 176.989 175.800 0.029 0.000 1.070 251 F CA -0.802 57.206 58.000 0.013 0.000 1.011 251 F CB 0.970 39.972 39.000 0.003 0.000 1.226 251 F HN -0.023 nan 8.300 nan 0.000 0.491 252 G N 0.571 109.527 108.800 0.260 0.000 2.621 252 G HA2 0.343 4.304 3.960 0.001 0.000 0.271 252 G HA3 0.343 4.304 3.960 0.001 0.000 0.271 252 G C 0.662 175.679 174.900 0.194 0.000 1.236 252 G CA -0.589 44.623 45.100 0.187 0.000 0.958 252 G HN 0.690 nan 8.290 nan 0.000 0.512 253 L N -0.220 121.123 121.223 0.200 0.000 2.072 253 L HA 0.147 4.488 4.340 0.001 0.000 0.205 253 L C 1.520 178.591 176.870 0.334 0.000 1.079 253 L CA 1.353 56.370 54.840 0.294 0.000 0.752 253 L CB -0.442 41.794 42.059 0.295 0.000 0.906 253 L HN 0.659 nan 8.230 nan 0.000 0.436 254 S N -3.689 112.130 115.700 0.198 0.000 2.727 254 S HA 0.275 4.746 4.470 0.001 0.000 0.278 254 S C 0.505 174.992 174.600 -0.188 0.000 1.186 254 S CA -0.553 57.675 58.200 0.047 0.000 0.836 254 S CB 1.349 64.606 63.200 0.094 0.000 1.186 254 S HN -0.253 nan 8.310 nan 0.000 0.499 255 V N 1.260 120.905 119.914 -0.447 0.000 2.287 255 V HA -0.030 4.091 4.120 0.001 0.000 0.248 255 V C 2.604 178.229 176.094 -0.783 0.000 1.053 255 V CA 2.646 64.615 62.300 -0.552 0.000 1.027 255 V CB -1.518 29.988 31.823 -0.530 0.000 0.646 255 V HN 1.042 nan 8.190 nan 0.000 0.447 256 G N -1.780 106.011 108.800 -1.682 0.000 2.453 256 G HA2 -0.133 3.828 3.960 0.001 0.000 0.215 256 G HA3 -0.133 3.828 3.960 0.001 0.000 0.215 256 G C 0.921 175.511 174.900 -0.517 0.000 1.147 256 G CA 0.114 44.588 45.100 -1.044 0.000 0.802 256 G HN 0.654 nan 8.290 nan 0.000 0.535 257 H N -0.276 118.644 119.070 -0.251 0.000 2.591 257 H HA 0.197 4.754 4.556 0.002 0.000 0.302 257 H C 1.452 176.718 175.328 -0.103 0.000 1.163 257 H CA -0.305 55.687 56.048 -0.093 0.000 1.049 257 H CB 0.105 29.932 29.762 0.108 0.000 1.543 257 H HN 0.640 nan 8.280 nan 0.000 0.523 258 H N -0.866 118.214 119.070 0.017 0.000 2.559 258 H HA -0.013 4.544 4.556 0.002 0.000 0.273 258 H C 1.163 176.524 175.328 0.055 0.000 1.000 258 H CA 0.450 56.512 56.048 0.024 0.000 1.195 258 H CB -0.245 29.499 29.762 -0.030 0.000 1.368 258 H HN 0.331 nan 8.280 nan 0.000 0.592 259 L N -0.381 120.722 121.223 -0.201 0.000 4.269 259 L HA -0.320 4.020 4.340 0.001 0.000 0.431 259 L C 1.554 178.457 176.870 0.055 0.000 1.139 259 L CA 0.832 55.633 54.840 -0.064 0.000 0.982 259 L CB -1.767 40.300 42.059 0.013 0.000 1.915 259 L HN 0.875 nan 8.230 nan 0.000 1.015 260 G N -1.399 107.573 108.800 0.285 0.000 2.176 260 G HA2 -0.273 3.688 3.960 0.001 0.000 0.253 260 G HA3 -0.273 3.688 3.960 0.001 0.000 0.253 260 G C 0.385 175.404 174.900 0.198 0.000 0.979 260 G CA 0.791 46.075 45.100 0.308 0.000 0.641 260 G HN 0.535 nan 8.290 nan 0.000 0.530 261 K N -0.028 120.491 120.400 0.198 0.000 2.247 261 K HA 0.746 5.067 4.320 0.001 0.000 0.264 261 K C 0.283 176.930 176.600 0.077 0.000 1.034 261 K CA -0.453 55.883 56.287 0.081 0.000 1.129 261 K CB 0.229 32.751 32.500 0.036 0.000 1.646 261 K HN 0.031 nan 8.250 nan 0.000 0.738 262 S N 0.968 116.702 115.700 0.056 0.000 2.481 262 S HA 0.245 4.716 4.470 0.001 0.000 0.276 262 S C 0.065 174.847 174.600 0.303 0.000 1.247 262 S CA -0.552 57.735 58.200 0.144 0.000 1.053 262 S CB -0.320 62.950 63.200 0.118 0.000 0.925 262 S HN 0.252 nan 8.310 nan 0.000 0.491 263 I N 6.864 127.542 120.570 0.180 0.000 2.581 263 I HA 0.103 4.273 4.170 0.001 0.000 0.285 263 I C -1.673 174.502 176.117 0.096 0.000 1.129 263 I CA -1.738 59.639 61.300 0.129 0.000 1.397 263 I CB 0.026 38.038 38.000 0.021 0.000 1.399 263 I HN 0.338 nan 8.210 nan 0.000 0.537 264 P HA -0.073 nan 4.420 nan 0.000 0.263 264 P C -0.128 177.063 177.300 -0.182 0.000 1.175 264 P CA 0.080 63.024 63.100 -0.261 0.000 0.761 264 P CB 0.074 31.651 31.700 -0.204 0.000 0.794 265 T N 3.325 117.727 114.554 -0.253 0.000 2.905 265 T HA -0.062 4.289 4.350 0.001 0.000 0.299 265 T C 0.414 175.062 174.700 -0.087 0.000 1.024 265 T CA 0.464 62.485 62.100 -0.131 0.000 1.151 265 T CB -0.618 68.167 68.868 -0.139 0.000 0.987 265 T HN 0.494 nan 8.240 nan 0.000 0.535 266 D N 1.988 122.367 120.400 -0.035 0.000 2.755 266 D HA -0.187 4.453 4.640 0.001 0.000 0.227 266 D C 1.040 177.330 176.300 -0.017 0.000 1.211 266 D CA 0.581 54.576 54.000 -0.009 0.000 0.663 266 D CB -0.996 39.802 40.800 -0.003 0.000 0.983 266 D HN 0.748 nan 8.370 nan 0.000 0.407 267 N N 0.239 118.930 118.700 -0.015 0.000 2.188 267 N HA -0.187 4.554 4.740 0.001 0.000 0.184 267 N C 1.312 176.814 175.510 -0.013 0.000 1.018 267 N CA 1.302 54.344 53.050 -0.015 0.000 0.858 267 N CB 0.211 38.697 38.487 -0.002 0.000 0.989 267 N HN 0.148 nan 8.380 nan 0.000 0.426 268 Q N -0.619 119.209 119.800 0.045 0.000 2.319 268 Q HA 0.236 4.577 4.340 0.001 0.000 0.202 268 Q C 1.295 177.328 176.000 0.054 0.000 0.896 268 Q CA 0.232 56.083 55.803 0.080 0.000 0.942 268 Q CB 0.763 29.625 28.738 0.208 0.000 1.083 268 Q HN 0.593 nan 8.270 nan 0.000 0.510 269 I N -0.843 119.749 120.570 0.036 0.000 3.616 269 I HA 0.078 4.249 4.170 0.001 0.000 0.296 269 I C 0.324 176.451 176.117 0.018 0.000 1.226 269 I CA 0.327 61.647 61.300 0.033 0.000 1.394 269 I CB 0.492 38.522 38.000 0.049 0.000 1.171 269 I HN -0.187 nan 8.210 nan 0.000 0.442 270 K N 1.824 122.226 120.400 0.003 0.000 2.375 270 K HA 0.659 4.980 4.320 0.001 0.000 0.249 270 K C -0.776 175.815 176.600 -0.016 0.000 0.942 270 K CA -0.487 55.798 56.287 -0.003 0.000 0.806 270 K CB 2.647 35.142 32.500 -0.008 0.000 1.227 270 K HN -0.051 nan 8.250 nan 0.000 0.430 271 A N 2.425 125.240 122.820 -0.008 0.000 2.322 271 A HA 0.395 4.716 4.320 0.001 0.000 0.269 271 A C -0.003 177.571 177.584 -0.017 0.000 1.094 271 A CA -0.455 51.578 52.037 -0.007 0.000 0.807 271 A CB 0.276 19.279 19.000 0.006 0.000 1.047 271 A HN 0.631 nan 8.150 nan 0.000 0.487 272 R N 0.926 121.413 120.500 -0.021 0.000 2.538 272 R HA 0.088 4.429 4.340 0.001 0.000 0.282 272 R C 0.562 176.840 176.300 -0.037 0.000 1.009 272 R CA 0.304 56.373 56.100 -0.050 0.000 1.063 272 R CB 0.342 30.594 30.300 -0.080 0.000 0.945 272 R HN 0.854 nan 8.270 nan 0.000 0.414 273 K N 0.000 120.374 120.400 -0.044 0.000 2.780 273 K HA 0.000 4.321 4.320 0.001 0.000 0.191 273 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 273 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543