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 3bw2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SALTDLFPLP IVQAPMAGGV SVPQLAAAVC EAGGLGFLAA GYKTADGMYQ DATA SEQUENCE EIKRLRGLTG RPFGVNVFMP QPELXXXGAV EVYAHQLAGE AAWYETELGD DATA SEQUENCE PDGGRDDGYD AKLAVLLDDP VPVVSFHFGV PDREVIARLR RAGTLTLVTA DATA SEQUENCE TTPEEARAVE AAGADAVIAQ GVEAGGHQGT HRDSSEDDGA GIGLLSLLAQ DATA SEQUENCE VREAVDIPVV AAGGIMRGGQ IAAVLAAGAD AAQLGTAFLA TDESGAPGPH DATA SEQUENCE KRALTDPLFA RTRLTRAFTG RPARSLVNRF LREHGPYAPA AYPDVHHLTS DATA SEQUENCE PLRKAAAKAG DAQGMALWAG QGHRMARELP AGRLVEVLAA ELAEARTALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.568 174.600 -0.054 0.000 1.055 3 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 3 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 4 A N 4.126 126.928 122.820 -0.031 0.000 1.948 4 A HA -0.050 4.270 4.320 0.000 0.000 0.220 4 A C 1.943 179.506 177.584 -0.034 0.000 1.177 4 A CA 2.085 54.105 52.037 -0.027 0.000 0.636 4 A CB -0.714 18.281 19.000 -0.008 0.000 0.815 4 A HN 1.107 nan 8.150 nan 0.000 0.449 5 L N 0.400 121.610 121.223 -0.021 0.000 1.961 5 L HA -0.127 4.213 4.340 0.000 0.000 0.210 5 L C 2.707 179.469 176.870 -0.180 0.000 1.072 5 L CA 3.126 57.969 54.840 0.005 0.000 0.749 5 L CB -1.243 40.858 42.059 0.070 0.000 0.889 5 L HN 0.531 nan 8.230 nan 0.000 0.432 6 T N -3.916 110.465 114.554 -0.288 0.000 3.025 6 T HA -0.119 4.231 4.350 0.000 0.000 0.270 6 T C 1.425 175.830 174.700 -0.492 0.000 1.126 6 T CA 1.064 62.813 62.100 -0.583 0.000 1.105 6 T CB -0.665 68.006 68.868 -0.329 0.000 0.884 6 T HN 0.369 nan 8.240 nan 0.000 0.522 7 D N 0.966 121.203 120.400 -0.270 0.000 2.317 7 D HA 0.137 4.777 4.640 0.000 0.000 0.211 7 D C 1.957 178.172 176.300 -0.141 0.000 0.966 7 D CA 0.340 54.238 54.000 -0.170 0.000 0.876 7 D CB -0.022 40.722 40.800 -0.093 0.000 0.927 7 D HN 0.405 nan 8.370 nan 0.000 0.519 8 L N -0.220 120.919 121.223 -0.140 0.000 2.156 8 L HA -0.021 4.319 4.340 0.000 0.000 0.208 8 L C 0.530 177.499 176.870 0.165 0.000 1.095 8 L CA 0.735 55.604 54.840 0.049 0.000 0.770 8 L CB -0.106 42.083 42.059 0.216 0.000 0.914 8 L HN -0.015 nan 8.230 nan 0.000 0.439 9 F N -4.087 115.857 119.950 -0.010 0.000 2.588 9 F HA 0.468 4.995 4.527 0.000 0.000 0.310 9 F C -2.038 173.767 175.800 0.008 0.000 1.082 9 F CA -2.295 55.704 58.000 -0.001 0.000 0.929 9 F CB 0.128 39.129 39.000 0.001 0.000 1.254 9 F HN -0.331 nan 8.300 nan 0.000 0.455 10 P HA -0.079 nan 4.420 nan 0.000 0.216 10 P C 0.056 177.388 177.300 0.053 0.000 1.153 10 P CA 1.260 64.385 63.100 0.041 0.000 0.848 10 P CB 0.684 32.422 31.700 0.065 0.000 0.787 11 L N 1.636 122.964 121.223 0.176 0.000 2.322 11 L HA 0.341 4.681 4.340 0.000 0.000 0.279 11 L C -1.780 175.249 176.870 0.265 0.000 1.036 11 L CA -2.398 52.548 54.840 0.177 0.000 0.807 11 L CB 1.603 43.768 42.059 0.177 0.000 1.226 11 L HN -0.184 nan 8.230 nan 0.000 0.433 12 P HA 0.144 nan 4.420 nan 0.000 0.237 12 P C -0.525 176.930 177.300 0.257 0.000 1.723 12 P CA 0.442 63.653 63.100 0.186 0.000 0.882 12 P CB -0.337 31.413 31.700 0.084 0.000 1.810 13 I N -0.049 120.725 120.570 0.341 0.000 2.466 13 I HA 0.325 4.495 4.170 0.000 0.000 0.289 13 I C -0.251 175.969 176.117 0.171 0.000 1.026 13 I CA -1.161 60.287 61.300 0.248 0.000 1.078 13 I CB 2.749 40.886 38.000 0.229 0.000 1.249 13 I HN -0.275 nan 8.210 nan 0.000 0.429 14 V N 5.593 125.592 119.914 0.142 0.000 2.448 14 V HA 0.284 4.404 4.120 0.000 0.000 0.295 14 V C -0.049 176.064 176.094 0.032 0.000 1.025 14 V CA -0.679 61.644 62.300 0.038 0.000 0.859 14 V CB 1.799 33.681 31.823 0.099 0.000 0.988 14 V HN 0.720 nan 8.190 nan 0.000 0.431 15 Q N 3.977 123.698 119.800 -0.132 0.000 2.314 15 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 15 Q C 0.058 176.000 176.000 -0.096 0.000 0.975 15 Q CA -0.402 55.217 55.803 -0.306 0.000 0.933 15 Q CB 1.474 29.748 28.738 -0.772 0.000 1.195 15 Q HN 0.906 nan 8.270 nan 0.000 0.426 16 A N 7.175 129.958 122.820 -0.062 0.000 2.511 16 A HA 0.288 4.608 4.320 0.000 0.000 0.242 16 A C -2.119 175.357 177.584 -0.180 0.000 1.069 16 A CA -0.941 50.990 52.037 -0.176 0.000 0.763 16 A CB -0.197 18.740 19.000 -0.105 0.000 1.001 16 A HN 0.654 nan 8.150 nan 0.000 0.498 17 P HA 0.227 nan 4.420 nan 0.000 0.271 17 P C -0.877 176.352 177.300 -0.119 0.000 1.216 17 P CA 0.379 63.379 63.100 -0.166 0.000 0.771 17 P CB 0.664 32.206 31.700 -0.262 0.000 0.864 18 M N 2.362 121.944 119.600 -0.031 0.000 2.106 18 M HA 0.439 4.919 4.480 0.000 0.000 0.288 18 M C 0.218 176.566 176.300 0.081 0.000 0.941 18 M CA -0.659 54.658 55.300 0.029 0.000 0.934 18 M CB 2.394 35.026 32.600 0.053 0.000 1.551 18 M HN 0.315 nan 8.290 nan 0.000 0.437 19 A N 1.904 124.809 122.820 0.142 0.000 2.262 19 A HA 0.742 5.063 4.320 0.000 0.000 0.273 19 A C 1.231 178.988 177.584 0.288 0.000 1.202 19 A CA 0.534 52.694 52.037 0.204 0.000 0.811 19 A CB -0.327 18.850 19.000 0.295 0.000 1.159 19 A HN 1.342 nan 8.150 nan 0.000 0.505 20 G N -2.344 106.646 108.800 0.318 0.000 2.147 20 G HA2 0.232 4.192 3.960 0.000 0.000 0.244 20 G HA3 0.232 4.192 3.960 0.000 0.000 0.244 20 G C 1.555 176.548 174.900 0.154 0.000 1.005 20 G CA 0.966 46.224 45.100 0.263 0.000 0.713 20 G HN 2.742 nan 8.290 nan 0.000 0.515 21 G N -2.800 106.071 108.800 0.119 0.000 2.143 21 G HA2 -0.152 3.808 3.960 0.000 0.000 0.249 21 G HA3 -0.152 3.808 3.960 0.000 0.000 0.249 21 G C 1.253 176.182 174.900 0.048 0.000 0.981 21 G CA 1.124 46.265 45.100 0.067 0.000 0.665 21 G HN 1.454 nan 8.290 nan 0.000 0.528 22 V N 1.096 121.047 119.914 0.062 0.000 2.273 22 V HA 0.051 4.171 4.120 0.000 0.000 0.242 22 V C 2.142 178.246 176.094 0.017 0.000 1.035 22 V CA 2.253 64.574 62.300 0.035 0.000 1.013 22 V CB -0.260 31.593 31.823 0.051 0.000 0.652 22 V HN 1.049 nan 8.190 nan 0.000 0.452 23 S N 2.042 117.752 115.700 0.017 0.000 3.869 23 S HA 0.416 4.886 4.470 0.000 0.000 0.241 23 S C -0.217 174.368 174.600 -0.026 0.000 1.363 23 S CA -0.547 57.649 58.200 -0.008 0.000 0.894 23 S CB -0.319 62.877 63.200 -0.006 0.000 1.519 23 S HN 0.390 nan 8.310 nan 0.000 0.470 24 V N -0.547 119.348 119.914 -0.031 0.000 3.264 24 V HA 0.407 4.527 4.120 0.000 0.000 0.304 24 V C -1.589 174.456 176.094 -0.081 0.000 1.086 24 V CA -2.062 60.210 62.300 -0.048 0.000 1.090 24 V CB -0.141 31.660 31.823 -0.036 0.000 1.112 24 V HN 0.275 nan 8.190 nan 0.000 0.472 25 P HA -0.186 nan 4.420 nan 0.000 0.216 25 P C 1.828 179.051 177.300 -0.127 0.000 1.154 25 P CA 1.827 64.838 63.100 -0.149 0.000 0.865 25 P CB 0.000 31.610 31.700 -0.151 0.000 0.789 26 Q N -1.467 118.279 119.800 -0.089 0.000 2.181 26 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 26 Q C 2.029 177.990 176.000 -0.066 0.000 0.980 26 Q CA 0.999 56.760 55.803 -0.070 0.000 0.862 26 Q CB -0.670 28.040 28.738 -0.047 0.000 0.905 26 Q HN 0.200 nan 8.270 nan 0.000 0.429 27 L N 0.391 121.574 121.223 -0.068 0.000 2.023 27 L HA -0.050 4.290 4.340 0.000 0.000 0.205 27 L C 2.176 178.973 176.870 -0.122 0.000 1.073 27 L CA 2.113 56.911 54.840 -0.069 0.000 0.745 27 L CB -0.976 41.050 42.059 -0.056 0.000 0.900 27 L HN 0.078 nan 8.230 nan 0.000 0.435 28 A N -0.207 122.529 122.820 -0.141 0.000 1.917 28 A HA -0.184 4.136 4.320 0.000 0.000 0.219 28 A C 2.458 179.948 177.584 -0.156 0.000 1.182 28 A CA 2.245 54.180 52.037 -0.170 0.000 0.633 28 A CB -1.327 17.560 19.000 -0.189 0.000 0.819 28 A HN 0.625 nan 8.150 nan 0.000 0.448 29 A N -0.202 122.532 122.820 -0.142 0.000 1.883 29 A HA 0.115 4.435 4.320 0.000 0.000 0.217 29 A C 2.542 180.081 177.584 -0.074 0.000 1.186 29 A CA 2.341 54.313 52.037 -0.110 0.000 0.624 29 A CB -1.127 17.811 19.000 -0.103 0.000 0.822 29 A HN 1.161 nan 8.150 nan 0.000 0.444 30 A N -0.660 122.122 122.820 -0.063 0.000 1.902 30 A HA -0.005 4.315 4.320 0.000 0.000 0.217 30 A C 2.250 179.816 177.584 -0.030 0.000 1.181 30 A CA 1.873 53.892 52.037 -0.030 0.000 0.623 30 A CB -0.917 18.079 19.000 -0.005 0.000 0.818 30 A HN 0.398 nan 8.150 nan 0.000 0.443 31 V N -0.769 119.092 119.914 -0.089 0.000 2.270 31 V HA -0.318 3.802 4.120 0.000 0.000 0.245 31 V C 2.684 178.727 176.094 -0.085 0.000 1.043 31 V CA 2.035 64.260 62.300 -0.125 0.000 1.014 31 V CB -1.206 30.419 31.823 -0.331 0.000 0.645 31 V HN 0.715 nan 8.190 nan 0.000 0.447 32 C N -0.124 119.118 119.300 -0.098 0.000 2.398 32 C HA -0.152 4.308 4.460 0.000 0.000 0.276 32 C C 2.721 177.702 174.990 -0.015 0.000 1.222 32 C CA 0.778 59.758 59.018 -0.062 0.000 1.746 32 C CB -1.079 26.635 27.740 -0.043 0.000 2.039 32 C HN 0.561 nan 8.230 nan 0.000 0.470 33 E N 0.669 120.861 120.200 -0.013 0.000 2.265 33 E HA -0.085 4.265 4.350 0.000 0.000 0.196 33 E C 2.079 178.691 176.600 0.020 0.000 0.996 33 E CA 1.255 57.658 56.400 0.004 0.000 0.832 33 E CB -0.368 29.331 29.700 -0.003 0.000 0.756 33 E HN 0.712 nan 8.360 nan 0.000 0.491 34 A N -0.458 122.377 122.820 0.025 0.000 2.275 34 A HA 0.363 4.683 4.320 0.000 0.000 0.212 34 A C 1.614 179.235 177.584 0.063 0.000 1.201 34 A CA 0.957 53.022 52.037 0.047 0.000 0.843 34 A CB 0.123 19.161 19.000 0.063 0.000 0.873 34 A HN 0.254 nan 8.150 nan 0.000 0.492 35 G N -2.252 106.586 108.800 0.063 0.000 2.179 35 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 35 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 35 G C 0.694 175.685 174.900 0.152 0.000 0.990 35 G CA 0.145 45.308 45.100 0.105 0.000 0.646 35 G HN 1.296 nan 8.290 nan 0.000 0.517 36 G N -0.852 107.986 108.800 0.063 0.000 2.568 36 G HA2 0.688 4.648 3.960 0.000 0.000 0.293 36 G HA3 0.688 4.648 3.960 0.000 0.000 0.293 36 G C -0.571 174.135 174.900 -0.324 0.000 1.347 36 G CA -0.528 44.561 45.100 -0.017 0.000 1.039 36 G HN 0.943 nan 8.290 nan 0.000 0.523 37 L N 1.309 122.147 121.223 -0.641 0.000 2.277 37 L HA 0.631 4.971 4.340 0.000 0.000 0.284 37 L C 0.774 177.426 176.870 -0.362 0.000 1.028 37 L CA -0.392 53.994 54.840 -0.756 0.000 0.835 37 L CB 0.540 41.850 42.059 -1.249 0.000 1.215 37 L HN 0.576 nan 8.230 nan 0.000 0.425 38 G N 3.433 112.071 108.800 -0.271 0.000 2.503 38 G HA2 0.369 4.329 3.960 0.000 0.000 0.257 38 G HA3 0.369 4.329 3.960 0.000 0.000 0.257 38 G C -1.179 173.628 174.900 -0.155 0.000 1.214 38 G CA -0.177 44.804 45.100 -0.198 0.000 0.839 38 G HN 0.465 nan 8.290 nan 0.000 0.559 39 F N -0.407 119.446 119.950 -0.161 0.000 2.578 39 F HA 0.526 5.053 4.527 0.000 0.000 0.311 39 F C -0.014 175.722 175.800 -0.107 0.000 1.094 39 F CA -0.708 57.232 58.000 -0.100 0.000 0.923 39 F CB 2.254 41.181 39.000 -0.121 0.000 1.230 39 F HN 0.178 nan 8.300 nan 0.000 0.450 40 L N 2.954 124.263 121.223 0.143 0.000 2.331 40 L HA 0.790 5.130 4.340 0.000 0.000 0.275 40 L C -0.501 176.419 176.870 0.084 0.000 1.022 40 L CA -1.058 53.806 54.840 0.041 0.000 0.812 40 L CB 1.849 43.883 42.059 -0.042 0.000 1.257 40 L HN 0.671 nan 8.230 nan 0.000 0.435 41 A N 1.457 124.275 122.820 -0.004 0.000 2.273 41 A HA 0.667 4.987 4.320 0.000 0.000 0.315 41 A C 0.430 177.929 177.584 -0.142 0.000 1.256 41 A CA -0.212 51.777 52.037 -0.081 0.000 0.851 41 A CB 1.296 20.254 19.000 -0.070 0.000 1.172 41 A HN 0.863 nan 8.150 nan 0.000 0.508 42 A N 2.547 125.229 122.820 -0.229 0.000 2.238 42 A HA 0.464 4.784 4.320 0.000 0.000 0.210 42 A C 1.313 178.651 177.584 -0.409 0.000 1.179 42 A CA 0.618 52.519 52.037 -0.228 0.000 0.827 42 A CB -0.393 18.506 19.000 -0.169 0.000 0.856 42 A HN 1.381 nan 8.150 nan 0.000 0.488 43 G N -1.588 106.724 108.800 -0.813 0.000 2.272 43 G HA2 0.271 4.231 3.960 0.000 0.000 0.247 43 G HA3 0.271 4.231 3.960 0.000 0.000 0.247 43 G C 0.247 174.808 174.900 -0.565 0.000 1.272 43 G CA 0.466 44.688 45.100 -1.464 0.000 0.921 43 G HN 0.548 nan 8.290 nan 0.000 0.495 44 Y N -1.094 119.156 120.300 -0.083 0.000 4.929 44 Y HA -0.233 4.317 4.550 0.000 0.000 0.253 44 Y C 1.432 177.367 175.900 0.059 0.000 0.946 44 Y CA 0.960 59.109 58.100 0.082 0.000 1.905 44 Y CB -1.927 36.634 38.460 0.169 0.000 1.400 44 Y HN 0.598 nan 8.280 nan 0.000 0.531 45 K N 0.696 121.151 120.400 0.092 0.000 2.132 45 K HA 0.608 4.928 4.320 0.000 0.000 0.241 45 K C 0.854 177.491 176.600 0.061 0.000 1.000 45 K CA -0.100 56.232 56.287 0.075 0.000 0.911 45 K CB 1.156 33.672 32.500 0.026 0.000 1.093 45 K HN 0.171 nan 8.250 nan 0.000 0.460 46 T N -2.385 112.205 114.554 0.060 0.000 2.874 46 T HA 0.266 4.616 4.350 0.000 0.000 0.281 46 T C 1.296 176.019 174.700 0.039 0.000 0.994 46 T CA -0.411 61.721 62.100 0.054 0.000 1.015 46 T CB 1.377 70.277 68.868 0.052 0.000 1.028 46 T HN 0.560 nan 8.240 nan 0.000 0.523 47 A N 0.378 123.216 122.820 0.030 0.000 1.978 47 A HA -0.087 4.233 4.320 0.000 0.000 0.220 47 A C 1.982 179.594 177.584 0.046 0.000 1.170 47 A CA 2.085 54.130 52.037 0.013 0.000 0.636 47 A CB -1.234 17.757 19.000 -0.016 0.000 0.810 47 A HN 1.018 nan 8.150 nan 0.000 0.448 48 D N -0.871 119.565 120.400 0.061 0.000 2.117 48 D HA -0.006 4.634 4.640 0.000 0.000 0.198 48 D C 2.006 178.367 176.300 0.101 0.000 0.982 48 D CA 1.597 55.659 54.000 0.103 0.000 0.828 48 D CB -0.454 40.391 40.800 0.076 0.000 0.967 48 D HN 0.268 nan 8.370 nan 0.000 0.464 49 G N 0.521 109.359 108.800 0.063 0.000 2.446 49 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 49 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 49 G C 1.634 176.559 174.900 0.041 0.000 1.168 49 G CA 0.969 46.095 45.100 0.044 0.000 0.771 49 G HN 0.347 nan 8.290 nan 0.000 0.551 50 M N -1.071 118.558 119.600 0.049 0.000 2.086 50 M HA -0.105 4.375 4.480 0.000 0.000 0.261 50 M C 2.409 178.773 176.300 0.107 0.000 1.067 50 M CA 1.564 56.891 55.300 0.044 0.000 1.116 50 M CB -0.298 32.316 32.600 0.024 0.000 1.348 50 M HN 0.249 nan 8.290 nan 0.000 0.407 51 Y N 1.612 121.895 120.300 -0.027 0.000 2.207 51 Y HA -0.267 4.284 4.550 0.000 0.000 0.287 51 Y C 2.432 178.313 175.900 -0.032 0.000 1.156 51 Y CA 1.654 59.740 58.100 -0.024 0.000 1.182 51 Y CB -0.620 37.830 38.460 -0.016 0.000 0.979 51 Y HN 0.396 nan 8.280 nan 0.000 0.521 52 Q N 0.351 120.139 119.800 -0.021 0.000 2.124 52 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 52 Q C 2.118 178.040 176.000 -0.131 0.000 0.977 52 Q CA 1.773 57.502 55.803 -0.125 0.000 0.850 52 Q CB -0.416 28.286 28.738 -0.059 0.000 0.901 52 Q HN 0.645 nan 8.270 nan 0.000 0.429 53 E N 0.226 120.374 120.200 -0.087 0.000 2.106 53 E HA -0.092 4.258 4.350 0.000 0.000 0.192 53 E C 2.170 178.663 176.600 -0.178 0.000 0.984 53 E CA 0.506 56.835 56.400 -0.118 0.000 0.806 53 E CB -0.091 29.554 29.700 -0.091 0.000 0.750 53 E HN 0.328 nan 8.360 nan 0.000 0.458 54 I N 1.383 121.873 120.570 -0.133 0.000 2.163 54 I HA -0.314 3.856 4.170 0.000 0.000 0.243 54 I C 2.351 178.350 176.117 -0.195 0.000 1.085 54 I CA 1.358 62.571 61.300 -0.145 0.000 1.347 54 I CB -0.199 37.852 38.000 0.086 0.000 1.044 54 I HN 0.031 nan 8.210 nan 0.000 0.408 55 K N 0.207 120.467 120.400 -0.233 0.000 2.057 55 K HA -0.221 4.099 4.320 0.000 0.000 0.207 55 K C 2.248 178.734 176.600 -0.189 0.000 1.049 55 K CA 1.276 57.420 56.287 -0.237 0.000 0.931 55 K CB -0.212 32.085 32.500 -0.339 0.000 0.714 55 K HN 0.072 nan 8.250 nan 0.000 0.440 56 R N 1.424 121.811 120.500 -0.189 0.000 2.080 56 R HA -0.158 4.182 4.340 0.000 0.000 0.236 56 R C 2.155 178.344 176.300 -0.185 0.000 1.137 56 R CA 1.248 57.251 56.100 -0.161 0.000 0.943 56 R CB -0.707 29.506 30.300 -0.144 0.000 0.846 56 R HN 0.117 nan 8.270 nan 0.000 0.431 57 L N 0.842 121.905 121.223 -0.268 0.000 2.083 57 L HA -0.083 4.257 4.340 0.000 0.000 0.209 57 L C 1.988 178.685 176.870 -0.288 0.000 1.083 57 L CA 1.813 56.440 54.840 -0.354 0.000 0.752 57 L CB -0.408 41.261 42.059 -0.649 0.000 0.899 57 L HN 0.153 nan 8.230 nan 0.000 0.433 58 R N -0.902 119.460 120.500 -0.229 0.000 2.152 58 R HA -0.065 4.275 4.340 0.000 0.000 0.232 58 R C 2.035 178.297 176.300 -0.063 0.000 1.117 58 R CA 0.956 57.011 56.100 -0.075 0.000 0.981 58 R CB -0.644 29.652 30.300 -0.006 0.000 0.870 58 R HN 0.560 nan 8.270 nan 0.000 0.451 59 G N -0.203 108.543 108.800 -0.090 0.000 2.712 59 G HA2 -0.060 3.900 3.960 0.000 0.000 0.212 59 G HA3 -0.060 3.900 3.960 0.000 0.000 0.212 59 G C 1.238 176.098 174.900 -0.066 0.000 1.142 59 G CA 0.014 45.073 45.100 -0.069 0.000 0.789 59 G HN 0.131 nan 8.290 nan 0.000 0.535 60 L N -0.710 120.460 121.223 -0.087 0.000 2.357 60 L HA 0.284 4.624 4.340 0.000 0.000 0.211 60 L C 1.063 177.897 176.870 -0.060 0.000 1.075 60 L CA 0.586 55.379 54.840 -0.078 0.000 0.830 60 L CB 0.574 42.572 42.059 -0.103 0.000 0.996 60 L HN 0.154 nan 8.230 nan 0.000 0.467 61 T N -1.761 112.758 114.554 -0.058 0.000 2.889 61 T HA 0.485 4.835 4.350 0.000 0.000 0.315 61 T C 0.244 174.956 174.700 0.019 0.000 1.291 61 T CA -0.121 61.967 62.100 -0.020 0.000 1.028 61 T CB 1.892 70.746 68.868 -0.023 0.000 1.235 61 T HN 0.072 nan 8.240 nan 0.000 0.491 62 G N 2.186 111.004 108.800 0.030 0.000 3.126 62 G HA2 0.235 4.195 3.960 0.000 0.000 0.224 62 G HA3 0.235 4.195 3.960 0.000 0.000 0.224 62 G C 0.434 175.369 174.900 0.057 0.000 1.142 62 G CA -0.286 44.841 45.100 0.046 0.000 0.759 62 G HN 0.626 nan 8.290 nan 0.000 0.550 63 R N 0.495 121.033 120.500 0.063 0.000 2.528 63 R HA 0.353 4.693 4.340 0.000 0.000 0.271 63 R C -2.553 173.792 176.300 0.074 0.000 1.056 63 R CA -1.649 54.485 56.100 0.057 0.000 1.117 63 R CB 0.172 30.499 30.300 0.044 0.000 1.085 63 R HN -0.033 nan 8.270 nan 0.000 0.530 64 P HA -0.030 nan 4.420 nan 0.000 0.266 64 P C -1.117 176.116 177.300 -0.112 0.000 1.195 64 P CA 0.380 63.415 63.100 -0.108 0.000 0.768 64 P CB 0.331 32.004 31.700 -0.044 0.000 0.838 65 F N -0.219 119.585 119.950 -0.243 0.000 2.685 65 F HA 0.864 5.391 4.527 0.000 0.000 0.315 65 F C -0.307 175.162 175.800 -0.551 0.000 1.126 65 F CA -1.222 56.544 58.000 -0.389 0.000 0.950 65 F CB 0.845 39.664 39.000 -0.301 0.000 1.360 65 F HN 0.371 nan 8.300 nan 0.000 0.469 66 G N 0.083 108.450 108.800 -0.721 0.000 2.537 66 G HA2 0.663 4.623 3.960 0.000 0.000 0.308 66 G HA3 0.663 4.623 3.960 0.000 0.000 0.308 66 G C -2.224 172.303 174.900 -0.621 0.000 1.237 66 G CA -1.255 43.115 45.100 -1.217 0.000 0.968 66 G HN 0.730 nan 8.290 nan 0.000 0.481 67 V N 1.392 121.193 119.914 -0.188 0.000 2.577 67 V HA 0.424 4.544 4.120 0.000 0.000 0.303 67 V C -0.560 175.636 176.094 0.170 0.000 1.042 67 V CA -1.170 61.181 62.300 0.085 0.000 0.872 67 V CB 1.742 33.586 31.823 0.034 0.000 0.998 67 V HN 0.794 nan 8.190 nan 0.000 0.423 68 N N 3.357 122.145 118.700 0.147 0.000 2.399 68 N HA 0.683 5.423 4.740 0.000 0.000 0.295 68 N C -0.993 174.408 175.510 -0.181 0.000 1.048 68 N CA -0.215 52.812 53.050 -0.038 0.000 0.886 68 N CB 2.344 40.761 38.487 -0.116 0.000 1.185 68 N HN 0.626 nan 8.380 nan 0.000 0.487 69 V N 0.315 120.109 119.914 -0.200 0.000 2.823 69 V HA 0.656 4.776 4.120 0.000 0.000 0.312 69 V C -0.943 175.285 176.094 0.223 0.000 1.072 69 V CA -0.900 61.334 62.300 -0.110 0.000 0.937 69 V CB 1.280 33.076 31.823 -0.045 0.000 1.013 69 V HN 0.332 nan 8.190 nan 0.000 0.430 70 F N 3.491 123.522 119.950 0.134 0.000 2.394 70 F HA 0.665 5.192 4.527 0.000 0.000 0.340 70 F C 0.574 176.511 175.800 0.228 0.000 1.105 70 F CA -1.791 56.342 58.000 0.223 0.000 1.124 70 F CB 1.316 40.440 39.000 0.206 0.000 1.145 70 F HN 0.365 nan 8.300 nan 0.000 0.505 71 M N 3.893 123.717 119.600 0.374 0.000 2.233 71 M HA 0.244 4.724 4.480 0.000 0.000 0.350 71 M C -2.187 174.086 176.300 -0.045 0.000 1.176 71 M CA -2.285 53.022 55.300 0.012 0.000 1.150 71 M CB 0.064 32.657 32.600 -0.012 0.000 1.530 71 M HN 0.190 nan 8.290 nan 0.000 0.459 72 P HA 0.050 nan 4.420 nan 0.000 0.269 72 P C -0.680 176.581 177.300 -0.065 0.000 1.209 72 P CA 0.064 63.093 63.100 -0.118 0.000 0.776 72 P CB 0.494 32.087 31.700 -0.178 0.000 0.876 73 Q N 3.069 122.858 119.800 -0.018 0.000 2.312 73 Q HA 0.405 4.745 4.340 0.000 0.000 0.263 73 Q C -2.210 173.785 176.000 -0.008 0.000 0.995 73 Q CA -2.099 53.697 55.803 -0.013 0.000 0.853 73 Q CB 1.070 29.815 28.738 0.012 0.000 1.300 73 Q HN 0.377 nan 8.270 nan 0.000 0.448 74 P HA 0.077 nan 4.420 nan 0.000 0.274 74 P C -0.281 177.023 177.300 0.007 0.000 1.231 74 P CA -0.261 62.839 63.100 -0.002 0.000 0.790 74 P CB 1.176 32.874 31.700 -0.004 0.000 0.951 75 E N 0.930 121.136 120.200 0.011 0.000 2.404 75 E HA 0.108 4.458 4.350 0.000 0.000 0.261 75 E C -0.128 176.482 176.600 0.016 0.000 1.074 75 E CA -0.567 55.843 56.400 0.016 0.000 0.917 75 E CB 0.292 30.002 29.700 0.017 0.000 0.965 75 E HN 0.181 nan 8.360 nan 0.000 0.433 81 A N 0.838 123.691 122.820 0.054 0.000 1.902 81 A HA 0.257 4.577 4.320 0.000 0.000 0.217 81 A C 2.504 180.152 177.584 0.107 0.000 1.181 81 A CA 2.377 54.455 52.037 0.069 0.000 0.623 81 A CB -0.644 18.383 19.000 0.044 0.000 0.818 81 A HN 0.747 nan 8.150 nan 0.000 0.443 82 V N 0.066 120.040 119.914 0.101 0.000 2.343 82 V HA -0.276 3.844 4.120 0.000 0.000 0.247 82 V C 2.506 178.693 176.094 0.155 0.000 1.051 82 V CA 2.300 64.685 62.300 0.141 0.000 1.036 82 V CB -0.711 31.177 31.823 0.110 0.000 0.654 82 V HN 0.766 nan 8.190 nan 0.000 0.451 83 E N 0.045 120.311 120.200 0.109 0.000 2.077 83 E HA -0.193 4.157 4.350 0.000 0.000 0.193 83 E C 2.211 178.882 176.600 0.118 0.000 0.989 83 E CA 1.651 58.107 56.400 0.092 0.000 0.800 83 E CB -0.007 29.725 29.700 0.053 0.000 0.746 83 E HN 0.432 nan 8.360 nan 0.000 0.452 84 V N 0.509 120.499 119.914 0.127 0.000 2.358 84 V HA -0.239 3.881 4.120 0.000 0.000 0.246 84 V C 2.121 178.352 176.094 0.228 0.000 1.047 84 V CA 1.854 64.246 62.300 0.153 0.000 1.035 84 V CB -0.663 31.235 31.823 0.125 0.000 0.658 84 V HN 0.401 nan 8.190 nan 0.000 0.452 85 Y N 1.287 121.635 120.300 0.081 0.000 2.200 85 Y HA -0.143 4.408 4.550 0.000 0.000 0.290 85 Y C 2.408 178.334 175.900 0.043 0.000 1.137 85 Y CA 1.041 59.180 58.100 0.066 0.000 1.163 85 Y CB -0.743 37.759 38.460 0.070 0.000 0.988 85 Y HN 0.158 nan 8.280 nan 0.000 0.518 86 A N -0.611 122.265 122.820 0.094 0.000 1.883 86 A HA -0.308 4.012 4.320 0.000 0.000 0.217 86 A C 2.104 179.680 177.584 -0.013 0.000 1.186 86 A CA 2.162 54.201 52.037 0.003 0.000 0.624 86 A CB -1.363 17.680 19.000 0.072 0.000 0.822 86 A HN 0.695 nan 8.150 nan 0.000 0.444 87 H N -0.008 119.041 119.070 -0.036 0.000 2.319 87 H HA -0.138 4.418 4.556 0.000 0.000 0.299 87 H C 2.017 177.301 175.328 -0.074 0.000 1.092 87 H CA 2.280 58.305 56.048 -0.038 0.000 1.302 87 H CB -0.306 29.448 29.762 -0.013 0.000 1.373 87 H HN 0.602 nan 8.280 nan 0.000 0.497 88 Q N -0.344 119.357 119.800 -0.165 0.000 2.364 88 Q HA -0.037 4.303 4.340 0.000 0.000 0.209 88 Q C 1.668 177.483 176.000 -0.307 0.000 0.977 88 Q CA 0.938 56.597 55.803 -0.239 0.000 0.885 88 Q CB 0.176 28.857 28.738 -0.096 0.000 0.941 88 Q HN 0.516 nan 8.270 nan 0.000 0.464 89 L N -0.464 120.536 121.223 -0.372 0.000 2.607 89 L HA 0.187 4.527 4.340 0.000 0.000 0.228 89 L C 2.045 178.810 176.870 -0.175 0.000 1.123 89 L CA -0.166 54.445 54.840 -0.383 0.000 0.890 89 L CB -0.164 41.637 42.059 -0.431 0.000 1.103 89 L HN 0.140 nan 8.230 nan 0.000 0.468 90 A N 0.871 123.592 122.820 -0.166 0.000 1.948 90 A HA -0.174 4.146 4.320 0.000 0.000 0.220 90 A C 2.366 179.926 177.584 -0.040 0.000 1.177 90 A CA 1.974 53.956 52.037 -0.092 0.000 0.636 90 A CB -0.965 17.957 19.000 -0.131 0.000 0.815 90 A HN 0.435 nan 8.150 nan 0.000 0.449 91 G N -0.570 108.195 108.800 -0.058 0.000 2.418 91 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 91 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 91 G C 1.381 176.328 174.900 0.078 0.000 1.158 91 G CA 0.954 46.053 45.100 -0.003 0.000 0.771 91 G HN 0.514 nan 8.290 nan 0.000 0.545 92 E N 1.047 121.299 120.200 0.087 0.000 2.077 92 E HA -0.098 4.252 4.350 0.000 0.000 0.193 92 E C 2.951 179.744 176.600 0.320 0.000 0.989 92 E CA 1.063 57.616 56.400 0.256 0.000 0.800 92 E CB -0.632 29.233 29.700 0.275 0.000 0.746 92 E HN 0.364 nan 8.360 nan 0.000 0.452 93 A N 1.748 124.677 122.820 0.181 0.000 1.883 93 A HA -0.125 4.195 4.320 0.000 0.000 0.217 93 A C 2.463 180.130 177.584 0.138 0.000 1.186 93 A CA 2.327 54.456 52.037 0.154 0.000 0.624 93 A CB -0.681 18.364 19.000 0.074 0.000 0.822 93 A HN 0.281 nan 8.150 nan 0.000 0.444 94 A N -1.392 121.493 122.820 0.109 0.000 1.877 94 A HA -0.181 4.139 4.320 0.000 0.000 0.216 94 A C 2.150 179.785 177.584 0.084 0.000 1.186 94 A CA 1.384 53.469 52.037 0.081 0.000 0.620 94 A CB -0.959 18.085 19.000 0.073 0.000 0.822 94 A HN 0.850 nan 8.150 nan 0.000 0.443 95 W N -0.366 120.886 121.300 -0.080 0.000 2.355 95 W HA -0.214 4.446 4.660 0.000 0.000 0.309 95 W C 1.259 177.640 176.519 -0.231 0.000 1.206 95 W CA 1.846 59.071 57.345 -0.199 0.000 1.284 95 W CB -0.339 28.919 29.460 -0.337 0.000 1.145 95 W HN 0.466 nan 8.180 nan 0.000 0.502 96 Y N 0.947 121.310 120.300 0.104 0.000 2.502 96 Y HA 0.025 4.575 4.550 0.000 0.000 0.295 96 Y C 0.710 176.580 175.900 -0.050 0.000 1.193 96 Y CA 0.961 59.062 58.100 0.001 0.000 1.295 96 Y CB -0.906 37.621 38.460 0.112 0.000 1.059 96 Y HN 0.079 nan 8.280 nan 0.000 0.514 97 E N 0.680 120.902 120.200 0.035 0.000 2.228 97 E HA -0.255 4.095 4.350 0.000 0.000 0.213 97 E C 0.036 176.661 176.600 0.042 0.000 1.282 97 E CA 0.893 57.298 56.400 0.007 0.000 0.707 97 E CB -1.357 28.310 29.700 -0.055 0.000 1.150 97 E HN 0.271 nan 8.360 nan 0.000 0.362 98 T N -0.811 113.788 114.554 0.075 0.000 2.853 98 T HA 0.222 4.572 4.350 0.000 0.000 0.311 98 T C -1.224 173.508 174.700 0.055 0.000 1.307 98 T CA -0.890 61.244 62.100 0.057 0.000 1.019 98 T CB 1.699 70.603 68.868 0.060 0.000 1.264 98 T HN 0.103 nan 8.240 nan 0.000 0.497 99 E N 2.283 122.504 120.200 0.034 0.000 2.343 99 E HA 0.342 4.692 4.350 0.000 0.000 0.269 99 E C 0.035 176.652 176.600 0.028 0.000 1.047 99 E CA -0.396 56.022 56.400 0.029 0.000 0.874 99 E CB 1.054 30.765 29.700 0.019 0.000 1.033 99 E HN 0.536 nan 8.360 nan 0.000 0.409 100 L N 1.170 122.410 121.223 0.028 0.000 2.467 100 L HA 0.166 4.506 4.340 0.000 0.000 0.270 100 L C 1.210 178.094 176.870 0.022 0.000 1.205 100 L CA -0.171 54.684 54.840 0.025 0.000 0.828 100 L CB 0.259 42.333 42.059 0.024 0.000 1.101 100 L HN 0.534 nan 8.230 nan 0.000 0.479 101 G N 0.262 109.076 108.800 0.023 0.000 2.599 101 G HA2 0.038 3.998 3.960 0.000 0.000 0.264 101 G HA3 0.038 3.998 3.960 0.000 0.000 0.264 101 G C -0.605 174.316 174.900 0.035 0.000 1.200 101 G CA -0.439 44.675 45.100 0.023 0.000 0.896 101 G HN 0.655 nan 8.290 nan 0.000 0.536 102 D N 0.706 121.112 120.400 0.011 0.000 2.339 102 D HA 0.119 4.759 4.640 0.000 0.000 0.256 102 D C -0.825 175.492 176.300 0.027 0.000 1.214 102 D CA -1.848 52.154 54.000 0.002 0.000 0.877 102 D CB 1.736 42.513 40.800 -0.039 0.000 1.111 102 D HN 0.037 nan 8.370 nan 0.000 0.478 103 P HA -0.081 nan 4.420 nan 0.000 0.222 103 P C -0.258 177.121 177.300 0.131 0.000 1.147 103 P CA 0.738 63.920 63.100 0.137 0.000 0.790 103 P CB 0.449 32.215 31.700 0.111 0.000 0.780 104 D N 0.464 120.882 120.400 0.031 0.000 2.973 104 D HA 0.261 4.901 4.640 0.000 0.000 0.263 104 D C 0.868 177.103 176.300 -0.109 0.000 1.266 104 D CA -0.061 53.939 54.000 0.000 0.000 0.975 104 D CB -0.085 40.719 40.800 0.007 0.000 1.032 104 D HN 0.135 nan 8.370 nan 0.000 0.510 105 G N 0.257 108.855 108.800 -0.336 0.000 4.433 105 G HA2 0.482 4.442 3.960 0.000 0.000 0.304 105 G HA3 0.482 4.442 3.960 0.000 0.000 0.304 105 G C 0.574 175.225 174.900 -0.415 0.000 1.254 105 G CA -0.412 44.382 45.100 -0.509 0.000 0.999 105 G HN 0.450 nan 8.290 nan 0.000 0.576 106 G N 0.088 108.833 108.800 -0.090 0.000 3.225 106 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 106 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 106 G C 0.102 175.117 174.900 0.192 0.000 1.105 106 G CA -0.776 44.365 45.100 0.068 0.000 0.831 106 G HN 0.434 nan 8.290 nan 0.000 0.578 107 R N 0.772 121.339 120.500 0.113 0.000 2.469 107 R HA 0.142 4.482 4.340 0.000 0.000 0.250 107 R C 1.756 178.100 176.300 0.072 0.000 0.909 107 R CA 0.901 57.046 56.100 0.074 0.000 1.050 107 R CB 0.538 30.861 30.300 0.038 0.000 1.256 107 R HN 0.659 nan 8.270 nan 0.000 0.550 108 D N -0.389 120.068 120.400 0.095 0.000 2.305 108 D HA -0.094 4.546 4.640 0.000 0.000 0.206 108 D C 0.206 176.607 176.300 0.169 0.000 0.974 108 D CA 0.149 54.215 54.000 0.110 0.000 0.871 108 D CB 0.086 40.957 40.800 0.118 0.000 0.947 108 D HN -0.105 nan 8.370 nan 0.000 0.516 109 D N -0.589 119.914 120.400 0.172 0.000 2.751 109 D HA -0.158 4.482 4.640 0.000 0.000 0.233 109 D C 1.215 177.611 176.300 0.160 0.000 1.149 109 D CA 1.283 55.394 54.000 0.185 0.000 0.682 109 D CB -1.405 39.523 40.800 0.214 0.000 1.068 109 D HN 0.626 nan 8.370 nan 0.000 0.429 110 G N -0.929 107.960 108.800 0.150 0.000 2.179 110 G HA2 -0.461 3.499 3.960 0.000 0.000 0.257 110 G HA3 -0.461 3.499 3.960 0.000 0.000 0.257 110 G C 0.736 175.726 174.900 0.149 0.000 1.010 110 G CA 0.833 46.006 45.100 0.121 0.000 0.736 110 G HN 0.579 nan 8.290 nan 0.000 0.513 111 Y N 1.200 121.539 120.300 0.065 0.000 2.030 111 Y HA -0.250 4.300 4.550 0.000 0.000 0.272 111 Y C 2.427 178.364 175.900 0.061 0.000 1.185 111 Y CA 2.700 60.848 58.100 0.079 0.000 1.120 111 Y CB -0.158 38.364 38.460 0.102 0.000 0.955 111 Y HN 0.365 nan 8.280 nan 0.000 0.495 112 D N -0.276 120.178 120.400 0.091 0.000 2.104 112 D HA -0.186 4.454 4.640 0.000 0.000 0.194 112 D C 2.290 178.550 176.300 -0.068 0.000 0.994 112 D CA 1.645 55.628 54.000 -0.028 0.000 0.830 112 D CB -0.751 40.080 40.800 0.052 0.000 0.959 112 D HN 0.483 nan 8.370 nan 0.000 0.452 113 A N 0.838 123.643 122.820 -0.025 0.000 1.930 113 A HA -0.173 4.147 4.320 0.000 0.000 0.217 113 A C 2.056 179.592 177.584 -0.080 0.000 1.175 113 A CA 1.316 53.326 52.037 -0.044 0.000 0.627 113 A CB -0.297 18.695 19.000 -0.014 0.000 0.815 113 A HN 0.139 nan 8.150 nan 0.000 0.443 114 K N -0.336 120.019 120.400 -0.075 0.000 2.057 114 K HA 0.044 4.365 4.320 0.000 0.000 0.206 114 K C 1.794 178.312 176.600 -0.136 0.000 1.050 114 K CA 1.127 57.359 56.287 -0.092 0.000 0.935 114 K CB -0.321 32.144 32.500 -0.058 0.000 0.715 114 K HN 0.431 nan 8.250 nan 0.000 0.439 115 L N 0.552 121.658 121.223 -0.195 0.000 2.083 115 L HA -0.180 4.160 4.340 0.000 0.000 0.209 115 L C 2.566 179.355 176.870 -0.136 0.000 1.083 115 L CA 0.980 55.704 54.840 -0.193 0.000 0.752 115 L CB -0.571 41.310 42.059 -0.297 0.000 0.899 115 L HN 0.225 nan 8.230 nan 0.000 0.433 116 A N -0.330 122.411 122.820 -0.130 0.000 1.902 116 A HA -0.158 4.162 4.320 0.000 0.000 0.217 116 A C 2.323 179.819 177.584 -0.146 0.000 1.181 116 A CA 1.801 53.769 52.037 -0.115 0.000 0.623 116 A CB -0.773 18.167 19.000 -0.101 0.000 0.818 116 A HN 0.196 nan 8.150 nan 0.000 0.443 117 V N 0.055 119.856 119.914 -0.188 0.000 2.307 117 V HA -0.238 3.882 4.120 0.000 0.000 0.245 117 V C 2.528 178.506 176.094 -0.193 0.000 1.045 117 V CA 1.959 64.085 62.300 -0.289 0.000 1.024 117 V CB -0.727 30.884 31.823 -0.352 0.000 0.651 117 V HN 0.573 nan 8.190 nan 0.000 0.449 118 L N -0.904 120.246 121.223 -0.123 0.000 2.201 118 L HA -0.129 4.211 4.340 0.000 0.000 0.212 118 L C 2.212 179.046 176.870 -0.059 0.000 1.105 118 L CA 1.206 56.003 54.840 -0.072 0.000 0.775 118 L CB -0.368 41.651 42.059 -0.067 0.000 0.913 118 L HN 0.313 nan 8.230 nan 0.000 0.440 119 L N -0.986 120.196 121.223 -0.070 0.000 2.249 119 L HA -0.077 4.263 4.340 0.000 0.000 0.207 119 L C 1.948 178.788 176.870 -0.051 0.000 1.090 119 L CA 0.602 55.412 54.840 -0.051 0.000 0.802 119 L CB -0.175 41.854 42.059 -0.049 0.000 0.947 119 L HN 0.178 nan 8.230 nan 0.000 0.453 120 D N -0.462 119.894 120.400 -0.073 0.000 2.234 120 D HA -0.154 4.486 4.640 0.000 0.000 0.205 120 D C 0.537 176.814 176.300 -0.037 0.000 0.962 120 D CA 0.827 54.789 54.000 -0.064 0.000 0.855 120 D CB 0.384 41.126 40.800 -0.097 0.000 0.951 120 D HN 0.000 nan 8.370 nan 0.000 0.500 121 D N -0.304 120.076 120.400 -0.033 0.000 2.656 121 D HA 0.233 4.873 4.640 0.000 0.000 0.303 121 D C -2.634 173.682 176.300 0.028 0.000 1.199 121 D CA -1.858 52.160 54.000 0.031 0.000 0.797 121 D CB 0.707 41.580 40.800 0.122 0.000 1.170 121 D HN -0.023 nan 8.370 nan 0.000 0.509 122 P HA -0.083 nan 4.420 nan 0.000 0.263 122 P C -0.122 177.144 177.300 -0.056 0.000 1.162 122 P CA 0.060 63.142 63.100 -0.032 0.000 0.758 122 P CB 0.641 32.319 31.700 -0.037 0.000 0.773 123 V N 1.422 121.270 119.914 -0.110 0.000 2.994 123 V HA 0.484 4.604 4.120 0.000 0.000 0.318 123 V C -1.960 173.932 176.094 -0.338 0.000 1.085 123 V CA -2.230 59.909 62.300 -0.269 0.000 0.998 123 V CB 1.343 33.018 31.823 -0.248 0.000 1.063 123 V HN 0.269 nan 8.190 nan 0.000 0.447 124 P HA 0.009 nan 4.420 nan 0.000 0.215 124 P C 0.040 177.179 177.300 -0.268 0.000 1.153 124 P CA 1.125 64.000 63.100 -0.374 0.000 0.853 124 P CB 0.091 31.515 31.700 -0.461 0.000 0.788 125 V N -1.196 118.513 119.914 -0.343 0.000 2.841 125 V HA 0.357 4.477 4.120 0.000 0.000 0.310 125 V C -0.541 175.443 176.094 -0.184 0.000 1.090 125 V CA -0.763 61.413 62.300 -0.207 0.000 0.930 125 V CB 2.924 34.620 31.823 -0.211 0.000 1.014 125 V HN -0.379 nan 8.190 nan 0.000 0.425 126 V N 3.033 122.915 119.914 -0.054 0.000 2.638 126 V HA 0.740 4.860 4.120 0.000 0.000 0.306 126 V C -0.131 175.934 176.094 -0.048 0.000 1.052 126 V CA -0.358 61.890 62.300 -0.086 0.000 0.885 126 V CB 2.325 34.048 31.823 -0.166 0.000 0.999 126 V HN 1.048 nan 8.190 nan 0.000 0.424 127 S N 3.954 119.613 115.700 -0.068 0.000 2.600 127 S HA 0.886 5.356 4.470 0.000 0.000 0.300 127 S C -1.160 173.248 174.600 -0.321 0.000 1.087 127 S CA -0.616 57.558 58.200 -0.044 0.000 0.965 127 S CB 1.890 65.106 63.200 0.027 0.000 1.089 127 S HN 0.316 nan 8.310 nan 0.000 0.496 128 F N 0.587 120.597 119.950 0.100 0.000 2.532 128 F HA 0.535 5.062 4.527 0.000 0.000 0.321 128 F C 0.580 176.442 175.800 0.103 0.000 1.089 128 F CA -0.642 57.430 58.000 0.120 0.000 0.926 128 F CB 1.960 41.020 39.000 0.099 0.000 1.168 128 F HN 0.687 nan 8.300 nan 0.000 0.459 129 H N 2.058 121.208 119.070 0.133 0.000 2.747 129 H HA 0.360 4.917 4.556 0.000 0.000 0.371 129 H C -0.794 174.435 175.328 -0.165 0.000 1.161 129 H CA -0.834 55.096 56.048 -0.197 0.000 1.167 129 H CB 1.470 30.935 29.762 -0.495 0.000 1.732 129 H HN 0.649 nan 8.280 nan 0.000 0.544 130 F N 0.447 120.164 119.950 -0.388 0.000 2.999 130 F HA -0.147 4.380 4.527 0.000 0.000 0.291 130 F C 0.747 176.430 175.800 -0.194 0.000 0.824 130 F CA 1.222 59.036 58.000 -0.310 0.000 1.255 130 F CB -1.693 37.123 39.000 -0.307 0.000 1.333 130 F HN 0.947 nan 8.300 nan 0.000 0.502 131 G N -1.738 106.986 108.800 -0.126 0.000 2.346 131 G HA2 0.430 4.390 3.960 0.000 0.000 0.294 131 G HA3 0.430 4.390 3.960 0.000 0.000 0.294 131 G C -1.581 173.017 174.900 -0.502 0.000 1.294 131 G CA -0.424 44.452 45.100 -0.373 0.000 0.962 131 G HN 0.627 nan 8.290 nan 0.000 0.508 132 V N 1.314 120.945 119.914 -0.472 0.000 2.540 132 V HA 0.643 4.763 4.120 0.000 0.000 0.302 132 V C -2.010 173.907 176.094 -0.295 0.000 1.035 132 V CA -1.253 60.827 62.300 -0.366 0.000 0.873 132 V CB 1.812 33.447 31.823 -0.314 0.000 0.992 132 V HN 0.708 nan 8.190 nan 0.000 0.428 133 P HA 0.161 nan 4.420 nan 0.000 0.274 133 P C -0.395 176.786 177.300 -0.198 0.000 1.237 133 P CA -0.367 62.526 63.100 -0.346 0.000 0.793 133 P CB 0.454 31.722 31.700 -0.719 0.000 0.977 134 D N 1.117 121.457 120.400 -0.100 0.000 2.449 134 D HA -0.065 4.575 4.640 0.000 0.000 0.236 134 D C 1.225 177.482 176.300 -0.072 0.000 1.149 134 D CA 0.061 54.025 54.000 -0.061 0.000 0.878 134 D CB 0.821 41.612 40.800 -0.015 0.000 1.198 134 D HN 0.396 nan 8.370 nan 0.000 0.446 135 R N 2.352 122.820 120.500 -0.053 0.000 2.241 135 R HA -0.094 4.246 4.340 0.000 0.000 0.224 135 R C 1.017 177.299 176.300 -0.031 0.000 1.101 135 R CA 0.758 56.831 56.100 -0.045 0.000 0.995 135 R CB 0.003 30.285 30.300 -0.030 0.000 0.870 135 R HN 0.363 nan 8.270 nan 0.000 0.463 136 E N 1.088 121.274 120.200 -0.024 0.000 2.152 136 E HA -0.061 4.289 4.350 0.000 0.000 0.192 136 E C 2.138 178.731 176.600 -0.013 0.000 0.983 136 E CA 0.936 57.328 56.400 -0.013 0.000 0.818 136 E CB -0.011 29.685 29.700 -0.006 0.000 0.758 136 E HN 0.226 nan 8.360 nan 0.000 0.467 137 V N 1.848 121.749 119.914 -0.022 0.000 2.307 137 V HA -0.227 3.893 4.120 0.000 0.000 0.245 137 V C 2.367 178.457 176.094 -0.007 0.000 1.045 137 V CA 1.116 63.406 62.300 -0.017 0.000 1.024 137 V CB -0.347 31.455 31.823 -0.035 0.000 0.651 137 V HN 0.204 nan 8.190 nan 0.000 0.449 138 I N 0.714 121.261 120.570 -0.038 0.000 2.163 138 I HA -0.234 3.936 4.170 0.000 0.000 0.243 138 I C 2.713 178.839 176.117 0.014 0.000 1.085 138 I CA 2.044 63.341 61.300 -0.004 0.000 1.347 138 I CB -1.656 36.327 38.000 -0.029 0.000 1.044 138 I HN 0.316 nan 8.210 nan 0.000 0.408 139 A N 0.570 123.390 122.820 0.001 0.000 1.902 139 A HA -0.238 4.082 4.320 0.000 0.000 0.217 139 A C 2.552 180.139 177.584 0.006 0.000 1.181 139 A CA 1.814 53.853 52.037 0.003 0.000 0.623 139 A CB -0.669 18.330 19.000 -0.002 0.000 0.818 139 A HN 0.341 nan 8.150 nan 0.000 0.443 140 R N -0.541 119.962 120.500 0.005 0.000 2.081 140 R HA -0.011 4.329 4.340 0.000 0.000 0.235 140 R C 1.986 178.292 176.300 0.009 0.000 1.131 140 R CA 1.324 57.426 56.100 0.003 0.000 0.960 140 R CB -0.362 29.936 30.300 -0.002 0.000 0.856 140 R HN 0.529 nan 8.270 nan 0.000 0.436 141 L N 0.055 121.293 121.223 0.026 0.000 2.093 141 L HA -0.146 4.194 4.340 0.000 0.000 0.208 141 L C 2.808 179.692 176.870 0.022 0.000 1.085 141 L CA 1.381 56.242 54.840 0.035 0.000 0.755 141 L CB -0.424 41.686 42.059 0.086 0.000 0.904 141 L HN 0.256 nan 8.230 nan 0.000 0.435 142 R N 0.394 120.908 120.500 0.025 0.000 2.073 142 R HA -0.165 4.175 4.340 0.000 0.000 0.234 142 R C 2.438 178.741 176.300 0.005 0.000 1.134 142 R CA 1.418 57.527 56.100 0.016 0.000 0.952 142 R CB -0.094 30.216 30.300 0.017 0.000 0.850 142 R HN 0.272 nan 8.270 nan 0.000 0.433 143 R N -0.178 120.324 120.500 0.003 0.000 2.120 143 R HA -0.074 4.266 4.340 0.000 0.000 0.234 143 R C 2.071 178.367 176.300 -0.006 0.000 1.123 143 R CA 1.241 57.340 56.100 -0.002 0.000 0.975 143 R CB -0.258 30.040 30.300 -0.003 0.000 0.866 143 R HN 0.262 nan 8.270 nan 0.000 0.446 144 A N 0.203 123.018 122.820 -0.007 0.000 2.235 144 A HA 0.161 4.481 4.320 0.000 0.000 0.208 144 A C 1.395 178.967 177.584 -0.019 0.000 1.172 144 A CA 0.899 52.928 52.037 -0.013 0.000 0.786 144 A CB -0.141 18.850 19.000 -0.015 0.000 0.804 144 A HN 0.481 nan 8.150 nan 0.000 0.479 145 G N -1.705 107.086 108.800 -0.016 0.000 2.132 145 G HA2 -0.193 3.767 3.960 0.000 0.000 0.234 145 G HA3 -0.193 3.767 3.960 0.000 0.000 0.234 145 G C 0.241 175.121 174.900 -0.033 0.000 0.989 145 G CA 0.335 45.422 45.100 -0.023 0.000 0.676 145 G HN 0.610 nan 8.290 nan 0.000 0.522 146 T N 1.272 115.811 114.554 -0.025 0.000 2.829 146 T HA 0.621 4.971 4.350 0.000 0.000 0.282 146 T C 0.672 175.371 174.700 -0.002 0.000 0.990 146 T CA -0.403 61.676 62.100 -0.034 0.000 1.028 146 T CB 1.638 70.487 68.868 -0.032 0.000 0.951 146 T HN 0.314 nan 8.240 nan 0.000 0.460 147 L N 3.513 124.733 121.223 -0.006 0.000 2.350 147 L HA 0.473 4.813 4.340 0.000 0.000 0.275 147 L C 0.934 177.847 176.870 0.071 0.000 1.099 147 L CA -0.685 54.175 54.840 0.033 0.000 0.808 147 L CB 0.894 42.974 42.059 0.035 0.000 1.149 147 L HN 0.729 nan 8.230 nan 0.000 0.442 148 T N 0.876 115.496 114.554 0.110 0.000 2.807 148 T HA 0.728 5.078 4.350 0.000 0.000 0.279 148 T C -0.639 174.173 174.700 0.188 0.000 0.993 148 T CA -0.784 61.427 62.100 0.185 0.000 0.970 148 T CB 1.724 70.729 68.868 0.229 0.000 0.950 148 T HN 0.151 nan 8.240 nan 0.000 0.441 149 L N 2.707 124.069 121.223 0.231 0.000 2.370 149 L HA 0.832 5.172 4.340 0.000 0.000 0.266 149 L C -0.650 176.372 176.870 0.252 0.000 1.002 149 L CA -0.870 54.090 54.840 0.201 0.000 0.818 149 L CB 2.403 44.570 42.059 0.179 0.000 1.325 149 L HN 0.688 nan 8.230 nan 0.000 0.418 150 V N 0.169 120.194 119.914 0.185 0.000 2.808 150 V HA 0.493 4.613 4.120 0.000 0.000 0.308 150 V C -0.241 175.931 176.094 0.129 0.000 1.099 150 V CA -0.724 61.684 62.300 0.180 0.000 0.920 150 V CB 2.281 34.177 31.823 0.122 0.000 1.014 150 V HN 0.757 nan 8.190 nan 0.000 0.425 151 T N 3.694 118.319 114.554 0.119 0.000 2.897 151 T HA 0.684 5.034 4.350 0.000 0.000 0.294 151 T C 0.052 174.836 174.700 0.140 0.000 1.004 151 T CA 0.159 62.313 62.100 0.090 0.000 1.106 151 T CB 1.272 70.176 68.868 0.060 0.000 0.949 151 T HN 1.092 nan 8.240 nan 0.000 0.520 152 A N 1.528 124.389 122.820 0.067 0.000 2.449 152 A HA 0.665 4.985 4.320 0.000 0.000 0.302 152 A C 0.782 178.324 177.584 -0.071 0.000 1.048 152 A CA -0.642 51.389 52.037 -0.010 0.000 0.708 152 A CB 1.374 20.376 19.000 0.003 0.000 1.274 152 A HN 0.823 nan 8.150 nan 0.000 0.410 153 T N -2.235 112.235 114.554 -0.141 0.000 3.044 153 T HA 0.391 4.741 4.350 0.000 0.000 0.260 153 T C 0.549 175.195 174.700 -0.090 0.000 1.019 153 T CA 0.868 62.909 62.100 -0.098 0.000 0.921 153 T CB -0.449 68.359 68.868 -0.100 0.000 1.053 153 T HN 1.501 nan 8.240 nan 0.000 0.533 154 T N -1.481 113.005 114.554 -0.114 0.000 2.864 154 T HA 0.552 4.902 4.350 0.000 0.000 0.299 154 T C -2.561 172.095 174.700 -0.073 0.000 1.166 154 T CA -1.564 60.484 62.100 -0.086 0.000 1.007 154 T CB 2.036 70.845 68.868 -0.098 0.000 1.219 154 T HN -0.290 nan 8.240 nan 0.000 0.506 155 P HA -0.008 nan 4.420 nan 0.000 0.221 155 P C 0.883 178.162 177.300 -0.036 0.000 1.150 155 P CA 1.055 64.135 63.100 -0.033 0.000 0.800 155 P CB 0.247 31.933 31.700 -0.022 0.000 0.787 156 E N 0.767 120.937 120.200 -0.050 0.000 2.051 156 E HA -0.163 4.187 4.350 0.000 0.000 0.192 156 E C 2.114 178.680 176.600 -0.056 0.000 0.991 156 E CA 1.261 57.634 56.400 -0.046 0.000 0.799 156 E CB -0.772 28.898 29.700 -0.051 0.000 0.748 156 E HN 0.418 nan 8.360 nan 0.000 0.449 157 E N 0.182 120.302 120.200 -0.134 0.000 2.110 157 E HA -0.160 4.190 4.350 0.000 0.000 0.193 157 E C 2.008 178.599 176.600 -0.014 0.000 0.988 157 E CA 0.898 57.165 56.400 -0.221 0.000 0.804 157 E CB -0.155 29.146 29.700 -0.665 0.000 0.745 157 E HN 0.265 nan 8.360 nan 0.000 0.458 158 A N 1.469 124.275 122.820 -0.024 0.000 1.933 158 A HA -0.179 4.141 4.320 0.000 0.000 0.218 158 A C 2.047 179.652 177.584 0.034 0.000 1.175 158 A CA 1.161 53.212 52.037 0.023 0.000 0.628 158 A CB -0.332 18.672 19.000 0.006 0.000 0.814 158 A HN 0.074 nan 8.150 nan 0.000 0.444 159 R N -0.560 119.951 120.500 0.019 0.000 2.096 159 R HA -0.074 4.266 4.340 0.000 0.000 0.235 159 R C 2.420 178.739 176.300 0.032 0.000 1.127 159 R CA 1.119 57.231 56.100 0.019 0.000 0.968 159 R CB -0.414 29.891 30.300 0.008 0.000 0.861 159 R HN 0.522 nan 8.270 nan 0.000 0.440 160 A N 0.581 123.433 122.820 0.054 0.000 1.930 160 A HA -0.091 4.229 4.320 0.000 0.000 0.217 160 A C 2.316 179.937 177.584 0.060 0.000 1.175 160 A CA 1.155 53.234 52.037 0.070 0.000 0.627 160 A CB -0.392 18.689 19.000 0.134 0.000 0.815 160 A HN 0.104 nan 8.150 nan 0.000 0.443 161 V N 0.057 120.024 119.914 0.090 0.000 2.295 161 V HA -0.276 3.844 4.120 0.000 0.000 0.246 161 V C 2.549 178.662 176.094 0.032 0.000 1.049 161 V CA 2.364 64.699 62.300 0.058 0.000 1.024 161 V CB -0.661 31.215 31.823 0.088 0.000 0.648 161 V HN 0.801 nan 8.190 nan 0.000 0.447 162 E N 0.340 120.561 120.200 0.034 0.000 2.051 162 E HA -0.219 4.131 4.350 0.000 0.000 0.192 162 E C 2.201 178.810 176.600 0.014 0.000 0.991 162 E CA 1.353 57.767 56.400 0.024 0.000 0.799 162 E CB -0.270 29.443 29.700 0.022 0.000 0.748 162 E HN 0.545 nan 8.360 nan 0.000 0.449 163 A N 0.946 123.774 122.820 0.013 0.000 2.024 163 A HA -0.079 4.241 4.320 0.000 0.000 0.220 163 A C 2.267 179.849 177.584 -0.003 0.000 1.164 163 A CA 1.590 53.630 52.037 0.005 0.000 0.643 163 A CB -0.579 18.425 19.000 0.006 0.000 0.806 163 A HN 0.404 nan 8.150 nan 0.000 0.451 164 A N -1.953 120.862 122.820 -0.010 0.000 2.206 164 A HA 0.385 4.705 4.320 0.000 0.000 0.211 164 A C 1.872 179.444 177.584 -0.021 0.000 1.158 164 A CA 1.295 53.316 52.037 -0.028 0.000 0.761 164 A CB -0.831 18.135 19.000 -0.056 0.000 0.801 164 A HN 1.872 nan 8.150 nan 0.000 0.473 165 G N -2.096 106.701 108.800 -0.005 0.000 2.157 165 G HA2 0.097 4.057 3.960 0.000 0.000 0.239 165 G HA3 0.097 4.057 3.960 0.000 0.000 0.239 165 G C 0.487 175.395 174.900 0.014 0.000 0.982 165 G CA 0.305 45.406 45.100 0.003 0.000 0.650 165 G HN 1.585 nan 8.290 nan 0.000 0.527 166 A N 0.116 122.947 122.820 0.019 0.000 2.507 166 A HA 0.474 4.794 4.320 0.000 0.000 0.235 166 A C 1.305 178.919 177.584 0.051 0.000 1.070 166 A CA 0.947 53.012 52.037 0.046 0.000 0.768 166 A CB 0.271 19.305 19.000 0.058 0.000 1.011 166 A HN 0.257 nan 8.150 nan 0.000 0.502 167 D N 0.221 120.660 120.400 0.066 0.000 2.224 167 D HA 0.233 4.873 4.640 0.000 0.000 0.205 167 D C 0.667 177.003 176.300 0.059 0.000 0.965 167 D CA 1.870 55.904 54.000 0.056 0.000 0.852 167 D CB 0.146 40.982 40.800 0.060 0.000 0.947 167 D HN 0.735 nan 8.370 nan 0.000 0.494 168 A N -0.028 122.838 122.820 0.076 0.000 2.612 168 A HA 0.488 4.808 4.320 0.000 0.000 0.293 168 A C -1.513 176.121 177.584 0.083 0.000 1.075 168 A CA -0.576 51.506 52.037 0.074 0.000 0.680 168 A CB 1.991 21.042 19.000 0.084 0.000 1.279 168 A HN -0.061 nan 8.150 nan 0.000 0.411 169 V N 2.016 121.973 119.914 0.071 0.000 2.581 169 V HA 0.686 4.806 4.120 0.000 0.000 0.303 169 V C -0.876 175.257 176.094 0.066 0.000 1.041 169 V CA -0.788 61.556 62.300 0.072 0.000 0.907 169 V CB 1.372 33.231 31.823 0.059 0.000 0.994 169 V HN 0.677 nan 8.190 nan 0.000 0.442 170 I N 6.672 127.282 120.570 0.066 0.000 2.291 170 I HA 0.472 4.642 4.170 0.000 0.000 0.290 170 I C 0.670 176.809 176.117 0.036 0.000 1.050 170 I CA -0.255 61.074 61.300 0.048 0.000 1.245 170 I CB 1.444 39.465 38.000 0.036 0.000 1.405 170 I HN 0.733 nan 8.210 nan 0.000 0.478 171 A N 7.168 130.005 122.820 0.028 0.000 2.415 171 A HA 0.207 4.527 4.320 0.000 0.000 0.309 171 A C 0.069 177.659 177.584 0.010 0.000 1.356 171 A CA -0.270 51.776 52.037 0.015 0.000 0.998 171 A CB 0.055 19.063 19.000 0.013 0.000 1.145 171 A HN 0.753 nan 8.150 nan 0.000 0.545 172 Q N 3.113 122.915 119.800 0.003 0.000 2.360 172 Q HA 0.451 4.791 4.340 0.000 0.000 0.254 172 Q C 0.450 176.447 176.000 -0.005 0.000 0.975 172 Q CA -0.283 55.522 55.803 0.003 0.000 0.912 172 Q CB 0.990 29.734 28.738 0.009 0.000 1.212 172 Q HN 0.777 nan 8.270 nan 0.000 0.452 173 G N 1.474 110.275 108.800 0.001 0.000 2.616 173 G HA2 0.084 4.044 3.960 0.000 0.000 0.268 173 G HA3 0.084 4.044 3.960 0.000 0.000 0.268 173 G C 0.595 175.496 174.900 0.001 0.000 1.213 173 G CA -0.475 44.625 45.100 0.000 0.000 0.926 173 G HN 0.579 nan 8.290 nan 0.000 0.523 174 V N -0.215 119.700 119.914 0.002 0.000 2.720 174 V HA -0.091 4.029 4.120 0.000 0.000 0.256 174 V C 2.490 178.595 176.094 0.017 0.000 1.082 174 V CA 2.420 64.723 62.300 0.005 0.000 1.101 174 V CB -0.521 31.306 31.823 0.005 0.000 0.693 174 V HN 0.786 nan 8.190 nan 0.000 0.479 175 E N 1.195 121.409 120.200 0.023 0.000 2.347 175 E HA 0.156 4.506 4.350 0.000 0.000 0.196 175 E C 1.101 177.727 176.600 0.043 0.000 1.008 175 E CA 0.598 57.020 56.400 0.037 0.000 0.852 175 E CB -0.427 29.294 29.700 0.035 0.000 0.783 175 E HN 0.699 nan 8.360 nan 0.000 0.505 176 A N 1.293 124.130 122.820 0.027 0.000 2.555 176 A HA 0.361 4.681 4.320 0.000 0.000 0.233 176 A C 0.885 178.485 177.584 0.027 0.000 1.060 176 A CA 0.617 52.668 52.037 0.022 0.000 0.759 176 A CB 0.058 19.060 19.000 0.004 0.000 0.995 176 A HN 0.226 nan 8.150 nan 0.000 0.506 177 G N -0.150 108.672 108.800 0.035 0.000 2.476 177 G HA2 0.654 4.614 3.960 0.000 0.000 0.286 177 G HA3 0.654 4.614 3.960 0.000 0.000 0.286 177 G C 0.659 175.540 174.900 -0.031 0.000 1.177 177 G CA 0.376 45.511 45.100 0.057 0.000 0.870 177 G HN 2.321 nan 8.290 nan 0.000 0.528 178 G N -0.103 108.642 108.800 -0.092 0.000 2.593 178 G HA2 -0.180 3.780 3.960 0.000 0.000 0.237 178 G HA3 -0.180 3.780 3.960 0.000 0.000 0.237 178 G C -0.216 174.367 174.900 -0.528 0.000 1.312 178 G CA -0.053 44.737 45.100 -0.516 0.000 0.896 178 G HN 1.052 nan 8.290 nan 0.000 0.574 179 H N 1.200 119.971 119.070 -0.498 0.000 2.764 179 H HA 0.408 4.964 4.556 0.000 0.000 0.341 179 H C 0.899 176.180 175.328 -0.079 0.000 1.072 179 H CA 0.161 56.063 56.048 -0.244 0.000 1.444 179 H CB 0.727 30.430 29.762 -0.098 0.000 1.458 179 H HN 0.443 nan 8.280 nan 0.000 0.572 180 Q N 1.852 121.668 119.800 0.026 0.000 2.313 180 Q HA 0.090 4.430 4.340 0.000 0.000 0.266 180 Q C 0.900 176.841 176.000 -0.098 0.000 0.989 180 Q CA 0.054 55.849 55.803 -0.015 0.000 0.890 180 Q CB 1.204 29.927 28.738 -0.026 0.000 1.200 180 Q HN 0.970 nan 8.270 nan 0.000 0.396 181 G N 2.380 111.032 108.800 -0.248 0.000 3.474 181 G HA2 0.043 4.003 3.960 0.000 0.000 0.269 181 G HA3 0.043 4.003 3.960 0.000 0.000 0.269 181 G C 0.382 175.130 174.900 -0.254 0.000 1.339 181 G CA -0.277 44.425 45.100 -0.664 0.000 1.258 181 G HN 0.592 nan 8.290 nan 0.000 0.560 182 T N -2.893 111.592 114.554 -0.115 0.000 2.940 182 T HA 0.075 4.425 4.350 0.000 0.000 0.309 182 T C 1.005 175.752 174.700 0.078 0.000 1.056 182 T CA -0.090 61.976 62.100 -0.057 0.000 1.137 182 T CB 1.006 69.847 68.868 -0.046 0.000 0.976 182 T HN 0.509 nan 8.240 nan 0.000 0.547 183 H N 1.316 120.346 119.070 -0.066 0.000 2.495 183 H HA 0.146 4.702 4.556 0.000 0.000 0.287 183 H C 0.923 176.231 175.328 -0.034 0.000 1.033 183 H CA 0.173 56.192 56.048 -0.048 0.000 1.307 183 H CB 0.332 30.067 29.762 -0.045 0.000 1.401 183 H HN 0.340 nan 8.280 nan 0.000 0.555 184 R N 0.754 121.302 120.500 0.081 0.000 2.584 184 R HA 0.125 4.465 4.340 0.000 0.000 0.276 184 R C -1.821 174.480 176.300 0.002 0.000 1.046 184 R CA -0.693 55.424 56.100 0.029 0.000 0.906 184 R CB 2.249 32.564 30.300 0.024 0.000 1.215 184 R HN 0.055 nan 8.270 nan 0.000 0.449 185 D N 1.321 121.715 120.400 -0.010 0.000 2.193 185 D HA 0.438 5.078 4.640 0.000 0.000 0.244 185 D C -1.086 175.208 176.300 -0.009 0.000 1.064 185 D CA -0.002 53.989 54.000 -0.015 0.000 0.845 185 D CB 1.251 42.034 40.800 -0.028 0.000 1.148 185 D HN 0.482 nan 8.370 nan 0.000 0.464 186 S N 1.093 116.787 115.700 -0.010 0.000 2.570 186 S HA 0.321 4.791 4.470 0.000 0.000 0.270 186 S C 0.919 175.513 174.600 -0.010 0.000 1.149 186 S CA -0.170 58.026 58.200 -0.008 0.000 0.837 186 S CB 1.080 64.275 63.200 -0.007 0.000 1.124 186 S HN 0.386 nan 8.310 nan 0.000 0.465 187 S N 0.590 116.285 115.700 -0.008 0.000 2.420 187 S HA -0.205 4.265 4.470 0.000 0.000 0.237 187 S C 1.182 175.776 174.600 -0.010 0.000 1.023 187 S CA 1.483 59.677 58.200 -0.009 0.000 0.991 187 S CB -0.876 62.320 63.200 -0.007 0.000 0.792 187 S HN 0.792 nan 8.310 nan 0.000 0.488 188 E N 1.157 121.351 120.200 -0.010 0.000 2.204 188 E HA -0.127 4.223 4.350 0.000 0.000 0.194 188 E C 1.242 177.833 176.600 -0.015 0.000 0.989 188 E CA 1.078 57.471 56.400 -0.012 0.000 0.824 188 E CB -0.241 29.452 29.700 -0.012 0.000 0.756 188 E HN 0.611 nan 8.360 nan 0.000 0.477 189 D N 1.304 121.694 120.400 -0.017 0.000 2.310 189 D HA -0.078 4.562 4.640 0.000 0.000 0.212 189 D C -0.128 176.162 176.300 -0.016 0.000 0.965 189 D CA 0.729 54.717 54.000 -0.020 0.000 0.879 189 D CB -0.274 40.513 40.800 -0.023 0.000 0.921 189 D HN 0.085 nan 8.370 nan 0.000 0.510 190 D N -0.121 120.271 120.400 -0.013 0.000 2.389 190 D HA 0.286 4.926 4.640 0.000 0.000 0.263 190 D C 1.527 177.821 176.300 -0.010 0.000 1.255 190 D CA 0.650 54.643 54.000 -0.012 0.000 0.914 190 D CB 0.410 41.202 40.800 -0.013 0.000 1.116 190 D HN 0.193 nan 8.370 nan 0.000 0.502 191 G N 2.054 110.849 108.800 -0.008 0.000 2.157 191 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 191 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 191 G C 0.865 175.760 174.900 -0.008 0.000 0.979 191 G CA 0.282 45.378 45.100 -0.006 0.000 0.650 191 G HN 0.701 nan 8.290 nan 0.000 0.529 192 A N 0.084 122.897 122.820 -0.012 0.000 2.348 192 A HA 0.676 4.996 4.320 0.000 0.000 0.224 192 A C 1.602 179.176 177.584 -0.017 0.000 1.227 192 A CA 1.332 53.360 52.037 -0.015 0.000 0.885 192 A CB 0.016 19.004 19.000 -0.019 0.000 0.933 192 A HN 1.825 nan 8.150 nan 0.000 0.506 193 G N 0.465 109.257 108.800 -0.014 0.000 2.305 193 G HA2 0.375 4.335 3.960 0.000 0.000 0.243 193 G HA3 0.375 4.335 3.960 0.000 0.000 0.243 193 G C -0.144 174.750 174.900 -0.011 0.000 1.288 193 G CA 0.072 45.163 45.100 -0.014 0.000 0.901 193 G HN 0.356 nan 8.290 nan 0.000 0.516 194 I N 2.026 122.587 120.570 -0.015 0.000 2.353 194 I HA 0.289 4.459 4.170 0.000 0.000 0.293 194 I C 1.286 177.400 176.117 -0.005 0.000 0.992 194 I CA -0.688 60.605 61.300 -0.011 0.000 1.268 194 I CB 1.481 39.471 38.000 -0.017 0.000 1.387 194 I HN 0.543 nan 8.210 nan 0.000 0.478 195 G N 4.557 113.356 108.800 -0.001 0.000 2.414 195 G HA2 0.089 4.049 3.960 0.000 0.000 0.236 195 G HA3 0.089 4.049 3.960 0.000 0.000 0.236 195 G C 0.754 175.656 174.900 0.003 0.000 1.293 195 G CA -0.382 44.720 45.100 0.004 0.000 0.869 195 G HN 0.678 nan 8.290 nan 0.000 0.556 196 L N 2.896 124.123 121.223 0.006 0.000 2.013 196 L HA -0.146 4.194 4.340 0.000 0.000 0.212 196 L C 2.534 179.408 176.870 0.007 0.000 1.073 196 L CA 1.856 56.700 54.840 0.007 0.000 0.753 196 L CB -0.609 41.458 42.059 0.012 0.000 0.890 196 L HN 0.537 nan 8.230 nan 0.000 0.432 197 L N -1.365 119.863 121.223 0.007 0.000 2.127 197 L HA -0.179 4.161 4.340 0.000 0.000 0.211 197 L C 2.605 179.478 176.870 0.004 0.000 1.089 197 L CA 2.120 56.964 54.840 0.007 0.000 0.757 197 L CB -0.869 41.194 42.059 0.007 0.000 0.899 197 L HN 0.463 nan 8.230 nan 0.000 0.434 198 S N -1.431 114.271 115.700 0.002 0.000 2.362 198 S HA -0.086 4.384 4.470 0.000 0.000 0.221 198 S C 1.926 176.524 174.600 -0.002 0.000 1.032 198 S CA 0.977 59.177 58.200 -0.000 0.000 0.973 198 S CB -0.400 62.799 63.200 -0.002 0.000 0.849 198 S HN 0.423 nan 8.310 nan 0.000 0.465 199 L N 1.826 123.047 121.223 -0.003 0.000 2.042 199 L HA 0.025 4.365 4.340 0.000 0.000 0.210 199 L C 2.121 178.989 176.870 -0.003 0.000 1.076 199 L CA 1.676 56.512 54.840 -0.007 0.000 0.749 199 L CB -0.914 41.139 42.059 -0.009 0.000 0.893 199 L HN 0.429 nan 8.230 nan 0.000 0.432 200 L N 0.055 121.279 121.223 0.003 0.000 2.012 200 L HA -0.138 4.202 4.340 0.000 0.000 0.210 200 L C 2.515 179.388 176.870 0.005 0.000 1.073 200 L CA 2.244 57.088 54.840 0.007 0.000 0.748 200 L CB -1.275 40.790 42.059 0.011 0.000 0.891 200 L HN 0.305 nan 8.230 nan 0.000 0.431 201 A N -1.247 121.575 122.820 0.004 0.000 1.902 201 A HA -0.250 4.070 4.320 0.000 0.000 0.217 201 A C 2.183 179.767 177.584 0.001 0.000 1.181 201 A CA 1.810 53.849 52.037 0.003 0.000 0.623 201 A CB -0.573 18.428 19.000 0.002 0.000 0.818 201 A HN 0.678 nan 8.150 nan 0.000 0.443 202 Q N -0.594 119.205 119.800 -0.002 0.000 2.050 202 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 202 Q C 2.165 178.163 176.000 -0.003 0.000 0.980 202 Q CA 1.644 57.445 55.803 -0.004 0.000 0.840 202 Q CB -0.350 28.383 28.738 -0.009 0.000 0.898 202 Q HN 0.483 nan 8.270 nan 0.000 0.424 203 V N 1.050 120.963 119.914 -0.002 0.000 2.343 203 V HA -0.249 3.871 4.120 0.000 0.000 0.247 203 V C 2.297 178.394 176.094 0.005 0.000 1.051 203 V CA 1.791 64.091 62.300 0.000 0.000 1.036 203 V CB -0.510 31.315 31.823 0.003 0.000 0.654 203 V HN 0.249 nan 8.190 nan 0.000 0.451 204 R N 1.112 121.615 120.500 0.006 0.000 2.127 204 R HA -0.159 4.182 4.340 0.000 0.000 0.238 204 R C 1.906 178.209 176.300 0.005 0.000 1.134 204 R CA 1.739 57.843 56.100 0.007 0.000 0.975 204 R CB -0.538 29.767 30.300 0.008 0.000 0.865 204 R HN 0.639 nan 8.270 nan 0.000 0.447 205 E N -1.107 119.095 120.200 0.003 0.000 2.442 205 E HA 0.092 4.442 4.350 0.000 0.000 0.195 205 E C 1.320 177.921 176.600 0.002 0.000 1.030 205 E CA 0.601 57.003 56.400 0.002 0.000 0.869 205 E CB 0.315 30.015 29.700 0.001 0.000 0.857 205 E HN 0.427 nan 8.360 nan 0.000 0.505 206 A N 1.259 124.080 122.820 0.002 0.000 2.044 206 A HA 0.108 4.428 4.320 0.000 0.000 0.213 206 A C 1.195 178.781 177.584 0.004 0.000 1.169 206 A CA 0.342 52.380 52.037 0.001 0.000 0.724 206 A CB 0.250 19.249 19.000 -0.002 0.000 0.840 206 A HN 0.118 nan 8.150 nan 0.000 0.463 207 V N -4.405 115.513 119.914 0.007 0.000 3.141 207 V HA 0.610 4.730 4.120 0.000 0.000 0.312 207 V C -0.673 175.427 176.094 0.010 0.000 1.157 207 V CA -0.635 61.672 62.300 0.010 0.000 1.041 207 V CB 1.822 33.655 31.823 0.016 0.000 1.071 207 V HN 0.073 nan 8.190 nan 0.000 0.441 208 D N 0.690 121.097 120.400 0.011 0.000 2.407 208 D HA 0.258 4.898 4.640 0.000 0.000 0.208 208 D C 0.829 177.136 176.300 0.012 0.000 1.083 208 D CA 0.487 54.493 54.000 0.010 0.000 0.844 208 D CB 0.661 41.466 40.800 0.007 0.000 0.967 208 D HN 0.789 nan 8.370 nan 0.000 0.506 209 I N -1.080 119.500 120.570 0.017 0.000 2.764 209 I HA 0.394 4.564 4.170 0.000 0.000 0.294 209 I C -2.395 173.736 176.117 0.024 0.000 1.045 209 I CA -2.137 59.176 61.300 0.021 0.000 1.340 209 I CB 0.013 38.030 38.000 0.028 0.000 1.436 209 I HN -0.399 nan 8.210 nan 0.000 0.567 210 P HA 0.107 nan 4.420 nan 0.000 0.267 210 P C -0.911 176.412 177.300 0.039 0.000 1.200 210 P CA -0.045 63.072 63.100 0.028 0.000 0.772 210 P CB 0.676 32.394 31.700 0.029 0.000 0.855 211 V N 3.784 123.720 119.914 0.037 0.000 2.495 211 V HA 0.280 4.400 4.120 0.000 0.000 0.298 211 V C -0.042 176.083 176.094 0.052 0.000 1.031 211 V CA -0.639 61.687 62.300 0.042 0.000 0.871 211 V CB 2.227 34.068 31.823 0.031 0.000 0.988 211 V HN 0.185 nan 8.190 nan 0.000 0.432 212 V N 4.150 124.100 119.914 0.061 0.000 2.347 212 V HA 0.665 4.785 4.120 0.000 0.000 0.280 212 V C 0.556 176.682 176.094 0.052 0.000 1.021 212 V CA -0.524 61.819 62.300 0.071 0.000 0.847 212 V CB 1.511 33.388 31.823 0.089 0.000 0.990 212 V HN 0.994 nan 8.190 nan 0.000 0.444 213 A N 4.481 127.331 122.820 0.050 0.000 2.363 213 A HA 0.862 5.182 4.320 0.000 0.000 0.270 213 A C 0.244 177.850 177.584 0.036 0.000 1.121 213 A CA 0.067 52.127 52.037 0.038 0.000 0.800 213 A CB 0.671 19.692 19.000 0.035 0.000 1.052 213 A HN 1.384 nan 8.150 nan 0.000 0.493 214 A N 1.382 124.217 122.820 0.025 0.000 2.455 214 A HA 0.875 5.195 4.320 0.000 0.000 0.300 214 A C -0.025 177.569 177.584 0.017 0.000 1.040 214 A CA -0.033 52.016 52.037 0.020 0.000 0.697 214 A CB 1.275 20.277 19.000 0.005 0.000 1.265 214 A HN 2.705 nan 8.150 nan 0.000 0.407 215 G N 0.297 109.110 108.800 0.022 0.000 3.084 215 G HA2 0.526 4.486 3.960 0.000 0.000 0.543 215 G HA3 0.526 4.486 3.960 0.000 0.000 0.543 215 G C 0.933 175.850 174.900 0.028 0.000 1.239 215 G CA 0.719 45.833 45.100 0.023 0.000 1.190 215 G HN 2.679 nan 8.290 nan 0.000 0.549 216 G N 0.375 109.196 108.800 0.035 0.000 2.168 216 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 216 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 216 G C 0.617 175.530 174.900 0.021 0.000 0.977 216 G CA 0.551 45.671 45.100 0.034 0.000 0.659 216 G HN 1.554 nan 8.290 nan 0.000 0.533 217 I N 1.247 121.830 120.570 0.021 0.000 2.347 217 I HA 0.225 4.395 4.170 0.000 0.000 0.294 217 I C 1.305 177.418 176.117 -0.007 0.000 1.090 217 I CA -0.105 61.203 61.300 0.013 0.000 1.314 217 I CB 0.782 38.798 38.000 0.027 0.000 1.423 217 I HN -0.002 nan 8.210 nan 0.000 0.503 218 M N 4.836 124.424 119.600 -0.021 0.000 2.279 218 M HA 0.270 4.751 4.480 0.000 0.000 0.299 218 M C 0.318 176.584 176.300 -0.056 0.000 0.970 218 M CA 0.402 55.672 55.300 -0.050 0.000 1.065 218 M CB 0.089 32.664 32.600 -0.042 0.000 1.669 218 M HN 0.401 nan 8.290 nan 0.000 0.582 219 R N -0.632 119.848 120.500 -0.033 0.000 2.795 219 R HA 0.583 4.923 4.340 0.000 0.000 0.275 219 R C 1.050 177.343 176.300 -0.011 0.000 0.981 219 R CA -0.111 55.973 56.100 -0.027 0.000 0.917 219 R CB 0.871 31.159 30.300 -0.020 0.000 1.202 219 R HN 0.127 nan 8.270 nan 0.000 0.469 220 G N 0.572 109.367 108.800 -0.007 0.000 2.462 220 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 220 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 220 G C 1.244 176.150 174.900 0.010 0.000 1.121 220 G CA 1.047 46.152 45.100 0.008 0.000 0.758 220 G HN 0.656 nan 8.290 nan 0.000 0.559 221 G N 0.053 108.856 108.800 0.005 0.000 2.422 221 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 221 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 221 G C 1.748 176.653 174.900 0.008 0.000 1.140 221 G CA 0.868 45.971 45.100 0.006 0.000 0.775 221 G HN 0.521 nan 8.290 nan 0.000 0.545 222 Q N -0.436 119.368 119.800 0.008 0.000 2.230 222 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 222 Q C 2.489 178.501 176.000 0.019 0.000 0.963 222 Q CA 0.440 56.250 55.803 0.011 0.000 0.866 222 Q CB -0.054 28.689 28.738 0.008 0.000 0.931 222 Q HN 0.519 nan 8.270 nan 0.000 0.452 223 I N 0.444 121.028 120.570 0.023 0.000 2.252 223 I HA -0.233 3.937 4.170 0.000 0.000 0.245 223 I C 2.368 178.503 176.117 0.031 0.000 1.102 223 I CA 0.873 62.194 61.300 0.035 0.000 1.385 223 I CB -0.363 37.665 38.000 0.046 0.000 1.064 223 I HN 0.146 nan 8.210 nan 0.000 0.414 224 A N 0.887 123.721 122.820 0.024 0.000 1.933 224 A HA -0.153 4.167 4.320 0.000 0.000 0.218 224 A C 2.554 180.148 177.584 0.017 0.000 1.175 224 A CA 1.791 53.840 52.037 0.020 0.000 0.628 224 A CB -0.740 18.269 19.000 0.015 0.000 0.814 224 A HN 0.430 nan 8.150 nan 0.000 0.444 225 A N 0.083 122.913 122.820 0.016 0.000 1.865 225 A HA -0.069 4.251 4.320 0.000 0.000 0.217 225 A C 2.353 179.946 177.584 0.016 0.000 1.191 225 A CA 2.527 54.572 52.037 0.013 0.000 0.623 225 A CB -1.374 17.633 19.000 0.012 0.000 0.826 225 A HN 1.172 nan 8.150 nan 0.000 0.444 226 V N -1.807 118.119 119.914 0.020 0.000 2.515 226 V HA -0.175 3.945 4.120 0.000 0.000 0.250 226 V C 2.269 178.376 176.094 0.022 0.000 1.058 226 V CA 1.870 64.184 62.300 0.022 0.000 1.064 226 V CB -1.023 30.818 31.823 0.029 0.000 0.675 226 V HN 0.456 nan 8.190 nan 0.000 0.461 227 L N 0.779 122.016 121.223 0.023 0.000 2.056 227 L HA -0.033 4.307 4.340 0.000 0.000 0.207 227 L C 3.064 179.942 176.870 0.014 0.000 1.078 227 L CA 1.647 56.499 54.840 0.020 0.000 0.749 227 L CB -0.934 41.138 42.059 0.021 0.000 0.901 227 L HN 0.422 nan 8.230 nan 0.000 0.433 228 A N 0.076 122.903 122.820 0.013 0.000 1.972 228 A HA -0.102 4.218 4.320 0.000 0.000 0.219 228 A C 2.281 179.871 177.584 0.009 0.000 1.169 228 A CA 1.613 53.656 52.037 0.010 0.000 0.635 228 A CB -0.519 18.486 19.000 0.009 0.000 0.810 228 A HN 0.401 nan 8.150 nan 0.000 0.446 229 A N -2.129 120.697 122.820 0.011 0.000 2.251 229 A HA 0.439 4.759 4.320 0.000 0.000 0.209 229 A C 1.607 179.197 177.584 0.010 0.000 1.187 229 A CA 1.163 53.206 52.037 0.010 0.000 0.823 229 A CB -0.704 18.303 19.000 0.010 0.000 0.846 229 A HN 1.772 nan 8.150 nan 0.000 0.486 230 G N -2.317 106.490 108.800 0.011 0.000 2.211 230 G HA2 0.165 4.125 3.960 0.000 0.000 0.201 230 G HA3 0.165 4.125 3.960 0.000 0.000 0.201 230 G C 0.416 175.325 174.900 0.015 0.000 0.997 230 G CA 0.011 45.117 45.100 0.011 0.000 0.652 230 G HN 1.448 nan 8.290 nan 0.000 0.500 231 A N 0.065 122.897 122.820 0.020 0.000 2.351 231 A HA 0.631 4.951 4.320 0.000 0.000 0.257 231 A C 0.852 178.452 177.584 0.027 0.000 1.087 231 A CA 0.861 52.914 52.037 0.028 0.000 0.798 231 A CB 0.491 19.511 19.000 0.034 0.000 1.033 231 A HN 0.105 nan 8.150 nan 0.000 0.488 232 D N -0.221 120.198 120.400 0.032 0.000 2.327 232 D HA 0.417 5.057 4.640 0.000 0.000 0.205 232 D C 0.543 176.867 176.300 0.039 0.000 0.989 232 D CA 1.755 55.768 54.000 0.022 0.000 0.873 232 D CB 0.392 41.201 40.800 0.016 0.000 0.955 232 D HN 0.807 nan 8.370 nan 0.000 0.515 233 A N -0.544 122.320 122.820 0.073 0.000 2.599 233 A HA 0.805 5.125 4.320 0.000 0.000 0.290 233 A C -1.628 176.021 177.584 0.109 0.000 1.101 233 A CA -0.387 51.720 52.037 0.116 0.000 0.674 233 A CB 1.092 20.212 19.000 0.200 0.000 1.277 233 A HN 0.022 nan 8.150 nan 0.000 0.419 234 A N 0.085 122.980 122.820 0.126 0.000 2.343 234 A HA 0.730 5.050 4.320 0.000 0.000 0.316 234 A C -0.555 177.100 177.584 0.119 0.000 1.104 234 A CA -0.391 51.707 52.037 0.103 0.000 0.768 234 A CB 1.161 20.215 19.000 0.090 0.000 1.213 234 A HN 0.908 nan 8.150 nan 0.000 0.456 235 Q N 1.885 121.738 119.800 0.088 0.000 2.325 235 Q HA 0.608 4.948 4.340 0.000 0.000 0.262 235 Q C -1.920 174.131 176.000 0.084 0.000 0.968 235 Q CA -0.584 55.264 55.803 0.074 0.000 0.877 235 Q CB 0.891 29.636 28.738 0.011 0.000 1.253 235 Q HN 0.599 nan 8.270 nan 0.000 0.448 236 L N 3.635 124.951 121.223 0.155 0.000 2.333 236 L HA 0.566 4.906 4.340 0.000 0.000 0.280 236 L C 0.632 177.644 176.870 0.237 0.000 1.004 236 L CA -0.045 54.906 54.840 0.185 0.000 0.820 236 L CB 1.890 44.079 42.059 0.216 0.000 1.247 236 L HN 0.852 nan 8.230 nan 0.000 0.416 237 G N 0.510 109.390 108.800 0.134 0.000 2.764 237 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 237 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 237 G C 1.034 176.011 174.900 0.127 0.000 1.304 237 G CA 0.662 45.834 45.100 0.121 0.000 0.847 237 G HN 0.521 nan 8.290 nan 0.000 0.610 238 T N 2.287 116.892 114.554 0.084 0.000 2.685 238 T HA -0.161 4.189 4.350 0.000 0.000 0.268 238 T C 2.677 177.390 174.700 0.022 0.000 1.034 238 T CA 1.928 64.069 62.100 0.068 0.000 1.149 238 T CB -0.444 68.477 68.868 0.089 0.000 0.860 238 T HN 0.381 nan 8.240 nan 0.000 0.449 239 A N 0.479 123.281 122.820 -0.030 0.000 1.940 239 A HA -0.012 4.308 4.320 0.000 0.000 0.219 239 A C 1.858 179.279 177.584 -0.273 0.000 1.176 239 A CA 1.351 53.280 52.037 -0.180 0.000 0.631 239 A CB -0.780 18.043 19.000 -0.296 0.000 0.814 239 A HN 0.513 nan 8.150 nan 0.000 0.446 240 F N -1.466 118.483 119.950 -0.002 0.000 2.664 240 F HA 0.124 4.651 4.527 0.000 0.000 0.296 240 F C 1.765 177.550 175.800 -0.025 0.000 1.125 240 F CA 0.364 58.358 58.000 -0.010 0.000 1.444 240 F CB -0.156 38.840 39.000 -0.007 0.000 1.114 240 F HN 0.217 nan 8.300 nan 0.000 0.576 241 L N 0.559 121.847 121.223 0.108 0.000 2.131 241 L HA -0.085 4.255 4.340 0.000 0.000 0.210 241 L C 2.202 179.053 176.870 -0.031 0.000 1.092 241 L CA 1.824 56.668 54.840 0.006 0.000 0.759 241 L CB -0.844 41.182 42.059 -0.055 0.000 0.903 241 L HN 0.052 nan 8.230 nan 0.000 0.435 242 A N -1.703 121.107 122.820 -0.017 0.000 2.208 242 A HA 0.106 4.426 4.320 0.000 0.000 0.209 242 A C 1.209 178.791 177.584 -0.004 0.000 1.161 242 A CA 0.609 52.633 52.037 -0.021 0.000 0.782 242 A CB -1.165 17.823 19.000 -0.020 0.000 0.816 242 A HN 0.541 nan 8.150 nan 0.000 0.477 243 T N -2.743 111.825 114.554 0.024 0.000 2.828 243 T HA 0.195 4.545 4.350 0.000 0.000 0.290 243 T C 0.399 175.120 174.700 0.034 0.000 1.019 243 T CA 0.043 62.168 62.100 0.042 0.000 1.031 243 T CB 0.695 69.631 68.868 0.114 0.000 1.001 243 T HN 0.180 nan 8.240 nan 0.000 0.531 244 D N 0.905 121.323 120.400 0.030 0.000 2.149 244 D HA -0.084 4.556 4.640 0.000 0.000 0.198 244 D C 1.877 178.188 176.300 0.017 0.000 0.990 244 D CA 1.328 55.339 54.000 0.019 0.000 0.839 244 D CB -0.186 40.624 40.800 0.016 0.000 0.948 244 D HN 0.733 nan 8.370 nan 0.000 0.460 245 E N 0.547 120.763 120.200 0.027 0.000 2.338 245 E HA -0.026 4.324 4.350 0.000 0.000 0.197 245 E C 0.699 177.304 176.600 0.010 0.000 1.007 245 E CA 0.064 56.473 56.400 0.014 0.000 0.849 245 E CB -0.036 29.671 29.700 0.012 0.000 0.774 245 E HN -0.010 nan 8.360 nan 0.000 0.506 246 S N -0.317 115.396 115.700 0.023 0.000 2.549 246 S HA 0.186 4.657 4.470 0.000 0.000 0.286 246 S C 1.148 175.745 174.600 -0.005 0.000 1.314 246 S CA 0.057 58.264 58.200 0.012 0.000 1.062 246 S CB 0.974 64.182 63.200 0.014 0.000 0.865 246 S HN 0.272 nan 8.310 nan 0.000 0.498 247 G N 3.048 111.844 108.800 -0.007 0.000 3.233 247 G HA2 0.462 4.422 3.960 0.000 0.000 0.227 247 G HA3 0.462 4.422 3.960 0.000 0.000 0.227 247 G C 0.423 175.317 174.900 -0.010 0.000 1.175 247 G CA 0.177 45.274 45.100 -0.006 0.000 0.781 247 G HN 1.069 nan 8.290 nan 0.000 0.542 248 A N 1.030 123.829 122.820 -0.036 0.000 2.498 248 A HA 0.531 4.851 4.320 0.000 0.000 0.239 248 A C -1.972 175.593 177.584 -0.032 0.000 1.068 248 A CA -0.798 51.199 52.037 -0.068 0.000 0.766 248 A CB 0.219 19.079 19.000 -0.234 0.000 1.003 248 A HN 0.188 nan 8.150 nan 0.000 0.497 249 P HA 0.079 nan 4.420 nan 0.000 0.267 249 P C 1.312 178.624 177.300 0.020 0.000 1.200 249 P CA 0.735 63.845 63.100 0.017 0.000 0.772 249 P CB 0.589 32.300 31.700 0.018 0.000 0.855 250 G N 3.416 112.223 108.800 0.012 0.000 2.469 250 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 250 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 250 G C -1.020 173.893 174.900 0.022 0.000 1.150 250 G CA 0.871 45.980 45.100 0.015 0.000 0.763 250 G HN 0.467 nan 8.290 nan 0.000 0.561 251 P HA -0.033 nan 4.420 nan 0.000 0.220 251 P C 1.266 178.551 177.300 -0.025 0.000 1.148 251 P CA 1.107 64.207 63.100 0.001 0.000 0.803 251 P CB -0.099 31.594 31.700 -0.012 0.000 0.782 252 H N -0.105 118.886 119.070 -0.133 0.000 2.343 252 H HA 0.039 4.595 4.556 0.000 0.000 0.303 252 H C 1.792 177.047 175.328 -0.122 0.000 1.068 252 H CA 1.002 56.945 56.048 -0.176 0.000 1.359 252 H CB 0.256 29.922 29.762 -0.159 0.000 1.402 252 H HN -0.066 nan 8.280 nan 0.000 0.515 253 K N 0.300 120.725 120.400 0.040 0.000 2.097 253 K HA -0.110 4.210 4.320 0.000 0.000 0.206 253 K C 2.368 178.984 176.600 0.026 0.000 1.049 253 K CA 1.099 57.382 56.287 -0.008 0.000 0.933 253 K CB 0.026 32.514 32.500 -0.020 0.000 0.717 253 K HN 0.311 nan 8.250 nan 0.000 0.442 254 R N 0.399 120.916 120.500 0.030 0.000 2.092 254 R HA -0.059 4.281 4.340 0.000 0.000 0.231 254 R C 2.376 178.714 176.300 0.062 0.000 1.119 254 R CA 1.117 57.246 56.100 0.048 0.000 0.970 254 R CB -0.318 30.015 30.300 0.055 0.000 0.864 254 R HN 0.177 nan 8.270 nan 0.000 0.440 255 A N 1.500 124.309 122.820 -0.019 0.000 1.972 255 A HA -0.123 4.197 4.320 0.000 0.000 0.219 255 A C 2.176 179.776 177.584 0.026 0.000 1.169 255 A CA 1.044 53.004 52.037 -0.129 0.000 0.635 255 A CB -0.536 18.048 19.000 -0.693 0.000 0.810 255 A HN 0.178 nan 8.150 nan 0.000 0.446 256 L N -0.239 121.020 121.223 0.060 0.000 2.051 256 L HA -0.208 4.132 4.340 0.000 0.000 0.214 256 L C 2.497 179.537 176.870 0.282 0.000 1.076 256 L CA 1.979 56.922 54.840 0.170 0.000 0.758 256 L CB -0.883 41.257 42.059 0.135 0.000 0.890 256 L HN 0.669 nan 8.230 nan 0.000 0.433 257 T N -5.421 109.242 114.554 0.181 0.000 3.092 257 T HA 0.068 4.418 4.350 0.000 0.000 0.258 257 T C 0.422 175.219 174.700 0.161 0.000 1.031 257 T CA -0.494 61.698 62.100 0.153 0.000 0.925 257 T CB -0.079 68.842 68.868 0.088 0.000 1.036 257 T HN 0.019 nan 8.240 nan 0.000 0.544 258 D N 2.812 123.344 120.400 0.221 0.000 2.339 258 D HA 0.212 4.852 4.640 0.000 0.000 0.256 258 D C -1.625 174.801 176.300 0.210 0.000 1.214 258 D CA -2.310 51.830 54.000 0.233 0.000 0.877 258 D CB 1.808 42.839 40.800 0.384 0.000 1.111 258 D HN 0.002 nan 8.370 nan 0.000 0.478 259 P HA -0.107 nan 4.420 nan 0.000 0.218 259 P C 1.345 178.662 177.300 0.028 0.000 1.146 259 P CA 0.880 64.025 63.100 0.075 0.000 0.813 259 P CB 0.185 31.909 31.700 0.040 0.000 0.778 260 L N -3.340 117.857 121.223 -0.043 0.000 2.551 260 L HA -0.015 4.325 4.340 0.000 0.000 0.228 260 L C 0.582 177.191 176.870 -0.435 0.000 1.153 260 L CA 0.674 55.361 54.840 -0.254 0.000 0.851 260 L CB -0.454 41.377 42.059 -0.379 0.000 0.959 260 L HN -0.064 nan 8.230 nan 0.000 0.451 261 F N -0.922 119.061 119.950 0.054 0.000 2.679 261 F HA 0.362 4.889 4.527 0.000 0.000 0.354 261 F C 1.313 177.173 175.800 0.101 0.000 1.423 261 F CA -0.500 57.525 58.000 0.042 0.000 1.141 261 F CB 0.095 39.101 39.000 0.010 0.000 1.168 261 F HN -0.156 nan 8.300 nan 0.000 0.530 262 A N 0.098 123.045 122.820 0.213 0.000 2.067 262 A HA 0.025 4.345 4.320 0.000 0.000 0.219 262 A C 1.423 179.176 177.584 0.283 0.000 1.158 262 A CA 0.917 53.097 52.037 0.237 0.000 0.661 262 A CB -0.060 19.012 19.000 0.120 0.000 0.801 262 A HN 0.445 nan 8.150 nan 0.000 0.452 263 R N -1.169 119.457 120.500 0.209 0.000 2.888 263 R HA 0.523 4.863 4.340 0.000 0.000 0.266 263 R C -0.698 175.676 176.300 0.124 0.000 1.020 263 R CA 0.167 56.380 56.100 0.189 0.000 0.963 263 R CB 1.561 31.935 30.300 0.123 0.000 1.197 263 R HN 0.252 nan 8.270 nan 0.000 0.481 264 T N -0.638 113.990 114.554 0.124 0.000 2.930 264 T HA 0.703 5.053 4.350 0.000 0.000 0.290 264 T C -0.522 174.237 174.700 0.098 0.000 1.052 264 T CA -0.926 61.224 62.100 0.084 0.000 1.017 264 T CB 1.794 70.710 68.868 0.080 0.000 1.137 264 T HN 0.577 nan 8.240 nan 0.000 0.511 265 R N 0.274 120.837 120.500 0.105 0.000 2.663 265 R HA 0.440 4.780 4.340 0.000 0.000 0.267 265 R C -1.207 175.159 176.300 0.110 0.000 1.038 265 R CA -0.894 55.262 56.100 0.094 0.000 0.886 265 R CB 1.995 32.345 30.300 0.084 0.000 1.249 265 R HN 0.575 nan 8.270 nan 0.000 0.463 266 L N 1.163 122.433 121.223 0.079 0.000 2.331 266 L HA 0.433 4.773 4.340 0.000 0.000 0.278 266 L C 0.314 177.234 176.870 0.083 0.000 1.106 266 L CA 0.311 55.195 54.840 0.072 0.000 0.824 266 L CB 1.534 43.613 42.059 0.034 0.000 1.142 266 L HN 0.614 nan 8.230 nan 0.000 0.443 267 T N 2.189 116.815 114.554 0.120 0.000 2.853 267 T HA 0.373 4.723 4.350 0.000 0.000 0.311 267 T C 0.239 175.021 174.700 0.137 0.000 1.307 267 T CA -0.630 61.542 62.100 0.119 0.000 1.019 267 T CB 1.427 70.389 68.868 0.156 0.000 1.264 267 T HN 0.645 nan 8.240 nan 0.000 0.497 268 R N 1.499 122.052 120.500 0.087 0.000 2.397 268 R HA 0.330 4.670 4.340 0.000 0.000 0.241 268 R C 2.144 178.511 176.300 0.111 0.000 0.914 268 R CA 0.463 56.620 56.100 0.095 0.000 1.071 268 R CB 0.100 30.407 30.300 0.011 0.000 1.116 268 R HN 0.658 nan 8.270 nan 0.000 0.524 269 A N 0.975 123.855 122.820 0.099 0.000 1.927 269 A HA -0.197 4.123 4.320 0.000 0.000 0.220 269 A C 1.487 179.188 177.584 0.195 0.000 1.185 269 A CA 1.543 53.652 52.037 0.121 0.000 0.639 269 A CB -0.402 18.563 19.000 -0.058 0.000 0.820 269 A HN 0.216 nan 8.150 nan 0.000 0.451 270 F N -0.535 119.642 119.950 0.379 0.000 2.387 270 F HA 0.061 4.588 4.527 0.000 0.000 0.294 270 F C 2.480 178.475 175.800 0.326 0.000 1.093 270 F CA 1.553 59.701 58.000 0.246 0.000 1.420 270 F CB -0.084 38.970 39.000 0.090 0.000 1.086 270 F HN 0.351 nan 8.300 nan 0.000 0.531 271 T N -5.056 109.849 114.554 0.585 0.000 3.041 271 T HA 0.456 4.806 4.350 0.000 0.000 0.276 271 T C 1.534 176.514 174.700 0.468 0.000 0.948 271 T CA 0.439 62.895 62.100 0.593 0.000 0.885 271 T CB 0.495 69.894 68.868 0.885 0.000 1.175 271 T HN 0.363 nan 8.240 nan 0.000 0.529 272 G N 1.382 110.366 108.800 0.307 0.000 2.157 272 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 272 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 272 G C -0.011 174.990 174.900 0.169 0.000 0.979 272 G CA 0.095 45.302 45.100 0.178 0.000 0.650 272 G HN 0.798 nan 8.290 nan 0.000 0.529 273 R N 0.064 120.683 120.500 0.199 0.000 2.725 273 R HA 0.523 4.863 4.340 0.000 0.000 0.277 273 R C -2.912 173.427 176.300 0.066 0.000 0.987 273 R CA -2.245 53.901 56.100 0.077 0.000 0.901 273 R CB 2.121 32.348 30.300 -0.120 0.000 1.207 273 R HN -0.046 nan 8.270 nan 0.000 0.463 274 P HA 0.059 nan 4.420 nan 0.000 0.262 274 P C -1.578 175.654 177.300 -0.113 0.000 1.199 274 P CA 0.371 63.464 63.100 -0.013 0.000 0.763 274 P CB 0.938 32.634 31.700 -0.007 0.000 0.790 275 A N 3.639 126.361 122.820 -0.163 0.000 2.455 275 A HA 0.557 4.877 4.320 0.000 0.000 0.300 275 A C -0.621 176.937 177.584 -0.043 0.000 1.040 275 A CA -0.837 50.968 52.037 -0.387 0.000 0.697 275 A CB 1.358 19.645 19.000 -1.189 0.000 1.265 275 A HN 0.443 nan 8.150 nan 0.000 0.407 276 R N 1.557 122.044 120.500 -0.022 0.000 2.267 276 R HA 0.521 4.861 4.340 0.000 0.000 0.319 276 R C -0.214 176.266 176.300 0.300 0.000 1.067 276 R CA 0.381 56.558 56.100 0.129 0.000 0.936 276 R CB 0.610 30.957 30.300 0.078 0.000 1.006 276 R HN 0.789 nan 8.270 nan 0.000 0.452 277 S N 4.006 119.891 115.700 0.309 0.000 2.599 277 S HA 0.444 4.915 4.470 0.000 0.000 0.287 277 S C -0.520 174.135 174.600 0.092 0.000 1.105 277 S CA -0.870 57.476 58.200 0.243 0.000 0.899 277 S CB 1.050 64.397 63.200 0.246 0.000 1.100 277 S HN 0.538 nan 8.310 nan 0.000 0.482 278 L N 2.831 124.028 121.223 -0.042 0.000 2.453 278 L HA 0.288 4.628 4.340 0.000 0.000 0.272 278 L C -0.117 176.815 176.870 0.103 0.000 1.182 278 L CA -0.679 54.130 54.840 -0.051 0.000 0.858 278 L CB 0.777 42.722 42.059 -0.189 0.000 1.120 278 L HN 0.431 nan 8.230 nan 0.000 0.474 279 V N 3.834 123.846 119.914 0.164 0.000 2.485 279 V HA 0.052 4.173 4.120 0.000 0.000 0.287 279 V C 0.235 176.497 176.094 0.280 0.000 1.022 279 V CA -0.100 62.315 62.300 0.192 0.000 1.067 279 V CB 0.320 32.222 31.823 0.132 0.000 0.967 279 V HN 0.982 nan 8.190 nan 0.000 0.479 280 N N 4.340 123.208 118.700 0.280 0.000 3.102 280 N HA 0.355 5.095 4.740 0.000 0.000 0.299 280 N C 0.734 176.379 175.510 0.225 0.000 1.482 280 N CA -1.043 52.203 53.050 0.326 0.000 0.785 280 N CB 0.900 39.639 38.487 0.420 0.000 1.680 280 N HN 0.233 nan 8.380 nan 0.000 0.594 281 R N -0.721 119.901 120.500 0.203 0.000 2.094 281 R HA -0.126 4.214 4.340 0.000 0.000 0.239 281 R C 1.708 178.080 176.300 0.120 0.000 1.137 281 R CA 1.642 57.811 56.100 0.116 0.000 0.943 281 R CB -0.604 29.754 30.300 0.098 0.000 0.850 281 R HN 0.550 nan 8.270 nan 0.000 0.433 282 F N 1.066 121.090 119.950 0.123 0.000 2.126 282 F HA -0.249 4.279 4.527 0.000 0.000 0.299 282 F C 2.195 177.985 175.800 -0.017 0.000 1.096 282 F CA 1.736 59.812 58.000 0.126 0.000 1.255 282 F CB -0.209 38.935 39.000 0.239 0.000 0.997 282 F HN 0.099 nan 8.300 nan 0.000 0.479 283 L N 0.022 121.404 121.223 0.266 0.000 2.017 283 L HA -0.218 4.122 4.340 0.000 0.000 0.208 283 L C 2.652 179.533 176.870 0.018 0.000 1.073 283 L CA 1.436 56.347 54.840 0.118 0.000 0.745 283 L CB -0.415 41.776 42.059 0.220 0.000 0.894 283 L HN 0.036 nan 8.230 nan 0.000 0.432 284 R N -0.393 120.115 120.500 0.013 0.000 2.091 284 R HA -0.189 4.151 4.340 0.000 0.000 0.238 284 R C 2.137 178.365 176.300 -0.121 0.000 1.136 284 R CA 1.903 57.977 56.100 -0.043 0.000 0.959 284 R CB -0.248 30.034 30.300 -0.029 0.000 0.856 284 R HN 0.533 nan 8.270 nan 0.000 0.437 285 E N -0.951 119.105 120.200 -0.240 0.000 2.076 285 E HA -0.113 4.237 4.350 0.000 0.000 0.190 285 E C 1.641 177.974 176.600 -0.444 0.000 0.979 285 E CA 0.838 56.978 56.400 -0.432 0.000 0.807 285 E CB 0.144 29.384 29.700 -0.766 0.000 0.761 285 E HN 0.519 nan 8.360 nan 0.000 0.454 286 H N -1.363 117.635 119.070 -0.120 0.000 2.750 286 H HA 0.175 4.731 4.556 0.000 0.000 0.263 286 H C 2.059 177.432 175.328 0.075 0.000 0.964 286 H CA 0.703 56.768 56.048 0.027 0.000 1.205 286 H CB 0.127 29.762 29.762 -0.212 0.000 1.454 286 H HN 0.185 nan 8.280 nan 0.000 0.503 287 G N 2.845 111.664 108.800 0.032 0.000 2.513 287 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 287 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 287 G C -0.610 174.203 174.900 -0.146 0.000 1.160 287 G CA 0.537 45.622 45.100 -0.025 0.000 0.767 287 G HN 0.353 nan 8.290 nan 0.000 0.571 288 P HA -0.042 nan 4.420 nan 0.000 0.223 288 P C 0.339 177.189 177.300 -0.750 0.000 1.144 288 P CA 0.905 63.616 63.100 -0.649 0.000 0.783 288 P CB -0.049 31.057 31.700 -0.989 0.000 0.771 289 Y N -2.212 118.116 120.300 0.047 0.000 2.500 289 Y HA 0.484 5.034 4.550 0.000 0.000 0.246 289 Y C 1.101 176.974 175.900 -0.045 0.000 1.146 289 Y CA -1.069 57.064 58.100 0.055 0.000 1.230 289 Y CB -0.754 37.788 38.460 0.136 0.000 1.214 289 Y HN -0.227 nan 8.280 nan 0.000 0.526 290 A N 4.053 126.817 122.820 -0.093 0.000 2.524 290 A HA 0.296 4.616 4.320 0.000 0.000 0.250 290 A C -2.088 175.299 177.584 -0.328 0.000 1.078 290 A CA -0.967 50.760 52.037 -0.517 0.000 0.761 290 A CB -0.390 18.418 19.000 -0.320 0.000 1.012 290 A HN 0.072 nan 8.150 nan 0.000 0.500 291 P HA 0.398 nan 4.420 nan 0.000 0.278 291 P C -0.525 176.715 177.300 -0.099 0.000 1.258 291 P CA -0.435 62.571 63.100 -0.157 0.000 0.811 291 P CB 1.328 32.966 31.700 -0.104 0.000 1.063 292 A N 1.331 124.129 122.820 -0.038 0.000 2.671 292 A HA 0.515 4.835 4.320 0.000 0.000 0.306 292 A C 0.375 177.971 177.584 0.020 0.000 1.473 292 A CA -0.181 51.854 52.037 -0.003 0.000 1.155 292 A CB -1.400 17.600 19.000 -0.001 0.000 1.123 292 A HN 0.586 nan 8.150 nan 0.000 0.545 293 A N 2.649 125.496 122.820 0.045 0.000 2.872 293 A HA 0.520 4.840 4.320 0.000 0.000 0.305 293 A C -1.103 176.543 177.584 0.104 0.000 1.171 293 A CA -0.277 51.798 52.037 0.062 0.000 0.782 293 A CB 0.085 19.114 19.000 0.049 0.000 1.329 293 A HN 0.900 nan 8.150 nan 0.000 0.432 294 Y N 3.967 124.243 120.300 -0.040 0.000 2.409 294 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 294 Y C -1.962 173.877 175.900 -0.101 0.000 1.033 294 Y CA -1.952 56.098 58.100 -0.084 0.000 1.094 294 Y CB 2.411 40.761 38.460 -0.183 0.000 1.210 294 Y HN 0.401 nan 8.280 nan 0.000 0.456 295 P HA 0.104 nan 4.420 nan 0.000 0.257 295 P C -0.190 176.814 177.300 -0.493 0.000 1.325 295 P CA 0.413 62.761 63.100 -1.253 0.000 0.850 295 P CB 0.439 31.307 31.700 -1.387 0.000 1.324 296 D N 0.604 120.919 120.400 -0.141 0.000 2.126 296 D HA -0.171 4.470 4.640 0.000 0.000 0.190 296 D C 2.038 178.395 176.300 0.096 0.000 1.001 296 D CA 1.416 55.457 54.000 0.067 0.000 0.841 296 D CB -0.873 39.975 40.800 0.081 0.000 0.949 296 D HN -0.020 nan 8.370 nan 0.000 0.446 297 V N 0.516 120.498 119.914 0.113 0.000 2.407 297 V HA -0.254 3.866 4.120 0.000 0.000 0.248 297 V C 2.295 178.497 176.094 0.180 0.000 1.055 297 V CA 1.730 64.153 62.300 0.205 0.000 1.049 297 V CB -0.660 31.303 31.823 0.233 0.000 0.662 297 V HN 0.431 nan 8.190 nan 0.000 0.455 298 H N -0.088 118.992 119.070 0.015 0.000 2.319 298 H HA -0.215 4.341 4.556 0.000 0.000 0.299 298 H C 2.402 177.680 175.328 -0.082 0.000 1.092 298 H CA 2.252 58.279 56.048 -0.035 0.000 1.302 298 H CB -0.131 29.520 29.762 -0.186 0.000 1.373 298 H HN 0.513 nan 8.280 nan 0.000 0.497 299 H N 0.107 119.171 119.070 -0.010 0.000 2.353 299 H HA -0.109 4.447 4.556 0.000 0.000 0.300 299 H C 2.604 177.891 175.328 -0.068 0.000 1.090 299 H CA 1.027 57.039 56.048 -0.060 0.000 1.327 299 H CB -0.470 29.306 29.762 0.024 0.000 1.383 299 H HN 0.295 nan 8.280 nan 0.000 0.508 300 L N 1.030 122.326 121.223 0.122 0.000 2.012 300 L HA -0.162 4.178 4.340 0.000 0.000 0.210 300 L C 2.504 179.398 176.870 0.040 0.000 1.073 300 L CA 2.367 57.262 54.840 0.091 0.000 0.748 300 L CB -0.732 41.410 42.059 0.138 0.000 0.891 300 L HN 0.430 nan 8.230 nan 0.000 0.431 301 T N -5.296 109.271 114.554 0.021 0.000 3.065 301 T HA -0.032 4.318 4.350 0.000 0.000 0.252 301 T C 2.048 176.676 174.700 -0.120 0.000 1.099 301 T CA 0.771 62.864 62.100 -0.012 0.000 1.063 301 T CB -0.258 68.636 68.868 0.044 0.000 0.948 301 T HN 0.261 nan 8.240 nan 0.000 0.506 302 S N 2.917 118.495 115.700 -0.203 0.000 2.372 302 S HA -0.070 4.400 4.470 0.000 0.000 0.227 302 S C -0.602 173.903 174.600 -0.157 0.000 1.044 302 S CA 1.705 59.753 58.200 -0.254 0.000 1.050 302 S CB -1.190 61.835 63.200 -0.292 0.000 0.901 302 S HN 0.450 nan 8.310 nan 0.000 0.447 303 P HA -0.011 nan 4.420 nan 0.000 0.217 303 P C 1.410 178.651 177.300 -0.099 0.000 1.150 303 P CA 0.906 63.964 63.100 -0.071 0.000 0.832 303 P CB -0.109 31.575 31.700 -0.028 0.000 0.787 304 L N -1.039 120.119 121.223 -0.108 0.000 2.017 304 L HA -0.147 4.193 4.340 0.000 0.000 0.208 304 L C 2.617 179.256 176.870 -0.386 0.000 1.073 304 L CA 1.603 56.332 54.840 -0.184 0.000 0.745 304 L CB -0.669 41.363 42.059 -0.044 0.000 0.894 304 L HN -0.110 nan 8.230 nan 0.000 0.432 305 R N 0.140 120.452 120.500 -0.313 0.000 2.096 305 R HA -0.136 4.204 4.340 0.000 0.000 0.235 305 R C 2.344 178.480 176.300 -0.274 0.000 1.127 305 R CA 1.144 57.037 56.100 -0.345 0.000 0.968 305 R CB -0.148 29.953 30.300 -0.331 0.000 0.861 305 R HN 0.351 nan 8.270 nan 0.000 0.440 306 K N 0.268 120.547 120.400 -0.201 0.000 2.057 306 K HA -0.082 4.238 4.320 0.000 0.000 0.207 306 K C 2.184 178.706 176.600 -0.129 0.000 1.049 306 K CA 1.368 57.574 56.287 -0.135 0.000 0.931 306 K CB -0.143 32.303 32.500 -0.090 0.000 0.714 306 K HN 0.130 nan 8.250 nan 0.000 0.440 307 A N 1.660 124.386 122.820 -0.156 0.000 1.877 307 A HA -0.128 4.192 4.320 0.000 0.000 0.216 307 A C 2.405 179.918 177.584 -0.117 0.000 1.186 307 A CA 1.892 53.869 52.037 -0.100 0.000 0.620 307 A CB -0.720 18.253 19.000 -0.044 0.000 0.822 307 A HN 0.336 nan 8.150 nan 0.000 0.443 308 A N -0.128 122.476 122.820 -0.360 0.000 1.902 308 A HA 0.129 4.449 4.320 0.000 0.000 0.217 308 A C 2.520 180.060 177.584 -0.073 0.000 1.181 308 A CA 2.247 54.148 52.037 -0.227 0.000 0.623 308 A CB -1.061 17.699 19.000 -0.400 0.000 0.818 308 A HN 1.080 nan 8.150 nan 0.000 0.443 309 A N -0.338 122.408 122.820 -0.123 0.000 1.902 309 A HA -0.162 4.158 4.320 0.000 0.000 0.217 309 A C 2.074 179.639 177.584 -0.032 0.000 1.181 309 A CA 2.342 54.331 52.037 -0.080 0.000 0.623 309 A CB -0.452 18.489 19.000 -0.097 0.000 0.818 309 A HN 0.442 nan 8.150 nan 0.000 0.443 310 K N 0.119 120.502 120.400 -0.029 0.000 2.074 310 K HA -0.066 4.254 4.320 0.000 0.000 0.209 310 K C 1.789 178.400 176.600 0.018 0.000 1.048 310 K CA 1.698 57.981 56.287 -0.005 0.000 0.926 310 K CB -0.474 32.023 32.500 -0.004 0.000 0.713 310 K HN 0.376 nan 8.250 nan 0.000 0.444 311 A N -0.918 121.928 122.820 0.044 0.000 2.208 311 A HA 0.243 4.563 4.320 0.000 0.000 0.209 311 A C 1.373 179.000 177.584 0.072 0.000 1.161 311 A CA 0.881 52.961 52.037 0.072 0.000 0.782 311 A CB -0.547 18.533 19.000 0.134 0.000 0.816 311 A HN 0.515 nan 8.150 nan 0.000 0.477 312 G N -0.114 108.716 108.800 0.051 0.000 2.147 312 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 312 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 312 G C -0.096 174.848 174.900 0.074 0.000 1.005 312 G CA 0.416 45.544 45.100 0.047 0.000 0.713 312 G HN 0.657 nan 8.290 nan 0.000 0.515 313 D N 0.349 120.812 120.400 0.105 0.000 2.441 313 D HA 0.651 5.291 4.640 0.000 0.000 0.221 313 D C 1.468 177.834 176.300 0.109 0.000 1.156 313 D CA 0.395 54.491 54.000 0.160 0.000 0.896 313 D CB 0.452 41.426 40.800 0.290 0.000 1.028 313 D HN 0.397 nan 8.370 nan 0.000 0.509 314 A N 3.982 126.855 122.820 0.088 0.000 2.125 314 A HA -0.166 4.154 4.320 0.000 0.000 0.219 314 A C 1.839 179.467 177.584 0.072 0.000 1.156 314 A CA 0.945 52.977 52.037 -0.009 0.000 0.671 314 A CB -0.210 18.751 19.000 -0.064 0.000 0.794 314 A HN 0.554 nan 8.150 nan 0.000 0.459 315 Q N -0.838 119.097 119.800 0.225 0.000 2.436 315 Q HA -0.038 4.302 4.340 0.000 0.000 0.209 315 Q C 1.519 177.707 176.000 0.313 0.000 0.965 315 Q CA 1.172 57.146 55.803 0.285 0.000 0.910 315 Q CB -0.230 28.660 28.738 0.254 0.000 0.980 315 Q HN 0.640 nan 8.270 nan 0.000 0.491 316 G N -0.807 108.145 108.800 0.254 0.000 3.519 316 G HA2 0.324 4.284 3.960 0.000 0.000 0.269 316 G HA3 0.324 4.284 3.960 0.000 0.000 0.269 316 G C 0.260 175.107 174.900 -0.089 0.000 1.028 316 G CA -0.254 45.000 45.100 0.258 0.000 0.809 316 G HN 0.072 nan 8.290 nan 0.000 0.521 317 M N 0.753 120.232 119.600 -0.201 0.000 2.598 317 M HA 0.577 5.057 4.480 0.000 0.000 0.317 317 M C 0.080 175.764 176.300 -1.027 0.000 1.201 317 M CA -0.758 54.226 55.300 -0.528 0.000 0.971 317 M CB 2.347 34.670 32.600 -0.462 0.000 1.657 317 M HN -0.021 nan 8.290 nan 0.000 0.470 318 A N 2.966 124.881 122.820 -1.508 0.000 2.807 318 A HA 0.419 4.739 4.320 0.000 0.000 0.307 318 A C -0.015 176.487 177.584 -1.803 0.000 1.532 318 A CA -0.425 50.188 52.037 -2.373 0.000 1.215 318 A CB -0.908 16.643 19.000 -2.415 0.000 1.127 318 A HN 0.851 nan 8.150 nan 0.000 0.543 319 L N 2.607 123.066 121.223 -1.273 0.000 2.511 319 L HA 0.058 4.398 4.340 0.000 0.000 0.239 319 L C -0.191 176.392 176.870 -0.478 0.000 1.400 319 L CA -0.378 53.817 54.840 -1.076 0.000 1.226 319 L CB -0.734 40.871 42.059 -0.757 0.000 1.475 319 L HN 0.727 nan 8.230 nan 0.000 0.428 320 W N 2.070 123.241 121.300 -0.214 0.000 2.385 320 W HA 0.246 4.906 4.660 0.000 0.000 0.336 320 W C 0.608 177.189 176.519 0.104 0.000 1.351 320 W CA -0.470 56.877 57.345 0.003 0.000 1.295 320 W CB 0.217 29.727 29.460 0.084 0.000 1.239 320 W HN 0.448 nan 8.180 nan 0.000 0.565 321 A N 2.881 125.877 122.820 0.293 0.000 2.582 321 A HA 0.629 4.950 4.320 0.000 0.000 0.297 321 A C -0.235 177.439 177.584 0.150 0.000 1.059 321 A CA -0.395 51.751 52.037 0.182 0.000 0.705 321 A CB 0.248 19.290 19.000 0.068 0.000 1.279 321 A HN 0.776 nan 8.150 nan 0.000 0.404 322 G N -0.471 108.421 108.800 0.153 0.000 2.580 322 G HA2 0.448 4.408 3.960 0.000 0.000 0.278 322 G HA3 0.448 4.408 3.960 0.000 0.000 0.278 322 G C 0.379 175.405 174.900 0.209 0.000 1.212 322 G CA -0.273 44.909 45.100 0.137 0.000 0.939 322 G HN 0.817 nan 8.290 nan 0.000 0.513 323 Q N -0.331 119.566 119.800 0.163 0.000 2.439 323 Q HA -0.028 4.312 4.340 0.000 0.000 0.211 323 Q C 2.020 178.088 176.000 0.113 0.000 0.978 323 Q CA 0.856 56.767 55.803 0.181 0.000 0.897 323 Q CB 0.147 28.947 28.738 0.102 0.000 0.956 323 Q HN 0.562 nan 8.270 nan 0.000 0.483 324 G N 0.285 109.132 108.800 0.078 0.000 3.371 324 G HA2 -0.077 3.883 3.960 0.000 0.000 0.248 324 G HA3 -0.077 3.883 3.960 0.000 0.000 0.248 324 G C 0.905 175.781 174.900 -0.039 0.000 1.161 324 G CA -0.184 44.909 45.100 -0.013 0.000 0.796 324 G HN 0.483 nan 8.290 nan 0.000 0.539 325 H N 0.886 119.979 119.070 0.038 0.000 2.353 325 H HA -0.114 4.442 4.556 0.000 0.000 0.298 325 H C 2.082 177.430 175.328 0.034 0.000 1.103 325 H CA 1.171 57.243 56.048 0.040 0.000 1.293 325 H CB -0.224 29.576 29.762 0.063 0.000 1.372 325 H HN 0.330 nan 8.280 nan 0.000 0.501 326 R N 0.254 120.426 120.500 -0.547 0.000 2.249 326 R HA 0.006 4.346 4.340 0.000 0.000 0.230 326 R C 1.954 178.193 176.300 -0.102 0.000 1.121 326 R CA 1.386 57.334 56.100 -0.254 0.000 0.997 326 R CB -0.085 30.031 30.300 -0.307 0.000 0.867 326 R HN 0.412 nan 8.270 nan 0.000 0.465 327 M N 0.025 119.568 119.600 -0.094 0.000 2.431 327 M HA 0.202 4.682 4.480 0.000 0.000 0.237 327 M C 0.276 176.553 176.300 -0.039 0.000 1.130 327 M CA -0.383 54.884 55.300 -0.055 0.000 1.002 327 M CB 0.669 33.235 32.600 -0.056 0.000 1.524 327 M HN -0.011 nan 8.290 nan 0.000 0.482 328 A N 1.859 124.668 122.820 -0.019 0.000 2.498 328 A HA 0.327 4.647 4.320 0.000 0.000 0.239 328 A C 0.041 177.610 177.584 -0.025 0.000 1.068 328 A CA 0.247 52.273 52.037 -0.018 0.000 0.766 328 A CB 0.247 19.258 19.000 0.018 0.000 1.003 328 A HN 0.503 nan 8.150 nan 0.000 0.497 329 R N 1.540 122.012 120.500 -0.046 0.000 2.534 329 R HA 0.338 4.678 4.340 0.000 0.000 0.301 329 R C -1.089 175.191 176.300 -0.034 0.000 0.961 329 R CA -0.394 55.683 56.100 -0.039 0.000 0.871 329 R CB 1.959 32.227 30.300 -0.052 0.000 1.170 329 R HN 0.816 nan 8.270 nan 0.000 0.446 330 E N 4.684 124.875 120.200 -0.016 0.000 2.014 330 E HA 0.258 4.608 4.350 0.000 0.000 0.275 330 E C -0.718 175.879 176.600 -0.004 0.000 0.997 330 E CA -0.398 55.997 56.400 -0.007 0.000 0.804 330 E CB 0.512 30.213 29.700 0.002 0.000 1.090 330 E HN 0.217 nan 8.360 nan 0.000 0.401 331 L N 0.237 121.458 121.223 -0.002 0.000 3.041 331 L HA 0.577 4.917 4.340 0.000 0.000 0.278 331 L C -3.081 173.800 176.870 0.018 0.000 1.051 331 L CA -2.972 51.871 54.840 0.005 0.000 0.957 331 L CB -0.253 41.806 42.059 -0.001 0.000 1.538 331 L HN 0.046 nan 8.230 nan 0.000 0.393 332 P HA 0.254 nan 4.420 nan 0.000 0.268 332 P C 0.340 177.681 177.300 0.068 0.000 1.205 332 P CA 0.517 63.641 63.100 0.040 0.000 0.771 332 P CB 0.843 32.561 31.700 0.031 0.000 0.858 333 A N 3.965 126.851 122.820 0.110 0.000 1.940 333 A HA -0.143 4.177 4.320 0.000 0.000 0.219 333 A C 2.320 180.024 177.584 0.201 0.000 1.176 333 A CA 2.266 54.437 52.037 0.222 0.000 0.631 333 A CB -1.789 17.357 19.000 0.244 0.000 0.814 333 A HN 0.642 nan 8.150 nan 0.000 0.446 334 G N -0.678 108.189 108.800 0.112 0.000 2.422 334 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 334 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 334 G C 1.618 176.564 174.900 0.078 0.000 1.146 334 G CA 0.794 45.946 45.100 0.087 0.000 0.769 334 G HN 0.424 nan 8.290 nan 0.000 0.547 335 R N -0.197 120.338 120.500 0.059 0.000 2.115 335 R HA 0.097 4.437 4.340 0.000 0.000 0.226 335 R C 2.367 178.686 176.300 0.032 0.000 1.100 335 R CA 0.434 56.557 56.100 0.038 0.000 0.980 335 R CB -1.267 29.047 30.300 0.024 0.000 0.875 335 R HN 0.451 nan 8.270 nan 0.000 0.445 336 L N 0.680 121.924 121.223 0.034 0.000 2.093 336 L HA -0.073 4.267 4.340 0.000 0.000 0.208 336 L C 1.993 178.868 176.870 0.007 0.000 1.085 336 L CA 1.365 56.191 54.840 -0.024 0.000 0.755 336 L CB -0.336 41.651 42.059 -0.120 0.000 0.904 336 L HN -0.146 nan 8.230 nan 0.000 0.435 337 V N -0.142 119.837 119.914 0.109 0.000 2.343 337 V HA -0.266 3.854 4.120 0.000 0.000 0.247 337 V C 2.488 178.630 176.094 0.081 0.000 1.051 337 V CA 1.999 64.385 62.300 0.143 0.000 1.036 337 V CB -0.640 31.294 31.823 0.184 0.000 0.654 337 V HN 0.509 nan 8.190 nan 0.000 0.451 338 E N -0.127 120.109 120.200 0.061 0.000 2.077 338 E HA -0.174 4.176 4.350 0.000 0.000 0.193 338 E C 2.255 178.872 176.600 0.028 0.000 0.989 338 E CA 1.507 57.933 56.400 0.043 0.000 0.800 338 E CB -0.230 29.490 29.700 0.035 0.000 0.746 338 E HN 0.456 nan 8.360 nan 0.000 0.452 339 V N 1.551 121.474 119.914 0.015 0.000 2.295 339 V HA -0.249 3.871 4.120 0.000 0.000 0.246 339 V C 2.327 178.422 176.094 0.001 0.000 1.049 339 V CA 1.452 63.753 62.300 0.002 0.000 1.024 339 V CB -0.456 31.359 31.823 -0.014 0.000 0.648 339 V HN 0.255 nan 8.190 nan 0.000 0.447 340 L N 0.169 121.392 121.223 -0.000 0.000 2.046 340 L HA -0.177 4.163 4.340 0.000 0.000 0.208 340 L C 2.739 179.626 176.870 0.027 0.000 1.077 340 L CA 1.607 56.450 54.840 0.005 0.000 0.747 340 L CB -0.832 41.231 42.059 0.007 0.000 0.896 340 L HN 0.368 nan 8.230 nan 0.000 0.432 341 A N 0.006 122.850 122.820 0.040 0.000 1.902 341 A HA -0.162 4.158 4.320 0.000 0.000 0.217 341 A C 2.526 180.128 177.584 0.030 0.000 1.181 341 A CA 1.754 53.818 52.037 0.044 0.000 0.623 341 A CB -0.651 18.380 19.000 0.051 0.000 0.818 341 A HN 0.407 nan 8.150 nan 0.000 0.443 342 A N -0.280 122.553 122.820 0.022 0.000 1.898 342 A HA -0.129 4.191 4.320 0.000 0.000 0.216 342 A C 1.911 179.503 177.584 0.012 0.000 1.181 342 A CA 1.559 53.606 52.037 0.016 0.000 0.620 342 A CB -0.467 18.540 19.000 0.012 0.000 0.819 342 A HN 0.625 nan 8.150 nan 0.000 0.442 343 E N -0.691 119.515 120.200 0.010 0.000 2.106 343 E HA -0.159 4.191 4.350 0.000 0.000 0.192 343 E C 1.933 178.539 176.600 0.010 0.000 0.984 343 E CA 1.083 57.487 56.400 0.006 0.000 0.806 343 E CB -0.237 29.463 29.700 0.000 0.000 0.750 343 E HN 0.515 nan 8.360 nan 0.000 0.458 344 L N 1.153 122.386 121.223 0.017 0.000 1.994 344 L HA -0.146 4.194 4.340 0.000 0.000 0.208 344 L C 2.226 179.107 176.870 0.017 0.000 1.071 344 L CA 2.204 57.056 54.840 0.021 0.000 0.745 344 L CB -0.747 41.331 42.059 0.031 0.000 0.892 344 L HN 0.035 nan 8.230 nan 0.000 0.431 345 A N -0.716 122.115 122.820 0.018 0.000 1.902 345 A HA -0.286 4.034 4.320 0.000 0.000 0.217 345 A C 2.339 179.929 177.584 0.011 0.000 1.181 345 A CA 1.844 53.889 52.037 0.014 0.000 0.623 345 A CB -0.861 18.147 19.000 0.015 0.000 0.818 345 A HN 0.676 nan 8.150 nan 0.000 0.443 346 E N -0.063 120.143 120.200 0.010 0.000 2.085 346 E HA -0.151 4.199 4.350 0.000 0.000 0.194 346 E C 2.071 178.675 176.600 0.007 0.000 0.994 346 E CA 1.180 57.585 56.400 0.007 0.000 0.801 346 E CB -0.276 29.428 29.700 0.006 0.000 0.743 346 E HN 0.528 nan 8.360 nan 0.000 0.453 347 A N 1.137 123.962 122.820 0.007 0.000 1.930 347 A HA -0.126 4.194 4.320 0.000 0.000 0.217 347 A C 2.177 179.766 177.584 0.007 0.000 1.175 347 A CA 1.236 53.277 52.037 0.007 0.000 0.627 347 A CB -0.400 18.605 19.000 0.008 0.000 0.815 347 A HN 0.178 nan 8.150 nan 0.000 0.443 348 R N -0.818 119.688 120.500 0.009 0.000 2.080 348 R HA -0.113 4.227 4.340 0.000 0.000 0.236 348 R C 2.343 178.646 176.300 0.006 0.000 1.137 348 R CA 2.023 58.128 56.100 0.008 0.000 0.943 348 R CB -0.899 29.406 30.300 0.009 0.000 0.846 348 R HN 0.523 nan 8.270 nan 0.000 0.431 349 T N 0.904 115.462 114.554 0.006 0.000 2.665 349 T HA -0.213 4.137 4.350 0.000 0.000 0.268 349 T C 1.918 176.620 174.700 0.004 0.000 1.035 349 T CA 1.567 63.670 62.100 0.005 0.000 1.151 349 T CB -0.360 68.511 68.868 0.005 0.000 0.862 349 T HN 0.428 nan 8.240 nan 0.000 0.438 350 A N 1.173 123.996 122.820 0.004 0.000 1.908 350 A HA 0.002 4.322 4.320 0.000 0.000 0.218 350 A C 2.178 179.764 177.584 0.003 0.000 1.181 350 A CA 1.206 53.245 52.037 0.004 0.000 0.627 350 A CB -0.947 18.056 19.000 0.003 0.000 0.818 350 A HN 0.502 nan 8.150 nan 0.000 0.445 351 L N 0.137 121.362 121.223 0.004 0.000 2.633 351 L HA -0.045 4.295 4.340 0.000 0.000 0.235 351 L C 0.678 177.550 176.870 0.003 0.000 1.163 351 L CA 0.674 55.517 54.840 0.004 0.000 0.859 351 L CB -0.432 41.630 42.059 0.005 0.000 0.973 351 L HN 0.690 nan 8.230 nan 0.000 0.451 352 S N 0.000 115.702 115.700 0.003 0.000 2.498 352 S HA 0.000 4.470 4.470 0.000 0.000 0.327 352 S CA 0.000 58.202 58.200 0.003 0.000 1.107 352 S CB 0.000 63.202 63.200 0.003 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517