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 3q1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLRVGIVFG GKSAEHEVSL QSAKNIVDAI DKTRFDVVLL GIDKAGQWHV DATA SEQUENCE NDAENYLQNA DDPAHIALRP SAISLAQVPG KHQHQLINAQ NGQPLPTVDV DATA SEQUENCE IFPIVHGTLG EDGSLQGXLR VANLPFVGSD VLSSAACXDK DVAKRLLRDA DATA SEQUENCE GLNIAPFITL TRTNRHAFSF AEVESRLGLP LFVKPANQGS SVGVSKVANE DATA SEQUENCE AQYQQAVALA FEFDHKVVVE QGIKGREIEC AVLGNDNPQA STCGEIVLNS DATA SEQUENCE EFXXXXXKYI DDNGAQVVVP AQIPSEVNDK IRAIAIQAYQ TLGCAGXARV DATA SEQUENCE DVFLTADNEV VINEINTLPG FTNISXYPKL WQASGLGYTD LISRLIELAL DATA SEQUENCE ERHTANNALK TT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N 1.053 121.433 120.400 -0.032 0.000 2.206 3 K HA 0.648 4.968 4.320 0.000 0.000 0.264 3 K C -0.783 175.826 176.600 0.015 0.000 0.967 3 K CA -0.521 55.740 56.287 -0.042 0.000 0.844 3 K CB 1.903 34.381 32.500 -0.035 0.000 1.099 3 K HN 0.318 nan 8.250 nan 0.000 0.441 4 L N 3.460 124.719 121.223 0.061 0.000 2.410 4 L HA 0.212 4.552 4.340 0.000 0.000 0.273 4 L C 0.589 177.565 176.870 0.177 0.000 1.152 4 L CA -0.180 54.748 54.840 0.148 0.000 0.855 4 L CB 0.209 42.426 42.059 0.264 0.000 1.129 4 L HN 0.366 nan 8.230 nan 0.000 0.463 5 R N 2.420 122.979 120.500 0.099 0.000 2.248 5 R HA 0.329 4.669 4.340 0.000 0.000 0.328 5 R C -0.912 175.424 176.300 0.060 0.000 1.067 5 R CA -0.406 55.740 56.100 0.075 0.000 0.924 5 R CB 0.996 31.320 30.300 0.041 0.000 1.013 5 R HN 0.339 nan 8.270 nan 0.000 0.454 6 V N 3.025 122.967 119.914 0.047 0.000 2.350 6 V HA 0.328 4.448 4.120 0.000 0.000 0.276 6 V C 0.673 176.766 176.094 -0.003 0.000 1.028 6 V CA -0.745 61.550 62.300 -0.010 0.000 0.860 6 V CB 1.585 33.344 31.823 -0.106 0.000 0.990 6 V HN 0.905 nan 8.190 nan 0.000 0.453 7 G N 5.107 113.918 108.800 0.019 0.000 2.350 7 G HA2 0.545 4.505 3.960 0.000 0.000 0.306 7 G HA3 0.545 4.505 3.960 0.000 0.000 0.306 7 G C -0.519 174.401 174.900 0.033 0.000 1.094 7 G CA -0.350 44.769 45.100 0.031 0.000 0.953 7 G HN 0.811 nan 8.290 nan 0.000 0.420 8 I N 2.486 123.059 120.570 0.004 0.000 2.304 8 I HA 0.534 4.704 4.170 0.000 0.000 0.291 8 I C -0.621 175.555 176.117 0.098 0.000 1.018 8 I CA -0.729 60.566 61.300 -0.008 0.000 1.260 8 I CB 1.625 39.511 38.000 -0.190 0.000 1.390 8 I HN 0.121 nan 8.210 nan 0.000 0.475 9 V N 9.238 129.162 119.914 0.017 0.000 2.370 9 V HA 0.582 4.702 4.120 0.000 0.000 0.279 9 V C -0.128 175.907 176.094 -0.098 0.000 1.029 9 V CA -0.197 62.002 62.300 -0.169 0.000 0.870 9 V CB 0.260 31.898 31.823 -0.307 0.000 0.984 9 V HN 0.752 nan 8.190 nan 0.000 0.451 10 F N 2.372 122.122 119.950 -0.334 0.000 2.685 10 F HA 0.996 5.523 4.527 0.000 0.000 0.315 10 F C 0.455 176.076 175.800 -0.298 0.000 1.126 10 F CA -0.031 57.790 58.000 -0.297 0.000 0.950 10 F CB 1.455 40.314 39.000 -0.235 0.000 1.360 10 F HN 0.933 nan 8.300 nan 0.000 0.469 11 G N 0.376 109.010 108.800 -0.276 0.000 2.754 11 G HA2 0.460 4.421 3.960 0.000 0.000 0.241 11 G HA3 0.460 4.421 3.960 0.000 0.000 0.241 11 G C 0.351 175.151 174.900 -0.168 0.000 1.281 11 G CA 0.376 45.181 45.100 -0.492 0.000 0.971 11 G HN 3.118 nan 8.290 nan 0.000 0.569 12 G N -1.285 107.544 108.800 0.048 0.000 2.612 12 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 12 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 12 G C 0.324 175.323 174.900 0.164 0.000 1.274 12 G CA 0.605 45.736 45.100 0.053 0.000 0.849 12 G HN 1.197 nan 8.290 nan 0.000 0.595 13 K N -0.080 120.362 120.400 0.071 0.000 2.148 13 K HA 0.064 4.384 4.320 0.000 0.000 0.204 13 K C 2.240 178.875 176.600 0.057 0.000 1.050 13 K CA 1.231 57.546 56.287 0.047 0.000 0.942 13 K CB -0.207 32.316 32.500 0.037 0.000 0.724 13 K HN 0.936 nan 8.250 nan 0.000 0.446 14 S N 0.216 115.961 115.700 0.076 0.000 2.572 14 S HA 0.048 4.518 4.470 0.000 0.000 0.267 14 S C 1.217 175.874 174.600 0.094 0.000 1.361 14 S CA 0.035 58.279 58.200 0.073 0.000 1.009 14 S CB 1.405 64.645 63.200 0.067 0.000 0.888 14 S HN 0.234 nan 8.310 nan 0.000 0.553 15 A N 1.386 124.248 122.820 0.070 0.000 2.121 15 A HA 0.049 4.369 4.320 0.000 0.000 0.218 15 A C 1.755 179.406 177.584 0.111 0.000 1.154 15 A CA 1.295 53.376 52.037 0.074 0.000 0.679 15 A CB -0.773 18.249 19.000 0.036 0.000 0.795 15 A HN 0.932 nan 8.150 nan 0.000 0.458 16 E N -1.359 118.913 120.200 0.121 0.000 2.494 16 E HA 0.011 4.362 4.350 0.000 0.000 0.193 16 E C 1.238 177.955 176.600 0.195 0.000 1.074 16 E CA 0.195 56.688 56.400 0.155 0.000 0.867 16 E CB -0.363 29.440 29.700 0.171 0.000 0.924 16 E HN 0.843 nan 8.360 nan 0.000 0.502 17 H N 1.256 120.376 119.070 0.083 0.000 2.292 17 H HA -0.227 4.329 4.556 0.000 0.000 0.292 17 H C 1.539 176.927 175.328 0.101 0.000 1.100 17 H CA 2.310 58.399 56.048 0.068 0.000 1.238 17 H CB 0.322 30.108 29.762 0.040 0.000 1.355 17 H HN 0.052 nan 8.280 nan 0.000 0.484 18 E N -0.409 119.943 120.200 0.253 0.000 2.110 18 E HA -0.109 4.241 4.350 0.000 0.000 0.193 18 E C 2.493 179.174 176.600 0.135 0.000 0.988 18 E CA 1.168 57.684 56.400 0.192 0.000 0.804 18 E CB -0.174 29.659 29.700 0.221 0.000 0.745 18 E HN 0.343 nan 8.360 nan 0.000 0.458 19 V N 0.156 120.165 119.914 0.159 0.000 2.427 19 V HA -0.241 3.879 4.120 0.000 0.000 0.248 19 V C 2.312 178.539 176.094 0.223 0.000 1.051 19 V CA 1.811 64.213 62.300 0.169 0.000 1.048 19 V CB -0.531 31.379 31.823 0.145 0.000 0.666 19 V HN 0.286 nan 8.190 nan 0.000 0.456 20 S N -0.262 115.550 115.700 0.187 0.000 2.370 20 S HA -0.153 4.317 4.470 0.000 0.000 0.226 20 S C 1.942 176.558 174.600 0.026 0.000 1.033 20 S CA 1.601 59.814 58.200 0.022 0.000 1.011 20 S CB -0.335 62.781 63.200 -0.141 0.000 0.852 20 S HN 0.522 nan 8.310 nan 0.000 0.457 21 L N 0.719 121.946 121.223 0.006 0.000 2.043 21 L HA -0.205 4.136 4.340 0.000 0.000 0.212 21 L C 2.790 179.651 176.870 -0.015 0.000 1.075 21 L CA 1.661 56.520 54.840 0.032 0.000 0.752 21 L CB -0.675 41.395 42.059 0.019 0.000 0.891 21 L HN 0.429 nan 8.230 nan 0.000 0.432 22 Q N -0.712 119.108 119.800 0.034 0.000 2.083 22 Q HA -0.115 4.226 4.340 0.000 0.000 0.198 22 Q C 2.457 178.496 176.000 0.065 0.000 0.969 22 Q CA 1.503 57.331 55.803 0.041 0.000 0.838 22 Q CB -0.035 28.742 28.738 0.065 0.000 0.900 22 Q HN 0.381 nan 8.270 nan 0.000 0.436 23 S N 0.972 116.743 115.700 0.119 0.000 2.359 23 S HA -0.216 4.255 4.470 0.000 0.000 0.224 23 S C 2.072 176.676 174.600 0.005 0.000 1.035 23 S CA 1.148 59.449 58.200 0.167 0.000 1.018 23 S CB -0.370 62.997 63.200 0.279 0.000 0.876 23 S HN 0.515 nan 8.310 nan 0.000 0.448 24 A N 1.776 124.509 122.820 -0.144 0.000 1.877 24 A HA -0.154 4.166 4.320 0.000 0.000 0.216 24 A C 2.024 179.452 177.584 -0.261 0.000 1.186 24 A CA 1.902 53.714 52.037 -0.376 0.000 0.620 24 A CB -0.631 17.842 19.000 -0.878 0.000 0.822 24 A HN 0.484 nan 8.150 nan 0.000 0.443 25 K N -0.023 120.294 120.400 -0.137 0.000 2.044 25 K HA -0.252 4.069 4.320 0.000 0.000 0.210 25 K C 1.743 178.354 176.600 0.018 0.000 1.049 25 K CA 2.104 58.379 56.287 -0.020 0.000 0.927 25 K CB -0.376 32.105 32.500 -0.032 0.000 0.713 25 K HN 0.660 nan 8.250 nan 0.000 0.443 26 N N 0.210 118.952 118.700 0.069 0.000 2.244 26 N HA -0.089 4.651 4.740 0.000 0.000 0.183 26 N C 1.852 177.492 175.510 0.217 0.000 1.016 26 N CA 1.203 54.376 53.050 0.205 0.000 0.866 26 N CB -0.056 38.604 38.487 0.288 0.000 0.980 26 N HN 0.183 nan 8.380 nan 0.000 0.430 27 I N 0.275 120.856 120.570 0.018 0.000 2.252 27 I HA -0.199 3.972 4.170 0.000 0.000 0.245 27 I C 1.917 177.933 176.117 -0.168 0.000 1.102 27 I CA 0.759 61.941 61.300 -0.197 0.000 1.385 27 I CB -0.146 37.559 38.000 -0.493 0.000 1.064 27 I HN -0.002 nan 8.210 nan 0.000 0.414 28 V N 0.721 120.547 119.914 -0.147 0.000 2.490 28 V HA -0.314 3.807 4.120 0.000 0.000 0.250 28 V C 1.760 177.837 176.094 -0.029 0.000 1.061 28 V CA 2.178 64.410 62.300 -0.114 0.000 1.064 28 V CB -0.625 31.126 31.823 -0.121 0.000 0.670 28 V HN 0.418 nan 8.190 nan 0.000 0.461 29 D N -0.279 120.134 120.400 0.021 0.000 2.162 29 D HA 0.040 4.680 4.640 0.000 0.000 0.205 29 D C 2.193 178.542 176.300 0.082 0.000 0.964 29 D CA 1.141 55.177 54.000 0.061 0.000 0.847 29 D CB -0.194 40.655 40.800 0.082 0.000 0.988 29 D HN 0.386 nan 8.370 nan 0.000 0.480 30 A N 0.562 123.449 122.820 0.113 0.000 1.930 30 A HA -0.022 4.298 4.320 0.000 0.000 0.217 30 A C 1.242 178.852 177.584 0.043 0.000 1.175 30 A CA 0.185 52.292 52.037 0.117 0.000 0.627 30 A CB -0.591 18.473 19.000 0.105 0.000 0.815 30 A HN 0.312 nan 8.150 nan 0.000 0.443 31 I N 0.888 121.456 120.570 -0.003 0.000 2.752 31 I HA -0.027 4.143 4.170 0.000 0.000 0.287 31 I C -0.259 175.930 176.117 0.119 0.000 1.188 31 I CA -0.245 61.074 61.300 0.031 0.000 1.427 31 I CB 0.438 38.422 38.000 -0.027 0.000 1.365 31 I HN 0.209 nan 8.210 nan 0.000 0.585 32 D N 7.588 128.121 120.400 0.222 0.000 2.338 32 D HA 0.019 4.659 4.640 0.000 0.000 0.255 32 D C 0.698 177.085 176.300 0.146 0.000 1.237 32 D CA -0.132 53.971 54.000 0.172 0.000 0.883 32 D CB 1.010 41.907 40.800 0.161 0.000 1.087 32 D HN 0.337 nan 8.370 nan 0.000 0.485 33 K N 1.937 122.383 120.400 0.075 0.000 2.147 33 K HA -0.102 4.219 4.320 0.000 0.000 0.205 33 K C 1.970 178.566 176.600 -0.007 0.000 1.049 33 K CA 1.333 57.648 56.287 0.046 0.000 0.936 33 K CB -0.989 31.530 32.500 0.031 0.000 0.722 33 K HN 0.675 nan 8.250 nan 0.000 0.446 34 T N -1.196 113.336 114.554 -0.037 0.000 2.788 34 T HA -0.115 4.235 4.350 0.000 0.000 0.268 34 T C 1.984 176.581 174.700 -0.173 0.000 1.044 34 T CA 1.032 63.084 62.100 -0.081 0.000 1.139 34 T CB 0.009 68.836 68.868 -0.068 0.000 0.867 34 T HN 0.193 nan 8.240 nan 0.000 0.454 35 R N -0.608 119.699 120.500 -0.323 0.000 2.189 35 R HA 0.336 4.676 4.340 0.000 0.000 0.203 35 R C -0.442 175.413 176.300 -0.741 0.000 1.012 35 R CA 0.248 55.936 56.100 -0.686 0.000 1.015 35 R CB 0.304 29.860 30.300 -1.239 0.000 0.938 35 R HN 0.375 nan 8.270 nan 0.000 0.472 36 F N 0.571 120.517 119.950 -0.007 0.000 2.529 36 F HA 0.321 4.848 4.527 0.000 0.000 0.320 36 F C -0.425 175.368 175.800 -0.012 0.000 1.118 36 F CA -1.626 56.368 58.000 -0.009 0.000 0.915 36 F CB 1.442 40.437 39.000 -0.008 0.000 1.161 36 F HN -0.286 nan 8.300 nan 0.000 0.445 37 D N 2.188 122.688 120.400 0.167 0.000 2.198 37 D HA 0.383 5.023 4.640 0.000 0.000 0.245 37 D C -0.601 175.745 176.300 0.077 0.000 1.079 37 D CA -0.103 53.951 54.000 0.090 0.000 0.854 37 D CB 2.303 43.136 40.800 0.056 0.000 1.148 37 D HN 0.396 nan 8.370 nan 0.000 0.456 38 V N 1.172 121.104 119.914 0.030 0.000 2.472 38 V HA 0.608 4.728 4.120 0.000 0.000 0.290 38 V C -0.533 175.544 176.094 -0.028 0.000 1.037 38 V CA -0.600 61.691 62.300 -0.014 0.000 0.908 38 V CB 1.764 33.548 31.823 -0.065 0.000 0.985 38 V HN 0.240 nan 8.190 nan 0.000 0.454 39 V N 7.174 127.074 119.914 -0.023 0.000 2.495 39 V HA 0.576 4.696 4.120 0.000 0.000 0.298 39 V C -0.438 175.643 176.094 -0.022 0.000 1.031 39 V CA -0.701 61.590 62.300 -0.016 0.000 0.871 39 V CB 1.520 33.354 31.823 0.018 0.000 0.988 39 V HN 0.957 nan 8.190 nan 0.000 0.432 40 L N 7.274 128.474 121.223 -0.038 0.000 2.283 40 L HA 0.396 4.736 4.340 0.000 0.000 0.287 40 L C -0.689 176.247 176.870 0.110 0.000 1.073 40 L CA -0.470 54.388 54.840 0.029 0.000 0.822 40 L CB 1.127 43.094 42.059 -0.154 0.000 1.186 40 L HN 0.455 nan 8.230 nan 0.000 0.436 41 L N 4.385 125.677 121.223 0.115 0.000 2.417 41 L HA 0.409 4.749 4.340 0.000 0.000 0.258 41 L C 0.701 177.267 176.870 -0.506 0.000 1.088 41 L CA -0.121 54.660 54.840 -0.098 0.000 0.975 41 L CB 0.699 42.704 42.059 -0.089 0.000 1.341 41 L HN 0.503 nan 8.230 nan 0.000 0.431 42 G N 3.301 111.757 108.800 -0.573 0.000 2.370 42 G HA2 0.533 4.493 3.960 0.000 0.000 0.272 42 G HA3 0.533 4.493 3.960 0.000 0.000 0.272 42 G C -0.139 174.410 174.900 -0.584 0.000 1.208 42 G CA -0.340 44.120 45.100 -1.066 0.000 0.856 42 G HN 0.414 nan 8.290 nan 0.000 0.500 43 I N 2.497 122.665 120.570 -0.670 0.000 2.321 43 I HA 0.193 4.363 4.170 0.000 0.000 0.291 43 I C -0.094 175.983 176.117 -0.066 0.000 0.998 43 I CA -0.983 60.084 61.300 -0.390 0.000 1.227 43 I CB 1.554 39.237 38.000 -0.529 0.000 1.368 43 I HN 0.594 nan 8.210 nan 0.000 0.466 44 D N 5.400 125.854 120.400 0.091 0.000 2.398 44 D HA 0.085 4.725 4.640 0.000 0.000 0.247 44 D C 0.548 176.884 176.300 0.060 0.000 1.227 44 D CA -0.470 53.613 54.000 0.139 0.000 0.980 44 D CB 0.780 41.683 40.800 0.171 0.000 1.106 44 D HN 0.335 nan 8.370 nan 0.000 0.493 45 K N -0.831 119.526 120.400 -0.072 0.000 2.515 45 K HA 0.041 4.361 4.320 0.000 0.000 0.196 45 K C 1.412 177.990 176.600 -0.037 0.000 1.038 45 K CA 0.839 57.041 56.287 -0.141 0.000 0.967 45 K CB -0.065 32.274 32.500 -0.268 0.000 0.780 45 K HN 0.489 nan 8.250 nan 0.000 0.483 46 A N -0.145 122.680 122.820 0.008 0.000 2.195 46 A HA 0.251 4.572 4.320 0.000 0.000 0.210 46 A C 1.434 179.046 177.584 0.046 0.000 1.165 46 A CA 0.721 52.775 52.037 0.028 0.000 0.806 46 A CB 0.069 19.093 19.000 0.041 0.000 0.847 46 A HN 0.338 nan 8.150 nan 0.000 0.482 47 G N -1.284 107.550 108.800 0.057 0.000 2.179 47 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 47 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 47 G C 0.039 175.022 174.900 0.138 0.000 0.990 47 G CA 0.148 45.296 45.100 0.080 0.000 0.646 47 G HN 0.563 nan 8.290 nan 0.000 0.517 48 Q N -0.681 119.178 119.800 0.098 0.000 2.259 48 Q HA 0.490 4.830 4.340 0.000 0.000 0.249 48 Q C -0.318 175.626 176.000 -0.093 0.000 0.914 48 Q CA -0.627 55.207 55.803 0.052 0.000 0.904 48 Q CB 0.900 29.632 28.738 -0.011 0.000 1.213 48 Q HN 0.331 nan 8.270 nan 0.000 0.428 49 W N 1.951 122.973 121.300 -0.464 0.000 2.313 49 W HA 0.313 4.973 4.660 0.000 0.000 0.328 49 W C 0.280 176.341 176.519 -0.763 0.000 1.197 49 W CA -0.068 57.003 57.345 -0.457 0.000 1.235 49 W CB 0.772 30.082 29.460 -0.251 0.000 1.158 49 W HN 0.518 nan 8.180 nan 0.000 0.578 50 H N -0.068 119.065 119.070 0.104 0.000 3.008 50 H HA 0.456 5.013 4.556 0.001 0.000 0.354 50 H C -1.216 174.136 175.328 0.040 0.000 1.252 50 H CA -0.972 55.114 56.048 0.064 0.000 1.117 50 H CB 1.437 31.213 29.762 0.024 0.000 1.857 50 H HN -0.008 nan 8.280 nan 0.000 0.547 51 V N 2.682 122.705 119.914 0.180 0.000 2.350 51 V HA 0.182 4.302 4.120 0.000 0.000 0.276 51 V C 0.403 176.561 176.094 0.106 0.000 1.028 51 V CA -0.766 61.602 62.300 0.114 0.000 0.860 51 V CB 0.654 32.533 31.823 0.093 0.000 0.990 51 V HN 0.577 nan 8.190 nan 0.000 0.453 52 N N 2.724 121.478 118.700 0.090 0.000 2.492 52 N HA 0.324 5.065 4.740 0.000 0.000 0.289 52 N C -0.943 174.592 175.510 0.043 0.000 1.133 52 N CA -0.700 52.409 53.050 0.098 0.000 0.961 52 N CB 1.681 40.282 38.487 0.190 0.000 1.186 52 N HN 0.591 nan 8.380 nan 0.000 0.493 53 D N 0.714 121.159 120.400 0.075 0.000 2.264 53 D HA 0.163 4.803 4.640 0.000 0.000 0.250 53 D C 0.723 177.064 176.300 0.068 0.000 1.113 53 D CA -0.201 53.831 54.000 0.053 0.000 0.871 53 D CB 1.634 42.474 40.800 0.066 0.000 1.167 53 D HN 0.554 nan 8.370 nan 0.000 0.447 54 A N 3.373 126.191 122.820 -0.004 0.000 2.019 54 A HA -0.187 4.133 4.320 0.000 0.000 0.219 54 A C 1.687 179.383 177.584 0.187 0.000 1.164 54 A CA 1.352 53.381 52.037 -0.013 0.000 0.644 54 A CB -0.187 18.776 19.000 -0.060 0.000 0.805 54 A HN 0.579 nan 8.150 nan 0.000 0.449 55 E N -0.008 120.273 120.200 0.135 0.000 2.158 55 E HA -0.076 4.275 4.350 0.000 0.000 0.191 55 E C 0.225 176.903 176.600 0.130 0.000 0.982 55 E CA 1.109 57.579 56.400 0.116 0.000 0.823 55 E CB -0.098 29.643 29.700 0.068 0.000 0.766 55 E HN 0.963 nan 8.360 nan 0.000 0.468 56 N N -0.743 118.054 118.700 0.162 0.000 2.673 56 N HA 0.080 4.820 4.740 0.000 0.000 0.265 56 N C -0.323 175.280 175.510 0.156 0.000 1.709 56 N CA -0.506 52.608 53.050 0.107 0.000 0.792 56 N CB -0.219 38.307 38.487 0.064 0.000 1.286 56 N HN 0.183 nan 8.380 nan 0.000 0.506 57 Y N -0.920 119.400 120.300 0.033 0.000 2.444 57 Y HA 0.538 5.088 4.550 0.000 0.000 0.252 57 Y C -0.573 175.371 175.900 0.074 0.000 1.091 57 Y CA -0.747 57.391 58.100 0.062 0.000 1.276 57 Y CB 0.665 39.183 38.460 0.097 0.000 1.170 57 Y HN 0.014 nan 8.280 nan 0.000 0.517 58 L N 2.843 123.777 121.223 -0.483 0.000 2.329 58 L HA 0.475 4.816 4.340 0.000 0.000 0.279 58 L C -0.946 175.821 176.870 -0.171 0.000 1.014 58 L CA -0.912 53.705 54.840 -0.373 0.000 0.814 58 L CB 2.149 43.857 42.059 -0.586 0.000 1.257 58 L HN 0.129 nan 8.230 nan 0.000 0.424 59 Q N 2.353 122.102 119.800 -0.085 0.000 2.307 59 Q HA 0.336 4.676 4.340 0.000 0.000 0.262 59 Q C -0.553 175.426 176.000 -0.035 0.000 0.961 59 Q CA -0.546 55.229 55.803 -0.046 0.000 0.882 59 Q CB 1.265 29.993 28.738 -0.016 0.000 1.264 59 Q HN 0.602 nan 8.270 nan 0.000 0.446 60 N N 0.939 119.616 118.700 -0.038 0.000 2.746 60 N HA -0.271 4.469 4.740 0.000 0.000 0.250 60 N C 0.325 175.812 175.510 -0.038 0.000 1.055 60 N CA 0.125 53.155 53.050 -0.033 0.000 0.699 60 N CB -0.740 37.746 38.487 -0.001 0.000 0.919 60 N HN 0.749 nan 8.380 nan 0.000 0.548 61 A N 0.684 123.465 122.820 -0.065 0.000 2.024 61 A HA -0.227 4.093 4.320 0.000 0.000 0.220 61 A C 1.968 179.526 177.584 -0.043 0.000 1.164 61 A CA 2.003 53.994 52.037 -0.077 0.000 0.643 61 A CB -0.184 18.749 19.000 -0.112 0.000 0.806 61 A HN 0.672 nan 8.150 nan 0.000 0.451 62 D N -0.775 119.602 120.400 -0.038 0.000 2.323 62 D HA 0.002 4.643 4.640 0.000 0.000 0.209 62 D C 0.022 176.311 176.300 -0.018 0.000 0.973 62 D CA 0.703 54.686 54.000 -0.029 0.000 0.874 62 D CB -0.196 40.583 40.800 -0.035 0.000 0.930 62 D HN 0.316 nan 8.370 nan 0.000 0.521 63 D N -0.035 120.355 120.400 -0.016 0.000 2.446 63 D HA 0.252 4.892 4.640 0.000 0.000 0.251 63 D C -1.957 174.376 176.300 0.055 0.000 1.137 63 D CA -2.478 51.520 54.000 -0.003 0.000 0.890 63 D CB 1.904 42.653 40.800 -0.084 0.000 1.071 63 D HN -0.273 nan 8.370 nan 0.000 0.528 64 P HA -0.184 nan 4.420 nan 0.000 0.217 64 P C 1.057 178.410 177.300 0.088 0.000 1.151 64 P CA 1.591 64.780 63.100 0.149 0.000 0.849 64 P CB 0.269 32.117 31.700 0.246 0.000 0.787 65 A N -1.297 121.511 122.820 -0.021 0.000 1.969 65 A HA -0.187 4.133 4.320 0.000 0.000 0.218 65 A C 1.512 178.950 177.584 -0.243 0.000 1.169 65 A CA 1.649 53.429 52.037 -0.428 0.000 0.635 65 A CB -1.326 17.469 19.000 -0.341 0.000 0.810 65 A HN 0.273 nan 8.150 nan 0.000 0.445 66 H N -1.778 117.199 119.070 -0.154 0.000 2.705 66 H HA 0.360 4.917 4.556 0.000 0.000 0.269 66 H C 0.546 175.842 175.328 -0.054 0.000 0.998 66 H CA -0.700 55.288 56.048 -0.100 0.000 1.193 66 H CB -0.003 29.712 29.762 -0.078 0.000 1.485 66 H HN 0.426 nan 8.280 nan 0.000 0.521 67 I N 1.718 122.337 120.570 0.080 0.000 2.775 67 I HA 0.184 4.354 4.170 0.000 0.000 0.290 67 I C -0.066 176.092 176.117 0.068 0.000 1.203 67 I CA 0.089 61.421 61.300 0.054 0.000 1.433 67 I CB 0.058 38.083 38.000 0.042 0.000 1.354 67 I HN 0.237 nan 8.210 nan 0.000 0.579 68 A N 7.201 130.054 122.820 0.056 0.000 2.594 68 A HA 0.616 4.936 4.320 0.000 0.000 0.291 68 A C -1.560 176.077 177.584 0.088 0.000 1.105 68 A CA -0.700 51.392 52.037 0.092 0.000 0.694 68 A CB 1.375 20.404 19.000 0.047 0.000 1.291 68 A HN 0.641 nan 8.150 nan 0.000 0.410 69 L N 1.301 122.616 121.223 0.154 0.000 2.276 69 L HA 0.487 4.827 4.340 0.000 0.000 0.286 69 L C 0.365 177.279 176.870 0.073 0.000 1.061 69 L CA -0.297 54.630 54.840 0.145 0.000 0.807 69 L CB 0.561 42.745 42.059 0.208 0.000 1.177 69 L HN 0.660 nan 8.230 nan 0.000 0.429 70 R N 5.973 126.510 120.500 0.063 0.000 2.570 70 R HA 0.202 4.542 4.340 0.000 0.000 0.277 70 R C -2.188 174.100 176.300 -0.020 0.000 1.039 70 R CA -1.338 54.777 56.100 0.026 0.000 1.065 70 R CB -0.253 30.074 30.300 0.045 0.000 0.964 70 R HN 0.532 nan 8.270 nan 0.000 0.428 71 P HA 0.027 nan 4.420 nan 0.000 0.268 71 P C -0.458 176.752 177.300 -0.149 0.000 1.205 71 P CA -0.008 63.014 63.100 -0.130 0.000 0.771 71 P CB 0.927 32.579 31.700 -0.081 0.000 0.858 72 S N 0.622 116.147 115.700 -0.290 0.000 2.526 72 S HA 0.544 5.014 4.470 0.000 0.000 0.293 72 S C 1.154 175.695 174.600 -0.099 0.000 1.092 72 S CA -0.221 57.868 58.200 -0.184 0.000 0.980 72 S CB 1.245 64.333 63.200 -0.186 0.000 1.048 72 S HN 0.409 nan 8.310 nan 0.000 0.483 73 A N 3.684 126.498 122.820 -0.009 0.000 1.902 73 A HA 0.107 4.427 4.320 0.000 0.000 0.217 73 A C 1.081 178.712 177.584 0.078 0.000 1.181 73 A CA 0.938 52.991 52.037 0.027 0.000 0.623 73 A CB -0.441 18.575 19.000 0.027 0.000 0.818 73 A HN 0.840 nan 8.150 nan 0.000 0.443 74 I N -0.289 120.350 120.570 0.115 0.000 2.331 74 I HA 0.544 4.714 4.170 0.000 0.000 0.292 74 I C -0.933 175.336 176.117 0.253 0.000 0.998 74 I CA -0.050 61.335 61.300 0.142 0.000 1.267 74 I CB 1.081 39.142 38.000 0.103 0.000 1.386 74 I HN 0.006 nan 8.210 nan 0.000 0.476 75 S N 7.334 123.133 115.700 0.166 0.000 2.565 75 S HA 0.697 5.167 4.470 0.000 0.000 0.290 75 S C -0.114 174.492 174.600 0.010 0.000 1.150 75 S CA -0.703 57.534 58.200 0.062 0.000 1.058 75 S CB 1.720 64.936 63.200 0.026 0.000 1.032 75 S HN 0.599 nan 8.310 nan 0.000 0.510 76 L N 2.014 123.218 121.223 -0.031 0.000 2.325 76 L HA 0.792 5.132 4.340 0.000 0.000 0.278 76 L C 0.163 176.948 176.870 -0.140 0.000 1.023 76 L CA -0.716 54.103 54.840 -0.035 0.000 0.811 76 L CB 1.419 43.507 42.059 0.047 0.000 1.249 76 L HN 0.684 nan 8.230 nan 0.000 0.431 77 A N 2.275 125.010 122.820 -0.142 0.000 2.350 77 A HA 0.761 5.081 4.320 0.000 0.000 0.318 77 A C -1.053 176.398 177.584 -0.221 0.000 1.132 77 A CA -0.562 51.355 52.037 -0.200 0.000 0.811 77 A CB 1.805 20.728 19.000 -0.129 0.000 1.313 77 A HN 0.707 nan 8.150 nan 0.000 0.454 78 Q N -0.262 119.379 119.800 -0.264 0.000 2.342 78 Q HA 0.683 5.023 4.340 0.000 0.000 0.267 78 Q C -1.579 174.330 176.000 -0.151 0.000 1.038 78 Q CA -0.723 54.942 55.803 -0.228 0.000 0.832 78 Q CB 1.863 30.404 28.738 -0.327 0.000 1.323 78 Q HN 0.340 nan 8.270 nan 0.000 0.448 79 V N 3.413 123.263 119.914 -0.107 0.000 2.313 79 V HA 0.423 4.543 4.120 0.000 0.000 0.278 79 V C -2.230 173.818 176.094 -0.078 0.000 1.017 79 V CA -1.961 60.293 62.300 -0.077 0.000 0.823 79 V CB 0.955 32.751 31.823 -0.045 0.000 1.010 79 V HN 0.796 nan 8.190 nan 0.000 0.443 80 P HA 0.218 nan 4.420 nan 0.000 0.265 80 P C 1.129 178.385 177.300 -0.073 0.000 1.193 80 P CA 1.330 64.385 63.100 -0.075 0.000 0.765 80 P CB 0.750 32.414 31.700 -0.061 0.000 0.823 81 G N 1.572 110.310 108.800 -0.103 0.000 2.234 81 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 81 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 81 G C 0.349 175.136 174.900 -0.190 0.000 0.987 81 G CA -0.098 44.928 45.100 -0.124 0.000 0.625 81 G HN 0.520 nan 8.290 nan 0.000 0.532 82 K N -0.032 120.283 120.400 -0.142 0.000 2.219 82 K HA 0.357 4.678 4.320 0.000 0.000 0.258 82 K C 0.624 177.076 176.600 -0.247 0.000 1.008 82 K CA -0.130 56.101 56.287 -0.093 0.000 0.928 82 K CB 0.313 32.803 32.500 -0.016 0.000 0.983 82 K HN 0.455 nan 8.250 nan 0.000 0.484 83 H N 0.331 119.416 119.070 0.024 0.000 3.170 83 H HA 0.166 4.722 4.556 0.000 0.000 0.264 83 H C -0.063 175.259 175.328 -0.010 0.000 1.113 83 H CA 0.129 56.188 56.048 0.020 0.000 1.194 83 H CB 1.559 31.338 29.762 0.028 0.000 1.553 83 H HN 0.468 nan 8.280 nan 0.000 0.538 84 Q N -0.294 119.552 119.800 0.077 0.000 2.377 84 Q HA 0.215 4.556 4.340 0.000 0.000 0.279 84 Q C -0.800 175.201 176.000 0.002 0.000 1.049 84 Q CA -0.715 55.061 55.803 -0.044 0.000 0.825 84 Q CB 2.520 31.227 28.738 -0.050 0.000 1.401 84 Q HN 0.378 nan 8.270 nan 0.000 0.404 85 H N 0.142 119.224 119.070 0.020 0.000 2.770 85 H HA -0.193 4.364 4.556 0.000 0.000 0.309 85 H C 0.356 175.680 175.328 -0.007 0.000 1.206 85 H CA 0.592 56.645 56.048 0.009 0.000 1.147 85 H CB -0.983 28.785 29.762 0.010 0.000 1.422 85 H HN 0.563 nan 8.280 nan 0.000 0.420 86 Q N 0.067 119.893 119.800 0.042 0.000 2.297 86 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 86 Q C 0.455 176.444 176.000 -0.018 0.000 0.962 86 Q CA 0.809 56.611 55.803 -0.002 0.000 0.879 86 Q CB 0.549 29.265 28.738 -0.037 0.000 0.947 86 Q HN 0.579 nan 8.270 nan 0.000 0.462 87 L N 1.938 123.167 121.223 0.010 0.000 2.282 87 L HA 0.499 4.839 4.340 0.000 0.000 0.288 87 L C -0.267 176.616 176.870 0.021 0.000 1.033 87 L CA -0.810 54.028 54.840 -0.004 0.000 0.807 87 L CB 0.904 42.983 42.059 0.033 0.000 1.209 87 L HN 0.152 nan 8.230 nan 0.000 0.423 88 I N -0.671 119.893 120.570 -0.010 0.000 3.042 88 I HA 0.493 4.663 4.170 0.000 0.000 0.310 88 I C -0.351 175.762 176.117 -0.005 0.000 1.117 88 I CA -0.979 60.321 61.300 -0.000 0.000 1.003 88 I CB 2.005 39.997 38.000 -0.014 0.000 1.228 88 I HN 0.421 nan 8.210 nan 0.000 0.443 89 N N 2.411 121.114 118.700 0.005 0.000 2.440 89 N HA 0.091 4.832 4.740 0.000 0.000 0.265 89 N C 0.728 176.233 175.510 -0.008 0.000 1.239 89 N CA 0.681 53.736 53.050 0.008 0.000 0.909 89 N CB 1.650 40.145 38.487 0.014 0.000 1.066 89 N HN 0.844 nan 8.380 nan 0.000 0.474 90 A N 3.827 126.639 122.820 -0.012 0.000 2.119 90 A HA -0.110 4.210 4.320 0.000 0.000 0.216 90 A C 1.927 179.503 177.584 -0.013 0.000 1.152 90 A CA 0.894 52.916 52.037 -0.026 0.000 0.708 90 A CB -0.200 18.775 19.000 -0.040 0.000 0.805 90 A HN 0.853 nan 8.150 nan 0.000 0.460 91 Q N -0.090 119.711 119.800 0.001 0.000 2.137 91 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 91 Q C 0.846 176.845 176.000 -0.001 0.000 0.960 91 Q CA 1.582 57.388 55.803 0.004 0.000 0.847 91 Q CB 0.066 28.813 28.738 0.015 0.000 0.915 91 Q HN 0.840 nan 8.270 nan 0.000 0.448 92 N N -3.048 115.651 118.700 -0.002 0.000 2.082 92 N HA 0.170 4.910 4.740 0.000 0.000 0.228 92 N C 0.569 176.073 175.510 -0.010 0.000 1.341 92 N CA 0.513 53.560 53.050 -0.005 0.000 0.873 92 N CB 0.891 39.378 38.487 -0.001 0.000 1.137 92 N HN 0.196 nan 8.380 nan 0.000 0.505 93 G N 0.433 109.226 108.800 -0.013 0.000 2.184 93 G HA2 -0.414 3.546 3.960 0.000 0.000 0.264 93 G HA3 -0.414 3.546 3.960 0.000 0.000 0.264 93 G C -0.080 174.808 174.900 -0.020 0.000 0.975 93 G CA 0.488 45.577 45.100 -0.018 0.000 0.642 93 G HN 0.762 nan 8.290 nan 0.000 0.536 94 Q N 1.405 121.196 119.800 -0.015 0.000 2.274 94 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 94 Q C -2.260 173.731 176.000 -0.015 0.000 1.047 94 Q CA -0.941 54.851 55.803 -0.019 0.000 0.907 94 Q CB 0.637 29.370 28.738 -0.008 0.000 1.171 94 Q HN 0.295 nan 8.270 nan 0.000 0.381 95 P HA 0.085 nan 4.420 nan 0.000 0.280 95 P C -1.130 176.192 177.300 0.036 0.000 1.244 95 P CA -0.418 62.672 63.100 -0.018 0.000 0.784 95 P CB 0.706 32.314 31.700 -0.154 0.000 0.913 96 L N 6.254 127.535 121.223 0.097 0.000 2.453 96 L HA 0.361 4.701 4.340 0.000 0.000 0.261 96 L C -1.907 175.098 176.870 0.225 0.000 1.179 96 L CA -1.476 53.436 54.840 0.120 0.000 0.813 96 L CB -0.771 41.345 42.059 0.096 0.000 1.110 96 L HN 0.313 nan 8.230 nan 0.000 0.466 97 P HA 0.037 nan 4.420 nan 0.000 0.267 97 P C -0.703 176.631 177.300 0.057 0.000 1.200 97 P CA -0.162 63.039 63.100 0.167 0.000 0.772 97 P CB 0.180 31.937 31.700 0.095 0.000 0.855 98 T N 1.932 116.407 114.554 -0.131 0.000 2.908 98 T HA 0.094 4.444 4.350 0.000 0.000 0.301 98 T C 0.305 174.968 174.700 -0.062 0.000 1.019 98 T CA 0.030 62.019 62.100 -0.184 0.000 1.152 98 T CB -0.064 68.608 68.868 -0.327 0.000 0.966 98 T HN 0.044 nan 8.240 nan 0.000 0.540 99 V N 4.420 124.316 119.914 -0.031 0.000 2.432 99 V HA 0.129 4.249 4.120 0.000 0.000 0.275 99 V C 0.980 177.062 176.094 -0.020 0.000 1.043 99 V CA -0.369 61.929 62.300 -0.003 0.000 0.925 99 V CB 1.461 33.298 31.823 0.024 0.000 0.985 99 V HN 0.889 nan 8.190 nan 0.000 0.466 100 D N 2.741 123.135 120.400 -0.010 0.000 2.289 100 D HA 0.067 4.707 4.640 0.000 0.000 0.207 100 D C 0.296 176.568 176.300 -0.047 0.000 0.966 100 D CA 1.094 55.080 54.000 -0.024 0.000 0.868 100 D CB 1.236 42.041 40.800 0.009 0.000 0.943 100 D HN 0.339 nan 8.370 nan 0.000 0.514 101 V N 0.762 120.660 119.914 -0.027 0.000 3.023 101 V HA 0.225 4.346 4.120 0.000 0.000 0.294 101 V C -1.957 174.140 176.094 0.004 0.000 1.324 101 V CA -0.888 61.389 62.300 -0.038 0.000 0.979 101 V CB 2.450 34.235 31.823 -0.064 0.000 1.093 101 V HN -0.217 nan 8.190 nan 0.000 0.434 102 I N 5.639 126.237 120.570 0.046 0.000 2.359 102 I HA 0.406 4.576 4.170 0.000 0.000 0.294 102 I C -0.496 175.675 176.117 0.090 0.000 0.987 102 I CA -0.230 61.122 61.300 0.086 0.000 1.225 102 I CB 1.456 39.529 38.000 0.122 0.000 1.366 102 I HN 0.734 nan 8.210 nan 0.000 0.466 103 F N 8.763 128.665 119.950 -0.081 0.000 2.311 103 F HA 0.411 4.939 4.527 0.001 0.000 0.371 103 F C -2.142 173.576 175.800 -0.137 0.000 1.083 103 F CA -2.167 55.752 58.000 -0.136 0.000 1.113 103 F CB 1.268 40.136 39.000 -0.221 0.000 1.349 103 F HN 0.241 nan 8.300 nan 0.000 0.470 104 P HA 0.175 nan 4.420 nan 0.000 0.281 104 P C -0.349 177.011 177.300 0.099 0.000 1.252 104 P CA -0.121 63.019 63.100 0.067 0.000 0.778 104 P CB 2.337 34.016 31.700 -0.036 0.000 0.895 105 I N 3.490 124.034 120.570 -0.044 0.000 3.336 105 I HA 0.094 4.264 4.170 0.000 0.000 0.323 105 I C -0.791 175.070 176.117 -0.427 0.000 1.520 105 I CA -0.518 60.681 61.300 -0.168 0.000 0.959 105 I CB 0.553 38.437 38.000 -0.192 0.000 1.463 105 I HN -0.079 nan 8.210 nan 0.000 0.571 106 V N 2.802 122.543 119.914 -0.288 0.000 2.387 106 V HA 0.177 4.297 4.120 0.000 0.000 0.260 106 V C 0.280 176.246 176.094 -0.212 0.000 1.054 106 V CA -0.206 61.929 62.300 -0.276 0.000 0.967 106 V CB -0.520 31.195 31.823 -0.180 0.000 1.036 106 V HN 0.341 nan 8.190 nan 0.000 0.481 107 H N 3.132 122.208 119.070 0.010 0.000 2.615 107 H HA 0.561 5.117 4.556 0.000 0.000 0.363 107 H C 1.176 176.511 175.328 0.010 0.000 1.148 107 H CA 0.717 56.775 56.048 0.016 0.000 1.401 107 H CB 0.808 30.588 29.762 0.029 0.000 1.461 107 H HN 0.903 nan 8.280 nan 0.000 0.588 108 G N 0.716 109.597 108.800 0.135 0.000 2.583 108 G HA2 -0.358 3.602 3.960 0.000 0.000 0.292 108 G HA3 -0.358 3.602 3.960 0.000 0.000 0.292 108 G C 0.146 175.069 174.900 0.038 0.000 1.203 108 G CA 0.059 45.198 45.100 0.065 0.000 0.987 108 G HN 1.031 nan 8.290 nan 0.000 0.554 109 T N -0.181 114.392 114.554 0.031 0.000 2.928 109 T HA 0.504 4.854 4.350 0.000 0.000 0.305 109 T C 1.600 176.313 174.700 0.021 0.000 1.035 109 T CA 0.938 63.052 62.100 0.024 0.000 1.145 109 T CB 1.131 70.015 68.868 0.028 0.000 0.963 109 T HN 1.832 nan 8.240 nan 0.000 0.545 110 L N 1.154 122.387 121.223 0.017 0.000 3.153 110 L HA -0.290 4.050 4.340 0.000 0.000 0.369 110 L C 2.409 179.278 176.870 -0.001 0.000 3.110 110 L CA 1.853 56.703 54.840 0.015 0.000 2.423 110 L CB -2.043 40.034 42.059 0.030 0.000 2.474 110 L HN 0.846 nan 8.230 nan 0.000 0.797 111 G N -0.917 107.875 108.800 -0.012 0.000 2.418 111 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 111 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 111 G C 1.187 176.069 174.900 -0.029 0.000 1.158 111 G CA 1.214 46.291 45.100 -0.039 0.000 0.771 111 G HN 0.583 nan 8.290 nan 0.000 0.545 112 E N 0.179 120.378 120.200 -0.002 0.000 2.481 112 E HA 0.023 4.373 4.350 0.000 0.000 0.198 112 E C 0.802 177.403 176.600 0.002 0.000 1.027 112 E CA 0.297 56.702 56.400 0.009 0.000 0.900 112 E CB 0.369 30.092 29.700 0.038 0.000 0.993 112 E HN 0.557 nan 8.360 nan 0.000 0.482 113 D N -1.491 118.908 120.400 -0.001 0.000 2.368 113 D HA 0.113 4.753 4.640 0.000 0.000 0.218 113 D C 1.170 177.468 176.300 -0.003 0.000 1.112 113 D CA 0.507 54.508 54.000 0.001 0.000 0.834 113 D CB 0.549 41.353 40.800 0.007 0.000 0.953 113 D HN 0.136 nan 8.370 nan 0.000 0.505 114 G N -0.340 108.451 108.800 -0.014 0.000 2.217 114 G HA2 -0.365 3.595 3.960 0.000 0.000 0.246 114 G HA3 -0.365 3.595 3.960 0.000 0.000 0.246 114 G C 1.404 176.286 174.900 -0.031 0.000 0.990 114 G CA 0.389 45.478 45.100 -0.017 0.000 0.627 114 G HN 0.335 nan 8.290 nan 0.000 0.522 115 S N -0.018 115.667 115.700 -0.024 0.000 2.357 115 S HA 0.041 4.511 4.470 0.000 0.000 0.221 115 S C 2.200 176.775 174.600 -0.041 0.000 1.031 115 S CA 1.510 59.697 58.200 -0.021 0.000 0.982 115 S CB -0.233 62.967 63.200 -0.001 0.000 0.853 115 S HN 0.726 nan 8.310 nan 0.000 0.458 116 L N 2.038 123.232 121.223 -0.047 0.000 2.012 116 L HA -0.155 4.186 4.340 0.000 0.000 0.210 116 L C 2.112 178.859 176.870 -0.205 0.000 1.073 116 L CA 1.864 56.665 54.840 -0.065 0.000 0.748 116 L CB -0.882 41.143 42.059 -0.057 0.000 0.891 116 L HN 0.122 nan 8.230 nan 0.000 0.431 117 Q N 0.455 120.086 119.800 -0.282 0.000 2.135 117 Q HA 0.034 4.375 4.340 0.000 0.000 0.204 117 Q C 1.346 177.210 176.000 -0.227 0.000 0.981 117 Q CA 1.148 56.662 55.803 -0.482 0.000 0.856 117 Q CB -1.043 27.540 28.738 -0.258 0.000 0.902 117 Q HN 0.637 nan 8.270 nan 0.000 0.425 121 R N 1.040 121.635 120.500 0.158 0.000 2.103 121 R HA -0.122 4.218 4.340 0.000 0.000 0.242 121 R C 1.976 178.330 176.300 0.088 0.000 1.142 121 R CA 2.088 58.315 56.100 0.211 0.000 0.960 121 R CB -0.144 30.270 30.300 0.190 0.000 0.858 121 R HN 0.176 nan 8.270 nan 0.000 0.439 122 V N 0.127 120.057 119.914 0.026 0.000 2.515 122 V HA -0.162 3.958 4.120 0.000 0.000 0.250 122 V C 1.908 177.976 176.094 -0.043 0.000 1.058 122 V CA 1.815 64.106 62.300 -0.015 0.000 1.064 122 V CB -0.371 31.431 31.823 -0.036 0.000 0.675 122 V HN 0.450 nan 8.190 nan 0.000 0.461 123 A N -0.481 122.315 122.820 -0.040 0.000 2.278 123 A HA 0.102 4.422 4.320 0.000 0.000 0.212 123 A C 0.934 178.484 177.584 -0.057 0.000 1.213 123 A CA 0.077 52.074 52.037 -0.067 0.000 0.840 123 A CB -0.508 18.448 19.000 -0.074 0.000 0.866 123 A HN 0.605 nan 8.150 nan 0.000 0.489 124 N N -0.801 117.896 118.700 -0.006 0.000 2.721 124 N HA -0.153 4.587 4.740 0.000 0.000 0.249 124 N C -0.683 174.865 175.510 0.064 0.000 1.072 124 N CA 0.839 53.928 53.050 0.064 0.000 0.710 124 N CB -1.403 37.024 38.487 -0.100 0.000 0.993 124 N HN 0.541 nan 8.380 nan 0.000 0.547 125 L N 0.857 122.125 121.223 0.075 0.000 2.264 125 L HA 0.370 4.710 4.340 0.000 0.000 0.289 125 L C -1.860 175.033 176.870 0.037 0.000 1.044 125 L CA -1.581 53.275 54.840 0.027 0.000 0.807 125 L CB 1.073 43.175 42.059 0.071 0.000 1.192 125 L HN -0.231 nan 8.230 nan 0.000 0.425 126 P HA 0.129 nan 4.420 nan 0.000 0.269 126 P C -1.154 176.143 177.300 -0.005 0.000 1.209 126 P CA 0.141 63.054 63.100 -0.310 0.000 0.776 126 P CB 0.419 31.860 31.700 -0.431 0.000 0.876 127 F N -0.342 119.557 119.950 -0.085 0.000 2.654 127 F HA 0.569 5.096 4.527 0.000 0.000 0.308 127 F C -1.282 174.429 175.800 -0.149 0.000 1.108 127 F CA -1.592 56.346 58.000 -0.103 0.000 0.957 127 F CB 0.444 39.408 39.000 -0.060 0.000 1.309 127 F HN -0.065 nan 8.300 nan 0.000 0.446 128 V N 3.057 122.955 119.914 -0.027 0.000 2.686 128 V HA 0.637 4.757 4.120 0.000 0.000 0.295 128 V C 0.792 176.834 176.094 -0.087 0.000 1.055 128 V CA 1.053 63.196 62.300 -0.262 0.000 1.050 128 V CB 0.299 31.660 31.823 -0.770 0.000 0.984 128 V HN 1.549 nan 8.190 nan 0.000 0.482 129 G N 4.352 113.082 108.800 -0.115 0.000 2.627 129 G HA2 -0.142 3.819 3.960 0.000 0.000 0.214 129 G HA3 -0.142 3.819 3.960 0.000 0.000 0.214 129 G C -0.170 174.763 174.900 0.054 0.000 1.331 129 G CA -0.338 44.744 45.100 -0.030 0.000 0.891 129 G HN 0.858 nan 8.290 nan 0.000 0.539 130 S N 0.244 115.976 115.700 0.055 0.000 2.593 130 S HA 0.475 4.945 4.470 0.000 0.000 0.269 130 S C 0.581 175.283 174.600 0.169 0.000 1.334 130 S CA 0.041 58.266 58.200 0.042 0.000 1.015 130 S CB 1.378 64.563 63.200 -0.026 0.000 0.912 130 S HN 0.721 nan 8.310 nan 0.000 0.541 131 D N -0.127 120.350 120.400 0.128 0.000 2.539 131 D HA 0.268 4.908 4.640 0.000 0.000 0.280 131 D C 1.538 177.918 176.300 0.134 0.000 1.208 131 D CA -0.478 53.659 54.000 0.229 0.000 1.088 131 D CB 0.896 41.773 40.800 0.129 0.000 1.149 131 D HN 0.194 nan 8.370 nan 0.000 0.596 132 V N 0.461 120.448 119.914 0.122 0.000 2.220 132 V HA -0.221 3.899 4.120 0.000 0.000 0.246 132 V C 2.455 178.568 176.094 0.031 0.000 1.049 132 V CA 1.463 63.798 62.300 0.057 0.000 1.003 132 V CB -0.612 31.242 31.823 0.052 0.000 0.634 132 V HN 0.454 nan 8.190 nan 0.000 0.444 133 L N 0.300 121.540 121.223 0.027 0.000 1.990 133 L HA -0.173 4.168 4.340 0.000 0.000 0.213 133 L C 2.632 179.503 176.870 0.001 0.000 1.072 133 L CA 2.563 57.410 54.840 0.012 0.000 0.755 133 L CB -1.135 40.929 42.059 0.009 0.000 0.889 133 L HN 0.368 nan 8.230 nan 0.000 0.432 134 S N -1.382 114.314 115.700 -0.007 0.000 2.356 134 S HA -0.182 4.289 4.470 0.000 0.000 0.223 134 S C 2.063 176.647 174.600 -0.025 0.000 1.032 134 S CA 1.620 59.801 58.200 -0.032 0.000 1.005 134 S CB -0.389 62.773 63.200 -0.065 0.000 0.867 134 S HN 0.683 nan 8.310 nan 0.000 0.449 135 S N 1.651 117.347 115.700 -0.006 0.000 2.356 135 S HA -0.029 4.441 4.470 0.000 0.000 0.223 135 S C 2.261 176.858 174.600 -0.004 0.000 1.032 135 S CA 1.139 59.336 58.200 -0.004 0.000 1.005 135 S CB -0.854 62.349 63.200 0.005 0.000 0.867 135 S HN 0.710 nan 8.310 nan 0.000 0.449 136 A N 1.761 124.581 122.820 0.001 0.000 1.883 136 A HA 0.016 4.336 4.320 0.000 0.000 0.217 136 A C 2.384 179.968 177.584 0.000 0.000 1.186 136 A CA 1.911 53.950 52.037 0.004 0.000 0.624 136 A CB -1.196 17.810 19.000 0.009 0.000 0.822 136 A HN 0.539 nan 8.150 nan 0.000 0.444 137 A N -1.087 121.731 122.820 -0.004 0.000 1.930 137 A HA 0.008 4.328 4.320 0.000 0.000 0.217 137 A C 1.601 179.173 177.584 -0.019 0.000 1.175 137 A CA 1.138 53.170 52.037 -0.008 0.000 0.627 137 A CB -1.125 17.869 19.000 -0.009 0.000 0.815 137 A HN 0.570 nan 8.150 nan 0.000 0.443 141 K N 1.288 121.652 120.400 -0.060 0.000 2.152 141 K HA -0.183 4.137 4.320 0.000 0.000 0.206 141 K C 1.289 177.799 176.600 -0.150 0.000 1.048 141 K CA 1.755 57.976 56.287 -0.110 0.000 0.933 141 K CB 0.176 32.601 32.500 -0.124 0.000 0.721 141 K HN 0.386 nan 8.250 nan 0.000 0.447 142 D N 0.171 120.522 120.400 -0.081 0.000 2.097 142 D HA -0.138 4.502 4.640 0.000 0.000 0.197 142 D C 1.712 178.025 176.300 0.023 0.000 0.984 142 D CA 1.082 55.071 54.000 -0.019 0.000 0.826 142 D CB 0.105 40.959 40.800 0.089 0.000 0.973 142 D HN -0.109 nan 8.370 nan 0.000 0.460 143 V N 0.818 120.745 119.914 0.022 0.000 2.343 143 V HA -0.199 3.921 4.120 0.000 0.000 0.247 143 V C 2.634 178.733 176.094 0.008 0.000 1.051 143 V CA 1.810 64.129 62.300 0.032 0.000 1.036 143 V CB -1.032 30.807 31.823 0.027 0.000 0.654 143 V HN 0.401 nan 8.190 nan 0.000 0.451 144 A N -0.201 122.601 122.820 -0.030 0.000 1.877 144 A HA -0.262 4.059 4.320 0.000 0.000 0.216 144 A C 2.281 179.834 177.584 -0.051 0.000 1.186 144 A CA 2.134 54.146 52.037 -0.042 0.000 0.620 144 A CB -0.480 18.484 19.000 -0.061 0.000 0.822 144 A HN 0.535 nan 8.150 nan 0.000 0.443 145 K N -0.670 119.659 120.400 -0.118 0.000 2.097 145 K HA -0.106 4.214 4.320 0.000 0.000 0.206 145 K C 2.316 178.942 176.600 0.044 0.000 1.049 145 K CA 1.423 57.620 56.287 -0.150 0.000 0.933 145 K CB -0.164 31.993 32.500 -0.571 0.000 0.717 145 K HN 0.385 nan 8.250 nan 0.000 0.442 146 R N 0.522 121.093 120.500 0.119 0.000 2.075 146 R HA -0.059 4.281 4.340 0.000 0.000 0.232 146 R C 2.297 178.655 176.300 0.096 0.000 1.126 146 R CA 1.109 57.312 56.100 0.173 0.000 0.963 146 R CB -0.314 30.086 30.300 0.167 0.000 0.858 146 R HN 0.172 nan 8.270 nan 0.000 0.435 147 L N 0.561 121.818 121.223 0.057 0.000 2.056 147 L HA -0.190 4.151 4.340 0.000 0.000 0.207 147 L C 2.401 179.293 176.870 0.037 0.000 1.078 147 L CA 1.182 56.046 54.840 0.039 0.000 0.749 147 L CB -0.447 41.625 42.059 0.021 0.000 0.901 147 L HN 0.202 nan 8.230 nan 0.000 0.433 148 L N -0.502 120.738 121.223 0.029 0.000 1.989 148 L HA -0.253 4.087 4.340 0.000 0.000 0.211 148 L C 2.844 179.743 176.870 0.047 0.000 1.071 148 L CA 1.376 56.233 54.840 0.027 0.000 0.749 148 L CB -0.570 41.493 42.059 0.007 0.000 0.890 148 L HN 0.253 nan 8.230 nan 0.000 0.431 149 R N 0.535 121.080 120.500 0.074 0.000 2.096 149 R HA -0.276 4.064 4.340 0.000 0.000 0.240 149 R C 1.980 178.320 176.300 0.068 0.000 1.139 149 R CA 2.467 58.623 56.100 0.093 0.000 0.952 149 R CB -0.390 30.000 30.300 0.151 0.000 0.854 149 R HN 0.390 nan 8.270 nan 0.000 0.436 150 D N -0.613 119.825 120.400 0.063 0.000 2.218 150 D HA -0.104 4.536 4.640 0.000 0.000 0.204 150 D C 1.438 177.761 176.300 0.039 0.000 0.976 150 D CA 1.235 55.264 54.000 0.048 0.000 0.853 150 D CB 0.027 40.854 40.800 0.046 0.000 0.939 150 D HN 0.428 nan 8.370 nan 0.000 0.481 151 A N -0.754 122.089 122.820 0.038 0.000 2.235 151 A HA 0.397 4.718 4.320 0.000 0.000 0.208 151 A C 1.902 179.505 177.584 0.032 0.000 1.172 151 A CA 0.929 52.985 52.037 0.033 0.000 0.786 151 A CB -0.583 18.436 19.000 0.031 0.000 0.804 151 A HN 0.494 nan 8.150 nan 0.000 0.479 152 G N -1.494 107.328 108.800 0.036 0.000 2.143 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 152 G C 0.049 174.969 174.900 0.034 0.000 0.981 152 G CA 0.339 45.459 45.100 0.034 0.000 0.665 152 G HN 0.440 nan 8.290 nan 0.000 0.528 153 L N -0.000 121.244 121.223 0.036 0.000 2.379 153 L HA 0.398 4.738 4.340 0.000 0.000 0.269 153 L C 0.720 177.613 176.870 0.039 0.000 1.084 153 L CA -0.927 53.932 54.840 0.032 0.000 0.802 153 L CB 0.817 42.892 42.059 0.027 0.000 1.175 153 L HN 0.140 nan 8.230 nan 0.000 0.448 154 N N 2.102 120.823 118.700 0.036 0.000 2.475 154 N HA 0.436 5.176 4.740 0.000 0.000 0.267 154 N C -0.835 174.704 175.510 0.049 0.000 1.169 154 N CA -0.132 52.946 53.050 0.047 0.000 0.947 154 N CB 0.606 39.120 38.487 0.045 0.000 1.061 154 N HN 0.379 nan 8.380 nan 0.000 0.466 155 I N -1.495 119.117 120.570 0.069 0.000 3.074 155 I HA 0.717 4.887 4.170 0.000 0.000 0.310 155 I C -0.460 175.724 176.117 0.112 0.000 1.153 155 I CA -1.631 59.711 61.300 0.070 0.000 0.993 155 I CB 1.716 39.740 38.000 0.041 0.000 1.237 155 I HN 0.298 nan 8.210 nan 0.000 0.443 156 A N 3.006 125.897 122.820 0.117 0.000 2.520 156 A HA 0.517 4.837 4.320 0.000 0.000 0.245 156 A C -2.364 175.353 177.584 0.221 0.000 1.072 156 A CA -0.966 51.158 52.037 0.144 0.000 0.761 156 A CB -1.007 18.074 19.000 0.135 0.000 1.004 156 A HN 0.582 nan 8.150 nan 0.000 0.499 157 P HA 0.310 nan 4.420 nan 0.000 0.264 157 P C -0.574 176.895 177.300 0.282 0.000 1.183 157 P CA 0.717 63.937 63.100 0.200 0.000 0.763 157 P CB 0.067 31.827 31.700 0.099 0.000 0.807 158 F N 2.419 122.380 119.950 0.019 0.000 2.741 158 F HA 0.749 5.276 4.527 0.000 0.000 0.313 158 F C -1.684 174.106 175.800 -0.018 0.000 1.153 158 F CA -1.397 56.607 58.000 0.007 0.000 0.931 158 F CB 1.106 40.115 39.000 0.016 0.000 1.335 158 F HN 0.271 nan 8.300 nan 0.000 0.460 159 I N -0.292 120.214 120.570 -0.107 0.000 2.969 159 I HA 0.806 4.976 4.170 0.000 0.000 0.307 159 I C -1.557 174.547 176.117 -0.021 0.000 1.149 159 I CA -0.802 60.336 61.300 -0.271 0.000 1.008 159 I CB 2.611 40.392 38.000 -0.366 0.000 1.232 159 I HN 0.694 nan 8.210 nan 0.000 0.435 160 T N 5.484 120.010 114.554 -0.046 0.000 2.792 160 T HA 0.572 4.922 4.350 0.000 0.000 0.280 160 T C -0.315 174.393 174.700 0.013 0.000 0.990 160 T CA -0.451 61.688 62.100 0.064 0.000 0.960 160 T CB 1.415 70.386 68.868 0.171 0.000 0.939 160 T HN 0.377 nan 8.240 nan 0.000 0.439 161 L N 3.712 124.947 121.223 0.021 0.000 2.307 161 L HA 0.637 4.977 4.340 0.000 0.000 0.282 161 L C 1.015 178.047 176.870 0.270 0.000 1.051 161 L CA -0.765 54.157 54.840 0.137 0.000 0.804 161 L CB 1.455 43.605 42.059 0.151 0.000 1.197 161 L HN 0.741 nan 8.230 nan 0.000 0.431 162 T N -1.609 113.146 114.554 0.334 0.000 2.905 162 T HA 0.405 4.755 4.350 0.000 0.000 0.283 162 T C 1.045 175.920 174.700 0.291 0.000 1.031 162 T CA -0.918 61.388 62.100 0.342 0.000 1.002 162 T CB 1.701 70.692 68.868 0.204 0.000 1.200 162 T HN 0.386 nan 8.240 nan 0.000 0.560 163 R N 0.386 120.982 120.500 0.160 0.000 2.152 163 R HA -0.034 4.307 4.340 0.000 0.000 0.232 163 R C 2.354 178.635 176.300 -0.032 0.000 1.117 163 R CA 1.899 57.959 56.100 -0.067 0.000 0.981 163 R CB -1.163 29.108 30.300 -0.049 0.000 0.870 163 R HN 0.951 nan 8.270 nan 0.000 0.451 164 T N -2.924 111.656 114.554 0.042 0.000 3.014 164 T HA -0.003 4.347 4.350 0.000 0.000 0.250 164 T C 1.124 175.872 174.700 0.080 0.000 1.060 164 T CA 0.499 62.628 62.100 0.049 0.000 1.040 164 T CB -0.147 68.746 68.868 0.043 0.000 0.971 164 T HN 0.478 nan 8.240 nan 0.000 0.497 165 N N 0.097 118.873 118.700 0.127 0.000 2.187 165 N HA 0.163 4.903 4.740 0.000 0.000 0.212 165 N C 1.923 177.583 175.510 0.250 0.000 1.152 165 N CA -0.740 52.418 53.050 0.180 0.000 0.872 165 N CB 0.010 38.642 38.487 0.242 0.000 1.025 165 N HN 0.063 nan 8.380 nan 0.000 0.514 166 R N 0.660 121.239 120.500 0.132 0.000 2.117 166 R HA -0.169 4.171 4.340 0.000 0.000 0.243 166 R C 0.436 176.736 176.300 -0.000 0.000 1.143 166 R CA 1.733 57.852 56.100 0.032 0.000 0.968 166 R CB -0.215 29.896 30.300 -0.314 0.000 0.863 166 R HN 0.552 nan 8.270 nan 0.000 0.444 167 H N -1.695 117.482 119.070 0.178 0.000 2.586 167 H HA 0.257 4.813 4.556 0.000 0.000 0.273 167 H C 1.463 176.857 175.328 0.110 0.000 0.997 167 H CA 0.357 56.495 56.048 0.151 0.000 1.177 167 H CB 0.722 30.532 29.762 0.080 0.000 1.471 167 H HN 0.292 nan 8.280 nan 0.000 0.538 168 A N 0.476 123.377 122.820 0.134 0.000 2.125 168 A HA -0.062 4.258 4.320 0.000 0.000 0.219 168 A C 0.040 177.474 177.584 -0.251 0.000 1.156 168 A CA 0.731 52.698 52.037 -0.117 0.000 0.671 168 A CB -0.462 18.361 19.000 -0.294 0.000 0.794 168 A HN 0.200 nan 8.150 nan 0.000 0.459 169 F N 1.071 121.088 119.950 0.112 0.000 2.332 169 F HA 0.346 4.873 4.527 0.000 0.000 0.368 169 F C 0.938 176.810 175.800 0.120 0.000 1.110 169 F CA -0.532 57.525 58.000 0.095 0.000 1.087 169 F CB 1.200 40.268 39.000 0.113 0.000 1.235 169 F HN 0.095 nan 8.300 nan 0.000 0.470 170 S N 2.603 118.423 115.700 0.201 0.000 2.585 170 S HA 0.064 4.535 4.470 0.000 0.000 0.273 170 S C 0.945 175.601 174.600 0.093 0.000 1.339 170 S CA -0.639 57.660 58.200 0.164 0.000 1.028 170 S CB 0.524 63.782 63.200 0.095 0.000 0.906 170 S HN 0.643 nan 8.310 nan 0.000 0.528 171 F N 2.094 122.003 119.950 -0.069 0.000 2.269 171 F HA -0.002 4.525 4.527 0.000 0.000 0.301 171 F C 2.198 177.874 175.800 -0.207 0.000 1.082 171 F CA 1.286 59.087 58.000 -0.331 0.000 1.360 171 F CB -0.824 38.006 39.000 -0.283 0.000 1.041 171 F HN 0.757 nan 8.300 nan 0.000 0.512 172 A N 0.119 122.852 122.820 -0.146 0.000 1.873 172 A HA -0.201 4.119 4.320 0.000 0.000 0.215 172 A C 2.097 179.539 177.584 -0.237 0.000 1.186 172 A CA 1.693 53.609 52.037 -0.203 0.000 0.616 172 A CB -1.005 17.978 19.000 -0.029 0.000 0.823 172 A HN 0.475 nan 8.150 nan 0.000 0.442 173 E N -0.274 119.853 120.200 -0.121 0.000 2.070 173 E HA -0.161 4.189 4.350 0.000 0.000 0.197 173 E C 1.838 178.382 176.600 -0.093 0.000 1.004 173 E CA 1.778 58.146 56.400 -0.053 0.000 0.805 173 E CB -0.277 29.456 29.700 0.054 0.000 0.744 173 E HN 0.270 nan 8.360 nan 0.000 0.451 174 V N 0.808 120.610 119.914 -0.187 0.000 2.358 174 V HA -0.211 3.910 4.120 0.000 0.000 0.246 174 V C 2.395 178.291 176.094 -0.330 0.000 1.047 174 V CA 2.110 64.267 62.300 -0.238 0.000 1.035 174 V CB -0.553 31.066 31.823 -0.340 0.000 0.658 174 V HN 0.384 nan 8.190 nan 0.000 0.452 175 E N 0.756 120.615 120.200 -0.569 0.000 2.110 175 E HA -0.222 4.128 4.350 0.000 0.000 0.193 175 E C 2.332 178.789 176.600 -0.238 0.000 0.988 175 E CA 1.569 57.687 56.400 -0.470 0.000 0.804 175 E CB -0.085 29.215 29.700 -0.667 0.000 0.745 175 E HN 0.719 nan 8.360 nan 0.000 0.458 176 S N 0.021 115.603 115.700 -0.197 0.000 2.447 176 S HA -0.049 4.421 4.470 0.000 0.000 0.233 176 S C 1.930 176.486 174.600 -0.073 0.000 1.006 176 S CA 0.283 58.418 58.200 -0.107 0.000 0.957 176 S CB -0.111 63.040 63.200 -0.081 0.000 0.773 176 S HN 0.187 nan 8.310 nan 0.000 0.507 177 R N 0.528 120.982 120.500 -0.076 0.000 2.080 177 R HA 0.295 4.635 4.340 0.000 0.000 0.222 177 R C 1.613 177.890 176.300 -0.039 0.000 1.107 177 R CA 1.146 57.221 56.100 -0.042 0.000 0.980 177 R CB -0.320 29.964 30.300 -0.027 0.000 0.879 177 R HN 0.461 nan 8.270 nan 0.000 0.439 178 L N -1.063 120.127 121.223 -0.054 0.000 2.966 178 L HA 0.287 4.627 4.340 0.000 0.000 0.262 178 L C 0.803 177.662 176.870 -0.020 0.000 1.165 178 L CA 0.071 54.898 54.840 -0.022 0.000 0.978 178 L CB 0.706 42.762 42.059 -0.005 0.000 1.337 178 L HN 0.263 nan 8.230 nan 0.000 0.563 179 G N 1.451 110.220 108.800 -0.051 0.000 2.749 179 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 179 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 179 G C -0.845 174.038 174.900 -0.029 0.000 1.364 179 G CA -0.408 44.667 45.100 -0.041 0.000 0.888 179 G HN 0.054 nan 8.290 nan 0.000 0.566 180 L N 1.157 122.377 121.223 -0.005 0.000 2.354 180 L HA 0.623 4.964 4.340 0.000 0.000 0.264 180 L C -1.397 175.483 176.870 0.017 0.000 1.008 180 L CA -1.799 53.051 54.840 0.017 0.000 0.819 180 L CB 2.218 44.301 42.059 0.039 0.000 1.339 180 L HN 0.743 nan 8.230 nan 0.000 0.420 181 P HA 0.432 nan 4.420 nan 0.000 0.277 181 P C -1.386 175.915 177.300 0.002 0.000 1.271 181 P CA -0.430 62.657 63.100 -0.022 0.000 0.795 181 P CB 1.029 32.666 31.700 -0.105 0.000 1.101 182 L N -0.661 120.534 121.223 -0.047 0.000 2.370 182 L HA 0.490 4.830 4.340 0.000 0.000 0.266 182 L C -0.489 176.312 176.870 -0.114 0.000 1.002 182 L CA -0.789 54.081 54.840 0.049 0.000 0.818 182 L CB 1.592 43.734 42.059 0.139 0.000 1.325 182 L HN 0.250 nan 8.230 nan 0.000 0.418 183 F N 1.161 121.153 119.950 0.070 0.000 2.469 183 F HA 0.601 5.128 4.527 0.000 0.000 0.332 183 F C -0.093 175.740 175.800 0.055 0.000 1.103 183 F CA -0.833 57.200 58.000 0.055 0.000 0.979 183 F CB 2.080 41.103 39.000 0.037 0.000 1.137 183 F HN -0.045 nan 8.300 nan 0.000 0.463 184 V N 3.864 123.878 119.914 0.167 0.000 2.540 184 V HA 0.558 4.678 4.120 0.000 0.000 0.302 184 V C -0.751 175.376 176.094 0.056 0.000 1.035 184 V CA -0.875 61.470 62.300 0.075 0.000 0.873 184 V CB 1.888 33.705 31.823 -0.010 0.000 0.992 184 V HN 0.785 nan 8.190 nan 0.000 0.428 185 K N 4.890 125.297 120.400 0.012 0.000 2.546 185 K HA 0.641 4.961 4.320 0.000 0.000 0.264 185 K C -3.293 173.269 176.600 -0.063 0.000 0.937 185 K CA -1.936 54.345 56.287 -0.009 0.000 0.833 185 K CB 2.634 35.139 32.500 0.008 0.000 1.378 185 K HN 0.301 nan 8.250 nan 0.000 0.432 186 P HA -0.041 nan 4.420 nan 0.000 0.269 186 P C 0.229 177.490 177.300 -0.065 0.000 1.209 186 P CA -0.007 63.048 63.100 -0.075 0.000 0.776 186 P CB 1.171 32.875 31.700 0.007 0.000 0.876 187 A N 3.636 126.418 122.820 -0.065 0.000 1.898 187 A HA -0.133 4.187 4.320 0.000 0.000 0.216 187 A C 0.726 178.288 177.584 -0.036 0.000 1.181 187 A CA 1.388 53.398 52.037 -0.045 0.000 0.620 187 A CB -1.046 17.942 19.000 -0.018 0.000 0.819 187 A HN 0.661 nan 8.150 nan 0.000 0.442 188 N N 0.342 119.027 118.700 -0.025 0.000 2.558 188 N HA 0.492 5.232 4.740 0.000 0.000 0.242 188 N C -0.697 174.796 175.510 -0.028 0.000 0.979 188 N CA -0.216 52.822 53.050 -0.019 0.000 0.931 188 N CB 1.170 39.656 38.487 -0.002 0.000 1.122 188 N HN 0.228 nan 8.380 nan 0.000 0.508 189 Q N 0.288 120.062 119.800 -0.044 0.000 2.738 189 Q HA 0.650 4.991 4.340 0.000 0.000 0.301 189 Q C -1.034 174.927 176.000 -0.066 0.000 0.901 189 Q CA -0.828 54.933 55.803 -0.071 0.000 0.756 189 Q CB 1.962 30.629 28.738 -0.118 0.000 1.463 189 Q HN 0.583 nan 8.270 nan 0.000 0.432 190 G N -0.536 108.216 108.800 -0.080 0.000 2.619 190 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 190 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 190 G C -0.271 174.584 174.900 -0.076 0.000 1.334 190 G CA 0.211 45.274 45.100 -0.061 0.000 0.934 190 G HN 1.388 nan 8.290 nan 0.000 0.476 191 S N -0.485 115.177 115.700 -0.063 0.000 3.561 191 S HA -0.248 4.222 4.470 0.000 0.000 0.318 191 S C 1.141 175.704 174.600 -0.063 0.000 1.181 191 S CA 1.523 59.686 58.200 -0.062 0.000 0.916 191 S CB -1.799 61.366 63.200 -0.058 0.000 0.966 191 S HN 2.484 nan 8.310 nan 0.000 0.550 192 S N -2.533 113.130 115.700 -0.062 0.000 2.765 192 S HA -0.188 4.282 4.470 0.000 0.000 0.266 192 S C 0.585 175.145 174.600 -0.065 0.000 1.302 192 S CA 1.113 59.288 58.200 -0.041 0.000 1.274 192 S CB -2.213 60.980 63.200 -0.011 0.000 1.559 192 S HN 2.375 nan 8.310 nan 0.000 0.658 193 V N 1.250 121.085 119.914 -0.132 0.000 2.740 193 V HA 0.539 4.659 4.120 0.000 0.000 0.303 193 V C 1.477 177.400 176.094 -0.284 0.000 1.054 193 V CA 1.360 63.526 62.300 -0.224 0.000 1.106 193 V CB 0.694 32.308 31.823 -0.348 0.000 0.957 193 V HN 1.682 nan 8.190 nan 0.000 0.486 194 G N 3.474 112.141 108.800 -0.221 0.000 2.189 194 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 194 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 194 G C 0.120 175.030 174.900 0.017 0.000 0.975 194 G CA 0.253 45.332 45.100 -0.036 0.000 0.644 194 G HN 1.449 nan 8.290 nan 0.000 0.537 195 V N 1.263 121.180 119.914 0.005 0.000 2.432 195 V HA 0.649 4.770 4.120 0.000 0.000 0.275 195 V C 0.378 176.525 176.094 0.088 0.000 1.043 195 V CA 0.185 62.522 62.300 0.062 0.000 0.925 195 V CB 1.617 33.485 31.823 0.075 0.000 0.985 195 V HN 0.388 nan 8.190 nan 0.000 0.466 196 S N 4.062 119.817 115.700 0.092 0.000 2.536 196 S HA 0.512 4.982 4.470 0.000 0.000 0.287 196 S C -0.589 173.981 174.600 -0.050 0.000 1.101 196 S CA -0.897 57.326 58.200 0.038 0.000 0.950 196 S CB 1.894 65.100 63.200 0.010 0.000 1.056 196 S HN 0.724 nan 8.310 nan 0.000 0.481 197 K N 1.617 121.907 120.400 -0.184 0.000 2.174 197 K HA 0.596 4.916 4.320 0.000 0.000 0.275 197 K C -1.340 175.102 176.600 -0.264 0.000 1.015 197 K CA -0.364 55.612 56.287 -0.517 0.000 0.933 197 K CB 0.602 32.780 32.500 -0.537 0.000 1.025 197 K HN 0.402 nan 8.250 nan 0.000 0.463 198 V N 3.500 123.268 119.914 -0.244 0.000 2.531 198 V HA 0.423 4.543 4.120 0.000 0.000 0.301 198 V C 0.067 176.152 176.094 -0.015 0.000 1.034 198 V CA -0.419 61.853 62.300 -0.047 0.000 0.865 198 V CB 1.387 33.283 31.823 0.122 0.000 0.995 198 V HN 1.012 nan 8.190 nan 0.000 0.424 199 A N 4.523 127.342 122.820 -0.002 0.000 2.287 199 A HA 0.432 4.752 4.320 0.000 0.000 0.214 199 A C 0.548 178.168 177.584 0.060 0.000 1.228 199 A CA 0.574 52.624 52.037 0.023 0.000 0.939 199 A CB 0.071 19.061 19.000 -0.016 0.000 0.992 199 A HN 0.923 nan 8.150 nan 0.000 0.502 200 N N -2.063 116.621 118.700 -0.026 0.000 2.902 200 N HA 0.284 5.024 4.740 0.000 0.000 0.268 200 N C 0.133 175.231 175.510 -0.686 0.000 1.450 200 N CA -0.104 52.827 53.050 -0.200 0.000 0.819 200 N CB 0.489 38.893 38.487 -0.138 0.000 1.540 200 N HN -0.051 nan 8.380 nan 0.000 0.545 201 E N -0.529 119.039 120.200 -1.052 0.000 2.106 201 E HA -0.114 4.237 4.350 0.000 0.000 0.192 201 E C 1.667 178.024 176.600 -0.405 0.000 0.984 201 E CA 1.428 57.110 56.400 -1.197 0.000 0.806 201 E CB -0.312 28.937 29.700 -0.752 0.000 0.750 201 E HN 0.617 nan 8.360 nan 0.000 0.458 202 A N 0.723 123.398 122.820 -0.243 0.000 1.877 202 A HA -0.261 4.059 4.320 0.000 0.000 0.216 202 A C 2.098 179.641 177.584 -0.069 0.000 1.186 202 A CA 1.720 53.693 52.037 -0.107 0.000 0.620 202 A CB -0.559 18.394 19.000 -0.078 0.000 0.822 202 A HN 0.333 nan 8.150 nan 0.000 0.443 203 Q N -2.087 117.663 119.800 -0.083 0.000 2.050 203 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 203 Q C 2.042 178.046 176.000 0.007 0.000 0.980 203 Q CA 1.761 57.542 55.803 -0.037 0.000 0.840 203 Q CB -0.388 28.327 28.738 -0.039 0.000 0.898 203 Q HN 0.819 nan 8.270 nan 0.000 0.424 204 Y N 1.549 121.787 120.300 -0.103 0.000 2.114 204 Y HA -0.360 4.190 4.550 0.000 0.000 0.282 204 Y C 2.439 178.362 175.900 0.039 0.000 1.165 204 Y CA 2.147 60.252 58.100 0.008 0.000 1.148 204 Y CB -0.058 38.460 38.460 0.097 0.000 0.972 204 Y HN 0.071 nan 8.280 nan 0.000 0.504 205 Q N 0.281 120.127 119.800 0.078 0.000 2.079 205 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 205 Q C 2.437 178.423 176.000 -0.023 0.000 0.974 205 Q CA 2.060 57.886 55.803 0.039 0.000 0.840 205 Q CB -0.405 28.397 28.738 0.108 0.000 0.898 205 Q HN 0.698 nan 8.270 nan 0.000 0.430 206 Q N -0.978 118.813 119.800 -0.016 0.000 2.050 206 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 206 Q C 1.828 177.812 176.000 -0.026 0.000 0.980 206 Q CA 1.691 57.487 55.803 -0.011 0.000 0.840 206 Q CB -0.287 28.447 28.738 -0.007 0.000 0.898 206 Q HN 0.440 nan 8.270 nan 0.000 0.424 207 A N -0.367 122.416 122.820 -0.062 0.000 1.933 207 A HA -0.142 4.178 4.320 0.000 0.000 0.218 207 A C 2.184 179.713 177.584 -0.092 0.000 1.175 207 A CA 1.589 53.586 52.037 -0.067 0.000 0.628 207 A CB -0.647 18.303 19.000 -0.082 0.000 0.814 207 A HN 0.318 nan 8.150 nan 0.000 0.444 208 V N -0.399 119.410 119.914 -0.174 0.000 2.379 208 V HA -0.170 3.950 4.120 0.000 0.000 0.245 208 V C 3.034 179.179 176.094 0.084 0.000 1.044 208 V CA 1.758 63.985 62.300 -0.123 0.000 1.036 208 V CB -1.112 30.581 31.823 -0.215 0.000 0.664 208 V HN 0.601 nan 8.190 nan 0.000 0.453 209 A N -0.132 122.734 122.820 0.077 0.000 1.933 209 A HA -0.182 4.138 4.320 0.000 0.000 0.218 209 A C 2.141 179.773 177.584 0.080 0.000 1.175 209 A CA 2.013 54.118 52.037 0.113 0.000 0.628 209 A CB -0.533 18.502 19.000 0.058 0.000 0.814 209 A HN 0.444 nan 8.150 nan 0.000 0.444 210 L N -0.023 121.229 121.223 0.047 0.000 1.961 210 L HA -0.082 4.258 4.340 0.000 0.000 0.210 210 L C 2.676 179.595 176.870 0.082 0.000 1.072 210 L CA 2.519 57.390 54.840 0.052 0.000 0.749 210 L CB -1.002 41.115 42.059 0.096 0.000 0.889 210 L HN 0.320 nan 8.230 nan 0.000 0.432 211 A N -1.305 121.573 122.820 0.097 0.000 1.978 211 A HA -0.242 4.078 4.320 0.000 0.000 0.220 211 A C 2.182 179.773 177.584 0.012 0.000 1.170 211 A CA 1.884 53.982 52.037 0.102 0.000 0.636 211 A CB -1.274 17.695 19.000 -0.052 0.000 0.810 211 A HN 0.548 nan 8.150 nan 0.000 0.448 212 F N -0.057 119.891 119.950 -0.003 0.000 2.771 212 F HA -0.028 4.499 4.527 0.000 0.000 0.299 212 F C 2.131 177.869 175.800 -0.104 0.000 1.177 212 F CA 0.831 58.813 58.000 -0.030 0.000 1.450 212 F CB 0.106 39.091 39.000 -0.025 0.000 1.114 212 F HN 0.355 nan 8.300 nan 0.000 0.587 213 E N -0.888 119.262 120.200 -0.083 0.000 2.299 213 E HA -0.085 4.265 4.350 0.000 0.000 0.193 213 E C 1.166 177.477 176.600 -0.482 0.000 0.998 213 E CA 0.760 56.943 56.400 -0.362 0.000 0.851 213 E CB 0.039 29.347 29.700 -0.653 0.000 0.795 213 E HN 0.402 nan 8.360 nan 0.000 0.492 214 F N -0.116 119.828 119.950 -0.010 0.000 2.717 214 F HA 0.259 4.786 4.527 0.000 0.000 0.297 214 F C 0.662 176.401 175.800 -0.102 0.000 1.113 214 F CA -0.080 57.891 58.000 -0.049 0.000 1.319 214 F CB 0.775 39.750 39.000 -0.042 0.000 1.097 214 F HN -0.199 nan 8.300 nan 0.000 0.595 215 D N -2.330 118.084 120.400 0.023 0.000 2.599 215 D HA 0.195 4.835 4.640 0.000 0.000 0.252 215 D C -0.193 176.080 176.300 -0.046 0.000 1.232 215 D CA -0.486 53.461 54.000 -0.088 0.000 0.819 215 D CB 0.978 41.757 40.800 -0.035 0.000 1.401 215 D HN 0.024 nan 8.370 nan 0.000 0.429 216 H N -0.161 119.001 119.070 0.153 0.000 2.548 216 H HA 0.275 4.831 4.556 0.000 0.000 0.265 216 H C -0.053 175.438 175.328 0.272 0.000 0.969 216 H CA 0.393 56.594 56.048 0.254 0.000 1.155 216 H CB 0.750 30.610 29.762 0.163 0.000 1.394 216 H HN -0.211 nan 8.280 nan 0.000 0.570 217 K N 0.958 121.445 120.400 0.145 0.000 2.378 217 K HA 0.508 4.828 4.320 0.000 0.000 0.252 217 K C -1.418 175.044 176.600 -0.229 0.000 0.931 217 K CA -0.706 55.592 56.287 0.019 0.000 0.794 217 K CB 3.479 36.021 32.500 0.069 0.000 1.181 217 K HN -0.179 nan 8.250 nan 0.000 0.425 218 V N 2.771 122.471 119.914 -0.356 0.000 2.531 218 V HA 0.304 4.424 4.120 0.000 0.000 0.301 218 V C -0.580 175.421 176.094 -0.155 0.000 1.034 218 V CA -0.983 61.086 62.300 -0.385 0.000 0.865 218 V CB 1.907 33.284 31.823 -0.744 0.000 0.995 218 V HN 0.480 nan 8.190 nan 0.000 0.424 219 V N 5.585 125.455 119.914 -0.075 0.000 2.509 219 V HA 0.470 4.591 4.120 0.000 0.000 0.284 219 V C -0.154 175.969 176.094 0.049 0.000 1.047 219 V CA -0.364 61.953 62.300 0.028 0.000 0.952 219 V CB 1.850 33.674 31.823 0.001 0.000 0.988 219 V HN 0.619 nan 8.190 nan 0.000 0.469 220 V N 5.652 125.633 119.914 0.112 0.000 2.444 220 V HA 0.545 4.665 4.120 0.000 0.000 0.294 220 V C -0.256 175.955 176.094 0.195 0.000 1.022 220 V CA -0.578 61.804 62.300 0.136 0.000 0.850 220 V CB 1.521 33.423 31.823 0.132 0.000 0.992 220 V HN 1.058 nan 8.190 nan 0.000 0.426 221 E N 3.127 123.453 120.200 0.210 0.000 2.367 221 E HA 0.515 4.865 4.350 0.000 0.000 0.273 221 E C -0.853 175.876 176.600 0.216 0.000 0.903 221 E CA -1.040 55.496 56.400 0.227 0.000 0.764 221 E CB 2.175 31.993 29.700 0.197 0.000 1.252 221 E HN 0.575 nan 8.360 nan 0.000 0.446 222 Q N 1.267 121.171 119.800 0.173 0.000 2.330 222 Q HA 0.153 4.494 4.340 0.000 0.000 0.279 222 Q C -0.059 176.041 176.000 0.167 0.000 1.024 222 Q CA 0.073 55.960 55.803 0.141 0.000 0.900 222 Q CB 0.536 29.332 28.738 0.096 0.000 1.221 222 Q HN 0.733 nan 8.270 nan 0.000 0.396 223 G N 4.579 113.499 108.800 0.200 0.000 2.365 223 G HA2 0.326 4.286 3.960 0.000 0.000 0.249 223 G HA3 0.326 4.286 3.960 0.000 0.000 0.249 223 G C -0.422 174.491 174.900 0.022 0.000 1.288 223 G CA -0.504 44.744 45.100 0.248 0.000 0.887 223 G HN 0.587 nan 8.290 nan 0.000 0.524 224 I N 1.648 122.102 120.570 -0.193 0.000 2.404 224 I HA 0.297 4.468 4.170 0.000 0.000 0.293 224 I C 0.194 176.101 176.117 -0.350 0.000 0.992 224 I CA -1.034 60.091 61.300 -0.293 0.000 1.149 224 I CB 1.772 39.510 38.000 -0.438 0.000 1.315 224 I HN 0.406 nan 8.210 nan 0.000 0.446 225 K N 4.431 124.726 120.400 -0.175 0.000 2.234 225 K HA 0.720 5.040 4.320 0.000 0.000 0.277 225 K C 0.209 176.748 176.600 -0.101 0.000 1.038 225 K CA -0.372 55.839 56.287 -0.127 0.000 0.888 225 K CB 1.851 34.320 32.500 -0.053 0.000 1.091 225 K HN 0.945 nan 8.250 nan 0.000 0.467 226 G N 1.933 110.678 108.800 -0.092 0.000 2.320 226 G HA2 0.147 4.107 3.960 0.000 0.000 0.296 226 G HA3 0.147 4.107 3.960 0.000 0.000 0.296 226 G C -1.486 173.442 174.900 0.046 0.000 1.306 226 G CA -1.121 43.978 45.100 -0.002 0.000 0.836 226 G HN 0.471 nan 8.290 nan 0.000 0.517 227 R N 0.251 120.794 120.500 0.072 0.000 2.539 227 R HA 0.400 4.740 4.340 0.000 0.000 0.275 227 R C -0.368 176.016 176.300 0.141 0.000 1.077 227 R CA -0.290 55.856 56.100 0.077 0.000 1.097 227 R CB 0.989 31.313 30.300 0.040 0.000 1.018 227 R HN 0.471 nan 8.270 nan 0.000 0.483 228 E N 2.996 123.267 120.200 0.118 0.000 2.115 228 E HA 0.221 4.571 4.350 0.000 0.000 0.282 228 E C -0.381 176.215 176.600 -0.006 0.000 0.987 228 E CA -0.342 56.106 56.400 0.081 0.000 0.797 228 E CB 1.070 30.817 29.700 0.079 0.000 1.086 228 E HN 0.221 nan 8.360 nan 0.000 0.397 229 I N 2.584 123.125 120.570 -0.048 0.000 2.474 229 I HA 0.314 4.484 4.170 0.000 0.000 0.294 229 I C 0.259 176.316 176.117 -0.099 0.000 1.005 229 I CA -0.625 60.636 61.300 -0.065 0.000 1.113 229 I CB 1.585 39.552 38.000 -0.054 0.000 1.289 229 I HN 0.457 nan 8.210 nan 0.000 0.436 230 E N 3.397 123.538 120.200 -0.098 0.000 2.299 230 E HA 0.612 4.962 4.350 0.000 0.000 0.265 230 E C -1.415 175.110 176.600 -0.126 0.000 0.911 230 E CA -0.604 55.734 56.400 -0.103 0.000 0.789 230 E CB 3.116 32.765 29.700 -0.086 0.000 1.246 230 E HN 0.608 nan 8.360 nan 0.000 0.427 231 C N 1.342 120.569 119.300 -0.122 0.000 2.686 231 C HA 0.752 5.213 4.460 0.000 0.000 0.318 231 C C -1.044 173.843 174.990 -0.173 0.000 1.160 231 C CA -0.258 58.650 59.018 -0.184 0.000 1.396 231 C CB 0.377 28.025 27.740 -0.154 0.000 1.924 231 C HN 0.818 nan 8.230 nan 0.000 0.471 232 A N 4.853 127.448 122.820 -0.375 0.000 2.260 232 A HA 0.697 5.017 4.320 0.000 0.000 0.308 232 A C -0.595 176.909 177.584 -0.134 0.000 1.254 232 A CA -0.275 51.535 52.037 -0.379 0.000 0.874 232 A CB 0.616 18.933 19.000 -1.139 0.000 1.153 232 A HN 1.048 nan 8.150 nan 0.000 0.527 233 V N 3.462 123.515 119.914 0.231 0.000 2.472 233 V HA 0.549 4.669 4.120 0.000 0.000 0.290 233 V C -0.429 175.869 176.094 0.340 0.000 1.037 233 V CA -0.508 61.877 62.300 0.142 0.000 0.908 233 V CB 1.322 32.994 31.823 -0.251 0.000 0.985 233 V HN 0.817 nan 8.190 nan 0.000 0.454 234 L N 4.007 125.382 121.223 0.252 0.000 2.410 234 L HA 1.037 5.377 4.340 0.000 0.000 0.270 234 L C -0.066 176.787 176.870 -0.027 0.000 0.983 234 L CA 0.795 55.723 54.840 0.148 0.000 0.822 234 L CB 1.604 43.602 42.059 -0.101 0.000 1.285 234 L HN 1.004 nan 8.230 nan 0.000 0.409 235 G N 3.163 111.980 108.800 0.029 0.000 2.353 235 G HA2 0.003 3.963 3.960 0.000 0.000 0.424 235 G HA3 0.003 3.963 3.960 0.000 0.000 0.424 235 G C -0.866 174.113 174.900 0.132 0.000 1.320 235 G CA -0.168 44.948 45.100 0.026 0.000 0.995 235 G HN 0.645 nan 8.290 nan 0.000 0.580 236 N N -0.611 118.142 118.700 0.089 0.000 2.830 236 N HA 0.144 4.884 4.740 0.000 0.000 0.232 236 N C 1.178 176.754 175.510 0.110 0.000 1.062 236 N CA 0.836 53.949 53.050 0.105 0.000 1.204 236 N CB 0.037 38.544 38.487 0.033 0.000 1.589 236 N HN 0.486 nan 8.380 nan 0.000 0.604 237 D N 0.383 120.818 120.400 0.058 0.000 2.289 237 D HA -0.004 4.636 4.640 0.000 0.000 0.207 237 D C 0.032 176.361 176.300 0.048 0.000 0.966 237 D CA 0.806 54.837 54.000 0.051 0.000 0.868 237 D CB -0.014 40.802 40.800 0.026 0.000 0.943 237 D HN 0.096 nan 8.370 nan 0.000 0.514 238 N N 1.197 119.917 118.700 0.034 0.000 2.918 238 N HA 0.149 4.889 4.740 0.000 0.000 0.270 238 N C -2.713 172.797 175.510 0.000 0.000 1.536 238 N CA -1.642 51.419 53.050 0.018 0.000 0.877 238 N CB 0.940 39.431 38.487 0.007 0.000 1.190 238 N HN -0.099 nan 8.380 nan 0.000 0.492 239 P HA 0.095 nan 4.420 nan 0.000 0.271 239 P C -0.704 176.556 177.300 -0.068 0.000 1.216 239 P CA 0.015 63.044 63.100 -0.117 0.000 0.771 239 P CB 0.938 32.465 31.700 -0.289 0.000 0.864 240 Q N 1.081 120.873 119.800 -0.013 0.000 2.309 240 Q HA 0.640 4.980 4.340 0.000 0.000 0.264 240 Q C -0.412 175.723 176.000 0.224 0.000 1.008 240 Q CA -0.782 55.090 55.803 0.116 0.000 0.853 240 Q CB 2.626 31.466 28.738 0.169 0.000 1.314 240 Q HN 0.516 nan 8.270 nan 0.000 0.448 241 A N 1.686 124.578 122.820 0.120 0.000 2.276 241 A HA 0.567 4.887 4.320 0.000 0.000 0.316 241 A C 0.413 177.826 177.584 -0.284 0.000 1.229 241 A CA -0.459 51.547 52.037 -0.052 0.000 0.851 241 A CB 0.542 19.489 19.000 -0.089 0.000 1.165 241 A HN 0.789 nan 8.150 nan 0.000 0.513 242 S N 1.905 117.077 115.700 -0.879 0.000 2.626 242 S HA 0.368 4.838 4.470 0.000 0.000 0.257 242 S C 0.717 174.978 174.600 -0.565 0.000 1.288 242 S CA 0.413 57.877 58.200 -1.226 0.000 0.980 242 S CB 0.328 62.403 63.200 -1.875 0.000 0.975 242 S HN 0.994 nan 8.310 nan 0.000 0.577 243 T N -0.368 113.919 114.554 -0.445 0.000 2.802 243 T HA 0.239 4.589 4.350 0.000 0.000 0.305 243 T C 0.176 174.707 174.700 -0.283 0.000 1.053 243 T CA -0.479 61.456 62.100 -0.274 0.000 1.058 243 T CB -0.544 68.208 68.868 -0.194 0.000 0.988 243 T HN 0.760 nan 8.240 nan 0.000 0.539 244 C N 2.174 121.357 119.300 -0.195 0.000 2.443 244 C HA 0.799 5.259 4.460 0.000 0.000 0.369 244 C C 1.112 176.012 174.990 -0.150 0.000 1.241 244 C CA -0.542 58.374 59.018 -0.171 0.000 2.413 244 C CB 0.294 27.961 27.740 -0.122 0.000 2.451 244 C HN 1.012 nan 8.230 nan 0.000 0.595 245 G N 0.357 109.075 108.800 -0.137 0.000 2.533 245 G HA2 0.621 4.581 3.960 0.000 0.000 0.304 245 G HA3 0.621 4.581 3.960 0.000 0.000 0.304 245 G C -1.820 173.030 174.900 -0.083 0.000 1.263 245 G CA -0.206 44.827 45.100 -0.111 0.000 0.964 245 G HN 0.797 nan 8.290 nan 0.000 0.479 246 E N 0.149 120.311 120.200 -0.064 0.000 2.195 246 E HA 0.620 4.970 4.350 0.000 0.000 0.271 246 E C -1.204 175.373 176.600 -0.038 0.000 0.923 246 E CA -0.785 55.589 56.400 -0.044 0.000 0.790 246 E CB 2.125 31.807 29.700 -0.031 0.000 1.155 246 E HN 0.394 nan 8.360 nan 0.000 0.402 247 I N 4.033 124.587 120.570 -0.027 0.000 2.509 247 I HA 0.381 4.551 4.170 0.000 0.000 0.293 247 I C -1.524 174.593 176.117 0.000 0.000 1.020 247 I CA -0.980 60.308 61.300 -0.020 0.000 1.088 247 I CB 1.735 39.717 38.000 -0.029 0.000 1.267 247 I HN 0.344 nan 8.210 nan 0.000 0.430 248 V N 8.160 128.077 119.914 0.004 0.000 2.350 248 V HA 0.412 4.532 4.120 0.000 0.000 0.285 248 V C -0.250 175.861 176.094 0.028 0.000 1.014 248 V CA -0.468 61.843 62.300 0.018 0.000 0.831 248 V CB 1.237 33.069 31.823 0.015 0.000 1.000 248 V HN 0.507 nan 8.190 nan 0.000 0.433 249 L N 5.615 126.862 121.223 0.040 0.000 2.313 249 L HA 0.591 4.932 4.340 0.000 0.000 0.283 249 L C -0.027 176.882 176.870 0.065 0.000 1.013 249 L CA -0.446 54.426 54.840 0.053 0.000 0.816 249 L CB 1.881 43.972 42.059 0.053 0.000 1.236 249 L HN 0.817 nan 8.230 nan 0.000 0.419 250 N N -0.131 118.619 118.700 0.083 0.000 2.471 250 N HA 0.265 5.005 4.740 0.000 0.000 0.288 250 N C 0.266 175.823 175.510 0.079 0.000 1.220 250 N CA -0.699 52.395 53.050 0.074 0.000 0.893 250 N CB 1.366 39.891 38.487 0.063 0.000 1.256 250 N HN 0.392 nan 8.380 nan 0.000 0.534 251 S N -1.795 113.929 115.700 0.040 0.000 2.605 251 S HA 0.111 4.582 4.470 0.000 0.000 0.217 251 S C 0.498 175.076 174.600 -0.036 0.000 0.958 251 S CA -0.208 58.009 58.200 0.028 0.000 0.919 251 S CB -0.548 62.661 63.200 0.017 0.000 0.780 251 S HN 0.660 nan 8.310 nan 0.000 0.507 252 E N -0.059 120.081 120.200 -0.099 0.000 2.299 252 E HA 0.194 4.544 4.350 0.000 0.000 0.193 252 E C -0.541 175.724 176.600 -0.558 0.000 0.998 252 E CA 0.484 56.672 56.400 -0.354 0.000 0.851 252 E CB 0.186 29.591 29.700 -0.491 0.000 0.795 252 E HN 0.560 nan 8.360 nan 0.000 0.492 260 Y N -0.121 120.180 120.300 0.002 0.000 2.457 260 Y HA 0.586 5.137 4.550 0.001 0.000 0.263 260 Y C 0.011 175.920 175.900 0.014 0.000 1.164 260 Y CA -1.136 56.977 58.100 0.020 0.000 1.274 260 Y CB 0.107 38.580 38.460 0.021 0.000 1.097 260 Y HN -0.071 nan 8.280 nan 0.000 0.523 261 I N 1.120 121.557 120.570 -0.221 0.000 2.474 261 I HA 0.192 4.362 4.170 0.000 0.000 0.294 261 I C -0.585 175.468 176.117 -0.106 0.000 1.005 261 I CA -1.033 60.188 61.300 -0.132 0.000 1.113 261 I CB 1.344 39.217 38.000 -0.212 0.000 1.289 261 I HN -0.095 nan 8.210 nan 0.000 0.436 262 D N 4.760 125.126 120.400 -0.056 0.000 2.455 262 D HA -0.000 4.640 4.640 0.000 0.000 0.241 262 D C 0.289 176.541 176.300 -0.081 0.000 1.138 262 D CA 1.075 55.036 54.000 -0.065 0.000 0.877 262 D CB 0.485 41.258 40.800 -0.045 0.000 1.187 262 D HN 0.541 nan 8.370 nan 0.000 0.451 263 D N 2.166 122.515 120.400 -0.085 0.000 3.059 263 D HA -0.272 4.368 4.640 0.000 0.000 0.220 263 D C -0.399 175.850 176.300 -0.086 0.000 1.169 263 D CA 0.993 54.947 54.000 -0.076 0.000 0.902 263 D CB -1.676 39.086 40.800 -0.063 0.000 1.116 263 D HN 0.802 nan 8.370 nan 0.000 0.417 264 N N -1.032 117.599 118.700 -0.114 0.000 2.725 264 N HA -0.182 4.558 4.740 0.000 0.000 0.251 264 N C 0.817 176.233 175.510 -0.157 0.000 1.031 264 N CA 1.025 53.983 53.050 -0.154 0.000 0.720 264 N CB -1.359 37.057 38.487 -0.117 0.000 0.930 264 N HN 0.568 nan 8.380 nan 0.000 0.543 265 G N -1.580 107.131 108.800 -0.148 0.000 2.337 265 G HA2 -0.188 3.773 3.960 0.000 0.000 0.290 265 G HA3 -0.188 3.773 3.960 0.000 0.000 0.290 265 G C 0.475 175.319 174.900 -0.094 0.000 1.003 265 G CA 0.685 45.708 45.100 -0.128 0.000 0.825 265 G HN 1.025 nan 8.290 nan 0.000 0.509 266 A N -0.931 121.848 122.820 -0.069 0.000 2.313 266 A HA 0.655 4.975 4.320 0.000 0.000 0.261 266 A C 0.775 178.341 177.584 -0.031 0.000 1.090 266 A CA 0.445 52.460 52.037 -0.037 0.000 0.807 266 A CB 0.339 19.326 19.000 -0.022 0.000 1.055 266 A HN 0.821 nan 8.150 nan 0.000 0.492 267 Q N 0.406 120.198 119.800 -0.015 0.000 2.274 267 Q HA 0.363 4.703 4.340 0.000 0.000 0.280 267 Q C -1.311 174.675 176.000 -0.024 0.000 1.047 267 Q CA 0.213 56.007 55.803 -0.016 0.000 0.907 267 Q CB 0.295 29.030 28.738 -0.004 0.000 1.171 267 Q HN 0.452 nan 8.270 nan 0.000 0.381 268 V N 5.279 125.174 119.914 -0.032 0.000 2.487 268 V HA 0.417 4.538 4.120 0.000 0.000 0.298 268 V C -0.726 175.343 176.094 -0.043 0.000 1.028 268 V CA -0.698 61.578 62.300 -0.040 0.000 0.860 268 V CB 2.055 33.848 31.823 -0.049 0.000 0.991 268 V HN 0.616 nan 8.190 nan 0.000 0.427 269 V N 5.667 125.554 119.914 -0.045 0.000 2.483 269 V HA 0.581 4.701 4.120 0.000 0.000 0.297 269 V C -0.532 175.526 176.094 -0.060 0.000 1.027 269 V CA -0.596 61.675 62.300 -0.047 0.000 0.855 269 V CB 2.008 33.809 31.823 -0.037 0.000 0.995 269 V HN 0.567 nan 8.190 nan 0.000 0.424 270 V N 6.534 126.408 119.914 -0.066 0.000 2.483 270 V HA 0.529 4.650 4.120 0.000 0.000 0.297 270 V C -1.914 174.138 176.094 -0.071 0.000 1.027 270 V CA -1.150 61.102 62.300 -0.081 0.000 0.855 270 V CB 2.088 33.853 31.823 -0.096 0.000 0.995 270 V HN 0.834 nan 8.190 nan 0.000 0.424 271 P HA 0.491 nan 4.420 nan 0.000 0.278 271 P C -0.408 176.851 177.300 -0.069 0.000 1.258 271 P CA -0.411 62.639 63.100 -0.083 0.000 0.811 271 P CB 1.030 32.681 31.700 -0.080 0.000 1.063 272 A N 2.015 124.791 122.820 -0.073 0.000 2.546 272 A HA 0.021 4.342 4.320 0.000 0.000 0.243 272 A C 0.693 178.250 177.584 -0.046 0.000 1.063 272 A CA -0.101 51.902 52.037 -0.057 0.000 0.757 272 A CB -0.411 18.554 19.000 -0.059 0.000 0.991 272 A HN 0.432 nan 8.150 nan 0.000 0.503 273 Q N 1.732 121.511 119.800 -0.035 0.000 2.962 273 Q HA 0.238 4.579 4.340 0.000 0.000 0.251 273 Q C -0.017 175.969 176.000 -0.024 0.000 1.380 273 Q CA 0.527 56.313 55.803 -0.028 0.000 0.926 273 Q CB -1.003 27.722 28.738 -0.022 0.000 1.704 273 Q HN 0.713 nan 8.270 nan 0.000 0.563 274 I N -2.595 117.958 120.570 -0.028 0.000 3.042 274 I HA 0.702 4.872 4.170 0.000 0.000 0.310 274 I C -2.515 173.587 176.117 -0.024 0.000 1.117 274 I CA -3.052 58.234 61.300 -0.024 0.000 1.003 274 I CB 1.743 39.728 38.000 -0.025 0.000 1.228 274 I HN -0.081 nan 8.210 nan 0.000 0.443 275 P HA 0.171 nan 4.420 nan 0.000 0.272 275 P C 0.611 177.897 177.300 -0.024 0.000 1.223 275 P CA -0.354 62.734 63.100 -0.019 0.000 0.784 275 P CB 0.926 32.617 31.700 -0.014 0.000 0.923 276 S N 0.252 115.938 115.700 -0.023 0.000 2.423 276 S HA -0.189 4.281 4.470 0.000 0.000 0.231 276 S C 1.691 176.276 174.600 -0.025 0.000 1.014 276 S CA 1.045 59.229 58.200 -0.027 0.000 0.965 276 S CB -0.654 62.532 63.200 -0.024 0.000 0.785 276 S HN 0.569 nan 8.310 nan 0.000 0.495 277 E N 0.758 120.947 120.200 -0.019 0.000 2.072 277 E HA -0.072 4.278 4.350 0.000 0.000 0.191 277 E C 1.869 178.459 176.600 -0.017 0.000 0.985 277 E CA 1.190 57.581 56.400 -0.016 0.000 0.801 277 E CB -0.114 29.579 29.700 -0.011 0.000 0.750 277 E HN 0.448 nan 8.360 nan 0.000 0.452 278 V N 1.341 121.244 119.914 -0.018 0.000 2.358 278 V HA -0.238 3.882 4.120 0.000 0.000 0.246 278 V C 2.163 178.240 176.094 -0.028 0.000 1.047 278 V CA 1.830 64.119 62.300 -0.018 0.000 1.035 278 V CB -0.758 31.056 31.823 -0.015 0.000 0.658 278 V HN 0.325 nan 8.190 nan 0.000 0.452 279 N N 0.904 119.583 118.700 -0.036 0.000 2.036 279 N HA -0.225 4.515 4.740 0.000 0.000 0.195 279 N C 1.520 177.000 175.510 -0.052 0.000 1.037 279 N CA 2.147 55.167 53.050 -0.051 0.000 0.855 279 N CB -0.325 38.128 38.487 -0.056 0.000 1.033 279 N HN 0.441 nan 8.380 nan 0.000 0.423 280 D N -0.140 120.236 120.400 -0.041 0.000 2.144 280 D HA -0.146 4.494 4.640 0.000 0.000 0.199 280 D C 1.707 177.989 176.300 -0.029 0.000 0.984 280 D CA 0.781 54.759 54.000 -0.036 0.000 0.834 280 D CB -0.233 40.552 40.800 -0.025 0.000 0.955 280 D HN 0.457 nan 8.370 nan 0.000 0.465 281 K N 0.573 120.959 120.400 -0.024 0.000 2.097 281 K HA -0.085 4.235 4.320 0.000 0.000 0.206 281 K C 2.147 178.734 176.600 -0.021 0.000 1.049 281 K CA 0.722 56.998 56.287 -0.017 0.000 0.933 281 K CB -0.035 32.458 32.500 -0.011 0.000 0.717 281 K HN 0.104 nan 8.250 nan 0.000 0.442 282 I N 0.563 121.114 120.570 -0.032 0.000 2.286 282 I HA -0.212 3.958 4.170 0.000 0.000 0.245 282 I C 2.368 178.457 176.117 -0.047 0.000 1.104 282 I CA 0.840 62.117 61.300 -0.039 0.000 1.397 282 I CB -0.183 37.787 38.000 -0.049 0.000 1.072 282 I HN 0.140 nan 8.210 nan 0.000 0.417 283 R N 1.040 121.505 120.500 -0.059 0.000 2.096 283 R HA -0.207 4.133 4.340 0.000 0.000 0.240 283 R C 2.454 178.730 176.300 -0.039 0.000 1.139 283 R CA 1.794 57.855 56.100 -0.066 0.000 0.952 283 R CB -0.668 29.586 30.300 -0.077 0.000 0.854 283 R HN 0.371 nan 8.270 nan 0.000 0.436 284 A N 1.119 123.924 122.820 -0.025 0.000 1.902 284 A HA -0.134 4.186 4.320 0.000 0.000 0.217 284 A C 2.197 179.781 177.584 -0.000 0.000 1.181 284 A CA 1.238 53.269 52.037 -0.010 0.000 0.623 284 A CB -0.483 18.514 19.000 -0.005 0.000 0.818 284 A HN 0.209 nan 8.150 nan 0.000 0.443 285 I N -0.390 120.178 120.570 -0.004 0.000 2.252 285 I HA -0.269 3.901 4.170 0.000 0.000 0.245 285 I C 2.972 179.097 176.117 0.012 0.000 1.102 285 I CA 0.962 62.264 61.300 0.004 0.000 1.385 285 I CB -0.351 37.648 38.000 -0.003 0.000 1.064 285 I HN 0.379 nan 8.210 nan 0.000 0.414 286 A N 1.076 123.896 122.820 0.001 0.000 1.940 286 A HA -0.198 4.122 4.320 0.000 0.000 0.219 286 A C 2.271 179.891 177.584 0.059 0.000 1.176 286 A CA 1.541 53.589 52.037 0.019 0.000 0.631 286 A CB -0.768 18.223 19.000 -0.016 0.000 0.814 286 A HN 0.392 nan 8.150 nan 0.000 0.446 287 I N -0.642 119.945 120.570 0.029 0.000 2.252 287 I HA -0.306 3.864 4.170 0.000 0.000 0.245 287 I C 2.766 178.946 176.117 0.105 0.000 1.102 287 I CA 1.500 62.827 61.300 0.045 0.000 1.385 287 I CB -0.500 37.501 38.000 0.000 0.000 1.064 287 I HN 0.449 nan 8.210 nan 0.000 0.414 288 Q N 0.677 120.519 119.800 0.070 0.000 2.135 288 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 288 Q C 2.435 178.486 176.000 0.085 0.000 0.981 288 Q CA 1.798 57.642 55.803 0.069 0.000 0.856 288 Q CB -0.325 28.439 28.738 0.044 0.000 0.902 288 Q HN 0.588 nan 8.270 nan 0.000 0.425 289 A N 0.266 123.138 122.820 0.087 0.000 1.873 289 A HA -0.215 4.105 4.320 0.000 0.000 0.215 289 A C 1.886 179.539 177.584 0.114 0.000 1.186 289 A CA 1.229 53.313 52.037 0.077 0.000 0.616 289 A CB -0.907 18.128 19.000 0.059 0.000 0.823 289 A HN 0.482 nan 8.150 nan 0.000 0.442 290 Y N 0.505 120.818 120.300 0.022 0.000 2.165 290 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 290 Y C 2.621 178.538 175.900 0.028 0.000 1.155 290 Y CA 2.482 60.602 58.100 0.033 0.000 1.164 290 Y CB -0.197 38.293 38.460 0.051 0.000 0.978 290 Y HN 0.436 nan 8.280 nan 0.000 0.513 291 Q N -1.353 118.575 119.800 0.215 0.000 2.123 291 Q HA -0.137 4.203 4.340 0.000 0.000 0.199 291 Q C 2.124 178.151 176.000 0.045 0.000 0.966 291 Q CA 1.883 57.761 55.803 0.125 0.000 0.845 291 Q CB -0.133 28.678 28.738 0.123 0.000 0.907 291 Q HN 0.386 nan 8.270 nan 0.000 0.439 292 T N 0.999 115.579 114.554 0.043 0.000 2.821 292 T HA -0.055 4.296 4.350 0.000 0.000 0.267 292 T C 1.339 176.037 174.700 -0.004 0.000 1.046 292 T CA 0.693 62.806 62.100 0.021 0.000 1.139 292 T CB 0.070 68.954 68.868 0.026 0.000 0.871 292 T HN 0.116 nan 8.240 nan 0.000 0.454 293 L N 0.690 121.896 121.223 -0.028 0.000 2.591 293 L HA 0.253 4.593 4.340 0.000 0.000 0.228 293 L C 1.858 178.672 176.870 -0.094 0.000 1.133 293 L CA 0.732 55.538 54.840 -0.057 0.000 0.880 293 L CB -1.355 40.663 42.059 -0.068 0.000 1.033 293 L HN 0.520 nan 8.230 nan 0.000 0.450 294 G N 0.238 108.979 108.800 -0.100 0.000 2.225 294 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 294 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 294 G C 0.639 175.421 174.900 -0.195 0.000 1.024 294 G CA 0.374 45.410 45.100 -0.107 0.000 0.784 294 G HN 0.403 nan 8.290 nan 0.000 0.507 295 C N 0.139 119.197 119.300 -0.404 0.000 2.703 295 C HA 0.639 5.099 4.460 0.000 0.000 0.411 295 C C 1.129 175.832 174.990 -0.478 0.000 1.290 295 C CA 0.416 59.084 59.018 -0.584 0.000 2.054 295 C CB 0.438 27.483 27.740 -1.158 0.000 2.732 295 C HN 1.353 nan 8.230 nan 0.000 0.650 296 A N 1.808 124.499 122.820 -0.215 0.000 2.435 296 A HA 0.912 5.232 4.320 0.000 0.000 0.304 296 A C 0.041 177.671 177.584 0.078 0.000 1.064 296 A CA 0.434 52.464 52.037 -0.012 0.000 0.727 296 A CB 0.917 19.893 19.000 -0.039 0.000 1.284 296 A HN 2.536 nan 8.150 nan 0.000 0.415 300 R N 1.035 121.723 120.500 0.313 0.000 2.387 300 R HA 0.652 4.992 4.340 0.000 0.000 0.314 300 R C -1.530 174.848 176.300 0.129 0.000 0.958 300 R CA -0.375 55.885 56.100 0.266 0.000 0.846 300 R CB 1.449 31.900 30.300 0.251 0.000 1.147 300 R HN 0.579 nan 8.270 nan 0.000 0.447 301 V N 4.540 124.501 119.914 0.079 0.000 2.398 301 V HA 0.263 4.383 4.120 0.000 0.000 0.286 301 V C -0.692 175.371 176.094 -0.053 0.000 1.026 301 V CA -0.749 61.561 62.300 0.017 0.000 0.868 301 V CB 1.663 33.505 31.823 0.032 0.000 0.982 301 V HN 0.745 nan 8.190 nan 0.000 0.443 302 D N 3.882 124.218 120.400 -0.106 0.000 2.256 302 D HA 0.585 5.225 4.640 0.000 0.000 0.240 302 D C -0.145 175.982 176.300 -0.289 0.000 1.062 302 D CA -0.078 53.812 54.000 -0.182 0.000 0.832 302 D CB 2.269 42.950 40.800 -0.197 0.000 1.135 302 D HN 0.486 nan 8.370 nan 0.000 0.484 303 V N -1.507 118.228 119.914 -0.298 0.000 3.126 303 V HA 0.713 4.833 4.120 0.000 0.000 0.314 303 V C -0.982 174.858 176.094 -0.422 0.000 1.138 303 V CA -0.953 61.133 62.300 -0.356 0.000 1.034 303 V CB 1.610 33.339 31.823 -0.157 0.000 1.075 303 V HN 0.179 nan 8.190 nan 0.000 0.442 304 F N 1.938 121.858 119.950 -0.049 0.000 2.421 304 F HA 0.746 5.273 4.527 0.000 0.000 0.337 304 F C -0.178 175.603 175.800 -0.032 0.000 1.105 304 F CA -1.000 56.972 58.000 -0.046 0.000 1.049 304 F CB 1.615 40.584 39.000 -0.052 0.000 1.139 304 F HN 0.465 nan 8.300 nan 0.000 0.479 305 L N 4.136 125.455 121.223 0.160 0.000 2.276 305 L HA 0.467 4.807 4.340 0.000 0.000 0.286 305 L C 0.408 177.320 176.870 0.071 0.000 1.024 305 L CA -0.215 54.674 54.840 0.082 0.000 0.826 305 L CB 0.486 42.569 42.059 0.041 0.000 1.211 305 L HN 0.787 nan 8.230 nan 0.000 0.422 306 T N 1.592 116.180 114.554 0.057 0.000 2.732 306 T HA 0.457 4.807 4.350 0.000 0.000 0.287 306 T C 1.331 176.043 174.700 0.020 0.000 0.993 306 T CA -0.004 62.115 62.100 0.032 0.000 0.966 306 T CB 0.853 69.737 68.868 0.026 0.000 1.047 306 T HN 0.675 nan 8.240 nan 0.000 0.527 307 A N 0.482 123.309 122.820 0.012 0.000 1.969 307 A HA 0.014 4.334 4.320 0.000 0.000 0.218 307 A C 1.455 179.044 177.584 0.009 0.000 1.169 307 A CA 1.535 53.577 52.037 0.008 0.000 0.635 307 A CB -1.073 17.930 19.000 0.004 0.000 0.810 307 A HN 0.955 nan 8.150 nan 0.000 0.445 308 D N -0.610 119.796 120.400 0.010 0.000 2.434 308 D HA 0.143 4.783 4.640 0.000 0.000 0.232 308 D C 0.088 176.395 176.300 0.012 0.000 1.166 308 D CA -0.142 53.864 54.000 0.010 0.000 0.830 308 D CB -0.216 40.590 40.800 0.010 0.000 0.960 308 D HN 0.245 nan 8.370 nan 0.000 0.497 309 N N 0.473 119.181 118.700 0.013 0.000 2.708 309 N HA -0.163 4.577 4.740 0.000 0.000 0.251 309 N C -0.616 174.904 175.510 0.017 0.000 1.123 309 N CA 0.832 53.890 53.050 0.013 0.000 0.739 309 N CB -0.672 37.819 38.487 0.007 0.000 1.113 309 N HN 0.429 nan 8.380 nan 0.000 0.561 310 E N 0.258 120.472 120.200 0.023 0.000 2.354 310 E HA 0.293 4.643 4.350 0.000 0.000 0.269 310 E C 0.220 176.843 176.600 0.038 0.000 1.036 310 E CA -0.231 56.186 56.400 0.028 0.000 0.876 310 E CB 1.335 31.055 29.700 0.032 0.000 1.009 310 E HN -0.024 nan 8.360 nan 0.000 0.416 311 V N 3.340 123.274 119.914 0.034 0.000 2.384 311 V HA 0.240 4.360 4.120 0.000 0.000 0.287 311 V C -0.091 176.028 176.094 0.042 0.000 1.020 311 V CA -0.747 61.572 62.300 0.033 0.000 0.850 311 V CB 1.687 33.516 31.823 0.010 0.000 0.987 311 V HN 0.319 nan 8.190 nan 0.000 0.436 312 V N 6.537 126.492 119.914 0.069 0.000 2.409 312 V HA 0.466 4.586 4.120 0.000 0.000 0.291 312 V C 0.021 176.113 176.094 -0.005 0.000 1.020 312 V CA -0.534 61.817 62.300 0.085 0.000 0.848 312 V CB 1.761 33.704 31.823 0.201 0.000 0.990 312 V HN 0.690 nan 8.190 nan 0.000 0.430 313 I N 4.173 124.722 120.570 -0.036 0.000 2.471 313 I HA 0.154 4.324 4.170 0.000 0.000 0.286 313 I C 1.223 177.238 176.117 -0.170 0.000 1.079 313 I CA 0.278 61.512 61.300 -0.111 0.000 1.398 313 I CB 0.760 38.721 38.000 -0.065 0.000 1.403 313 I HN 0.705 nan 8.210 nan 0.000 0.530 314 N N 4.642 123.147 118.700 -0.324 0.000 2.511 314 N HA 0.084 4.824 4.740 0.000 0.000 0.190 314 N C -0.065 175.308 175.510 -0.228 0.000 1.037 314 N CA 0.662 53.494 53.050 -0.364 0.000 0.895 314 N CB 0.593 38.591 38.487 -0.815 0.000 1.149 314 N HN 0.692 nan 8.380 nan 0.000 0.437 315 E N -0.898 119.176 120.200 -0.209 0.000 2.412 315 E HA 0.461 4.812 4.350 0.000 0.000 0.279 315 E C -1.593 174.954 176.600 -0.088 0.000 0.984 315 E CA -0.606 55.713 56.400 -0.135 0.000 0.788 315 E CB 1.674 31.297 29.700 -0.128 0.000 1.277 315 E HN 0.067 nan 8.360 nan 0.000 0.455 316 I N 2.929 123.467 120.570 -0.054 0.000 2.447 316 I HA 0.374 4.544 4.170 0.000 0.000 0.287 316 I C -0.875 175.241 176.117 -0.003 0.000 1.023 316 I CA -0.872 60.421 61.300 -0.012 0.000 1.083 316 I CB 1.718 39.714 38.000 -0.007 0.000 1.245 316 I HN 0.321 nan 8.210 nan 0.000 0.434 317 N N 4.313 123.029 118.700 0.027 0.000 2.407 317 N HA 0.210 4.950 4.740 0.000 0.000 0.277 317 N C 0.766 176.310 175.510 0.056 0.000 0.995 317 N CA -0.242 52.827 53.050 0.032 0.000 0.903 317 N CB 2.410 40.915 38.487 0.030 0.000 1.218 317 N HN 0.659 nan 8.380 nan 0.000 0.487 318 T N -0.903 113.674 114.554 0.038 0.000 3.043 318 T HA 0.134 4.485 4.350 0.000 0.000 0.263 318 T C 0.825 175.548 174.700 0.038 0.000 1.094 318 T CA 0.569 62.688 62.100 0.032 0.000 1.127 318 T CB 0.125 68.998 68.868 0.007 0.000 0.905 318 T HN 0.353 nan 8.240 nan 0.000 0.490 319 L N 2.876 124.144 121.223 0.075 0.000 2.495 319 L HA 0.434 4.774 4.340 0.000 0.000 0.248 319 L C -2.649 174.361 176.870 0.232 0.000 1.229 319 L CA -2.207 52.715 54.840 0.136 0.000 0.942 319 L CB 1.525 43.669 42.059 0.143 0.000 1.242 319 L HN 0.041 nan 8.230 nan 0.000 0.484 320 P HA 0.095 nan 4.420 nan 0.000 0.274 320 P C 0.394 177.770 177.300 0.128 0.000 1.246 320 P CA -0.048 63.109 63.100 0.094 0.000 0.795 320 P CB 0.877 32.658 31.700 0.136 0.000 1.006 321 G N 0.260 108.996 108.800 -0.107 0.000 2.287 321 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 321 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 321 G C -0.584 174.484 174.900 0.280 0.000 1.258 321 G CA -0.139 44.929 45.100 -0.054 0.000 0.884 321 G HN 0.502 nan 8.290 nan 0.000 0.518 322 F N 1.566 121.634 119.950 0.197 0.000 2.815 322 F HA 0.228 4.755 4.527 0.000 0.000 0.335 322 F C 1.577 177.527 175.800 0.251 0.000 1.179 322 F CA -0.254 57.895 58.000 0.248 0.000 1.204 322 F CB 0.444 39.571 39.000 0.211 0.000 1.050 322 F HN 0.659 nan 8.300 nan 0.000 0.510 323 T N -1.734 112.952 114.554 0.221 0.000 2.748 323 T HA -0.009 4.341 4.350 0.000 0.000 0.304 323 T C 1.481 176.165 174.700 -0.026 0.000 1.041 323 T CA -0.048 62.128 62.100 0.126 0.000 1.033 323 T CB 0.647 69.546 68.868 0.052 0.000 0.995 323 T HN 0.377 nan 8.240 nan 0.000 0.536 324 N N 0.922 119.546 118.700 -0.127 0.000 2.513 324 N HA -0.115 4.625 4.740 0.000 0.000 0.187 324 N C 1.312 176.633 175.510 -0.315 0.000 1.056 324 N CA 1.605 54.410 53.050 -0.409 0.000 0.907 324 N CB -0.875 37.446 38.487 -0.276 0.000 0.954 324 N HN 0.922 nan 8.380 nan 0.000 0.445 325 I N -4.784 115.681 120.570 -0.174 0.000 3.947 325 I HA 0.409 4.580 4.170 0.000 0.000 0.327 325 I C -0.261 175.796 176.117 -0.100 0.000 1.519 325 I CA -0.694 60.526 61.300 -0.134 0.000 1.122 325 I CB 0.335 38.279 38.000 -0.093 0.000 1.146 325 I HN -0.216 nan 8.210 nan 0.000 0.442 329 P HA -0.105 nan 4.420 nan 0.000 0.217 329 P C 1.154 178.442 177.300 -0.019 0.000 1.150 329 P CA 1.798 64.897 63.100 -0.002 0.000 0.832 329 P CB 0.102 31.752 31.700 -0.083 0.000 0.787 330 K N -0.350 119.993 120.400 -0.095 0.000 2.097 330 K HA -0.022 4.298 4.320 0.000 0.000 0.205 330 K C 2.128 178.654 176.600 -0.123 0.000 1.050 330 K CA 0.982 57.207 56.287 -0.103 0.000 0.938 330 K CB -1.133 31.299 32.500 -0.113 0.000 0.718 330 K HN 0.246 nan 8.250 nan 0.000 0.442 331 L N -1.347 119.750 121.223 -0.210 0.000 2.042 331 L HA -0.187 4.153 4.340 0.000 0.000 0.210 331 L C 2.343 178.994 176.870 -0.365 0.000 1.076 331 L CA 1.443 56.078 54.840 -0.341 0.000 0.749 331 L CB -0.417 41.332 42.059 -0.516 0.000 0.893 331 L HN 0.258 nan 8.230 nan 0.000 0.432 332 W N -0.124 121.055 121.300 -0.202 0.000 2.418 332 W HA -0.177 4.483 4.660 0.000 0.000 0.292 332 W C 2.806 179.285 176.519 -0.066 0.000 1.213 332 W CA 0.817 58.081 57.345 -0.134 0.000 1.283 332 W CB -0.096 29.295 29.460 -0.116 0.000 1.119 332 W HN 0.193 nan 8.180 nan 0.000 0.542 333 Q N 0.473 120.368 119.800 0.158 0.000 2.135 333 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 333 Q C 2.102 178.130 176.000 0.047 0.000 0.981 333 Q CA 1.961 57.821 55.803 0.096 0.000 0.856 333 Q CB -0.322 28.441 28.738 0.041 0.000 0.902 333 Q HN 0.218 nan 8.270 nan 0.000 0.425 334 A N -0.713 122.104 122.820 -0.006 0.000 2.208 334 A HA 0.057 4.377 4.320 0.000 0.000 0.209 334 A C 1.520 179.087 177.584 -0.028 0.000 1.161 334 A CA 0.795 52.811 52.037 -0.035 0.000 0.782 334 A CB 0.260 19.211 19.000 -0.082 0.000 0.816 334 A HN 0.275 nan 8.150 nan 0.000 0.477 335 S N -1.444 114.265 115.700 0.014 0.000 2.593 335 S HA 0.425 4.896 4.470 0.000 0.000 0.236 335 S C 1.086 175.777 174.600 0.151 0.000 0.991 335 S CA 0.434 58.663 58.200 0.048 0.000 0.963 335 S CB 0.464 63.648 63.200 -0.026 0.000 0.865 335 S HN 1.482 nan 8.310 nan 0.000 0.488 336 G N 1.365 110.240 108.800 0.124 0.000 2.141 336 G HA2 -0.197 3.763 3.960 0.000 0.000 0.231 336 G HA3 -0.197 3.763 3.960 0.000 0.000 0.231 336 G C -0.399 174.574 174.900 0.122 0.000 0.984 336 G CA -0.145 45.020 45.100 0.108 0.000 0.660 336 G HN 0.433 nan 8.290 nan 0.000 0.525 337 L N 1.755 123.083 121.223 0.175 0.000 2.377 337 L HA 0.765 5.105 4.340 0.000 0.000 0.270 337 L C 0.789 177.749 176.870 0.150 0.000 0.991 337 L CA 0.103 55.021 54.840 0.130 0.000 0.851 337 L CB 1.086 43.186 42.059 0.069 0.000 1.218 337 L HN 0.411 nan 8.230 nan 0.000 0.420 338 G N 1.871 110.742 108.800 0.118 0.000 2.606 338 G HA2 0.023 3.983 3.960 0.000 0.000 0.252 338 G HA3 0.023 3.983 3.960 0.000 0.000 0.252 338 G C 0.282 175.306 174.900 0.208 0.000 1.206 338 G CA -0.082 45.106 45.100 0.146 0.000 0.861 338 G HN 0.659 nan 8.290 nan 0.000 0.561 339 Y N 0.668 121.012 120.300 0.072 0.000 2.151 339 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 339 Y C 3.173 179.154 175.900 0.135 0.000 1.166 339 Y CA 2.437 60.593 58.100 0.093 0.000 1.163 339 Y CB -0.463 38.034 38.460 0.061 0.000 0.974 339 Y HN 0.494 nan 8.280 nan 0.000 0.511 340 T N -0.246 114.406 114.554 0.164 0.000 2.701 340 T HA -0.153 4.197 4.350 0.000 0.000 0.263 340 T C 1.410 176.164 174.700 0.089 0.000 1.040 340 T CA 1.583 63.739 62.100 0.093 0.000 1.147 340 T CB -0.340 68.593 68.868 0.107 0.000 0.865 340 T HN 0.280 nan 8.240 nan 0.000 0.426 341 D N 0.962 121.415 120.400 0.089 0.000 2.178 341 D HA -0.021 4.619 4.640 0.000 0.000 0.202 341 D C 2.002 178.326 176.300 0.041 0.000 0.974 341 D CA 0.366 54.404 54.000 0.063 0.000 0.841 341 D CB -0.471 40.354 40.800 0.042 0.000 0.953 341 D HN 0.164 nan 8.370 nan 0.000 0.478 342 L N 0.880 122.139 121.223 0.061 0.000 1.994 342 L HA -0.119 4.221 4.340 0.000 0.000 0.208 342 L C 2.100 179.037 176.870 0.111 0.000 1.071 342 L CA 1.437 56.317 54.840 0.066 0.000 0.745 342 L CB -0.677 41.490 42.059 0.181 0.000 0.892 342 L HN -0.025 nan 8.230 nan 0.000 0.431 343 I N -0.799 119.849 120.570 0.129 0.000 2.151 343 I HA -0.382 3.788 4.170 0.000 0.000 0.243 343 I C 2.420 178.548 176.117 0.018 0.000 1.080 343 I CA 1.715 63.079 61.300 0.107 0.000 1.339 343 I CB -0.528 37.479 38.000 0.012 0.000 1.039 343 I HN 0.278 nan 8.210 nan 0.000 0.409 344 S N 0.092 115.827 115.700 0.058 0.000 2.368 344 S HA -0.211 4.259 4.470 0.000 0.000 0.225 344 S C 2.032 176.660 174.600 0.046 0.000 1.030 344 S CA 1.197 59.466 58.200 0.115 0.000 0.999 344 S CB -0.312 63.032 63.200 0.239 0.000 0.844 344 S HN 0.272 nan 8.310 nan 0.000 0.459 345 R N 1.610 122.113 120.500 0.005 0.000 2.103 345 R HA 0.019 4.359 4.340 0.000 0.000 0.242 345 R C 1.979 178.236 176.300 -0.072 0.000 1.142 345 R CA 1.443 57.516 56.100 -0.044 0.000 0.960 345 R CB -1.103 29.135 30.300 -0.103 0.000 0.858 345 R HN 0.431 nan 8.270 nan 0.000 0.439 346 L N -0.557 120.612 121.223 -0.091 0.000 2.093 346 L HA -0.116 4.224 4.340 0.000 0.000 0.208 346 L C 2.330 179.064 176.870 -0.226 0.000 1.085 346 L CA 1.171 55.905 54.840 -0.177 0.000 0.755 346 L CB -0.314 41.583 42.059 -0.269 0.000 0.904 346 L HN 0.178 nan 8.230 nan 0.000 0.435 347 I N -0.405 120.044 120.570 -0.203 0.000 2.202 347 I HA -0.272 3.898 4.170 0.000 0.000 0.242 347 I C 2.436 178.497 176.117 -0.093 0.000 1.091 347 I CA 1.304 62.483 61.300 -0.201 0.000 1.368 347 I CB -0.209 37.598 38.000 -0.322 0.000 1.058 347 I HN 0.242 nan 8.210 nan 0.000 0.410 348 E N 0.706 120.888 120.200 -0.030 0.000 2.058 348 E HA -0.243 4.107 4.350 0.000 0.000 0.194 348 E C 2.299 178.878 176.600 -0.036 0.000 0.997 348 E CA 1.351 57.749 56.400 -0.002 0.000 0.801 348 E CB -0.228 29.480 29.700 0.014 0.000 0.746 348 E HN 0.440 nan 8.360 nan 0.000 0.450 349 L N 0.614 121.801 121.223 -0.061 0.000 2.042 349 L HA -0.229 4.111 4.340 0.000 0.000 0.210 349 L C 2.620 179.437 176.870 -0.089 0.000 1.076 349 L CA 1.102 55.902 54.840 -0.066 0.000 0.749 349 L CB -0.558 41.459 42.059 -0.069 0.000 0.893 349 L HN 0.163 nan 8.230 nan 0.000 0.432 350 A N 0.201 122.944 122.820 -0.128 0.000 1.908 350 A HA -0.179 4.141 4.320 0.000 0.000 0.218 350 A C 2.244 179.762 177.584 -0.109 0.000 1.181 350 A CA 1.644 53.583 52.037 -0.164 0.000 0.627 350 A CB -0.733 18.147 19.000 -0.199 0.000 0.818 350 A HN 0.372 nan 8.150 nan 0.000 0.445 351 L N -0.831 120.352 121.223 -0.065 0.000 2.093 351 L HA -0.165 4.176 4.340 0.000 0.000 0.208 351 L C 2.569 179.448 176.870 0.016 0.000 1.085 351 L CA 1.453 56.285 54.840 -0.014 0.000 0.755 351 L CB -0.605 41.453 42.059 -0.002 0.000 0.904 351 L HN 0.444 nan 8.230 nan 0.000 0.435 352 E N 0.027 120.221 120.200 -0.010 0.000 2.051 352 E HA -0.267 4.083 4.350 0.000 0.000 0.192 352 E C 2.300 178.887 176.600 -0.022 0.000 0.991 352 E CA 1.134 57.527 56.400 -0.011 0.000 0.799 352 E CB -0.127 29.561 29.700 -0.019 0.000 0.748 352 E HN 0.327 nan 8.360 nan 0.000 0.449 353 R N -0.010 120.464 120.500 -0.044 0.000 2.092 353 R HA -0.174 4.166 4.340 0.000 0.000 0.231 353 R C 2.320 178.577 176.300 -0.072 0.000 1.119 353 R CA 1.442 57.499 56.100 -0.071 0.000 0.970 353 R CB -0.165 30.067 30.300 -0.114 0.000 0.864 353 R HN 0.211 nan 8.270 nan 0.000 0.440 354 H N -0.383 118.603 119.070 -0.141 0.000 2.353 354 H HA -0.055 4.501 4.556 0.000 0.000 0.300 354 H C 1.608 176.897 175.328 -0.065 0.000 1.090 354 H CA 2.424 58.401 56.048 -0.118 0.000 1.327 354 H CB -0.097 29.602 29.762 -0.105 0.000 1.383 354 H HN 0.116 nan 8.280 nan 0.000 0.508 355 T N 0.079 114.629 114.554 -0.006 0.000 2.746 355 T HA -0.130 4.220 4.350 0.000 0.000 0.267 355 T C 2.240 176.889 174.700 -0.085 0.000 1.039 355 T CA 1.221 63.298 62.100 -0.039 0.000 1.142 355 T CB -0.671 68.198 68.868 0.003 0.000 0.866 355 T HN 0.536 nan 8.240 nan 0.000 0.444 356 A N 2.480 125.255 122.820 -0.075 0.000 1.883 356 A HA -0.180 4.140 4.320 0.000 0.000 0.217 356 A C 2.261 179.788 177.584 -0.096 0.000 1.186 356 A CA 1.666 53.660 52.037 -0.070 0.000 0.624 356 A CB -0.641 18.326 19.000 -0.055 0.000 0.822 356 A HN 0.387 nan 8.150 nan 0.000 0.444 357 N N 0.336 118.951 118.700 -0.141 0.000 2.142 357 N HA -0.118 4.623 4.740 0.000 0.000 0.186 357 N C 1.590 177.001 175.510 -0.164 0.000 1.023 357 N CA 1.126 54.087 53.050 -0.149 0.000 0.852 357 N CB -0.671 37.704 38.487 -0.187 0.000 0.998 357 N HN 0.531 nan 8.380 nan 0.000 0.424 358 N N 0.743 119.295 118.700 -0.246 0.000 2.223 358 N HA -0.063 4.677 4.740 0.000 0.000 0.185 358 N C 1.201 176.650 175.510 -0.101 0.000 1.016 358 N CA 0.942 53.874 53.050 -0.197 0.000 0.863 358 N CB 0.079 38.425 38.487 -0.236 0.000 0.983 358 N HN 0.208 nan 8.380 nan 0.000 0.429 359 A N 0.753 123.522 122.820 -0.085 0.000 2.119 359 A HA 0.123 4.443 4.320 0.000 0.000 0.216 359 A C 1.071 178.629 177.584 -0.043 0.000 1.152 359 A CA -0.059 51.945 52.037 -0.054 0.000 0.708 359 A CB -0.139 18.835 19.000 -0.044 0.000 0.805 359 A HN 0.173 nan 8.150 nan 0.000 0.460 360 L N 0.856 122.050 121.223 -0.048 0.000 2.485 360 L HA 0.036 4.376 4.340 0.000 0.000 0.275 360 L C 0.543 177.398 176.870 -0.026 0.000 1.207 360 L CA -0.049 54.770 54.840 -0.035 0.000 0.855 360 L CB 0.327 42.365 42.059 -0.036 0.000 1.114 360 L HN 0.236 nan 8.230 nan 0.000 0.485 361 K N 1.149 121.537 120.400 -0.019 0.000 2.319 361 K HA 0.053 4.373 4.320 0.000 0.000 0.265 361 K C 0.668 177.261 176.600 -0.011 0.000 1.000 361 K CA -0.029 56.250 56.287 -0.014 0.000 0.943 361 K CB 0.884 33.378 32.500 -0.011 0.000 0.950 361 K HN 0.600 nan 8.250 nan 0.000 0.485 362 T N 0.550 115.100 114.554 -0.007 0.000 3.018 362 T HA 0.041 4.391 4.350 0.000 0.000 0.246 362 T C 0.201 174.901 174.700 -0.001 0.000 1.026 362 T CA 0.579 62.677 62.100 -0.003 0.000 1.081 362 T CB 0.473 69.342 68.868 0.002 0.000 0.970 362 T HN 0.602 nan 8.240 nan 0.000 0.475 363 T N 0.000 114.553 114.554 -0.002 0.000 3.816 363 T HA 0.000 4.350 4.350 0.000 0.000 0.228 363 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 363 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658