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 1h5r_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 0.000 176.585 176.600 -0.024 0.000 0.988 2 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 3 M N 2.902 122.482 119.600 -0.033 0.000 2.245 3 M HA 0.156 4.636 4.480 -0.000 0.000 0.344 3 M C 0.645 176.930 176.300 -0.025 0.000 1.170 3 M CA 0.231 55.510 55.300 -0.035 0.000 1.135 3 M CB 0.422 32.996 32.600 -0.042 0.000 1.574 3 M HN 0.092 nan 8.290 nan 0.000 0.452 4 R N 2.246 122.745 120.500 -0.001 0.000 2.679 4 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 4 R C -0.579 175.742 176.300 0.034 0.000 1.076 4 R CA 0.106 56.220 56.100 0.023 0.000 1.160 4 R CB 0.774 31.112 30.300 0.064 0.000 1.054 4 R HN 0.602 nan 8.270 nan 0.000 0.507 5 K N -0.120 120.304 120.400 0.040 0.000 2.203 5 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 5 K C -0.334 176.372 176.600 0.176 0.000 0.944 5 K CA -0.689 55.647 56.287 0.081 0.000 0.829 5 K CB 2.232 34.647 32.500 -0.141 0.000 1.125 5 K HN 0.725 nan 8.250 nan 0.000 0.430 6 G N 1.463 110.426 108.800 0.272 0.000 2.696 6 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 6 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 6 G C -1.337 173.649 174.900 0.143 0.000 1.398 6 G CA -0.637 44.561 45.100 0.164 0.000 0.920 6 G HN 0.444 nan 8.290 nan 0.000 0.492 7 I N 0.960 121.559 120.570 0.048 0.000 2.474 7 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 7 I C -0.470 175.582 176.117 -0.108 0.000 1.005 7 I CA -0.798 60.452 61.300 -0.084 0.000 1.113 7 I CB 2.260 40.194 38.000 -0.110 0.000 1.289 7 I HN 0.201 nan 8.210 nan 0.000 0.436 8 I N 6.378 126.851 120.570 -0.161 0.000 2.362 8 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 8 I C -0.832 175.181 176.117 -0.173 0.000 0.994 8 I CA -0.791 60.423 61.300 -0.144 0.000 1.158 8 I CB 1.664 39.573 38.000 -0.151 0.000 1.315 8 I HN 0.250 nan 8.210 nan 0.000 0.451 9 L N 6.995 128.140 121.223 -0.132 0.000 2.282 9 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 9 L C 0.492 177.293 176.870 -0.116 0.000 1.075 9 L CA -0.089 54.675 54.840 -0.126 0.000 0.839 9 L CB 0.611 42.615 42.059 -0.093 0.000 1.219 9 L HN 0.725 nan 8.230 nan 0.000 0.434 10 A N 3.606 126.324 122.820 -0.170 0.000 2.956 10 A HA 0.710 5.030 4.320 -0.000 0.000 0.294 10 A C 0.614 178.150 177.584 -0.080 0.000 0.993 10 A CA 0.171 52.083 52.037 -0.208 0.000 1.032 10 A CB -0.118 18.534 19.000 -0.579 0.000 1.129 10 A HN 0.725 nan 8.150 nan 0.000 0.505 11 G N -0.412 108.377 108.800 -0.018 0.000 3.410 11 G HA2 0.696 4.656 3.960 -0.000 0.000 0.189 11 G HA3 0.696 4.656 3.960 -0.000 0.000 0.189 11 G C 0.697 175.627 174.900 0.051 0.000 1.404 11 G CA -0.104 45.019 45.100 0.039 0.000 0.898 11 G HN 1.825 nan 8.290 nan 0.000 0.650 12 G N -1.543 107.279 108.800 0.036 0.000 2.814 12 G HA2 0.177 4.136 3.960 -0.000 0.000 0.677 12 G HA3 0.177 4.136 3.960 -0.000 0.000 0.677 12 G C 0.882 175.808 174.900 0.043 0.000 1.429 12 G CA 0.718 45.835 45.100 0.029 0.000 0.868 12 G HN 1.816 nan 8.290 nan 0.000 0.553 13 S N -0.844 114.869 115.700 0.022 0.000 2.503 13 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 13 S C 2.240 176.854 174.600 0.024 0.000 1.003 13 S CA 1.276 59.503 58.200 0.045 0.000 0.910 13 S CB 0.391 63.610 63.200 0.031 0.000 0.790 13 S HN 2.887 nan 8.310 nan 0.000 0.514 14 G N 1.210 109.982 108.800 -0.048 0.000 2.249 14 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 14 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 14 G C 0.614 175.299 174.900 -0.358 0.000 1.036 14 G CA 0.700 45.744 45.100 -0.093 0.000 0.824 14 G HN 0.493 nan 8.290 nan 0.000 0.504 15 T N 0.023 114.231 114.554 -0.575 0.000 2.759 15 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 15 T C 2.503 176.803 174.700 -0.666 0.000 1.042 15 T CA 1.459 62.910 62.100 -1.082 0.000 1.140 15 T CB -0.145 68.382 68.868 -0.568 0.000 0.864 15 T HN 0.395 nan 8.240 nan 0.000 0.455 16 R N 0.715 121.005 120.500 -0.349 0.000 2.280 16 R HA 0.164 4.504 4.340 -0.000 0.000 0.207 16 R C 1.565 177.733 176.300 -0.220 0.000 1.043 16 R CA 0.529 56.491 56.100 -0.230 0.000 1.006 16 R CB -0.450 29.741 30.300 -0.182 0.000 0.885 16 R HN 0.429 nan 8.270 nan 0.000 0.467 17 L N -0.356 120.758 121.223 -0.182 0.000 2.769 17 L HA 0.219 4.558 4.340 -0.000 0.000 0.240 17 L C 0.347 177.383 176.870 0.277 0.000 1.163 17 L CA -0.310 54.483 54.840 -0.080 0.000 0.962 17 L CB -0.091 41.946 42.059 -0.036 0.000 1.258 17 L HN 0.045 nan 8.230 nan 0.000 0.513 18 Y N 2.130 122.489 120.300 0.098 0.000 2.578 18 Y HA 0.000 4.550 4.550 -0.000 0.000 0.339 18 Y C -0.829 175.156 175.900 0.140 0.000 1.231 18 Y CA -1.533 56.626 58.100 0.098 0.000 1.461 18 Y CB 0.521 39.014 38.460 0.055 0.000 1.323 18 Y HN 0.035 nan 8.280 nan 0.000 0.590 19 P HA -0.015 nan 4.420 nan 0.000 0.255 19 P C 1.109 178.470 177.300 0.101 0.000 1.248 19 P CA 0.377 63.538 63.100 0.101 0.000 0.807 19 P CB 0.173 31.872 31.700 -0.001 0.000 1.150 20 V N 1.511 121.522 119.914 0.161 0.000 2.278 20 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 20 V C 2.392 178.570 176.094 0.140 0.000 1.062 20 V CA 2.908 65.286 62.300 0.131 0.000 1.038 20 V CB -1.879 30.062 31.823 0.196 0.000 0.646 20 V HN 0.340 nan 8.190 nan 0.000 0.447 21 T N -2.560 112.132 114.554 0.230 0.000 3.129 21 T HA 0.107 4.456 4.350 -0.000 0.000 0.251 21 T C 1.420 176.237 174.700 0.195 0.000 1.117 21 T CA 0.368 62.599 62.100 0.220 0.000 1.034 21 T CB -0.127 68.892 68.868 0.252 0.000 0.968 21 T HN 0.413 nan 8.240 nan 0.000 0.526 22 M N 0.802 120.435 119.600 0.055 0.000 2.349 22 M HA 0.235 4.715 4.480 -0.000 0.000 0.266 22 M C 2.723 178.997 176.300 -0.043 0.000 1.076 22 M CA 1.259 56.486 55.300 -0.121 0.000 1.126 22 M CB -0.645 31.772 32.600 -0.304 0.000 1.392 22 M HN 0.431 nan 8.290 nan 0.000 0.440 23 A N 0.252 123.066 122.820 -0.010 0.000 1.903 23 A HA 0.232 4.551 4.320 -0.000 0.000 0.213 23 A C 1.148 178.731 177.584 -0.001 0.000 1.185 23 A CA 0.724 52.754 52.037 -0.011 0.000 0.628 23 A CB 0.090 19.083 19.000 -0.010 0.000 0.830 23 A HN 0.304 nan 8.150 nan 0.000 0.446 24 V N -0.635 119.294 119.914 0.024 0.000 2.971 24 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 24 V C -0.052 176.073 176.094 0.051 0.000 1.130 24 V CA -0.289 62.021 62.300 0.016 0.000 0.964 24 V CB 1.868 33.697 31.823 0.011 0.000 1.029 24 V HN 0.410 nan 8.190 nan 0.000 0.427 25 S N 4.119 119.843 115.700 0.040 0.000 2.558 25 S HA 0.058 4.528 4.470 -0.000 0.000 0.293 25 S C 1.233 175.913 174.600 0.134 0.000 1.292 25 S CA 0.949 59.215 58.200 0.110 0.000 1.063 25 S CB 0.531 63.815 63.200 0.139 0.000 0.831 25 S HN 0.982 nan 8.310 nan 0.000 0.499 26 K N 2.842 123.329 120.400 0.145 0.000 2.063 26 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 26 K C 1.548 178.239 176.600 0.152 0.000 1.048 26 K CA 1.833 58.193 56.287 0.122 0.000 0.928 26 K CB -0.188 32.367 32.500 0.092 0.000 0.713 26 K HN 0.681 nan 8.250 nan 0.000 0.442 27 Q N 0.227 120.164 119.800 0.228 0.000 2.482 27 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 27 Q C 1.130 177.357 176.000 0.378 0.000 0.961 27 Q CA 0.510 56.486 55.803 0.289 0.000 0.945 27 Q CB 0.291 29.174 28.738 0.242 0.000 1.012 27 Q HN 0.338 nan 8.270 nan 0.000 0.515 28 L N -0.542 120.835 121.223 0.257 0.000 2.693 28 L HA 0.232 4.572 4.340 -0.000 0.000 0.235 28 L C -0.031 176.881 176.870 0.070 0.000 1.127 28 L CA -0.253 54.658 54.840 0.120 0.000 0.914 28 L CB 0.262 42.286 42.059 -0.057 0.000 1.193 28 L HN 0.164 nan 8.230 nan 0.000 0.502 29 L N 1.843 123.120 121.223 0.091 0.000 2.483 29 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 29 L C -1.947 174.964 176.870 0.069 0.000 1.220 29 L CA -1.536 53.345 54.840 0.067 0.000 0.833 29 L CB -0.116 41.988 42.059 0.075 0.000 1.102 29 L HN -0.149 nan 8.230 nan 0.000 0.490 30 P HA 0.183 nan 4.420 nan 0.000 0.279 30 P C -0.869 176.487 177.300 0.093 0.000 1.239 30 P CA -0.224 62.912 63.100 0.059 0.000 0.789 30 P CB 1.177 32.893 31.700 0.026 0.000 0.933 31 I N 5.325 125.987 120.570 0.153 0.000 2.412 31 I HA 0.118 4.288 4.170 -0.000 0.000 0.279 31 I C 0.867 177.151 176.117 0.277 0.000 1.063 31 I CA -0.318 61.061 61.300 0.131 0.000 1.193 31 I CB -0.802 37.156 38.000 -0.070 0.000 1.370 31 I HN 0.529 nan 8.210 nan 0.000 0.479 32 Y N 5.332 125.674 120.300 0.069 0.000 2.820 32 Y HA -0.445 4.105 4.550 -0.000 0.000 0.471 32 Y C 0.992 176.935 175.900 0.072 0.000 1.152 32 Y CA 2.261 60.403 58.100 0.070 0.000 2.705 32 Y CB -0.866 37.643 38.460 0.083 0.000 1.167 32 Y HN 0.651 nan 8.280 nan 0.000 0.617 33 D N 1.582 121.860 120.400 -0.202 0.000 2.431 33 D HA 0.289 4.929 4.640 -0.000 0.000 0.213 33 D C -0.189 176.047 176.300 -0.107 0.000 1.130 33 D CA 0.288 54.074 54.000 -0.357 0.000 0.834 33 D CB 0.375 40.846 40.800 -0.549 0.000 0.985 33 D HN 0.516 nan 8.370 nan 0.000 0.504 34 K N -0.102 120.279 120.400 -0.032 0.000 2.556 34 K HA 0.473 4.793 4.320 -0.000 0.000 0.274 34 K C -3.039 173.477 176.600 -0.139 0.000 0.966 34 K CA -1.984 54.184 56.287 -0.198 0.000 0.865 34 K CB 2.387 34.764 32.500 -0.205 0.000 1.444 34 K HN -0.243 nan 8.250 nan 0.000 0.433 35 P HA 0.045 nan 4.420 nan 0.000 0.269 35 P C 0.419 177.799 177.300 0.134 0.000 1.215 35 P CA -0.122 62.916 63.100 -0.105 0.000 0.780 35 P CB 0.508 32.113 31.700 -0.159 0.000 0.898 36 M N 2.957 122.696 119.600 0.231 0.000 2.106 36 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 36 M C 1.692 178.229 176.300 0.394 0.000 1.068 36 M CA 1.949 57.448 55.300 0.332 0.000 1.100 36 M CB -0.486 32.234 32.600 0.199 0.000 1.351 36 M HN 0.319 nan 8.290 nan 0.000 0.404 37 I N -0.115 120.662 120.570 0.345 0.000 2.530 37 I HA -0.317 3.853 4.170 -0.000 0.000 0.257 37 I C 1.407 177.753 176.117 0.383 0.000 1.179 37 I CA 1.094 62.584 61.300 0.316 0.000 1.440 37 I CB -0.177 38.017 38.000 0.322 0.000 1.087 37 I HN 0.312 nan 8.210 nan 0.000 0.440 38 Y N 0.096 120.472 120.300 0.127 0.000 2.333 38 Y HA -0.247 4.303 4.550 -0.000 0.000 0.290 38 Y C 2.115 177.943 175.900 -0.120 0.000 1.144 38 Y CA 1.144 59.228 58.100 -0.027 0.000 1.228 38 Y CB -1.206 37.149 38.460 -0.175 0.000 0.985 38 Y HN 0.275 nan 8.280 nan 0.000 0.542 39 Y N -0.186 120.253 120.300 0.232 0.000 2.153 39 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 39 Y C -0.095 175.844 175.900 0.064 0.000 1.127 39 Y CA 1.250 59.434 58.100 0.140 0.000 1.131 39 Y CB -1.968 36.563 38.460 0.117 0.000 0.995 39 Y HN 0.066 nan 8.280 nan 0.000 0.505 40 P HA -0.148 nan 4.420 nan 0.000 0.217 40 P C 1.809 179.129 177.300 0.034 0.000 1.151 40 P CA 1.137 64.259 63.100 0.036 0.000 0.828 40 P CB -0.053 31.654 31.700 0.011 0.000 0.788 41 L N 0.195 121.455 121.223 0.061 0.000 2.012 41 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 41 L C 2.240 179.137 176.870 0.044 0.000 1.073 41 L CA 2.141 57.010 54.840 0.048 0.000 0.748 41 L CB -1.517 40.580 42.059 0.062 0.000 0.891 41 L HN -0.157 nan 8.230 nan 0.000 0.431 42 S N -0.914 114.802 115.700 0.026 0.000 2.382 42 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 42 S C 1.787 176.424 174.600 0.062 0.000 1.027 42 S CA 1.642 59.856 58.200 0.024 0.000 0.991 42 S CB -0.655 62.546 63.200 0.003 0.000 0.823 42 S HN 0.632 nan 8.310 nan 0.000 0.469 43 T N 3.063 117.657 114.554 0.067 0.000 2.684 43 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 43 T C 1.741 176.489 174.700 0.079 0.000 1.036 43 T CA 1.043 63.184 62.100 0.068 0.000 1.148 43 T CB -0.477 68.398 68.868 0.012 0.000 0.863 43 T HN 0.271 nan 8.240 nan 0.000 0.436 44 L N 0.150 121.410 121.223 0.061 0.000 2.046 44 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 44 L C 2.727 179.682 176.870 0.142 0.000 1.077 44 L CA 1.416 56.308 54.840 0.086 0.000 0.747 44 L CB -0.587 41.503 42.059 0.050 0.000 0.896 44 L HN 0.323 nan 8.230 nan 0.000 0.432 45 M N -0.506 119.185 119.600 0.152 0.000 2.117 45 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 45 M C 2.275 178.700 176.300 0.208 0.000 1.065 45 M CA 1.763 57.209 55.300 0.244 0.000 1.114 45 M CB -0.380 32.352 32.600 0.220 0.000 1.361 45 M HN 0.219 nan 8.290 nan 0.000 0.408 46 L N -0.353 120.942 121.223 0.120 0.000 2.191 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 46 L C 2.461 179.394 176.870 0.104 0.000 1.103 46 L CA 0.764 55.653 54.840 0.081 0.000 0.769 46 L CB -0.697 41.397 42.059 0.058 0.000 0.908 46 L HN 0.273 nan 8.230 nan 0.000 0.438 47 A N -0.388 122.520 122.820 0.147 0.000 2.238 47 A HA 0.298 4.618 4.320 -0.000 0.000 0.208 47 A C 1.721 179.408 177.584 0.172 0.000 1.177 47 A CA 0.690 52.828 52.037 0.169 0.000 0.804 47 A CB -0.545 18.630 19.000 0.291 0.000 0.823 47 A HN 0.513 nan 8.150 nan 0.000 0.482 48 G N -0.903 108.019 108.800 0.203 0.000 2.136 48 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 48 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 48 G C 0.029 175.031 174.900 0.170 0.000 0.989 48 G CA 0.232 45.470 45.100 0.231 0.000 0.682 48 G HN 0.472 nan 8.290 nan 0.000 0.522 49 I N -0.022 120.648 120.570 0.167 0.000 2.315 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 49 I C 1.387 177.538 176.117 0.055 0.000 1.006 49 I CA -0.546 60.819 61.300 0.108 0.000 1.265 49 I CB 1.338 39.416 38.000 0.130 0.000 1.387 49 I HN 0.090 nan 8.210 nan 0.000 0.475 50 R N 2.054 122.539 120.500 -0.025 0.000 2.453 50 R HA 0.103 4.443 4.340 -0.000 0.000 0.233 50 R C -0.342 175.944 176.300 -0.024 0.000 0.895 50 R CA -0.175 55.859 56.100 -0.109 0.000 1.028 50 R CB 0.456 30.554 30.300 -0.336 0.000 1.255 50 R HN 0.482 nan 8.270 nan 0.000 0.571 51 D N 1.183 121.609 120.400 0.042 0.000 2.427 51 D HA 0.330 4.970 4.640 -0.000 0.000 0.226 51 D C -0.909 175.557 176.300 0.277 0.000 1.076 51 D CA -0.140 53.940 54.000 0.134 0.000 0.849 51 D CB 0.530 41.395 40.800 0.108 0.000 1.052 51 D HN 0.006 nan 8.370 nan 0.000 0.515 52 I N 3.213 123.865 120.570 0.136 0.000 2.545 52 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 52 I C -0.965 174.932 176.117 -0.367 0.000 1.040 52 I CA -1.307 59.988 61.300 -0.008 0.000 1.068 52 I CB 2.229 40.199 38.000 -0.049 0.000 1.251 52 I HN 0.219 nan 8.210 nan 0.000 0.424 53 L N 7.672 128.506 121.223 -0.649 0.000 2.305 53 L HA 0.605 4.944 4.340 -0.000 0.000 0.284 53 L C -0.926 175.620 176.870 -0.539 0.000 1.013 53 L CA -0.044 54.266 54.840 -0.883 0.000 0.819 53 L CB 1.102 42.347 42.059 -1.357 0.000 1.227 53 L HN 0.385 nan 8.230 nan 0.000 0.417 54 I N 6.332 126.565 120.570 -0.562 0.000 2.331 54 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 54 I C -0.319 175.648 176.117 -0.251 0.000 0.998 54 I CA -0.191 60.870 61.300 -0.398 0.000 1.267 54 I CB 1.145 38.902 38.000 -0.405 0.000 1.386 54 I HN 0.503 nan 8.210 nan 0.000 0.476 55 I N 5.418 125.866 120.570 -0.205 0.000 2.404 55 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 55 I C 0.122 176.186 176.117 -0.089 0.000 0.992 55 I CA 0.002 61.230 61.300 -0.119 0.000 1.149 55 I CB 1.895 39.813 38.000 -0.137 0.000 1.315 55 I HN 0.586 nan 8.210 nan 0.000 0.446 56 S N 3.051 118.755 115.700 0.007 0.000 2.973 56 S HA 0.572 5.042 4.470 -0.000 0.000 0.317 56 S C -0.347 174.304 174.600 0.086 0.000 1.196 56 S CA -0.344 57.893 58.200 0.063 0.000 0.894 56 S CB 1.549 64.869 63.200 0.201 0.000 1.292 56 S HN 0.715 nan 8.310 nan 0.000 0.614 57 T N 0.365 114.989 114.554 0.117 0.000 2.816 57 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 57 T C -2.100 172.645 174.700 0.075 0.000 0.993 57 T CA -1.190 60.959 62.100 0.082 0.000 0.994 57 T CB 0.349 69.268 68.868 0.085 0.000 1.025 57 T HN 0.318 nan 8.240 nan 0.000 0.529 58 P HA -0.123 nan 4.420 nan 0.000 0.216 58 P C 1.701 179.020 177.300 0.032 0.000 1.153 58 P CA 1.198 64.320 63.100 0.036 0.000 0.858 58 P CB 0.058 31.773 31.700 0.025 0.000 0.789 59 Q N -0.771 119.049 119.800 0.034 0.000 2.123 59 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 59 Q C 1.157 177.165 176.000 0.013 0.000 0.966 59 Q CA 1.360 57.173 55.803 0.017 0.000 0.845 59 Q CB -0.153 28.592 28.738 0.012 0.000 0.907 59 Q HN 0.188 nan 8.270 nan 0.000 0.439 60 D N -1.036 119.396 120.400 0.054 0.000 2.367 60 D HA 0.005 4.645 4.640 -0.000 0.000 0.207 60 D C 1.401 177.776 176.300 0.125 0.000 1.034 60 D CA 0.473 54.494 54.000 0.035 0.000 0.861 60 D CB 0.284 41.126 40.800 0.070 0.000 0.943 60 D HN 0.202 nan 8.370 nan 0.000 0.515 61 T N 1.895 116.559 114.554 0.184 0.000 2.685 61 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 61 T C -0.834 173.904 174.700 0.063 0.000 1.034 61 T CA 1.200 63.430 62.100 0.217 0.000 1.149 61 T CB -1.076 67.879 68.868 0.145 0.000 0.860 61 T HN 0.185 nan 8.240 nan 0.000 0.449 62 P HA -0.020 nan 4.420 nan 0.000 0.218 62 P C 1.474 178.693 177.300 -0.135 0.000 1.149 62 P CA 0.923 63.961 63.100 -0.104 0.000 0.817 62 P CB 0.026 31.680 31.700 -0.078 0.000 0.785 63 R N -1.382 119.023 120.500 -0.159 0.000 2.115 63 R HA 0.042 4.382 4.340 -0.000 0.000 0.226 63 R C 2.214 178.337 176.300 -0.296 0.000 1.100 63 R CA 1.075 57.028 56.100 -0.245 0.000 0.980 63 R CB -1.779 28.338 30.300 -0.304 0.000 0.875 63 R HN 0.325 nan 8.270 nan 0.000 0.445 64 F N 1.743 121.685 119.950 -0.014 0.000 2.186 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 64 F C 2.570 178.342 175.800 -0.047 0.000 1.090 64 F CA 1.070 59.100 58.000 0.050 0.000 1.307 64 F CB -0.263 38.837 39.000 0.166 0.000 1.019 64 F HN 0.042 nan 8.300 nan 0.000 0.489 65 Q N 0.004 119.692 119.800 -0.187 0.000 2.135 65 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 65 Q C 2.221 178.098 176.000 -0.205 0.000 0.981 65 Q CA 1.919 57.411 55.803 -0.518 0.000 0.856 65 Q CB -0.346 27.991 28.738 -0.669 0.000 0.902 65 Q HN 0.531 nan 8.270 nan 0.000 0.425 66 Q N 0.428 120.143 119.800 -0.141 0.000 2.119 66 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 66 Q C 2.018 177.985 176.000 -0.054 0.000 0.972 66 Q CA 0.931 56.675 55.803 -0.099 0.000 0.847 66 Q CB -0.020 28.659 28.738 -0.098 0.000 0.903 66 Q HN 0.366 nan 8.270 nan 0.000 0.433 67 L N -0.104 121.111 121.223 -0.012 0.000 2.072 67 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 67 L C 1.573 178.483 176.870 0.067 0.000 1.079 67 L CA 1.651 56.527 54.840 0.061 0.000 0.752 67 L CB 0.051 42.193 42.059 0.139 0.000 0.906 67 L HN 0.328 nan 8.230 nan 0.000 0.436 68 L N -1.416 119.847 121.223 0.067 0.000 2.672 68 L HA 0.468 4.807 4.340 -0.000 0.000 0.236 68 L C 1.355 178.160 176.870 -0.108 0.000 1.092 68 L CA 0.141 54.958 54.840 -0.037 0.000 0.887 68 L CB -0.373 41.765 42.059 0.131 0.000 1.168 68 L HN 0.401 nan 8.230 nan 0.000 0.502 69 G N 2.103 110.880 108.800 -0.039 0.000 2.575 69 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 69 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 69 G C 0.287 175.225 174.900 0.063 0.000 1.264 69 G CA 0.485 45.554 45.100 -0.052 0.000 0.935 69 G HN 0.499 nan 8.290 nan 0.000 0.568 70 D N 0.105 120.513 120.400 0.014 0.000 2.340 70 D HA 0.373 5.012 4.640 -0.000 0.000 0.220 70 D C 1.890 178.186 176.300 -0.006 0.000 1.039 70 D CA 1.420 55.454 54.000 0.057 0.000 0.866 70 D CB -0.269 40.552 40.800 0.034 0.000 0.913 70 D HN 2.212 nan 8.370 nan 0.000 0.523 71 G N 0.102 108.844 108.800 -0.096 0.000 2.195 71 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.246 71 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.246 71 G C 1.316 176.172 174.900 -0.074 0.000 0.984 71 G CA 0.859 45.884 45.100 -0.126 0.000 0.633 71 G HN 0.666 nan 8.290 nan 0.000 0.525 72 S N 0.874 116.541 115.700 -0.055 0.000 2.419 72 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 72 S C 2.182 176.790 174.600 0.014 0.000 1.016 72 S CA 1.754 59.952 58.200 -0.004 0.000 0.974 72 S CB -0.326 62.872 63.200 -0.003 0.000 0.786 72 S HN 0.997 nan 8.310 nan 0.000 0.492 73 Q N 0.322 120.076 119.800 -0.076 0.000 2.234 73 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 73 Q C 0.622 176.728 176.000 0.177 0.000 0.980 73 Q CA 1.230 57.003 55.803 -0.051 0.000 0.869 73 Q CB -0.528 28.070 28.738 -0.233 0.000 0.912 73 Q HN 0.823 nan 8.270 nan 0.000 0.436 74 W N 0.029 121.378 121.300 0.082 0.000 2.818 74 W HA 0.523 5.183 4.660 -0.000 0.000 0.403 74 W C 0.664 177.284 176.519 0.169 0.000 0.991 74 W CA -0.331 57.087 57.345 0.122 0.000 1.925 74 W CB 0.027 29.549 29.460 0.103 0.000 1.166 74 W HN 0.403 nan 8.180 nan 0.000 0.605 75 G N 1.172 110.142 108.800 0.284 0.000 2.147 75 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 75 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 75 G C -0.119 174.806 174.900 0.041 0.000 1.005 75 G CA 0.105 45.309 45.100 0.172 0.000 0.713 75 G HN 0.179 nan 8.290 nan 0.000 0.515 76 L N -0.844 120.429 121.223 0.085 0.000 2.304 76 L HA 0.662 5.001 4.340 -0.000 0.000 0.268 76 L C 0.162 177.036 176.870 0.006 0.000 1.010 76 L CA -1.339 53.516 54.840 0.025 0.000 0.813 76 L CB 1.673 43.800 42.059 0.112 0.000 1.315 76 L HN 0.092 nan 8.230 nan 0.000 0.445 77 N N 1.382 120.081 118.700 -0.002 0.000 2.564 77 N HA 0.474 5.214 4.740 -0.000 0.000 0.248 77 N C -1.503 174.002 175.510 -0.009 0.000 0.986 77 N CA -0.276 52.779 53.050 0.009 0.000 0.921 77 N CB 0.585 39.091 38.487 0.032 0.000 1.136 77 N HN 0.440 nan 8.380 nan 0.000 0.509 78 L N 2.643 123.841 121.223 -0.041 0.000 2.322 78 L HA 0.555 4.894 4.340 -0.000 0.000 0.279 78 L C 0.265 177.016 176.870 -0.198 0.000 1.036 78 L CA -0.819 53.923 54.840 -0.164 0.000 0.807 78 L CB 1.550 43.509 42.059 -0.167 0.000 1.226 78 L HN 0.500 nan 8.230 nan 0.000 0.433 79 Q N 1.774 121.316 119.800 -0.430 0.000 2.683 79 Q HA 0.575 4.915 4.340 -0.000 0.000 0.302 79 Q C -1.762 173.813 176.000 -0.708 0.000 1.042 79 Q CA -0.957 54.654 55.803 -0.320 0.000 0.773 79 Q CB 2.525 31.161 28.738 -0.171 0.000 1.508 79 Q HN 0.421 nan 8.270 nan 0.000 0.459 80 Y N -0.946 119.284 120.300 -0.116 0.000 2.534 80 Y HA 0.629 5.179 4.550 -0.000 0.000 0.345 80 Y C -0.307 175.540 175.900 -0.089 0.000 1.031 80 Y CA -0.865 57.175 58.100 -0.100 0.000 1.022 80 Y CB 2.399 40.834 38.460 -0.041 0.000 1.292 80 Y HN 0.330 nan 8.280 nan 0.000 0.459 81 K N 1.316 121.741 120.400 0.042 0.000 2.527 81 K HA 0.585 4.905 4.320 -0.000 0.000 0.260 81 K C -1.623 174.995 176.600 0.029 0.000 0.937 81 K CA -0.854 55.443 56.287 0.018 0.000 0.826 81 K CB 3.069 35.544 32.500 -0.042 0.000 1.359 81 K HN 0.462 nan 8.250 nan 0.000 0.434 82 V N 2.378 122.311 119.914 0.031 0.000 2.509 82 V HA 0.218 4.338 4.120 -0.000 0.000 0.284 82 V C 0.232 176.333 176.094 0.012 0.000 1.047 82 V CA -0.475 61.844 62.300 0.032 0.000 0.952 82 V CB 1.440 33.283 31.823 0.035 0.000 0.988 82 V HN 0.632 nan 8.190 nan 0.000 0.469 83 Q N 6.557 126.363 119.800 0.010 0.000 2.368 83 Q HA 0.302 4.642 4.340 -0.000 0.000 0.256 83 Q C -1.915 174.091 176.000 0.011 0.000 0.980 83 Q CA -1.657 54.145 55.803 -0.001 0.000 0.887 83 Q CB 1.832 30.562 28.738 -0.013 0.000 1.221 83 Q HN 0.461 nan 8.270 nan 0.000 0.458 84 P HA -0.134 nan 4.420 nan 0.000 0.216 84 P C -0.529 176.781 177.300 0.016 0.000 1.150 84 P CA 1.049 64.157 63.100 0.014 0.000 0.837 84 P CB 0.319 32.025 31.700 0.011 0.000 0.786 85 S N -3.895 111.812 115.700 0.013 0.000 2.564 85 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 85 S C -3.064 171.542 174.600 0.010 0.000 1.124 85 S CA -1.825 56.383 58.200 0.015 0.000 0.869 85 S CB 1.595 64.803 63.200 0.013 0.000 1.105 85 S HN -0.227 nan 8.310 nan 0.000 0.472 86 P HA 0.361 nan 4.420 nan 0.000 0.230 86 P C -0.805 176.495 177.300 0.001 0.000 1.791 86 P CA -0.014 63.090 63.100 0.007 0.000 1.020 86 P CB -0.515 31.192 31.700 0.012 0.000 1.977 87 D N 1.292 121.691 120.400 -0.002 0.000 2.460 87 D HA 0.356 4.996 4.640 -0.000 0.000 0.229 87 D C 1.084 177.381 176.300 -0.005 0.000 1.170 87 D CA 0.543 54.542 54.000 -0.002 0.000 0.827 87 D CB -0.032 40.767 40.800 -0.001 0.000 0.973 87 D HN 0.324 nan 8.370 nan 0.000 0.496 88 G N -0.376 108.419 108.800 -0.008 0.000 2.465 88 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.681 88 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.681 88 G C 0.561 175.448 174.900 -0.022 0.000 1.340 88 G CA -0.866 44.230 45.100 -0.007 0.000 0.884 88 G HN 0.132 nan 8.290 nan 0.000 0.650 89 L N 0.771 121.983 121.223 -0.018 0.000 2.079 89 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 89 L C 3.157 179.976 176.870 -0.086 0.000 1.081 89 L CA 2.181 56.992 54.840 -0.048 0.000 0.752 89 L CB -0.583 41.461 42.059 -0.025 0.000 0.896 89 L HN 0.888 nan 8.230 nan 0.000 0.433 90 A N -0.766 122.043 122.820 -0.017 0.000 2.168 90 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 90 A C 2.215 179.818 177.584 0.032 0.000 1.152 90 A CA 0.843 52.921 52.037 0.069 0.000 0.716 90 A CB -0.395 18.654 19.000 0.081 0.000 0.794 90 A HN 0.472 nan 8.150 nan 0.000 0.465 91 Q N -0.596 119.183 119.800 -0.035 0.000 2.436 91 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 91 Q C 1.994 177.929 176.000 -0.109 0.000 0.965 91 Q CA 0.702 56.483 55.803 -0.036 0.000 0.910 91 Q CB -0.282 28.437 28.738 -0.031 0.000 0.980 91 Q HN 0.670 nan 8.270 nan 0.000 0.491 92 A N 0.137 122.803 122.820 -0.256 0.000 1.948 92 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 92 A C 1.526 178.860 177.584 -0.417 0.000 1.177 92 A CA 1.351 53.138 52.037 -0.416 0.000 0.636 92 A CB -0.825 17.773 19.000 -0.671 0.000 0.815 92 A HN 0.518 nan 8.150 nan 0.000 0.449 93 F N -0.419 119.512 119.950 -0.032 0.000 2.325 93 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 93 F C 2.057 177.852 175.800 -0.008 0.000 1.090 93 F CA 0.801 58.787 58.000 -0.023 0.000 1.392 93 F CB -0.277 38.677 39.000 -0.077 0.000 1.053 93 F HN 0.129 nan 8.300 nan 0.000 0.521 94 I N -0.062 120.567 120.570 0.099 0.000 2.193 94 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 94 I C 2.244 178.383 176.117 0.036 0.000 1.084 94 I CA 1.300 62.636 61.300 0.061 0.000 1.365 94 I CB -0.481 37.541 38.000 0.038 0.000 1.064 94 I HN 0.034 nan 8.210 nan 0.000 0.410 95 I N 1.026 121.597 120.570 0.003 0.000 2.208 95 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 95 I C 2.285 178.409 176.117 0.011 0.000 1.097 95 I CA 1.716 63.011 61.300 -0.007 0.000 1.363 95 I CB -0.618 37.357 38.000 -0.042 0.000 1.051 95 I HN 0.280 nan 8.210 nan 0.000 0.413 96 G N -0.359 108.452 108.800 0.018 0.000 3.088 96 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 96 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 96 G C 1.296 176.300 174.900 0.174 0.000 1.173 96 G CA 0.033 45.192 45.100 0.098 0.000 0.779 96 G HN 0.436 nan 8.290 nan 0.000 0.540 97 E N 0.978 121.251 120.200 0.123 0.000 2.070 97 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 97 E C 2.004 178.665 176.600 0.102 0.000 1.004 97 E CA 1.526 57.993 56.400 0.111 0.000 0.805 97 E CB 0.029 29.774 29.700 0.076 0.000 0.744 97 E HN 0.440 nan 8.360 nan 0.000 0.451 98 E N 0.101 120.363 120.200 0.104 0.000 2.072 98 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 98 E C 2.003 178.677 176.600 0.124 0.000 0.985 98 E CA 0.810 57.265 56.400 0.092 0.000 0.801 98 E CB -0.599 29.148 29.700 0.079 0.000 0.750 98 E HN 0.366 nan 8.360 nan 0.000 0.452 99 F N 1.991 121.948 119.950 0.013 0.000 2.091 99 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 99 F C 2.211 178.024 175.800 0.022 0.000 1.103 99 F CA 1.397 59.403 58.000 0.009 0.000 1.228 99 F CB -0.321 38.675 39.000 -0.006 0.000 0.984 99 F HN -0.128 nan 8.300 nan 0.000 0.477 100 I N -0.115 120.434 120.570 -0.035 0.000 2.252 100 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 100 I C 2.030 178.073 176.117 -0.125 0.000 1.102 100 I CA 0.929 62.141 61.300 -0.147 0.000 1.385 100 I CB -1.228 36.816 38.000 0.073 0.000 1.064 100 I HN 0.490 nan 8.210 nan 0.000 0.414 101 G N 0.579 109.352 108.800 -0.046 0.000 2.556 101 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.283 101 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.283 101 G C 0.792 175.680 174.900 -0.021 0.000 1.177 101 G CA 0.021 45.099 45.100 -0.037 0.000 0.978 101 G HN 0.527 nan 8.290 nan 0.000 0.554 102 G N 0.204 108.989 108.800 -0.026 0.000 3.434 102 G HA2 0.461 4.421 3.960 -0.000 0.000 0.258 102 G HA3 0.461 4.421 3.960 -0.000 0.000 0.258 102 G C 0.064 174.959 174.900 -0.009 0.000 1.128 102 G CA 0.946 46.040 45.100 -0.011 0.000 0.792 102 G HN 0.613 nan 8.290 nan 0.000 0.539 103 D N 0.782 121.167 120.400 -0.025 0.000 2.387 103 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 103 D C -0.136 176.178 176.300 0.024 0.000 1.141 103 D CA -0.323 53.666 54.000 -0.017 0.000 0.987 103 D CB 1.120 41.880 40.800 -0.066 0.000 1.116 103 D HN -0.049 nan 8.370 nan 0.000 0.491 104 D N -0.247 120.181 120.400 0.046 0.000 2.361 104 D HA 0.180 4.819 4.640 -0.000 0.000 0.239 104 D C -0.172 176.199 176.300 0.118 0.000 1.200 104 D CA 0.243 54.301 54.000 0.097 0.000 0.915 104 D CB 0.896 41.757 40.800 0.103 0.000 1.170 104 D HN 0.144 nan 8.370 nan 0.000 0.444 105 C N 0.320 119.737 119.300 0.195 0.000 3.082 105 C HA 0.698 5.158 4.460 -0.000 0.000 0.324 105 C C -0.994 174.148 174.990 0.253 0.000 1.210 105 C CA -0.348 58.806 59.018 0.227 0.000 1.366 105 C CB 0.941 28.862 27.740 0.303 0.000 1.756 105 C HN 0.660 nan 8.230 nan 0.000 0.485 106 A N 3.048 125.953 122.820 0.142 0.000 2.320 106 A HA 0.861 5.181 4.320 -0.000 0.000 0.334 106 A C -1.285 176.347 177.584 0.081 0.000 1.147 106 A CA -0.474 51.515 52.037 -0.081 0.000 0.820 106 A CB 1.223 19.939 19.000 -0.474 0.000 1.218 106 A HN 1.265 nan 8.150 nan 0.000 0.482 107 L N 2.211 123.513 121.223 0.131 0.000 2.356 107 L HA 0.741 5.080 4.340 -0.000 0.000 0.277 107 L C -1.017 175.921 176.870 0.114 0.000 0.996 107 L CA -0.506 54.438 54.840 0.173 0.000 0.822 107 L CB 1.713 43.992 42.059 0.367 0.000 1.256 107 L HN 0.589 nan 8.230 nan 0.000 0.413 108 V N 6.298 126.218 119.914 0.011 0.000 2.555 108 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 108 V C -0.288 175.807 176.094 0.002 0.000 1.038 108 V CA -0.737 61.545 62.300 -0.031 0.000 0.887 108 V CB 1.949 33.703 31.823 -0.117 0.000 0.991 108 V HN 0.757 nan 8.190 nan 0.000 0.434 109 L N 5.474 126.716 121.223 0.032 0.000 2.417 109 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 109 L C 1.804 178.673 176.870 -0.002 0.000 1.158 109 L CA 0.483 55.351 54.840 0.047 0.000 0.819 109 L CB 0.805 42.932 42.059 0.114 0.000 1.112 109 L HN 0.821 nan 8.230 nan 0.000 0.458 110 G N 0.749 109.542 108.800 -0.012 0.000 2.625 110 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 110 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 110 G C 0.673 175.592 174.900 0.033 0.000 1.132 110 G CA 0.538 45.628 45.100 -0.016 0.000 0.782 110 G HN 0.875 nan 8.290 nan 0.000 0.538 111 D N -0.935 119.487 120.400 0.037 0.000 2.402 111 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 111 D C 0.323 176.638 176.300 0.025 0.000 1.128 111 D CA -0.777 53.248 54.000 0.040 0.000 0.833 111 D CB -0.396 40.427 40.800 0.038 0.000 0.971 111 D HN 0.085 nan 8.370 nan 0.000 0.503 112 N N 0.638 119.340 118.700 0.003 0.000 2.408 112 N HA 0.312 5.052 4.740 -0.000 0.000 0.257 112 N C -1.045 174.383 175.510 -0.137 0.000 1.064 112 N CA -0.277 52.737 53.050 -0.060 0.000 0.952 112 N CB 0.514 38.854 38.487 -0.245 0.000 1.093 112 N HN 0.090 nan 8.380 nan 0.000 0.490 113 I N 4.289 124.819 120.570 -0.066 0.000 2.410 113 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 113 I C -0.694 175.516 176.117 0.156 0.000 1.009 113 I CA -0.546 60.745 61.300 -0.015 0.000 1.111 113 I CB 0.884 38.807 38.000 -0.128 0.000 1.262 113 I HN 0.318 nan 8.210 nan 0.000 0.443 114 F N 5.388 125.428 119.950 0.151 0.000 2.480 114 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 114 F C -0.539 175.416 175.800 0.258 0.000 1.091 114 F CA -1.109 56.967 58.000 0.127 0.000 0.972 114 F CB 2.145 41.124 39.000 -0.035 0.000 1.150 114 F HN 0.368 nan 8.300 nan 0.000 0.467 115 Y N 1.452 121.979 120.300 0.377 0.000 2.492 115 Y HA 0.759 5.309 4.550 -0.000 0.000 0.346 115 Y C -0.570 175.560 175.900 0.383 0.000 0.997 115 Y CA -0.800 57.512 58.100 0.354 0.000 1.025 115 Y CB 2.104 40.803 38.460 0.399 0.000 1.263 115 Y HN 0.750 nan 8.280 nan 0.000 0.454 116 G N 2.577 111.069 108.800 -0.513 0.000 2.336 116 G HA2 0.185 4.145 3.960 -0.000 0.000 0.300 116 G HA3 0.185 4.145 3.960 -0.000 0.000 0.300 116 G C -2.282 172.457 174.900 -0.269 0.000 1.375 116 G CA -1.175 43.638 45.100 -0.478 0.000 0.885 116 G HN 0.980 nan 8.290 nan 0.000 0.599 117 H N 0.524 119.366 119.070 -0.379 0.000 2.722 117 H HA 0.487 5.043 4.556 -0.000 0.000 0.328 117 H C 0.560 175.858 175.328 -0.049 0.000 1.067 117 H CA 1.390 57.312 56.048 -0.211 0.000 1.447 117 H CB 0.779 30.406 29.762 -0.225 0.000 1.469 117 H HN 0.573 nan 8.280 nan 0.000 0.544 118 D N 3.113 123.144 120.400 -0.615 0.000 2.981 118 D HA -0.227 4.413 4.640 -0.000 0.000 0.223 118 D C 1.333 177.597 176.300 -0.061 0.000 1.151 118 D CA 0.799 54.567 54.000 -0.387 0.000 0.827 118 D CB -1.102 39.426 40.800 -0.452 0.000 1.101 118 D HN 0.509 nan 8.370 nan 0.000 0.426 119 L N 0.585 121.818 121.223 0.017 0.000 2.013 119 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 119 L C -0.706 176.133 176.870 -0.052 0.000 1.073 119 L CA 2.496 57.332 54.840 -0.006 0.000 0.753 119 L CB -1.025 41.044 42.059 0.018 0.000 0.890 119 L HN 0.095 nan 8.230 nan 0.000 0.432 120 P HA -0.204 nan 4.420 nan 0.000 0.215 120 P C 1.480 178.755 177.300 -0.042 0.000 1.153 120 P CA 1.533 64.617 63.100 -0.028 0.000 0.853 120 P CB -0.010 31.676 31.700 -0.023 0.000 0.788 121 K N -0.476 119.893 120.400 -0.053 0.000 2.097 121 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 121 K C 1.904 178.481 176.600 -0.039 0.000 1.050 121 K CA 0.801 57.060 56.287 -0.048 0.000 0.938 121 K CB -0.893 31.575 32.500 -0.053 0.000 0.718 121 K HN -0.071 nan 8.250 nan 0.000 0.442 122 L N 0.678 121.879 121.223 -0.036 0.000 2.127 122 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 122 L C 1.766 178.647 176.870 0.019 0.000 1.089 122 L CA 1.756 56.578 54.840 -0.030 0.000 0.757 122 L CB -0.151 41.807 42.059 -0.169 0.000 0.899 122 L HN 0.293 nan 8.230 nan 0.000 0.434 123 M N -1.570 118.010 119.600 -0.033 0.000 2.502 123 M HA -0.026 4.454 4.480 -0.000 0.000 0.243 123 M C 1.849 178.049 176.300 -0.166 0.000 1.130 123 M CA 0.402 55.671 55.300 -0.051 0.000 1.055 123 M CB 0.020 32.593 32.600 -0.045 0.000 1.457 123 M HN 0.324 nan 8.290 nan 0.000 0.488 124 E N 1.379 121.516 120.200 -0.106 0.000 2.051 124 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 124 E C 1.983 178.498 176.600 -0.143 0.000 0.991 124 E CA 1.495 57.830 56.400 -0.107 0.000 0.799 124 E CB 0.123 29.783 29.700 -0.067 0.000 0.748 124 E HN 0.476 nan 8.360 nan 0.000 0.449 125 A N 1.032 123.768 122.820 -0.139 0.000 1.972 125 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 125 A C 2.327 179.777 177.584 -0.223 0.000 1.169 125 A CA 1.757 53.704 52.037 -0.151 0.000 0.635 125 A CB -0.633 18.287 19.000 -0.133 0.000 0.810 125 A HN 0.415 nan 8.150 nan 0.000 0.446 126 A N -0.671 121.944 122.820 -0.341 0.000 1.898 126 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 126 A C 2.147 179.407 177.584 -0.539 0.000 1.181 126 A CA 1.606 53.335 52.037 -0.514 0.000 0.620 126 A CB -0.795 17.709 19.000 -0.827 0.000 0.819 126 A HN 0.380 nan 8.150 nan 0.000 0.442 127 V N 1.040 120.622 119.914 -0.554 0.000 2.626 127 V HA -0.165 3.954 4.120 -0.000 0.000 0.252 127 V C 1.586 177.622 176.094 -0.097 0.000 1.067 127 V CA 1.805 63.947 62.300 -0.263 0.000 1.081 127 V CB -0.734 31.014 31.823 -0.124 0.000 0.686 127 V HN 0.552 nan 8.190 nan 0.000 0.468 128 N N -0.220 118.410 118.700 -0.117 0.000 2.280 128 N HA 0.048 4.787 4.740 -0.000 0.000 0.192 128 N C 0.721 176.198 175.510 -0.055 0.000 1.109 128 N CA 0.067 53.080 53.050 -0.063 0.000 0.855 128 N CB 0.192 38.643 38.487 -0.059 0.000 0.974 128 N HN 0.466 nan 8.380 nan 0.000 0.482 129 K N 1.479 121.834 120.400 -0.075 0.000 2.412 129 K HA -0.066 4.254 4.320 -0.000 0.000 0.281 129 K C 1.105 177.693 176.600 -0.020 0.000 1.027 129 K CA 0.101 56.354 56.287 -0.058 0.000 0.989 129 K CB 0.933 33.383 32.500 -0.084 0.000 0.935 129 K HN -0.111 nan 8.250 nan 0.000 0.475 130 E N 2.262 122.456 120.200 -0.011 0.000 2.086 130 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 130 E C -0.336 176.278 176.600 0.025 0.000 0.975 130 E CA 0.796 57.200 56.400 0.007 0.000 0.813 130 E CB 0.304 30.007 29.700 0.005 0.000 0.768 130 E HN 0.345 nan 8.360 nan 0.000 0.457 131 S N -0.818 114.897 115.700 0.025 0.000 2.614 131 S HA 0.690 5.160 4.470 -0.000 0.000 0.288 131 S C -0.219 174.422 174.600 0.068 0.000 1.137 131 S CA -0.019 58.215 58.200 0.056 0.000 0.992 131 S CB 0.859 64.088 63.200 0.048 0.000 1.026 131 S HN 0.660 nan 8.310 nan 0.000 0.486 132 G N 2.677 111.561 108.800 0.140 0.000 2.384 132 G HA2 0.461 4.421 3.960 -0.000 0.000 0.204 132 G HA3 0.461 4.421 3.960 -0.000 0.000 0.204 132 G C -0.482 174.303 174.900 -0.190 0.000 1.237 132 G CA -0.126 45.058 45.100 0.140 0.000 1.060 132 G HN 1.760 nan 8.290 nan 0.000 0.514 133 A N -1.748 120.810 122.820 -0.436 0.000 2.566 133 A HA 0.992 5.312 4.320 -0.000 0.000 0.292 133 A C -0.368 177.004 177.584 -0.353 0.000 1.112 133 A CA 0.521 52.196 52.037 -0.604 0.000 0.707 133 A CB 1.897 20.217 19.000 -1.133 0.000 1.302 133 A HN 1.738 nan 8.150 nan 0.000 0.409 134 T N 0.662 115.025 114.554 -0.318 0.000 2.971 134 T HA 0.621 4.971 4.350 -0.000 0.000 0.304 134 T C -0.387 174.164 174.700 -0.249 0.000 1.038 134 T CA -0.162 61.766 62.100 -0.287 0.000 1.007 134 T CB 1.219 69.894 68.868 -0.323 0.000 1.055 134 T HN 1.668 nan 8.240 nan 0.000 0.451 135 V N -0.117 119.614 119.914 -0.304 0.000 3.158 135 V HA 0.935 5.055 4.120 -0.000 0.000 0.315 135 V C -1.588 174.192 176.094 -0.523 0.000 1.148 135 V CA -1.177 61.010 62.300 -0.188 0.000 1.042 135 V CB 1.700 33.545 31.823 0.038 0.000 1.101 135 V HN 0.697 nan 8.190 nan 0.000 0.448 136 F N 0.500 120.379 119.950 -0.117 0.000 2.540 136 F HA 0.882 5.409 4.527 -0.000 0.000 0.317 136 F C 0.462 176.197 175.800 -0.108 0.000 1.104 136 F CA -0.300 57.616 58.000 -0.140 0.000 0.913 136 F CB 1.981 40.834 39.000 -0.244 0.000 1.170 136 F HN 0.904 nan 8.300 nan 0.000 0.450 137 A N 2.932 125.821 122.820 0.115 0.000 2.324 137 A HA 0.744 5.064 4.320 -0.000 0.000 0.330 137 A C -2.117 175.670 177.584 0.338 0.000 1.165 137 A CA -0.608 51.560 52.037 0.219 0.000 0.813 137 A CB 0.835 20.013 19.000 0.297 0.000 1.197 137 A HN 0.751 nan 8.150 nan 0.000 0.484 138 Y N 1.922 122.361 120.300 0.232 0.000 2.396 138 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 138 Y C -0.145 175.911 175.900 0.260 0.000 1.034 138 Y CA -0.559 57.694 58.100 0.255 0.000 1.057 138 Y CB 1.241 39.802 38.460 0.169 0.000 1.220 138 Y HN 0.841 nan 8.280 nan 0.000 0.440 139 H N 5.899 124.845 119.070 -0.206 0.000 2.975 139 H HA 0.440 4.995 4.556 -0.000 0.000 0.303 139 H C -0.750 174.465 175.328 -0.189 0.000 1.023 139 H CA 0.877 56.660 56.048 -0.440 0.000 1.473 139 H CB 0.398 29.832 29.762 -0.547 0.000 1.498 139 H HN 0.607 nan 8.280 nan 0.000 0.549 140 V N 2.757 122.622 119.914 -0.081 0.000 3.074 140 V HA 0.276 4.396 4.120 -0.000 0.000 0.314 140 V C 0.592 176.693 176.094 0.011 0.000 1.117 140 V CA -0.819 61.540 62.300 0.099 0.000 1.014 140 V CB 1.945 33.866 31.823 0.163 0.000 1.057 140 V HN 0.789 nan 8.190 nan 0.000 0.438 141 N N 0.559 119.312 118.700 0.088 0.000 2.463 141 N HA 0.017 4.757 4.740 -0.000 0.000 0.181 141 N C 0.054 175.593 175.510 0.049 0.000 1.078 141 N CA 0.810 53.897 53.050 0.061 0.000 0.902 141 N CB -0.384 38.145 38.487 0.071 0.000 0.970 141 N HN 0.924 nan 8.380 nan 0.000 0.451 142 D N -1.288 119.168 120.400 0.094 0.000 2.739 142 D HA 0.173 4.813 4.640 -0.000 0.000 0.335 142 D C -2.047 174.361 176.300 0.179 0.000 1.216 142 D CA -1.760 52.301 54.000 0.102 0.000 0.808 142 D CB 0.996 41.844 40.800 0.080 0.000 1.121 142 D HN 0.039 nan 8.370 nan 0.000 0.499 143 P HA -0.205 nan 4.420 nan 0.000 0.219 143 P C 1.289 178.704 177.300 0.190 0.000 1.146 143 P CA 1.157 64.389 63.100 0.220 0.000 0.808 143 P CB 0.290 32.041 31.700 0.084 0.000 0.779 144 E N 1.271 121.519 120.200 0.080 0.000 2.463 144 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 144 E C 1.472 178.046 176.600 -0.044 0.000 1.045 144 E CA 0.837 57.252 56.400 0.026 0.000 0.872 144 E CB -0.627 29.076 29.700 0.005 0.000 0.797 144 E HN 0.325 nan 8.360 nan 0.000 0.538 145 R N -0.808 119.602 120.500 -0.150 0.000 2.276 145 R HA 0.153 4.493 4.340 -0.000 0.000 0.196 145 R C 0.119 176.103 176.300 -0.527 0.000 0.961 145 R CA 0.411 56.257 56.100 -0.422 0.000 1.024 145 R CB 0.109 29.965 30.300 -0.741 0.000 0.940 145 R HN 0.126 nan 8.270 nan 0.000 0.480 146 Y N -0.898 119.459 120.300 0.096 0.000 2.686 146 Y HA 0.501 5.051 4.550 -0.000 0.000 0.330 146 Y C 0.978 176.958 175.900 0.133 0.000 1.082 146 Y CA -1.720 56.470 58.100 0.149 0.000 1.158 146 Y CB 0.488 39.081 38.460 0.222 0.000 1.333 146 Y HN -0.122 nan 8.280 nan 0.000 0.519 147 G N 0.506 109.522 108.800 0.360 0.000 2.378 147 G HA2 0.448 4.408 3.960 -0.000 0.000 0.255 147 G HA3 0.448 4.408 3.960 -0.000 0.000 0.255 147 G C -1.264 173.777 174.900 0.235 0.000 1.270 147 G CA -0.226 45.021 45.100 0.246 0.000 0.876 147 G HN 0.342 nan 8.290 nan 0.000 0.521 148 V N 3.197 123.206 119.914 0.157 0.000 2.448 148 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 148 V C 0.095 176.220 176.094 0.052 0.000 1.025 148 V CA -0.954 61.424 62.300 0.129 0.000 0.859 148 V CB 1.451 33.341 31.823 0.113 0.000 0.988 148 V HN 0.586 nan 8.190 nan 0.000 0.431 149 V N 4.798 124.723 119.914 0.018 0.000 2.394 149 V HA 0.564 4.684 4.120 -0.000 0.000 0.282 149 V C -0.112 175.763 176.094 -0.365 0.000 1.031 149 V CA -0.089 62.099 62.300 -0.188 0.000 0.881 149 V CB 1.513 33.194 31.823 -0.237 0.000 0.982 149 V HN 1.057 nan 8.190 nan 0.000 0.451 150 E N 5.469 125.417 120.200 -0.420 0.000 2.191 150 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 150 E C -1.772 174.489 176.600 -0.566 0.000 0.948 150 E CA -0.583 55.607 56.400 -0.350 0.000 0.802 150 E CB 1.533 31.161 29.700 -0.121 0.000 1.137 150 E HN 0.619 nan 8.360 nan 0.000 0.397 151 F N 1.924 121.881 119.950 0.011 0.000 2.577 151 F HA 0.241 4.768 4.527 -0.000 0.000 0.318 151 F C 0.398 176.197 175.800 -0.001 0.000 1.065 151 F CA -0.931 57.058 58.000 -0.019 0.000 0.929 151 F CB 1.198 40.157 39.000 -0.068 0.000 1.237 151 F HN 0.455 nan 8.300 nan 0.000 0.468 152 D N 0.530 121.039 120.400 0.182 0.000 2.478 152 D HA 0.168 4.808 4.640 -0.000 0.000 0.269 152 D C 0.616 176.972 176.300 0.094 0.000 1.232 152 D CA -0.467 53.596 54.000 0.106 0.000 1.059 152 D CB 0.533 41.373 40.800 0.067 0.000 1.104 152 D HN 0.451 nan 8.370 nan 0.000 0.566 153 K N -0.849 119.586 120.400 0.058 0.000 2.281 153 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 153 K C 0.645 177.256 176.600 0.018 0.000 1.046 153 K CA 0.776 57.085 56.287 0.038 0.000 0.938 153 K CB -0.253 32.263 32.500 0.028 0.000 0.737 153 K HN 0.381 nan 8.250 nan 0.000 0.458 154 N N 0.071 118.782 118.700 0.019 0.000 2.268 154 N HA 0.024 4.764 4.740 -0.000 0.000 0.204 154 N C 0.708 176.205 175.510 -0.021 0.000 1.124 154 N CA 0.644 53.693 53.050 -0.003 0.000 0.838 154 N CB 1.211 39.700 38.487 0.003 0.000 0.994 154 N HN 0.318 nan 8.380 nan 0.000 0.489 155 G N 0.888 109.677 108.800 -0.018 0.000 2.153 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 155 G C 0.062 174.984 174.900 0.038 0.000 0.994 155 G CA 0.416 45.449 45.100 -0.112 0.000 0.698 155 G HN 0.297 nan 8.290 nan 0.000 0.521 156 T N 1.313 115.945 114.554 0.129 0.000 2.780 156 T HA 0.600 4.950 4.350 -0.000 0.000 0.294 156 T C 0.766 175.614 174.700 0.247 0.000 0.949 156 T CA 0.440 62.635 62.100 0.157 0.000 1.074 156 T CB 1.519 70.431 68.868 0.074 0.000 0.910 156 T HN 1.304 nan 8.240 nan 0.000 0.501 157 A N 3.593 126.556 122.820 0.238 0.000 2.491 157 A HA 0.381 4.701 4.320 -0.000 0.000 0.261 157 A C 1.191 178.748 177.584 -0.046 0.000 1.101 157 A CA -0.302 51.718 52.037 -0.028 0.000 0.772 157 A CB -0.605 18.369 19.000 -0.043 0.000 1.043 157 A HN 0.996 nan 8.150 nan 0.000 0.501 158 I N 0.653 121.165 120.570 -0.096 0.000 4.323 158 I HA 0.295 4.465 4.170 -0.000 0.000 0.328 158 I C 0.537 176.622 176.117 -0.054 0.000 1.310 158 I CA 0.440 61.713 61.300 -0.046 0.000 1.186 158 I CB 0.204 38.195 38.000 -0.016 0.000 1.130 158 I HN 0.538 nan 8.210 nan 0.000 0.411 159 S N 1.088 116.729 115.700 -0.097 0.000 2.565 159 S HA 0.728 5.198 4.470 -0.000 0.000 0.269 159 S C -1.585 172.969 174.600 -0.076 0.000 1.153 159 S CA -0.714 57.448 58.200 -0.062 0.000 0.835 159 S CB 2.486 65.663 63.200 -0.037 0.000 1.122 159 S HN 0.255 nan 8.310 nan 0.000 0.462 160 L N 1.369 122.576 121.223 -0.028 0.000 2.482 160 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 160 L C -1.440 175.444 176.870 0.024 0.000 0.967 160 L CA -0.017 54.821 54.840 -0.003 0.000 0.851 160 L CB 1.582 43.651 42.059 0.018 0.000 1.242 160 L HN 0.947 nan 8.230 nan 0.000 0.404 161 E N 2.809 123.030 120.200 0.036 0.000 2.272 161 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 161 E C -1.421 175.218 176.600 0.066 0.000 0.877 161 E CA -0.936 55.490 56.400 0.043 0.000 0.755 161 E CB 2.472 32.191 29.700 0.032 0.000 1.192 161 E HN 0.438 nan 8.360 nan 0.000 0.422 162 E N 2.554 122.793 120.200 0.064 0.000 2.194 162 E HA 0.081 4.430 4.350 -0.000 0.000 0.284 162 E C -0.971 175.661 176.600 0.053 0.000 1.035 162 E CA -0.297 56.149 56.400 0.075 0.000 0.836 162 E CB 0.341 30.081 29.700 0.066 0.000 1.070 162 E HN 0.408 nan 8.360 nan 0.000 0.401 163 K N 3.889 124.323 120.400 0.057 0.000 3.689 163 K HA -0.141 4.179 4.320 -0.000 0.000 0.276 163 K C -2.186 174.428 176.600 0.023 0.000 0.932 163 K CA 0.531 56.834 56.287 0.026 0.000 0.758 163 K CB -1.350 31.147 32.500 -0.004 0.000 1.500 163 K HN 0.557 nan 8.250 nan 0.000 0.448 164 P HA -0.070 nan 4.420 nan 0.000 0.271 164 P C 0.728 178.039 177.300 0.018 0.000 1.216 164 P CA -0.288 62.829 63.100 0.027 0.000 0.771 164 P CB 0.937 32.657 31.700 0.034 0.000 0.864 165 L N 2.756 123.987 121.223 0.013 0.000 2.046 165 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 165 L C 0.960 177.837 176.870 0.012 0.000 1.077 165 L CA 1.888 56.734 54.840 0.009 0.000 0.747 165 L CB -0.539 41.524 42.059 0.008 0.000 0.896 165 L HN 0.469 nan 8.230 nan 0.000 0.432 166 E N 0.295 120.504 120.200 0.015 0.000 2.489 166 E HA 0.288 4.638 4.350 -0.000 0.000 0.232 166 E C -2.344 174.270 176.600 0.022 0.000 0.990 166 E CA -2.422 53.988 56.400 0.017 0.000 0.768 166 E CB 0.704 30.413 29.700 0.015 0.000 1.270 166 E HN 0.162 nan 8.360 nan 0.000 0.423 167 P HA -0.058 nan 4.420 nan 0.000 0.264 167 P C -0.025 177.294 177.300 0.032 0.000 1.183 167 P CA 0.271 63.391 63.100 0.033 0.000 0.763 167 P CB 0.682 32.403 31.700 0.034 0.000 0.807 168 K N 0.538 120.959 120.400 0.034 0.000 2.400 168 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 168 K C 0.791 177.427 176.600 0.060 0.000 1.033 168 K CA 0.458 56.767 56.287 0.037 0.000 1.021 168 K CB 0.164 32.676 32.500 0.021 0.000 0.808 168 K HN 0.644 nan 8.250 nan 0.000 0.505 169 S N -1.180 114.561 115.700 0.069 0.000 2.672 169 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 169 S C -0.515 174.094 174.600 0.014 0.000 1.171 169 S CA -1.004 57.263 58.200 0.112 0.000 0.817 169 S CB 0.847 64.202 63.200 0.258 0.000 1.150 169 S HN -0.074 nan 8.310 nan 0.000 0.478 170 N N -0.099 118.518 118.700 -0.139 0.000 2.251 170 N HA 0.234 4.974 4.740 -0.000 0.000 0.217 170 N C -1.400 173.817 175.510 -0.489 0.000 1.124 170 N CA 0.173 52.974 53.050 -0.415 0.000 0.843 170 N CB -0.095 37.861 38.487 -0.886 0.000 1.024 170 N HN 0.537 nan 8.380 nan 0.000 0.501 171 Y N 0.941 121.241 120.300 0.001 0.000 2.404 171 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 171 Y C 0.633 176.604 175.900 0.118 0.000 0.970 171 Y CA -0.856 57.303 58.100 0.099 0.000 1.180 171 Y CB 0.901 39.507 38.460 0.243 0.000 1.138 171 Y HN -0.064 nan 8.280 nan 0.000 0.510 172 A N 3.219 126.181 122.820 0.236 0.000 2.340 172 A HA 0.584 4.904 4.320 -0.000 0.000 0.268 172 A C -0.567 177.118 177.584 0.170 0.000 1.100 172 A CA -0.626 51.539 52.037 0.214 0.000 0.803 172 A CB 0.421 19.452 19.000 0.050 0.000 1.043 172 A HN 0.541 nan 8.150 nan 0.000 0.488 173 V N 3.120 123.132 119.914 0.163 0.000 2.406 173 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 173 V C 1.208 177.268 176.094 -0.057 0.000 1.043 173 V CA 0.161 62.514 62.300 0.089 0.000 0.915 173 V CB 0.607 32.541 31.823 0.185 0.000 0.988 173 V HN 1.151 nan 8.190 nan 0.000 0.466 174 T N 2.225 116.553 114.554 -0.376 0.000 2.689 174 T HA 0.247 4.597 4.350 -0.000 0.000 0.308 174 T C 1.139 175.559 174.700 -0.467 0.000 1.021 174 T CA 0.147 61.781 62.100 -0.778 0.000 0.973 174 T CB 0.881 69.103 68.868 -1.075 0.000 1.113 174 T HN 0.785 nan 8.240 nan 0.000 0.522 175 G N -0.135 108.438 108.800 -0.378 0.000 3.496 175 G HA2 0.435 4.395 3.960 -0.000 0.000 0.273 175 G HA3 0.435 4.395 3.960 -0.000 0.000 0.273 175 G C -0.424 174.154 174.900 -0.536 0.000 1.279 175 G CA -0.317 44.610 45.100 -0.289 0.000 1.041 175 G HN 0.642 nan 8.290 nan 0.000 0.539 176 L N 0.344 121.097 121.223 -0.782 0.000 2.381 176 L HA 0.758 5.098 4.340 -0.000 0.000 0.274 176 L C -1.758 174.800 176.870 -0.520 0.000 0.988 176 L CA -1.730 52.815 54.840 -0.493 0.000 0.824 176 L CB 1.260 43.148 42.059 -0.285 0.000 1.263 176 L HN 0.130 nan 8.230 nan 0.000 0.410 177 Y N 4.279 124.533 120.300 -0.076 0.000 2.492 177 Y HA 0.674 5.224 4.550 -0.000 0.000 0.346 177 Y C -1.059 174.581 175.900 -0.433 0.000 0.997 177 Y CA -0.697 57.324 58.100 -0.133 0.000 1.025 177 Y CB 1.990 40.425 38.460 -0.041 0.000 1.263 177 Y HN 0.386 nan 8.280 nan 0.000 0.454 178 F N 1.830 121.607 119.950 -0.289 0.000 2.529 178 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 178 F C -0.982 174.455 175.800 -0.605 0.000 1.118 178 F CA -1.262 56.584 58.000 -0.256 0.000 0.915 178 F CB 1.379 40.321 39.000 -0.096 0.000 1.161 178 F HN 0.363 nan 8.300 nan 0.000 0.445 179 Y N 0.863 121.240 120.300 0.129 0.000 2.536 179 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 179 Y C -0.096 175.823 175.900 0.032 0.000 1.000 179 Y CA -1.288 56.791 58.100 -0.035 0.000 1.051 179 Y CB 1.566 39.964 38.460 -0.103 0.000 1.259 179 Y HN 0.608 nan 8.280 nan 0.000 0.468 180 D N -0.808 119.721 120.400 0.215 0.000 2.425 180 D HA -0.020 4.620 4.640 -0.000 0.000 0.274 180 D C 0.422 176.817 176.300 0.159 0.000 1.242 180 D CA -0.345 53.758 54.000 0.171 0.000 1.060 180 D CB 0.219 41.111 40.800 0.154 0.000 1.112 180 D HN 0.565 nan 8.370 nan 0.000 0.561 181 N N -1.026 117.735 118.700 0.101 0.000 2.515 181 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 181 N C 0.150 175.674 175.510 0.024 0.000 1.109 181 N CA 0.136 53.219 53.050 0.056 0.000 0.903 181 N CB 0.058 38.566 38.487 0.035 0.000 0.969 181 N HN 0.255 nan 8.380 nan 0.000 0.450 182 D N 0.288 120.715 120.400 0.045 0.000 2.312 182 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 182 D C 1.817 178.050 176.300 -0.113 0.000 0.964 182 D CA 0.222 54.204 54.000 -0.030 0.000 0.877 182 D CB 0.022 40.793 40.800 -0.049 0.000 0.924 182 D HN 0.049 nan 8.370 nan 0.000 0.515 183 V N 0.111 119.950 119.914 -0.125 0.000 2.594 183 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 183 V C 2.125 177.991 176.094 -0.379 0.000 1.069 183 V CA 1.159 63.215 62.300 -0.408 0.000 1.082 183 V CB -0.076 31.166 31.823 -0.969 0.000 0.680 183 V HN 0.022 nan 8.190 nan 0.000 0.469 184 V N -0.182 119.618 119.914 -0.189 0.000 2.307 184 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 184 V C 2.453 178.516 176.094 -0.051 0.000 1.045 184 V CA 2.337 64.607 62.300 -0.050 0.000 1.024 184 V CB -0.707 31.128 31.823 0.020 0.000 0.651 184 V HN 0.613 nan 8.190 nan 0.000 0.449 185 Q N -0.289 119.469 119.800 -0.069 0.000 2.167 185 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 185 Q C 2.048 177.995 176.000 -0.088 0.000 0.970 185 Q CA 1.893 57.657 55.803 -0.064 0.000 0.855 185 Q CB -0.380 28.320 28.738 -0.063 0.000 0.911 185 Q HN 0.631 nan 8.270 nan 0.000 0.438 186 M N -0.837 118.678 119.600 -0.141 0.000 2.086 186 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 186 M C 2.194 178.431 176.300 -0.105 0.000 1.067 186 M CA 1.577 56.786 55.300 -0.151 0.000 1.116 186 M CB -0.537 31.924 32.600 -0.231 0.000 1.348 186 M HN 0.295 nan 8.290 nan 0.000 0.407 187 A N 0.808 123.567 122.820 -0.101 0.000 1.917 187 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 187 A C 2.089 179.672 177.584 -0.002 0.000 1.182 187 A CA 1.984 54.010 52.037 -0.019 0.000 0.633 187 A CB -0.633 18.418 19.000 0.085 0.000 0.819 187 A HN 0.463 nan 8.150 nan 0.000 0.448 188 K N -0.244 120.151 120.400 -0.008 0.000 2.365 188 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 188 K C 0.911 177.503 176.600 -0.013 0.000 1.045 188 K CA 0.943 57.228 56.287 -0.003 0.000 0.962 188 K CB -0.027 32.471 32.500 -0.003 0.000 0.759 188 K HN 0.447 nan 8.250 nan 0.000 0.469 189 N N 0.304 118.988 118.700 -0.025 0.000 2.280 189 N HA 0.009 4.749 4.740 -0.000 0.000 0.192 189 N C -0.324 175.171 175.510 -0.024 0.000 1.109 189 N CA 0.073 53.107 53.050 -0.027 0.000 0.855 189 N CB 0.381 38.845 38.487 -0.038 0.000 0.974 189 N HN 0.010 nan 8.380 nan 0.000 0.482 190 L N 1.442 122.653 121.223 -0.020 0.000 2.452 190 L HA 0.153 4.493 4.340 -0.000 0.000 0.267 190 L C 0.683 177.549 176.870 -0.008 0.000 1.188 190 L CA 0.588 55.420 54.840 -0.014 0.000 0.821 190 L CB 0.445 42.499 42.059 -0.008 0.000 1.102 190 L HN -0.196 nan 8.230 nan 0.000 0.470 191 K N 2.502 122.899 120.400 -0.006 0.000 2.221 191 K HA 0.544 4.864 4.320 -0.000 0.000 0.243 191 K C -2.335 174.265 176.600 -0.000 0.000 0.968 191 K CA -1.747 54.538 56.287 -0.003 0.000 0.846 191 K CB 1.597 34.095 32.500 -0.004 0.000 1.141 191 K HN 0.314 nan 8.250 nan 0.000 0.434 192 P HA 0.108 nan 4.420 nan 0.000 0.272 192 P C -0.205 177.097 177.300 0.003 0.000 1.223 192 P CA -0.269 62.832 63.100 0.002 0.000 0.784 192 P CB 0.709 32.410 31.700 0.002 0.000 0.923 193 S N 0.430 116.133 115.700 0.004 0.000 2.634 193 S HA 0.358 4.827 4.470 -0.000 0.000 0.261 193 S C 1.657 176.259 174.600 0.003 0.000 1.271 193 S CA 0.054 58.257 58.200 0.005 0.000 0.985 193 S CB 0.076 63.280 63.200 0.007 0.000 0.968 193 S HN 0.472 nan 8.310 nan 0.000 0.568 194 A N 1.976 124.798 122.820 0.003 0.000 2.076 194 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 194 A C 1.901 179.485 177.584 -0.001 0.000 1.160 194 A CA 1.622 53.660 52.037 0.001 0.000 0.653 194 A CB -0.533 18.468 19.000 0.000 0.000 0.801 194 A HN 0.829 nan 8.150 nan 0.000 0.455 195 R N -1.123 119.376 120.500 -0.001 0.000 2.359 195 R HA 0.299 4.639 4.340 -0.000 0.000 0.231 195 R C 0.923 177.221 176.300 -0.003 0.000 0.913 195 R CA 0.726 56.823 56.100 -0.004 0.000 1.075 195 R CB -0.722 29.574 30.300 -0.007 0.000 1.087 195 R HN 0.804 nan 8.270 nan 0.000 0.515 196 G N 1.071 109.870 108.800 -0.000 0.000 2.198 196 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 196 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 196 G C -0.597 174.303 174.900 0.001 0.000 1.042 196 G CA 0.353 45.453 45.100 0.001 0.000 0.791 196 G HN 0.556 nan 8.290 nan 0.000 0.502 197 E N -0.943 119.259 120.200 0.002 0.000 2.317 197 E HA 0.564 4.913 4.350 -0.000 0.000 0.270 197 E C 0.144 176.747 176.600 0.005 0.000 0.885 197 E CA -1.084 55.318 56.400 0.003 0.000 0.760 197 E CB 1.675 31.377 29.700 0.004 0.000 1.227 197 E HN 0.190 nan 8.360 nan 0.000 0.434 198 L N 2.959 124.185 121.223 0.005 0.000 2.315 198 L HA 0.178 4.518 4.340 -0.000 0.000 0.283 198 L C 0.159 177.036 176.870 0.011 0.000 1.089 198 L CA -0.162 54.682 54.840 0.008 0.000 0.833 198 L CB 0.079 42.144 42.059 0.009 0.000 1.170 198 L HN 0.332 nan 8.230 nan 0.000 0.442 199 E N 3.052 123.260 120.200 0.015 0.000 2.197 199 E HA 0.079 4.429 4.350 -0.000 0.000 0.281 199 E C 0.746 177.357 176.600 0.018 0.000 0.995 199 E CA -0.458 55.954 56.400 0.021 0.000 0.808 199 E CB 2.587 32.304 29.700 0.028 0.000 1.093 199 E HN 0.477 nan 8.360 nan 0.000 0.394 200 I N 2.873 123.447 120.570 0.007 0.000 2.361 200 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 200 I C 1.818 177.944 176.117 0.015 0.000 1.133 200 I CA 1.628 62.906 61.300 -0.038 0.000 1.413 200 I CB -0.041 37.831 38.000 -0.213 0.000 1.073 200 I HN 0.442 nan 8.210 nan 0.000 0.424 201 T N 0.422 115.011 114.554 0.058 0.000 2.833 201 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 201 T C 1.497 176.237 174.700 0.068 0.000 1.054 201 T CA 1.627 63.780 62.100 0.088 0.000 1.135 201 T CB -0.330 68.596 68.868 0.097 0.000 0.869 201 T HN 0.394 nan 8.240 nan 0.000 0.466 202 D N 0.965 121.390 120.400 0.042 0.000 2.144 202 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 202 D C 2.160 178.473 176.300 0.022 0.000 0.978 202 D CA 0.519 54.535 54.000 0.026 0.000 0.833 202 D CB -0.202 40.604 40.800 0.010 0.000 0.961 202 D HN 0.283 nan 8.370 nan 0.000 0.470 203 I N 1.724 122.305 120.570 0.017 0.000 2.099 203 I HA -0.266 3.904 4.170 -0.000 0.000 0.239 203 I C 1.910 178.121 176.117 0.157 0.000 1.066 203 I CA 1.180 62.490 61.300 0.017 0.000 1.324 203 I CB -1.088 36.873 38.000 -0.066 0.000 1.037 203 I HN 0.015 nan 8.210 nan 0.000 0.401 204 N N 1.129 119.948 118.700 0.197 0.000 2.137 204 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 204 N C 1.894 177.518 175.510 0.191 0.000 1.017 204 N CA 1.185 54.390 53.050 0.259 0.000 0.859 204 N CB -0.441 38.176 38.487 0.217 0.000 1.002 204 N HN 0.426 nan 8.380 nan 0.000 0.428 205 R N 0.365 120.933 120.500 0.114 0.000 2.120 205 R HA 0.032 4.371 4.340 -0.000 0.000 0.234 205 R C 2.204 178.537 176.300 0.055 0.000 1.123 205 R CA 0.721 56.864 56.100 0.070 0.000 0.975 205 R CB -0.268 30.056 30.300 0.040 0.000 0.866 205 R HN 0.276 nan 8.270 nan 0.000 0.446 206 I N -0.494 120.096 120.570 0.034 0.000 2.163 206 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 206 I C 1.812 177.911 176.117 -0.030 0.000 1.081 206 I CA 1.487 62.761 61.300 -0.044 0.000 1.353 206 I CB -0.377 37.538 38.000 -0.141 0.000 1.054 206 I HN 0.098 nan 8.210 nan 0.000 0.407 207 Y N 0.097 120.407 120.300 0.017 0.000 2.165 207 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 207 Y C 2.402 178.312 175.900 0.017 0.000 1.155 207 Y CA 1.359 59.476 58.100 0.027 0.000 1.164 207 Y CB -0.425 38.074 38.460 0.066 0.000 0.978 207 Y HN 0.136 nan 8.280 nan 0.000 0.513 208 L N 0.486 121.811 121.223 0.171 0.000 2.046 208 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 208 L C 2.054 178.957 176.870 0.054 0.000 1.077 208 L CA 1.840 56.733 54.840 0.089 0.000 0.747 208 L CB -0.679 41.414 42.059 0.057 0.000 0.896 208 L HN 0.206 nan 8.230 nan 0.000 0.432 209 E N -0.963 119.261 120.200 0.039 0.000 2.153 209 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 209 E C 1.967 178.573 176.600 0.011 0.000 0.988 209 E CA 1.138 57.547 56.400 0.014 0.000 0.811 209 E CB -0.017 29.681 29.700 -0.002 0.000 0.746 209 E HN 0.662 nan 8.360 nan 0.000 0.466 210 Q N -0.972 118.837 119.800 0.016 0.000 2.444 210 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 210 Q C 0.882 176.902 176.000 0.033 0.000 0.948 210 Q CA 0.440 56.250 55.803 0.012 0.000 0.946 210 Q CB 0.706 29.441 28.738 -0.005 0.000 1.027 210 Q HN 0.375 nan 8.270 nan 0.000 0.513 211 G N 1.479 110.305 108.800 0.043 0.000 2.147 211 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 211 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 211 G C 0.481 175.414 174.900 0.056 0.000 1.005 211 G CA 0.167 45.291 45.100 0.040 0.000 0.713 211 G HN 0.330 nan 8.290 nan 0.000 0.515 212 R N -1.225 119.334 120.500 0.099 0.000 2.596 212 R HA 0.323 4.663 4.340 -0.000 0.000 0.369 212 R C 0.100 176.464 176.300 0.106 0.000 1.042 212 R CA -0.435 55.741 56.100 0.126 0.000 1.120 212 R CB 0.660 31.096 30.300 0.228 0.000 1.353 212 R HN 0.316 nan 8.270 nan 0.000 0.564 213 L N 1.336 122.604 121.223 0.076 0.000 2.265 213 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 213 L C -0.539 176.310 176.870 -0.035 0.000 1.033 213 L CA -0.023 54.822 54.840 0.010 0.000 0.814 213 L CB 1.775 43.869 42.059 0.058 0.000 1.203 213 L HN -0.119 nan 8.230 nan 0.000 0.423 214 S N 3.798 119.439 115.700 -0.098 0.000 2.499 214 S HA 0.585 5.055 4.470 -0.000 0.000 0.279 214 S C -0.471 174.035 174.600 -0.156 0.000 1.219 214 S CA -0.556 57.571 58.200 -0.122 0.000 1.062 214 S CB 1.405 64.501 63.200 -0.173 0.000 0.978 214 S HN 0.422 nan 8.310 nan 0.000 0.489 215 V N 3.196 123.050 119.914 -0.100 0.000 2.304 215 V HA 0.500 4.620 4.120 -0.000 0.000 0.278 215 V C 0.269 176.272 176.094 -0.151 0.000 1.018 215 V CA -0.822 61.427 62.300 -0.085 0.000 0.814 215 V CB 0.819 32.720 31.823 0.129 0.000 1.021 215 V HN 0.983 nan 8.190 nan 0.000 0.440 216 A N 7.205 129.819 122.820 -0.342 0.000 2.409 216 A HA 0.693 5.013 4.320 -0.000 0.000 0.267 216 A C 0.125 177.620 177.584 -0.148 0.000 1.127 216 A CA -0.338 51.511 52.037 -0.312 0.000 0.795 216 A CB 0.161 18.817 19.000 -0.574 0.000 1.061 216 A HN 0.663 nan 8.150 nan 0.000 0.502 217 M N 3.199 122.730 119.600 -0.114 0.000 2.120 217 M HA 0.259 4.739 4.480 -0.000 0.000 0.354 217 M C -0.152 176.160 176.300 0.021 0.000 1.287 217 M CA -0.011 55.249 55.300 -0.067 0.000 1.103 217 M CB 0.376 32.877 32.600 -0.166 0.000 1.623 217 M HN 0.782 nan 8.290 nan 0.000 0.471 218 M N 2.679 122.330 119.600 0.084 0.000 2.084 218 M HA 0.444 4.924 4.480 -0.000 0.000 0.351 218 M C 0.610 177.044 176.300 0.223 0.000 1.240 218 M CA -0.180 55.168 55.300 0.081 0.000 1.083 218 M CB 0.726 33.322 32.600 -0.007 0.000 1.593 218 M HN 0.847 nan 8.290 nan 0.000 0.463 219 G N 3.746 112.738 108.800 0.320 0.000 2.636 219 G HA2 0.093 4.053 3.960 -0.000 0.000 0.246 219 G HA3 0.093 4.053 3.960 -0.000 0.000 0.246 219 G C 0.699 175.709 174.900 0.183 0.000 1.216 219 G CA -0.650 44.582 45.100 0.220 0.000 0.854 219 G HN 0.955 nan 8.290 nan 0.000 0.572 220 R N 0.237 120.761 120.500 0.039 0.000 2.280 220 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 220 R C 1.836 178.179 176.300 0.072 0.000 1.043 220 R CA 0.937 57.034 56.100 -0.004 0.000 1.006 220 R CB -0.273 29.984 30.300 -0.070 0.000 0.885 220 R HN 0.472 nan 8.270 nan 0.000 0.467 221 G N 0.260 109.075 108.800 0.025 0.000 2.848 221 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.208 221 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.208 221 G C -0.296 174.564 174.900 -0.067 0.000 1.152 221 G CA -0.026 45.047 45.100 -0.044 0.000 0.789 221 G HN 0.193 nan 8.290 nan 0.000 0.531 222 Y N -0.177 120.223 120.300 0.167 0.000 2.403 222 Y HA 0.603 5.153 4.550 -0.000 0.000 0.323 222 Y C 0.407 176.507 175.900 0.334 0.000 1.226 222 Y CA -0.912 57.296 58.100 0.180 0.000 1.235 222 Y CB 1.823 40.339 38.460 0.093 0.000 1.248 222 Y HN 0.082 nan 8.280 nan 0.000 0.489 223 A N 1.798 124.904 122.820 0.478 0.000 2.331 223 A HA 0.517 4.837 4.320 -0.000 0.000 0.320 223 A C -2.093 175.623 177.584 0.220 0.000 1.138 223 A CA -0.535 51.691 52.037 0.315 0.000 0.790 223 A CB 0.408 19.460 19.000 0.087 0.000 1.206 223 A HN 0.760 nan 8.150 nan 0.000 0.470 224 W N 5.433 126.570 121.300 -0.271 0.000 2.363 224 W HA 0.546 5.206 4.660 -0.000 0.000 0.314 224 W C -1.409 174.960 176.519 -0.251 0.000 0.994 224 W CA -1.334 55.842 57.345 -0.283 0.000 1.449 224 W CB 0.402 29.420 29.460 -0.737 0.000 1.248 224 W HN 0.567 nan 8.180 nan 0.000 0.409 225 L N 5.551 126.633 121.223 -0.235 0.000 2.416 225 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 225 L C 0.681 177.267 176.870 -0.474 0.000 1.161 225 L CA 0.113 54.733 54.840 -0.367 0.000 0.845 225 L CB 0.345 42.228 42.059 -0.295 0.000 1.119 225 L HN 0.298 nan 8.230 nan 0.000 0.464 226 D N 1.705 121.858 120.400 -0.413 0.000 2.277 226 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 226 D C 0.607 176.771 176.300 -0.226 0.000 1.134 226 D CA -0.240 53.537 54.000 -0.372 0.000 0.863 226 D CB 1.360 41.997 40.800 -0.273 0.000 1.143 226 D HN 0.601 nan 8.370 nan 0.000 0.458 227 T N -0.073 114.372 114.554 -0.181 0.000 3.182 227 T HA 0.312 4.662 4.350 -0.000 0.000 0.277 227 T C 1.446 176.090 174.700 -0.092 0.000 1.013 227 T CA -0.141 61.893 62.100 -0.111 0.000 0.900 227 T CB 0.471 69.292 68.868 -0.078 0.000 1.098 227 T HN 0.285 nan 8.240 nan 0.000 0.543 228 G N 1.953 110.689 108.800 -0.107 0.000 2.511 228 G HA2 0.268 4.228 3.960 -0.000 0.000 0.217 228 G HA3 0.268 4.228 3.960 -0.000 0.000 0.217 228 G C 0.712 175.525 174.900 -0.144 0.000 1.133 228 G CA 0.828 45.862 45.100 -0.110 0.000 0.792 228 G HN 0.752 nan 8.290 nan 0.000 0.539 229 T N -4.690 109.781 114.554 -0.138 0.000 2.887 229 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 229 T C 0.801 175.418 174.700 -0.139 0.000 1.087 229 T CA -0.707 61.282 62.100 -0.185 0.000 1.009 229 T CB 1.597 70.401 68.868 -0.107 0.000 1.203 229 T HN 0.050 nan 8.240 nan 0.000 0.518 230 H N 0.016 119.079 119.070 -0.012 0.000 2.352 230 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 230 H C 2.168 177.492 175.328 -0.007 0.000 1.097 230 H CA 2.225 58.271 56.048 -0.003 0.000 1.311 230 H CB -0.039 29.726 29.762 0.005 0.000 1.377 230 H HN 0.799 nan 8.280 nan 0.000 0.504 231 Q N 1.048 120.912 119.800 0.106 0.000 2.046 231 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 231 Q C 2.531 178.543 176.000 0.021 0.000 0.975 231 Q CA 2.176 58.012 55.803 0.055 0.000 0.836 231 Q CB 0.076 28.835 28.738 0.035 0.000 0.896 231 Q HN 0.438 nan 8.270 nan 0.000 0.428 232 S N 0.007 115.702 115.700 -0.008 0.000 2.423 232 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 232 S C 1.949 176.526 174.600 -0.039 0.000 1.014 232 S CA 0.877 59.054 58.200 -0.039 0.000 0.965 232 S CB -0.471 62.685 63.200 -0.073 0.000 0.785 232 S HN 0.456 nan 8.310 nan 0.000 0.495 233 L N 0.686 121.899 121.223 -0.015 0.000 2.046 233 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 233 L C 2.624 179.501 176.870 0.011 0.000 1.077 233 L CA 1.401 56.238 54.840 -0.005 0.000 0.747 233 L CB -0.585 41.494 42.059 0.033 0.000 0.896 233 L HN 0.321 nan 8.230 nan 0.000 0.432 234 I N -0.259 120.328 120.570 0.030 0.000 2.163 234 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 234 I C 2.420 178.551 176.117 0.023 0.000 1.085 234 I CA 1.418 62.737 61.300 0.033 0.000 1.347 234 I CB -0.336 37.685 38.000 0.035 0.000 1.044 234 I HN 0.279 nan 8.210 nan 0.000 0.408 235 E N 0.959 121.166 120.200 0.013 0.000 2.058 235 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 235 E C 2.345 178.959 176.600 0.024 0.000 0.997 235 E CA 1.480 57.891 56.400 0.018 0.000 0.801 235 E CB -0.252 29.448 29.700 -0.000 0.000 0.746 235 E HN 0.533 nan 8.360 nan 0.000 0.450 236 A N 0.731 123.535 122.820 -0.026 0.000 1.908 236 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 236 A C 2.339 179.925 177.584 0.003 0.000 1.181 236 A CA 1.839 53.842 52.037 -0.057 0.000 0.627 236 A CB -0.549 18.376 19.000 -0.125 0.000 0.818 236 A HN 0.142 nan 8.150 nan 0.000 0.445 237 S N 0.088 115.799 115.700 0.019 0.000 2.356 237 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 237 S C 2.034 176.644 174.600 0.016 0.000 1.032 237 S CA 1.137 59.375 58.200 0.064 0.000 1.005 237 S CB -0.482 62.780 63.200 0.104 0.000 0.867 237 S HN 0.674 nan 8.310 nan 0.000 0.449 238 N N 0.396 119.101 118.700 0.009 0.000 2.149 238 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 238 N C 1.539 177.017 175.510 -0.053 0.000 1.019 238 N CA 1.004 54.027 53.050 -0.045 0.000 0.857 238 N CB -0.263 38.219 38.487 -0.008 0.000 0.997 238 N HN 0.394 nan 8.380 nan 0.000 0.426 239 F N 1.815 121.686 119.950 -0.133 0.000 2.075 239 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 239 F C 2.239 177.914 175.800 -0.208 0.000 1.113 239 F CA 1.043 58.955 58.000 -0.148 0.000 1.218 239 F CB -0.164 38.768 39.000 -0.114 0.000 0.984 239 F HN -0.069 nan 8.300 nan 0.000 0.472 240 I N 0.896 121.512 120.570 0.077 0.000 2.163 240 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 240 I C 2.759 178.714 176.117 -0.270 0.000 1.085 240 I CA 1.578 62.860 61.300 -0.031 0.000 1.347 240 I CB -2.194 35.886 38.000 0.134 0.000 1.044 240 I HN 0.262 nan 8.210 nan 0.000 0.408 241 A N 0.281 122.775 122.820 -0.544 0.000 1.933 241 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 241 A C 2.442 179.717 177.584 -0.514 0.000 1.175 241 A CA 2.360 53.768 52.037 -1.048 0.000 0.628 241 A CB -1.065 17.180 19.000 -1.258 0.000 0.814 241 A HN 0.414 nan 8.150 nan 0.000 0.444 242 T N 0.425 114.746 114.554 -0.389 0.000 2.746 242 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 242 T C 1.795 176.315 174.700 -0.299 0.000 1.039 242 T CA 1.485 63.397 62.100 -0.314 0.000 1.142 242 T CB -0.282 68.392 68.868 -0.324 0.000 0.866 242 T HN 0.300 nan 8.240 nan 0.000 0.444 243 I N 1.540 121.887 120.570 -0.372 0.000 2.179 243 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 243 I C 2.417 178.442 176.117 -0.153 0.000 1.088 243 I CA 1.460 62.577 61.300 -0.305 0.000 1.357 243 I CB -1.234 36.501 38.000 -0.441 0.000 1.051 243 I HN 0.410 nan 8.210 nan 0.000 0.409 244 E N 0.558 120.677 120.200 -0.135 0.000 2.072 244 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 244 E C 1.976 178.560 176.600 -0.027 0.000 0.985 244 E CA 1.102 57.478 56.400 -0.041 0.000 0.801 244 E CB -0.110 29.616 29.700 0.043 0.000 0.750 244 E HN 0.584 nan 8.360 nan 0.000 0.452 245 E N 0.501 120.660 120.200 -0.068 0.000 2.208 245 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 245 E C 2.048 178.630 176.600 -0.030 0.000 0.988 245 E CA 0.515 56.897 56.400 -0.031 0.000 0.828 245 E CB 0.044 29.712 29.700 -0.052 0.000 0.763 245 E HN -0.043 nan 8.360 nan 0.000 0.478 246 R N 1.547 122.013 120.500 -0.056 0.000 2.062 246 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 246 R C 1.807 178.100 176.300 -0.012 0.000 1.128 246 R CA 1.690 57.765 56.100 -0.042 0.000 0.960 246 R CB -0.194 30.065 30.300 -0.069 0.000 0.855 246 R HN 0.133 nan 8.270 nan 0.000 0.432 247 Q N -0.981 118.818 119.800 -0.003 0.000 2.331 247 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 247 Q C 0.714 176.746 176.000 0.053 0.000 0.944 247 Q CA 0.724 56.545 55.803 0.029 0.000 0.892 247 Q CB 0.346 29.110 28.738 0.045 0.000 0.983 247 Q HN 0.638 nan 8.270 nan 0.000 0.482 248 G N 1.060 109.893 108.800 0.054 0.000 2.168 248 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 248 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 248 G C -0.141 174.857 174.900 0.165 0.000 0.997 248 G CA 0.364 45.520 45.100 0.094 0.000 0.708 248 G HN 0.215 nan 8.290 nan 0.000 0.520 249 L N -1.059 120.240 121.223 0.127 0.000 2.370 249 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 249 L C 0.433 177.306 176.870 0.004 0.000 1.002 249 L CA -1.220 53.729 54.840 0.182 0.000 0.818 249 L CB 1.859 44.026 42.059 0.180 0.000 1.325 249 L HN -0.060 nan 8.230 nan 0.000 0.418 250 K N 0.842 121.156 120.400 -0.144 0.000 2.118 250 K HA 0.508 4.827 4.320 -0.000 0.000 0.264 250 K C -0.930 175.693 176.600 0.037 0.000 1.000 250 K CA -0.651 55.532 56.287 -0.173 0.000 0.929 250 K CB 1.958 34.194 32.500 -0.441 0.000 1.021 250 K HN 0.213 nan 8.250 nan 0.000 0.463 251 V N 1.890 121.869 119.914 0.107 0.000 2.439 251 V HA 0.036 4.155 4.120 -0.000 0.000 0.282 251 V C 0.220 176.400 176.094 0.143 0.000 1.039 251 V CA -0.279 62.149 62.300 0.212 0.000 0.913 251 V CB 1.191 33.216 31.823 0.337 0.000 0.983 251 V HN 0.977 nan 8.190 nan 0.000 0.460 252 S N 1.926 117.692 115.700 0.110 0.000 3.706 252 S HA -0.188 4.282 4.470 -0.000 0.000 0.363 252 S C 0.226 174.767 174.600 -0.099 0.000 0.999 252 S CA 0.657 58.847 58.200 -0.018 0.000 1.143 252 S CB -0.982 62.174 63.200 -0.075 0.000 0.902 252 S HN 1.079 nan 8.310 nan 0.000 0.476 253 C N 2.292 121.564 119.300 -0.047 0.000 2.256 253 C HA 0.471 4.931 4.460 -0.000 0.000 0.333 253 C C -0.432 174.450 174.990 -0.180 0.000 1.183 253 C CA -2.083 56.908 59.018 -0.044 0.000 1.692 253 C CB -0.113 27.607 27.740 -0.033 0.000 2.274 253 C HN 0.396 nan 8.230 nan 0.000 0.509 254 P HA -0.124 nan 4.420 nan 0.000 0.217 254 P C 1.109 178.005 177.300 -0.673 0.000 1.148 254 P CA 1.581 64.310 63.100 -0.618 0.000 0.828 254 P CB 0.223 31.230 31.700 -1.155 0.000 0.783 255 E N -0.425 119.343 120.200 -0.719 0.000 2.106 255 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 255 E C 2.082 178.576 176.600 -0.178 0.000 0.984 255 E CA 1.015 57.106 56.400 -0.515 0.000 0.806 255 E CB -0.536 29.007 29.700 -0.262 0.000 0.750 255 E HN 0.433 nan 8.360 nan 0.000 0.458 256 E N 0.654 120.791 120.200 -0.105 0.000 2.072 256 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 256 E C 1.953 178.545 176.600 -0.015 0.000 0.985 256 E CA 0.916 57.329 56.400 0.022 0.000 0.801 256 E CB -0.074 29.675 29.700 0.081 0.000 0.750 256 E HN 0.229 nan 8.360 nan 0.000 0.452 257 I N 1.175 121.685 120.570 -0.101 0.000 2.226 257 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 257 I C 2.612 178.559 176.117 -0.283 0.000 1.100 257 I CA 1.051 62.256 61.300 -0.159 0.000 1.374 257 I CB -0.359 37.560 38.000 -0.135 0.000 1.057 257 I HN 0.229 nan 8.210 nan 0.000 0.413 258 A N 0.699 123.391 122.820 -0.215 0.000 1.908 258 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 258 A C 2.234 179.753 177.584 -0.109 0.000 1.181 258 A CA 1.628 53.544 52.037 -0.201 0.000 0.627 258 A CB -0.967 18.120 19.000 0.145 0.000 0.818 258 A HN 0.464 nan 8.150 nan 0.000 0.445 259 F N 0.689 120.544 119.950 -0.159 0.000 2.134 259 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 259 F C 2.293 178.008 175.800 -0.142 0.000 1.097 259 F CA 1.694 59.629 58.000 -0.109 0.000 1.264 259 F CB -0.348 38.594 39.000 -0.095 0.000 1.001 259 F HN 0.122 nan 8.300 nan 0.000 0.479 260 R N 0.098 120.430 120.500 -0.280 0.000 2.148 260 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 260 R C 1.859 177.952 176.300 -0.345 0.000 1.088 260 R CA 1.055 56.919 56.100 -0.393 0.000 0.985 260 R CB -0.197 29.959 30.300 -0.239 0.000 0.880 260 R HN 0.259 nan 8.270 nan 0.000 0.451 261 K N -0.384 119.766 120.400 -0.417 0.000 2.444 261 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 261 K C 0.655 177.089 176.600 -0.276 0.000 1.024 261 K CA 0.537 56.558 56.287 -0.443 0.000 1.077 261 K CB 0.787 32.780 32.500 -0.845 0.000 0.833 261 K HN 0.335 nan 8.250 nan 0.000 0.517 262 G N 1.258 109.934 108.800 -0.207 0.000 2.143 262 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.248 262 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.248 262 G C 0.477 175.508 174.900 0.217 0.000 0.991 262 G CA -0.021 45.076 45.100 -0.005 0.000 0.689 262 G HN 0.219 nan 8.290 nan 0.000 0.522 263 F N 0.371 120.358 119.950 0.061 0.000 2.259 263 F HA 0.304 4.831 4.527 -0.000 0.000 0.298 263 F C 1.939 177.806 175.800 0.111 0.000 1.088 263 F CA 0.519 58.569 58.000 0.083 0.000 1.358 263 F CB -0.320 38.739 39.000 0.099 0.000 1.040 263 F HN 0.546 nan 8.300 nan 0.000 0.505 264 I N -1.790 118.977 120.570 0.328 0.000 3.042 264 I HA 0.560 4.729 4.170 -0.000 0.000 0.310 264 I C -1.307 174.977 176.117 0.279 0.000 1.117 264 I CA -1.255 60.203 61.300 0.263 0.000 1.003 264 I CB 2.461 40.617 38.000 0.260 0.000 1.228 264 I HN -0.130 nan 8.210 nan 0.000 0.443 265 D N 2.449 122.982 120.400 0.222 0.000 2.350 265 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 265 D C 0.981 177.374 176.300 0.155 0.000 0.989 265 D CA -0.855 53.291 54.000 0.244 0.000 0.921 265 D CB 1.977 42.868 40.800 0.151 0.000 1.297 265 D HN 0.374 nan 8.370 nan 0.000 0.490 266 V N 0.477 120.507 119.914 0.192 0.000 2.311 266 V HA -0.366 3.753 4.120 -0.000 0.000 0.259 266 V C 2.268 178.286 176.094 -0.128 0.000 1.086 266 V CA 2.519 64.757 62.300 -0.102 0.000 1.078 266 V CB -1.177 30.637 31.823 -0.015 0.000 0.668 266 V HN 0.840 nan 8.190 nan 0.000 0.452 267 E N 0.087 120.270 120.200 -0.028 0.000 2.110 267 E HA -0.313 4.037 4.350 -0.000 0.000 0.193 267 E C 2.262 178.852 176.600 -0.017 0.000 0.988 267 E CA 1.451 57.837 56.400 -0.022 0.000 0.804 267 E CB -0.074 29.634 29.700 0.012 0.000 0.745 267 E HN 0.690 nan 8.360 nan 0.000 0.458 268 Q N 0.025 119.828 119.800 0.005 0.000 2.230 268 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 268 Q C 1.885 177.888 176.000 0.004 0.000 0.963 268 Q CA 1.166 56.989 55.803 0.034 0.000 0.866 268 Q CB 0.115 28.903 28.738 0.084 0.000 0.931 268 Q HN 0.192 nan 8.270 nan 0.000 0.452 269 V N 0.635 120.484 119.914 -0.108 0.000 2.379 269 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 269 V C 2.289 178.306 176.094 -0.129 0.000 1.044 269 V CA 1.972 64.164 62.300 -0.180 0.000 1.036 269 V CB -0.500 31.005 31.823 -0.530 0.000 0.664 269 V HN 0.360 nan 8.190 nan 0.000 0.453 270 R N 0.327 120.727 120.500 -0.167 0.000 2.083 270 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 270 R C 2.414 178.741 176.300 0.045 0.000 1.137 270 R CA 1.914 57.961 56.100 -0.089 0.000 0.951 270 R CB -0.470 29.763 30.300 -0.111 0.000 0.851 270 R HN 0.454 nan 8.270 nan 0.000 0.434 271 K N 1.249 121.670 120.400 0.035 0.000 2.074 271 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 271 K C 2.090 178.743 176.600 0.088 0.000 1.048 271 K CA 1.443 57.768 56.287 0.063 0.000 0.926 271 K CB -0.135 32.396 32.500 0.052 0.000 0.713 271 K HN 0.125 nan 8.250 nan 0.000 0.444 272 L N -0.064 121.221 121.223 0.103 0.000 2.093 272 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 272 L C 2.625 179.592 176.870 0.163 0.000 1.085 272 L CA 1.106 56.037 54.840 0.152 0.000 0.755 272 L CB -0.558 41.632 42.059 0.217 0.000 0.904 272 L HN 0.265 nan 8.230 nan 0.000 0.435 273 A N -0.258 122.656 122.820 0.157 0.000 1.929 273 A HA -0.091 4.228 4.320 -0.000 0.000 0.216 273 A C 2.386 180.079 177.584 0.182 0.000 1.176 273 A CA 1.218 53.376 52.037 0.201 0.000 0.628 273 A CB -0.708 18.446 19.000 0.256 0.000 0.816 273 A HN 0.147 nan 8.150 nan 0.000 0.444 274 V N 0.724 120.737 119.914 0.164 0.000 2.332 274 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 274 V C -0.449 175.681 176.094 0.059 0.000 1.055 274 V CA 2.491 64.851 62.300 0.100 0.000 1.038 274 V CB -1.307 30.573 31.823 0.095 0.000 0.651 274 V HN 0.449 nan 8.190 nan 0.000 0.450 275 P HA 0.034 nan 4.420 nan 0.000 0.242 275 P C 1.002 178.338 177.300 0.060 0.000 1.197 275 P CA 1.042 64.174 63.100 0.053 0.000 0.765 275 P CB 0.024 31.757 31.700 0.055 0.000 0.936 276 L N -2.533 118.740 121.223 0.085 0.000 2.966 276 L HA 0.222 4.562 4.340 -0.000 0.000 0.262 276 L C 1.538 178.464 176.870 0.094 0.000 1.165 276 L CA -0.189 54.711 54.840 0.101 0.000 0.978 276 L CB 0.014 42.169 42.059 0.161 0.000 1.337 276 L HN -0.167 nan 8.230 nan 0.000 0.563 277 I N 1.414 122.018 120.570 0.057 0.000 2.700 277 I HA -0.275 3.895 4.170 -0.000 0.000 0.261 277 I C 2.521 178.645 176.117 0.011 0.000 1.219 277 I CA 1.405 62.714 61.300 0.015 0.000 1.463 277 I CB -0.107 37.845 38.000 -0.079 0.000 1.092 277 I HN 0.254 nan 8.210 nan 0.000 0.452 278 K N 0.677 121.088 120.400 0.018 0.000 2.442 278 K HA -0.095 4.224 4.320 -0.000 0.000 0.198 278 K C 0.209 176.826 176.600 0.029 0.000 1.042 278 K CA 0.697 56.992 56.287 0.015 0.000 0.958 278 K CB -0.664 31.843 32.500 0.011 0.000 0.766 278 K HN 0.497 nan 8.250 nan 0.000 0.474 279 N N -0.791 117.941 118.700 0.053 0.000 2.509 279 N HA 0.096 4.835 4.740 -0.000 0.000 0.280 279 N C -0.157 175.414 175.510 0.101 0.000 1.306 279 N CA -0.961 52.129 53.050 0.067 0.000 0.782 279 N CB 0.642 39.167 38.487 0.063 0.000 1.493 279 N HN -0.221 nan 8.380 nan 0.000 0.498 280 N N -0.784 117.975 118.700 0.098 0.000 2.289 280 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 280 N C 0.635 176.245 175.510 0.166 0.000 1.016 280 N CA 0.917 54.031 53.050 0.107 0.000 0.872 280 N CB -0.124 38.404 38.487 0.068 0.000 0.973 280 N HN 0.569 nan 8.380 nan 0.000 0.433 281 Y N 1.066 121.400 120.300 0.056 0.000 2.184 281 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 281 Y C 2.456 178.451 175.900 0.159 0.000 1.129 281 Y CA 1.646 59.802 58.100 0.092 0.000 1.144 281 Y CB -0.460 38.034 38.460 0.057 0.000 0.995 281 Y HN -0.030 nan 8.280 nan 0.000 0.513 282 G N -0.648 108.366 108.800 0.356 0.000 2.432 282 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 282 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 282 G C 1.380 176.401 174.900 0.200 0.000 1.135 282 G CA 0.833 46.093 45.100 0.266 0.000 0.767 282 G HN 0.440 nan 8.290 nan 0.000 0.550 283 Q N -1.088 118.811 119.800 0.165 0.000 2.084 283 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 283 Q C 2.177 178.270 176.000 0.156 0.000 0.978 283 Q CA 1.305 57.189 55.803 0.134 0.000 0.844 283 Q CB -0.304 28.492 28.738 0.097 0.000 0.898 283 Q HN 0.623 nan 8.270 nan 0.000 0.426 284 Y N 1.221 121.527 120.300 0.010 0.000 2.097 284 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 284 Y C 1.784 177.651 175.900 -0.055 0.000 1.152 284 Y CA 1.544 59.613 58.100 -0.052 0.000 1.136 284 Y CB -0.211 38.146 38.460 -0.171 0.000 0.975 284 Y HN 0.025 nan 8.280 nan 0.000 0.498 285 L N -1.304 119.938 121.223 0.031 0.000 2.042 285 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 285 L C 2.278 179.080 176.870 -0.113 0.000 1.076 285 L CA 1.942 56.747 54.840 -0.058 0.000 0.749 285 L CB -0.908 41.201 42.059 0.084 0.000 0.893 285 L HN 0.312 nan 8.230 nan 0.000 0.432 286 Y N 0.753 120.993 120.300 -0.099 0.000 2.220 286 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 286 Y C 2.767 178.585 175.900 -0.136 0.000 1.129 286 Y CA 1.508 59.548 58.100 -0.099 0.000 1.161 286 Y CB -0.044 38.390 38.460 -0.043 0.000 0.997 286 Y HN -0.036 nan 8.280 nan 0.000 0.522 287 K N 0.405 120.804 120.400 -0.001 0.000 2.152 287 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 287 K C 1.873 178.357 176.600 -0.194 0.000 1.048 287 K CA 1.765 58.008 56.287 -0.074 0.000 0.933 287 K CB -0.344 32.112 32.500 -0.074 0.000 0.721 287 K HN 0.446 nan 8.250 nan 0.000 0.447 288 M N 0.409 119.827 119.600 -0.303 0.000 2.149 288 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 288 M C 1.834 178.044 176.300 -0.149 0.000 1.064 288 M CA 2.134 57.288 55.300 -0.242 0.000 1.102 288 M CB -0.573 31.859 32.600 -0.280 0.000 1.369 288 M HN 0.192 nan 8.290 nan 0.000 0.408 289 T N -1.673 112.700 114.554 -0.301 0.000 3.272 289 T HA 0.155 4.504 4.350 -0.000 0.000 0.250 289 T C 0.499 175.090 174.700 -0.180 0.000 1.082 289 T CA -0.116 61.813 62.100 -0.286 0.000 0.968 289 T CB 0.043 68.616 68.868 -0.491 0.000 1.015 289 T HN 0.348 nan 8.240 nan 0.000 0.563 290 K N 0.166 120.493 120.400 -0.121 0.000 1.728 290 K HA 0.576 4.895 4.320 -0.000 0.000 0.279 290 K C 0.546 177.131 176.600 -0.025 0.000 0.920 290 K CA -0.490 55.763 56.287 -0.057 0.000 0.809 290 K CB -0.464 32.016 32.500 -0.032 0.000 2.860 290 K HN 0.115 nan 8.250 nan 0.000 1.027 291 D N 0.000 120.393 120.400 -0.011 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 291 D CB 0.000 nan 40.800 nan 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683