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 1tkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAAL 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 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 3.176 123.676 120.400 0.167 0.000 2.207 2 K HA 0.693 5.013 4.320 0.000 0.000 0.255 2 K C -0.911 175.786 176.600 0.162 0.000 0.941 2 K CA -0.690 55.686 56.287 0.148 0.000 0.825 2 K CB 1.786 34.331 32.500 0.076 0.000 1.119 2 K HN 0.644 nan 8.250 nan 0.000 0.430 3 I N 6.034 126.645 120.570 0.068 0.000 2.396 3 I HA 0.053 4.223 4.170 0.000 0.000 0.289 3 I C 1.186 177.237 176.117 -0.111 0.000 1.056 3 I CA 0.252 61.464 61.300 -0.146 0.000 1.365 3 I CB 0.577 38.485 38.000 -0.154 0.000 1.407 3 I HN 0.619 nan 8.210 nan 0.000 0.509 4 I N 2.630 123.113 120.570 -0.144 0.000 4.323 4 I HA 0.435 4.605 4.170 0.000 0.000 0.328 4 I C 0.679 176.738 176.117 -0.097 0.000 1.310 4 I CA -0.180 61.069 61.300 -0.085 0.000 1.186 4 I CB 0.322 38.294 38.000 -0.047 0.000 1.130 4 I HN 0.442 nan 8.210 nan 0.000 0.411 5 R N 1.379 121.789 120.500 -0.149 0.000 2.626 5 R HA 0.735 5.075 4.340 0.000 0.000 0.274 5 R C -1.971 174.224 176.300 -0.174 0.000 1.031 5 R CA -0.605 55.418 56.100 -0.128 0.000 0.898 5 R CB 2.493 32.730 30.300 -0.105 0.000 1.222 5 R HN 0.197 nan 8.270 nan 0.000 0.455 6 I N 2.700 123.192 120.570 -0.129 0.000 2.499 6 I HA 0.373 4.543 4.170 0.000 0.000 0.288 6 I C -0.798 175.266 176.117 -0.089 0.000 1.048 6 I CA -0.524 60.685 61.300 -0.151 0.000 1.062 6 I CB 2.293 40.194 38.000 -0.166 0.000 1.238 6 I HN 0.571 nan 8.210 nan 0.000 0.426 7 E N 3.456 123.597 120.200 -0.098 0.000 2.343 7 E HA 0.652 5.002 4.350 0.000 0.000 0.270 7 E C -1.100 175.493 176.600 -0.013 0.000 0.895 7 E CA -0.888 55.510 56.400 -0.005 0.000 0.767 7 E CB 2.782 32.462 29.700 -0.033 0.000 1.248 7 E HN 0.622 nan 8.360 nan 0.000 0.440 8 T N -1.541 113.075 114.554 0.103 0.000 2.906 8 T HA 0.751 5.101 4.350 0.000 0.000 0.295 8 T C -0.333 174.427 174.700 0.100 0.000 1.061 8 T CA -0.771 61.386 62.100 0.095 0.000 1.000 8 T CB 1.634 70.585 68.868 0.138 0.000 1.103 8 T HN 0.487 nan 8.240 nan 0.000 0.486 9 S N 1.011 116.767 115.700 0.093 0.000 2.794 9 S HA 0.818 5.288 4.470 0.000 0.000 0.299 9 S C -1.111 173.541 174.600 0.088 0.000 1.179 9 S CA -1.261 56.988 58.200 0.082 0.000 0.838 9 S CB 1.650 64.899 63.200 0.081 0.000 1.206 9 S HN 0.935 nan 8.310 nan 0.000 0.523 10 R N -0.036 120.507 120.500 0.070 0.000 2.854 10 R HA 0.810 5.150 4.340 0.000 0.000 0.271 10 R C -0.775 175.560 176.300 0.058 0.000 0.996 10 R CA -0.838 55.302 56.100 0.067 0.000 0.961 10 R CB 1.682 32.012 30.300 0.050 0.000 1.182 10 R HN 0.823 nan 8.270 nan 0.000 0.479 11 I N -2.345 118.261 120.570 0.059 0.000 2.865 11 I HA 0.865 5.035 4.170 0.000 0.000 0.302 11 I C -1.283 174.855 176.117 0.036 0.000 1.140 11 I CA -1.152 60.170 61.300 0.037 0.000 1.021 11 I CB 2.678 40.694 38.000 0.027 0.000 1.233 11 I HN 0.625 nan 8.210 nan 0.000 0.427 12 A N 4.199 127.033 122.820 0.023 0.000 2.446 12 A HA 0.745 5.065 4.320 0.000 0.000 0.282 12 A C -1.258 176.337 177.584 0.019 0.000 1.102 12 A CA -0.522 51.532 52.037 0.028 0.000 0.737 12 A CB 1.472 20.489 19.000 0.029 0.000 1.212 12 A HN 0.561 nan 8.150 nan 0.000 0.434 13 V N 4.635 124.563 119.914 0.023 0.000 2.409 13 V HA 0.460 4.580 4.120 0.000 0.000 0.290 13 V C -2.340 173.772 176.094 0.030 0.000 1.017 13 V CA -1.679 60.631 62.300 0.016 0.000 0.841 13 V CB 1.582 33.410 31.823 0.007 0.000 1.003 13 V HN 0.807 nan 8.190 nan 0.000 0.426 14 P HA 0.231 nan 4.420 nan 0.000 0.272 14 P C -0.753 176.577 177.300 0.051 0.000 1.223 14 P CA -0.306 62.827 63.100 0.055 0.000 0.784 14 P CB 1.065 32.796 31.700 0.052 0.000 0.923 15 L N 1.760 123.026 121.223 0.071 0.000 2.357 15 L HA 0.233 4.573 4.340 0.000 0.000 0.273 15 L C 1.966 178.881 176.870 0.074 0.000 1.080 15 L CA 0.514 55.392 54.840 0.063 0.000 0.803 15 L CB -0.150 41.952 42.059 0.072 0.000 1.174 15 L HN 0.365 nan 8.230 nan 0.000 0.443 16 T N 0.360 114.953 114.554 0.066 0.000 2.746 16 T HA -0.114 4.236 4.350 0.000 0.000 0.267 16 T C 0.629 175.382 174.700 0.088 0.000 1.039 16 T CA 1.440 63.582 62.100 0.070 0.000 1.142 16 T CB -0.096 68.813 68.868 0.068 0.000 0.866 16 T HN 0.354 nan 8.240 nan 0.000 0.444 17 K N 0.936 121.399 120.400 0.106 0.000 2.501 17 K HA 0.365 4.685 4.320 0.000 0.000 0.252 17 K C -3.107 173.563 176.600 0.116 0.000 0.934 17 K CA -2.313 54.043 56.287 0.115 0.000 0.797 17 K CB 1.968 34.544 32.500 0.127 0.000 1.270 17 K HN -0.190 nan 8.250 nan 0.000 0.431 18 P HA -0.098 nan 4.420 nan 0.000 0.260 18 P C -0.977 176.343 177.300 0.034 0.000 1.172 18 P CA 0.152 63.247 63.100 -0.008 0.000 0.760 18 P CB 0.071 31.725 31.700 -0.076 0.000 0.773 19 F N 4.780 124.658 119.950 -0.119 0.000 2.427 19 F HA 0.342 4.870 4.527 0.000 0.000 0.352 19 F C 0.263 175.989 175.800 -0.123 0.000 1.100 19 F CA -0.051 57.898 58.000 -0.087 0.000 1.191 19 F CB 0.727 39.681 39.000 -0.077 0.000 1.128 19 F HN 0.134 nan 8.300 nan 0.000 0.533 20 K N 4.932 124.866 120.400 -0.777 0.000 2.565 20 K HA 0.368 4.688 4.320 0.000 0.000 0.249 20 K C -0.789 175.423 176.600 -0.646 0.000 0.958 20 K CA -0.775 55.168 56.287 -0.572 0.000 0.806 20 K CB 2.022 34.349 32.500 -0.287 0.000 1.194 20 K HN 0.763 nan 8.250 nan 0.000 0.434 21 T N -2.017 112.229 114.554 -0.515 0.000 2.858 21 T HA 0.500 4.850 4.350 0.000 0.000 0.285 21 T C 1.221 175.806 174.700 -0.190 0.000 1.052 21 T CA -0.316 61.581 62.100 -0.338 0.000 1.009 21 T CB 1.637 70.333 68.868 -0.287 0.000 1.241 21 T HN 0.400 nan 8.240 nan 0.000 0.542 22 A N 0.089 122.823 122.820 -0.145 0.000 1.986 22 A HA 0.063 4.383 4.320 0.000 0.000 0.220 22 A C 2.148 179.694 177.584 -0.064 0.000 1.171 22 A CA 1.637 53.616 52.037 -0.097 0.000 0.640 22 A CB -1.145 17.789 19.000 -0.110 0.000 0.811 22 A HN 0.769 nan 8.150 nan 0.000 0.451 23 L N -1.743 119.444 121.223 -0.061 0.000 2.298 23 L HA 0.173 4.513 4.340 0.000 0.000 0.209 23 L C 1.260 178.119 176.870 -0.018 0.000 1.084 23 L CA 0.531 55.358 54.840 -0.022 0.000 0.816 23 L CB -0.106 41.954 42.059 0.000 0.000 0.967 23 L HN 0.591 nan 8.230 nan 0.000 0.460 24 R N -1.381 119.090 120.500 -0.048 0.000 2.712 24 R HA 0.472 4.812 4.340 0.000 0.000 0.272 24 R C -1.555 174.683 176.300 -0.103 0.000 1.032 24 R CA -0.644 55.434 56.100 -0.036 0.000 0.874 24 R CB 1.487 31.797 30.300 0.016 0.000 1.256 24 R HN -0.311 nan 8.270 nan 0.000 0.468 25 T N 1.407 115.903 114.554 -0.097 0.000 2.841 25 T HA 0.454 4.804 4.350 0.000 0.000 0.285 25 T C -1.008 173.555 174.700 -0.227 0.000 0.991 25 T CA -0.551 61.416 62.100 -0.221 0.000 0.966 25 T CB 1.657 70.362 68.868 -0.271 0.000 0.962 25 T HN 0.342 nan 8.240 nan 0.000 0.438 26 V N 4.244 124.041 119.914 -0.195 0.000 2.417 26 V HA 0.370 4.490 4.120 0.000 0.000 0.291 26 V C -0.449 175.505 176.094 -0.233 0.000 1.024 26 V CA -0.511 61.734 62.300 -0.091 0.000 0.861 26 V CB 1.320 33.211 31.823 0.113 0.000 0.985 26 V HN 0.958 nan 8.190 nan 0.000 0.436 27 Y N 1.824 122.174 120.300 0.083 0.000 2.559 27 Y HA 0.236 4.786 4.550 0.000 0.000 0.279 27 Y C 1.410 177.342 175.900 0.054 0.000 1.117 27 Y CA 0.622 58.761 58.100 0.065 0.000 1.263 27 Y CB 0.893 39.381 38.460 0.047 0.000 1.230 27 Y HN 0.620 nan 8.280 nan 0.000 0.528 28 T N -0.041 114.630 114.554 0.194 0.000 2.921 28 T HA 0.738 5.088 4.350 0.000 0.000 0.297 28 T C -1.210 173.538 174.700 0.081 0.000 1.013 28 T CA -0.854 61.316 62.100 0.116 0.000 0.990 28 T CB 1.291 70.221 68.868 0.103 0.000 1.023 28 T HN 0.157 nan 8.240 nan 0.000 0.447 29 A N 4.288 127.139 122.820 0.052 0.000 2.310 29 A HA 0.585 4.905 4.320 0.000 0.000 0.300 29 A C 0.343 177.952 177.584 0.042 0.000 1.269 29 A CA -0.510 51.547 52.037 0.034 0.000 0.909 29 A CB 0.008 19.013 19.000 0.009 0.000 1.144 29 A HN 0.882 nan 8.150 nan 0.000 0.540 30 E N 1.019 121.247 120.200 0.047 0.000 2.250 30 E HA 0.638 4.988 4.350 0.000 0.000 0.269 30 E C -0.630 176.002 176.600 0.054 0.000 1.018 30 E CA -0.479 55.951 56.400 0.050 0.000 0.873 30 E CB 1.624 31.355 29.700 0.051 0.000 1.134 30 E HN 0.501 nan 8.360 nan 0.000 0.403 31 S N 0.309 116.047 115.700 0.064 0.000 2.558 31 S HA 0.210 4.680 4.470 0.000 0.000 0.277 31 S C -1.418 173.234 174.600 0.087 0.000 1.143 31 S CA -0.697 57.548 58.200 0.076 0.000 0.865 31 S CB 1.398 64.655 63.200 0.095 0.000 1.102 31 S HN 0.217 nan 8.310 nan 0.000 0.454 32 V N 4.429 124.391 119.914 0.080 0.000 2.432 32 V HA 0.480 4.600 4.120 0.000 0.000 0.275 32 V C -0.506 175.654 176.094 0.111 0.000 1.043 32 V CA -0.386 61.964 62.300 0.084 0.000 0.925 32 V CB 0.958 32.816 31.823 0.058 0.000 0.985 32 V HN 0.675 nan 8.190 nan 0.000 0.466 33 I N 5.779 126.437 120.570 0.146 0.000 2.336 33 I HA 0.391 4.561 4.170 0.000 0.000 0.292 33 I C 0.063 176.256 176.117 0.126 0.000 0.991 33 I CA -0.136 61.289 61.300 0.209 0.000 1.227 33 I CB 1.780 39.999 38.000 0.365 0.000 1.366 33 I HN 0.271 nan 8.210 nan 0.000 0.466 34 V N 7.247 127.210 119.914 0.081 0.000 2.483 34 V HA 0.551 4.671 4.120 0.000 0.000 0.295 34 V C 0.154 176.171 176.094 -0.128 0.000 1.035 34 V CA -0.827 61.456 62.300 -0.029 0.000 0.896 34 V CB 1.802 33.596 31.823 -0.050 0.000 0.986 34 V HN 0.559 nan 8.190 nan 0.000 0.447 35 R N 4.029 124.383 120.500 -0.243 0.000 2.451 35 R HA 0.603 4.943 4.340 0.000 0.000 0.307 35 R C -1.277 174.815 176.300 -0.346 0.000 0.965 35 R CA -0.500 55.323 56.100 -0.462 0.000 0.865 35 R CB 1.500 31.478 30.300 -0.538 0.000 1.174 35 R HN 0.645 nan 8.270 nan 0.000 0.455 36 I N 2.874 123.230 120.570 -0.356 0.000 2.336 36 I HA 0.250 4.420 4.170 0.000 0.000 0.292 36 I C 0.067 175.911 176.117 -0.455 0.000 0.991 36 I CA -0.414 60.643 61.300 -0.404 0.000 1.227 36 I CB 2.035 39.775 38.000 -0.434 0.000 1.366 36 I HN 0.401 nan 8.210 nan 0.000 0.466 37 T N 5.370 119.674 114.554 -0.417 0.000 2.795 37 T HA 0.501 4.851 4.350 0.000 0.000 0.282 37 T C -0.556 173.924 174.700 -0.366 0.000 0.980 37 T CA -0.281 61.656 62.100 -0.271 0.000 1.012 37 T CB 0.739 69.516 68.868 -0.151 0.000 0.936 37 T HN 0.184 nan 8.240 nan 0.000 0.457 38 Y N 1.113 121.388 120.300 -0.042 0.000 2.618 38 Y HA 0.284 4.834 4.550 0.000 0.000 0.326 38 Y C 1.715 177.605 175.900 -0.017 0.000 1.168 38 Y CA -1.099 56.986 58.100 -0.025 0.000 1.269 38 Y CB 0.632 39.082 38.460 -0.018 0.000 1.388 38 Y HN 0.637 nan 8.280 nan 0.000 0.528 39 D N -1.633 118.864 120.400 0.161 0.000 2.363 39 D HA -0.108 4.533 4.640 0.000 0.000 0.220 39 D C 1.321 177.662 176.300 0.068 0.000 0.994 39 D CA 1.078 55.126 54.000 0.080 0.000 0.890 39 D CB -0.517 40.319 40.800 0.060 0.000 0.906 39 D HN 0.409 nan 8.370 nan 0.000 0.530 40 S N -1.384 114.366 115.700 0.085 0.000 2.528 40 S HA 0.333 4.803 4.470 0.000 0.000 0.219 40 S C 1.909 176.540 174.600 0.052 0.000 0.985 40 S CA 0.445 58.675 58.200 0.050 0.000 0.914 40 S CB -0.103 63.112 63.200 0.025 0.000 0.776 40 S HN 0.535 nan 8.310 nan 0.000 0.526 41 G N 0.996 109.840 108.800 0.074 0.000 2.234 41 G HA2 -0.111 3.849 3.960 0.000 0.000 0.235 41 G HA3 -0.111 3.849 3.960 0.000 0.000 0.235 41 G C 0.380 175.332 174.900 0.087 0.000 0.997 41 G CA -0.093 45.046 45.100 0.064 0.000 0.623 41 G HN 1.289 nan 8.290 nan 0.000 0.514 42 A N -0.327 122.557 122.820 0.107 0.000 2.547 42 A HA 0.550 4.870 4.320 0.000 0.000 0.233 42 A C 0.378 178.089 177.584 0.212 0.000 1.067 42 A CA 1.146 53.258 52.037 0.125 0.000 0.763 42 A CB 0.665 19.694 19.000 0.048 0.000 1.007 42 A HN 1.304 nan 8.150 nan 0.000 0.506 43 V N 1.436 121.459 119.914 0.181 0.000 2.577 43 V HA 0.612 4.732 4.120 0.000 0.000 0.303 43 V C 0.692 176.852 176.094 0.111 0.000 1.042 43 V CA -0.024 62.335 62.300 0.097 0.000 0.872 43 V CB 1.775 33.581 31.823 -0.028 0.000 0.998 43 V HN 1.281 nan 8.190 nan 0.000 0.423 44 G N 2.716 111.578 108.800 0.103 0.000 2.389 44 G HA2 0.615 4.575 3.960 0.000 0.000 0.328 44 G HA3 0.615 4.575 3.960 0.000 0.000 0.328 44 G C -1.660 173.147 174.900 -0.155 0.000 1.133 44 G CA -0.382 44.795 45.100 0.128 0.000 0.891 44 G HN 0.572 nan 8.290 nan 0.000 0.485 45 W N -0.101 121.215 121.300 0.025 0.000 2.761 45 W HA 0.705 5.365 4.660 0.000 0.000 0.340 45 W C 0.310 176.792 176.519 -0.061 0.000 1.072 45 W CA -0.307 57.017 57.345 -0.034 0.000 1.215 45 W CB 2.954 32.350 29.460 -0.107 0.000 1.420 45 W HN 0.879 nan 8.180 nan 0.000 0.519 46 G N 0.854 109.766 108.800 0.187 0.000 2.646 46 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 46 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 46 G C -1.861 173.088 174.900 0.081 0.000 1.445 46 G CA -0.844 44.307 45.100 0.085 0.000 0.814 46 G HN 0.512 nan 8.290 nan 0.000 0.495 47 E N -1.229 118.998 120.200 0.046 0.000 2.430 47 E HA 0.743 5.093 4.350 0.000 0.000 0.279 47 E C -1.338 175.286 176.600 0.040 0.000 1.003 47 E CA -1.140 55.297 56.400 0.062 0.000 0.801 47 E CB 2.200 31.947 29.700 0.079 0.000 1.313 47 E HN 1.540 nan 8.360 nan 0.000 0.459 48 A N 2.419 125.268 122.820 0.047 0.000 2.485 48 A HA 0.535 4.855 4.320 0.000 0.000 0.285 48 A C -2.855 174.754 177.584 0.042 0.000 1.045 48 A CA -1.225 50.833 52.037 0.035 0.000 0.792 48 A CB 1.441 20.458 19.000 0.028 0.000 1.307 48 A HN 0.488 nan 8.150 nan 0.000 0.406 49 P HA 0.457 nan 4.420 nan 0.000 0.276 49 P C -2.904 174.420 177.300 0.040 0.000 1.261 49 P CA -1.648 61.475 63.100 0.039 0.000 0.800 49 P CB 0.310 32.026 31.700 0.027 0.000 1.066 50 P HA 0.156 nan 4.420 nan 0.000 0.286 50 P C -0.460 176.870 177.300 0.049 0.000 1.269 50 P CA 0.008 63.136 63.100 0.046 0.000 0.787 50 P CB 0.088 31.817 31.700 0.047 0.000 0.920 51 T N 0.294 114.881 114.554 0.054 0.000 3.410 51 T HA 0.287 4.637 4.350 0.000 0.000 0.328 51 T C 1.153 175.894 174.700 0.068 0.000 1.567 51 T CA -0.537 61.600 62.100 0.062 0.000 1.626 51 T CB -0.554 68.352 68.868 0.062 0.000 0.939 51 T HN 0.068 nan 8.240 nan 0.000 0.656 52 L N 1.542 122.801 121.223 0.060 0.000 2.129 52 L HA -0.093 4.247 4.340 0.000 0.000 0.212 52 L C 2.456 179.360 176.870 0.056 0.000 1.087 52 L CA 1.473 56.346 54.840 0.054 0.000 0.757 52 L CB -0.138 41.950 42.059 0.048 0.000 0.896 52 L HN 0.668 nan 8.230 nan 0.000 0.434 53 V N -4.966 114.985 119.914 0.061 0.000 3.542 53 V HA 0.197 4.317 4.120 0.000 0.000 0.296 53 V C 1.393 177.535 176.094 0.080 0.000 1.364 53 V CA 0.309 62.646 62.300 0.061 0.000 1.118 53 V CB 0.007 31.861 31.823 0.053 0.000 0.972 53 V HN 0.273 nan 8.190 nan 0.000 0.430 54 I N 1.018 121.649 120.570 0.102 0.000 3.518 54 I HA 0.074 4.244 4.170 0.000 0.000 0.260 54 I C 2.360 178.628 176.117 0.252 0.000 1.148 54 I CA 1.282 62.677 61.300 0.158 0.000 1.440 54 I CB 0.238 38.308 38.000 0.117 0.000 1.485 54 I HN 0.336 nan 8.210 nan 0.000 0.456 55 T N -2.371 112.307 114.554 0.207 0.000 3.014 55 T HA 0.321 4.671 4.350 0.000 0.000 0.250 55 T C 1.616 176.372 174.700 0.093 0.000 1.060 55 T CA 0.660 62.895 62.100 0.225 0.000 1.040 55 T CB 0.843 69.846 68.868 0.225 0.000 0.971 55 T HN 0.518 nan 8.240 nan 0.000 0.497 56 G N 1.546 110.388 108.800 0.070 0.000 2.199 56 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 56 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 56 G C -0.297 174.628 174.900 0.041 0.000 0.982 56 G CA 0.097 45.222 45.100 0.041 0.000 0.632 56 G HN 0.603 nan 8.290 nan 0.000 0.529 57 D N 1.400 121.831 120.400 0.052 0.000 2.351 57 D HA 0.508 5.148 4.640 0.000 0.000 0.251 57 D C 0.837 177.164 176.300 0.044 0.000 1.137 57 D CA 0.966 54.993 54.000 0.045 0.000 0.879 57 D CB 1.572 42.402 40.800 0.050 0.000 1.181 57 D HN 0.571 nan 8.370 nan 0.000 0.448 58 S N 1.601 117.325 115.700 0.039 0.000 2.726 58 S HA 0.338 4.809 4.470 0.000 0.000 0.308 58 S C 1.332 175.955 174.600 0.038 0.000 1.115 58 S CA -0.800 57.424 58.200 0.040 0.000 0.965 58 S CB 1.710 64.932 63.200 0.037 0.000 1.145 58 S HN 0.268 nan 8.310 nan 0.000 0.532 59 M N 0.917 120.540 119.600 0.039 0.000 2.086 59 M HA -0.096 4.384 4.480 0.000 0.000 0.261 59 M C 1.222 177.544 176.300 0.037 0.000 1.067 59 M CA 1.696 57.019 55.300 0.040 0.000 1.116 59 M CB -1.542 31.082 32.600 0.041 0.000 1.348 59 M HN 0.709 nan 8.290 nan 0.000 0.407 60 D N 0.720 121.140 120.400 0.034 0.000 2.104 60 D HA -0.124 4.517 4.640 0.000 0.000 0.194 60 D C 2.153 178.473 176.300 0.033 0.000 0.994 60 D CA 1.995 56.014 54.000 0.032 0.000 0.830 60 D CB -0.219 40.599 40.800 0.031 0.000 0.959 60 D HN 0.411 nan 8.370 nan 0.000 0.452 61 S N -0.234 115.486 115.700 0.034 0.000 2.383 61 S HA -0.092 4.378 4.470 0.000 0.000 0.227 61 S C 2.192 176.810 174.600 0.028 0.000 1.026 61 S CA 0.527 58.747 58.200 0.034 0.000 0.981 61 S CB -0.503 62.716 63.200 0.032 0.000 0.818 61 S HN 0.241 nan 8.310 nan 0.000 0.472 62 I N 1.823 122.409 120.570 0.026 0.000 2.202 62 I HA -0.118 4.053 4.170 0.000 0.000 0.242 62 I C 2.960 179.081 176.117 0.008 0.000 1.091 62 I CA 1.584 62.895 61.300 0.017 0.000 1.368 62 I CB -0.361 37.652 38.000 0.023 0.000 1.058 62 I HN 0.360 nan 8.210 nan 0.000 0.410 63 E N 0.075 120.292 120.200 0.028 0.000 2.077 63 E HA -0.227 4.123 4.350 0.000 0.000 0.193 63 E C 2.293 178.922 176.600 0.047 0.000 0.989 63 E CA 1.581 58.022 56.400 0.068 0.000 0.800 63 E CB -0.160 29.597 29.700 0.096 0.000 0.746 63 E HN 0.352 nan 8.360 nan 0.000 0.452 64 S N 0.568 116.262 115.700 -0.009 0.000 2.359 64 S HA -0.194 4.276 4.470 0.000 0.000 0.224 64 S C 2.157 176.735 174.600 -0.037 0.000 1.035 64 S CA 1.340 59.491 58.200 -0.083 0.000 1.018 64 S CB -0.162 63.067 63.200 0.048 0.000 0.876 64 S HN 0.327 nan 8.310 nan 0.000 0.448 65 A N 1.223 124.049 122.820 0.010 0.000 1.908 65 A HA -0.034 4.286 4.320 0.000 0.000 0.218 65 A C 2.172 179.743 177.584 -0.022 0.000 1.181 65 A CA 1.677 53.723 52.037 0.016 0.000 0.627 65 A CB -0.806 18.200 19.000 0.009 0.000 0.818 65 A HN 0.641 nan 8.150 nan 0.000 0.445 66 I N -1.551 118.972 120.570 -0.078 0.000 2.202 66 I HA -0.210 3.960 4.170 0.000 0.000 0.242 66 I C 2.552 178.537 176.117 -0.220 0.000 1.091 66 I CA 1.295 62.490 61.300 -0.175 0.000 1.368 66 I CB -0.429 37.406 38.000 -0.275 0.000 1.058 66 I HN 0.411 nan 8.210 nan 0.000 0.410 67 H N -0.600 118.397 119.070 -0.121 0.000 2.343 67 H HA -0.045 4.511 4.556 0.000 0.000 0.303 67 H C 2.226 177.519 175.328 -0.058 0.000 1.068 67 H CA 1.206 57.173 56.048 -0.134 0.000 1.359 67 H CB -0.173 29.454 29.762 -0.225 0.000 1.402 67 H HN 0.380 nan 8.280 nan 0.000 0.515 68 H N -0.110 119.026 119.070 0.111 0.000 2.462 68 H HA -0.000 4.556 4.556 0.000 0.000 0.292 68 H C 2.101 177.445 175.328 0.027 0.000 1.049 68 H CA 0.885 56.967 56.048 0.056 0.000 1.334 68 H CB 0.324 30.112 29.762 0.043 0.000 1.404 68 H HN 0.141 nan 8.280 nan 0.000 0.544 69 V N -0.589 119.396 119.914 0.119 0.000 3.054 69 V HA 0.008 4.129 4.120 0.000 0.000 0.227 69 V C 2.443 178.550 176.094 0.022 0.000 1.252 69 V CA 0.199 62.537 62.300 0.063 0.000 1.279 69 V CB -0.180 31.672 31.823 0.049 0.000 1.118 69 V HN 0.091 nan 8.190 nan 0.000 0.504 70 L N 0.561 121.780 121.223 -0.007 0.000 2.131 70 L HA -0.022 4.318 4.340 0.000 0.000 0.206 70 L C 2.519 179.366 176.870 -0.039 0.000 1.087 70 L CA 1.678 56.501 54.840 -0.028 0.000 0.767 70 L CB -0.478 41.552 42.059 -0.048 0.000 0.917 70 L HN 0.341 nan 8.230 nan 0.000 0.441 71 K N 0.883 121.250 120.400 -0.056 0.000 2.002 71 K HA -0.157 4.163 4.320 0.000 0.000 0.209 71 K C -0.543 176.044 176.600 -0.021 0.000 1.048 71 K CA 1.548 57.800 56.287 -0.058 0.000 0.930 71 K CB -0.846 31.614 32.500 -0.066 0.000 0.714 71 K HN 0.115 nan 8.250 nan 0.000 0.438 72 P HA -0.117 nan 4.420 nan 0.000 0.221 72 P C 0.472 177.774 177.300 0.004 0.000 1.145 72 P CA 1.570 64.678 63.100 0.012 0.000 0.795 72 P CB 0.010 31.728 31.700 0.029 0.000 0.775 73 A N -1.309 121.511 122.820 -0.000 0.000 2.081 73 A HA 0.047 4.368 4.320 0.000 0.000 0.214 73 A C 1.986 179.567 177.584 -0.005 0.000 1.158 73 A CA 0.756 52.793 52.037 0.001 0.000 0.724 73 A CB -0.898 18.104 19.000 0.004 0.000 0.826 73 A HN 0.108 nan 8.150 nan 0.000 0.463 74 L N -0.585 120.628 121.223 -0.016 0.000 2.408 74 L HA 0.225 4.565 4.340 0.000 0.000 0.215 74 L C 0.164 177.019 176.870 -0.025 0.000 1.081 74 L CA 0.029 54.856 54.840 -0.021 0.000 0.840 74 L CB -0.436 41.599 42.059 -0.040 0.000 1.002 74 L HN 0.240 nan 8.230 nan 0.000 0.468 75 L N 0.500 121.705 121.223 -0.030 0.000 2.453 75 L HA 0.181 4.521 4.340 0.000 0.000 0.272 75 L C 1.379 178.240 176.870 -0.014 0.000 1.182 75 L CA 0.748 55.569 54.840 -0.032 0.000 0.858 75 L CB 0.251 42.293 42.059 -0.029 0.000 1.120 75 L HN 0.358 nan 8.230 nan 0.000 0.474 76 G N 1.231 110.024 108.800 -0.011 0.000 2.162 76 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 76 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 76 G C 0.220 175.129 174.900 0.016 0.000 0.976 76 G CA -0.214 44.888 45.100 0.004 0.000 0.655 76 G HN 0.452 nan 8.290 nan 0.000 0.533 77 K N 0.827 121.239 120.400 0.021 0.000 2.156 77 K HA 0.617 4.937 4.320 0.000 0.000 0.271 77 K C 0.070 176.710 176.600 0.066 0.000 0.995 77 K CA -0.334 55.974 56.287 0.036 0.000 0.890 77 K CB 1.704 34.222 32.500 0.029 0.000 1.073 77 K HN 0.128 nan 8.250 nan 0.000 0.454 78 S N 2.053 117.795 115.700 0.070 0.000 2.617 78 S HA 0.324 4.795 4.470 0.000 0.000 0.283 78 S C 1.506 176.173 174.600 0.113 0.000 1.189 78 S CA -0.672 57.583 58.200 0.091 0.000 1.036 78 S CB 0.718 63.959 63.200 0.070 0.000 1.014 78 S HN 0.434 nan 8.310 nan 0.000 0.522 79 L N 1.586 122.888 121.223 0.132 0.000 2.599 79 L HA 0.056 4.396 4.340 0.000 0.000 0.230 79 L C 2.373 179.382 176.870 0.233 0.000 1.141 79 L CA 0.266 55.214 54.840 0.179 0.000 0.877 79 L CB -0.822 41.338 42.059 0.169 0.000 1.009 79 L HN 0.821 nan 8.230 nan 0.000 0.447 80 A N 0.809 123.725 122.820 0.161 0.000 1.948 80 A HA -0.121 4.199 4.320 0.000 0.000 0.220 80 A C 1.680 179.367 177.584 0.171 0.000 1.177 80 A CA 1.736 53.866 52.037 0.154 0.000 0.636 80 A CB -0.687 18.367 19.000 0.090 0.000 0.815 80 A HN 0.429 nan 8.150 nan 0.000 0.449 81 G N -1.228 107.650 108.800 0.130 0.000 4.477 81 G HA2 0.409 4.369 3.960 0.000 0.000 0.319 81 G HA3 0.409 4.369 3.960 0.000 0.000 0.319 81 G C 0.361 175.295 174.900 0.056 0.000 1.391 81 G CA 0.303 45.442 45.100 0.065 0.000 1.261 81 G HN 0.632 nan 8.290 nan 0.000 0.556 82 Y N -0.483 119.781 120.300 -0.061 0.000 2.519 82 Y HA 0.133 4.683 4.550 0.000 0.000 0.287 82 Y C 1.973 177.773 175.900 -0.166 0.000 1.128 82 Y CA 0.787 58.792 58.100 -0.158 0.000 1.282 82 Y CB 0.236 38.496 38.460 -0.334 0.000 1.027 82 Y HN 0.398 nan 8.280 nan 0.000 0.551 83 E N 1.832 121.682 120.200 -0.583 0.000 2.031 83 E HA -0.188 4.162 4.350 0.000 0.000 0.193 83 E C 2.372 178.858 176.600 -0.190 0.000 0.994 83 E CA 1.773 57.916 56.400 -0.429 0.000 0.800 83 E CB -0.488 28.980 29.700 -0.387 0.000 0.752 83 E HN 0.494 nan 8.360 nan 0.000 0.447 84 A N 0.485 123.218 122.820 -0.144 0.000 1.978 84 A HA -0.163 4.157 4.320 0.000 0.000 0.220 84 A C 2.280 179.855 177.584 -0.016 0.000 1.170 84 A CA 1.585 53.579 52.037 -0.071 0.000 0.636 84 A CB -0.682 18.281 19.000 -0.062 0.000 0.810 84 A HN 0.402 nan 8.150 nan 0.000 0.448 85 I N -0.614 119.942 120.570 -0.023 0.000 2.233 85 I HA -0.206 3.964 4.170 0.000 0.000 0.243 85 I C 2.313 178.430 176.117 0.000 0.000 1.093 85 I CA 0.966 62.265 61.300 -0.001 0.000 1.380 85 I CB -0.365 37.642 38.000 0.011 0.000 1.067 85 I HN 0.278 nan 8.210 nan 0.000 0.413 86 L N -0.114 121.098 121.223 -0.019 0.000 2.046 86 L HA -0.274 4.066 4.340 0.000 0.000 0.208 86 L C 2.767 179.659 176.870 0.037 0.000 1.077 86 L CA 1.475 56.316 54.840 0.001 0.000 0.747 86 L CB -1.097 40.953 42.059 -0.016 0.000 0.896 86 L HN 0.382 nan 8.230 nan 0.000 0.432 87 H N 0.258 119.287 119.070 -0.069 0.000 2.352 87 H HA -0.201 4.355 4.556 0.000 0.000 0.299 87 H C 1.730 177.027 175.328 -0.053 0.000 1.097 87 H CA 1.960 57.944 56.048 -0.107 0.000 1.311 87 H CB 0.204 29.838 29.762 -0.214 0.000 1.377 87 H HN 0.323 nan 8.280 nan 0.000 0.504 88 D N 0.488 120.902 120.400 0.023 0.000 2.097 88 D HA -0.121 4.519 4.640 0.000 0.000 0.195 88 D C 2.546 178.844 176.300 -0.003 0.000 0.989 88 D CA 0.898 54.902 54.000 0.007 0.000 0.827 88 D CB -0.307 40.508 40.800 0.025 0.000 0.966 88 D HN 0.419 nan 8.370 nan 0.000 0.456 89 I N 0.692 121.264 120.570 0.005 0.000 2.163 89 I HA -0.273 3.897 4.170 0.000 0.000 0.243 89 I C 2.314 178.436 176.117 0.007 0.000 1.085 89 I CA 1.010 62.313 61.300 0.005 0.000 1.347 89 I CB -0.066 37.939 38.000 0.009 0.000 1.044 89 I HN -0.012 nan 8.210 nan 0.000 0.408 90 Q N -0.452 119.367 119.800 0.032 0.000 2.230 90 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 90 Q C 1.531 177.488 176.000 -0.073 0.000 0.963 90 Q CA 1.389 57.207 55.803 0.024 0.000 0.866 90 Q CB -0.155 28.646 28.738 0.106 0.000 0.931 90 Q HN 0.683 nan 8.270 nan 0.000 0.452 91 H N -1.299 117.644 119.070 -0.212 0.000 2.893 91 H HA 0.241 4.797 4.556 0.000 0.000 0.270 91 H C 1.494 176.754 175.328 -0.113 0.000 1.095 91 H CA -0.152 55.775 56.048 -0.202 0.000 1.186 91 H CB 0.934 30.476 29.762 -0.367 0.000 1.562 91 H HN 0.070 nan 8.280 nan 0.000 0.536 92 L N 1.448 122.683 121.223 0.020 0.000 2.418 92 L HA 0.110 4.450 4.340 0.000 0.000 0.218 92 L C 0.500 177.371 176.870 0.001 0.000 1.125 92 L CA 0.621 55.469 54.840 0.013 0.000 0.835 92 L CB 0.341 42.408 42.059 0.012 0.000 0.953 92 L HN 0.160 nan 8.230 nan 0.000 0.454 93 L N -5.433 115.781 121.223 -0.016 0.000 2.465 93 L HA 0.541 4.881 4.340 0.000 0.000 0.257 93 L C -0.552 176.285 176.870 -0.055 0.000 0.988 93 L CA -0.674 54.152 54.840 -0.024 0.000 0.827 93 L CB 1.875 43.929 42.059 -0.009 0.000 1.397 93 L HN -0.412 nan 8.230 nan 0.000 0.410 94 T N 0.705 115.225 114.554 -0.057 0.000 2.913 94 T HA 0.623 4.973 4.350 0.000 0.000 0.287 94 T C 0.729 175.394 174.700 -0.059 0.000 1.008 94 T CA 1.208 63.262 62.100 -0.078 0.000 1.067 94 T CB 0.891 69.716 68.868 -0.073 0.000 0.996 94 T HN 1.548 nan 8.240 nan 0.000 0.513 95 G N 3.892 112.651 108.800 -0.068 0.000 2.582 95 G HA2 -0.315 3.646 3.960 0.000 0.000 0.288 95 G HA3 -0.315 3.646 3.960 0.000 0.000 0.288 95 G C 0.181 175.067 174.900 -0.022 0.000 1.247 95 G CA 0.245 45.316 45.100 -0.048 0.000 0.972 95 G HN 1.248 nan 8.290 nan 0.000 0.557 96 N N -1.091 117.606 118.700 -0.005 0.000 2.716 96 N HA -0.195 4.545 4.740 0.000 0.000 0.250 96 N C 1.498 177.018 175.510 0.018 0.000 1.033 96 N CA 1.353 54.409 53.050 0.009 0.000 0.727 96 N CB -0.465 38.024 38.487 0.003 0.000 0.950 96 N HN 0.495 nan 8.380 nan 0.000 0.541 97 M N -0.558 119.066 119.600 0.040 0.000 2.132 97 M HA -0.042 4.438 4.480 0.000 0.000 0.263 97 M C 2.156 178.484 176.300 0.047 0.000 1.065 97 M CA 1.263 56.597 55.300 0.058 0.000 1.122 97 M CB -1.006 31.674 32.600 0.132 0.000 1.365 97 M HN 0.107 nan 8.290 nan 0.000 0.411 98 S N 1.080 116.812 115.700 0.053 0.000 2.382 98 S HA -0.064 4.406 4.470 0.000 0.000 0.228 98 S C 2.134 176.747 174.600 0.022 0.000 1.027 98 S CA 1.322 59.544 58.200 0.037 0.000 0.991 98 S CB -0.399 62.826 63.200 0.042 0.000 0.823 98 S HN 0.571 nan 8.310 nan 0.000 0.469 99 A N 1.853 124.684 122.820 0.017 0.000 1.873 99 A HA -0.088 4.232 4.320 0.000 0.000 0.215 99 A C 2.033 179.615 177.584 -0.004 0.000 1.186 99 A CA 1.393 53.431 52.037 0.002 0.000 0.616 99 A CB -0.451 18.547 19.000 -0.003 0.000 0.823 99 A HN 0.439 nan 8.150 nan 0.000 0.442 100 K N -0.167 120.234 120.400 0.002 0.000 2.103 100 K HA -0.100 4.220 4.320 0.000 0.000 0.207 100 K C 2.189 178.795 176.600 0.010 0.000 1.048 100 K CA 1.176 57.464 56.287 0.002 0.000 0.930 100 K CB -0.307 32.196 32.500 0.003 0.000 0.716 100 K HN 0.459 nan 8.250 nan 0.000 0.444 101 A N 1.294 124.121 122.820 0.011 0.000 1.929 101 A HA -0.023 4.297 4.320 0.000 0.000 0.216 101 A C 2.343 179.937 177.584 0.017 0.000 1.176 101 A CA 1.530 53.573 52.037 0.010 0.000 0.628 101 A CB -0.536 18.463 19.000 -0.002 0.000 0.816 101 A HN 0.310 nan 8.150 nan 0.000 0.444 102 A N -0.479 122.349 122.820 0.012 0.000 1.933 102 A HA 0.020 4.340 4.320 0.000 0.000 0.218 102 A C 2.176 179.769 177.584 0.015 0.000 1.175 102 A CA 1.761 53.807 52.037 0.015 0.000 0.628 102 A CB -0.772 18.234 19.000 0.010 0.000 0.814 102 A HN 0.369 nan 8.150 nan 0.000 0.444 103 V N 0.066 119.982 119.914 0.003 0.000 2.453 103 V HA -0.205 3.915 4.120 0.000 0.000 0.247 103 V C 2.378 178.495 176.094 0.039 0.000 1.048 103 V CA 1.941 64.239 62.300 -0.002 0.000 1.049 103 V CB -0.751 31.057 31.823 -0.025 0.000 0.672 103 V HN 0.578 nan 8.190 nan 0.000 0.457 104 E N -0.195 120.044 120.200 0.064 0.000 2.077 104 E HA -0.233 4.118 4.350 0.000 0.000 0.193 104 E C 2.264 178.993 176.600 0.214 0.000 0.989 104 E CA 1.527 58.014 56.400 0.144 0.000 0.800 104 E CB -0.225 29.572 29.700 0.162 0.000 0.746 104 E HN 0.542 nan 8.360 nan 0.000 0.452 105 M N 0.400 120.077 119.600 0.128 0.000 2.073 105 M HA -0.226 4.254 4.480 0.000 0.000 0.258 105 M C 2.460 178.848 176.300 0.146 0.000 1.070 105 M CA 1.888 57.257 55.300 0.115 0.000 1.103 105 M CB -0.340 32.292 32.600 0.053 0.000 1.321 105 M HN 0.094 nan 8.290 nan 0.000 0.405 106 A N -0.629 122.260 122.820 0.115 0.000 2.066 106 A HA -0.051 4.269 4.320 0.000 0.000 0.218 106 A C 2.036 179.732 177.584 0.186 0.000 1.157 106 A CA 0.977 53.085 52.037 0.117 0.000 0.670 106 A CB -0.517 18.499 19.000 0.026 0.000 0.804 106 A HN 0.465 nan 8.150 nan 0.000 0.453 107 L N -2.496 118.823 121.223 0.161 0.000 2.202 107 L HA 0.103 4.443 4.340 0.000 0.000 0.205 107 L C 2.161 179.078 176.870 0.078 0.000 1.083 107 L CA 1.339 56.265 54.840 0.145 0.000 0.790 107 L CB -0.291 41.783 42.059 0.025 0.000 0.942 107 L HN 0.425 nan 8.230 nan 0.000 0.452 108 Y N -0.595 119.754 120.300 0.082 0.000 2.314 108 Y HA -0.201 4.349 4.550 0.000 0.000 0.293 108 Y C 2.370 178.346 175.900 0.127 0.000 1.129 108 Y CA 1.373 59.540 58.100 0.112 0.000 1.201 108 Y CB -0.132 38.371 38.460 0.072 0.000 0.999 108 Y HN 0.280 nan 8.280 nan 0.000 0.541 109 D N -0.335 120.199 120.400 0.223 0.000 2.103 109 D HA -0.187 4.453 4.640 0.000 0.000 0.190 109 D C 2.424 178.751 176.300 0.045 0.000 0.997 109 D CA 1.801 55.872 54.000 0.119 0.000 0.833 109 D CB -0.669 40.218 40.800 0.145 0.000 0.961 109 D HN 0.341 nan 8.370 nan 0.000 0.447 110 G N -0.748 108.048 108.800 -0.006 0.000 2.422 110 G HA2 -0.283 3.678 3.960 0.000 0.000 0.218 110 G HA3 -0.283 3.678 3.960 0.000 0.000 0.218 110 G C 1.563 176.306 174.900 -0.262 0.000 1.146 110 G CA 0.775 45.643 45.100 -0.387 0.000 0.769 110 G HN 0.378 nan 8.290 nan 0.000 0.547 111 W N 1.745 122.877 121.300 -0.280 0.000 2.355 111 W HA 0.071 4.732 4.660 0.000 0.000 0.309 111 W C 2.740 179.142 176.519 -0.195 0.000 1.206 111 W CA 1.988 59.161 57.345 -0.286 0.000 1.284 111 W CB -0.325 28.899 29.460 -0.394 0.000 1.145 111 W HN 0.240 nan 8.180 nan 0.000 0.502 112 A N -0.222 122.564 122.820 -0.056 0.000 1.930 112 A HA -0.237 4.083 4.320 0.000 0.000 0.217 112 A C 1.880 179.344 177.584 -0.199 0.000 1.175 112 A CA 1.851 53.787 52.037 -0.169 0.000 0.627 112 A CB -0.816 18.186 19.000 0.003 0.000 0.815 112 A HN 0.515 nan 8.150 nan 0.000 0.443 113 Q N -1.265 118.443 119.800 -0.153 0.000 2.119 113 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 113 Q C 2.134 178.027 176.000 -0.179 0.000 0.972 113 Q CA 1.501 57.220 55.803 -0.140 0.000 0.847 113 Q CB -0.263 28.404 28.738 -0.118 0.000 0.903 113 Q HN 0.819 nan 8.270 nan 0.000 0.433 114 M N -0.470 118.985 119.600 -0.240 0.000 2.279 114 M HA -0.133 4.347 4.480 0.000 0.000 0.264 114 M C 0.996 177.155 176.300 -0.235 0.000 1.062 114 M CA 1.243 56.405 55.300 -0.230 0.000 1.099 114 M CB 0.148 32.599 32.600 -0.249 0.000 1.394 114 M HN 0.215 nan 8.290 nan 0.000 0.426 115 C N 1.272 120.386 119.300 -0.309 0.000 2.693 115 C HA 0.382 4.842 4.460 0.000 0.000 0.286 115 C C 1.444 176.310 174.990 -0.207 0.000 1.277 115 C CA 0.082 58.926 59.018 -0.291 0.000 1.705 115 C CB -1.397 26.080 27.740 -0.439 0.000 1.879 115 C HN 0.842 nan 8.230 nan 0.000 0.607 116 G N 1.487 110.187 108.800 -0.167 0.000 2.305 116 G HA2 -0.253 3.708 3.960 0.000 0.000 0.287 116 G HA3 -0.253 3.708 3.960 0.000 0.000 0.287 116 G C -0.349 174.485 174.900 -0.110 0.000 1.036 116 G CA 0.374 45.404 45.100 -0.116 0.000 0.887 116 G HN 0.566 nan 8.290 nan 0.000 0.505 117 L N -0.695 120.451 121.223 -0.129 0.000 2.409 117 L HA 0.531 4.871 4.340 0.000 0.000 0.262 117 L C -2.271 174.556 176.870 -0.072 0.000 0.992 117 L CA -2.745 52.025 54.840 -0.117 0.000 0.817 117 L CB 2.656 44.619 42.059 -0.161 0.000 1.350 117 L HN -0.175 nan 8.230 nan 0.000 0.411 118 P HA 0.003 nan 4.420 nan 0.000 0.268 118 P C 0.459 177.835 177.300 0.127 0.000 1.205 118 P CA -0.291 62.875 63.100 0.109 0.000 0.771 118 P CB 0.738 32.541 31.700 0.172 0.000 0.858 119 L N 4.366 125.756 121.223 0.278 0.000 2.079 119 L HA -0.204 4.136 4.340 0.000 0.000 0.210 119 L C 2.296 179.396 176.870 0.384 0.000 1.081 119 L CA 1.823 56.832 54.840 0.281 0.000 0.752 119 L CB -1.587 40.544 42.059 0.120 0.000 0.896 119 L HN 0.469 nan 8.230 nan 0.000 0.433 120 Y N -0.968 119.599 120.300 0.444 0.000 2.181 120 Y HA -0.201 4.350 4.550 0.000 0.000 0.288 120 Y C 2.293 178.245 175.900 0.087 0.000 1.146 120 Y CA 1.548 59.730 58.100 0.136 0.000 1.164 120 Y CB -1.024 37.341 38.460 -0.158 0.000 0.982 120 Y HN 0.290 nan 8.280 nan 0.000 0.515 121 Q N -0.274 119.118 119.800 -0.680 0.000 2.119 121 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 121 Q C 2.300 178.203 176.000 -0.162 0.000 0.972 121 Q CA 1.739 57.240 55.803 -0.502 0.000 0.847 121 Q CB -0.208 28.181 28.738 -0.582 0.000 0.903 121 Q HN 0.548 nan 8.270 nan 0.000 0.433 122 M N 0.387 119.941 119.600 -0.077 0.000 2.108 122 M HA -0.155 4.325 4.480 0.000 0.000 0.261 122 M C 1.556 177.958 176.300 0.169 0.000 1.066 122 M CA 1.622 56.921 55.300 -0.002 0.000 1.107 122 M CB 0.015 32.628 32.600 0.021 0.000 1.356 122 M HN 0.143 nan 8.290 nan 0.000 0.406 123 L N -2.346 119.005 121.223 0.214 0.000 2.418 123 L HA 0.202 4.542 4.340 0.000 0.000 0.218 123 L C 1.718 178.689 176.870 0.169 0.000 1.125 123 L CA 0.634 55.625 54.840 0.252 0.000 0.835 123 L CB -0.262 41.956 42.059 0.266 0.000 0.953 123 L HN 0.597 nan 8.230 nan 0.000 0.454 124 G N -2.251 106.614 108.800 0.109 0.000 3.758 124 G HA2 0.017 3.977 3.960 0.000 0.000 0.206 124 G HA3 0.017 3.977 3.960 0.000 0.000 0.206 124 G C 0.870 175.817 174.900 0.078 0.000 0.946 124 G CA -0.016 45.143 45.100 0.098 0.000 0.885 124 G HN 0.251 nan 8.290 nan 0.000 0.392 125 G N -0.186 108.663 108.800 0.080 0.000 2.246 125 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 125 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 125 G C 0.693 175.700 174.900 0.177 0.000 1.055 125 G CA 1.012 46.147 45.100 0.059 0.000 0.851 125 G HN 1.260 nan 8.290 nan 0.000 0.500 126 Y N 0.748 121.107 120.300 0.099 0.000 2.224 126 Y HA 0.036 4.586 4.550 0.000 0.000 0.289 126 Y C 1.715 177.652 175.900 0.061 0.000 1.146 126 Y CA 2.082 60.220 58.100 0.063 0.000 1.182 126 Y CB 0.273 38.758 38.460 0.042 0.000 0.983 126 Y HN 0.676 nan 8.280 nan 0.000 0.524 127 R N -1.047 119.521 120.500 0.114 0.000 2.564 127 R HA 0.269 4.609 4.340 0.000 0.000 0.284 127 R C -0.602 175.631 176.300 -0.111 0.000 1.031 127 R CA -0.502 55.579 56.100 -0.031 0.000 0.904 127 R CB 1.169 31.462 30.300 -0.012 0.000 1.199 127 R HN -0.098 nan 8.270 nan 0.000 0.443 128 D N 1.251 121.567 120.400 -0.139 0.000 2.277 128 D HA -0.033 4.607 4.640 0.000 0.000 0.208 128 D C 0.454 176.543 176.300 -0.352 0.000 0.962 128 D CA 1.582 55.432 54.000 -0.251 0.000 0.865 128 D CB 0.483 41.219 40.800 -0.108 0.000 0.939 128 D HN 0.750 nan 8.370 nan 0.000 0.510 129 T N -1.427 112.955 114.554 -0.286 0.000 2.865 129 T HA 0.679 5.029 4.350 0.000 0.000 0.294 129 T C -0.759 173.736 174.700 -0.343 0.000 1.119 129 T CA -1.016 60.904 62.100 -0.299 0.000 1.007 129 T CB 2.258 70.998 68.868 -0.213 0.000 1.225 129 T HN 0.015 nan 8.240 nan 0.000 0.515 130 L N -2.407 118.583 121.223 -0.389 0.000 2.653 130 L HA 0.758 5.098 4.340 0.000 0.000 0.257 130 L C -1.002 175.655 176.870 -0.355 0.000 0.969 130 L CA -1.069 53.439 54.840 -0.553 0.000 0.869 130 L CB 1.972 43.294 42.059 -1.229 0.000 1.439 130 L HN 0.916 nan 8.230 nan 0.000 0.414 131 E N 0.823 120.893 120.200 -0.216 0.000 2.146 131 E HA 0.442 4.792 4.350 0.000 0.000 0.282 131 E C -1.078 175.581 176.600 0.099 0.000 0.989 131 E CA -0.447 55.934 56.400 -0.031 0.000 0.799 131 E CB 1.452 31.169 29.700 0.030 0.000 1.088 131 E HN 0.802 nan 8.360 nan 0.000 0.397 132 T N 3.132 117.767 114.554 0.135 0.000 2.907 132 T HA 0.196 4.546 4.350 0.000 0.000 0.284 132 T C -0.279 174.596 174.700 0.292 0.000 1.004 132 T CA -0.801 61.430 62.100 0.218 0.000 1.063 132 T CB 0.853 69.900 68.868 0.300 0.000 0.992 132 T HN 0.597 nan 8.240 nan 0.000 0.483 133 D N 1.896 122.418 120.400 0.205 0.000 2.414 133 D HA 0.254 4.894 4.640 0.000 0.000 0.251 133 D C -0.960 175.468 176.300 0.214 0.000 1.252 133 D CA -0.211 53.928 54.000 0.231 0.000 0.999 133 D CB 0.253 41.119 40.800 0.110 0.000 1.093 133 D HN 0.608 nan 8.370 nan 0.000 0.515 134 Y N -1.705 118.591 120.300 -0.007 0.000 2.442 134 Y HA 0.357 4.908 4.550 0.000 0.000 0.344 134 Y C -0.731 175.086 175.900 -0.138 0.000 0.976 134 Y CA -0.890 57.030 58.100 -0.300 0.000 1.040 134 Y CB 2.328 40.261 38.460 -0.878 0.000 1.228 134 Y HN 0.339 nan 8.280 nan 0.000 0.451 135 T N 5.039 119.595 114.554 0.004 0.000 2.771 135 T HA 0.318 4.668 4.350 0.000 0.000 0.291 135 T C -0.697 174.224 174.700 0.368 0.000 0.954 135 T CA -0.447 61.750 62.100 0.161 0.000 1.045 135 T CB 0.632 69.586 68.868 0.144 0.000 0.917 135 T HN 0.340 nan 8.240 nan 0.000 0.484 136 V N 4.443 124.548 119.914 0.319 0.000 2.368 136 V HA 0.203 4.323 4.120 0.000 0.000 0.266 136 V C 0.679 176.855 176.094 0.137 0.000 1.045 136 V CA -0.527 61.947 62.300 0.290 0.000 0.899 136 V CB 0.843 32.768 31.823 0.169 0.000 1.006 136 V HN 0.965 nan 8.190 nan 0.000 0.470 137 S N 3.505 119.273 115.700 0.114 0.000 2.579 137 S HA 0.230 4.700 4.470 0.000 0.000 0.275 137 S C 0.305 174.871 174.600 -0.057 0.000 1.345 137 S CA -0.657 57.517 58.200 -0.045 0.000 1.031 137 S CB 1.312 64.468 63.200 -0.072 0.000 0.892 137 S HN 0.768 nan 8.310 nan 0.000 0.529 138 V N 2.337 122.183 119.914 -0.113 0.000 2.475 138 V HA 0.279 4.399 4.120 0.000 0.000 0.292 138 V C 0.385 176.446 176.094 -0.055 0.000 1.003 138 V CA -0.034 62.221 62.300 -0.075 0.000 1.120 138 V CB -0.948 30.822 31.823 -0.089 0.000 0.937 138 V HN 0.725 nan 8.190 nan 0.000 0.476 139 N N 2.258 120.941 118.700 -0.028 0.000 3.418 139 N HA 0.398 5.138 4.740 0.000 0.000 0.316 139 N C -0.383 175.122 175.510 -0.008 0.000 1.601 139 N CA -0.115 52.924 53.050 -0.018 0.000 0.805 139 N CB 1.968 40.445 38.487 -0.016 0.000 1.873 139 N HN 0.884 nan 8.380 nan 0.000 0.615 140 S N 0.489 116.186 115.700 -0.005 0.000 2.573 140 S HA 0.171 4.641 4.470 0.000 0.000 0.277 140 S C -1.803 172.794 174.600 -0.005 0.000 1.346 140 S CA -0.517 57.682 58.200 -0.002 0.000 1.034 140 S CB 1.114 64.313 63.200 -0.002 0.000 0.879 140 S HN 0.278 nan 8.310 nan 0.000 0.528 141 P HA -0.150 nan 4.420 nan 0.000 0.217 141 P C 1.346 178.639 177.300 -0.011 0.000 1.151 141 P CA 1.447 64.546 63.100 -0.002 0.000 0.849 141 P CB 0.070 31.772 31.700 0.002 0.000 0.787 142 E N -0.384 119.808 120.200 -0.013 0.000 2.072 142 E HA -0.184 4.166 4.350 0.000 0.000 0.190 142 E C 2.044 178.624 176.600 -0.032 0.000 0.982 142 E CA 1.098 57.486 56.400 -0.021 0.000 0.803 142 E CB -0.567 29.124 29.700 -0.016 0.000 0.755 142 E HN 0.245 nan 8.360 nan 0.000 0.453 143 E N -0.571 119.612 120.200 -0.030 0.000 2.110 143 E HA -0.194 4.156 4.350 0.000 0.000 0.193 143 E C 1.915 178.478 176.600 -0.062 0.000 0.988 143 E CA 1.326 57.701 56.400 -0.041 0.000 0.804 143 E CB -0.033 29.652 29.700 -0.025 0.000 0.745 143 E HN 0.303 nan 8.360 nan 0.000 0.458 144 M N -0.079 119.493 119.600 -0.046 0.000 2.156 144 M HA -0.062 4.418 4.480 0.000 0.000 0.264 144 M C 2.472 178.727 176.300 -0.074 0.000 1.067 144 M CA 1.301 56.571 55.300 -0.050 0.000 1.131 144 M CB -0.105 32.485 32.600 -0.017 0.000 1.368 144 M HN 0.194 nan 8.290 nan 0.000 0.416 145 A N 0.525 123.311 122.820 -0.056 0.000 1.933 145 A HA -0.057 4.264 4.320 0.000 0.000 0.218 145 A C 2.349 179.875 177.584 -0.097 0.000 1.175 145 A CA 1.956 53.958 52.037 -0.059 0.000 0.628 145 A CB -0.843 18.136 19.000 -0.036 0.000 0.814 145 A HN 0.497 nan 8.150 nan 0.000 0.444 146 A N -0.255 122.499 122.820 -0.109 0.000 1.929 146 A HA -0.105 4.215 4.320 0.000 0.000 0.216 146 A C 1.754 179.194 177.584 -0.240 0.000 1.176 146 A CA 1.703 53.660 52.037 -0.133 0.000 0.628 146 A CB -0.473 18.468 19.000 -0.098 0.000 0.816 146 A HN 0.422 nan 8.150 nan 0.000 0.444 147 D N 0.230 120.441 120.400 -0.316 0.000 2.144 147 D HA -0.045 4.595 4.640 0.000 0.000 0.199 147 D C 2.187 177.926 176.300 -0.936 0.000 0.984 147 D CA 1.484 55.083 54.000 -0.669 0.000 0.834 147 D CB -0.330 40.157 40.800 -0.521 0.000 0.955 147 D HN 0.414 nan 8.370 nan 0.000 0.465 148 A N 0.811 123.370 122.820 -0.434 0.000 1.930 148 A HA -0.162 4.158 4.320 0.000 0.000 0.217 148 A C 2.073 179.568 177.584 -0.149 0.000 1.175 148 A CA 1.177 53.082 52.037 -0.219 0.000 0.627 148 A CB -0.382 18.580 19.000 -0.063 0.000 0.815 148 A HN 0.149 nan 8.150 nan 0.000 0.443 149 E N -0.360 119.749 120.200 -0.152 0.000 2.077 149 E HA -0.223 4.127 4.350 0.000 0.000 0.193 149 E C 1.979 178.523 176.600 -0.094 0.000 0.989 149 E CA 1.198 57.545 56.400 -0.089 0.000 0.800 149 E CB -0.203 29.450 29.700 -0.080 0.000 0.746 149 E HN 0.630 nan 8.360 nan 0.000 0.452 150 N N 0.515 119.100 118.700 -0.192 0.000 2.120 150 N HA -0.186 4.555 4.740 0.000 0.000 0.188 150 N C 1.503 177.000 175.510 -0.022 0.000 1.024 150 N CA 1.508 54.472 53.050 -0.142 0.000 0.852 150 N CB -0.306 38.046 38.487 -0.225 0.000 1.003 150 N HN 0.334 nan 8.380 nan 0.000 0.424 151 Y N -0.596 119.605 120.300 -0.165 0.000 2.263 151 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 151 Y C 2.139 178.057 175.900 0.030 0.000 1.130 151 Y CA 0.009 57.958 58.100 -0.252 0.000 1.179 151 Y CB -0.096 38.105 38.460 -0.432 0.000 0.998 151 Y HN 0.080 nan 8.280 nan 0.000 0.532 152 L N 1.167 122.503 121.223 0.189 0.000 2.042 152 L HA -0.221 4.119 4.340 0.000 0.000 0.210 152 L C 1.983 178.935 176.870 0.136 0.000 1.076 152 L CA 1.821 56.761 54.840 0.167 0.000 0.749 152 L CB -0.567 41.550 42.059 0.095 0.000 0.893 152 L HN 0.015 nan 8.230 nan 0.000 0.432 153 K N -1.048 119.408 120.400 0.095 0.000 2.097 153 K HA -0.173 4.147 4.320 0.000 0.000 0.206 153 K C 2.059 178.718 176.600 0.098 0.000 1.049 153 K CA 1.491 57.821 56.287 0.071 0.000 0.933 153 K CB -0.161 32.362 32.500 0.039 0.000 0.717 153 K HN 0.509 nan 8.250 nan 0.000 0.442 154 Q N -0.884 119.012 119.800 0.160 0.000 2.369 154 Q HA -0.049 4.291 4.340 0.000 0.000 0.206 154 Q C 0.781 176.900 176.000 0.199 0.000 0.963 154 Q CA 1.031 56.960 55.803 0.211 0.000 0.894 154 Q CB 0.514 29.419 28.738 0.279 0.000 0.965 154 Q HN 0.586 nan 8.270 nan 0.000 0.475 155 G N -0.138 108.772 108.800 0.184 0.000 2.173 155 G HA2 -0.162 3.798 3.960 0.000 0.000 0.142 155 G HA3 -0.162 3.798 3.960 0.000 0.000 0.142 155 G C -0.486 174.346 174.900 -0.113 0.000 1.019 155 G CA -0.724 44.365 45.100 -0.018 0.000 0.699 155 G HN 0.147 nan 8.290 nan 0.000 0.495 156 F N 1.522 121.516 119.950 0.073 0.000 2.334 156 F HA 0.520 5.048 4.527 0.000 0.000 0.367 156 F C 1.320 177.175 175.800 0.092 0.000 1.115 156 F CA -0.421 57.639 58.000 0.100 0.000 1.116 156 F CB 1.726 40.809 39.000 0.139 0.000 1.230 156 F HN 0.055 nan 8.300 nan 0.000 0.484 157 Q N 1.327 121.236 119.800 0.181 0.000 2.246 157 Q HA 0.155 4.495 4.340 0.000 0.000 0.202 157 Q C -0.333 175.750 176.000 0.139 0.000 0.883 157 Q CA 0.282 56.166 55.803 0.135 0.000 0.952 157 Q CB 0.533 29.317 28.738 0.076 0.000 1.078 157 Q HN 0.586 nan 8.270 nan 0.000 0.493 158 T N 0.742 115.409 114.554 0.189 0.000 2.879 158 T HA 0.528 4.878 4.350 0.000 0.000 0.290 158 T C -0.767 174.052 174.700 0.198 0.000 0.993 158 T CA -0.412 61.786 62.100 0.162 0.000 0.975 158 T CB 1.147 70.100 68.868 0.142 0.000 0.981 158 T HN 0.049 nan 8.240 nan 0.000 0.439 159 L N 2.619 123.936 121.223 0.157 0.000 2.362 159 L HA 0.617 4.957 4.340 0.000 0.000 0.271 159 L C -0.108 176.833 176.870 0.119 0.000 1.002 159 L CA -1.084 53.857 54.840 0.168 0.000 0.818 159 L CB 2.354 44.519 42.059 0.177 0.000 1.298 159 L HN 0.413 nan 8.230 nan 0.000 0.420 160 K N 3.387 123.856 120.400 0.114 0.000 2.213 160 K HA 0.547 4.867 4.320 0.000 0.000 0.270 160 K C -1.120 175.531 176.600 0.087 0.000 1.002 160 K CA -0.533 55.798 56.287 0.074 0.000 0.868 160 K CB 0.977 33.505 32.500 0.046 0.000 1.093 160 K HN 0.396 nan 8.250 nan 0.000 0.454 161 I N 4.876 125.482 120.570 0.059 0.000 2.389 161 I HA 0.261 4.431 4.170 0.000 0.000 0.288 161 I C -0.199 175.925 176.117 0.013 0.000 0.999 161 I CA -0.943 60.389 61.300 0.052 0.000 1.129 161 I CB 1.327 39.361 38.000 0.056 0.000 1.288 161 I HN 0.538 nan 8.210 nan 0.000 0.444 162 K N 6.116 126.511 120.400 -0.007 0.000 2.297 162 K HA 0.502 4.822 4.320 0.000 0.000 0.286 162 K C -0.015 176.550 176.600 -0.058 0.000 1.053 162 K CA -0.139 56.110 56.287 -0.064 0.000 0.940 162 K CB 1.819 34.246 32.500 -0.121 0.000 1.019 162 K HN 0.569 nan 8.250 nan 0.000 0.475 163 V N -1.946 117.914 119.914 -0.091 0.000 3.084 163 V HA 0.833 4.954 4.120 0.000 0.000 0.311 163 V C 0.815 176.808 176.094 -0.169 0.000 1.311 163 V CA -0.175 62.095 62.300 -0.051 0.000 1.062 163 V CB 1.157 33.025 31.823 0.074 0.000 1.113 163 V HN 0.803 nan 8.190 nan 0.000 0.468 164 G N -0.099 108.645 108.800 -0.093 0.000 2.175 164 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 164 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 164 G C 0.766 175.637 174.900 -0.049 0.000 0.982 164 G CA 1.046 46.002 45.100 -0.240 0.000 0.641 164 G HN 1.191 nan 8.290 nan 0.000 0.527 165 K N 0.814 121.208 120.400 -0.011 0.000 1.980 165 K HA 0.052 4.372 4.320 0.000 0.000 0.208 165 K C 2.032 178.655 176.600 0.038 0.000 1.043 165 K CA 2.160 58.444 56.287 -0.005 0.000 0.938 165 K CB -0.094 32.390 32.500 -0.025 0.000 0.724 165 K HN 0.591 nan 8.250 nan 0.000 0.438 166 D N -0.404 120.031 120.400 0.057 0.000 2.825 166 D HA 0.041 4.681 4.640 0.000 0.000 0.249 166 D C -0.378 175.975 176.300 0.088 0.000 1.286 166 D CA -0.253 53.782 54.000 0.059 0.000 1.168 166 D CB -0.277 40.546 40.800 0.038 0.000 0.926 166 D HN 0.316 nan 8.370 nan 0.000 0.216 167 D N -1.191 119.254 120.400 0.075 0.000 2.269 167 D HA 0.227 4.867 4.640 0.000 0.000 0.244 167 D C 0.644 176.985 176.300 0.069 0.000 0.992 167 D CA -0.756 53.284 54.000 0.067 0.000 0.894 167 D CB 1.483 42.303 40.800 0.033 0.000 1.248 167 D HN 0.043 nan 8.370 nan 0.000 0.468 168 I N 0.959 121.543 120.570 0.023 0.000 2.286 168 I HA -0.206 3.964 4.170 0.000 0.000 0.248 168 I C 2.218 178.309 176.117 -0.043 0.000 1.115 168 I CA 1.271 62.541 61.300 -0.050 0.000 1.392 168 I CB -1.222 36.662 38.000 -0.194 0.000 1.065 168 I HN 0.732 nan 8.210 nan 0.000 0.418 169 A N -0.128 122.673 122.820 -0.031 0.000 1.883 169 A HA -0.227 4.093 4.320 0.000 0.000 0.217 169 A C 2.335 179.919 177.584 0.001 0.000 1.186 169 A CA 2.506 54.529 52.037 -0.023 0.000 0.624 169 A CB -1.123 17.866 19.000 -0.018 0.000 0.822 169 A HN 0.427 nan 8.150 nan 0.000 0.444 170 T N 0.212 114.777 114.554 0.019 0.000 2.788 170 T HA -0.119 4.231 4.350 0.000 0.000 0.268 170 T C 1.467 176.195 174.700 0.047 0.000 1.044 170 T CA 1.418 63.535 62.100 0.029 0.000 1.139 170 T CB -0.389 68.499 68.868 0.032 0.000 0.867 170 T HN 0.475 nan 8.240 nan 0.000 0.454 171 D N 1.031 121.478 120.400 0.079 0.000 2.097 171 D HA -0.014 4.626 4.640 0.000 0.000 0.195 171 D C 2.123 178.474 176.300 0.086 0.000 0.989 171 D CA 0.802 54.874 54.000 0.121 0.000 0.827 171 D CB -0.312 40.640 40.800 0.253 0.000 0.966 171 D HN 0.353 nan 8.370 nan 0.000 0.456 172 I N 1.493 122.090 120.570 0.044 0.000 2.163 172 I HA -0.298 3.872 4.170 0.000 0.000 0.243 172 I C 2.551 178.681 176.117 0.022 0.000 1.085 172 I CA 1.268 62.579 61.300 0.019 0.000 1.347 172 I CB -0.223 37.766 38.000 -0.018 0.000 1.044 172 I HN -0.074 nan 8.210 nan 0.000 0.408 173 A N 0.546 123.376 122.820 0.017 0.000 1.972 173 A HA -0.221 4.100 4.320 0.000 0.000 0.219 173 A C 2.340 179.935 177.584 0.019 0.000 1.169 173 A CA 1.586 53.632 52.037 0.014 0.000 0.635 173 A CB -0.552 18.453 19.000 0.010 0.000 0.810 173 A HN 0.327 nan 8.150 nan 0.000 0.446 174 R N -0.473 120.044 120.500 0.029 0.000 2.073 174 R HA -0.056 4.284 4.340 0.000 0.000 0.234 174 R C 1.868 178.186 176.300 0.031 0.000 1.134 174 R CA 1.557 57.674 56.100 0.028 0.000 0.952 174 R CB -0.321 30.002 30.300 0.038 0.000 0.850 174 R HN 0.460 nan 8.270 nan 0.000 0.433 175 I N 1.032 121.627 120.570 0.042 0.000 2.439 175 I HA -0.192 3.978 4.170 0.000 0.000 0.251 175 I C 2.196 178.331 176.117 0.030 0.000 1.139 175 I CA 1.289 62.615 61.300 0.043 0.000 1.438 175 I CB -1.110 36.926 38.000 0.059 0.000 1.085 175 I HN 0.245 nan 8.210 nan 0.000 0.427 176 Q N 0.523 120.337 119.800 0.022 0.000 2.084 176 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 176 Q C 2.136 178.142 176.000 0.011 0.000 0.978 176 Q CA 1.539 57.351 55.803 0.014 0.000 0.844 176 Q CB -0.140 28.603 28.738 0.009 0.000 0.898 176 Q HN 0.435 nan 8.270 nan 0.000 0.426 177 E N 0.838 121.044 120.200 0.010 0.000 2.107 177 E HA -0.051 4.299 4.350 0.000 0.000 0.191 177 E C 1.880 178.482 176.600 0.003 0.000 0.982 177 E CA 0.630 57.032 56.400 0.004 0.000 0.809 177 E CB -0.179 29.521 29.700 0.001 0.000 0.756 177 E HN 0.302 nan 8.360 nan 0.000 0.459 178 I N 0.160 120.734 120.570 0.008 0.000 2.202 178 I HA -0.242 3.928 4.170 0.000 0.000 0.242 178 I C 2.634 178.759 176.117 0.014 0.000 1.091 178 I CA 0.766 62.071 61.300 0.008 0.000 1.368 178 I CB -0.258 37.752 38.000 0.018 0.000 1.058 178 I HN 0.047 nan 8.210 nan 0.000 0.410 179 R N 1.714 122.226 120.500 0.019 0.000 2.097 179 R HA -0.230 4.110 4.340 0.000 0.000 0.236 179 R C 2.299 178.608 176.300 0.015 0.000 1.135 179 R CA 2.256 58.369 56.100 0.021 0.000 0.934 179 R CB -0.613 29.699 30.300 0.021 0.000 0.846 179 R HN 0.491 nan 8.270 nan 0.000 0.431 180 K N -0.197 120.210 120.400 0.010 0.000 2.147 180 K HA -0.159 4.161 4.320 0.000 0.000 0.205 180 K C 2.113 178.715 176.600 0.005 0.000 1.049 180 K CA 1.566 57.857 56.287 0.007 0.000 0.936 180 K CB -0.209 32.294 32.500 0.005 0.000 0.722 180 K HN -0.086 nan 8.250 nan 0.000 0.446 181 R N 0.643 121.144 120.500 0.002 0.000 2.153 181 R HA 0.065 4.406 4.340 0.000 0.000 0.218 181 R C 1.817 178.117 176.300 0.000 0.000 1.072 181 R CA 0.699 56.797 56.100 -0.003 0.000 0.990 181 R CB 0.002 30.295 30.300 -0.011 0.000 0.889 181 R HN 0.160 nan 8.270 nan 0.000 0.452 182 V N -1.005 118.914 119.914 0.007 0.000 2.949 182 V HA 0.381 4.502 4.120 0.000 0.000 0.245 182 V C 0.666 176.773 176.094 0.021 0.000 1.086 182 V CA 1.287 63.596 62.300 0.015 0.000 1.097 182 V CB 0.611 32.449 31.823 0.025 0.000 0.762 182 V HN 0.641 nan 8.190 nan 0.000 0.470 183 G N -0.931 107.881 108.800 0.019 0.000 2.371 183 G HA2 -0.065 3.895 3.960 0.000 0.000 0.663 183 G HA3 -0.065 3.895 3.960 0.000 0.000 0.663 183 G C 0.194 175.107 174.900 0.022 0.000 1.311 183 G CA 0.101 45.212 45.100 0.019 0.000 0.985 183 G HN -0.004 nan 8.290 nan 0.000 0.566 184 S N -0.823 114.889 115.700 0.020 0.000 2.556 184 S HA 0.437 4.907 4.470 0.000 0.000 0.216 184 S C 2.061 176.675 174.600 0.024 0.000 0.970 184 S CA 1.430 59.643 58.200 0.020 0.000 0.912 184 S CB -0.143 63.067 63.200 0.016 0.000 0.790 184 S HN 1.653 nan 8.310 nan 0.000 0.504 185 A N 0.681 123.516 122.820 0.026 0.000 2.063 185 A HA 0.385 4.705 4.320 0.000 0.000 0.211 185 A C 1.002 178.607 177.584 0.036 0.000 1.177 185 A CA 0.281 52.335 52.037 0.028 0.000 0.759 185 A CB -0.350 18.664 19.000 0.025 0.000 0.857 185 A HN 0.503 nan 8.150 nan 0.000 0.468 186 V N -0.290 119.650 119.914 0.043 0.000 2.924 186 V HA 0.298 4.418 4.120 0.000 0.000 0.305 186 V C -0.295 175.833 176.094 0.056 0.000 1.073 186 V CA -0.758 61.576 62.300 0.057 0.000 1.098 186 V CB 0.645 32.511 31.823 0.070 0.000 1.000 186 V HN 0.303 nan 8.190 nan 0.000 0.484 187 K N 5.008 125.447 120.400 0.065 0.000 2.258 187 K HA 0.489 4.809 4.320 0.000 0.000 0.284 187 K C -0.868 175.771 176.600 0.065 0.000 1.051 187 K CA -0.333 55.989 56.287 0.058 0.000 0.923 187 K CB 1.309 33.844 32.500 0.058 0.000 1.046 187 K HN 0.657 nan 8.250 nan 0.000 0.474 188 L N 4.136 125.392 121.223 0.055 0.000 2.280 188 L HA 0.398 4.738 4.340 0.000 0.000 0.287 188 L C 0.163 177.062 176.870 0.049 0.000 1.023 188 L CA -0.569 54.306 54.840 0.058 0.000 0.819 188 L CB 1.166 43.257 42.059 0.055 0.000 1.212 188 L HN 0.422 nan 8.230 nan 0.000 0.420 189 R N 3.481 124.010 120.500 0.049 0.000 2.393 189 R HA 0.632 4.973 4.340 0.000 0.000 0.310 189 R C -0.910 175.410 176.300 0.033 0.000 0.968 189 R CA -0.614 55.505 56.100 0.033 0.000 0.867 189 R CB 1.561 31.875 30.300 0.022 0.000 1.124 189 R HN 0.481 nan 8.270 nan 0.000 0.450 190 L N 1.817 123.055 121.223 0.026 0.000 2.334 190 L HA 0.431 4.771 4.340 0.000 0.000 0.272 190 L C -0.591 176.257 176.870 -0.036 0.000 1.020 190 L CA -0.620 54.228 54.840 0.013 0.000 0.812 190 L CB 1.807 43.897 42.059 0.052 0.000 1.264 190 L HN 0.604 nan 8.230 nan 0.000 0.439 191 D N 0.718 121.070 120.400 -0.079 0.000 2.386 191 D HA 0.398 5.038 4.640 0.000 0.000 0.247 191 D C 0.250 176.411 176.300 -0.232 0.000 1.336 191 D CA -0.362 53.562 54.000 -0.127 0.000 0.976 191 D CB 1.970 42.725 40.800 -0.075 0.000 1.257 191 D HN 0.568 nan 8.370 nan 0.000 0.570 192 A N 3.530 126.117 122.820 -0.389 0.000 2.169 192 A HA 0.031 4.352 4.320 0.000 0.000 0.212 192 A C 0.933 178.246 177.584 -0.451 0.000 1.153 192 A CA 0.080 51.710 52.037 -0.679 0.000 0.756 192 A CB -0.295 17.941 19.000 -1.272 0.000 0.813 192 A HN 0.676 nan 8.150 nan 0.000 0.471 193 N N 0.003 118.542 118.700 -0.269 0.000 2.705 193 N HA -0.236 4.505 4.740 0.000 0.000 0.255 193 N C -0.114 175.310 175.510 -0.143 0.000 1.008 193 N CA 1.325 54.277 53.050 -0.164 0.000 0.742 193 N CB -1.455 36.954 38.487 -0.129 0.000 0.906 193 N HN 0.774 nan 8.380 nan 0.000 0.541 194 Q N -4.214 115.498 119.800 -0.146 0.000 2.416 194 Q HA -0.234 4.106 4.340 0.000 0.000 0.235 194 Q C 1.244 177.217 176.000 -0.045 0.000 0.773 194 Q CA 1.317 57.086 55.803 -0.055 0.000 1.286 194 Q CB -1.760 26.991 28.738 0.021 0.000 1.556 194 Q HN 0.629 nan 8.270 nan 0.000 0.650 195 G N -1.153 107.534 108.800 -0.188 0.000 2.712 195 G HA2 -0.018 3.943 3.960 0.000 0.000 0.212 195 G HA3 -0.018 3.943 3.960 0.000 0.000 0.212 195 G C -0.057 174.896 174.900 0.089 0.000 1.142 195 G CA 0.095 45.126 45.100 -0.115 0.000 0.789 195 G HN 0.169 nan 8.290 nan 0.000 0.535 196 W N 0.549 121.866 121.300 0.028 0.000 2.639 196 W HA 0.649 5.309 4.660 0.000 0.000 0.347 196 W C 0.270 176.806 176.519 0.028 0.000 1.067 196 W CA -2.019 55.339 57.345 0.022 0.000 1.218 196 W CB 0.667 30.137 29.460 0.017 0.000 1.393 196 W HN -0.163 nan 8.180 nan 0.000 0.557 197 R N 1.655 122.304 120.500 0.249 0.000 2.637 197 R HA 0.149 4.489 4.340 0.000 0.000 0.269 197 R C -1.332 175.051 176.300 0.139 0.000 1.089 197 R CA -1.230 54.959 56.100 0.148 0.000 1.177 197 R CB 0.062 30.412 30.300 0.083 0.000 1.091 197 R HN 0.061 nan 8.270 nan 0.000 0.540 198 P HA -0.212 nan 4.420 nan 0.000 0.214 198 P C 0.610 177.937 177.300 0.046 0.000 1.163 198 P CA 1.523 64.672 63.100 0.082 0.000 0.889 198 P CB 0.182 31.919 31.700 0.061 0.000 0.790 199 K N -0.459 119.953 120.400 0.020 0.000 2.097 199 K HA -0.141 4.179 4.320 0.000 0.000 0.205 199 K C 2.150 178.720 176.600 -0.050 0.000 1.050 199 K CA 1.012 57.293 56.287 -0.011 0.000 0.938 199 K CB -0.334 32.160 32.500 -0.011 0.000 0.718 199 K HN 0.222 nan 8.250 nan 0.000 0.442 200 E N 0.611 120.776 120.200 -0.057 0.000 2.033 200 E HA -0.243 4.107 4.350 0.000 0.000 0.199 200 E C 1.984 178.412 176.600 -0.287 0.000 1.011 200 E CA 1.433 57.740 56.400 -0.154 0.000 0.815 200 E CB -0.094 29.536 29.700 -0.116 0.000 0.755 200 E HN 0.296 nan 8.360 nan 0.000 0.451 201 A N 0.486 123.197 122.820 -0.183 0.000 1.892 201 A HA -0.216 4.104 4.320 0.000 0.000 0.218 201 A C 2.457 179.952 177.584 -0.149 0.000 1.188 201 A CA 1.901 53.837 52.037 -0.168 0.000 0.631 201 A CB -0.933 18.249 19.000 0.303 0.000 0.822 201 A HN 0.212 nan 8.150 nan 0.000 0.447 202 V N -0.341 119.537 119.914 -0.060 0.000 2.237 202 V HA -0.263 3.857 4.120 0.000 0.000 0.245 202 V C 2.769 178.815 176.094 -0.080 0.000 1.046 202 V CA 2.588 64.865 62.300 -0.039 0.000 1.007 202 V CB -1.432 30.381 31.823 -0.016 0.000 0.638 202 V HN 0.645 nan 8.190 nan 0.000 0.445 203 T N 0.611 115.102 114.554 -0.104 0.000 2.624 203 T HA -0.281 4.069 4.350 0.000 0.000 0.268 203 T C 2.011 176.623 174.700 -0.148 0.000 1.041 203 T CA 2.017 64.050 62.100 -0.112 0.000 1.159 203 T CB -0.577 68.222 68.868 -0.116 0.000 0.863 203 T HN 0.591 nan 8.240 nan 0.000 0.434 204 A N 0.654 123.323 122.820 -0.250 0.000 1.902 204 A HA 0.021 4.341 4.320 0.000 0.000 0.217 204 A C 2.320 179.783 177.584 -0.201 0.000 1.181 204 A CA 1.195 53.048 52.037 -0.307 0.000 0.623 204 A CB -0.709 17.910 19.000 -0.635 0.000 0.818 204 A HN 0.542 nan 8.150 nan 0.000 0.443 205 I N -1.120 119.353 120.570 -0.160 0.000 2.353 205 I HA -0.182 3.988 4.170 0.000 0.000 0.248 205 I C 2.676 178.777 176.117 -0.027 0.000 1.119 205 I CA 0.762 62.038 61.300 -0.041 0.000 1.417 205 I CB -0.230 37.788 38.000 0.030 0.000 1.078 205 I HN 0.247 nan 8.210 nan 0.000 0.421 206 R N 0.663 121.138 120.500 -0.042 0.000 2.092 206 R HA -0.130 4.210 4.340 0.000 0.000 0.231 206 R C 2.223 178.505 176.300 -0.030 0.000 1.119 206 R CA 0.933 57.015 56.100 -0.029 0.000 0.970 206 R CB -0.280 30.001 30.300 -0.032 0.000 0.864 206 R HN 0.347 nan 8.270 nan 0.000 0.440 207 K N 0.497 120.869 120.400 -0.046 0.000 2.057 207 K HA -0.042 4.278 4.320 0.000 0.000 0.206 207 K C 2.131 178.716 176.600 -0.024 0.000 1.050 207 K CA 1.231 57.495 56.287 -0.039 0.000 0.935 207 K CB 0.040 32.507 32.500 -0.054 0.000 0.715 207 K HN 0.107 nan 8.250 nan 0.000 0.439 208 M N 0.125 119.713 119.600 -0.020 0.000 2.229 208 M HA -0.143 4.337 4.480 0.000 0.000 0.264 208 M C 1.690 177.994 176.300 0.006 0.000 1.063 208 M CA 1.442 56.742 55.300 0.000 0.000 1.114 208 M CB -0.128 32.482 32.600 0.016 0.000 1.387 208 M HN 0.147 nan 8.290 nan 0.000 0.420 209 E N 0.580 120.782 120.200 0.003 0.000 2.028 209 E HA -0.181 4.170 4.350 0.000 0.000 0.191 209 E C 1.506 178.107 176.600 0.002 0.000 0.988 209 E CA 1.137 57.541 56.400 0.006 0.000 0.799 209 E CB -0.005 29.698 29.700 0.004 0.000 0.755 209 E HN 0.438 nan 8.360 nan 0.000 0.447 210 D N 0.143 120.540 120.400 -0.004 0.000 2.224 210 D HA -0.062 4.578 4.640 0.000 0.000 0.205 210 D C 1.458 177.756 176.300 -0.003 0.000 0.965 210 D CA 0.789 54.786 54.000 -0.005 0.000 0.852 210 D CB -0.006 40.788 40.800 -0.009 0.000 0.947 210 D HN 0.120 nan 8.370 nan 0.000 0.494 211 A N 0.021 122.840 122.820 -0.003 0.000 2.238 211 A HA 0.380 4.700 4.320 0.000 0.000 0.208 211 A C 1.663 179.250 177.584 0.004 0.000 1.177 211 A CA 0.867 52.903 52.037 -0.001 0.000 0.804 211 A CB -0.314 18.684 19.000 -0.002 0.000 0.823 211 A HN 0.207 nan 8.150 nan 0.000 0.482 212 G N -0.629 108.174 108.800 0.006 0.000 2.198 212 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 212 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 212 G C 0.605 175.512 174.900 0.012 0.000 1.042 212 G CA 0.476 45.581 45.100 0.008 0.000 0.791 212 G HN 0.477 nan 8.290 nan 0.000 0.502 213 L N -0.010 121.222 121.223 0.015 0.000 2.395 213 L HA 0.291 4.631 4.340 0.000 0.000 0.218 213 L C 2.109 178.994 176.870 0.025 0.000 1.130 213 L CA 0.720 55.572 54.840 0.020 0.000 0.826 213 L CB -0.290 41.783 42.059 0.024 0.000 0.941 213 L HN 1.127 nan 8.230 nan 0.000 0.451 214 G N 1.817 110.631 108.800 0.023 0.000 2.353 214 G HA2 -0.230 3.730 3.960 0.000 0.000 0.294 214 G HA3 -0.230 3.730 3.960 0.000 0.000 0.294 214 G C -0.030 174.888 174.900 0.030 0.000 1.077 214 G CA -0.401 44.714 45.100 0.024 0.000 1.098 214 G HN 0.120 nan 8.290 nan 0.000 0.511 215 I N 0.719 121.310 120.570 0.034 0.000 2.471 215 I HA 0.119 4.289 4.170 0.000 0.000 0.286 215 I C 1.454 177.591 176.117 0.034 0.000 1.079 215 I CA 0.000 61.325 61.300 0.041 0.000 1.398 215 I CB 1.150 39.182 38.000 0.054 0.000 1.403 215 I HN 0.610 nan 8.210 nan 0.000 0.530 216 E N 6.469 126.687 120.200 0.031 0.000 2.072 216 E HA -0.107 4.243 4.350 0.000 0.000 0.191 216 E C -0.253 176.357 176.600 0.016 0.000 0.985 216 E CA 1.079 57.492 56.400 0.022 0.000 0.801 216 E CB 0.415 30.127 29.700 0.021 0.000 0.750 216 E HN 0.609 nan 8.360 nan 0.000 0.452 217 L N -4.220 117.015 121.223 0.020 0.000 2.947 217 L HA 0.485 4.825 4.340 0.000 0.000 0.267 217 L C -1.519 175.366 176.870 0.024 0.000 1.004 217 L CA -1.112 53.737 54.840 0.015 0.000 0.937 217 L CB 1.822 43.878 42.059 -0.005 0.000 1.496 217 L HN -0.328 nan 8.230 nan 0.000 0.409 218 V N 0.616 120.545 119.914 0.025 0.000 2.482 218 V HA 0.451 4.571 4.120 0.000 0.000 0.295 218 V C -0.489 175.598 176.094 -0.012 0.000 1.026 218 V CA -0.349 61.966 62.300 0.024 0.000 0.856 218 V CB 1.574 33.453 31.823 0.092 0.000 1.001 218 V HN 0.816 nan 8.190 nan 0.000 0.424 219 E N 3.065 123.236 120.200 -0.049 0.000 2.316 219 E HA 0.255 4.605 4.350 0.000 0.000 0.275 219 E C 0.001 176.545 176.600 -0.093 0.000 1.029 219 E CA -0.355 56.005 56.400 -0.065 0.000 0.871 219 E CB 0.592 30.249 29.700 -0.073 0.000 1.022 219 E HN 0.615 nan 8.360 nan 0.000 0.418 220 Q N 2.589 122.351 119.800 -0.064 0.000 2.429 220 Q HA -0.186 4.154 4.340 0.000 0.000 0.365 220 Q C -1.909 174.029 176.000 -0.103 0.000 1.384 220 Q CA 0.153 55.918 55.803 -0.063 0.000 1.089 220 Q CB -0.387 28.312 28.738 -0.065 0.000 1.264 220 Q HN 0.398 nan 8.270 nan 0.000 0.342 221 P HA -0.145 nan 4.420 nan 0.000 0.215 221 P C 0.584 177.889 177.300 0.008 0.000 1.153 221 P CA 1.822 64.902 63.100 -0.032 0.000 0.853 221 P CB -0.042 31.784 31.700 0.211 0.000 0.788 222 V N -4.400 115.546 119.914 0.052 0.000 3.096 222 V HA 0.523 4.643 4.120 0.000 0.000 0.319 222 V C 0.232 176.377 176.094 0.086 0.000 1.103 222 V CA -1.472 60.888 62.300 0.099 0.000 1.016 222 V CB 0.644 32.539 31.823 0.120 0.000 1.090 222 V HN -0.039 nan 8.190 nan 0.000 0.449 223 H N 1.962 121.050 119.070 0.029 0.000 3.115 223 H HA 0.074 4.630 4.556 0.000 0.000 0.324 223 H C 1.529 176.872 175.328 0.025 0.000 1.007 223 H CA 1.258 57.319 56.048 0.022 0.000 1.385 223 H CB 0.962 30.739 29.762 0.026 0.000 1.351 223 H HN 0.871 nan 8.280 nan 0.000 0.592 224 K N 2.631 122.729 120.400 -0.504 0.000 2.152 224 K HA -0.150 4.170 4.320 0.000 0.000 0.206 224 K C 0.380 176.824 176.600 -0.260 0.000 1.048 224 K CA 1.847 57.949 56.287 -0.308 0.000 0.933 224 K CB 0.255 32.605 32.500 -0.249 0.000 0.721 224 K HN 0.515 nan 8.250 nan 0.000 0.447 225 D N 1.038 121.207 120.400 -0.385 0.000 2.339 225 D HA -0.039 4.601 4.640 0.000 0.000 0.217 225 D C -0.206 176.106 176.300 0.021 0.000 1.050 225 D CA 0.546 54.486 54.000 -0.100 0.000 0.856 225 D CB 0.071 40.865 40.800 -0.010 0.000 0.922 225 D HN 0.227 nan 8.370 nan 0.000 0.518 226 D N 0.914 121.345 120.400 0.051 0.000 2.631 226 D HA 0.035 4.675 4.640 0.000 0.000 0.227 226 D C 1.272 177.600 176.300 0.048 0.000 1.146 226 D CA -0.306 53.744 54.000 0.083 0.000 1.009 226 D CB 0.101 40.981 40.800 0.133 0.000 1.057 226 D HN -0.185 nan 8.370 nan 0.000 0.509 227 L N 2.035 123.277 121.223 0.032 0.000 2.046 227 L HA -0.074 4.266 4.340 0.000 0.000 0.208 227 L C 2.404 179.291 176.870 0.030 0.000 1.077 227 L CA 1.693 56.548 54.840 0.026 0.000 0.747 227 L CB -1.000 41.073 42.059 0.023 0.000 0.896 227 L HN 0.408 nan 8.230 nan 0.000 0.432 228 A N -0.718 122.121 122.820 0.033 0.000 1.940 228 A HA -0.139 4.181 4.320 0.000 0.000 0.219 228 A C 2.381 179.985 177.584 0.034 0.000 1.176 228 A CA 1.798 53.853 52.037 0.030 0.000 0.631 228 A CB -1.222 17.796 19.000 0.030 0.000 0.814 228 A HN 0.462 nan 8.150 nan 0.000 0.446 229 G N -0.847 107.979 108.800 0.044 0.000 2.430 229 G HA2 0.035 3.995 3.960 0.000 0.000 0.216 229 G HA3 0.035 3.995 3.960 0.000 0.000 0.216 229 G C 1.417 176.350 174.900 0.054 0.000 1.146 229 G CA 0.906 46.037 45.100 0.052 0.000 0.793 229 G HN 0.423 nan 8.290 nan 0.000 0.537 230 L N 0.812 122.063 121.223 0.048 0.000 2.056 230 L HA 0.134 4.474 4.340 0.000 0.000 0.207 230 L C 2.648 179.539 176.870 0.035 0.000 1.078 230 L CA 2.156 57.021 54.840 0.043 0.000 0.749 230 L CB -0.497 41.580 42.059 0.030 0.000 0.901 230 L HN 0.213 nan 8.230 nan 0.000 0.433 231 K N -0.377 120.039 120.400 0.027 0.000 2.044 231 K HA -0.298 4.022 4.320 0.000 0.000 0.210 231 K C 2.310 178.924 176.600 0.023 0.000 1.049 231 K CA 2.097 58.396 56.287 0.020 0.000 0.927 231 K CB -0.167 32.343 32.500 0.016 0.000 0.713 231 K HN 0.279 nan 8.250 nan 0.000 0.443 232 K N 0.117 120.534 120.400 0.029 0.000 2.026 232 K HA -0.134 4.186 4.320 0.000 0.000 0.208 232 K C 1.818 178.436 176.600 0.032 0.000 1.048 232 K CA 1.670 57.974 56.287 0.028 0.000 0.929 232 K CB -0.013 32.505 32.500 0.030 0.000 0.713 232 K HN 0.024 nan 8.250 nan 0.000 0.439 233 V N 0.808 120.749 119.914 0.045 0.000 2.255 233 V HA -0.277 3.843 4.120 0.000 0.000 0.247 233 V C 2.241 178.361 176.094 0.043 0.000 1.051 233 V CA 2.413 64.746 62.300 0.055 0.000 1.018 233 V CB -1.002 30.875 31.823 0.089 0.000 0.641 233 V HN 0.459 nan 8.190 nan 0.000 0.445 234 T N -0.154 114.422 114.554 0.037 0.000 2.653 234 T HA -0.243 4.107 4.350 0.000 0.000 0.268 234 T C 1.650 176.361 174.700 0.018 0.000 1.035 234 T CA 2.056 64.171 62.100 0.025 0.000 1.154 234 T CB -0.428 68.450 68.868 0.017 0.000 0.862 234 T HN 0.495 nan 8.240 nan 0.000 0.441 235 D N 0.626 121.036 120.400 0.016 0.000 2.194 235 D HA 0.131 4.772 4.640 0.000 0.000 0.204 235 D C 1.911 178.217 176.300 0.010 0.000 0.964 235 D CA 0.761 54.767 54.000 0.010 0.000 0.846 235 D CB -0.187 40.619 40.800 0.009 0.000 0.962 235 D HN 0.424 nan 8.370 nan 0.000 0.490 236 A N 0.079 122.907 122.820 0.013 0.000 2.308 236 A HA 0.221 4.541 4.320 0.000 0.000 0.217 236 A C 0.963 178.553 177.584 0.009 0.000 1.216 236 A CA 0.291 52.334 52.037 0.009 0.000 0.864 236 A CB -0.163 18.842 19.000 0.009 0.000 0.902 236 A HN 0.253 nan 8.150 nan 0.000 0.499 237 T N -4.331 110.231 114.554 0.014 0.000 2.926 237 T HA 0.510 4.860 4.350 0.000 0.000 0.289 237 T C -0.359 174.349 174.700 0.013 0.000 1.054 237 T CA -0.468 61.641 62.100 0.015 0.000 1.015 237 T CB 1.560 70.444 68.868 0.027 0.000 1.167 237 T HN -0.019 nan 8.240 nan 0.000 0.526 238 D N 0.346 120.754 120.400 0.013 0.000 2.369 238 D HA 0.159 4.799 4.640 0.000 0.000 0.211 238 D C 0.059 176.367 176.300 0.014 0.000 1.077 238 D CA 0.267 54.274 54.000 0.011 0.000 0.842 238 D CB 0.411 41.216 40.800 0.008 0.000 0.947 238 D HN 0.532 nan 8.370 nan 0.000 0.509 239 T N 2.801 117.368 114.554 0.021 0.000 2.806 239 T HA 0.333 4.683 4.350 0.000 0.000 0.290 239 T C -2.495 172.220 174.700 0.025 0.000 0.966 239 T CA -1.439 60.677 62.100 0.027 0.000 1.060 239 T CB 1.927 70.820 68.868 0.041 0.000 0.927 239 T HN -0.152 nan 8.240 nan 0.000 0.485 240 P HA 0.165 nan 4.420 nan 0.000 0.265 240 P C -0.725 176.584 177.300 0.015 0.000 1.193 240 P CA -0.275 62.830 63.100 0.009 0.000 0.765 240 P CB 0.331 32.030 31.700 -0.001 0.000 0.823 241 I N 3.764 124.341 120.570 0.011 0.000 2.406 241 I HA 0.403 4.573 4.170 0.000 0.000 0.290 241 I C 0.126 176.241 176.117 -0.004 0.000 0.999 241 I CA -0.688 60.620 61.300 0.014 0.000 1.124 241 I CB 1.175 39.191 38.000 0.025 0.000 1.289 241 I HN 0.385 nan 8.210 nan 0.000 0.441 242 M N 5.512 125.103 119.600 -0.014 0.000 2.149 242 M HA 0.648 5.129 4.480 0.000 0.000 0.342 242 M C -0.307 175.976 176.300 -0.028 0.000 1.068 242 M CA -0.522 54.761 55.300 -0.028 0.000 0.991 242 M CB 1.489 34.063 32.600 -0.043 0.000 1.596 242 M HN 0.712 nan 8.290 nan 0.000 0.439 243 A N 3.541 126.347 122.820 -0.023 0.000 2.401 243 A HA 0.303 4.624 4.320 0.000 0.000 0.259 243 A C -0.240 177.326 177.584 -0.030 0.000 1.103 243 A CA -0.170 51.856 52.037 -0.018 0.000 0.789 243 A CB 0.401 19.398 19.000 -0.006 0.000 1.035 243 A HN 0.968 nan 8.150 nan 0.000 0.491 244 D N 0.517 120.897 120.400 -0.033 0.000 3.000 244 D HA 0.030 4.670 4.640 0.000 0.000 0.190 244 D C 1.294 177.568 176.300 -0.044 0.000 1.503 244 D CA 0.467 54.433 54.000 -0.057 0.000 1.496 244 D CB -0.294 40.465 40.800 -0.069 0.000 1.163 244 D HN 0.463 nan 8.370 nan 0.000 0.231 245 E N 0.161 120.357 120.200 -0.007 0.000 2.268 245 E HA 0.039 4.389 4.350 0.000 0.000 0.195 245 E C 1.890 178.616 176.600 0.210 0.000 0.995 245 E CA 0.661 57.129 56.400 0.112 0.000 0.836 245 E CB 0.033 29.794 29.700 0.101 0.000 0.763 245 E HN 0.057 nan 8.360 nan 0.000 0.491 246 S N -0.160 115.590 115.700 0.082 0.000 2.442 246 S HA -0.034 4.436 4.470 0.000 0.000 0.236 246 S C 0.502 175.173 174.600 0.119 0.000 1.007 246 S CA 0.495 58.733 58.200 0.064 0.000 0.965 246 S CB 0.280 63.491 63.200 0.019 0.000 0.773 246 S HN -0.021 nan 8.310 nan 0.000 0.504 247 V N 2.013 122.014 119.914 0.146 0.000 2.398 247 V HA 0.362 4.482 4.120 0.000 0.000 0.282 247 V C -0.355 175.847 176.094 0.180 0.000 1.014 247 V CA -0.440 61.948 62.300 0.146 0.000 0.838 247 V CB 1.040 32.900 31.823 0.061 0.000 1.018 247 V HN 0.194 nan 8.190 nan 0.000 0.432 248 F N 1.598 121.538 119.950 -0.016 0.000 2.343 248 F HA 0.143 4.671 4.527 0.000 0.000 0.286 248 F C 1.713 177.504 175.800 -0.015 0.000 1.057 248 F CA 0.859 58.849 58.000 -0.017 0.000 1.365 248 F CB 0.035 39.021 39.000 -0.024 0.000 1.114 248 F HN 0.527 nan 8.300 nan 0.000 0.545 249 T N -2.710 111.964 114.554 0.200 0.000 2.952 249 T HA 0.344 4.695 4.350 0.000 0.000 0.286 249 T C -2.042 172.708 174.700 0.085 0.000 1.024 249 T CA -2.134 60.029 62.100 0.105 0.000 1.029 249 T CB 1.884 70.791 68.868 0.065 0.000 1.094 249 T HN -0.285 nan 8.240 nan 0.000 0.515 250 P HA -0.110 nan 4.420 nan 0.000 0.216 250 P C 1.611 178.977 177.300 0.111 0.000 1.150 250 P CA 0.817 63.969 63.100 0.086 0.000 0.843 250 P CB 0.079 31.822 31.700 0.071 0.000 0.787 251 R N 0.271 120.814 120.500 0.073 0.000 2.075 251 R HA -0.110 4.230 4.340 0.000 0.000 0.232 251 R C 2.249 178.615 176.300 0.110 0.000 1.126 251 R CA 1.778 57.917 56.100 0.064 0.000 0.963 251 R CB -1.306 28.999 30.300 0.009 0.000 0.858 251 R HN 0.187 nan 8.270 nan 0.000 0.435 252 Q N -0.813 119.041 119.800 0.090 0.000 2.224 252 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 252 Q C 1.951 178.015 176.000 0.107 0.000 0.970 252 Q CA 1.423 57.281 55.803 0.092 0.000 0.865 252 Q CB -0.063 28.726 28.738 0.086 0.000 0.922 252 Q HN 0.448 nan 8.270 nan 0.000 0.445 253 A N 0.376 123.266 122.820 0.116 0.000 1.873 253 A HA -0.187 4.133 4.320 0.000 0.000 0.215 253 A C 1.832 179.484 177.584 0.113 0.000 1.186 253 A CA 1.004 53.099 52.037 0.097 0.000 0.616 253 A CB -0.845 18.210 19.000 0.092 0.000 0.823 253 A HN 0.468 nan 8.150 nan 0.000 0.442 254 F N 0.597 120.558 119.950 0.019 0.000 2.154 254 F HA -0.215 4.312 4.527 0.000 0.000 0.301 254 F C 2.237 178.045 175.800 0.013 0.000 1.087 254 F CA 2.212 60.221 58.000 0.015 0.000 1.274 254 F CB 0.031 39.041 39.000 0.016 0.000 1.009 254 F HN 0.318 nan 8.300 nan 0.000 0.485 255 E N -0.127 120.216 120.200 0.238 0.000 2.046 255 E HA -0.120 4.230 4.350 0.000 0.000 0.190 255 E C 2.201 178.825 176.600 0.039 0.000 0.982 255 E CA 1.368 57.855 56.400 0.144 0.000 0.800 255 E CB -0.517 29.260 29.700 0.129 0.000 0.756 255 E HN 0.233 nan 8.360 nan 0.000 0.449 256 V N 0.673 120.605 119.914 0.029 0.000 2.343 256 V HA -0.250 3.870 4.120 0.000 0.000 0.247 256 V C 2.367 178.439 176.094 -0.037 0.000 1.051 256 V CA 1.623 63.925 62.300 0.002 0.000 1.036 256 V CB -0.440 31.390 31.823 0.011 0.000 0.654 256 V HN 0.284 nan 8.190 nan 0.000 0.451 257 L N -0.376 120.801 121.223 -0.077 0.000 2.056 257 L HA -0.191 4.149 4.340 0.000 0.000 0.207 257 L C 2.653 179.421 176.870 -0.170 0.000 1.078 257 L CA 1.829 56.591 54.840 -0.129 0.000 0.749 257 L CB -0.635 41.320 42.059 -0.174 0.000 0.901 257 L HN 0.396 nan 8.230 nan 0.000 0.433 258 Q N 0.207 119.867 119.800 -0.233 0.000 2.119 258 Q HA -0.191 4.150 4.340 0.000 0.000 0.201 258 Q C 1.941 177.886 176.000 -0.092 0.000 0.972 258 Q CA 2.145 57.817 55.803 -0.219 0.000 0.847 258 Q CB 0.010 28.606 28.738 -0.237 0.000 0.903 258 Q HN 0.589 nan 8.270 nan 0.000 0.433 259 T N -2.556 111.966 114.554 -0.053 0.000 3.081 259 T HA 0.137 4.487 4.350 0.000 0.000 0.255 259 T C 0.302 174.987 174.700 -0.026 0.000 1.113 259 T CA 0.208 62.294 62.100 -0.024 0.000 1.082 259 T CB -0.104 68.762 68.868 -0.003 0.000 0.939 259 T HN 0.416 nan 8.240 nan 0.000 0.506 260 R N 0.553 121.029 120.500 -0.040 0.000 3.336 260 R HA -0.134 4.207 4.340 0.000 0.000 0.260 260 R C 0.762 177.053 176.300 -0.016 0.000 1.032 260 R CA 0.497 56.578 56.100 -0.032 0.000 0.693 260 R CB -2.545 27.738 30.300 -0.029 0.000 1.134 260 R HN 0.371 nan 8.270 nan 0.000 0.433 261 S N -0.755 114.938 115.700 -0.012 0.000 2.527 261 S HA 0.254 4.724 4.470 0.000 0.000 0.222 261 S C 0.715 175.316 174.600 0.001 0.000 0.985 261 S CA 0.620 58.820 58.200 -0.000 0.000 0.921 261 S CB 0.559 63.762 63.200 0.005 0.000 0.772 261 S HN 0.663 nan 8.310 nan 0.000 0.529 262 A N 0.153 122.969 122.820 -0.007 0.000 2.610 262 A HA 0.565 4.886 4.320 0.000 0.000 0.291 262 A C -0.635 176.941 177.584 -0.014 0.000 1.086 262 A CA -0.599 51.435 52.037 -0.006 0.000 0.677 262 A CB 0.533 19.529 19.000 -0.006 0.000 1.278 262 A HN 0.047 nan 8.150 nan 0.000 0.414 263 D N -0.358 120.034 120.400 -0.013 0.000 2.338 263 D HA 0.234 4.874 4.640 0.000 0.000 0.208 263 D C 0.156 176.440 176.300 -0.028 0.000 0.997 263 D CA 1.150 55.139 54.000 -0.019 0.000 0.880 263 D CB 0.387 41.179 40.800 -0.013 0.000 0.980 263 D HN 0.420 nan 8.370 nan 0.000 0.509 264 L N 0.164 121.369 121.223 -0.030 0.000 2.359 264 L HA 0.529 4.869 4.340 0.000 0.000 0.256 264 L C -0.876 175.971 176.870 -0.039 0.000 1.026 264 L CA -0.851 53.965 54.840 -0.041 0.000 0.828 264 L CB 2.893 44.922 42.059 -0.051 0.000 1.406 264 L HN -0.298 nan 8.230 nan 0.000 0.413 265 I N 1.174 121.717 120.570 -0.045 0.000 2.499 265 I HA 0.287 4.457 4.170 0.000 0.000 0.288 265 I C -0.810 175.276 176.117 -0.052 0.000 1.048 265 I CA -0.496 60.781 61.300 -0.037 0.000 1.062 265 I CB 2.087 40.076 38.000 -0.019 0.000 1.238 265 I HN 0.531 nan 8.210 nan 0.000 0.426 266 N N 7.851 126.517 118.700 -0.057 0.000 2.408 266 N HA 0.402 5.142 4.740 0.000 0.000 0.257 266 N C -1.113 174.362 175.510 -0.058 0.000 1.064 266 N CA -0.086 52.922 53.050 -0.070 0.000 0.952 266 N CB 0.910 39.348 38.487 -0.082 0.000 1.093 266 N HN 0.495 nan 8.380 nan 0.000 0.490 267 I N 3.064 123.618 120.570 -0.026 0.000 2.354 267 I HA 0.279 4.449 4.170 0.000 0.000 0.292 267 I C 0.237 176.354 176.117 0.001 0.000 0.989 267 I CA -0.590 60.710 61.300 -0.000 0.000 1.188 267 I CB 1.235 39.294 38.000 0.098 0.000 1.342 267 I HN 0.236 nan 8.210 nan 0.000 0.457 268 K N 5.545 125.906 120.400 -0.064 0.000 2.318 268 K HA 0.493 4.813 4.320 0.000 0.000 0.249 268 K C 0.540 177.094 176.600 -0.077 0.000 0.942 268 K CA -0.790 55.466 56.287 -0.051 0.000 0.808 268 K CB 2.603 35.036 32.500 -0.110 0.000 1.189 268 K HN 0.518 nan 8.250 nan 0.000 0.428 269 L N 1.572 122.765 121.223 -0.050 0.000 2.156 269 L HA -0.123 4.217 4.340 0.000 0.000 0.208 269 L C 1.930 178.763 176.870 -0.061 0.000 1.095 269 L CA 0.970 55.762 54.840 -0.081 0.000 0.770 269 L CB -0.300 41.718 42.059 -0.069 0.000 0.914 269 L HN 0.725 nan 8.230 nan 0.000 0.439 270 M N 0.140 119.708 119.600 -0.053 0.000 2.117 270 M HA -0.163 4.317 4.480 0.000 0.000 0.262 270 M C 2.172 178.449 176.300 -0.039 0.000 1.065 270 M CA 1.664 56.944 55.300 -0.034 0.000 1.114 270 M CB -0.839 31.745 32.600 -0.027 0.000 1.361 270 M HN 0.194 nan 8.290 nan 0.000 0.408 271 K N 0.137 120.441 120.400 -0.161 0.000 2.026 271 K HA -0.032 4.289 4.320 0.000 0.000 0.208 271 K C 1.830 178.445 176.600 0.025 0.000 1.048 271 K CA 1.514 57.645 56.287 -0.260 0.000 0.929 271 K CB -0.243 31.791 32.500 -0.778 0.000 0.713 271 K HN 0.285 nan 8.250 nan 0.000 0.439 272 A N 0.632 123.429 122.820 -0.038 0.000 2.238 272 A HA 0.174 4.494 4.320 0.000 0.000 0.208 272 A C 1.243 178.827 177.584 0.001 0.000 1.177 272 A CA 0.682 52.716 52.037 -0.006 0.000 0.804 272 A CB -0.476 18.485 19.000 -0.066 0.000 0.823 272 A HN 0.435 nan 8.150 nan 0.000 0.482 273 G N -1.697 107.110 108.800 0.011 0.000 2.305 273 G HA2 0.224 4.184 3.960 0.000 0.000 0.287 273 G HA3 0.224 4.184 3.960 0.000 0.000 0.287 273 G C 1.146 176.043 174.900 -0.005 0.000 1.036 273 G CA 0.843 45.949 45.100 0.009 0.000 0.887 273 G HN 2.322 nan 8.290 nan 0.000 0.505 274 G N -1.700 107.077 108.800 -0.038 0.000 2.316 274 G HA2 0.162 4.122 3.960 0.000 0.000 0.349 274 G HA3 0.162 4.122 3.960 0.000 0.000 0.349 274 G C 0.645 175.444 174.900 -0.168 0.000 1.274 274 G CA -0.094 44.974 45.100 -0.053 0.000 1.018 274 G HN 0.769 nan 8.290 nan 0.000 0.486 275 I N 1.193 121.633 120.570 -0.217 0.000 2.333 275 I HA -0.054 4.116 4.170 0.000 0.000 0.246 275 I C 3.111 179.001 176.117 -0.378 0.000 1.106 275 I CA 2.082 63.073 61.300 -0.515 0.000 1.411 275 I CB -0.253 37.249 38.000 -0.831 0.000 1.082 275 I HN 0.698 nan 8.210 nan 0.000 0.420 276 S N 1.013 116.676 115.700 -0.061 0.000 2.365 276 S HA -0.170 4.300 4.470 0.000 0.000 0.225 276 S C 2.161 176.746 174.600 -0.024 0.000 1.039 276 S CA 1.503 59.732 58.200 0.047 0.000 1.033 276 S CB -1.286 62.006 63.200 0.152 0.000 0.887 276 S HN 0.465 nan 8.310 nan 0.000 0.447 277 G N 0.879 109.651 108.800 -0.048 0.000 2.421 277 G HA2 0.243 4.203 3.960 0.000 0.000 0.217 277 G HA3 0.243 4.203 3.960 0.000 0.000 0.217 277 G C 1.685 176.535 174.900 -0.083 0.000 1.143 277 G CA 0.670 45.748 45.100 -0.036 0.000 0.784 277 G HN 0.807 nan 8.290 nan 0.000 0.541 278 A N 0.930 123.615 122.820 -0.226 0.000 1.902 278 A HA -0.045 4.275 4.320 0.000 0.000 0.217 278 A C 2.123 179.599 177.584 -0.179 0.000 1.181 278 A CA 1.984 53.826 52.037 -0.324 0.000 0.623 278 A CB -0.462 18.083 19.000 -0.759 0.000 0.818 278 A HN 0.461 nan 8.150 nan 0.000 0.443 279 E N -0.131 119.924 120.200 -0.241 0.000 2.150 279 E HA -0.198 4.152 4.350 0.000 0.000 0.193 279 E C 1.851 178.543 176.600 0.152 0.000 0.985 279 E CA 1.309 57.817 56.400 0.179 0.000 0.814 279 E CB -0.076 29.719 29.700 0.159 0.000 0.752 279 E HN 0.631 nan 8.360 nan 0.000 0.466 280 K N -0.008 120.435 120.400 0.073 0.000 2.103 280 K HA -0.057 4.263 4.320 0.000 0.000 0.204 280 K C 2.072 178.726 176.600 0.091 0.000 1.052 280 K CA 0.995 57.331 56.287 0.082 0.000 0.945 280 K CB 0.029 32.568 32.500 0.065 0.000 0.722 280 K HN 0.161 nan 8.250 nan 0.000 0.443 281 I N 1.635 122.254 120.570 0.082 0.000 2.163 281 I HA -0.313 3.857 4.170 0.000 0.000 0.240 281 I C 2.395 178.565 176.117 0.087 0.000 1.081 281 I CA 1.093 62.441 61.300 0.081 0.000 1.353 281 I CB -0.398 37.640 38.000 0.062 0.000 1.054 281 I HN 0.287 nan 8.210 nan 0.000 0.407 282 N N 1.285 120.062 118.700 0.129 0.000 2.094 282 N HA -0.244 4.496 4.740 0.000 0.000 0.191 282 N C 1.894 177.445 175.510 0.068 0.000 1.023 282 N CA 1.849 54.966 53.050 0.111 0.000 0.857 282 N CB 0.063 38.662 38.487 0.187 0.000 1.013 282 N HN 0.386 nan 8.380 nan 0.000 0.426 283 A N 1.041 123.914 122.820 0.087 0.000 1.897 283 A HA -0.040 4.280 4.320 0.000 0.000 0.215 283 A C 2.355 179.969 177.584 0.050 0.000 1.181 283 A CA 0.926 53.001 52.037 0.064 0.000 0.620 283 A CB -0.448 18.600 19.000 0.081 0.000 0.821 283 A HN 0.338 nan 8.150 nan 0.000 0.443 284 M N -0.467 119.171 119.600 0.063 0.000 2.117 284 M HA -0.166 4.314 4.480 0.000 0.000 0.262 284 M C 2.508 178.813 176.300 0.009 0.000 1.065 284 M CA 1.459 56.790 55.300 0.052 0.000 1.114 284 M CB -0.352 32.300 32.600 0.086 0.000 1.361 284 M HN 0.497 nan 8.290 nan 0.000 0.408 285 A N -0.182 122.644 122.820 0.010 0.000 1.902 285 A HA -0.223 4.097 4.320 0.000 0.000 0.217 285 A C 1.957 179.528 177.584 -0.022 0.000 1.181 285 A CA 1.953 53.982 52.037 -0.013 0.000 0.623 285 A CB -0.799 18.197 19.000 -0.007 0.000 0.818 285 A HN 0.570 nan 8.150 nan 0.000 0.443 286 E N -0.098 120.094 120.200 -0.014 0.000 2.085 286 E HA -0.157 4.193 4.350 0.000 0.000 0.194 286 E C 2.070 178.657 176.600 -0.021 0.000 0.994 286 E CA 1.076 57.462 56.400 -0.024 0.000 0.801 286 E CB -0.264 29.422 29.700 -0.024 0.000 0.743 286 E HN 0.536 nan 8.360 nan 0.000 0.453 287 A N -0.028 122.786 122.820 -0.011 0.000 2.070 287 A HA -0.161 4.159 4.320 0.000 0.000 0.220 287 A C 2.150 179.719 177.584 -0.025 0.000 1.159 287 A CA 1.261 53.292 52.037 -0.011 0.000 0.656 287 A CB -0.434 18.568 19.000 0.003 0.000 0.800 287 A HN 0.486 nan 8.150 nan 0.000 0.453 288 C N -1.761 117.517 119.300 -0.037 0.000 2.791 288 C HA 0.477 4.938 4.460 0.000 0.000 0.270 288 C C 1.901 176.867 174.990 -0.041 0.000 1.257 288 C CA 0.167 59.154 59.018 -0.050 0.000 1.699 288 C CB -0.842 26.855 27.740 -0.073 0.000 1.904 288 C HN 1.058 nan 8.230 nan 0.000 0.603 289 G N 0.747 109.526 108.800 -0.035 0.000 2.136 289 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 289 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 289 G C -0.060 174.819 174.900 -0.036 0.000 0.989 289 G CA 0.302 45.382 45.100 -0.033 0.000 0.682 289 G HN 0.391 nan 8.290 nan 0.000 0.522 290 V N 1.021 120.911 119.914 -0.039 0.000 2.347 290 V HA 0.426 4.547 4.120 0.000 0.000 0.280 290 V C 0.554 176.620 176.094 -0.047 0.000 1.021 290 V CA -0.657 61.618 62.300 -0.041 0.000 0.847 290 V CB 1.504 33.303 31.823 -0.040 0.000 0.990 290 V HN 0.404 nan 8.190 nan 0.000 0.444 291 E N 2.650 122.816 120.200 -0.056 0.000 2.319 291 E HA 0.450 4.800 4.350 0.000 0.000 0.268 291 E C -0.884 175.666 176.600 -0.084 0.000 1.050 291 E CA -0.405 55.949 56.400 -0.076 0.000 0.878 291 E CB 1.385 31.035 29.700 -0.084 0.000 1.066 291 E HN 0.679 nan 8.360 nan 0.000 0.406 292 C N 2.075 121.310 119.300 -0.107 0.000 2.562 292 C HA 0.553 5.013 4.460 0.000 0.000 0.332 292 C C -0.115 174.759 174.990 -0.193 0.000 1.201 292 C CA -0.737 58.215 59.018 -0.109 0.000 1.803 292 C CB 0.943 28.650 27.740 -0.055 0.000 2.328 292 C HN 0.753 nan 8.230 nan 0.000 0.500 293 M N 1.709 121.197 119.600 -0.186 0.000 2.508 293 M HA 0.715 5.195 4.480 0.000 0.000 0.327 293 M C -1.402 174.790 176.300 -0.180 0.000 1.160 293 M CA -0.213 54.922 55.300 -0.275 0.000 0.980 293 M CB 1.255 33.713 32.600 -0.236 0.000 1.693 293 M HN 0.516 nan 8.290 nan 0.000 0.452 294 V N 3.928 123.720 119.914 -0.204 0.000 2.459 294 V HA 0.842 4.962 4.120 0.000 0.000 0.295 294 V C 0.375 176.374 176.094 -0.158 0.000 1.029 294 V CA -0.327 61.977 62.300 0.006 0.000 0.874 294 V CB 1.158 33.172 31.823 0.319 0.000 0.985 294 V HN 1.058 nan 8.190 nan 0.000 0.438 295 G N 2.714 111.505 108.800 -0.014 0.000 3.247 295 G HA2 0.873 4.833 3.960 0.000 0.000 0.226 295 G HA3 0.873 4.833 3.960 0.000 0.000 0.226 295 G C -0.528 174.475 174.900 0.171 0.000 1.220 295 G CA 0.130 45.206 45.100 -0.040 0.000 0.875 295 G HN 1.110 nan 8.290 nan 0.000 0.606 296 S N -1.755 113.991 115.700 0.077 0.000 2.636 296 S HA 0.600 5.070 4.470 0.000 0.000 0.268 296 S C -0.572 174.014 174.600 -0.024 0.000 1.159 296 S CA -0.759 57.477 58.200 0.060 0.000 0.815 296 S CB 1.235 64.507 63.200 0.121 0.000 1.130 296 S HN 0.506 nan 8.310 nan 0.000 0.471 297 M N 1.059 120.638 119.600 -0.036 0.000 2.012 297 M HA 0.445 4.925 4.480 0.000 0.000 0.248 297 M C 0.227 176.453 176.300 -0.124 0.000 1.238 297 M CA -0.822 54.439 55.300 -0.064 0.000 0.980 297 M CB -0.552 32.029 32.600 -0.032 0.000 1.346 297 M HN 0.655 nan 8.290 nan 0.000 0.511 298 I N 1.940 122.409 120.570 -0.168 0.000 2.691 298 I HA 0.014 4.184 4.170 0.000 0.000 0.288 298 I C 0.253 176.316 176.117 -0.090 0.000 1.143 298 I CA 0.648 61.824 61.300 -0.206 0.000 1.364 298 I CB -1.674 36.202 38.000 -0.207 0.000 1.435 298 I HN 0.531 nan 8.210 nan 0.000 0.551 299 E N 3.136 123.292 120.200 -0.072 0.000 2.393 299 E HA 0.426 4.777 4.350 0.000 0.000 0.273 299 E C 0.033 176.638 176.600 0.007 0.000 0.918 299 E CA -0.780 55.612 56.400 -0.014 0.000 0.773 299 E CB 2.068 31.764 29.700 -0.006 0.000 1.275 299 E HN 0.596 nan 8.360 nan 0.000 0.451 300 T N -1.738 112.851 114.554 0.059 0.000 2.793 300 T HA 0.152 4.502 4.350 0.000 0.000 0.299 300 T C 1.066 175.813 174.700 0.078 0.000 1.038 300 T CA -0.251 61.913 62.100 0.106 0.000 0.948 300 T CB 0.756 69.772 68.868 0.247 0.000 1.231 300 T HN 0.507 nan 8.240 nan 0.000 0.538 301 K N -0.737 119.737 120.400 0.122 0.000 2.288 301 K HA -0.005 4.315 4.320 0.000 0.000 0.201 301 K C 2.064 178.617 176.600 -0.079 0.000 1.048 301 K CA 0.589 56.916 56.287 0.067 0.000 0.956 301 K CB -0.375 32.201 32.500 0.128 0.000 0.746 301 K HN 0.485 nan 8.250 nan 0.000 0.461 302 L N 0.498 121.586 121.223 -0.225 0.000 1.994 302 L HA -0.044 4.296 4.340 0.000 0.000 0.208 302 L C 2.050 178.785 176.870 -0.225 0.000 1.071 302 L CA 2.391 56.956 54.840 -0.458 0.000 0.745 302 L CB -1.121 40.386 42.059 -0.919 0.000 0.892 302 L HN 0.203 nan 8.230 nan 0.000 0.431 303 G N -0.376 108.348 108.800 -0.127 0.000 2.408 303 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 303 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 303 G C 1.469 176.311 174.900 -0.096 0.000 1.150 303 G CA 0.823 45.878 45.100 -0.075 0.000 0.776 303 G HN 0.368 nan 8.290 nan 0.000 0.542 304 I N 1.613 122.118 120.570 -0.109 0.000 2.315 304 I HA -0.073 4.097 4.170 0.000 0.000 0.248 304 I C 2.864 178.788 176.117 -0.321 0.000 1.117 304 I CA 1.065 62.233 61.300 -0.219 0.000 1.404 304 I CB -1.401 36.534 38.000 -0.108 0.000 1.071 304 I HN 0.068 nan 8.210 nan 0.000 0.419 305 T N 1.205 115.643 114.554 -0.193 0.000 2.708 305 T HA -0.119 4.231 4.350 0.000 0.000 0.266 305 T C 2.057 176.725 174.700 -0.055 0.000 1.037 305 T CA 1.596 63.620 62.100 -0.127 0.000 1.146 305 T CB -0.292 68.508 68.868 -0.113 0.000 0.865 305 T HN 0.430 nan 8.240 nan 0.000 0.435 306 A N 1.431 124.193 122.820 -0.096 0.000 1.902 306 A HA 0.122 4.442 4.320 0.000 0.000 0.217 306 A C 2.636 180.220 177.584 -0.000 0.000 1.181 306 A CA 1.920 53.926 52.037 -0.052 0.000 0.623 306 A CB -1.131 17.838 19.000 -0.053 0.000 0.818 306 A HN 0.507 nan 8.150 nan 0.000 0.443 307 A N -0.166 122.605 122.820 -0.081 0.000 1.877 307 A HA 0.146 4.467 4.320 0.000 0.000 0.216 307 A C 2.517 180.055 177.584 -0.077 0.000 1.186 307 A CA 2.212 54.228 52.037 -0.034 0.000 0.620 307 A CB -1.048 17.902 19.000 -0.083 0.000 0.822 307 A HN 1.085 nan 8.150 nan 0.000 0.443 308 A N -1.570 120.965 122.820 -0.475 0.000 1.930 308 A HA -0.162 4.158 4.320 0.000 0.000 0.217 308 A C 2.051 179.581 177.584 -0.090 0.000 1.175 308 A CA 1.443 53.221 52.037 -0.433 0.000 0.627 308 A CB -0.937 17.685 19.000 -0.630 0.000 0.815 308 A HN 0.699 nan 8.150 nan 0.000 0.443 309 H N -2.168 116.853 119.070 -0.082 0.000 2.352 309 H HA -0.165 4.391 4.556 0.000 0.000 0.299 309 H C 1.991 177.406 175.328 0.145 0.000 1.097 309 H CA 2.124 58.204 56.048 0.053 0.000 1.311 309 H CB -0.280 29.535 29.762 0.089 0.000 1.377 309 H HN 0.628 nan 8.280 nan 0.000 0.504 310 F N 1.322 121.356 119.950 0.139 0.000 2.146 310 F HA -0.073 4.454 4.527 0.000 0.000 0.298 310 F C 2.540 178.430 175.800 0.150 0.000 1.096 310 F CA 1.206 59.266 58.000 0.100 0.000 1.275 310 F CB -0.429 38.584 39.000 0.022 0.000 1.008 310 F HN 0.042 nan 8.300 nan 0.000 0.480 311 A N 0.436 123.246 122.820 -0.016 0.000 1.969 311 A HA 0.057 4.377 4.320 0.000 0.000 0.218 311 A C 2.315 179.977 177.584 0.130 0.000 1.169 311 A CA 1.391 53.453 52.037 0.041 0.000 0.635 311 A CB -1.455 17.892 19.000 0.578 0.000 0.810 311 A HN 0.503 nan 8.150 nan 0.000 0.445 312 A N 0.140 122.995 122.820 0.059 0.000 2.119 312 A HA 0.058 4.378 4.320 0.000 0.000 0.216 312 A C 2.327 179.983 177.584 0.121 0.000 1.152 312 A CA 1.701 53.741 52.037 0.005 0.000 0.708 312 A CB -0.619 18.235 19.000 -0.243 0.000 0.805 312 A HN 0.877 nan 8.150 nan 0.000 0.460 313 S N -0.812 114.937 115.700 0.082 0.000 2.470 313 S HA 0.085 4.555 4.470 0.000 0.000 0.225 313 S C 0.675 175.312 174.600 0.062 0.000 1.006 313 S CA 0.183 58.456 58.200 0.122 0.000 0.934 313 S CB 0.056 63.317 63.200 0.103 0.000 0.778 313 S HN 0.274 nan 8.310 nan 0.000 0.517 314 K N 1.272 121.625 120.400 -0.077 0.000 2.207 314 K HA 0.394 4.714 4.320 0.000 0.000 0.255 314 K C 0.574 177.023 176.600 -0.253 0.000 0.941 314 K CA -0.679 55.516 56.287 -0.152 0.000 0.825 314 K CB 1.641 33.997 32.500 -0.240 0.000 1.119 314 K HN 0.151 nan 8.250 nan 0.000 0.430 315 R N 1.425 121.618 120.500 -0.511 0.000 2.092 315 R HA -0.132 4.208 4.340 0.000 0.000 0.231 315 R C 1.214 177.279 176.300 -0.392 0.000 1.119 315 R CA 1.748 57.318 56.100 -0.883 0.000 0.970 315 R CB 0.012 29.717 30.300 -0.993 0.000 0.864 315 R HN 0.571 nan 8.270 nan 0.000 0.440 316 N N 0.135 118.681 118.700 -0.257 0.000 2.512 316 N HA -0.010 4.730 4.740 0.000 0.000 0.183 316 N C -0.274 175.141 175.510 -0.159 0.000 1.073 316 N CA 0.431 53.381 53.050 -0.166 0.000 0.911 316 N CB 0.120 38.538 38.487 -0.115 0.000 0.964 316 N HN 0.200 nan 8.380 nan 0.000 0.447 317 I N 0.883 121.345 120.570 -0.181 0.000 2.281 317 I HA 0.083 4.253 4.170 0.000 0.000 0.293 317 I C 0.793 176.745 176.117 -0.275 0.000 1.085 317 I CA -0.155 61.007 61.300 -0.229 0.000 1.257 317 I CB 0.946 38.814 38.000 -0.219 0.000 1.430 317 I HN 0.131 nan 8.210 nan 0.000 0.489 318 T N 2.222 116.562 114.554 -0.357 0.000 3.044 318 T HA 0.348 4.698 4.350 0.000 0.000 0.260 318 T C 0.701 175.093 174.700 -0.514 0.000 1.019 318 T CA -0.268 61.670 62.100 -0.270 0.000 0.921 318 T CB 0.253 69.051 68.868 -0.116 0.000 1.053 318 T HN 0.420 nan 8.240 nan 0.000 0.533 319 R N -0.115 119.803 120.500 -0.970 0.000 2.808 319 R HA 0.719 5.059 4.340 0.000 0.000 0.272 319 R C -1.866 173.621 176.300 -1.356 0.000 0.995 319 R CA -0.828 54.724 56.100 -0.913 0.000 0.917 319 R CB 1.772 31.841 30.300 -0.385 0.000 1.217 319 R HN 0.198 nan 8.270 nan 0.000 0.471 320 F N -0.121 119.685 119.950 -0.240 0.000 2.574 320 F HA 0.260 4.787 4.527 0.000 0.000 0.313 320 F C -0.536 174.894 175.800 -0.617 0.000 1.130 320 F CA -0.940 56.737 58.000 -0.538 0.000 0.936 320 F CB 2.105 40.913 39.000 -0.321 0.000 1.219 320 F HN 0.368 nan 8.300 nan 0.000 0.445 321 D N 2.882 122.756 120.400 -0.877 0.000 2.443 321 D HA 0.342 4.982 4.640 0.000 0.000 0.281 321 D C -1.237 174.827 176.300 -0.393 0.000 1.210 321 D CA -0.046 53.678 54.000 -0.459 0.000 0.875 321 D CB -0.010 40.617 40.800 -0.289 0.000 1.125 321 D HN 0.439 nan 8.370 nan 0.000 0.503 322 F N 1.507 121.496 119.950 0.065 0.000 2.679 322 F HA 0.208 4.735 4.527 0.000 0.000 0.354 322 F C 0.907 176.754 175.800 0.078 0.000 1.423 322 F CA -0.623 57.416 58.000 0.064 0.000 1.141 322 F CB 0.856 39.907 39.000 0.085 0.000 1.168 322 F HN 0.117 nan 8.300 nan 0.000 0.530 323 D N -0.082 120.331 120.400 0.022 0.000 2.389 323 D HA 0.059 4.699 4.640 0.000 0.000 0.206 323 D C 1.870 177.957 176.300 -0.354 0.000 1.055 323 D CA 0.422 54.248 54.000 -0.289 0.000 0.856 323 D CB -0.054 40.276 40.800 -0.784 0.000 0.957 323 D HN 0.251 nan 8.370 nan 0.000 0.509 324 A N 2.003 124.688 122.820 -0.225 0.000 1.917 324 A HA -0.116 4.205 4.320 0.000 0.000 0.219 324 A C -0.052 177.427 177.584 -0.175 0.000 1.182 324 A CA 1.595 53.479 52.037 -0.255 0.000 0.633 324 A CB -1.569 17.305 19.000 -0.209 0.000 0.819 324 A HN 0.257 nan 8.150 nan 0.000 0.448 325 P HA -0.093 nan 4.420 nan 0.000 0.220 325 P C 1.232 178.460 177.300 -0.121 0.000 1.148 325 P CA 0.753 63.820 63.100 -0.055 0.000 0.803 325 P CB -0.140 31.583 31.700 0.038 0.000 0.782 326 L N -2.219 118.875 121.223 -0.214 0.000 2.291 326 L HA -0.041 4.299 4.340 0.000 0.000 0.214 326 L C 2.239 179.064 176.870 -0.076 0.000 1.120 326 L CA 1.158 55.884 54.840 -0.191 0.000 0.799 326 L CB -0.861 41.078 42.059 -0.200 0.000 0.925 326 L HN -0.003 nan 8.230 nan 0.000 0.446 327 M N -0.282 119.251 119.600 -0.113 0.000 2.557 327 M HA 0.007 4.487 4.480 0.000 0.000 0.259 327 M C 0.496 176.789 176.300 -0.012 0.000 1.086 327 M CA 0.849 56.127 55.300 -0.036 0.000 1.096 327 M CB -0.032 32.513 32.600 -0.091 0.000 1.424 327 M HN 0.132 nan 8.290 nan 0.000 0.488 328 L N -0.009 121.196 121.223 -0.030 0.000 2.399 328 L HA 0.176 4.516 4.340 0.000 0.000 0.266 328 L C 1.388 178.258 176.870 0.001 0.000 1.114 328 L CA -0.531 54.303 54.840 -0.009 0.000 0.804 328 L CB 0.584 42.636 42.059 -0.012 0.000 1.146 328 L HN 0.049 nan 8.230 nan 0.000 0.451 329 K N 0.385 120.792 120.400 0.010 0.000 2.062 329 K HA 0.021 4.342 4.320 0.000 0.000 0.205 329 K C 0.228 176.829 176.600 0.001 0.000 1.051 329 K CA 1.017 57.311 56.287 0.011 0.000 0.941 329 K CB 0.121 32.631 32.500 0.017 0.000 0.719 329 K HN 0.644 nan 8.250 nan 0.000 0.440 330 T N 0.669 115.220 114.554 -0.005 0.000 2.887 330 T HA 0.118 4.468 4.350 0.000 0.000 0.288 330 T C -0.933 173.757 174.700 -0.017 0.000 1.021 330 T CA -0.777 61.314 62.100 -0.014 0.000 1.000 330 T CB 2.142 70.996 68.868 -0.024 0.000 1.034 330 T HN -0.067 nan 8.240 nan 0.000 0.467 331 D N 2.612 123.002 120.400 -0.017 0.000 2.456 331 D HA 0.192 4.833 4.640 0.000 0.000 0.219 331 D C 1.118 177.390 176.300 -0.048 0.000 1.126 331 D CA -0.644 53.354 54.000 -0.003 0.000 0.890 331 D CB 0.747 41.557 40.800 0.016 0.000 1.025 331 D HN 0.371 nan 8.370 nan 0.000 0.511 332 V N 1.671 121.523 119.914 -0.103 0.000 3.602 332 V HA 0.369 4.489 4.120 0.000 0.000 0.289 332 V C -0.094 175.601 176.094 -0.666 0.000 1.265 332 V CA -0.061 62.040 62.300 -0.332 0.000 1.202 332 V CB -1.611 29.974 31.823 -0.397 0.000 1.012 332 V HN 0.216 nan 8.190 nan 0.000 0.431 333 F N 0.244 120.145 119.950 -0.082 0.000 2.574 333 F HA 0.520 5.048 4.527 0.000 0.000 0.313 333 F C 0.018 175.744 175.800 -0.123 0.000 1.130 333 F CA -0.894 57.017 58.000 -0.148 0.000 0.936 333 F CB 1.677 40.561 39.000 -0.193 0.000 1.219 333 F HN -0.076 nan 8.300 nan 0.000 0.445 334 N N 1.698 120.422 118.700 0.040 0.000 2.488 334 N HA 0.605 5.345 4.740 0.000 0.000 0.274 334 N C 0.260 175.759 175.510 -0.018 0.000 1.111 334 N CA 1.436 54.489 53.050 0.005 0.000 0.974 334 N CB 1.090 39.568 38.487 -0.015 0.000 1.089 334 N HN 0.961 nan 8.380 nan 0.000 0.465 335 G N 1.494 110.287 108.800 -0.011 0.000 2.508 335 G HA2 0.331 4.291 3.960 0.000 0.000 0.220 335 G HA3 0.331 4.291 3.960 0.000 0.000 0.220 335 G C 0.310 175.190 174.900 -0.033 0.000 1.287 335 G CA -0.193 44.891 45.100 -0.028 0.000 0.916 335 G HN 1.499 nan 8.290 nan 0.000 0.574 336 G N -1.073 107.696 108.800 -0.051 0.000 2.692 336 G HA2 0.249 4.209 3.960 0.000 0.000 0.248 336 G HA3 0.249 4.209 3.960 0.000 0.000 0.248 336 G C 0.614 175.495 174.900 -0.032 0.000 1.340 336 G CA 1.204 46.277 45.100 -0.044 0.000 0.896 336 G HN 2.560 nan 8.290 nan 0.000 0.570 337 I N -1.118 119.412 120.570 -0.066 0.000 3.045 337 I HA 0.539 4.709 4.170 0.000 0.000 0.288 337 I C 0.994 177.039 176.117 -0.119 0.000 1.238 337 I CA 0.564 61.774 61.300 -0.149 0.000 1.396 337 I CB 0.498 38.332 38.000 -0.276 0.000 1.355 337 I HN 1.127 nan 8.210 nan 0.000 0.601 338 T N 1.634 116.094 114.554 -0.157 0.000 2.887 338 T HA 0.615 4.965 4.350 0.000 0.000 0.288 338 T C -0.880 173.739 174.700 -0.135 0.000 1.021 338 T CA -0.618 61.448 62.100 -0.057 0.000 1.000 338 T CB 0.959 69.811 68.868 -0.027 0.000 1.034 338 T HN 0.471 nan 8.240 nan 0.000 0.467 339 Y N 0.873 121.162 120.300 -0.018 0.000 2.342 339 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 339 Y C 0.820 176.704 175.900 -0.028 0.000 1.067 339 Y CA -0.805 57.287 58.100 -0.013 0.000 1.128 339 Y CB 2.067 40.551 38.460 0.040 0.000 1.200 339 Y HN 0.767 nan 8.280 nan 0.000 0.464 340 S N 2.891 118.635 115.700 0.074 0.000 2.532 340 S HA 0.564 5.034 4.470 0.000 0.000 0.256 340 S C 0.547 175.129 174.600 -0.030 0.000 1.298 340 S CA 0.185 58.397 58.200 0.020 0.000 1.166 340 S CB -0.611 62.575 63.200 -0.023 0.000 1.022 340 S HN 1.199 nan 8.310 nan 0.000 0.480 341 G N 3.992 112.776 108.800 -0.026 0.000 2.601 341 G HA2 -0.365 3.595 3.960 0.000 0.000 0.306 341 G HA3 -0.365 3.595 3.960 0.000 0.000 0.306 341 G C 1.186 175.789 174.900 -0.495 0.000 1.172 341 G CA 0.948 45.931 45.100 -0.194 0.000 0.966 341 G HN 1.727 nan 8.290 nan 0.000 0.542 342 S N -0.194 115.102 115.700 -0.673 0.000 2.535 342 S HA 0.399 4.869 4.470 0.000 0.000 0.214 342 S C 0.906 175.385 174.600 -0.203 0.000 0.980 342 S CA 1.362 59.130 58.200 -0.719 0.000 0.907 342 S CB 0.142 62.964 63.200 -0.630 0.000 0.790 342 S HN 1.036 nan 8.310 nan 0.000 0.510 343 T N 2.750 117.210 114.554 -0.157 0.000 2.845 343 T HA 0.571 4.922 4.350 0.000 0.000 0.288 343 T C -0.386 174.216 174.700 -0.163 0.000 0.980 343 T CA -0.304 61.715 62.100 -0.136 0.000 1.071 343 T CB 1.047 69.838 68.868 -0.128 0.000 0.941 343 T HN 0.248 nan 8.240 nan 0.000 0.487 344 I N 2.135 122.560 120.570 -0.241 0.000 2.404 344 I HA 0.330 4.500 4.170 0.000 0.000 0.293 344 I C 0.128 176.050 176.117 -0.324 0.000 0.992 344 I CA -0.489 60.593 61.300 -0.363 0.000 1.149 344 I CB 1.817 39.558 38.000 -0.432 0.000 1.315 344 I HN 0.518 nan 8.210 nan 0.000 0.446 345 S N 6.715 122.235 115.700 -0.300 0.000 2.454 345 S HA 0.549 5.020 4.470 0.000 0.000 0.306 345 S C -0.146 174.266 174.600 -0.313 0.000 1.100 345 S CA -0.777 57.259 58.200 -0.273 0.000 1.087 345 S CB 1.255 64.345 63.200 -0.182 0.000 1.019 345 S HN 0.355 nan 8.310 nan 0.000 0.480 346 M N 4.771 124.122 119.600 -0.416 0.000 2.233 346 M HA 0.330 4.810 4.480 0.000 0.000 0.350 346 M C -2.099 174.071 176.300 -0.217 0.000 1.176 346 M CA -2.647 52.358 55.300 -0.493 0.000 1.150 346 M CB -0.743 31.200 32.600 -1.096 0.000 1.530 346 M HN 0.339 nan 8.290 nan 0.000 0.459 347 P HA 0.319 nan 4.420 nan 0.000 0.278 347 P C 0.484 177.840 177.300 0.093 0.000 1.266 347 P CA -0.328 62.781 63.100 0.014 0.000 0.807 347 P CB 0.624 32.352 31.700 0.047 0.000 1.094 348 G N -0.198 108.645 108.800 0.070 0.000 2.921 348 G HA2 0.002 3.963 3.960 0.000 0.000 0.213 348 G HA3 0.002 3.963 3.960 0.000 0.000 0.213 348 G C 0.567 175.504 174.900 0.061 0.000 1.143 348 G CA -0.052 45.093 45.100 0.075 0.000 0.764 348 G HN 0.339 nan 8.290 nan 0.000 0.542 349 K N 1.443 121.879 120.400 0.061 0.000 2.401 349 K HA 0.174 4.494 4.320 0.000 0.000 0.278 349 K C -2.284 174.349 176.600 0.055 0.000 1.018 349 K CA -1.398 54.916 56.287 0.045 0.000 0.981 349 K CB 0.778 33.301 32.500 0.039 0.000 0.933 349 K HN 0.008 nan 8.250 nan 0.000 0.477 350 P HA -0.101 nan 4.420 nan 0.000 0.267 350 P C 0.362 177.669 177.300 0.012 0.000 1.201 350 P CA 0.604 63.705 63.100 0.003 0.000 0.775 350 P CB 0.457 32.139 31.700 -0.030 0.000 0.854 351 G N 0.961 109.759 108.800 -0.004 0.000 2.539 351 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 351 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 351 G C 0.676 175.504 174.900 -0.119 0.000 1.233 351 G CA 0.074 45.160 45.100 -0.023 0.000 0.936 351 G HN 0.467 nan 8.290 nan 0.000 0.571 352 L N 1.570 122.685 121.223 -0.180 0.000 2.313 352 L HA 0.340 4.680 4.340 0.000 0.000 0.214 352 L C 2.501 179.297 176.870 -0.124 0.000 1.119 352 L CA 1.223 55.836 54.840 -0.378 0.000 0.809 352 L CB -0.537 41.381 42.059 -0.235 0.000 0.933 352 L HN 2.181 nan 8.230 nan 0.000 0.449 353 G N 0.478 109.258 108.800 -0.034 0.000 2.136 353 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 353 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 353 G C 0.257 175.125 174.900 -0.054 0.000 0.989 353 G CA -0.398 44.703 45.100 0.002 0.000 0.682 353 G HN 0.161 nan 8.290 nan 0.000 0.522 354 I N 1.032 121.520 120.570 -0.137 0.000 2.436 354 I HA 0.231 4.401 4.170 0.000 0.000 0.289 354 I C 1.943 177.908 176.117 -0.254 0.000 1.083 354 I CA -0.209 60.907 61.300 -0.306 0.000 1.372 354 I CB 0.570 38.175 38.000 -0.658 0.000 1.408 354 I HN 0.061 nan 8.210 nan 0.000 0.516 355 I N 5.323 125.797 120.570 -0.161 0.000 2.141 355 I HA -0.007 4.163 4.170 0.000 0.000 0.236 355 I C 1.355 177.439 176.117 -0.055 0.000 1.071 355 I CA 1.189 62.459 61.300 -0.049 0.000 1.345 355 I CB -0.032 37.957 38.000 -0.018 0.000 1.066 355 I HN 0.758 nan 8.210 nan 0.000 0.406 356 G N -1.159 107.548 108.800 -0.155 0.000 2.494 356 G HA2 0.611 4.571 3.960 0.000 0.000 0.308 356 G HA3 0.611 4.571 3.960 0.000 0.000 0.308 356 G C -1.639 173.172 174.900 -0.149 0.000 1.263 356 G CA -0.077 44.925 45.100 -0.164 0.000 0.840 356 G HN 0.328 nan 8.290 nan 0.000 0.479 357 A N -0.654 122.121 122.820 -0.075 0.000 2.386 357 A HA 0.776 5.096 4.320 0.000 0.000 0.248 357 A C 0.954 178.440 177.584 -0.164 0.000 1.082 357 A CA 0.841 52.741 52.037 -0.228 0.000 0.789 357 A CB 0.173 19.096 19.000 -0.129 0.000 1.025 357 A HN 2.195 nan 8.150 nan 0.000 0.490 358 A N 0.835 123.516 122.820 -0.232 0.000 2.280 358 A HA 0.615 4.935 4.320 0.000 0.000 0.268 358 A C 0.072 177.602 177.584 -0.090 0.000 1.111 358 A CA -0.281 51.678 52.037 -0.131 0.000 0.814 358 A CB -0.066 18.854 19.000 -0.134 0.000 1.093 358 A HN 0.763 nan 8.150 nan 0.000 0.498 359 L N 0.000 121.189 121.223 -0.056 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 359 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502