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 1h5s_1_C DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 3 M N 3.533 123.117 119.600 -0.027 0.000 2.255 3 M HA -0.007 4.473 4.480 -0.000 0.000 0.356 3 M C 0.124 176.413 176.300 -0.019 0.000 1.338 3 M CA 0.384 55.666 55.300 -0.029 0.000 0.962 3 M CB 0.311 32.891 32.600 -0.033 0.000 1.877 3 M HN 0.079 nan 8.290 nan 0.000 0.463 4 R N 3.347 123.850 120.500 0.005 0.000 2.738 4 R HA 0.315 4.655 4.340 -0.000 0.000 0.268 4 R C -0.443 175.879 176.300 0.037 0.000 1.062 4 R CA 0.161 56.278 56.100 0.029 0.000 1.158 4 R CB 0.407 30.750 30.300 0.072 0.000 1.046 4 R HN 0.576 nan 8.270 nan 0.000 0.493 5 K N -0.086 120.339 120.400 0.041 0.000 2.316 5 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 5 K C -0.194 176.506 176.600 0.166 0.000 0.934 5 K CA -0.663 55.660 56.287 0.061 0.000 0.802 5 K CB 2.434 34.814 32.500 -0.199 0.000 1.171 5 K HN 0.750 nan 8.250 nan 0.000 0.426 6 G N 1.912 110.874 108.800 0.271 0.000 2.660 6 G HA2 0.698 4.658 3.960 -0.000 0.000 0.294 6 G HA3 0.698 4.658 3.960 -0.000 0.000 0.294 6 G C -1.209 173.803 174.900 0.187 0.000 1.369 6 G CA -0.639 44.575 45.100 0.189 0.000 0.912 6 G HN 0.451 nan 8.290 nan 0.000 0.479 7 I N 0.619 121.230 120.570 0.068 0.000 2.545 7 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 7 I C -0.618 175.440 176.117 -0.098 0.000 1.040 7 I CA -0.771 60.490 61.300 -0.065 0.000 1.068 7 I CB 2.426 40.363 38.000 -0.104 0.000 1.251 7 I HN 0.187 nan 8.210 nan 0.000 0.424 8 I N 6.571 127.052 120.570 -0.149 0.000 2.354 8 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 8 I C -0.688 175.324 176.117 -0.176 0.000 1.007 8 I CA -0.730 60.487 61.300 -0.139 0.000 1.167 8 I CB 1.645 39.561 38.000 -0.140 0.000 1.320 8 I HN 0.298 nan 8.210 nan 0.000 0.458 9 L N 7.402 128.539 121.223 -0.144 0.000 2.312 9 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 9 L C 0.477 177.266 176.870 -0.136 0.000 1.091 9 L CA 0.282 55.035 54.840 -0.145 0.000 0.846 9 L CB 0.703 42.687 42.059 -0.125 0.000 1.219 9 L HN 0.694 nan 8.230 nan 0.000 0.439 10 A N 3.888 126.593 122.820 -0.191 0.000 3.105 10 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 10 A C 0.512 178.015 177.584 -0.136 0.000 0.977 10 A CA 0.171 52.070 52.037 -0.231 0.000 1.020 10 A CB -0.151 18.524 19.000 -0.541 0.000 1.098 10 A HN 0.780 nan 8.150 nan 0.000 0.497 11 G N -0.183 108.589 108.800 -0.046 0.000 2.887 11 G HA2 0.636 4.596 3.960 -0.000 0.000 0.210 11 G HA3 0.636 4.596 3.960 -0.000 0.000 0.210 11 G C 0.836 175.756 174.900 0.033 0.000 1.964 11 G CA 0.201 45.316 45.100 0.026 0.000 0.738 11 G HN 1.888 nan 8.290 nan 0.000 0.790 12 G N -1.115 107.696 108.800 0.019 0.000 2.860 12 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.553 12 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.553 12 G C 0.777 175.696 174.900 0.031 0.000 1.439 12 G CA 0.414 45.522 45.100 0.014 0.000 0.879 12 G HN 1.068 nan 8.290 nan 0.000 0.545 13 S N -0.350 115.357 115.700 0.012 0.000 2.456 13 S HA 0.370 4.840 4.470 -0.000 0.000 0.224 13 S C 2.206 176.812 174.600 0.009 0.000 1.035 13 S CA 1.712 59.932 58.200 0.033 0.000 0.940 13 S CB -0.196 63.018 63.200 0.023 0.000 0.799 13 S HN 2.634 nan 8.310 nan 0.000 0.508 14 G N 0.904 109.656 108.800 -0.080 0.000 2.143 14 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.249 14 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.249 14 G C 0.763 175.435 174.900 -0.380 0.000 0.981 14 G CA 0.813 45.846 45.100 -0.112 0.000 0.665 14 G HN 0.420 nan 8.290 nan 0.000 0.528 15 T N 1.012 115.194 114.554 -0.621 0.000 2.653 15 T HA -0.283 4.066 4.350 -0.000 0.000 0.267 15 T C 2.489 176.807 174.700 -0.637 0.000 1.037 15 T CA 2.296 63.764 62.100 -1.054 0.000 1.159 15 T CB -0.195 68.361 68.868 -0.520 0.000 0.859 15 T HN 0.624 nan 8.240 nan 0.000 0.449 16 R N 1.256 121.553 120.500 -0.338 0.000 2.193 16 R HA 0.126 4.466 4.340 -0.000 0.000 0.229 16 R C 1.826 178.008 176.300 -0.196 0.000 1.110 16 R CA 0.745 56.716 56.100 -0.214 0.000 0.988 16 R CB -0.849 29.344 30.300 -0.178 0.000 0.871 16 R HN 0.402 nan 8.270 nan 0.000 0.458 17 L N -0.376 120.732 121.223 -0.192 0.000 2.667 17 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 17 L C 0.032 177.045 176.870 0.238 0.000 1.138 17 L CA -0.498 54.256 54.840 -0.143 0.000 0.921 17 L CB -0.185 41.779 42.059 -0.158 0.000 1.180 17 L HN 0.110 nan 8.230 nan 0.000 0.487 18 Y N 2.132 122.488 120.300 0.094 0.000 2.578 18 Y HA 0.002 4.552 4.550 -0.000 0.000 0.339 18 Y C -0.871 175.111 175.900 0.137 0.000 1.231 18 Y CA -1.560 56.599 58.100 0.098 0.000 1.461 18 Y CB 0.421 38.913 38.460 0.054 0.000 1.323 18 Y HN 0.027 nan 8.280 nan 0.000 0.590 19 P HA 0.009 nan 4.420 nan 0.000 0.261 19 P C 1.073 178.445 177.300 0.120 0.000 1.268 19 P CA 0.311 63.481 63.100 0.117 0.000 0.833 19 P CB 0.229 31.934 31.700 0.008 0.000 1.231 20 V N 1.441 121.470 119.914 0.192 0.000 2.282 20 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 20 V C 2.391 178.575 176.094 0.150 0.000 1.057 20 V CA 2.894 65.290 62.300 0.161 0.000 1.032 20 V CB -1.856 30.117 31.823 0.249 0.000 0.645 20 V HN 0.314 nan 8.190 nan 0.000 0.447 21 T N -3.041 111.648 114.554 0.224 0.000 3.160 21 T HA 0.006 4.356 4.350 -0.000 0.000 0.257 21 T C 1.660 176.483 174.700 0.205 0.000 1.147 21 T CA 0.388 62.617 62.100 0.215 0.000 1.064 21 T CB -0.101 68.905 68.868 0.229 0.000 0.949 21 T HN 0.152 nan 8.240 nan 0.000 0.526 22 M N 1.544 121.202 119.600 0.096 0.000 2.175 22 M HA 0.189 4.669 4.480 -0.000 0.000 0.264 22 M C 2.658 178.942 176.300 -0.027 0.000 1.063 22 M CA 1.284 56.524 55.300 -0.101 0.000 1.119 22 M CB -1.338 31.118 32.600 -0.241 0.000 1.377 22 M HN 0.500 nan 8.290 nan 0.000 0.415 23 A N -0.650 122.173 122.820 0.003 0.000 1.874 23 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 23 A C 1.185 178.774 177.584 0.009 0.000 1.189 23 A CA 1.109 53.146 52.037 -0.000 0.000 0.615 23 A CB -0.151 18.850 19.000 0.001 0.000 0.830 23 A HN 0.310 nan 8.150 nan 0.000 0.443 24 V N -0.689 119.244 119.914 0.032 0.000 2.925 24 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 24 V C -0.086 176.042 176.094 0.057 0.000 1.104 24 V CA -0.203 62.111 62.300 0.023 0.000 0.954 24 V CB 1.813 33.640 31.823 0.007 0.000 1.022 24 V HN 0.467 nan 8.190 nan 0.000 0.427 25 S N 4.008 119.738 115.700 0.050 0.000 2.537 25 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 25 S C 1.235 175.918 174.600 0.139 0.000 1.299 25 S CA 0.831 59.104 58.200 0.122 0.000 1.067 25 S CB 0.482 63.790 63.200 0.179 0.000 0.864 25 S HN 1.021 nan 8.310 nan 0.000 0.494 26 K N 3.123 123.606 120.400 0.138 0.000 2.089 26 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 26 K C 1.410 178.100 176.600 0.150 0.000 1.048 26 K CA 2.065 58.420 56.287 0.113 0.000 0.926 26 K CB -0.171 32.374 32.500 0.075 0.000 0.714 26 K HN 0.723 nan 8.250 nan 0.000 0.448 27 Q N 0.067 120.011 119.800 0.239 0.000 2.444 27 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 27 Q C 1.021 177.272 176.000 0.418 0.000 0.948 27 Q CA 0.406 56.391 55.803 0.303 0.000 0.946 27 Q CB 0.337 29.205 28.738 0.217 0.000 1.027 27 Q HN 0.324 nan 8.270 nan 0.000 0.513 28 L N -0.544 120.839 121.223 0.267 0.000 2.693 28 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 28 L C -0.089 176.820 176.870 0.066 0.000 1.127 28 L CA -0.221 54.682 54.840 0.106 0.000 0.914 28 L CB 0.337 42.341 42.059 -0.092 0.000 1.193 28 L HN 0.174 nan 8.230 nan 0.000 0.502 29 L N 2.404 123.680 121.223 0.088 0.000 2.485 29 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 29 L C -1.871 175.040 176.870 0.069 0.000 1.207 29 L CA -1.535 53.345 54.840 0.066 0.000 0.855 29 L CB -0.099 42.003 42.059 0.071 0.000 1.114 29 L HN -0.140 nan 8.230 nan 0.000 0.485 30 P HA 0.108 nan 4.420 nan 0.000 0.276 30 P C -0.733 176.626 177.300 0.098 0.000 1.235 30 P CA -0.057 63.078 63.100 0.059 0.000 0.772 30 P CB 0.913 32.631 31.700 0.029 0.000 0.871 31 I N 5.881 126.549 120.570 0.163 0.000 2.442 31 I HA 0.087 4.257 4.170 -0.000 0.000 0.279 31 I C 0.945 177.244 176.117 0.303 0.000 1.081 31 I CA -0.305 61.089 61.300 0.156 0.000 1.197 31 I CB -0.843 37.146 38.000 -0.018 0.000 1.394 31 I HN 0.516 nan 8.210 nan 0.000 0.488 32 Y N 5.347 125.697 120.300 0.083 0.000 2.820 32 Y HA -0.442 4.108 4.550 -0.000 0.000 0.471 32 Y C 1.037 176.980 175.900 0.071 0.000 1.152 32 Y CA 2.209 60.355 58.100 0.077 0.000 2.705 32 Y CB -0.887 37.627 38.460 0.090 0.000 1.167 32 Y HN 0.663 nan 8.280 nan 0.000 0.617 33 D N 1.886 122.113 120.400 -0.288 0.000 2.431 33 D HA 0.218 4.858 4.640 -0.000 0.000 0.213 33 D C -0.002 176.227 176.300 -0.117 0.000 1.130 33 D CA 0.600 54.373 54.000 -0.377 0.000 0.834 33 D CB 0.000 40.436 40.800 -0.607 0.000 0.985 33 D HN 0.691 nan 8.370 nan 0.000 0.504 34 K N -1.060 119.313 120.400 -0.045 0.000 2.533 34 K HA 0.583 4.903 4.320 -0.000 0.000 0.272 34 K C -3.389 173.122 176.600 -0.148 0.000 0.985 34 K CA -1.992 54.162 56.287 -0.223 0.000 0.876 34 K CB 1.330 33.642 32.500 -0.315 0.000 1.452 34 K HN -0.340 nan 8.250 nan 0.000 0.439 35 P HA -0.018 nan 4.420 nan 0.000 0.269 35 P C 0.598 177.993 177.300 0.159 0.000 1.215 35 P CA -0.317 62.735 63.100 -0.080 0.000 0.780 35 P CB 0.484 32.115 31.700 -0.115 0.000 0.898 36 M N 2.769 122.522 119.600 0.255 0.000 2.108 36 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 36 M C 1.719 178.266 176.300 0.412 0.000 1.066 36 M CA 1.903 57.416 55.300 0.354 0.000 1.107 36 M CB -0.473 32.247 32.600 0.199 0.000 1.356 36 M HN 0.303 nan 8.290 nan 0.000 0.406 37 I N -0.012 120.774 120.570 0.360 0.000 2.657 37 I HA -0.315 3.855 4.170 -0.000 0.000 0.261 37 I C 1.276 177.638 176.117 0.409 0.000 1.212 37 I CA 0.968 62.469 61.300 0.334 0.000 1.453 37 I CB -0.160 38.047 38.000 0.345 0.000 1.092 37 I HN 0.326 nan 8.210 nan 0.000 0.452 38 Y N -0.272 120.128 120.300 0.167 0.000 2.421 38 Y HA -0.209 4.341 4.550 -0.000 0.000 0.292 38 Y C 1.960 177.829 175.900 -0.051 0.000 1.136 38 Y CA 0.960 59.070 58.100 0.018 0.000 1.255 38 Y CB -0.965 37.411 38.460 -0.139 0.000 0.991 38 Y HN 0.273 nan 8.280 nan 0.000 0.552 39 Y N -0.537 119.905 120.300 0.236 0.000 2.269 39 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 39 Y C -0.311 175.639 175.900 0.084 0.000 1.120 39 Y CA 0.754 58.946 58.100 0.153 0.000 1.159 39 Y CB -1.785 36.753 38.460 0.129 0.000 1.024 39 Y HN 0.074 nan 8.280 nan 0.000 0.532 40 P HA -0.164 nan 4.420 nan 0.000 0.216 40 P C 1.914 179.252 177.300 0.064 0.000 1.153 40 P CA 1.263 64.403 63.100 0.067 0.000 0.844 40 P CB 0.072 31.793 31.700 0.035 0.000 0.787 41 L N -0.335 120.940 121.223 0.085 0.000 2.012 41 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 41 L C 2.193 179.104 176.870 0.068 0.000 1.073 41 L CA 2.030 56.913 54.840 0.071 0.000 0.748 41 L CB -0.971 41.136 42.059 0.080 0.000 0.891 41 L HN 0.000 nan 8.230 nan 0.000 0.431 42 S N -0.689 115.042 115.700 0.052 0.000 2.380 42 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 42 S C 1.774 176.425 174.600 0.085 0.000 1.043 42 S CA 2.129 60.357 58.200 0.046 0.000 1.038 42 S CB -0.363 62.874 63.200 0.061 0.000 0.872 42 S HN 0.561 nan 8.310 nan 0.000 0.456 43 T N 2.312 116.925 114.554 0.098 0.000 2.777 43 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 43 T C 1.734 176.503 174.700 0.116 0.000 1.040 43 T CA 0.828 62.995 62.100 0.111 0.000 1.141 43 T CB -0.294 68.626 68.868 0.086 0.000 0.868 43 T HN 0.255 nan 8.240 nan 0.000 0.444 44 L N 0.280 121.562 121.223 0.098 0.000 2.056 44 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 44 L C 2.651 179.619 176.870 0.164 0.000 1.078 44 L CA 1.291 56.200 54.840 0.116 0.000 0.749 44 L CB -0.549 41.560 42.059 0.082 0.000 0.901 44 L HN 0.321 nan 8.230 nan 0.000 0.433 45 M N -0.488 119.213 119.600 0.169 0.000 2.108 45 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 45 M C 2.175 178.597 176.300 0.204 0.000 1.066 45 M CA 1.803 57.252 55.300 0.248 0.000 1.107 45 M CB -0.398 32.338 32.600 0.228 0.000 1.356 45 M HN 0.207 nan 8.290 nan 0.000 0.406 46 L N -0.474 120.824 121.223 0.125 0.000 2.376 46 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 46 L C 2.488 179.424 176.870 0.109 0.000 1.133 46 L CA 0.433 55.322 54.840 0.081 0.000 0.816 46 L CB -0.571 41.525 42.059 0.061 0.000 0.933 46 L HN 0.255 nan 8.230 nan 0.000 0.449 47 A N -0.520 122.396 122.820 0.160 0.000 2.208 47 A HA 0.318 4.638 4.320 -0.000 0.000 0.209 47 A C 1.773 179.465 177.584 0.181 0.000 1.161 47 A CA 0.731 52.877 52.037 0.180 0.000 0.782 47 A CB -0.315 18.862 19.000 0.296 0.000 0.816 47 A HN 0.468 nan 8.150 nan 0.000 0.477 48 G N -1.040 107.891 108.800 0.218 0.000 2.141 48 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 48 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 48 G C 0.038 175.050 174.900 0.187 0.000 0.984 48 G CA 0.145 45.390 45.100 0.241 0.000 0.660 48 G HN 0.428 nan 8.290 nan 0.000 0.525 49 I N 0.095 120.779 120.570 0.190 0.000 2.342 49 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 49 I C 1.420 177.597 176.117 0.100 0.000 1.010 49 I CA -0.489 60.893 61.300 0.137 0.000 1.308 49 I CB 1.351 39.443 38.000 0.154 0.000 1.400 49 I HN 0.089 nan 8.210 nan 0.000 0.488 50 R N 2.059 122.572 120.500 0.022 0.000 2.453 50 R HA 0.096 4.436 4.340 -0.000 0.000 0.233 50 R C -0.375 175.928 176.300 0.004 0.000 0.895 50 R CA -0.141 55.925 56.100 -0.056 0.000 1.028 50 R CB 0.504 30.643 30.300 -0.268 0.000 1.255 50 R HN 0.489 nan 8.270 nan 0.000 0.571 51 D N 1.169 121.607 120.400 0.063 0.000 2.454 51 D HA 0.302 4.942 4.640 -0.000 0.000 0.225 51 D C -0.960 175.505 176.300 0.276 0.000 1.081 51 D CA -0.205 53.879 54.000 0.140 0.000 0.864 51 D CB 0.443 41.318 40.800 0.127 0.000 1.040 51 D HN 0.003 nan 8.370 nan 0.000 0.517 52 I N 3.247 123.894 120.570 0.129 0.000 2.509 52 I HA 0.303 4.472 4.170 -0.000 0.000 0.293 52 I C -0.633 175.279 176.117 -0.343 0.000 1.020 52 I CA -1.276 60.024 61.300 0.001 0.000 1.088 52 I CB 2.109 40.092 38.000 -0.029 0.000 1.267 52 I HN 0.237 nan 8.210 nan 0.000 0.430 53 L N 7.899 128.728 121.223 -0.656 0.000 2.295 53 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 53 L C -0.928 175.629 176.870 -0.522 0.000 1.035 53 L CA 0.086 54.408 54.840 -0.864 0.000 0.806 53 L CB 0.926 42.151 42.059 -1.389 0.000 1.214 53 L HN 0.405 nan 8.230 nan 0.000 0.426 54 I N 6.526 126.776 120.570 -0.533 0.000 2.362 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 54 I C -0.552 175.427 176.117 -0.230 0.000 0.994 54 I CA -0.353 60.722 61.300 -0.376 0.000 1.158 54 I CB 1.414 39.175 38.000 -0.398 0.000 1.315 54 I HN 0.528 nan 8.210 nan 0.000 0.451 55 I N 5.511 125.963 120.570 -0.197 0.000 2.355 55 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 55 I C 0.119 176.177 176.117 -0.099 0.000 0.999 55 I CA 0.129 61.356 61.300 -0.122 0.000 1.163 55 I CB 1.769 39.685 38.000 -0.141 0.000 1.316 55 I HN 0.549 nan 8.210 nan 0.000 0.454 56 S N 3.244 118.938 115.700 -0.011 0.000 2.911 56 S HA 0.573 5.042 4.470 -0.000 0.000 0.319 56 S C -0.148 174.490 174.600 0.064 0.000 1.154 56 S CA -0.415 57.805 58.200 0.033 0.000 0.857 56 S CB 1.621 64.909 63.200 0.147 0.000 1.279 56 S HN 0.695 nan 8.310 nan 0.000 0.593 57 T N 0.594 115.206 114.554 0.097 0.000 2.766 57 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 57 T C -2.081 172.663 174.700 0.074 0.000 1.024 57 T CA -0.967 61.178 62.100 0.075 0.000 1.018 57 T CB 0.159 69.075 68.868 0.081 0.000 1.002 57 T HN 0.307 nan 8.240 nan 0.000 0.532 58 P HA -0.104 nan 4.420 nan 0.000 0.215 58 P C 1.726 179.047 177.300 0.034 0.000 1.157 58 P CA 1.202 64.324 63.100 0.036 0.000 0.868 58 P CB 0.034 31.749 31.700 0.025 0.000 0.788 59 Q N -0.578 119.245 119.800 0.038 0.000 2.123 59 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 59 Q C 1.496 177.514 176.000 0.030 0.000 0.966 59 Q CA 1.507 57.325 55.803 0.025 0.000 0.845 59 Q CB -0.375 28.375 28.738 0.021 0.000 0.907 59 Q HN 0.117 nan 8.270 nan 0.000 0.439 60 D N -0.773 119.672 120.400 0.074 0.000 2.240 60 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 60 D C 1.672 178.074 176.300 0.169 0.000 0.963 60 D CA 1.204 55.266 54.000 0.103 0.000 0.863 60 D CB -0.106 40.822 40.800 0.214 0.000 0.973 60 D HN 0.243 nan 8.370 nan 0.000 0.501 61 T N 1.942 116.614 114.554 0.198 0.000 2.653 61 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 61 T C -0.855 173.898 174.700 0.088 0.000 1.035 61 T CA 1.481 63.714 62.100 0.222 0.000 1.154 61 T CB -1.185 67.766 68.868 0.139 0.000 0.862 61 T HN 0.167 nan 8.240 nan 0.000 0.441 62 P HA -0.072 nan 4.420 nan 0.000 0.216 62 P C 1.539 178.773 177.300 -0.110 0.000 1.150 62 P CA 1.054 64.102 63.100 -0.087 0.000 0.837 62 P CB -0.014 31.647 31.700 -0.064 0.000 0.786 63 R N -1.304 119.129 120.500 -0.112 0.000 2.075 63 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 63 R C 2.272 178.427 176.300 -0.241 0.000 1.126 63 R CA 1.217 57.197 56.100 -0.200 0.000 0.963 63 R CB -1.808 28.332 30.300 -0.266 0.000 0.858 63 R HN 0.317 nan 8.270 nan 0.000 0.435 64 F N 1.911 121.868 119.950 0.012 0.000 2.293 64 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 64 F C 2.605 178.424 175.800 0.032 0.000 1.086 64 F CA 1.088 59.140 58.000 0.086 0.000 1.375 64 F CB -0.201 38.906 39.000 0.179 0.000 1.045 64 F HN 0.080 nan 8.300 nan 0.000 0.516 65 Q N -0.135 119.618 119.800 -0.078 0.000 2.119 65 Q HA -0.263 4.076 4.340 -0.000 0.000 0.201 65 Q C 2.220 178.109 176.000 -0.185 0.000 0.972 65 Q CA 1.654 57.215 55.803 -0.403 0.000 0.847 65 Q CB -0.248 28.117 28.738 -0.620 0.000 0.903 65 Q HN 0.559 nan 8.270 nan 0.000 0.433 66 Q N 0.300 120.025 119.800 -0.125 0.000 2.269 66 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 66 Q C 1.956 177.922 176.000 -0.057 0.000 0.946 66 Q CA 0.452 56.198 55.803 -0.095 0.000 0.877 66 Q CB 0.043 28.725 28.738 -0.093 0.000 0.963 66 Q HN 0.289 nan 8.270 nan 0.000 0.472 67 L N 0.252 121.462 121.223 -0.022 0.000 2.005 67 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 67 L C 1.748 178.649 176.870 0.052 0.000 1.072 67 L CA 1.775 56.639 54.840 0.040 0.000 0.744 67 L CB -0.170 41.946 42.059 0.096 0.000 0.895 67 L HN 0.360 nan 8.230 nan 0.000 0.433 68 L N -1.409 119.859 121.223 0.076 0.000 2.470 68 L HA 0.423 4.763 4.340 -0.000 0.000 0.219 68 L C 1.426 178.235 176.870 -0.103 0.000 1.071 68 L CA 0.244 55.077 54.840 -0.012 0.000 0.850 68 L CB -0.609 41.548 42.059 0.163 0.000 1.040 68 L HN 0.491 nan 8.230 nan 0.000 0.475 69 G N 1.811 110.600 108.800 -0.018 0.000 2.562 69 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 69 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 69 G C 0.165 175.102 174.900 0.062 0.000 1.269 69 G CA 0.291 45.363 45.100 -0.047 0.000 0.919 69 G HN 0.455 nan 8.290 nan 0.000 0.574 70 D N 0.640 121.046 120.400 0.011 0.000 2.340 70 D HA 0.381 5.021 4.640 -0.000 0.000 0.220 70 D C 1.886 178.190 176.300 0.006 0.000 1.039 70 D CA 1.394 55.429 54.000 0.058 0.000 0.866 70 D CB -0.293 40.531 40.800 0.039 0.000 0.913 70 D HN 2.235 nan 8.370 nan 0.000 0.523 71 G N 0.409 109.163 108.800 -0.076 0.000 2.267 71 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.257 71 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.257 71 G C 1.394 176.273 174.900 -0.035 0.000 0.998 71 G CA 1.124 46.176 45.100 -0.080 0.000 0.620 71 G HN 0.723 nan 8.290 nan 0.000 0.529 72 S N 0.995 116.677 115.700 -0.030 0.000 2.400 72 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 72 S C 2.210 176.825 174.600 0.025 0.000 1.025 72 S CA 2.014 60.219 58.200 0.009 0.000 0.993 72 S CB -0.460 62.741 63.200 0.002 0.000 0.808 72 S HN 1.089 nan 8.310 nan 0.000 0.478 73 Q N 0.004 119.769 119.800 -0.059 0.000 2.234 73 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 73 Q C 0.940 177.046 176.000 0.177 0.000 0.980 73 Q CA 1.271 57.050 55.803 -0.040 0.000 0.869 73 Q CB -0.513 28.084 28.738 -0.234 0.000 0.912 73 Q HN 0.828 nan 8.270 nan 0.000 0.436 74 W N -0.112 121.240 121.300 0.087 0.000 3.008 74 W HA 0.495 5.155 4.660 -0.000 0.000 0.355 74 W C 0.724 177.344 176.519 0.168 0.000 1.095 74 W CA 0.013 57.432 57.345 0.124 0.000 1.738 74 W CB 0.188 29.710 29.460 0.104 0.000 1.091 74 W HN 0.407 nan 8.180 nan 0.000 0.574 75 G N 1.100 110.072 108.800 0.287 0.000 2.132 75 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.228 75 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.228 75 G C -0.172 174.761 174.900 0.055 0.000 1.000 75 G CA -0.093 45.111 45.100 0.172 0.000 0.693 75 G HN 0.134 nan 8.290 nan 0.000 0.515 76 L N -0.873 120.411 121.223 0.102 0.000 2.298 76 L HA 0.694 5.034 4.340 -0.000 0.000 0.268 76 L C 0.207 177.091 176.870 0.024 0.000 1.010 76 L CA -1.336 53.531 54.840 0.044 0.000 0.812 76 L CB 1.713 43.851 42.059 0.131 0.000 1.331 76 L HN 0.125 nan 8.230 nan 0.000 0.450 77 N N 0.770 119.479 118.700 0.016 0.000 2.483 77 N HA 0.507 5.247 4.740 -0.000 0.000 0.267 77 N C -1.613 173.899 175.510 0.004 0.000 0.998 77 N CA -0.325 52.739 53.050 0.022 0.000 0.918 77 N CB 0.823 39.333 38.487 0.037 0.000 1.215 77 N HN 0.429 nan 8.380 nan 0.000 0.500 78 L N 2.848 124.056 121.223 -0.025 0.000 2.325 78 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 78 L C 0.108 176.866 176.870 -0.187 0.000 1.023 78 L CA -0.819 53.930 54.840 -0.152 0.000 0.811 78 L CB 1.636 43.612 42.059 -0.139 0.000 1.249 78 L HN 0.567 nan 8.230 nan 0.000 0.431 79 Q N 1.704 121.250 119.800 -0.423 0.000 2.683 79 Q HA 0.580 4.919 4.340 -0.000 0.000 0.302 79 Q C -1.814 173.793 176.000 -0.656 0.000 1.042 79 Q CA -0.926 54.714 55.803 -0.271 0.000 0.773 79 Q CB 2.576 31.243 28.738 -0.118 0.000 1.508 79 Q HN 0.423 nan 8.270 nan 0.000 0.459 80 Y N -1.106 119.127 120.300 -0.113 0.000 2.588 80 Y HA 0.669 5.219 4.550 -0.000 0.000 0.343 80 Y C -0.396 175.450 175.900 -0.090 0.000 1.065 80 Y CA -0.837 57.204 58.100 -0.099 0.000 1.038 80 Y CB 2.658 41.093 38.460 -0.041 0.000 1.297 80 Y HN 0.490 nan 8.280 nan 0.000 0.467 81 K N 0.698 121.132 120.400 0.057 0.000 2.551 81 K HA 0.632 4.952 4.320 -0.000 0.000 0.269 81 K C -1.827 174.790 176.600 0.028 0.000 0.949 81 K CA -0.855 55.447 56.287 0.025 0.000 0.849 81 K CB 3.049 35.531 32.500 -0.031 0.000 1.411 81 K HN 0.412 nan 8.250 nan 0.000 0.432 82 V N 2.191 122.121 119.914 0.027 0.000 2.607 82 V HA 0.204 4.324 4.120 -0.000 0.000 0.289 82 V C 0.008 176.105 176.094 0.005 0.000 1.053 82 V CA -0.434 61.881 62.300 0.025 0.000 0.996 82 V CB 1.345 33.185 31.823 0.027 0.000 0.995 82 V HN 0.680 nan 8.190 nan 0.000 0.476 83 Q N 5.807 125.609 119.800 0.003 0.000 2.400 83 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 83 Q C -1.921 174.082 176.000 0.006 0.000 1.008 83 Q CA -1.719 54.081 55.803 -0.007 0.000 0.841 83 Q CB 1.831 30.556 28.738 -0.021 0.000 1.220 83 Q HN 0.477 nan 8.270 nan 0.000 0.474 84 P HA -0.097 nan 4.420 nan 0.000 0.217 84 P C -0.698 176.609 177.300 0.012 0.000 1.148 84 P CA 0.957 64.063 63.100 0.011 0.000 0.828 84 P CB 0.418 32.122 31.700 0.008 0.000 0.783 85 S N -2.003 113.701 115.700 0.007 0.000 2.541 85 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 85 S C -2.902 171.700 174.600 0.003 0.000 1.133 85 S CA -1.108 57.097 58.200 0.009 0.000 0.876 85 S CB 1.951 65.156 63.200 0.008 0.000 1.105 85 S HN -0.158 nan 8.310 nan 0.000 0.470 86 P HA 0.333 nan 4.420 nan 0.000 0.225 86 P C -0.701 176.596 177.300 -0.005 0.000 1.813 86 P CA -0.126 62.972 63.100 -0.002 0.000 1.013 86 P CB -0.338 31.362 31.700 0.001 0.000 1.961 87 D N 1.351 121.746 120.400 -0.008 0.000 2.370 87 D HA 0.316 4.956 4.640 -0.000 0.000 0.230 87 D C 1.118 177.412 176.300 -0.009 0.000 1.143 87 D CA 0.576 54.572 54.000 -0.006 0.000 0.834 87 D CB 0.094 40.891 40.800 -0.004 0.000 0.944 87 D HN 0.334 nan 8.370 nan 0.000 0.504 88 G N -0.192 108.600 108.800 -0.014 0.000 2.465 88 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.681 88 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.681 88 G C 0.561 175.441 174.900 -0.033 0.000 1.340 88 G CA -0.843 44.249 45.100 -0.014 0.000 0.884 88 G HN 0.113 nan 8.290 nan 0.000 0.650 89 L N 0.675 121.878 121.223 -0.032 0.000 2.131 89 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 89 L C 3.122 179.928 176.870 -0.107 0.000 1.092 89 L CA 2.054 56.851 54.840 -0.071 0.000 0.759 89 L CB -0.664 41.361 42.059 -0.057 0.000 0.903 89 L HN 0.870 nan 8.230 nan 0.000 0.435 90 A N -0.653 122.145 122.820 -0.036 0.000 2.168 90 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 90 A C 2.228 179.820 177.584 0.014 0.000 1.152 90 A CA 0.867 52.926 52.037 0.038 0.000 0.716 90 A CB -0.380 18.657 19.000 0.061 0.000 0.794 90 A HN 0.460 nan 8.150 nan 0.000 0.465 91 Q N -0.750 119.023 119.800 -0.046 0.000 2.369 91 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 91 Q C 2.068 178.005 176.000 -0.105 0.000 0.963 91 Q CA 0.685 56.462 55.803 -0.043 0.000 0.894 91 Q CB -0.245 28.470 28.738 -0.038 0.000 0.965 91 Q HN 0.688 nan 8.270 nan 0.000 0.475 92 A N -0.039 122.638 122.820 -0.238 0.000 1.978 92 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 92 A C 1.503 178.851 177.584 -0.392 0.000 1.170 92 A CA 1.190 53.001 52.037 -0.377 0.000 0.636 92 A CB -0.700 17.952 19.000 -0.580 0.000 0.810 92 A HN 0.470 nan 8.150 nan 0.000 0.448 93 F N -0.346 119.576 119.950 -0.047 0.000 2.367 93 F HA 0.052 4.578 4.527 -0.000 0.000 0.298 93 F C 2.081 177.872 175.800 -0.016 0.000 1.094 93 F CA 0.677 58.656 58.000 -0.035 0.000 1.409 93 F CB -0.195 38.751 39.000 -0.090 0.000 1.064 93 F HN 0.129 nan 8.300 nan 0.000 0.528 94 I N -0.077 120.546 120.570 0.090 0.000 2.233 94 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 94 I C 2.259 178.397 176.117 0.035 0.000 1.093 94 I CA 1.436 62.771 61.300 0.058 0.000 1.380 94 I CB -0.507 37.512 38.000 0.032 0.000 1.067 94 I HN 0.077 nan 8.210 nan 0.000 0.413 95 I N 0.999 121.570 120.570 0.001 0.000 2.264 95 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 95 I C 2.200 178.326 176.117 0.015 0.000 1.111 95 I CA 1.635 62.931 61.300 -0.007 0.000 1.382 95 I CB -0.514 37.459 38.000 -0.044 0.000 1.060 95 I HN 0.254 nan 8.210 nan 0.000 0.418 96 G N -0.445 108.374 108.800 0.032 0.000 3.284 96 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.236 96 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.236 96 G C 1.249 176.265 174.900 0.194 0.000 1.158 96 G CA -0.146 45.022 45.100 0.113 0.000 0.774 96 G HN 0.399 nan 8.290 nan 0.000 0.545 97 E N 0.899 121.177 120.200 0.129 0.000 2.097 97 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 97 E C 1.949 178.611 176.600 0.103 0.000 1.000 97 E CA 1.357 57.825 56.400 0.113 0.000 0.804 97 E CB -0.024 29.721 29.700 0.075 0.000 0.740 97 E HN 0.588 nan 8.360 nan 0.000 0.454 98 E N -0.328 119.937 120.200 0.107 0.000 2.107 98 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 98 E C 1.957 178.639 176.600 0.138 0.000 0.982 98 E CA 0.738 57.195 56.400 0.095 0.000 0.809 98 E CB -0.275 29.473 29.700 0.081 0.000 0.756 98 E HN 0.326 nan 8.360 nan 0.000 0.459 99 F N 1.976 121.935 119.950 0.015 0.000 2.095 99 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 99 F C 2.013 177.827 175.800 0.023 0.000 1.104 99 F CA 1.383 59.389 58.000 0.012 0.000 1.232 99 F CB -0.209 38.791 39.000 -0.001 0.000 0.987 99 F HN -0.132 nan 8.300 nan 0.000 0.475 100 I N 0.068 120.619 120.570 -0.031 0.000 2.315 100 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 100 I C 2.104 178.145 176.117 -0.127 0.000 1.117 100 I CA 0.910 62.109 61.300 -0.168 0.000 1.404 100 I CB -1.259 36.774 38.000 0.055 0.000 1.071 100 I HN 0.494 nan 8.210 nan 0.000 0.419 101 G N 0.765 109.537 108.800 -0.047 0.000 2.591 101 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.298 101 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.298 101 G C 0.841 175.726 174.900 -0.026 0.000 1.195 101 G CA 0.113 45.191 45.100 -0.036 0.000 0.989 101 G HN 0.511 nan 8.290 nan 0.000 0.551 102 G N 0.336 109.116 108.800 -0.032 0.000 3.337 102 G HA2 0.453 4.412 3.960 -0.000 0.000 0.246 102 G HA3 0.453 4.412 3.960 -0.000 0.000 0.246 102 G C 0.121 175.008 174.900 -0.020 0.000 1.131 102 G CA 0.930 46.018 45.100 -0.019 0.000 0.773 102 G HN 0.633 nan 8.290 nan 0.000 0.544 103 D N 0.932 121.308 120.400 -0.040 0.000 2.340 103 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 103 D C -0.135 176.167 176.300 0.003 0.000 1.080 103 D CA -0.323 53.657 54.000 -0.034 0.000 0.971 103 D CB 1.196 41.947 40.800 -0.081 0.000 1.137 103 D HN 0.043 nan 8.370 nan 0.000 0.475 104 D N -0.082 120.335 120.400 0.028 0.000 2.364 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.236 104 D C -0.146 176.208 176.300 0.091 0.000 1.221 104 D CA 0.446 54.492 54.000 0.077 0.000 0.891 104 D CB 0.990 41.846 40.800 0.093 0.000 1.190 104 D HN 0.156 nan 8.370 nan 0.000 0.449 105 C N 0.321 119.721 119.300 0.168 0.000 3.090 105 C HA 0.594 5.054 4.460 -0.000 0.000 0.347 105 C C -0.840 174.305 174.990 0.259 0.000 1.147 105 C CA -0.341 58.804 59.018 0.213 0.000 1.305 105 C CB 0.959 28.872 27.740 0.287 0.000 1.692 105 C HN 0.693 nan 8.230 nan 0.000 0.506 106 A N 3.290 126.200 122.820 0.149 0.000 2.306 106 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 106 A C -1.240 176.399 177.584 0.091 0.000 1.146 106 A CA -0.467 51.527 52.037 -0.071 0.000 0.827 106 A CB 1.184 19.895 19.000 -0.480 0.000 1.178 106 A HN 1.273 nan 8.150 nan 0.000 0.490 107 L N 2.281 123.584 121.223 0.134 0.000 2.349 107 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 107 L C -1.101 175.853 176.870 0.140 0.000 0.996 107 L CA -0.484 54.450 54.840 0.158 0.000 0.825 107 L CB 1.635 43.862 42.059 0.279 0.000 1.243 107 L HN 0.569 nan 8.230 nan 0.000 0.412 108 V N 6.519 126.451 119.914 0.031 0.000 2.495 108 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 108 V C -0.140 175.963 176.094 0.015 0.000 1.031 108 V CA -0.737 61.568 62.300 0.009 0.000 0.871 108 V CB 1.829 33.607 31.823 -0.075 0.000 0.988 108 V HN 0.758 nan 8.190 nan 0.000 0.432 109 L N 5.804 127.061 121.223 0.058 0.000 2.490 109 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 109 L C 1.859 178.726 176.870 -0.006 0.000 1.201 109 L CA 0.729 55.596 54.840 0.045 0.000 0.869 109 L CB 0.597 42.722 42.059 0.109 0.000 1.123 109 L HN 0.841 nan 8.230 nan 0.000 0.484 110 G N 1.242 110.026 108.800 -0.026 0.000 2.586 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 110 G C 0.747 175.659 174.900 0.020 0.000 1.128 110 G CA 0.701 45.780 45.100 -0.034 0.000 0.774 110 G HN 0.894 nan 8.290 nan 0.000 0.543 111 D N -1.021 119.394 120.400 0.025 0.000 2.431 111 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 111 D C 0.289 176.601 176.300 0.020 0.000 1.130 111 D CA -0.785 53.233 54.000 0.030 0.000 0.834 111 D CB -0.599 40.217 40.800 0.026 0.000 0.985 111 D HN 0.085 nan 8.370 nan 0.000 0.504 112 N N 0.611 119.311 118.700 -0.000 0.000 2.401 112 N HA 0.266 5.006 4.740 -0.000 0.000 0.255 112 N C -0.896 174.521 175.510 -0.155 0.000 1.110 112 N CA -0.191 52.817 53.050 -0.070 0.000 0.949 112 N CB 0.433 38.758 38.487 -0.271 0.000 1.110 112 N HN 0.113 nan 8.380 nan 0.000 0.490 113 I N 4.334 124.856 120.570 -0.081 0.000 2.355 113 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 113 I C -0.578 175.617 176.117 0.129 0.000 0.999 113 I CA -0.476 60.804 61.300 -0.032 0.000 1.163 113 I CB 0.692 38.605 38.000 -0.145 0.000 1.316 113 I HN 0.335 nan 8.210 nan 0.000 0.454 114 F N 5.575 125.616 119.950 0.153 0.000 2.492 114 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 114 F C -0.564 175.395 175.800 0.264 0.000 1.079 114 F CA -1.060 57.018 58.000 0.130 0.000 0.967 114 F CB 2.215 41.207 39.000 -0.013 0.000 1.169 114 F HN 0.357 nan 8.300 nan 0.000 0.472 115 Y N 1.326 121.848 120.300 0.369 0.000 2.544 115 Y HA 0.728 5.277 4.550 -0.000 0.000 0.342 115 Y C -0.699 175.402 175.900 0.334 0.000 1.062 115 Y CA -0.769 57.525 58.100 0.324 0.000 1.023 115 Y CB 2.143 40.811 38.460 0.347 0.000 1.308 115 Y HN 0.779 nan 8.280 nan 0.000 0.457 116 G N 2.365 110.775 108.800 -0.650 0.000 2.352 116 G HA2 0.194 4.154 3.960 -0.000 0.000 0.302 116 G HA3 0.194 4.154 3.960 -0.000 0.000 0.302 116 G C -2.246 172.431 174.900 -0.372 0.000 1.370 116 G CA -1.091 43.605 45.100 -0.672 0.000 0.918 116 G HN 1.059 nan 8.290 nan 0.000 0.610 117 H N 0.553 119.339 119.070 -0.474 0.000 2.803 117 H HA 0.466 5.022 4.556 -0.000 0.000 0.330 117 H C 0.725 175.982 175.328 -0.119 0.000 1.057 117 H CA 1.674 57.566 56.048 -0.260 0.000 1.458 117 H CB 0.737 30.356 29.762 -0.238 0.000 1.470 117 H HN 0.617 nan 8.280 nan 0.000 0.560 118 D N 3.025 123.065 120.400 -0.598 0.000 2.981 118 D HA -0.224 4.416 4.640 -0.000 0.000 0.223 118 D C 1.258 177.521 176.300 -0.061 0.000 1.151 118 D CA 0.779 54.545 54.000 -0.389 0.000 0.827 118 D CB -0.986 39.544 40.800 -0.449 0.000 1.101 118 D HN 0.526 nan 8.370 nan 0.000 0.426 119 L N 0.683 121.915 121.223 0.015 0.000 2.013 119 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 119 L C -0.747 176.084 176.870 -0.065 0.000 1.073 119 L CA 2.450 57.282 54.840 -0.013 0.000 0.753 119 L CB -0.948 41.114 42.059 0.005 0.000 0.890 119 L HN 0.093 nan 8.230 nan 0.000 0.432 120 P HA -0.170 nan 4.420 nan 0.000 0.216 120 P C 1.458 178.730 177.300 -0.047 0.000 1.153 120 P CA 1.197 64.277 63.100 -0.033 0.000 0.848 120 P CB 0.003 31.688 31.700 -0.024 0.000 0.787 121 K N 0.100 120.464 120.400 -0.060 0.000 2.063 121 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 121 K C 1.886 178.458 176.600 -0.047 0.000 1.048 121 K CA 1.173 57.427 56.287 -0.054 0.000 0.928 121 K CB -1.429 31.034 32.500 -0.061 0.000 0.713 121 K HN 0.000 nan 8.250 nan 0.000 0.442 122 L N 0.118 121.311 121.223 -0.050 0.000 2.191 122 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 122 L C 1.782 178.664 176.870 0.019 0.000 1.103 122 L CA 1.656 56.469 54.840 -0.046 0.000 0.769 122 L CB -0.168 41.774 42.059 -0.195 0.000 0.908 122 L HN 0.251 nan 8.230 nan 0.000 0.438 123 M N -1.681 117.899 119.600 -0.033 0.000 2.509 123 M HA 0.004 4.484 4.480 -0.000 0.000 0.250 123 M C 1.849 178.048 176.300 -0.168 0.000 1.132 123 M CA 0.421 55.701 55.300 -0.035 0.000 1.080 123 M CB -0.081 32.501 32.600 -0.029 0.000 1.408 123 M HN 0.297 nan 8.290 nan 0.000 0.484 124 E N 1.772 121.905 120.200 -0.111 0.000 2.023 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 124 E C 2.064 178.574 176.600 -0.150 0.000 1.003 124 E CA 1.722 58.055 56.400 -0.112 0.000 0.809 124 E CB 0.062 29.720 29.700 -0.070 0.000 0.755 124 E HN 0.460 nan 8.360 nan 0.000 0.449 125 A N 1.227 123.961 122.820 -0.144 0.000 1.917 125 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 125 A C 2.410 179.856 177.584 -0.230 0.000 1.182 125 A CA 2.379 54.321 52.037 -0.158 0.000 0.633 125 A CB -0.984 17.928 19.000 -0.145 0.000 0.819 125 A HN 0.462 nan 8.150 nan 0.000 0.448 126 A N -0.160 122.451 122.820 -0.348 0.000 1.877 126 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 126 A C 2.339 179.596 177.584 -0.545 0.000 1.186 126 A CA 2.332 54.051 52.037 -0.529 0.000 0.620 126 A CB -1.338 17.155 19.000 -0.844 0.000 0.822 126 A HN 1.232 nan 8.150 nan 0.000 0.443 127 V N -2.003 117.579 119.914 -0.554 0.000 2.594 127 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 127 V C 1.163 177.200 176.094 -0.095 0.000 1.069 127 V CA 2.209 64.353 62.300 -0.261 0.000 1.082 127 V CB -0.840 30.916 31.823 -0.112 0.000 0.680 127 V HN 0.514 nan 8.190 nan 0.000 0.469 128 N N 0.194 118.824 118.700 -0.117 0.000 2.235 128 N HA 0.181 4.921 4.740 -0.000 0.000 0.209 128 N C 0.387 175.864 175.510 -0.056 0.000 1.122 128 N CA 0.072 53.086 53.050 -0.062 0.000 0.845 128 N CB 0.360 38.813 38.487 -0.056 0.000 1.004 128 N HN 0.580 nan 8.380 nan 0.000 0.499 129 K N 1.288 121.644 120.400 -0.073 0.000 2.368 129 K HA -0.033 4.287 4.320 -0.000 0.000 0.282 129 K C 1.100 177.690 176.600 -0.018 0.000 1.035 129 K CA 0.060 56.313 56.287 -0.056 0.000 0.973 129 K CB 1.037 33.488 32.500 -0.081 0.000 0.957 129 K HN -0.081 nan 8.250 nan 0.000 0.474 130 E N 2.106 122.300 120.200 -0.011 0.000 2.140 130 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 130 E C -0.332 176.281 176.600 0.022 0.000 0.973 130 E CA 0.614 57.017 56.400 0.006 0.000 0.829 130 E CB 0.367 30.068 29.700 0.002 0.000 0.781 130 E HN 0.313 nan 8.360 nan 0.000 0.466 131 S N -0.817 114.896 115.700 0.022 0.000 2.571 131 S HA 0.698 5.168 4.470 -0.000 0.000 0.284 131 S C -0.146 174.492 174.600 0.063 0.000 1.128 131 S CA -0.038 58.193 58.200 0.051 0.000 0.970 131 S CB 0.907 64.133 63.200 0.043 0.000 1.039 131 S HN 0.679 nan 8.310 nan 0.000 0.485 132 G N 2.711 111.590 108.800 0.131 0.000 2.384 132 G HA2 0.459 4.419 3.960 -0.000 0.000 0.200 132 G HA3 0.459 4.419 3.960 -0.000 0.000 0.200 132 G C -0.433 174.393 174.900 -0.123 0.000 1.205 132 G CA -0.144 45.048 45.100 0.154 0.000 1.116 132 G HN 1.850 nan 8.290 nan 0.000 0.547 133 A N -1.866 120.741 122.820 -0.355 0.000 2.594 133 A HA 0.978 5.298 4.320 -0.000 0.000 0.291 133 A C -0.449 176.917 177.584 -0.362 0.000 1.105 133 A CA 0.634 52.326 52.037 -0.574 0.000 0.694 133 A CB 1.760 20.037 19.000 -1.205 0.000 1.291 133 A HN 1.768 nan 8.150 nan 0.000 0.410 134 T N 0.604 114.949 114.554 -0.349 0.000 2.952 134 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 134 T C -0.400 174.127 174.700 -0.287 0.000 1.064 134 T CA -0.124 61.790 62.100 -0.311 0.000 1.008 134 T CB 1.329 69.996 68.868 -0.335 0.000 1.078 134 T HN 1.716 nan 8.240 nan 0.000 0.459 135 V N -0.350 119.358 119.914 -0.343 0.000 3.156 135 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 135 V C -1.654 174.150 176.094 -0.482 0.000 1.208 135 V CA -1.241 60.916 62.300 -0.238 0.000 1.063 135 V CB 1.693 33.480 31.823 -0.059 0.000 1.098 135 V HN 0.718 nan 8.190 nan 0.000 0.452 136 F N 0.224 120.078 119.950 -0.160 0.000 2.540 136 F HA 0.890 5.417 4.527 -0.000 0.000 0.317 136 F C 0.420 176.152 175.800 -0.112 0.000 1.104 136 F CA -0.351 57.556 58.000 -0.156 0.000 0.913 136 F CB 2.063 40.916 39.000 -0.245 0.000 1.170 136 F HN 0.890 nan 8.300 nan 0.000 0.450 137 A N 2.809 125.714 122.820 0.142 0.000 2.324 137 A HA 0.758 5.078 4.320 -0.000 0.000 0.330 137 A C -2.110 175.699 177.584 0.376 0.000 1.165 137 A CA -0.627 51.553 52.037 0.238 0.000 0.813 137 A CB 0.866 20.030 19.000 0.272 0.000 1.197 137 A HN 0.776 nan 8.150 nan 0.000 0.484 138 Y N 1.894 122.371 120.300 0.295 0.000 2.441 138 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 138 Y C -0.402 175.659 175.900 0.267 0.000 1.061 138 Y CA -0.596 57.681 58.100 0.296 0.000 1.032 138 Y CB 1.376 39.953 38.460 0.195 0.000 1.266 138 Y HN 0.836 nan 8.280 nan 0.000 0.441 139 H N 6.157 125.063 119.070 -0.272 0.000 2.878 139 H HA 0.499 5.055 4.556 -0.000 0.000 0.290 139 H C -0.877 174.314 175.328 -0.229 0.000 1.065 139 H CA 0.480 56.250 56.048 -0.464 0.000 1.477 139 H CB 0.384 29.810 29.762 -0.561 0.000 1.484 139 H HN 0.609 nan 8.280 nan 0.000 0.504 140 V N 2.863 122.703 119.914 -0.122 0.000 3.046 140 V HA 0.302 4.422 4.120 -0.000 0.000 0.316 140 V C 0.670 176.748 176.094 -0.027 0.000 1.104 140 V CA -0.708 61.622 62.300 0.049 0.000 1.006 140 V CB 1.870 33.763 31.823 0.117 0.000 1.058 140 V HN 0.801 nan 8.190 nan 0.000 0.440 141 N N 0.330 119.067 118.700 0.061 0.000 2.463 141 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 141 N C 0.027 175.560 175.510 0.039 0.000 1.078 141 N CA 0.717 53.791 53.050 0.040 0.000 0.902 141 N CB -0.297 38.225 38.487 0.059 0.000 0.970 141 N HN 0.902 nan 8.380 nan 0.000 0.451 142 D N -1.336 119.117 120.400 0.089 0.000 2.749 142 D HA 0.206 4.846 4.640 -0.000 0.000 0.338 142 D C -1.984 174.427 176.300 0.185 0.000 1.236 142 D CA -2.037 52.022 54.000 0.097 0.000 0.845 142 D CB 0.947 41.786 40.800 0.065 0.000 1.080 142 D HN -0.013 nan 8.370 nan 0.000 0.497 143 P HA -0.280 nan 4.420 nan 0.000 0.218 143 P C 1.342 178.762 177.300 0.199 0.000 1.152 143 P CA 1.501 64.719 63.100 0.197 0.000 0.857 143 P CB 0.209 31.948 31.700 0.065 0.000 0.787 144 E N 0.792 121.046 120.200 0.091 0.000 2.401 144 E HA -0.178 4.171 4.350 -0.000 0.000 0.199 144 E C 1.417 178.009 176.600 -0.013 0.000 1.023 144 E CA 0.894 57.319 56.400 0.042 0.000 0.859 144 E CB -0.677 29.031 29.700 0.013 0.000 0.780 144 E HN 0.342 nan 8.360 nan 0.000 0.523 145 R N -0.716 119.724 120.500 -0.099 0.000 2.317 145 R HA 0.200 4.540 4.340 -0.000 0.000 0.208 145 R C -0.075 175.966 176.300 -0.431 0.000 0.914 145 R CA 0.236 56.122 56.100 -0.358 0.000 1.060 145 R CB 0.133 30.041 30.300 -0.654 0.000 1.015 145 R HN 0.121 nan 8.270 nan 0.000 0.498 146 Y N -1.340 119.013 120.300 0.088 0.000 2.790 146 Y HA 0.488 5.038 4.550 -0.000 0.000 0.323 146 Y C 0.866 176.843 175.900 0.128 0.000 1.230 146 Y CA -1.619 56.564 58.100 0.138 0.000 1.121 146 Y CB 0.617 39.197 38.460 0.200 0.000 1.328 146 Y HN -0.122 nan 8.280 nan 0.000 0.514 147 G N 0.644 109.658 108.800 0.357 0.000 2.378 147 G HA2 0.428 4.388 3.960 -0.000 0.000 0.255 147 G HA3 0.428 4.388 3.960 -0.000 0.000 0.255 147 G C -1.154 173.878 174.900 0.220 0.000 1.270 147 G CA -0.227 45.019 45.100 0.243 0.000 0.876 147 G HN 0.580 nan 8.290 nan 0.000 0.521 148 V N 3.776 123.783 119.914 0.154 0.000 2.448 148 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 148 V C -0.286 175.842 176.094 0.057 0.000 1.025 148 V CA -0.953 61.424 62.300 0.128 0.000 0.859 148 V CB 1.492 33.391 31.823 0.126 0.000 0.988 148 V HN 0.717 nan 8.190 nan 0.000 0.431 149 V N 6.477 126.413 119.914 0.036 0.000 2.407 149 V HA 0.551 4.670 4.120 -0.000 0.000 0.278 149 V C 0.037 175.957 176.094 -0.290 0.000 1.037 149 V CA -0.211 61.994 62.300 -0.158 0.000 0.900 149 V CB 1.382 33.068 31.823 -0.229 0.000 0.983 149 V HN 1.124 nan 8.190 nan 0.000 0.459 150 E N 5.728 125.727 120.200 -0.336 0.000 2.197 150 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 150 E C -1.522 174.775 176.600 -0.505 0.000 0.995 150 E CA -0.522 55.720 56.400 -0.264 0.000 0.808 150 E CB 1.039 30.679 29.700 -0.100 0.000 1.093 150 E HN 0.644 nan 8.360 nan 0.000 0.394 151 F N 2.216 122.177 119.950 0.018 0.000 2.523 151 F HA 0.233 4.760 4.527 -0.000 0.000 0.329 151 F C 0.555 176.357 175.800 0.004 0.000 1.061 151 F CA -0.776 57.217 58.000 -0.012 0.000 0.967 151 F CB 1.049 40.016 39.000 -0.054 0.000 1.218 151 F HN 0.476 nan 8.300 nan 0.000 0.480 152 D N -0.107 120.406 120.400 0.188 0.000 2.466 152 D HA 0.220 4.860 4.640 -0.000 0.000 0.262 152 D C 0.405 176.766 176.300 0.102 0.000 1.177 152 D CA -0.606 53.460 54.000 0.110 0.000 1.035 152 D CB 0.647 41.488 40.800 0.069 0.000 1.105 152 D HN 0.416 nan 8.370 nan 0.000 0.551 153 K N -1.042 119.397 120.400 0.064 0.000 2.360 153 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 153 K C 0.778 177.392 176.600 0.024 0.000 1.046 153 K CA 0.820 57.133 56.287 0.043 0.000 0.940 153 K CB -0.063 32.457 32.500 0.032 0.000 0.748 153 K HN 0.297 nan 8.250 nan 0.000 0.465 154 N N -0.647 118.070 118.700 0.028 0.000 2.280 154 N HA 0.046 4.786 4.740 -0.000 0.000 0.192 154 N C 0.646 176.153 175.510 -0.005 0.000 1.109 154 N CA 0.860 53.915 53.050 0.008 0.000 0.855 154 N CB 1.337 39.830 38.487 0.011 0.000 0.974 154 N HN 0.291 nan 8.380 nan 0.000 0.482 155 G N 0.335 109.144 108.800 0.014 0.000 2.159 155 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 155 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 155 G C 0.098 175.079 174.900 0.135 0.000 0.977 155 G CA 0.324 45.399 45.100 -0.041 0.000 0.652 155 G HN 0.293 nan 8.290 nan 0.000 0.531 156 T N 1.545 116.200 114.554 0.169 0.000 2.814 156 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 156 T C 0.886 175.717 174.700 0.218 0.000 0.956 156 T CA 0.527 62.731 62.100 0.174 0.000 1.123 156 T CB 1.402 70.317 68.868 0.078 0.000 0.902 156 T HN 1.382 nan 8.240 nan 0.000 0.528 157 A N 3.909 126.817 122.820 0.146 0.000 2.496 157 A HA 0.276 4.596 4.320 -0.000 0.000 0.278 157 A C 1.269 178.796 177.584 -0.095 0.000 1.137 157 A CA -0.219 51.737 52.037 -0.135 0.000 0.805 157 A CB -0.805 18.130 19.000 -0.107 0.000 1.077 157 A HN 0.970 nan 8.150 nan 0.000 0.513 158 I N 0.877 121.370 120.570 -0.128 0.000 4.035 158 I HA 0.276 4.446 4.170 -0.000 0.000 0.321 158 I C 0.611 176.686 176.117 -0.069 0.000 1.289 158 I CA 0.466 61.728 61.300 -0.063 0.000 1.236 158 I CB 0.115 38.099 38.000 -0.026 0.000 1.076 158 I HN 0.534 nan 8.210 nan 0.000 0.418 159 S N 0.979 116.610 115.700 -0.115 0.000 2.567 159 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 159 S C -1.659 172.893 174.600 -0.080 0.000 1.152 159 S CA -0.750 57.407 58.200 -0.071 0.000 0.835 159 S CB 2.375 65.551 63.200 -0.039 0.000 1.115 159 S HN 0.212 nan 8.310 nan 0.000 0.459 160 L N 1.271 122.477 121.223 -0.028 0.000 2.528 160 L HA 0.657 4.997 4.340 -0.000 0.000 0.267 160 L C -1.367 175.521 176.870 0.030 0.000 0.961 160 L CA -0.001 54.839 54.840 -0.000 0.000 0.866 160 L CB 1.478 43.548 42.059 0.018 0.000 1.248 160 L HN 0.952 nan 8.230 nan 0.000 0.404 161 E N 2.781 123.007 120.200 0.043 0.000 2.246 161 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 161 E C -1.352 175.292 176.600 0.073 0.000 0.880 161 E CA -0.812 55.618 56.400 0.050 0.000 0.762 161 E CB 2.392 32.114 29.700 0.038 0.000 1.180 161 E HN 0.464 nan 8.360 nan 0.000 0.416 162 E N 3.053 123.295 120.200 0.071 0.000 2.180 162 E HA 0.059 4.409 4.350 -0.000 0.000 0.283 162 E C -0.958 175.679 176.600 0.063 0.000 1.061 162 E CA -0.127 56.323 56.400 0.083 0.000 0.861 162 E CB 0.195 29.941 29.700 0.077 0.000 1.056 162 E HN 0.383 nan 8.360 nan 0.000 0.407 163 K N 3.660 124.101 120.400 0.070 0.000 3.451 163 K HA -0.139 4.181 4.320 -0.000 0.000 0.273 163 K C -2.228 174.391 176.600 0.031 0.000 0.944 163 K CA 0.580 56.891 56.287 0.040 0.000 0.734 163 K CB -1.239 31.268 32.500 0.011 0.000 1.437 163 K HN 0.563 nan 8.250 nan 0.000 0.454 164 P HA -0.051 nan 4.420 nan 0.000 0.271 164 P C 0.946 178.260 177.300 0.024 0.000 1.218 164 P CA -0.161 62.958 63.100 0.032 0.000 0.780 164 P CB 0.847 32.570 31.700 0.038 0.000 0.901 165 L N 0.884 122.117 121.223 0.018 0.000 2.042 165 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 165 L C 1.340 178.220 176.870 0.015 0.000 1.076 165 L CA 1.719 56.567 54.840 0.013 0.000 0.749 165 L CB -0.071 41.995 42.059 0.011 0.000 0.893 165 L HN 0.551 nan 8.230 nan 0.000 0.432 166 E N -0.045 120.167 120.200 0.019 0.000 2.593 166 E HA 0.234 4.584 4.350 -0.000 0.000 0.232 166 E C -2.308 174.308 176.600 0.026 0.000 1.026 166 E CA -2.130 54.282 56.400 0.020 0.000 0.772 166 E CB 1.036 30.747 29.700 0.018 0.000 1.310 166 E HN 0.007 nan 8.360 nan 0.000 0.413 167 P HA -0.071 nan 4.420 nan 0.000 0.261 167 P C -0.085 177.237 177.300 0.037 0.000 1.173 167 P CA 0.343 63.466 63.100 0.037 0.000 0.760 167 P CB 0.641 32.363 31.700 0.037 0.000 0.783 168 K N 0.703 121.127 120.400 0.040 0.000 2.487 168 K HA 0.093 4.413 4.320 -0.000 0.000 0.192 168 K C 0.762 177.402 176.600 0.066 0.000 1.027 168 K CA 0.369 56.681 56.287 0.042 0.000 1.054 168 K CB 0.146 32.663 32.500 0.028 0.000 0.824 168 K HN 0.649 nan 8.250 nan 0.000 0.510 169 S N -1.529 114.215 115.700 0.074 0.000 2.661 169 S HA 0.240 4.710 4.470 -0.000 0.000 0.268 169 S C -0.538 174.076 174.600 0.024 0.000 1.162 169 S CA -1.038 57.231 58.200 0.115 0.000 0.817 169 S CB 0.721 64.068 63.200 0.245 0.000 1.141 169 S HN -0.043 nan 8.310 nan 0.000 0.477 170 N N -0.173 118.462 118.700 -0.108 0.000 2.322 170 N HA 0.182 4.922 4.740 -0.000 0.000 0.194 170 N C -1.202 173.962 175.510 -0.576 0.000 1.126 170 N CA 0.294 53.087 53.050 -0.429 0.000 0.845 170 N CB -0.132 37.848 38.487 -0.844 0.000 0.976 170 N HN 0.542 nan 8.380 nan 0.000 0.475 171 Y N 1.030 121.326 120.300 -0.006 0.000 2.367 171 Y HA 0.438 4.988 4.550 -0.000 0.000 0.342 171 Y C 0.648 176.609 175.900 0.102 0.000 0.979 171 Y CA -0.893 57.259 58.100 0.087 0.000 1.161 171 Y CB 0.863 39.462 38.460 0.232 0.000 1.155 171 Y HN -0.081 nan 8.280 nan 0.000 0.503 172 A N 3.104 126.045 122.820 0.202 0.000 2.302 172 A HA 0.604 4.924 4.320 -0.000 0.000 0.285 172 A C -0.504 177.176 177.584 0.160 0.000 1.105 172 A CA -0.653 51.489 52.037 0.175 0.000 0.816 172 A CB 0.419 19.406 19.000 -0.022 0.000 1.067 172 A HN 0.546 nan 8.150 nan 0.000 0.489 173 V N 2.439 122.436 119.914 0.137 0.000 2.488 173 V HA 0.325 4.445 4.120 -0.000 0.000 0.277 173 V C 1.253 177.278 176.094 -0.115 0.000 1.046 173 V CA 0.228 62.558 62.300 0.050 0.000 0.986 173 V CB 0.765 32.668 31.823 0.132 0.000 0.989 173 V HN 1.147 nan 8.190 nan 0.000 0.475 174 T N 2.066 116.371 114.554 -0.415 0.000 2.732 174 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 174 T C 1.204 175.564 174.700 -0.567 0.000 0.993 174 T CA 0.108 61.678 62.100 -0.884 0.000 0.966 174 T CB 1.146 69.359 68.868 -1.091 0.000 1.047 174 T HN 0.798 nan 8.240 nan 0.000 0.527 175 G N -0.346 108.180 108.800 -0.457 0.000 3.262 175 G HA2 0.387 4.347 3.960 -0.000 0.000 0.228 175 G HA3 0.387 4.347 3.960 -0.000 0.000 0.228 175 G C -0.174 174.499 174.900 -0.378 0.000 1.197 175 G CA -0.240 44.726 45.100 -0.223 0.000 0.819 175 G HN 0.637 nan 8.290 nan 0.000 0.531 176 L N 0.405 121.273 121.223 -0.592 0.000 2.333 176 L HA 0.753 5.093 4.340 -0.000 0.000 0.280 176 L C -1.740 174.929 176.870 -0.336 0.000 1.004 176 L CA -1.678 52.965 54.840 -0.328 0.000 0.820 176 L CB 1.268 43.231 42.059 -0.161 0.000 1.247 176 L HN 0.098 nan 8.230 nan 0.000 0.416 177 Y N 4.352 124.620 120.300 -0.053 0.000 2.457 177 Y HA 0.634 5.184 4.550 -0.000 0.000 0.343 177 Y C -1.081 174.585 175.900 -0.390 0.000 0.994 177 Y CA -0.826 57.203 58.100 -0.119 0.000 1.031 177 Y CB 1.740 40.177 38.460 -0.038 0.000 1.246 177 Y HN 0.364 nan 8.280 nan 0.000 0.449 178 F N 2.379 122.178 119.950 -0.252 0.000 2.482 178 F HA 0.633 5.159 4.527 -0.000 0.000 0.331 178 F C -0.917 174.561 175.800 -0.536 0.000 1.115 178 F CA -1.288 56.576 58.000 -0.226 0.000 0.955 178 F CB 1.241 40.187 39.000 -0.089 0.000 1.136 178 F HN 0.348 nan 8.300 nan 0.000 0.452 179 Y N 0.808 121.170 120.300 0.104 0.000 2.536 179 Y HA 0.359 4.909 4.550 -0.000 0.000 0.347 179 Y C -0.033 175.874 175.900 0.013 0.000 1.000 179 Y CA -1.416 56.651 58.100 -0.054 0.000 1.051 179 Y CB 1.380 39.746 38.460 -0.155 0.000 1.259 179 Y HN 0.594 nan 8.280 nan 0.000 0.468 180 D N -0.648 119.867 120.400 0.191 0.000 2.425 180 D HA -0.037 4.603 4.640 -0.000 0.000 0.274 180 D C 0.434 176.811 176.300 0.128 0.000 1.242 180 D CA -0.319 53.769 54.000 0.148 0.000 1.060 180 D CB 0.246 41.128 40.800 0.138 0.000 1.112 180 D HN 0.591 nan 8.370 nan 0.000 0.561 181 N N -1.023 117.725 118.700 0.080 0.000 2.461 181 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 181 N C 0.082 175.599 175.510 0.010 0.000 1.134 181 N CA 0.037 53.108 53.050 0.035 0.000 0.878 181 N CB 0.063 38.562 38.487 0.020 0.000 0.972 181 N HN 0.245 nan 8.380 nan 0.000 0.456 182 D N 0.287 120.711 120.400 0.040 0.000 2.269 182 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 182 D C 1.830 178.068 176.300 -0.104 0.000 0.963 182 D CA 0.268 54.252 54.000 -0.027 0.000 0.864 182 D CB 0.075 40.844 40.800 -0.052 0.000 0.936 182 D HN 0.075 nan 8.370 nan 0.000 0.505 183 V N 0.117 119.953 119.914 -0.131 0.000 2.626 183 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 183 V C 2.143 178.010 176.094 -0.378 0.000 1.067 183 V CA 1.088 63.147 62.300 -0.400 0.000 1.081 183 V CB -0.089 31.137 31.823 -0.996 0.000 0.686 183 V HN -0.004 nan 8.190 nan 0.000 0.468 184 V N -0.085 119.704 119.914 -0.209 0.000 2.261 184 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 184 V C 2.472 178.534 176.094 -0.054 0.000 1.047 184 V CA 2.601 64.863 62.300 -0.063 0.000 1.015 184 V CB -0.714 31.111 31.823 0.002 0.000 0.642 184 V HN 0.614 nan 8.190 nan 0.000 0.446 185 Q N -0.696 119.064 119.800 -0.066 0.000 2.084 185 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 185 Q C 2.153 178.106 176.000 -0.079 0.000 0.978 185 Q CA 2.071 57.838 55.803 -0.060 0.000 0.844 185 Q CB -0.326 28.377 28.738 -0.058 0.000 0.898 185 Q HN 0.595 nan 8.270 nan 0.000 0.426 186 M N -0.783 118.742 119.600 -0.124 0.000 2.082 186 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 186 M C 2.180 178.428 176.300 -0.088 0.000 1.069 186 M CA 1.749 56.970 55.300 -0.132 0.000 1.102 186 M CB -0.484 31.997 32.600 -0.199 0.000 1.336 186 M HN 0.350 nan 8.290 nan 0.000 0.404 187 A N 0.390 123.160 122.820 -0.083 0.000 1.940 187 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 187 A C 2.019 179.600 177.584 -0.005 0.000 1.176 187 A CA 1.858 53.885 52.037 -0.016 0.000 0.631 187 A CB -0.608 18.431 19.000 0.065 0.000 0.814 187 A HN 0.480 nan 8.150 nan 0.000 0.446 188 K N -0.232 120.162 120.400 -0.011 0.000 2.504 188 K HA 0.022 4.342 4.320 -0.000 0.000 0.195 188 K C 0.769 177.362 176.600 -0.011 0.000 1.036 188 K CA 0.808 57.093 56.287 -0.004 0.000 0.984 188 K CB -0.028 32.470 32.500 -0.004 0.000 0.788 188 K HN 0.492 nan 8.250 nan 0.000 0.488 189 N N 0.094 118.781 118.700 -0.021 0.000 2.197 189 N HA 0.019 4.759 4.740 -0.000 0.000 0.201 189 N C -0.288 175.210 175.510 -0.019 0.000 1.148 189 N CA -0.158 52.879 53.050 -0.023 0.000 0.883 189 N CB 0.507 38.974 38.487 -0.033 0.000 1.012 189 N HN 0.007 nan 8.380 nan 0.000 0.507 190 L N 1.951 123.165 121.223 -0.016 0.000 2.529 190 L HA 0.025 4.365 4.340 -0.000 0.000 0.287 190 L C 0.496 177.363 176.870 -0.005 0.000 1.241 190 L CA 1.052 55.886 54.840 -0.010 0.000 0.857 190 L CB -0.082 41.976 42.059 -0.003 0.000 1.113 190 L HN -0.078 nan 8.230 nan 0.000 0.504 191 K N 4.059 124.457 120.400 -0.003 0.000 2.324 191 K HA 0.430 4.750 4.320 -0.000 0.000 0.253 191 K C -2.024 174.578 176.600 0.002 0.000 0.932 191 K CA -1.585 54.701 56.287 -0.001 0.000 0.799 191 K CB 1.626 34.125 32.500 -0.002 0.000 1.154 191 K HN 0.224 nan 8.250 nan 0.000 0.425 192 P HA -0.126 nan 4.420 nan 0.000 0.314 192 P C -0.246 177.057 177.300 0.005 0.000 1.521 192 P CA 0.314 63.417 63.100 0.004 0.000 0.754 192 P CB -0.532 31.169 31.700 0.003 0.000 1.692 193 S N 1.049 116.753 115.700 0.006 0.000 3.634 193 S HA -0.370 4.099 4.470 -0.000 0.000 0.535 193 S C 1.933 176.537 174.600 0.008 0.000 0.931 193 S CA 1.198 59.402 58.200 0.008 0.000 3.368 193 S CB -1.370 61.836 63.200 0.011 0.000 2.337 193 S HN 0.286 nan 8.310 nan 0.000 0.325 194 A N 1.729 124.555 122.820 0.010 0.000 1.917 194 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 194 A C 2.172 179.759 177.584 0.006 0.000 1.182 194 A CA 2.187 54.230 52.037 0.009 0.000 0.633 194 A CB -0.638 18.370 19.000 0.013 0.000 0.819 194 A HN 0.783 nan 8.150 nan 0.000 0.448 195 R N -2.529 117.974 120.500 0.006 0.000 2.559 195 R HA 0.322 4.662 4.340 -0.000 0.000 0.448 195 R C 0.592 176.893 176.300 0.001 0.000 0.953 195 R CA 0.903 57.005 56.100 0.002 0.000 1.086 195 R CB -0.628 29.672 30.300 0.000 0.000 1.491 195 R HN 1.100 nan 8.270 nan 0.000 0.597 196 G N 0.722 109.523 108.800 0.002 0.000 2.175 196 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 196 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 196 G C -0.384 174.517 174.900 0.001 0.000 0.982 196 G CA 0.390 45.491 45.100 0.001 0.000 0.641 196 G HN 0.484 nan 8.290 nan 0.000 0.527 197 E N -0.520 119.682 120.200 0.003 0.000 2.288 197 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 197 E C -0.812 175.792 176.600 0.005 0.000 0.885 197 E CA -1.235 55.167 56.400 0.002 0.000 0.767 197 E CB 1.776 31.478 29.700 0.003 0.000 1.220 197 E HN -0.006 nan 8.360 nan 0.000 0.427 198 L N 3.274 124.499 121.223 0.003 0.000 2.342 198 L HA 0.113 4.453 4.340 -0.000 0.000 0.285 198 L C 0.175 177.052 176.870 0.011 0.000 1.095 198 L CA 0.280 55.124 54.840 0.007 0.000 0.843 198 L CB -0.281 41.782 42.059 0.006 0.000 1.201 198 L HN 0.394 nan 8.230 nan 0.000 0.445 199 E N 2.737 122.948 120.200 0.019 0.000 2.313 199 E HA 0.038 4.388 4.350 -0.000 0.000 0.276 199 E C 1.048 177.668 176.600 0.033 0.000 1.031 199 E CA -0.464 55.954 56.400 0.029 0.000 0.857 199 E CB 1.909 31.633 29.700 0.039 0.000 1.040 199 E HN 0.326 nan 8.360 nan 0.000 0.408 200 I N 2.906 123.492 120.570 0.027 0.000 2.315 200 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 200 I C 2.489 178.658 176.117 0.087 0.000 1.117 200 I CA 1.743 63.048 61.300 0.008 0.000 1.404 200 I CB -0.581 37.326 38.000 -0.156 0.000 1.071 200 I HN 0.685 nan 8.210 nan 0.000 0.419 201 T N -1.598 113.021 114.554 0.110 0.000 2.915 201 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 201 T C 1.645 176.404 174.700 0.098 0.000 1.071 201 T CA 1.621 63.797 62.100 0.126 0.000 1.132 201 T CB -0.422 68.527 68.868 0.134 0.000 0.878 201 T HN 0.297 nan 8.240 nan 0.000 0.479 202 D N 1.269 121.710 120.400 0.069 0.000 2.144 202 D HA -0.024 4.615 4.640 -0.000 0.000 0.200 202 D C 2.174 178.508 176.300 0.056 0.000 0.978 202 D CA 0.723 54.752 54.000 0.050 0.000 0.833 202 D CB -0.189 40.627 40.800 0.027 0.000 0.961 202 D HN 0.380 nan 8.370 nan 0.000 0.470 203 I N 1.617 122.227 120.570 0.067 0.000 2.099 203 I HA -0.235 3.935 4.170 -0.000 0.000 0.239 203 I C 1.903 178.158 176.117 0.229 0.000 1.066 203 I CA 1.129 62.480 61.300 0.085 0.000 1.324 203 I CB -1.181 36.843 38.000 0.040 0.000 1.037 203 I HN 0.000 nan 8.210 nan 0.000 0.401 204 N N 0.806 119.663 118.700 0.261 0.000 2.149 204 N HA -0.215 4.524 4.740 -0.000 0.000 0.188 204 N C 1.943 177.585 175.510 0.220 0.000 1.019 204 N CA 1.022 54.254 53.050 0.303 0.000 0.857 204 N CB -0.545 38.093 38.487 0.251 0.000 0.997 204 N HN 0.405 nan 8.380 nan 0.000 0.426 205 R N 0.850 121.434 120.500 0.139 0.000 2.120 205 R HA 0.028 4.367 4.340 -0.000 0.000 0.234 205 R C 1.933 178.274 176.300 0.068 0.000 1.123 205 R CA 0.788 56.939 56.100 0.085 0.000 0.975 205 R CB -0.178 30.155 30.300 0.055 0.000 0.866 205 R HN 0.184 nan 8.270 nan 0.000 0.446 206 I N -0.151 120.452 120.570 0.054 0.000 2.439 206 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 206 I C 1.512 177.608 176.117 -0.035 0.000 1.139 206 I CA 1.052 62.333 61.300 -0.031 0.000 1.438 206 I CB -0.173 37.755 38.000 -0.119 0.000 1.085 206 I HN 0.180 nan 8.210 nan 0.000 0.427 207 Y N -0.204 120.113 120.300 0.028 0.000 2.220 207 Y HA -0.239 4.311 4.550 -0.000 0.000 0.291 207 Y C 2.320 178.230 175.900 0.016 0.000 1.129 207 Y CA 1.035 59.153 58.100 0.031 0.000 1.161 207 Y CB -0.303 38.196 38.460 0.065 0.000 0.997 207 Y HN 0.084 nan 8.280 nan 0.000 0.522 208 L N 0.656 121.980 121.223 0.168 0.000 2.012 208 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 208 L C 2.051 178.951 176.870 0.050 0.000 1.073 208 L CA 1.981 56.871 54.840 0.083 0.000 0.748 208 L CB -0.763 41.327 42.059 0.050 0.000 0.891 208 L HN 0.214 nan 8.230 nan 0.000 0.431 209 E N -1.041 119.180 120.200 0.036 0.000 2.150 209 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 209 E C 1.975 178.580 176.600 0.008 0.000 0.985 209 E CA 1.051 57.459 56.400 0.013 0.000 0.814 209 E CB -0.026 29.674 29.700 0.000 0.000 0.752 209 E HN 0.653 nan 8.360 nan 0.000 0.466 210 Q N -0.969 118.837 119.800 0.010 0.000 2.482 210 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 210 Q C 0.953 176.970 176.000 0.028 0.000 0.961 210 Q CA 0.415 56.222 55.803 0.006 0.000 0.945 210 Q CB 0.580 29.308 28.738 -0.016 0.000 1.012 210 Q HN 0.402 nan 8.270 nan 0.000 0.515 211 G N 1.518 110.339 108.800 0.036 0.000 2.166 211 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 211 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 211 G C 0.665 175.595 174.900 0.050 0.000 0.986 211 G CA 0.411 45.532 45.100 0.034 0.000 0.683 211 G HN 0.374 nan 8.290 nan 0.000 0.527 212 R N -1.120 119.436 120.500 0.094 0.000 2.509 212 R HA 0.337 4.677 4.340 -0.000 0.000 0.300 212 R C 0.325 176.691 176.300 0.109 0.000 0.985 212 R CA -0.384 55.789 56.100 0.123 0.000 1.092 212 R CB 0.513 30.938 30.300 0.209 0.000 1.237 212 R HN 0.341 nan 8.270 nan 0.000 0.546 213 L N 1.406 122.676 121.223 0.079 0.000 2.257 213 L HA 0.286 4.626 4.340 -0.000 0.000 0.290 213 L C -0.462 176.381 176.870 -0.044 0.000 1.044 213 L CA 0.030 54.873 54.840 0.006 0.000 0.810 213 L CB 1.649 43.737 42.059 0.048 0.000 1.193 213 L HN -0.112 nan 8.230 nan 0.000 0.425 214 S N 3.869 119.506 115.700 -0.105 0.000 2.545 214 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 214 S C -0.346 174.157 174.600 -0.162 0.000 1.299 214 S CA -0.597 57.524 58.200 -0.131 0.000 1.048 214 S CB 1.241 64.330 63.200 -0.185 0.000 0.938 214 S HN 0.436 nan 8.310 nan 0.000 0.496 215 V N 3.074 122.926 119.914 -0.103 0.000 2.284 215 V HA 0.493 4.613 4.120 -0.000 0.000 0.274 215 V C 0.374 176.388 176.094 -0.133 0.000 1.023 215 V CA -0.856 61.392 62.300 -0.086 0.000 0.808 215 V CB 0.493 32.371 31.823 0.092 0.000 1.035 215 V HN 0.975 nan 8.190 nan 0.000 0.445 216 A N 6.951 129.576 122.820 -0.324 0.000 2.401 216 A HA 0.695 5.015 4.320 -0.000 0.000 0.259 216 A C 0.217 177.720 177.584 -0.135 0.000 1.103 216 A CA -0.336 51.522 52.037 -0.298 0.000 0.789 216 A CB 0.236 18.909 19.000 -0.544 0.000 1.035 216 A HN 0.681 nan 8.150 nan 0.000 0.491 217 M N 3.291 122.833 119.600 -0.096 0.000 2.120 217 M HA 0.232 4.712 4.480 -0.000 0.000 0.354 217 M C -0.175 176.145 176.300 0.033 0.000 1.287 217 M CA 0.241 55.513 55.300 -0.047 0.000 1.103 217 M CB 0.488 32.999 32.600 -0.148 0.000 1.623 217 M HN 0.806 nan 8.290 nan 0.000 0.471 218 M N 3.084 122.744 119.600 0.101 0.000 2.077 218 M HA 0.412 4.892 4.480 -0.000 0.000 0.348 218 M C 0.534 176.978 176.300 0.239 0.000 1.252 218 M CA -0.156 55.185 55.300 0.069 0.000 1.096 218 M CB 0.562 33.159 32.600 -0.006 0.000 1.568 218 M HN 0.831 nan 8.290 nan 0.000 0.456 219 G N 3.761 112.739 108.800 0.298 0.000 2.667 219 G HA2 0.103 4.063 3.960 -0.000 0.000 0.250 219 G HA3 0.103 4.063 3.960 -0.000 0.000 0.250 219 G C 0.712 175.754 174.900 0.237 0.000 1.212 219 G CA -0.629 44.612 45.100 0.234 0.000 0.874 219 G HN 0.970 nan 8.290 nan 0.000 0.561 220 R N -0.443 120.099 120.500 0.071 0.000 2.237 220 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 220 R C 1.944 178.314 176.300 0.117 0.000 1.080 220 R CA 1.247 57.360 56.100 0.023 0.000 0.995 220 R CB -0.451 29.817 30.300 -0.054 0.000 0.875 220 R HN 0.482 nan 8.270 nan 0.000 0.462 221 G N 0.193 109.035 108.800 0.069 0.000 2.598 221 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 221 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 221 G C -0.195 174.668 174.900 -0.061 0.000 1.131 221 G CA -0.005 45.080 45.100 -0.025 0.000 0.785 221 G HN 0.220 nan 8.290 nan 0.000 0.539 222 Y N -0.002 120.401 120.300 0.172 0.000 2.354 222 Y HA 0.570 5.119 4.550 -0.000 0.000 0.322 222 Y C 0.503 176.592 175.900 0.315 0.000 1.253 222 Y CA -0.810 57.389 58.100 0.166 0.000 1.272 222 Y CB 1.561 40.064 38.460 0.071 0.000 1.255 222 Y HN 0.083 nan 8.280 nan 0.000 0.500 223 A N 1.968 125.058 122.820 0.449 0.000 2.318 223 A HA 0.483 4.803 4.320 -0.000 0.000 0.324 223 A C -1.920 175.802 177.584 0.230 0.000 1.170 223 A CA -0.491 51.727 52.037 0.302 0.000 0.810 223 A CB 0.246 19.346 19.000 0.168 0.000 1.198 223 A HN 0.768 nan 8.150 nan 0.000 0.484 224 W N 5.467 126.629 121.300 -0.231 0.000 2.443 224 W HA 0.513 5.173 4.660 -0.000 0.000 0.303 224 W C -1.371 175.018 176.519 -0.217 0.000 0.991 224 W CA -1.450 55.751 57.345 -0.240 0.000 1.522 224 W CB 0.320 29.409 29.460 -0.617 0.000 1.315 224 W HN 0.556 nan 8.180 nan 0.000 0.419 225 L N 5.332 126.417 121.223 -0.229 0.000 2.462 225 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 225 L C 0.825 177.417 176.870 -0.465 0.000 1.166 225 L CA 0.270 54.890 54.840 -0.366 0.000 0.880 225 L CB 0.251 42.127 42.059 -0.306 0.000 1.142 225 L HN 0.252 nan 8.230 nan 0.000 0.473 226 D N 2.173 122.328 120.400 -0.408 0.000 2.343 226 D HA 0.054 4.694 4.640 -0.000 0.000 0.255 226 D C 0.807 176.972 176.300 -0.225 0.000 1.187 226 D CA -0.158 53.628 54.000 -0.356 0.000 0.875 226 D CB 1.234 41.881 40.800 -0.255 0.000 1.136 226 D HN 0.607 nan 8.370 nan 0.000 0.469 227 T N 0.016 114.456 114.554 -0.190 0.000 3.174 227 T HA 0.283 4.633 4.350 -0.000 0.000 0.269 227 T C 1.607 176.237 174.700 -0.117 0.000 1.017 227 T CA -0.040 61.984 62.100 -0.127 0.000 0.899 227 T CB 0.461 69.273 68.868 -0.093 0.000 1.077 227 T HN 0.270 nan 8.240 nan 0.000 0.552 228 G N 2.147 110.870 108.800 -0.128 0.000 2.422 228 G HA2 0.170 4.130 3.960 -0.000 0.000 0.218 228 G HA3 0.170 4.130 3.960 -0.000 0.000 0.218 228 G C 0.779 175.588 174.900 -0.152 0.000 1.140 228 G CA 1.033 46.056 45.100 -0.127 0.000 0.775 228 G HN 0.782 nan 8.290 nan 0.000 0.545 229 T N -4.780 109.688 114.554 -0.143 0.000 2.901 229 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 229 T C 0.631 175.244 174.700 -0.144 0.000 1.084 229 T CA -0.553 61.444 62.100 -0.173 0.000 1.008 229 T CB 1.678 70.495 68.868 -0.085 0.000 1.170 229 T HN 0.176 nan 8.240 nan 0.000 0.509 230 H N -0.241 118.820 119.070 -0.015 0.000 2.390 230 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 230 H C 2.356 177.678 175.328 -0.008 0.000 1.106 230 H CA 2.180 58.225 56.048 -0.005 0.000 1.297 230 H CB 0.110 29.874 29.762 0.003 0.000 1.375 230 H HN 0.673 nan 8.280 nan 0.000 0.509 231 Q N 0.757 120.617 119.800 0.100 0.000 2.123 231 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 231 Q C 2.413 178.423 176.000 0.017 0.000 0.966 231 Q CA 1.693 57.527 55.803 0.052 0.000 0.845 231 Q CB -0.056 28.705 28.738 0.037 0.000 0.907 231 Q HN 0.452 nan 8.270 nan 0.000 0.439 232 S N -0.559 115.134 115.700 -0.012 0.000 2.423 232 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 232 S C 1.856 176.430 174.600 -0.045 0.000 1.014 232 S CA 0.869 59.043 58.200 -0.043 0.000 0.965 232 S CB -0.416 62.737 63.200 -0.078 0.000 0.785 232 S HN 0.471 nan 8.310 nan 0.000 0.495 233 L N 0.726 121.934 121.223 -0.024 0.000 2.141 233 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 233 L C 2.511 179.387 176.870 0.010 0.000 1.094 233 L CA 0.941 55.772 54.840 -0.014 0.000 0.763 233 L CB -0.506 41.560 42.059 0.011 0.000 0.908 233 L HN 0.328 nan 8.230 nan 0.000 0.437 234 I N -0.245 120.341 120.570 0.027 0.000 2.226 234 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 234 I C 2.270 178.401 176.117 0.025 0.000 1.100 234 I CA 1.420 62.740 61.300 0.033 0.000 1.374 234 I CB -0.300 37.721 38.000 0.035 0.000 1.057 234 I HN 0.330 nan 8.210 nan 0.000 0.413 235 E N 1.051 121.259 120.200 0.014 0.000 2.107 235 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 235 E C 2.358 178.976 176.600 0.030 0.000 0.982 235 E CA 1.108 57.523 56.400 0.025 0.000 0.809 235 E CB -0.131 29.576 29.700 0.013 0.000 0.756 235 E HN 0.480 nan 8.360 nan 0.000 0.459 236 A N 1.055 123.859 122.820 -0.026 0.000 1.865 236 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 236 A C 2.360 179.948 177.584 0.006 0.000 1.191 236 A CA 1.822 53.820 52.037 -0.065 0.000 0.623 236 A CB -0.628 18.294 19.000 -0.130 0.000 0.826 236 A HN 0.133 nan 8.150 nan 0.000 0.444 237 S N 0.025 115.737 115.700 0.019 0.000 2.359 237 S HA -0.196 4.273 4.470 -0.000 0.000 0.224 237 S C 2.033 176.636 174.600 0.005 0.000 1.035 237 S CA 1.291 59.530 58.200 0.064 0.000 1.018 237 S CB -0.567 62.693 63.200 0.100 0.000 0.876 237 S HN 0.790 nan 8.310 nan 0.000 0.448 238 N N 0.129 118.830 118.700 0.003 0.000 2.244 238 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 238 N C 1.683 177.154 175.510 -0.065 0.000 1.016 238 N CA 0.853 53.870 53.050 -0.056 0.000 0.866 238 N CB -0.224 38.254 38.487 -0.016 0.000 0.980 238 N HN 0.408 nan 8.380 nan 0.000 0.430 239 F N 1.560 121.431 119.950 -0.132 0.000 2.084 239 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 239 F C 2.255 177.936 175.800 -0.197 0.000 1.111 239 F CA 0.975 58.890 58.000 -0.142 0.000 1.224 239 F CB -0.128 38.809 39.000 -0.105 0.000 0.991 239 F HN -0.049 nan 8.300 nan 0.000 0.471 240 I N 0.857 121.482 120.570 0.092 0.000 2.208 240 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 240 I C 2.741 178.726 176.117 -0.219 0.000 1.097 240 I CA 1.550 62.849 61.300 -0.001 0.000 1.363 240 I CB -2.202 35.896 38.000 0.163 0.000 1.051 240 I HN 0.245 nan 8.210 nan 0.000 0.413 241 A N 0.091 122.613 122.820 -0.497 0.000 1.902 241 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 241 A C 2.441 179.749 177.584 -0.461 0.000 1.181 241 A CA 2.324 53.792 52.037 -0.948 0.000 0.623 241 A CB -1.094 17.105 19.000 -1.335 0.000 0.818 241 A HN 0.402 nan 8.150 nan 0.000 0.443 242 T N 0.615 114.956 114.554 -0.355 0.000 2.720 242 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 242 T C 1.797 176.341 174.700 -0.261 0.000 1.037 242 T CA 1.510 63.441 62.100 -0.281 0.000 1.144 242 T CB -0.325 68.366 68.868 -0.296 0.000 0.864 242 T HN 0.330 nan 8.240 nan 0.000 0.444 243 I N 1.572 121.952 120.570 -0.317 0.000 2.142 243 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 243 I C 2.411 178.455 176.117 -0.122 0.000 1.078 243 I CA 1.526 62.678 61.300 -0.247 0.000 1.343 243 I CB -1.310 36.495 38.000 -0.324 0.000 1.046 243 I HN 0.418 nan 8.210 nan 0.000 0.405 244 E N 0.529 120.668 120.200 -0.102 0.000 2.047 244 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 244 E C 2.000 178.590 176.600 -0.017 0.000 0.987 244 E CA 0.898 57.284 56.400 -0.024 0.000 0.799 244 E CB -0.066 29.664 29.700 0.051 0.000 0.752 244 E HN 0.402 nan 8.360 nan 0.000 0.449 245 E N 0.707 120.878 120.200 -0.048 0.000 2.153 245 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 245 E C 1.884 178.471 176.600 -0.021 0.000 0.988 245 E CA 0.572 56.960 56.400 -0.020 0.000 0.811 245 E CB -0.180 29.501 29.700 -0.031 0.000 0.746 245 E HN 0.066 nan 8.360 nan 0.000 0.466 246 R N 0.742 121.215 120.500 -0.044 0.000 2.066 246 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 246 R C 1.980 178.276 176.300 -0.006 0.000 1.131 246 R CA 1.357 57.438 56.100 -0.032 0.000 0.955 246 R CB -0.106 30.162 30.300 -0.052 0.000 0.851 246 R HN 0.314 nan 8.270 nan 0.000 0.432 247 Q N -1.203 118.599 119.800 0.003 0.000 2.378 247 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 247 Q C 0.903 176.934 176.000 0.052 0.000 0.954 247 Q CA 0.623 56.445 55.803 0.031 0.000 0.901 247 Q CB 0.255 29.021 28.738 0.047 0.000 0.981 247 Q HN 0.585 nan 8.270 nan 0.000 0.483 248 G N 1.310 110.142 108.800 0.052 0.000 2.258 248 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.274 248 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.274 248 G C -0.174 174.816 174.900 0.150 0.000 1.021 248 G CA 0.459 45.611 45.100 0.087 0.000 0.798 248 G HN 0.213 nan 8.290 nan 0.000 0.507 249 L N -1.581 119.711 121.223 0.114 0.000 2.309 249 L HA 0.631 4.971 4.340 -0.000 0.000 0.261 249 L C 0.411 177.282 176.870 0.001 0.000 1.021 249 L CA -1.244 53.698 54.840 0.170 0.000 0.823 249 L CB 1.832 43.995 42.059 0.174 0.000 1.366 249 L HN -0.042 nan 8.230 nan 0.000 0.423 250 K N 0.478 120.826 120.400 -0.087 0.000 2.098 250 K HA 0.597 4.917 4.320 -0.000 0.000 0.258 250 K C -1.162 175.458 176.600 0.033 0.000 0.973 250 K CA -0.764 55.429 56.287 -0.155 0.000 0.898 250 K CB 2.335 34.564 32.500 -0.451 0.000 1.057 250 K HN 0.184 nan 8.250 nan 0.000 0.447 251 V N 1.689 121.654 119.914 0.085 0.000 2.427 251 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 251 V C 0.176 176.339 176.094 0.115 0.000 1.034 251 V CA -0.395 62.013 62.300 0.180 0.000 0.893 251 V CB 1.198 33.191 31.823 0.284 0.000 0.982 251 V HN 0.989 nan 8.190 nan 0.000 0.452 252 S N 1.664 117.428 115.700 0.106 0.000 3.682 252 S HA -0.197 4.273 4.470 -0.000 0.000 0.354 252 S C 0.345 174.895 174.600 -0.082 0.000 1.034 252 S CA 0.651 58.850 58.200 -0.002 0.000 1.084 252 S CB -1.278 61.882 63.200 -0.066 0.000 0.903 252 S HN 1.074 nan 8.310 nan 0.000 0.470 253 C N 2.214 121.490 119.300 -0.040 0.000 2.383 253 C HA 0.378 4.838 4.460 -0.000 0.000 0.350 253 C C -0.250 174.631 174.990 -0.181 0.000 1.173 253 C CA -2.000 56.993 59.018 -0.043 0.000 1.645 253 C CB -0.344 27.381 27.740 -0.025 0.000 2.221 253 C HN 0.379 nan 8.230 nan 0.000 0.528 254 P HA -0.146 nan 4.420 nan 0.000 0.216 254 P C 1.188 178.108 177.300 -0.633 0.000 1.153 254 P CA 1.703 64.435 63.100 -0.612 0.000 0.858 254 P CB 0.202 31.192 31.700 -1.183 0.000 0.789 255 E N -0.599 119.165 120.200 -0.727 0.000 2.106 255 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 255 E C 2.060 178.560 176.600 -0.165 0.000 0.984 255 E CA 1.042 57.145 56.400 -0.496 0.000 0.806 255 E CB -0.545 28.991 29.700 -0.275 0.000 0.750 255 E HN 0.416 nan 8.360 nan 0.000 0.458 256 E N 0.679 120.819 120.200 -0.099 0.000 2.051 256 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 256 E C 1.973 178.568 176.600 -0.007 0.000 0.991 256 E CA 1.121 57.530 56.400 0.014 0.000 0.799 256 E CB -0.089 29.655 29.700 0.074 0.000 0.748 256 E HN 0.242 nan 8.360 nan 0.000 0.449 257 I N 0.875 121.387 120.570 -0.096 0.000 2.252 257 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 257 I C 2.580 178.534 176.117 -0.272 0.000 1.102 257 I CA 0.928 62.137 61.300 -0.153 0.000 1.385 257 I CB -0.347 37.566 38.000 -0.144 0.000 1.064 257 I HN 0.227 nan 8.210 nan 0.000 0.414 258 A N 0.640 123.334 122.820 -0.211 0.000 1.908 258 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 258 A C 2.216 179.746 177.584 -0.090 0.000 1.181 258 A CA 1.713 53.641 52.037 -0.181 0.000 0.627 258 A CB -0.949 18.136 19.000 0.141 0.000 0.818 258 A HN 0.468 nan 8.150 nan 0.000 0.445 259 F N 0.692 120.553 119.950 -0.148 0.000 2.163 259 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 259 F C 2.336 178.060 175.800 -0.127 0.000 1.094 259 F CA 1.425 59.368 58.000 -0.094 0.000 1.290 259 F CB -0.164 38.791 39.000 -0.076 0.000 1.017 259 F HN 0.096 nan 8.300 nan 0.000 0.483 260 R N 0.456 120.803 120.500 -0.255 0.000 2.189 260 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 260 R C 1.719 177.826 176.300 -0.322 0.000 1.074 260 R CA 0.922 56.819 56.100 -0.338 0.000 0.991 260 R CB -0.475 29.710 30.300 -0.192 0.000 0.883 260 R HN 0.359 nan 8.270 nan 0.000 0.457 261 K N -0.391 119.779 120.400 -0.383 0.000 2.393 261 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 261 K C 0.774 177.253 176.600 -0.200 0.000 1.026 261 K CA 0.561 56.610 56.287 -0.397 0.000 1.064 261 K CB 0.699 32.712 32.500 -0.812 0.000 0.833 261 K HN 0.318 nan 8.250 nan 0.000 0.521 262 G N 1.285 109.998 108.800 -0.146 0.000 2.143 262 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.249 262 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.249 262 G C 0.591 175.649 174.900 0.263 0.000 0.981 262 G CA -0.051 45.071 45.100 0.036 0.000 0.665 262 G HN 0.188 nan 8.290 nan 0.000 0.528 263 F N 0.628 120.614 119.950 0.059 0.000 2.171 263 F HA 0.247 4.774 4.527 -0.000 0.000 0.300 263 F C 1.947 177.818 175.800 0.118 0.000 1.090 263 F CA 0.842 58.895 58.000 0.087 0.000 1.293 263 F CB -0.437 38.624 39.000 0.102 0.000 1.013 263 F HN 0.561 nan 8.300 nan 0.000 0.486 264 I N -2.128 118.649 120.570 0.345 0.000 3.074 264 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 264 I C -1.197 175.115 176.117 0.325 0.000 1.153 264 I CA -1.226 60.247 61.300 0.287 0.000 0.993 264 I CB 2.509 40.681 38.000 0.287 0.000 1.237 264 I HN -0.125 nan 8.210 nan 0.000 0.443 265 D N 2.393 122.956 120.400 0.272 0.000 2.506 265 D HA 0.415 5.055 4.640 -0.000 0.000 0.254 265 D C 1.050 177.489 176.300 0.233 0.000 1.089 265 D CA -0.723 53.473 54.000 0.326 0.000 1.050 265 D CB 1.291 42.206 40.800 0.191 0.000 1.221 265 D HN 0.355 nan 8.370 nan 0.000 0.589 266 V N -0.519 119.544 119.914 0.248 0.000 2.250 266 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 266 V C 2.232 178.253 176.094 -0.121 0.000 1.060 266 V CA 2.281 64.520 62.300 -0.101 0.000 1.030 266 V CB -1.158 30.660 31.823 -0.008 0.000 0.643 266 V HN 0.560 nan 8.190 nan 0.000 0.445 267 E N 0.128 120.321 120.200 -0.012 0.000 2.130 267 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 267 E C 2.212 178.817 176.600 0.008 0.000 0.998 267 E CA 1.802 58.202 56.400 0.001 0.000 0.806 267 E CB -0.427 29.292 29.700 0.030 0.000 0.738 267 E HN 0.760 nan 8.360 nan 0.000 0.459 268 Q N -0.351 119.465 119.800 0.028 0.000 2.119 268 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 268 Q C 1.940 177.955 176.000 0.025 0.000 0.972 268 Q CA 1.351 57.187 55.803 0.055 0.000 0.847 268 Q CB -0.127 28.675 28.738 0.106 0.000 0.903 268 Q HN 0.199 nan 8.270 nan 0.000 0.433 269 V N 0.816 120.678 119.914 -0.086 0.000 2.270 269 V HA -0.250 3.869 4.120 -0.000 0.000 0.245 269 V C 2.408 178.461 176.094 -0.069 0.000 1.043 269 V CA 2.227 64.432 62.300 -0.158 0.000 1.014 269 V CB -0.589 30.917 31.823 -0.529 0.000 0.645 269 V HN 0.370 nan 8.190 nan 0.000 0.447 270 R N 0.180 120.627 120.500 -0.088 0.000 2.083 270 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 270 R C 2.403 178.753 176.300 0.083 0.000 1.137 270 R CA 1.624 57.735 56.100 0.018 0.000 0.951 270 R CB -0.403 29.898 30.300 0.000 0.000 0.851 270 R HN 0.474 nan 8.270 nan 0.000 0.434 271 K N 0.573 121.008 120.400 0.058 0.000 2.211 271 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 271 K C 2.040 178.692 176.600 0.087 0.000 1.047 271 K CA 0.974 57.303 56.287 0.069 0.000 0.935 271 K CB -0.061 32.474 32.500 0.058 0.000 0.728 271 K HN 0.165 nan 8.250 nan 0.000 0.452 272 L N -0.322 120.966 121.223 0.107 0.000 2.109 272 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 272 L C 2.416 179.378 176.870 0.153 0.000 1.086 272 L CA 0.863 55.793 54.840 0.150 0.000 0.760 272 L CB -0.333 41.854 42.059 0.213 0.000 0.910 272 L HN 0.183 nan 8.230 nan 0.000 0.437 273 A N -0.512 122.397 122.820 0.147 0.000 1.935 273 A HA -0.065 4.254 4.320 -0.000 0.000 0.214 273 A C 2.302 179.951 177.584 0.108 0.000 1.178 273 A CA 0.842 52.977 52.037 0.163 0.000 0.640 273 A CB -0.604 18.530 19.000 0.223 0.000 0.825 273 A HN 0.115 nan 8.150 nan 0.000 0.447 274 V N 1.047 121.015 119.914 0.090 0.000 2.277 274 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 274 V C -0.268 175.833 176.094 0.013 0.000 1.067 274 V CA 2.690 65.006 62.300 0.027 0.000 1.047 274 V CB -1.575 30.272 31.823 0.040 0.000 0.649 274 V HN 0.482 nan 8.190 nan 0.000 0.447 275 P HA 0.030 nan 4.420 nan 0.000 0.241 275 P C 1.195 178.518 177.300 0.037 0.000 1.191 275 P CA 1.014 64.132 63.100 0.030 0.000 0.771 275 P CB 0.018 31.740 31.700 0.037 0.000 0.929 276 L N -1.577 119.682 121.223 0.060 0.000 2.766 276 L HA 0.209 4.549 4.340 -0.000 0.000 0.242 276 L C 1.768 178.680 176.870 0.070 0.000 1.136 276 L CA -0.161 54.729 54.840 0.083 0.000 0.933 276 L CB -0.044 42.105 42.059 0.150 0.000 1.241 276 L HN -0.120 nan 8.230 nan 0.000 0.522 277 I N 1.428 122.010 120.570 0.021 0.000 2.830 277 I HA -0.210 3.959 4.170 -0.000 0.000 0.263 277 I C 2.213 178.324 176.117 -0.011 0.000 1.230 277 I CA 1.146 62.434 61.300 -0.020 0.000 1.480 277 I CB -0.181 37.742 38.000 -0.128 0.000 1.095 277 I HN 0.454 nan 8.210 nan 0.000 0.455 278 K N 1.498 121.898 120.400 -0.000 0.000 2.442 278 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 278 K C 0.470 177.082 176.600 0.020 0.000 1.042 278 K CA 0.572 56.860 56.287 0.003 0.000 0.958 278 K CB -0.285 32.216 32.500 0.002 0.000 0.766 278 K HN 0.430 nan 8.250 nan 0.000 0.474 279 N N -0.771 117.955 118.700 0.043 0.000 2.577 279 N HA 0.132 4.872 4.740 -0.000 0.000 0.285 279 N C -0.152 175.413 175.510 0.091 0.000 1.309 279 N CA -0.961 52.124 53.050 0.059 0.000 0.798 279 N CB 0.568 39.092 38.487 0.060 0.000 1.463 279 N HN -0.275 nan 8.380 nan 0.000 0.518 280 N N -0.782 117.974 118.700 0.093 0.000 2.244 280 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 280 N C 0.903 176.501 175.510 0.147 0.000 1.016 280 N CA 0.800 53.908 53.050 0.097 0.000 0.866 280 N CB -0.468 38.054 38.487 0.059 0.000 0.980 280 N HN 0.588 nan 8.380 nan 0.000 0.430 281 Y N 1.248 121.578 120.300 0.050 0.000 2.133 281 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 281 Y C 2.425 178.417 175.900 0.152 0.000 1.134 281 Y CA 1.867 60.017 58.100 0.083 0.000 1.133 281 Y CB -0.567 37.923 38.460 0.050 0.000 0.987 281 Y HN 0.034 nan 8.280 nan 0.000 0.502 282 G N -0.593 108.407 108.800 0.334 0.000 2.440 282 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 282 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 282 G C 1.413 176.416 174.900 0.171 0.000 1.154 282 G CA 1.026 46.267 45.100 0.236 0.000 0.767 282 G HN 0.462 nan 8.290 nan 0.000 0.552 283 Q N -1.047 118.838 119.800 0.140 0.000 2.112 283 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 283 Q C 2.228 178.320 176.000 0.153 0.000 0.987 283 Q CA 1.774 57.652 55.803 0.124 0.000 0.858 283 Q CB -0.343 28.452 28.738 0.095 0.000 0.905 283 Q HN 0.653 nan 8.270 nan 0.000 0.420 284 Y N 0.828 121.128 120.300 0.000 0.000 2.181 284 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 284 Y C 1.727 177.594 175.900 -0.054 0.000 1.146 284 Y CA 1.349 59.415 58.100 -0.056 0.000 1.164 284 Y CB -0.103 38.255 38.460 -0.170 0.000 0.982 284 Y HN 0.036 nan 8.280 nan 0.000 0.515 285 L N -1.317 119.931 121.223 0.042 0.000 2.042 285 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 285 L C 2.277 179.110 176.870 -0.062 0.000 1.076 285 L CA 1.973 56.794 54.840 -0.031 0.000 0.749 285 L CB -0.964 41.154 42.059 0.099 0.000 0.893 285 L HN 0.293 nan 8.230 nan 0.000 0.432 286 Y N 0.951 121.195 120.300 -0.092 0.000 2.200 286 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 286 Y C 2.599 178.423 175.900 -0.126 0.000 1.137 286 Y CA 1.475 59.520 58.100 -0.093 0.000 1.163 286 Y CB -0.023 38.413 38.460 -0.039 0.000 0.988 286 Y HN -0.020 nan 8.280 nan 0.000 0.518 287 K N -0.312 120.068 120.400 -0.035 0.000 2.147 287 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 287 K C 2.140 178.602 176.600 -0.230 0.000 1.049 287 K CA 1.606 57.818 56.287 -0.126 0.000 0.936 287 K CB -0.243 32.206 32.500 -0.086 0.000 0.722 287 K HN 0.384 nan 8.250 nan 0.000 0.446 288 M N 0.733 120.146 119.600 -0.311 0.000 2.088 288 M HA -0.221 4.259 4.480 -0.000 0.000 0.256 288 M C 2.009 178.202 176.300 -0.180 0.000 1.071 288 M CA 2.304 57.443 55.300 -0.269 0.000 1.097 288 M CB -0.374 32.038 32.600 -0.313 0.000 1.315 288 M HN 0.212 nan 8.290 nan 0.000 0.406 289 T N -2.385 111.980 114.554 -0.315 0.000 3.228 289 T HA -0.027 4.323 4.350 -0.000 0.000 0.261 289 T C 1.371 175.941 174.700 -0.216 0.000 1.171 289 T CA 0.990 62.910 62.100 -0.299 0.000 1.056 289 T CB -0.182 68.421 68.868 -0.443 0.000 0.938 289 T HN 0.461 nan 8.240 nan 0.000 0.539 290 K N -0.513 119.775 120.400 -0.186 0.000 2.424 290 K HA 0.301 4.621 4.320 -0.000 0.000 0.200 290 K C -0.464 176.095 176.600 -0.069 0.000 1.279 290 K CA 0.107 56.312 56.287 -0.138 0.000 0.918 290 K CB 0.733 33.138 32.500 -0.159 0.000 1.287 290 K HN 0.263 nan 8.250 nan 0.000 0.502 291 D N 0.000 120.363 120.400 -0.062 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 291 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683