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 2zxw_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.534 177.584 -0.084 0.000 1.274 2 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 2 A CB 0.000 18.882 19.000 -0.197 0.000 0.831 3 Y N -0.902 119.381 120.300 -0.029 0.000 2.587 3 Y HA 0.848 5.398 4.550 0.000 0.000 0.337 3 Y C -2.678 173.206 175.900 -0.027 0.000 1.065 3 Y CA -3.162 54.919 58.100 -0.031 0.000 1.126 3 Y CB -0.115 38.333 38.460 -0.020 0.000 1.279 3 Y HN 0.434 nan 8.280 nan 0.000 0.489 4 P HA 0.129 nan 4.420 nan 0.000 0.269 4 P C -0.398 176.949 177.300 0.078 0.000 1.209 4 P CA 0.110 63.244 63.100 0.056 0.000 0.776 4 P CB 0.320 32.054 31.700 0.057 0.000 0.876 5 M N -1.409 118.198 119.600 0.011 0.000 2.393 5 M HA -0.271 4.209 4.480 0.000 0.000 0.201 5 M C 0.103 176.399 176.300 -0.008 0.000 0.403 5 M CA 0.839 56.144 55.300 0.009 0.000 0.471 5 M CB -1.130 31.495 32.600 0.042 0.000 1.669 5 M HN 0.506 nan 8.290 nan 0.000 0.864 6 Q N 0.274 119.995 119.800 -0.132 0.000 2.288 6 Q HA 0.363 4.703 4.340 0.000 0.000 0.254 6 Q C 0.635 176.545 176.000 -0.151 0.000 0.932 6 Q CA -0.347 55.308 55.803 -0.247 0.000 0.902 6 Q CB 0.902 29.204 28.738 -0.726 0.000 1.203 6 Q HN 0.613 nan 8.270 nan 0.000 0.415 7 L N 2.152 123.325 121.223 -0.084 0.000 2.349 7 L HA 0.334 4.674 4.340 0.000 0.000 0.200 7 L C 1.103 177.899 176.870 -0.124 0.000 1.064 7 L CA 0.580 55.380 54.840 -0.067 0.000 0.821 7 L CB 0.040 42.100 42.059 0.002 0.000 1.027 7 L HN 0.751 nan 8.230 nan 0.000 0.476 8 G N -1.009 107.723 108.800 -0.113 0.000 3.039 8 G HA2 0.375 4.335 3.960 0.000 0.000 0.159 8 G HA3 0.375 4.335 3.960 0.000 0.000 0.159 8 G C -0.933 173.812 174.900 -0.257 0.000 1.284 8 G CA -0.584 44.399 45.100 -0.196 0.000 0.996 8 G HN -0.154 nan 8.290 nan 0.000 0.592 9 F N 0.950 120.858 119.950 -0.070 0.000 2.418 9 F HA 0.269 4.796 4.527 -0.000 0.000 0.341 9 F C 1.315 177.104 175.800 -0.018 0.000 1.120 9 F CA -0.274 57.681 58.000 -0.076 0.000 1.232 9 F CB 0.946 39.893 39.000 -0.088 0.000 1.175 9 F HN 0.228 nan 8.300 nan 0.000 0.569 10 Q N 1.423 121.352 119.800 0.215 0.000 2.386 10 Q HA -0.011 4.329 4.340 0.000 0.000 0.282 10 Q C -0.853 175.253 176.000 0.177 0.000 1.050 10 Q CA -0.277 55.636 55.803 0.184 0.000 0.918 10 Q CB 0.347 29.168 28.738 0.140 0.000 1.266 10 Q HN 0.459 nan 8.270 nan 0.000 0.423 11 D N 0.796 121.305 120.400 0.182 0.000 2.455 11 D HA 0.156 4.796 4.640 0.000 0.000 0.241 11 D C -0.587 175.750 176.300 0.060 0.000 1.138 11 D CA 0.202 54.275 54.000 0.121 0.000 0.877 11 D CB 0.619 41.492 40.800 0.121 0.000 1.187 11 D HN 0.555 nan 8.370 nan 0.000 0.451 12 A N 2.294 125.121 122.820 0.011 0.000 2.522 12 A HA 0.208 4.528 4.320 0.000 0.000 0.256 12 A C 1.002 178.552 177.584 -0.057 0.000 1.086 12 A CA 0.105 52.114 52.037 -0.047 0.000 0.763 12 A CB 0.115 19.077 19.000 -0.062 0.000 1.024 12 A HN 0.555 nan 8.150 nan 0.000 0.502 13 T N 1.280 115.758 114.554 -0.126 0.000 3.054 13 T HA 0.235 4.585 4.350 0.000 0.000 0.255 13 T C 0.532 175.106 174.700 -0.211 0.000 1.035 13 T CA 0.741 62.706 62.100 -0.225 0.000 0.941 13 T CB -0.320 68.240 68.868 -0.513 0.000 1.026 13 T HN 0.982 nan 8.240 nan 0.000 0.533 14 S N -0.099 115.514 115.700 -0.145 0.000 2.588 14 S HA 0.525 4.995 4.470 0.000 0.000 0.275 14 S C -2.718 171.839 174.600 -0.071 0.000 1.130 14 S CA -1.415 56.719 58.200 -0.110 0.000 0.855 14 S CB 2.109 65.239 63.200 -0.116 0.000 1.116 14 S HN -0.273 nan 8.310 nan 0.000 0.472 15 P HA -0.100 nan 4.420 nan 0.000 0.216 15 P C 1.364 178.650 177.300 -0.024 0.000 1.153 15 P CA 0.924 64.011 63.100 -0.023 0.000 0.858 15 P CB -0.024 31.666 31.700 -0.017 0.000 0.789 16 I N -1.765 118.780 120.570 -0.042 0.000 2.252 16 I HA -0.178 3.992 4.170 0.000 0.000 0.245 16 I C 2.202 178.277 176.117 -0.070 0.000 1.102 16 I CA 1.535 62.806 61.300 -0.048 0.000 1.385 16 I CB -1.408 36.559 38.000 -0.056 0.000 1.064 16 I HN 0.018 nan 8.210 nan 0.000 0.414 17 M N 0.944 120.486 119.600 -0.097 0.000 2.108 17 M HA -0.210 4.270 4.480 0.000 0.000 0.261 17 M C 2.092 178.307 176.300 -0.141 0.000 1.066 17 M CA 1.736 56.950 55.300 -0.144 0.000 1.107 17 M CB -0.550 31.959 32.600 -0.152 0.000 1.356 17 M HN 0.182 nan 8.290 nan 0.000 0.406 18 E N -0.720 119.429 120.200 -0.085 0.000 2.085 18 E HA -0.268 4.082 4.350 0.000 0.000 0.194 18 E C 1.980 178.553 176.600 -0.045 0.000 0.994 18 E CA 1.574 57.931 56.400 -0.071 0.000 0.801 18 E CB -0.145 29.574 29.700 0.032 0.000 0.743 18 E HN 0.573 nan 8.360 nan 0.000 0.453 19 E N 0.672 120.889 120.200 0.028 0.000 2.077 19 E HA -0.161 4.189 4.350 0.000 0.000 0.193 19 E C 1.994 178.643 176.600 0.081 0.000 0.989 19 E CA 0.869 57.326 56.400 0.095 0.000 0.800 19 E CB -0.058 29.672 29.700 0.050 0.000 0.746 19 E HN 0.183 nan 8.360 nan 0.000 0.452 20 L N 0.090 121.307 121.223 -0.009 0.000 2.131 20 L HA -0.175 4.165 4.340 0.000 0.000 0.210 20 L C 2.406 179.263 176.870 -0.022 0.000 1.092 20 L CA 0.689 55.531 54.840 0.004 0.000 0.759 20 L CB -0.423 41.542 42.059 -0.156 0.000 0.903 20 L HN 0.237 nan 8.230 nan 0.000 0.435 21 L N -0.903 120.219 121.223 -0.168 0.000 2.017 21 L HA -0.235 4.105 4.340 0.000 0.000 0.208 21 L C 2.861 179.669 176.870 -0.104 0.000 1.073 21 L CA 1.196 55.935 54.840 -0.170 0.000 0.745 21 L CB -0.819 41.052 42.059 -0.312 0.000 0.894 21 L HN 0.415 nan 8.230 nan 0.000 0.432 22 H N -1.374 117.774 119.070 0.129 0.000 2.389 22 H HA -0.185 4.371 4.556 0.000 0.000 0.299 22 H C 2.061 177.504 175.328 0.191 0.000 1.081 22 H CA 1.566 57.696 56.048 0.137 0.000 1.345 22 H CB -0.520 29.300 29.762 0.097 0.000 1.393 22 H HN 0.327 nan 8.280 nan 0.000 0.520 23 F N 1.604 121.656 119.950 0.171 0.000 2.146 23 F HA -0.215 4.312 4.527 0.000 0.000 0.298 23 F C 2.931 178.849 175.800 0.196 0.000 1.096 23 F CA 1.524 59.629 58.000 0.176 0.000 1.275 23 F CB -0.267 38.806 39.000 0.122 0.000 1.008 23 F HN 0.173 nan 8.300 nan 0.000 0.480 24 H N 0.000 119.064 119.070 -0.011 0.000 2.352 24 H HA -0.176 4.380 4.556 0.000 0.000 0.299 24 H C 1.502 176.773 175.328 -0.095 0.000 1.097 24 H CA 2.085 58.075 56.048 -0.097 0.000 1.311 24 H CB -0.319 29.560 29.762 0.196 0.000 1.377 24 H HN 0.276 nan 8.280 nan 0.000 0.504 25 D N -0.566 119.811 120.400 -0.038 0.000 2.144 25 D HA -0.140 4.500 4.640 0.000 0.000 0.199 25 D C 2.180 178.424 176.300 -0.094 0.000 0.984 25 D CA 1.364 55.330 54.000 -0.058 0.000 0.834 25 D CB -0.526 40.342 40.800 0.112 0.000 0.955 25 D HN 0.587 nan 8.370 nan 0.000 0.465 26 H N 0.126 119.110 119.070 -0.143 0.000 2.321 26 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 26 H C 1.753 176.931 175.328 -0.249 0.000 1.087 26 H CA 2.338 58.305 56.048 -0.135 0.000 1.319 26 H CB -0.239 29.493 29.762 -0.050 0.000 1.379 26 H HN -0.062 nan 8.280 nan 0.000 0.501 27 T N 1.014 115.202 114.554 -0.609 0.000 2.701 27 T HA -0.126 4.224 4.350 0.000 0.000 0.263 27 T C 2.005 176.402 174.700 -0.505 0.000 1.040 27 T CA 1.179 62.889 62.100 -0.650 0.000 1.147 27 T CB -0.519 67.899 68.868 -0.749 0.000 0.865 27 T HN 0.213 nan 8.240 nan 0.000 0.426 28 L N 1.096 121.972 121.223 -0.578 0.000 2.129 28 L HA -0.029 4.311 4.340 0.000 0.000 0.212 28 L C 2.271 178.919 176.870 -0.370 0.000 1.087 28 L CA 1.610 56.104 54.840 -0.576 0.000 0.757 28 L CB -0.637 40.986 42.059 -0.726 0.000 0.896 28 L HN 0.276 nan 8.230 nan 0.000 0.434 29 M N -1.214 118.260 119.600 -0.210 0.000 2.099 29 M HA -0.220 4.260 4.480 0.000 0.000 0.262 29 M C 2.263 178.528 176.300 -0.058 0.000 1.067 29 M CA 2.006 57.283 55.300 -0.038 0.000 1.124 29 M CB -0.217 32.367 32.600 -0.027 0.000 1.353 29 M HN 0.307 nan 8.290 nan 0.000 0.410 30 I N -0.151 120.314 120.570 -0.176 0.000 2.151 30 I HA -0.311 3.859 4.170 0.000 0.000 0.243 30 I C 2.292 178.347 176.117 -0.104 0.000 1.080 30 I CA 1.244 62.457 61.300 -0.146 0.000 1.339 30 I CB -0.629 37.240 38.000 -0.218 0.000 1.039 30 I HN 0.150 nan 8.210 nan 0.000 0.409 31 V N 0.446 120.258 119.914 -0.171 0.000 2.343 31 V HA -0.291 3.829 4.120 0.000 0.000 0.247 31 V C 2.247 178.307 176.094 -0.057 0.000 1.051 31 V CA 1.981 64.184 62.300 -0.161 0.000 1.036 31 V CB -0.669 30.985 31.823 -0.282 0.000 0.654 31 V HN 0.312 nan 8.190 nan 0.000 0.451 32 F N -1.160 118.742 119.950 -0.080 0.000 2.146 32 F HA -0.178 4.349 4.527 0.000 0.000 0.298 32 F C 2.297 178.070 175.800 -0.045 0.000 1.096 32 F CA 0.728 58.693 58.000 -0.058 0.000 1.275 32 F CB -0.105 38.858 39.000 -0.061 0.000 1.008 32 F HN 0.130 nan 8.300 nan 0.000 0.480 33 L N 0.325 121.642 121.223 0.157 0.000 1.994 33 L HA -0.230 4.110 4.340 0.000 0.000 0.208 33 L C 2.227 179.129 176.870 0.054 0.000 1.071 33 L CA 1.808 56.690 54.840 0.070 0.000 0.745 33 L CB -1.152 40.927 42.059 0.034 0.000 0.892 33 L HN 0.125 nan 8.230 nan 0.000 0.431 34 I N -0.700 119.892 120.570 0.037 0.000 2.179 34 I HA -0.311 3.859 4.170 0.000 0.000 0.242 34 I C 2.541 178.679 176.117 0.035 0.000 1.088 34 I CA 1.527 62.842 61.300 0.024 0.000 1.357 34 I CB -0.319 37.680 38.000 -0.001 0.000 1.051 34 I HN 0.296 nan 8.210 nan 0.000 0.409 35 S N 0.064 115.793 115.700 0.048 0.000 2.383 35 S HA -0.165 4.305 4.470 0.000 0.000 0.227 35 S C 2.107 176.747 174.600 0.067 0.000 1.026 35 S CA 1.102 59.333 58.200 0.052 0.000 0.981 35 S CB -0.810 62.425 63.200 0.060 0.000 0.818 35 S HN 0.559 nan 8.310 nan 0.000 0.472 36 S N 2.218 117.968 115.700 0.084 0.000 2.387 36 S HA 0.022 4.492 4.470 0.000 0.000 0.226 36 S C 1.816 176.471 174.600 0.092 0.000 1.026 36 S CA 0.751 58.994 58.200 0.071 0.000 0.972 36 S CB -0.839 62.383 63.200 0.036 0.000 0.814 36 S HN 0.341 nan 8.310 nan 0.000 0.477 37 L N 2.126 123.398 121.223 0.081 0.000 1.990 37 L HA -0.075 4.265 4.340 0.000 0.000 0.213 37 L C 2.547 179.491 176.870 0.124 0.000 1.072 37 L CA 1.809 56.718 54.840 0.114 0.000 0.755 37 L CB -0.887 41.219 42.059 0.079 0.000 0.889 37 L HN 0.253 nan 8.230 nan 0.000 0.432 38 V N -0.580 119.372 119.914 0.063 0.000 2.332 38 V HA -0.296 3.824 4.120 0.000 0.000 0.248 38 V C 2.468 178.579 176.094 0.029 0.000 1.055 38 V CA 1.820 64.135 62.300 0.025 0.000 1.038 38 V CB -0.778 31.041 31.823 -0.007 0.000 0.651 38 V HN 0.526 nan 8.190 nan 0.000 0.450 39 L N -0.721 120.534 121.223 0.054 0.000 2.083 39 L HA -0.169 4.171 4.340 0.000 0.000 0.209 39 L C 2.243 179.150 176.870 0.061 0.000 1.083 39 L CA 2.038 56.906 54.840 0.047 0.000 0.752 39 L CB -0.959 41.133 42.059 0.056 0.000 0.899 39 L HN 0.484 nan 8.230 nan 0.000 0.433 40 Y N -0.029 120.268 120.300 -0.005 0.000 2.109 40 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 40 Y C 2.399 178.298 175.900 -0.001 0.000 1.131 40 Y CA 2.038 60.136 58.100 -0.003 0.000 1.121 40 Y CB -0.411 38.048 38.460 -0.001 0.000 0.987 40 Y HN 0.178 nan 8.280 nan 0.000 0.495 41 I N 0.061 120.539 120.570 -0.153 0.000 2.194 41 I HA -0.374 3.796 4.170 0.000 0.000 0.246 41 I C 2.434 178.431 176.117 -0.200 0.000 1.093 41 I CA 1.556 62.725 61.300 -0.218 0.000 1.355 41 I CB -0.467 37.507 38.000 -0.044 0.000 1.046 41 I HN 0.315 nan 8.210 nan 0.000 0.413 42 I N 0.633 121.128 120.570 -0.124 0.000 2.118 42 I HA -0.359 3.811 4.170 0.000 0.000 0.241 42 I C 2.790 178.830 176.117 -0.127 0.000 1.070 42 I CA 2.204 63.444 61.300 -0.100 0.000 1.327 42 I CB -0.551 37.413 38.000 -0.061 0.000 1.034 42 I HN 0.390 nan 8.210 nan 0.000 0.405 43 S N 0.970 116.573 115.700 -0.161 0.000 2.406 43 S HA -0.156 4.314 4.470 0.000 0.000 0.228 43 S C 1.990 176.462 174.600 -0.214 0.000 1.020 43 S CA 0.635 58.745 58.200 -0.150 0.000 0.965 43 S CB -0.741 62.398 63.200 -0.102 0.000 0.798 43 S HN 0.363 nan 8.310 nan 0.000 0.488 44 L N 1.545 122.536 121.223 -0.387 0.000 2.012 44 L HA -0.015 4.324 4.340 0.000 0.000 0.210 44 L C 2.429 179.200 176.870 -0.165 0.000 1.073 44 L CA 1.992 56.627 54.840 -0.341 0.000 0.748 44 L CB -0.693 41.065 42.059 -0.501 0.000 0.891 44 L HN 0.258 nan 8.230 nan 0.000 0.431 45 M N -1.168 118.350 119.600 -0.136 0.000 2.374 45 M HA -0.096 4.384 4.480 0.000 0.000 0.264 45 M C 1.902 178.168 176.300 -0.057 0.000 1.067 45 M CA 1.322 56.578 55.300 -0.074 0.000 1.103 45 M CB -0.884 31.680 32.600 -0.060 0.000 1.402 45 M HN 0.316 nan 8.290 nan 0.000 0.444 46 L N -0.265 120.917 121.223 -0.067 0.000 2.640 46 L HA 0.076 4.416 4.340 0.000 0.000 0.230 46 L C 1.181 178.029 176.870 -0.037 0.000 1.123 46 L CA 0.245 55.058 54.840 -0.046 0.000 0.900 46 L CB -0.351 41.681 42.059 -0.045 0.000 1.146 46 L HN 0.287 nan 8.230 nan 0.000 0.484 47 T N -4.752 109.776 114.554 -0.043 0.000 3.228 47 T HA 0.148 4.498 4.350 0.000 0.000 0.278 47 T C 0.362 175.051 174.700 -0.018 0.000 1.014 47 T CA -0.254 61.829 62.100 -0.030 0.000 0.904 47 T CB 0.254 69.101 68.868 -0.036 0.000 1.110 47 T HN 0.009 nan 8.240 nan 0.000 0.541 48 T N 0.473 115.019 114.554 -0.014 0.000 2.893 48 T HA 0.409 4.759 4.350 0.000 0.000 0.293 48 T C 0.407 175.107 174.700 0.000 0.000 1.027 48 T CA -0.758 61.339 62.100 -0.005 0.000 0.988 48 T CB 1.442 70.309 68.868 -0.001 0.000 1.043 48 T HN -0.147 nan 8.240 nan 0.000 0.461 49 K N 2.810 123.211 120.400 0.003 0.000 2.418 49 K HA 0.237 4.557 4.320 0.000 0.000 0.195 49 K C 0.801 177.406 176.600 0.009 0.000 1.035 49 K CA 0.129 56.419 56.287 0.005 0.000 1.003 49 K CB -0.130 32.372 32.500 0.003 0.000 0.793 49 K HN 0.570 nan 8.250 nan 0.000 0.494 50 L N 1.905 123.135 121.223 0.011 0.000 2.461 50 L HA 0.024 4.364 4.340 0.000 0.000 0.272 50 L C 0.755 177.642 176.870 0.029 0.000 1.197 50 L CA 0.231 55.081 54.840 0.016 0.000 0.836 50 L CB 0.561 42.630 42.059 0.016 0.000 1.105 50 L HN 0.135 nan 8.230 nan 0.000 0.477 51 T N -1.303 113.273 114.554 0.037 0.000 2.896 51 T HA 0.433 4.783 4.350 0.000 0.000 0.297 51 T C -0.940 173.831 174.700 0.119 0.000 1.108 51 T CA -0.753 61.385 62.100 0.064 0.000 1.004 51 T CB 1.769 70.665 68.868 0.046 0.000 1.159 51 T HN 0.753 nan 8.240 nan 0.000 0.499 52 H N 0.826 119.899 119.070 0.005 0.000 3.221 52 H HA 0.379 4.935 4.556 0.000 0.000 0.324 52 H C 0.177 175.510 175.328 0.008 0.000 1.212 52 H CA -0.442 55.610 56.048 0.007 0.000 1.624 52 H CB 1.126 30.893 29.762 0.009 0.000 1.899 52 H HN 0.921 nan 8.280 nan 0.000 0.538 53 T N 0.516 115.196 114.554 0.211 0.000 3.040 53 T HA 0.113 4.463 4.350 0.000 0.000 0.266 53 T C 0.971 175.710 174.700 0.065 0.000 1.005 53 T CA 0.238 62.384 62.100 0.075 0.000 0.906 53 T CB 0.182 69.083 68.868 0.054 0.000 1.082 53 T HN 0.414 nan 8.240 nan 0.000 0.531 54 S N 1.458 117.249 115.700 0.152 0.000 2.608 54 S HA 0.307 4.777 4.470 0.000 0.000 0.261 54 S C 0.290 174.899 174.600 0.016 0.000 1.314 54 S CA -0.378 57.886 58.200 0.106 0.000 0.992 54 S CB 0.043 63.342 63.200 0.166 0.000 0.935 54 S HN 0.247 nan 8.310 nan 0.000 0.564 55 T N 2.671 117.237 114.554 0.020 0.000 2.871 55 T HA 0.153 4.503 4.350 0.000 0.000 0.296 55 T C 0.014 174.699 174.700 -0.025 0.000 0.998 55 T CA 0.640 62.735 62.100 -0.008 0.000 1.162 55 T CB -0.525 68.348 68.868 0.008 0.000 0.947 55 T HN 0.493 nan 8.240 nan 0.000 0.536 56 M N 3.107 122.662 119.600 -0.074 0.000 2.336 56 M HA 0.305 4.785 4.480 0.000 0.000 0.342 56 M C 0.025 176.305 176.300 -0.033 0.000 1.128 56 M CA -0.778 54.470 55.300 -0.087 0.000 1.016 56 M CB 1.476 33.984 32.600 -0.153 0.000 1.665 56 M HN 0.482 nan 8.290 nan 0.000 0.445 57 D N 1.320 121.708 120.400 -0.020 0.000 2.308 57 D HA 0.378 5.018 4.640 0.000 0.000 0.251 57 D C 0.354 176.630 176.300 -0.040 0.000 1.127 57 D CA 0.218 54.205 54.000 -0.021 0.000 0.876 57 D CB 1.385 42.175 40.800 -0.017 0.000 1.176 57 D HN 0.680 nan 8.370 nan 0.000 0.446 58 A N 3.173 125.971 122.820 -0.037 0.000 1.973 58 A HA -0.022 4.298 4.320 0.000 0.000 0.210 58 A C 1.439 178.956 177.584 -0.111 0.000 1.200 58 A CA 0.132 52.132 52.037 -0.061 0.000 0.707 58 A CB -0.226 18.776 19.000 0.003 0.000 0.862 58 A HN 0.542 nan 8.150 nan 0.000 0.461 59 Q N 1.099 120.854 119.800 -0.075 0.000 2.683 59 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 59 Q C 0.135 176.073 176.000 -0.104 0.000 1.057 59 Q CA 1.361 57.117 55.803 -0.078 0.000 0.959 59 Q CB -0.772 27.940 28.738 -0.043 0.000 1.683 59 Q HN 0.784 nan 8.270 nan 0.000 0.423 60 E N -2.832 117.268 120.200 -0.167 0.000 2.321 60 E HA -0.021 4.329 4.350 0.000 0.000 0.256 60 E C 0.838 177.279 176.600 -0.265 0.000 1.101 60 E CA 0.258 56.556 56.400 -0.169 0.000 1.790 60 E CB -0.676 28.952 29.700 -0.120 0.000 3.331 60 E HN 0.030 nan 8.360 nan 0.000 1.027 61 V N 1.773 121.455 119.914 -0.387 0.000 2.515 61 V HA -0.135 3.985 4.120 0.000 0.000 0.250 61 V C 1.736 177.163 176.094 -1.110 0.000 1.058 61 V CA 2.299 64.197 62.300 -0.670 0.000 1.064 61 V CB -0.209 31.185 31.823 -0.715 0.000 0.675 61 V HN 0.310 nan 8.190 nan 0.000 0.461 62 E N -0.461 119.213 120.200 -0.876 0.000 2.204 62 E HA -0.177 4.173 4.350 0.000 0.000 0.195 62 E C 2.113 178.510 176.600 -0.338 0.000 0.990 62 E CA 1.722 57.704 56.400 -0.696 0.000 0.821 62 E CB -0.278 29.281 29.700 -0.234 0.000 0.750 62 E HN 0.651 nan 8.360 nan 0.000 0.477 63 T N 1.823 116.226 114.554 -0.252 0.000 2.643 63 T HA -0.152 4.198 4.350 0.000 0.000 0.264 63 T C 2.118 176.759 174.700 -0.098 0.000 1.045 63 T CA 1.078 63.102 62.100 -0.126 0.000 1.155 63 T CB -0.306 68.502 68.868 -0.100 0.000 0.863 63 T HN 0.103 nan 8.240 nan 0.000 0.420 64 I N 0.587 121.066 120.570 -0.152 0.000 2.151 64 I HA -0.186 3.984 4.170 0.000 0.000 0.243 64 I C 2.133 178.298 176.117 0.080 0.000 1.080 64 I CA 1.503 62.771 61.300 -0.052 0.000 1.339 64 I CB -0.384 37.572 38.000 -0.073 0.000 1.039 64 I HN 0.543 nan 8.210 nan 0.000 0.409 65 W N -0.025 121.281 121.300 0.010 0.000 3.447 65 W HA 0.291 4.951 4.660 0.000 0.000 0.348 65 W C 1.178 177.703 176.519 0.010 0.000 1.220 65 W CA -0.234 57.117 57.345 0.010 0.000 1.809 65 W CB -1.355 28.111 29.460 0.009 0.000 1.040 65 W HN -0.221 nan 8.180 nan 0.000 0.735 66 T N 0.308 115.003 114.554 0.235 0.000 3.174 66 T HA 0.064 4.414 4.350 0.000 0.000 0.252 66 T C 1.772 176.532 174.700 0.099 0.000 0.984 66 T CA 0.604 62.799 62.100 0.158 0.000 1.113 66 T CB 0.096 69.034 68.868 0.117 0.000 1.088 66 T HN -0.108 nan 8.240 nan 0.000 0.442 67 I N 1.858 122.471 120.570 0.072 0.000 2.252 67 I HA -0.021 4.149 4.170 0.000 0.000 0.245 67 I C 2.236 178.389 176.117 0.060 0.000 1.102 67 I CA 1.140 62.471 61.300 0.053 0.000 1.385 67 I CB -1.342 36.677 38.000 0.032 0.000 1.064 67 I HN 0.201 nan 8.210 nan 0.000 0.414 68 L N 1.022 122.290 121.223 0.076 0.000 1.970 68 L HA -0.135 4.205 4.340 0.000 0.000 0.212 68 L C -0.230 176.682 176.870 0.069 0.000 1.071 68 L CA 2.533 57.418 54.840 0.074 0.000 0.751 68 L CB -1.890 40.223 42.059 0.091 0.000 0.889 68 L HN 0.134 nan 8.230 nan 0.000 0.432 69 P HA -0.163 nan 4.420 nan 0.000 0.216 69 P C 1.425 178.757 177.300 0.054 0.000 1.150 69 P CA 1.750 64.887 63.100 0.060 0.000 0.837 69 P CB -0.112 31.625 31.700 0.062 0.000 0.786 70 A N -0.562 122.293 122.820 0.058 0.000 1.908 70 A HA -0.205 4.115 4.320 0.000 0.000 0.218 70 A C 2.227 179.841 177.584 0.050 0.000 1.181 70 A CA 1.589 53.657 52.037 0.051 0.000 0.627 70 A CB -1.636 17.393 19.000 0.048 0.000 0.818 70 A HN 0.118 nan 8.150 nan 0.000 0.445 71 I N -0.324 120.276 120.570 0.050 0.000 2.202 71 I HA -0.249 3.921 4.170 0.000 0.000 0.242 71 I C 2.318 178.469 176.117 0.057 0.000 1.091 71 I CA 1.317 62.647 61.300 0.050 0.000 1.368 71 I CB -0.336 37.692 38.000 0.047 0.000 1.058 71 I HN 0.319 nan 8.210 nan 0.000 0.410 72 I N 0.612 121.214 120.570 0.052 0.000 2.194 72 I HA -0.340 3.830 4.170 0.000 0.000 0.246 72 I C 2.490 178.640 176.117 0.055 0.000 1.093 72 I CA 1.597 62.925 61.300 0.046 0.000 1.355 72 I CB -0.437 37.581 38.000 0.028 0.000 1.046 72 I HN 0.234 nan 8.210 nan 0.000 0.413 73 L N 0.382 121.638 121.223 0.054 0.000 2.042 73 L HA -0.229 4.111 4.340 0.000 0.000 0.210 73 L C 2.534 179.456 176.870 0.085 0.000 1.076 73 L CA 1.562 56.440 54.840 0.064 0.000 0.749 73 L CB -0.509 41.583 42.059 0.055 0.000 0.893 73 L HN 0.217 nan 8.230 nan 0.000 0.432 74 I N -0.836 119.780 120.570 0.077 0.000 2.361 74 I HA -0.268 3.902 4.170 0.000 0.000 0.251 74 I C 2.082 178.264 176.117 0.109 0.000 1.133 74 I CA 0.799 62.147 61.300 0.080 0.000 1.413 74 I CB -0.177 37.859 38.000 0.060 0.000 1.073 74 I HN 0.178 nan 8.210 nan 0.000 0.424 75 L N -0.040 121.258 121.223 0.125 0.000 2.376 75 L HA -0.030 4.310 4.340 0.000 0.000 0.219 75 L C 2.090 179.149 176.870 0.315 0.000 1.133 75 L CA 1.556 56.507 54.840 0.185 0.000 0.816 75 L CB -0.480 41.681 42.059 0.170 0.000 0.933 75 L HN 0.214 nan 8.230 nan 0.000 0.449 76 I N -1.701 119.019 120.570 0.249 0.000 2.556 76 I HA -0.088 4.082 4.170 0.000 0.000 0.251 76 I C 2.466 178.806 176.117 0.372 0.000 1.105 76 I CA 0.788 62.295 61.300 0.346 0.000 1.436 76 I CB -0.333 37.790 38.000 0.204 0.000 1.139 76 I HN 0.128 nan 8.210 nan 0.000 0.438 77 A N 1.105 124.051 122.820 0.211 0.000 1.908 77 A HA -0.192 4.128 4.320 0.000 0.000 0.218 77 A C 2.170 179.805 177.584 0.085 0.000 1.181 77 A CA 1.414 53.530 52.037 0.132 0.000 0.627 77 A CB -0.739 18.317 19.000 0.093 0.000 0.818 77 A HN 0.257 nan 8.150 nan 0.000 0.445 78 L N 0.333 121.613 121.223 0.096 0.000 1.963 78 L HA -0.155 4.185 4.340 0.000 0.000 0.220 78 L C -0.170 176.716 176.870 0.027 0.000 1.076 78 L CA 2.837 57.711 54.840 0.057 0.000 0.772 78 L CB -1.750 40.344 42.059 0.058 0.000 0.892 78 L HN 0.292 nan 8.230 nan 0.000 0.435 79 P HA -0.100 nan 4.420 nan 0.000 0.221 79 P C 1.904 179.063 177.300 -0.235 0.000 1.150 79 P CA 1.396 64.493 63.100 -0.005 0.000 0.800 79 P CB 0.027 31.805 31.700 0.130 0.000 0.787 80 S N -0.560 114.896 115.700 -0.406 0.000 2.382 80 S HA -0.062 4.408 4.470 0.000 0.000 0.228 80 S C 1.900 176.308 174.600 -0.320 0.000 1.027 80 S CA 0.829 58.572 58.200 -0.763 0.000 0.991 80 S CB -0.799 62.081 63.200 -0.534 0.000 0.823 80 S HN 0.041 nan 8.310 nan 0.000 0.469 81 L N 0.667 121.822 121.223 -0.113 0.000 2.209 81 L HA 0.138 4.478 4.340 0.000 0.000 0.207 81 L C 2.777 179.713 176.870 0.109 0.000 1.094 81 L CA 0.700 55.564 54.840 0.039 0.000 0.790 81 L CB -0.489 41.641 42.059 0.118 0.000 0.932 81 L HN 0.314 nan 8.230 nan 0.000 0.447 82 R N 1.346 121.857 120.500 0.018 0.000 2.080 82 R HA -0.192 4.148 4.340 0.000 0.000 0.236 82 R C 2.255 178.566 176.300 0.019 0.000 1.137 82 R CA 1.796 57.913 56.100 0.029 0.000 0.943 82 R CB -0.309 29.986 30.300 -0.007 0.000 0.846 82 R HN 0.267 nan 8.270 nan 0.000 0.431 83 I N 1.010 121.541 120.570 -0.065 0.000 2.208 83 I HA -0.296 3.874 4.170 0.000 0.000 0.245 83 I C 2.470 178.533 176.117 -0.091 0.000 1.097 83 I CA 0.796 62.043 61.300 -0.089 0.000 1.363 83 I CB -0.371 37.528 38.000 -0.168 0.000 1.051 83 I HN 0.262 nan 8.210 nan 0.000 0.413 84 L N 0.314 121.465 121.223 -0.120 0.000 2.012 84 L HA -0.253 4.087 4.340 0.000 0.000 0.210 84 L C 2.415 179.130 176.870 -0.260 0.000 1.073 84 L CA 2.054 56.773 54.840 -0.202 0.000 0.748 84 L CB -0.758 41.147 42.059 -0.258 0.000 0.891 84 L HN 0.126 nan 8.230 nan 0.000 0.431 85 Y N -1.590 118.673 120.300 -0.062 0.000 2.263 85 Y HA -0.216 4.334 4.550 0.000 0.000 0.292 85 Y C 2.586 178.461 175.900 -0.042 0.000 1.130 85 Y CA 1.709 59.781 58.100 -0.046 0.000 1.179 85 Y CB -0.282 38.154 38.460 -0.041 0.000 0.998 85 Y HN 0.211 nan 8.280 nan 0.000 0.532 86 M N -0.488 119.156 119.600 0.074 0.000 2.067 86 M HA -0.291 4.189 4.480 0.000 0.000 0.260 86 M C 2.040 178.334 176.300 -0.011 0.000 1.069 86 M CA 1.807 57.123 55.300 0.027 0.000 1.117 86 M CB -0.175 32.431 32.600 0.010 0.000 1.334 86 M HN 0.279 nan 8.290 nan 0.000 0.407 87 M N -0.589 118.984 119.600 -0.045 0.000 2.337 87 M HA -0.246 4.234 4.480 0.000 0.000 0.261 87 M C 1.046 177.309 176.300 -0.062 0.000 1.067 87 M CA 1.601 56.864 55.300 -0.061 0.000 1.074 87 M CB -0.708 31.839 32.600 -0.088 0.000 1.395 87 M HN 0.330 nan 8.290 nan 0.000 0.431 88 D N 0.033 120.394 120.400 -0.065 0.000 2.366 88 D HA 0.024 4.664 4.640 0.000 0.000 0.205 88 D C 0.043 176.335 176.300 -0.012 0.000 1.022 88 D CA 0.057 54.023 54.000 -0.058 0.000 0.868 88 D CB 0.387 41.124 40.800 -0.105 0.000 0.953 88 D HN 0.233 nan 8.370 nan 0.000 0.514 89 E N 0.536 120.740 120.200 0.007 0.000 2.568 89 E HA -0.045 4.305 4.350 0.000 0.000 0.262 89 E C 0.128 176.730 176.600 0.002 0.000 0.961 89 E CA 0.142 56.552 56.400 0.016 0.000 0.945 89 E CB 0.781 30.489 29.700 0.014 0.000 0.924 89 E HN 0.323 nan 8.360 nan 0.000 0.467 90 I N 3.790 124.364 120.570 0.005 0.000 2.668 90 I HA -0.135 4.035 4.170 0.000 0.000 0.285 90 I C 1.439 177.554 176.117 -0.004 0.000 1.168 90 I CA 0.665 61.964 61.300 -0.001 0.000 1.424 90 I CB -0.011 37.990 38.000 0.001 0.000 1.377 90 I HN 0.600 nan 8.210 nan 0.000 0.560 91 N N 5.014 123.708 118.700 -0.009 0.000 2.145 91 N HA 0.007 4.747 4.740 0.000 0.000 0.219 91 N C -0.386 175.120 175.510 -0.008 0.000 1.266 91 N CA -0.381 52.664 53.050 -0.009 0.000 0.902 91 N CB 0.352 38.831 38.487 -0.014 0.000 1.078 91 N HN 0.561 nan 8.380 nan 0.000 0.513 92 N N 2.982 121.677 118.700 -0.009 0.000 2.556 92 N HA -0.074 4.666 4.740 0.000 0.000 0.288 92 N C -2.418 173.088 175.510 -0.006 0.000 1.226 92 N CA 0.572 53.618 53.050 -0.006 0.000 0.719 92 N CB -0.280 38.206 38.487 -0.000 0.000 0.923 92 N HN 0.459 nan 8.380 nan 0.000 0.544 93 P HA 0.094 nan 4.420 nan 0.000 0.269 93 P C 0.289 177.589 177.300 0.000 0.000 1.209 93 P CA -0.147 62.944 63.100 -0.015 0.000 0.776 93 P CB 0.704 32.387 31.700 -0.029 0.000 0.876 94 S N 0.510 116.215 115.700 0.008 0.000 2.524 94 S HA 0.190 4.660 4.470 0.000 0.000 0.216 94 S C 0.540 175.174 174.600 0.056 0.000 0.987 94 S CA 0.034 58.258 58.200 0.041 0.000 0.909 94 S CB -0.280 62.949 63.200 0.049 0.000 0.781 94 S HN 0.471 nan 8.310 nan 0.000 0.521 95 L N 0.864 122.098 121.223 0.018 0.000 2.549 95 L HA 0.487 4.827 4.340 0.000 0.000 0.259 95 L C -1.694 175.160 176.870 -0.026 0.000 0.934 95 L CA 0.036 54.892 54.840 0.027 0.000 0.865 95 L CB 1.839 43.930 42.059 0.053 0.000 1.352 95 L HN -0.158 nan 8.230 nan 0.000 0.410 96 T N 3.925 118.454 114.554 -0.041 0.000 2.792 96 T HA 0.765 5.115 4.350 0.000 0.000 0.280 96 T C -0.912 173.721 174.700 -0.112 0.000 0.990 96 T CA -0.442 61.608 62.100 -0.084 0.000 0.960 96 T CB 1.551 70.366 68.868 -0.088 0.000 0.939 96 T HN 0.401 nan 8.240 nan 0.000 0.439 97 V N 3.744 123.540 119.914 -0.196 0.000 2.604 97 V HA 0.499 4.619 4.120 0.000 0.000 0.305 97 V C -0.082 175.837 176.094 -0.291 0.000 1.043 97 V CA -1.093 61.012 62.300 -0.325 0.000 0.888 97 V CB 2.029 33.535 31.823 -0.529 0.000 0.995 97 V HN 0.720 nan 8.190 nan 0.000 0.429 98 K N 1.327 121.572 120.400 -0.258 0.000 2.098 98 K HA 0.731 5.051 4.320 0.000 0.000 0.258 98 K C -0.422 175.991 176.600 -0.311 0.000 0.973 98 K CA -0.430 55.704 56.287 -0.255 0.000 0.898 98 K CB 1.844 34.238 32.500 -0.176 0.000 1.057 98 K HN 0.733 nan 8.250 nan 0.000 0.447 99 T N 1.824 116.133 114.554 -0.409 0.000 2.916 99 T HA 0.508 4.858 4.350 0.000 0.000 0.298 99 T C -1.388 173.106 174.700 -0.342 0.000 1.031 99 T CA -0.828 60.942 62.100 -0.550 0.000 0.993 99 T CB 0.679 69.028 68.868 -0.865 0.000 1.045 99 T HN 0.274 nan 8.240 nan 0.000 0.454 100 M N 3.362 122.773 119.600 -0.315 0.000 2.321 100 M HA 0.469 4.949 4.480 0.000 0.000 0.315 100 M C 0.574 176.572 176.300 -0.503 0.000 1.052 100 M CA -0.682 54.410 55.300 -0.346 0.000 0.936 100 M CB 1.259 33.653 32.600 -0.344 0.000 1.639 100 M HN 0.803 nan 8.290 nan 0.000 0.433 101 G N 3.053 111.470 108.800 -0.639 0.000 2.395 101 G HA2 0.594 4.554 3.960 0.000 0.000 0.283 101 G HA3 0.594 4.554 3.960 0.000 0.000 0.283 101 G C -0.654 173.362 174.900 -1.474 0.000 1.178 101 G CA -0.184 44.166 45.100 -1.251 0.000 0.837 101 G HN 0.753 nan 8.290 nan 0.000 0.518 102 H N 0.540 118.767 119.070 -1.405 0.000 2.928 102 H HA 0.265 4.821 4.556 0.000 0.000 0.371 102 H C -0.578 174.097 175.328 -1.088 0.000 1.186 102 H CA -0.610 54.759 56.048 -1.131 0.000 1.134 102 H CB 1.954 30.848 29.762 -1.446 0.000 1.824 102 H HN 0.442 nan 8.280 nan 0.000 0.554 103 Q N 1.420 120.789 119.800 -0.719 0.000 2.324 103 Q HA 0.081 4.421 4.340 0.000 0.000 0.257 103 Q C -0.666 174.951 176.000 -0.639 0.000 1.080 103 Q CA 0.217 55.229 55.803 -1.318 0.000 0.907 103 Q CB 0.803 28.492 28.738 -1.748 0.000 1.274 103 Q HN 0.348 nan 8.270 nan 0.000 0.434 104 W N 5.482 126.888 121.300 0.177 0.000 2.485 104 W HA 0.271 4.931 4.660 0.000 0.000 0.297 104 W C -0.853 175.692 176.519 0.042 0.000 0.999 104 W CA -0.665 56.709 57.345 0.048 0.000 1.512 104 W CB 0.492 30.053 29.460 0.170 0.000 1.322 104 W HN 0.590 nan 8.180 nan 0.000 0.419 105 Y N -0.496 119.648 120.300 -0.260 0.000 2.774 105 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 105 Y C -1.822 173.796 175.900 -0.471 0.000 1.222 105 Y CA -2.429 55.454 58.100 -0.362 0.000 1.088 105 Y CB 0.505 38.439 38.460 -0.876 0.000 1.354 105 Y HN 0.062 nan 8.280 nan 0.000 0.455 106 W N 1.818 123.133 121.300 0.025 0.000 2.570 106 W HA 0.757 5.417 4.660 0.000 0.000 0.337 106 W C -0.514 175.988 176.519 -0.029 0.000 1.067 106 W CA -0.458 56.815 57.345 -0.120 0.000 1.229 106 W CB 2.302 31.755 29.460 -0.013 0.000 1.355 106 W HN 0.712 nan 8.180 nan 0.000 0.555 107 S N 0.977 116.660 115.700 -0.027 0.000 2.568 107 S HA 0.746 5.216 4.470 0.000 0.000 0.302 107 S C -1.502 172.764 174.600 -0.558 0.000 1.082 107 S CA -0.844 57.322 58.200 -0.058 0.000 1.009 107 S CB 1.405 64.724 63.200 0.198 0.000 1.069 107 S HN 0.381 nan 8.310 nan 0.000 0.500 108 Y N -0.170 119.989 120.300 -0.235 0.000 2.499 108 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 108 Y C -0.054 175.691 175.900 -0.258 0.000 0.987 108 Y CA -0.824 57.064 58.100 -0.352 0.000 1.044 108 Y CB 2.161 40.304 38.460 -0.528 0.000 1.245 108 Y HN 0.706 nan 8.280 nan 0.000 0.461 109 E N 2.168 122.357 120.200 -0.020 0.000 2.260 109 E HA 0.293 4.643 4.350 0.000 0.000 0.266 109 E C -1.911 174.736 176.600 0.079 0.000 0.887 109 E CA -0.747 55.697 56.400 0.074 0.000 0.777 109 E CB 1.743 31.445 29.700 0.003 0.000 1.205 109 E HN 0.578 nan 8.360 nan 0.000 0.414 110 Y N 1.495 121.882 120.300 0.144 0.000 2.854 110 Y HA 0.170 4.720 4.550 -0.000 0.000 0.330 110 Y C 0.933 176.899 175.900 0.111 0.000 1.037 110 Y CA -0.623 57.584 58.100 0.180 0.000 1.263 110 Y CB 1.137 39.794 38.460 0.328 0.000 1.120 110 Y HN 0.492 nan 8.280 nan 0.000 0.532 111 T N -3.832 110.813 114.554 0.151 0.000 3.228 111 T HA 0.071 4.421 4.350 0.000 0.000 0.278 111 T C 0.745 175.440 174.700 -0.009 0.000 1.014 111 T CA -0.347 61.803 62.100 0.083 0.000 0.904 111 T CB 0.033 68.933 68.868 0.054 0.000 1.110 111 T HN 0.319 nan 8.240 nan 0.000 0.541 112 D N 1.486 121.827 120.400 -0.099 0.000 2.123 112 D HA -0.076 4.564 4.640 0.000 0.000 0.196 112 D C 0.906 176.980 176.300 -0.377 0.000 0.992 112 D CA 1.802 55.590 54.000 -0.354 0.000 0.833 112 D CB 0.061 40.444 40.800 -0.696 0.000 0.954 112 D HN 0.660 nan 8.370 nan 0.000 0.455 113 Y N -0.222 120.126 120.300 0.081 0.000 2.886 113 Y HA 0.246 4.796 4.550 -0.000 0.000 0.244 113 Y C 1.022 176.943 175.900 0.037 0.000 1.017 113 Y CA -0.634 57.496 58.100 0.051 0.000 1.389 113 Y CB -0.085 38.401 38.460 0.043 0.000 1.477 113 Y HN -0.329 nan 8.280 nan 0.000 0.466 114 E N 1.747 122.099 120.200 0.253 0.000 2.318 114 E HA 0.128 4.478 4.350 0.000 0.000 0.265 114 E C -1.193 175.472 176.600 0.107 0.000 1.069 114 E CA -0.300 56.176 56.400 0.126 0.000 0.893 114 E CB 0.843 30.585 29.700 0.070 0.000 1.076 114 E HN 0.199 nan 8.360 nan 0.000 0.414 115 D N 1.483 121.929 120.400 0.076 0.000 2.517 115 D HA 0.148 4.788 4.640 0.000 0.000 0.220 115 D C -0.679 175.678 176.300 0.095 0.000 1.158 115 D CA -0.220 53.829 54.000 0.081 0.000 0.992 115 D CB -0.277 40.560 40.800 0.061 0.000 1.058 115 D HN 0.037 nan 8.370 nan 0.000 0.516 116 L N 1.839 123.144 121.223 0.137 0.000 2.295 116 L HA 0.692 5.032 4.340 0.000 0.000 0.285 116 L C -0.441 176.597 176.870 0.280 0.000 1.035 116 L CA -0.415 54.522 54.840 0.162 0.000 0.806 116 L CB 1.294 43.399 42.059 0.075 0.000 1.214 116 L HN 0.183 nan 8.230 nan 0.000 0.426 117 S N 4.518 120.399 115.700 0.302 0.000 2.542 117 S HA 0.854 5.324 4.470 0.000 0.000 0.276 117 S C -1.066 173.778 174.600 0.407 0.000 1.148 117 S CA -0.645 57.727 58.200 0.286 0.000 0.886 117 S CB 0.784 64.085 63.200 0.168 0.000 1.109 117 S HN 0.988 nan 8.310 nan 0.000 0.458 118 F N -0.564 119.574 119.950 0.314 0.000 2.693 118 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 118 F C -1.230 174.789 175.800 0.365 0.000 1.129 118 F CA -1.019 57.160 58.000 0.300 0.000 0.948 118 F CB 0.337 39.522 39.000 0.307 0.000 1.315 118 F HN 0.416 nan 8.300 nan 0.000 0.447 119 D N 0.537 121.252 120.400 0.524 0.000 2.340 119 D HA 0.484 5.124 4.640 0.000 0.000 0.251 119 D C -0.967 175.706 176.300 0.621 0.000 1.080 119 D CA -0.346 53.927 54.000 0.456 0.000 0.971 119 D CB 1.822 42.771 40.800 0.247 0.000 1.137 119 D HN 0.583 nan 8.370 nan 0.000 0.475 120 S N 0.671 116.694 115.700 0.538 0.000 2.721 120 S HA 0.376 4.846 4.470 0.000 0.000 0.264 120 S C -1.666 173.183 174.600 0.416 0.000 1.161 120 S CA -0.598 57.955 58.200 0.589 0.000 1.113 120 S CB -0.303 63.371 63.200 0.790 0.000 1.079 120 S HN 0.265 nan 8.310 nan 0.000 0.479 121 Y N 2.641 123.145 120.300 0.340 0.000 2.457 121 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 121 Y C 0.672 176.734 175.900 0.270 0.000 1.119 121 Y CA -0.995 57.281 58.100 0.294 0.000 1.143 121 Y CB 1.401 39.958 38.460 0.161 0.000 1.230 121 Y HN 0.582 nan 8.280 nan 0.000 0.469 122 M N 3.956 123.817 119.600 0.434 0.000 2.252 122 M HA 0.132 4.612 4.480 0.000 0.000 0.348 122 M C -0.847 175.606 176.300 0.256 0.000 1.334 122 M CA -0.226 55.270 55.300 0.327 0.000 1.071 122 M CB 0.159 32.950 32.600 0.318 0.000 1.763 122 M HN 0.428 nan 8.290 nan 0.000 0.452 123 I N 8.043 128.732 120.570 0.198 0.000 2.581 123 I HA 0.123 4.293 4.170 0.000 0.000 0.285 123 I C -2.009 174.164 176.117 0.094 0.000 1.129 123 I CA -1.928 59.451 61.300 0.132 0.000 1.397 123 I CB -0.445 37.623 38.000 0.113 0.000 1.399 123 I HN 0.489 nan 8.210 nan 0.000 0.537 124 P HA 0.092 nan 4.420 nan 0.000 0.268 124 P C 1.065 178.368 177.300 0.006 0.000 1.204 124 P CA 0.062 63.169 63.100 0.012 0.000 0.768 124 P CB 0.496 32.192 31.700 -0.006 0.000 0.842 125 T N 1.228 115.774 114.554 -0.014 0.000 2.653 125 T HA -0.231 4.119 4.350 0.000 0.000 0.268 125 T C 1.864 176.559 174.700 -0.008 0.000 1.035 125 T CA 2.394 64.489 62.100 -0.010 0.000 1.154 125 T CB -0.826 68.026 68.868 -0.026 0.000 0.862 125 T HN 0.637 nan 8.240 nan 0.000 0.441 126 S N 1.605 117.294 115.700 -0.018 0.000 2.419 126 S HA -0.147 4.323 4.470 0.000 0.000 0.235 126 S C 1.546 176.143 174.600 -0.005 0.000 1.019 126 S CA 1.240 59.432 58.200 -0.014 0.000 0.982 126 S CB -0.410 62.778 63.200 -0.020 0.000 0.789 126 S HN 0.666 nan 8.310 nan 0.000 0.490 127 E N 0.554 120.754 120.200 0.000 0.000 2.444 127 E HA 0.317 4.667 4.350 0.000 0.000 0.191 127 E C -0.522 176.089 176.600 0.017 0.000 1.041 127 E CA -0.331 56.073 56.400 0.007 0.000 0.883 127 E CB 0.131 29.837 29.700 0.009 0.000 1.024 127 E HN 0.533 nan 8.360 nan 0.000 0.470 128 L N 1.974 123.207 121.223 0.018 0.000 2.416 128 L HA 0.132 4.472 4.340 0.000 0.000 0.272 128 L C 0.441 177.322 176.870 0.018 0.000 1.161 128 L CA -0.015 54.840 54.840 0.025 0.000 0.845 128 L CB 0.491 42.564 42.059 0.024 0.000 1.119 128 L HN -0.109 nan 8.230 nan 0.000 0.464 129 K N 3.830 124.243 120.400 0.022 0.000 2.237 129 K HA 0.263 4.583 4.320 0.000 0.000 0.270 129 K C -2.267 174.341 176.600 0.013 0.000 1.015 129 K CA -1.654 54.643 56.287 0.016 0.000 0.949 129 K CB 0.206 32.717 32.500 0.018 0.000 0.976 129 K HN 0.266 nan 8.250 nan 0.000 0.472 130 P HA -0.107 nan 4.420 nan 0.000 0.261 130 P C 0.492 177.795 177.300 0.005 0.000 1.173 130 P CA 1.128 64.231 63.100 0.005 0.000 0.760 130 P CB 0.391 32.093 31.700 0.003 0.000 0.783 131 G N 1.632 110.433 108.800 0.002 0.000 2.176 131 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 131 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 131 G C 0.091 174.991 174.900 -0.001 0.000 0.979 131 G CA -0.319 44.780 45.100 -0.001 0.000 0.641 131 G HN 0.547 nan 8.290 nan 0.000 0.530 132 E N -0.295 119.910 120.200 0.007 0.000 2.319 132 E HA 0.550 4.900 4.350 0.000 0.000 0.268 132 E C 0.275 176.876 176.600 0.002 0.000 1.050 132 E CA -0.632 55.778 56.400 0.017 0.000 0.878 132 E CB 1.002 30.724 29.700 0.037 0.000 1.066 132 E HN 0.288 nan 8.360 nan 0.000 0.406 133 L N 2.702 123.921 121.223 -0.008 0.000 2.260 133 L HA 0.307 4.647 4.340 0.000 0.000 0.289 133 L C 0.739 177.607 176.870 -0.003 0.000 1.057 133 L CA -0.374 54.437 54.840 -0.048 0.000 0.811 133 L CB 0.523 42.479 42.059 -0.172 0.000 1.184 133 L HN 0.314 nan 8.230 nan 0.000 0.429 134 R N 3.786 124.287 120.500 0.002 0.000 2.537 134 R HA 0.044 4.384 4.340 0.000 0.000 0.281 134 R C 0.811 177.143 176.300 0.054 0.000 0.988 134 R CA 0.303 56.420 56.100 0.028 0.000 1.077 134 R CB 0.249 30.560 30.300 0.019 0.000 0.932 134 R HN 0.770 nan 8.270 nan 0.000 0.409 135 L N 2.354 123.636 121.223 0.098 0.000 5.279 135 L HA -0.358 3.982 4.340 0.000 0.000 0.428 135 L C 0.842 177.815 176.870 0.171 0.000 0.974 135 L CA 0.939 55.879 54.840 0.166 0.000 1.338 135 L CB -1.176 40.996 42.059 0.188 0.000 1.740 135 L HN 0.721 nan 8.230 nan 0.000 0.657 136 L N -1.005 120.300 121.223 0.138 0.000 2.642 136 L HA 0.212 4.552 4.340 0.000 0.000 0.233 136 L C 1.121 178.202 176.870 0.351 0.000 1.077 136 L CA -0.021 54.941 54.840 0.204 0.000 0.879 136 L CB 0.234 42.308 42.059 0.024 0.000 1.151 136 L HN 0.104 nan 8.230 nan 0.000 0.495 137 E N 1.634 121.998 120.200 0.272 0.000 2.331 137 E HA 0.316 4.666 4.350 0.000 0.000 0.272 137 E C -0.343 176.393 176.600 0.227 0.000 1.036 137 E CA -0.046 56.517 56.400 0.273 0.000 0.864 137 E CB 2.217 32.030 29.700 0.188 0.000 1.035 137 E HN -0.062 nan 8.360 nan 0.000 0.408 138 V N -0.971 119.061 119.914 0.197 0.000 3.019 138 V HA 0.303 4.423 4.120 0.000 0.000 0.317 138 V C 0.847 177.052 176.094 0.184 0.000 1.094 138 V CA -0.770 61.665 62.300 0.224 0.000 1.000 138 V CB 1.801 33.780 31.823 0.260 0.000 1.060 138 V HN 0.573 nan 8.190 nan 0.000 0.443 139 D N 1.200 121.732 120.400 0.220 0.000 2.103 139 D HA -0.086 4.554 4.640 0.000 0.000 0.199 139 D C 0.296 176.680 176.300 0.139 0.000 0.978 139 D CA 1.111 55.211 54.000 0.166 0.000 0.829 139 D CB -0.423 40.483 40.800 0.178 0.000 0.981 139 D HN 0.570 nan 8.370 nan 0.000 0.464 140 N N 0.969 119.792 118.700 0.205 0.000 2.476 140 N HA 0.239 4.979 4.740 0.000 0.000 0.257 140 N C -0.325 175.291 175.510 0.177 0.000 0.970 140 N CA -0.398 52.729 53.050 0.129 0.000 0.938 140 N CB 2.022 40.608 38.487 0.166 0.000 1.144 140 N HN 0.118 nan 8.380 nan 0.000 0.500 141 R N 0.225 120.737 120.500 0.019 0.000 2.637 141 R HA 0.343 4.683 4.340 0.000 0.000 0.269 141 R C 0.000 176.291 176.300 -0.016 0.000 1.089 141 R CA -0.583 55.501 56.100 -0.027 0.000 1.177 141 R CB 0.828 31.055 30.300 -0.122 0.000 1.091 141 R HN 0.184 nan 8.270 nan 0.000 0.540 142 V N 2.881 122.736 119.914 -0.098 0.000 2.322 142 V HA 0.082 4.202 4.120 0.000 0.000 0.258 142 V C 0.202 176.242 176.094 -0.089 0.000 1.074 142 V CA -0.503 61.746 62.300 -0.086 0.000 0.909 142 V CB 0.658 32.312 31.823 -0.282 0.000 1.090 142 V HN 0.412 nan 8.190 nan 0.000 0.486 143 V N 7.392 127.161 119.914 -0.241 0.000 2.439 143 V HA 0.308 4.428 4.120 0.000 0.000 0.271 143 V C 0.136 176.200 176.094 -0.051 0.000 1.040 143 V CA 0.244 62.278 62.300 -0.444 0.000 1.002 143 V CB 0.564 31.557 31.823 -1.383 0.000 1.000 143 V HN 0.632 nan 8.190 nan 0.000 0.477 144 L N 7.189 128.386 121.223 -0.045 0.000 2.371 144 L HA 0.576 4.916 4.340 0.000 0.000 0.262 144 L C -2.557 174.160 176.870 -0.254 0.000 1.006 144 L CA -2.075 52.663 54.840 -0.171 0.000 0.818 144 L CB 3.167 45.166 42.059 -0.100 0.000 1.354 144 L HN 0.358 nan 8.230 nan 0.000 0.415 145 P HA 0.135 nan 4.420 nan 0.000 0.276 145 P C -0.729 176.504 177.300 -0.112 0.000 1.243 145 P CA -0.416 62.534 63.100 -0.250 0.000 0.768 145 P CB 0.809 32.316 31.700 -0.322 0.000 0.856 146 M N 0.621 120.206 119.600 -0.027 0.000 2.198 146 M HA 0.216 4.696 4.480 0.000 0.000 0.315 146 M C 0.370 176.663 176.300 -0.011 0.000 1.134 146 M CA 0.278 55.571 55.300 -0.012 0.000 1.171 146 M CB -0.197 32.414 32.600 0.020 0.000 1.413 146 M HN 0.353 nan 8.290 nan 0.000 0.467 147 E N -0.665 119.526 120.200 -0.015 0.000 2.660 147 E HA -0.179 4.171 4.350 0.000 0.000 0.260 147 E C -1.065 175.528 176.600 -0.013 0.000 1.122 147 E CA 0.810 57.204 56.400 -0.010 0.000 0.755 147 E CB -1.222 28.482 29.700 0.007 0.000 1.345 147 E HN 0.632 nan 8.360 nan 0.000 0.421 148 M N -0.120 119.462 119.600 -0.030 0.000 2.464 148 M HA 0.244 4.724 4.480 0.000 0.000 0.308 148 M C 0.052 176.327 176.300 -0.041 0.000 1.127 148 M CA -0.601 54.680 55.300 -0.031 0.000 0.913 148 M CB 1.922 34.498 32.600 -0.041 0.000 1.689 148 M HN -0.239 nan 8.290 nan 0.000 0.445 149 T N 3.833 118.369 114.554 -0.030 0.000 2.750 149 T HA 0.455 4.805 4.350 0.000 0.000 0.286 149 T C 0.073 174.748 174.700 -0.042 0.000 0.911 149 T CA 0.065 62.145 62.100 -0.033 0.000 1.130 149 T CB -0.630 68.225 68.868 -0.022 0.000 0.873 149 T HN 0.363 nan 8.240 nan 0.000 0.536 150 I N 2.608 123.145 120.570 -0.055 0.000 2.460 150 I HA 0.438 4.608 4.170 0.000 0.000 0.298 150 I C 0.576 176.651 176.117 -0.071 0.000 0.989 150 I CA -0.933 60.326 61.300 -0.069 0.000 1.173 150 I CB 1.713 39.658 38.000 -0.091 0.000 1.338 150 I HN 0.335 nan 8.210 nan 0.000 0.456 151 R N 6.254 126.705 120.500 -0.081 0.000 2.198 151 R HA 0.454 4.794 4.340 0.000 0.000 0.339 151 R C -1.167 175.049 176.300 -0.141 0.000 1.020 151 R CA -0.593 55.451 56.100 -0.094 0.000 0.864 151 R CB 0.668 30.919 30.300 -0.081 0.000 1.105 151 R HN 0.527 nan 8.270 nan 0.000 0.463 152 M N 6.462 125.963 119.600 -0.165 0.000 2.129 152 M HA 0.299 4.779 4.480 0.000 0.000 0.348 152 M C -0.823 175.322 176.300 -0.258 0.000 1.116 152 M CA -0.551 54.584 55.300 -0.274 0.000 1.022 152 M CB 1.312 33.690 32.600 -0.370 0.000 1.599 152 M HN 0.507 nan 8.290 nan 0.000 0.449 153 L N 3.998 125.057 121.223 -0.273 0.000 2.317 153 L HA 0.733 5.073 4.340 0.000 0.000 0.281 153 L C -0.487 176.215 176.870 -0.279 0.000 1.024 153 L CA -0.852 53.857 54.840 -0.220 0.000 0.810 153 L CB 1.813 43.773 42.059 -0.166 0.000 1.240 153 L HN 0.321 nan 8.230 nan 0.000 0.427 154 V N 1.653 121.438 119.914 -0.214 0.000 2.735 154 V HA 0.760 4.880 4.120 0.000 0.000 0.310 154 V C -0.271 175.758 176.094 -0.108 0.000 1.061 154 V CA -0.339 61.842 62.300 -0.198 0.000 0.913 154 V CB 1.930 33.669 31.823 -0.140 0.000 1.005 154 V HN 0.856 nan 8.190 nan 0.000 0.428 155 S N 1.834 117.476 115.700 -0.096 0.000 2.703 155 S HA 0.819 5.289 4.470 0.000 0.000 0.273 155 S C -1.197 173.334 174.600 -0.115 0.000 1.178 155 S CA 0.128 58.274 58.200 -0.089 0.000 0.838 155 S CB 1.989 65.124 63.200 -0.108 0.000 1.178 155 S HN 1.249 nan 8.310 nan 0.000 0.494 156 S N -0.327 115.290 115.700 -0.139 0.000 2.579 156 S HA 0.586 5.056 4.470 0.000 0.000 0.272 156 S C -0.698 173.767 174.600 -0.226 0.000 1.141 156 S CA -0.382 57.689 58.200 -0.214 0.000 0.843 156 S CB 1.816 64.961 63.200 -0.091 0.000 1.122 156 S HN 0.716 nan 8.310 nan 0.000 0.468 157 E N 0.368 120.374 120.200 -0.322 0.000 2.526 157 E HA 0.144 4.494 4.350 0.000 0.000 0.208 157 E C -0.359 176.156 176.600 -0.141 0.000 0.997 157 E CA 0.324 56.602 56.400 -0.203 0.000 0.961 157 E CB 0.450 30.052 29.700 -0.164 0.000 1.030 157 E HN 0.774 nan 8.360 nan 0.000 0.483 158 D N -0.901 119.403 120.400 -0.160 0.000 3.127 158 D HA 0.024 4.664 4.640 0.000 0.000 0.177 158 D C 0.784 177.004 176.300 -0.134 0.000 1.288 158 D CA -0.130 53.794 54.000 -0.127 0.000 1.529 158 D CB -0.365 40.346 40.800 -0.147 0.000 1.196 158 D HN -0.073 nan 8.370 nan 0.000 0.174 159 V N -0.641 119.165 119.914 -0.179 0.000 3.596 159 V HA 0.469 4.589 4.120 0.000 0.000 0.288 159 V C 0.509 176.405 176.094 -0.331 0.000 1.021 159 V CA -1.132 61.022 62.300 -0.243 0.000 1.020 159 V CB 0.024 31.678 31.823 -0.281 0.000 1.243 159 V HN 0.332 nan 8.190 nan 0.000 0.433 160 L N 1.826 122.852 121.223 -0.329 0.000 2.439 160 L HA 0.467 4.807 4.340 0.000 0.000 0.269 160 L C 0.431 176.971 176.870 -0.549 0.000 1.179 160 L CA 0.064 54.734 54.840 -0.283 0.000 0.828 160 L CB 0.029 41.987 42.059 -0.167 0.000 1.106 160 L HN 0.781 nan 8.230 nan 0.000 0.467 161 H N 0.500 119.531 119.070 -0.065 0.000 2.960 161 H HA 0.512 5.068 4.556 -0.000 0.000 0.303 161 H C -1.141 174.286 175.328 0.166 0.000 1.412 161 H CA -0.789 55.264 56.048 0.010 0.000 1.227 161 H CB 2.158 31.806 29.762 -0.190 0.000 1.912 161 H HN 0.442 nan 8.280 nan 0.000 0.583 162 S N 0.034 116.036 115.700 0.503 0.000 2.603 162 S HA 0.193 4.663 4.470 0.000 0.000 0.274 162 S C -2.024 172.906 174.600 0.549 0.000 1.168 162 S CA -0.664 57.794 58.200 0.429 0.000 0.963 162 S CB 0.686 64.032 63.200 0.244 0.000 1.078 162 S HN 0.502 nan 8.310 nan 0.000 0.477 163 W N 5.617 127.018 121.300 0.169 0.000 2.332 163 W HA 0.681 5.341 4.660 0.000 0.000 0.306 163 W C -0.289 176.156 176.519 -0.123 0.000 1.149 163 W CA -0.034 57.184 57.345 -0.212 0.000 1.271 163 W CB 0.740 29.943 29.460 -0.428 0.000 1.243 163 W HN 0.831 nan 8.180 nan 0.000 0.459 164 A N 4.694 127.250 122.820 -0.440 0.000 2.386 164 A HA 0.792 5.112 4.320 0.000 0.000 0.311 164 A C -1.774 175.479 177.584 -0.551 0.000 1.068 164 A CA -0.740 51.098 52.037 -0.332 0.000 0.743 164 A CB 1.697 20.626 19.000 -0.118 0.000 1.258 164 A HN 0.412 nan 8.150 nan 0.000 0.429 165 V N 3.990 123.656 119.914 -0.413 0.000 2.443 165 V HA 0.251 4.371 4.120 0.000 0.000 0.272 165 V C -2.055 173.949 176.094 -0.150 0.000 1.002 165 V CA -0.945 61.165 62.300 -0.316 0.000 0.840 165 V CB 1.286 32.880 31.823 -0.381 0.000 1.042 165 V HN 0.741 nan 8.190 nan 0.000 0.446 166 P HA -0.156 nan 4.420 nan 0.000 0.216 166 P C 1.678 178.958 177.300 -0.034 0.000 1.154 166 P CA 1.633 64.716 63.100 -0.029 0.000 0.865 166 P CB 0.226 31.941 31.700 0.025 0.000 0.789 167 S N -1.053 114.640 115.700 -0.012 0.000 2.442 167 S HA -0.061 4.409 4.470 0.000 0.000 0.236 167 S C 1.570 176.095 174.600 -0.125 0.000 1.007 167 S CA 0.981 59.168 58.200 -0.023 0.000 0.965 167 S CB -0.741 62.494 63.200 0.059 0.000 0.773 167 S HN 0.186 nan 8.310 nan 0.000 0.504 168 L N 0.118 121.258 121.223 -0.139 0.000 2.766 168 L HA 0.348 4.688 4.340 0.000 0.000 0.242 168 L C 1.368 178.168 176.870 -0.117 0.000 1.136 168 L CA 0.149 54.898 54.840 -0.152 0.000 0.933 168 L CB -0.076 41.892 42.059 -0.152 0.000 1.241 168 L HN 0.418 nan 8.230 nan 0.000 0.522 169 G N 1.504 110.234 108.800 -0.116 0.000 2.225 169 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 169 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 169 G C -0.155 174.702 174.900 -0.072 0.000 1.060 169 G CA -0.065 44.966 45.100 -0.115 0.000 0.833 169 G HN 0.207 nan 8.290 nan 0.000 0.498 170 L N -0.557 120.629 121.223 -0.062 0.000 2.329 170 L HA 0.794 5.134 4.340 0.000 0.000 0.279 170 L C 0.267 177.127 176.870 -0.017 0.000 1.014 170 L CA -0.871 53.960 54.840 -0.014 0.000 0.814 170 L CB 2.274 44.352 42.059 0.031 0.000 1.257 170 L HN 0.165 nan 8.230 nan 0.000 0.424 171 K N 1.976 122.398 120.400 0.037 0.000 2.670 171 K HA 0.359 4.679 4.320 0.000 0.000 0.274 171 K C -1.643 175.014 176.600 0.095 0.000 1.068 171 K CA -0.246 56.077 56.287 0.060 0.000 0.967 171 K CB 1.745 34.267 32.500 0.036 0.000 1.297 171 K HN 0.557 nan 8.250 nan 0.000 0.477 172 T N 2.893 117.542 114.554 0.159 0.000 2.847 172 T HA 0.213 4.563 4.350 0.000 0.000 0.291 172 T C -1.022 173.776 174.700 0.164 0.000 0.998 172 T CA -0.690 61.487 62.100 0.128 0.000 0.967 172 T CB 1.105 70.040 68.868 0.113 0.000 0.954 172 T HN 0.426 nan 8.240 nan 0.000 0.441 173 D N 2.578 123.048 120.400 0.117 0.000 2.449 173 D HA 0.354 4.994 4.640 0.000 0.000 0.236 173 D C 0.055 176.430 176.300 0.125 0.000 1.149 173 D CA 0.096 54.172 54.000 0.127 0.000 0.878 173 D CB 0.652 41.492 40.800 0.068 0.000 1.198 173 D HN 0.627 nan 8.370 nan 0.000 0.446 174 A N 2.727 125.646 122.820 0.164 0.000 2.316 174 A HA 0.529 4.849 4.320 0.000 0.000 0.324 174 A C -0.295 177.314 177.584 0.040 0.000 1.375 174 A CA -0.597 51.517 52.037 0.127 0.000 0.882 174 A CB -0.081 19.067 19.000 0.248 0.000 1.152 174 A HN 0.459 nan 8.150 nan 0.000 0.512 175 I N 4.558 125.125 120.570 -0.004 0.000 2.406 175 I HA 0.366 4.536 4.170 0.000 0.000 0.290 175 I C -2.195 173.890 176.117 -0.052 0.000 0.999 175 I CA -2.343 58.937 61.300 -0.033 0.000 1.124 175 I CB 2.439 40.422 38.000 -0.028 0.000 1.289 175 I HN 0.398 nan 8.210 nan 0.000 0.441 176 P HA 0.093 nan 4.420 nan 0.000 0.268 176 P C 0.791 178.056 177.300 -0.059 0.000 1.205 176 P CA 0.442 63.498 63.100 -0.073 0.000 0.771 176 P CB 0.853 32.507 31.700 -0.077 0.000 0.858 177 G N 1.349 110.115 108.800 -0.057 0.000 2.159 177 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 177 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 177 G C 0.200 175.074 174.900 -0.044 0.000 0.977 177 G CA 0.013 45.085 45.100 -0.046 0.000 0.652 177 G HN 0.809 nan 8.290 nan 0.000 0.531 178 R N -0.691 119.780 120.500 -0.048 0.000 2.621 178 R HA 0.629 4.969 4.340 0.000 0.000 0.284 178 R C -1.635 174.634 176.300 -0.052 0.000 0.998 178 R CA -1.032 55.042 56.100 -0.044 0.000 0.895 178 R CB 1.173 31.451 30.300 -0.038 0.000 1.195 178 R HN 0.291 nan 8.270 nan 0.000 0.450 179 L N 4.515 125.707 121.223 -0.052 0.000 2.313 179 L HA 0.430 4.770 4.340 0.000 0.000 0.273 179 L C -1.164 175.670 176.870 -0.060 0.000 1.028 179 L CA -0.406 54.397 54.840 -0.063 0.000 0.871 179 L CB 0.799 42.821 42.059 -0.063 0.000 1.242 179 L HN 0.523 nan 8.230 nan 0.000 0.434 180 N N 3.238 121.902 118.700 -0.061 0.000 2.524 180 N HA 0.294 5.034 4.740 0.000 0.000 0.283 180 N C -0.843 174.623 175.510 -0.074 0.000 1.142 180 N CA -0.223 52.795 53.050 -0.054 0.000 0.984 180 N CB 1.562 40.030 38.487 -0.032 0.000 1.155 180 N HN 0.605 nan 8.380 nan 0.000 0.467 181 Q N 0.442 120.204 119.800 -0.064 0.000 2.342 181 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 181 Q C -1.194 174.771 176.000 -0.059 0.000 1.038 181 Q CA -0.551 55.208 55.803 -0.074 0.000 0.832 181 Q CB 1.531 30.229 28.738 -0.066 0.000 1.323 181 Q HN 0.563 nan 8.270 nan 0.000 0.448 182 T N 0.957 115.471 114.554 -0.066 0.000 2.843 182 T HA 0.563 4.913 4.350 0.000 0.000 0.302 182 T C -1.190 173.482 174.700 -0.047 0.000 1.232 182 T CA -0.230 61.846 62.100 -0.040 0.000 1.009 182 T CB 1.788 70.656 68.868 -0.001 0.000 1.254 182 T HN 0.752 nan 8.240 nan 0.000 0.504 183 T N 1.540 116.074 114.554 -0.032 0.000 2.888 183 T HA 0.765 5.115 4.350 0.000 0.000 0.284 183 T C -0.809 173.878 174.700 -0.021 0.000 1.017 183 T CA -0.774 61.304 62.100 -0.036 0.000 1.022 183 T CB 1.223 70.068 68.868 -0.038 0.000 1.013 183 T HN 0.597 nan 8.240 nan 0.000 0.465 184 L N 3.403 124.610 121.223 -0.026 0.000 2.365 184 L HA 0.804 5.144 4.340 0.000 0.000 0.273 184 L C -1.060 175.784 176.870 -0.042 0.000 1.000 184 L CA -0.922 53.907 54.840 -0.017 0.000 0.819 184 L CB 1.972 44.037 42.059 0.011 0.000 1.284 184 L HN 0.764 nan 8.230 nan 0.000 0.418 185 M N 4.582 124.149 119.600 -0.056 0.000 2.295 185 M HA 0.168 4.648 4.480 0.000 0.000 0.219 185 M C -1.472 174.775 176.300 -0.089 0.000 0.981 185 M CA -0.027 55.235 55.300 -0.063 0.000 1.019 185 M CB 1.481 34.051 32.600 -0.050 0.000 2.528 185 M HN 0.575 nan 8.290 nan 0.000 0.445 186 S N 1.307 116.945 115.700 -0.102 0.000 2.489 186 S HA 0.360 4.830 4.470 0.000 0.000 0.277 186 S C 1.034 175.580 174.600 -0.089 0.000 1.230 186 S CA -0.041 58.073 58.200 -0.144 0.000 1.053 186 S CB 0.862 63.958 63.200 -0.175 0.000 0.955 186 S HN 0.702 nan 8.310 nan 0.000 0.488 187 S N 4.328 119.973 115.700 -0.091 0.000 2.481 187 S HA 0.141 4.611 4.470 0.000 0.000 0.231 187 S C 0.700 175.290 174.600 -0.017 0.000 0.996 187 S CA 0.713 58.886 58.200 -0.044 0.000 0.942 187 S CB 0.027 63.204 63.200 -0.039 0.000 0.768 187 S HN 0.646 nan 8.310 nan 0.000 0.520 188 R N 0.527 121.018 120.500 -0.016 0.000 2.837 188 R HA 0.430 4.770 4.340 0.000 0.000 0.271 188 R C -2.981 173.389 176.300 0.117 0.000 0.993 188 R CA -2.147 53.986 56.100 0.057 0.000 0.931 188 R CB 1.384 31.748 30.300 0.106 0.000 1.206 188 R HN 0.029 nan 8.270 nan 0.000 0.474 189 P HA 0.437 nan 4.420 nan 0.000 0.278 189 P C -0.255 177.143 177.300 0.164 0.000 1.266 189 P CA -0.064 63.104 63.100 0.113 0.000 0.807 189 P CB 1.492 33.207 31.700 0.025 0.000 1.094 190 G N -0.508 108.326 108.800 0.058 0.000 2.339 190 G HA2 0.173 4.133 3.960 0.000 0.000 0.275 190 G HA3 0.173 4.133 3.960 0.000 0.000 0.275 190 G C -1.979 172.682 174.900 -0.399 0.000 1.323 190 G CA -0.801 44.177 45.100 -0.203 0.000 0.927 190 G HN 0.476 nan 8.290 nan 0.000 0.486 191 L N 0.514 121.344 121.223 -0.654 0.000 2.313 191 L HA 0.624 4.964 4.340 0.000 0.000 0.283 191 L C -1.191 175.171 176.870 -0.847 0.000 1.013 191 L CA -0.677 53.827 54.840 -0.561 0.000 0.816 191 L CB 1.500 43.404 42.059 -0.258 0.000 1.236 191 L HN 0.556 nan 8.230 nan 0.000 0.419 192 Y N 2.072 122.263 120.300 -0.183 0.000 2.338 192 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 192 Y C -0.504 175.276 175.900 -0.201 0.000 0.968 192 Y CA -0.662 57.387 58.100 -0.084 0.000 1.123 192 Y CB 1.503 39.921 38.460 -0.070 0.000 1.165 192 Y HN 0.336 nan 8.280 nan 0.000 0.452 193 Y N 1.234 121.553 120.300 0.032 0.000 2.376 193 Y HA 0.779 5.329 4.550 0.000 0.000 0.325 193 Y C 0.773 176.620 175.900 -0.088 0.000 1.199 193 Y CA -0.657 57.422 58.100 -0.035 0.000 1.206 193 Y CB 2.033 40.480 38.460 -0.022 0.000 1.229 193 Y HN 0.715 nan 8.280 nan 0.000 0.480 194 G N 0.934 109.735 108.800 0.003 0.000 2.660 194 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 194 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 194 G C -2.044 172.817 174.900 -0.065 0.000 1.432 194 G CA -0.967 44.068 45.100 -0.109 0.000 0.807 194 G HN 0.473 nan 8.290 nan 0.000 0.485 195 Q N -0.931 118.839 119.800 -0.051 0.000 2.423 195 Q HA 0.428 4.768 4.340 0.000 0.000 0.278 195 Q C -0.500 175.569 176.000 0.116 0.000 1.097 195 Q CA -0.782 55.047 55.803 0.044 0.000 0.809 195 Q CB 2.947 31.698 28.738 0.021 0.000 1.391 195 Q HN 0.760 nan 8.270 nan 0.000 0.428 196 C N 1.463 120.938 119.300 0.292 0.000 2.517 196 C HA 0.074 4.534 4.460 0.000 0.000 0.403 196 C C 0.601 175.810 174.990 0.365 0.000 1.467 196 C CA 0.332 59.641 59.018 0.485 0.000 1.542 196 C CB -0.916 27.153 27.740 0.549 0.000 2.482 196 C HN 0.749 nan 8.230 nan 0.000 0.610 197 S N 3.665 119.583 115.700 0.362 0.000 2.526 197 S HA 0.307 4.777 4.470 0.000 0.000 0.245 197 S C -0.459 174.288 174.600 0.245 0.000 1.103 197 S CA -0.118 58.245 58.200 0.272 0.000 1.095 197 S CB -0.252 63.040 63.200 0.154 0.000 0.826 197 S HN 0.886 nan 8.310 nan 0.000 0.468 198 E N 1.180 121.538 120.200 0.263 0.000 2.335 198 E HA 0.345 4.695 4.350 0.000 0.000 0.280 198 E C -0.966 175.393 176.600 -0.403 0.000 0.918 198 E CA -0.522 55.870 56.400 -0.012 0.000 0.765 198 E CB 1.141 30.835 29.700 -0.010 0.000 1.218 198 E HN 0.258 nan 8.360 nan 0.000 0.425 199 I N 4.867 125.091 120.570 -0.578 0.000 2.752 199 I HA 0.009 4.179 4.170 0.000 0.000 0.286 199 I C 0.399 176.250 176.117 -0.443 0.000 1.180 199 I CA 0.498 61.310 61.300 -0.813 0.000 1.404 199 I CB 0.032 37.797 38.000 -0.392 0.000 1.389 199 I HN 0.823 nan 8.210 nan 0.000 0.549 200 C N 4.913 124.027 119.300 -0.309 0.000 3.486 200 C HA 0.769 5.229 4.460 0.000 0.000 0.264 200 C C 0.558 175.733 174.990 0.308 0.000 1.756 200 C CA 0.117 59.073 59.018 -0.104 0.000 1.764 200 C CB -1.056 26.510 27.740 -0.290 0.000 3.238 200 C HN 1.202 nan 8.230 nan 0.000 0.524 201 G N 1.024 110.007 108.800 0.305 0.000 2.422 201 G HA2 0.067 4.027 3.960 0.000 0.000 0.607 201 G HA3 0.067 4.027 3.960 0.000 0.000 0.607 201 G C 0.496 175.482 174.900 0.144 0.000 1.270 201 G CA -0.037 45.318 45.100 0.425 0.000 0.992 201 G HN 0.545 nan 8.290 nan 0.000 0.499 202 S N 0.103 115.751 115.700 -0.087 0.000 2.434 202 S HA -0.229 4.241 4.470 0.000 0.000 0.250 202 S C 1.460 175.679 174.600 -0.635 0.000 1.102 202 S CA 2.117 60.037 58.200 -0.466 0.000 1.104 202 S CB -0.239 62.555 63.200 -0.677 0.000 0.957 202 S HN 0.618 nan 8.310 nan 0.000 0.456 203 N N -0.537 117.366 118.700 -1.329 0.000 2.416 203 N HA 0.115 4.854 4.740 0.000 0.000 0.267 203 N C 0.584 175.948 175.510 -0.244 0.000 1.294 203 N CA -0.011 52.620 53.050 -0.697 0.000 0.891 203 N CB 0.558 38.691 38.487 -0.590 0.000 1.238 203 N HN 0.451 nan 8.380 nan 0.000 0.508 204 H N 1.296 120.244 119.070 -0.203 0.000 2.352 204 H HA -0.008 4.548 4.556 0.000 0.000 0.299 204 H C 1.332 176.587 175.328 -0.123 0.000 1.097 204 H CA 2.017 58.079 56.048 0.024 0.000 1.311 204 H CB 0.131 29.909 29.762 0.025 0.000 1.377 204 H HN -0.010 nan 8.280 nan 0.000 0.504 205 S N -0.751 114.532 115.700 -0.694 0.000 2.555 205 S HA 0.004 4.474 4.470 0.000 0.000 0.230 205 S C 0.286 174.455 174.600 -0.718 0.000 0.978 205 S CA 0.542 58.166 58.200 -0.959 0.000 0.934 205 S CB -0.099 62.308 63.200 -1.322 0.000 0.766 205 S HN 0.455 nan 8.310 nan 0.000 0.533 206 F N 1.655 121.618 119.950 0.021 0.000 2.818 206 F HA 0.432 4.959 4.527 -0.000 0.000 0.369 206 F C 0.203 176.116 175.800 0.188 0.000 1.327 206 F CA -0.714 57.336 58.000 0.083 0.000 1.211 206 F CB 0.097 39.122 39.000 0.040 0.000 1.036 206 F HN 0.090 nan 8.300 nan 0.000 0.510 207 M N 0.351 120.154 119.600 0.338 0.000 3.093 207 M HA 0.451 4.931 4.480 0.000 0.000 0.336 207 M C -3.354 173.254 176.300 0.514 0.000 1.637 207 M CA -1.495 54.044 55.300 0.399 0.000 0.543 207 M CB 0.835 33.613 32.600 0.297 0.000 1.571 207 M HN -0.259 nan 8.290 nan 0.000 0.431 208 P HA 0.604 nan 4.420 nan 0.000 0.293 208 P C -0.723 176.745 177.300 0.281 0.000 1.304 208 P CA -0.286 63.004 63.100 0.317 0.000 0.767 208 P CB 1.583 33.433 31.700 0.249 0.000 1.247 209 I N -0.950 119.647 120.570 0.044 0.000 2.533 209 I HA 0.361 4.531 4.170 0.000 0.000 0.290 209 I C -0.819 175.212 176.117 -0.143 0.000 1.056 209 I CA -1.011 60.214 61.300 -0.124 0.000 1.057 209 I CB 2.429 40.092 38.000 -0.561 0.000 1.240 209 I HN -0.053 nan 8.210 nan 0.000 0.423 210 V N 6.636 126.456 119.914 -0.158 0.000 2.524 210 V HA 0.430 4.550 4.120 0.000 0.000 0.297 210 V C -0.290 175.654 176.094 -0.249 0.000 1.035 210 V CA -0.515 61.569 62.300 -0.361 0.000 0.867 210 V CB 1.917 33.502 31.823 -0.396 0.000 1.004 210 V HN 0.471 nan 8.190 nan 0.000 0.426 211 L N 3.756 124.840 121.223 -0.232 0.000 2.309 211 L HA 0.634 4.974 4.340 0.000 0.000 0.282 211 L C 0.091 176.891 176.870 -0.117 0.000 1.036 211 L CA -0.328 54.450 54.840 -0.103 0.000 0.806 211 L CB 1.872 43.938 42.059 0.011 0.000 1.220 211 L HN 0.721 nan 8.230 nan 0.000 0.429 212 E N 3.985 124.118 120.200 -0.110 0.000 2.145 212 E HA 0.339 4.689 4.350 0.000 0.000 0.262 212 E C -1.461 175.100 176.600 -0.064 0.000 0.883 212 E CA -0.671 55.656 56.400 -0.123 0.000 0.748 212 E CB 1.132 30.723 29.700 -0.182 0.000 1.140 212 E HN 0.374 nan 8.360 nan 0.000 0.417 213 L N 6.240 127.462 121.223 -0.001 0.000 2.276 213 L HA 0.431 4.771 4.340 0.000 0.000 0.286 213 L C -0.191 176.686 176.870 0.010 0.000 1.024 213 L CA -0.674 54.188 54.840 0.036 0.000 0.826 213 L CB 0.765 42.907 42.059 0.139 0.000 1.211 213 L HN 0.492 nan 8.230 nan 0.000 0.422 214 V N 2.760 122.680 119.914 0.010 0.000 3.102 214 V HA 0.751 4.871 4.120 0.000 0.000 0.312 214 V C -2.688 173.461 176.094 0.091 0.000 1.135 214 V CA -2.570 59.736 62.300 0.010 0.000 1.022 214 V CB 2.176 34.005 31.823 0.009 0.000 1.056 214 V HN 0.443 nan 8.190 nan 0.000 0.436 215 P HA 0.169 nan 4.420 nan 0.000 0.269 215 P C 0.776 178.249 177.300 0.288 0.000 1.215 215 P CA -0.164 63.060 63.100 0.206 0.000 0.780 215 P CB 0.602 32.467 31.700 0.274 0.000 0.898 216 L N 3.776 125.132 121.223 0.221 0.000 1.991 216 L HA -0.289 4.051 4.340 0.000 0.000 0.221 216 L C 2.059 179.109 176.870 0.300 0.000 1.079 216 L CA 2.138 57.135 54.840 0.262 0.000 0.778 216 L CB -1.003 41.163 42.059 0.178 0.000 0.893 216 L HN 0.305 nan 8.230 nan 0.000 0.437 217 K N -0.898 119.620 120.400 0.198 0.000 2.049 217 K HA -0.279 4.041 4.320 0.000 0.000 0.219 217 K C 2.135 178.771 176.600 0.059 0.000 1.056 217 K CA 2.724 59.055 56.287 0.074 0.000 0.946 217 K CB -0.935 31.545 32.500 -0.033 0.000 0.723 217 K HN 0.505 nan 8.250 nan 0.000 0.453 218 Y N -0.696 119.685 120.300 0.134 0.000 2.352 218 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 218 Y C 2.142 178.166 175.900 0.207 0.000 1.136 218 Y CA 0.780 58.962 58.100 0.137 0.000 1.227 218 Y CB -0.336 38.190 38.460 0.111 0.000 0.991 218 Y HN 0.104 nan 8.280 nan 0.000 0.545 219 F N 1.202 121.317 119.950 0.275 0.000 2.186 219 F HA -0.110 4.417 4.527 0.000 0.000 0.299 219 F C 1.859 177.852 175.800 0.322 0.000 1.090 219 F CA 1.373 59.541 58.000 0.280 0.000 1.307 219 F CB -0.349 38.781 39.000 0.216 0.000 1.019 219 F HN -0.015 nan 8.300 nan 0.000 0.489 220 E N 0.579 120.795 120.200 0.027 0.000 2.007 220 E HA -0.228 4.122 4.350 0.000 0.000 0.194 220 E C 2.187 178.714 176.600 -0.120 0.000 0.999 220 E CA 1.675 58.010 56.400 -0.108 0.000 0.811 220 E CB -0.211 29.485 29.700 -0.006 0.000 0.762 220 E HN 0.330 nan 8.360 nan 0.000 0.450 221 K N -0.066 120.307 120.400 -0.045 0.000 2.107 221 K HA -0.254 4.066 4.320 0.000 0.000 0.211 221 K C 1.881 178.452 176.600 -0.049 0.000 1.049 221 K CA 1.802 58.060 56.287 -0.049 0.000 0.927 221 K CB -0.377 32.109 32.500 -0.023 0.000 0.714 221 K HN 0.292 nan 8.250 nan 0.000 0.452 222 W N 1.669 122.885 121.300 -0.141 0.000 2.358 222 W HA -0.207 4.453 4.660 0.000 0.000 0.303 222 W C 2.031 178.392 176.519 -0.263 0.000 1.208 222 W CA 1.907 59.151 57.345 -0.170 0.000 1.274 222 W CB -0.240 29.146 29.460 -0.124 0.000 1.138 222 W HN -0.055 nan 8.180 nan 0.000 0.515 223 S N 1.017 116.354 115.700 -0.605 0.000 2.348 223 S HA -0.227 4.243 4.470 0.000 0.000 0.221 223 S C 2.125 176.364 174.600 -0.602 0.000 1.033 223 S CA 1.726 59.446 58.200 -0.800 0.000 1.010 223 S CB -1.452 61.449 63.200 -0.498 0.000 0.891 223 S HN 0.446 nan 8.310 nan 0.000 0.442 224 A N 2.622 125.212 122.820 -0.384 0.000 1.852 224 A HA -0.225 4.095 4.320 0.000 0.000 0.217 224 A C 2.457 179.861 177.584 -0.299 0.000 1.215 224 A CA 2.938 54.810 52.037 -0.275 0.000 0.641 224 A CB -1.582 17.303 19.000 -0.191 0.000 0.838 224 A HN 0.691 nan 8.150 nan 0.000 0.450 225 S N -1.272 114.249 115.700 -0.298 0.000 2.420 225 S HA -0.189 4.281 4.470 0.000 0.000 0.237 225 S C 1.642 176.047 174.600 -0.325 0.000 1.023 225 S CA 1.959 60.007 58.200 -0.254 0.000 0.991 225 S CB -0.449 62.645 63.200 -0.176 0.000 0.792 225 S HN 0.449 nan 8.310 nan 0.000 0.488 226 M N 1.337 120.599 119.600 -0.563 0.000 2.563 226 M HA 0.398 4.878 4.480 0.000 0.000 0.231 226 M C 0.265 176.363 176.300 -0.337 0.000 1.136 226 M CA -0.179 54.790 55.300 -0.551 0.000 1.026 226 M CB -0.723 31.262 32.600 -1.026 0.000 1.597 226 M HN 0.281 nan 8.290 nan 0.000 0.495 227 L N 0.000 121.060 121.223 -0.272 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 227 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502