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 1v54_1_B 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 0.000 177.532 177.584 -0.086 0.000 1.274 2 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 2 A CB 0.000 18.891 19.000 -0.182 0.000 0.831 3 Y N -0.631 119.654 120.300 -0.025 0.000 2.567 3 Y HA 0.827 5.377 4.550 0.000 0.000 0.333 3 Y C -2.677 173.209 175.900 -0.024 0.000 1.106 3 Y CA -3.289 54.793 58.100 -0.029 0.000 1.157 3 Y CB -0.106 38.343 38.460 -0.018 0.000 1.277 3 Y HN 0.424 nan 8.280 nan 0.000 0.490 4 P HA 0.072 nan 4.420 nan 0.000 0.264 4 P C -0.395 176.950 177.300 0.075 0.000 1.183 4 P CA 0.566 63.702 63.100 0.059 0.000 0.763 4 P CB 0.216 31.952 31.700 0.061 0.000 0.807 5 M N -1.319 118.286 119.600 0.008 0.000 2.751 5 M HA -0.269 4.211 4.480 0.000 0.000 0.199 5 M C 0.221 176.517 176.300 -0.007 0.000 0.550 5 M CA 0.788 56.094 55.300 0.009 0.000 0.640 5 M CB -1.477 31.150 32.600 0.044 0.000 2.351 5 M HN 0.511 nan 8.290 nan 0.000 0.613 6 Q N 0.870 120.586 119.800 -0.140 0.000 2.337 6 Q HA 0.239 4.579 4.340 0.000 0.000 0.270 6 Q C 0.754 176.663 176.000 -0.151 0.000 1.002 6 Q CA -0.006 55.632 55.803 -0.276 0.000 0.888 6 Q CB 0.767 29.046 28.738 -0.765 0.000 1.222 6 Q HN 0.593 nan 8.270 nan 0.000 0.400 7 L N 2.631 123.811 121.223 -0.071 0.000 2.269 7 L HA 0.286 4.626 4.340 0.000 0.000 0.200 7 L C 1.162 177.971 176.870 -0.102 0.000 1.069 7 L CA 0.632 55.440 54.840 -0.052 0.000 0.804 7 L CB -0.112 41.956 42.059 0.015 0.000 0.987 7 L HN 0.758 nan 8.230 nan 0.000 0.468 8 G N -1.161 107.588 108.800 -0.085 0.000 2.890 8 G HA2 0.363 4.323 3.960 0.000 0.000 0.189 8 G HA3 0.363 4.323 3.960 0.000 0.000 0.189 8 G C -0.816 173.968 174.900 -0.194 0.000 1.342 8 G CA -0.645 44.359 45.100 -0.160 0.000 1.026 8 G HN -0.150 nan 8.290 nan 0.000 0.579 9 F N 0.689 120.589 119.950 -0.084 0.000 2.496 9 F HA 0.203 4.730 4.527 0.000 0.000 0.344 9 F C 1.400 177.184 175.800 -0.027 0.000 1.155 9 F CA -0.061 57.886 58.000 -0.088 0.000 1.302 9 F CB 0.732 39.670 39.000 -0.103 0.000 1.159 9 F HN 0.217 nan 8.300 nan 0.000 0.595 10 Q N 1.417 121.345 119.800 0.214 0.000 2.395 10 Q HA 0.009 4.349 4.340 0.000 0.000 0.271 10 Q C -0.816 175.288 176.000 0.173 0.000 1.026 10 Q CA -0.486 55.418 55.803 0.170 0.000 0.900 10 Q CB 0.403 29.218 28.738 0.129 0.000 1.266 10 Q HN 0.444 nan 8.270 nan 0.000 0.430 11 D N 1.108 121.623 120.400 0.191 0.000 2.488 11 D HA 0.088 4.728 4.640 0.000 0.000 0.238 11 D C -0.521 175.816 176.300 0.062 0.000 1.138 11 D CA 0.305 54.379 54.000 0.123 0.000 0.873 11 D CB 0.515 41.387 40.800 0.119 0.000 1.183 11 D HN 0.549 nan 8.370 nan 0.000 0.458 12 A N 2.466 125.290 122.820 0.006 0.000 2.524 12 A HA 0.226 4.546 4.320 0.000 0.000 0.250 12 A C 1.129 178.681 177.584 -0.054 0.000 1.078 12 A CA 0.060 52.066 52.037 -0.051 0.000 0.761 12 A CB 0.218 19.169 19.000 -0.082 0.000 1.012 12 A HN 0.583 nan 8.150 nan 0.000 0.500 13 T N 1.116 115.598 114.554 -0.119 0.000 3.015 13 T HA 0.142 4.492 4.350 0.000 0.000 0.250 13 T C 0.911 175.496 174.700 -0.191 0.000 1.057 13 T CA 0.867 62.843 62.100 -0.206 0.000 1.066 13 T CB -0.078 68.491 68.868 -0.498 0.000 0.959 13 T HN 0.934 nan 8.240 nan 0.000 0.488 14 S N 0.735 116.343 115.700 -0.153 0.000 2.648 14 S HA 0.507 4.977 4.470 0.000 0.000 0.305 14 S C -2.547 172.006 174.600 -0.079 0.000 1.094 14 S CA -1.536 56.593 58.200 -0.118 0.000 0.983 14 S CB 2.200 65.328 63.200 -0.121 0.000 1.101 14 S HN -0.225 nan 8.310 nan 0.000 0.514 15 P HA -0.017 nan 4.420 nan 0.000 0.218 15 P C 1.325 178.606 177.300 -0.032 0.000 1.149 15 P CA 0.598 63.680 63.100 -0.029 0.000 0.817 15 P CB 0.027 31.715 31.700 -0.021 0.000 0.785 16 I N -1.436 119.104 120.570 -0.051 0.000 2.252 16 I HA -0.170 4.000 4.170 0.000 0.000 0.245 16 I C 2.099 178.166 176.117 -0.084 0.000 1.102 16 I CA 1.630 62.895 61.300 -0.059 0.000 1.385 16 I CB -1.169 36.792 38.000 -0.064 0.000 1.064 16 I HN 0.043 nan 8.210 nan 0.000 0.414 17 M N 1.007 120.541 119.600 -0.110 0.000 2.213 17 M HA -0.181 4.299 4.480 0.000 0.000 0.263 17 M C 1.987 178.187 176.300 -0.166 0.000 1.062 17 M CA 1.663 56.865 55.300 -0.162 0.000 1.105 17 M CB -0.503 31.998 32.600 -0.165 0.000 1.385 17 M HN 0.179 nan 8.290 nan 0.000 0.417 18 E N -0.779 119.355 120.200 -0.110 0.000 2.072 18 E HA -0.231 4.119 4.350 0.000 0.000 0.191 18 E C 1.941 178.480 176.600 -0.102 0.000 0.985 18 E CA 1.317 57.648 56.400 -0.114 0.000 0.801 18 E CB -0.190 29.510 29.700 0.000 0.000 0.750 18 E HN 0.478 nan 8.360 nan 0.000 0.452 19 E N 1.007 121.211 120.200 0.006 0.000 2.077 19 E HA -0.140 4.210 4.350 0.000 0.000 0.193 19 E C 1.920 178.562 176.600 0.069 0.000 0.989 19 E CA 0.891 57.341 56.400 0.083 0.000 0.800 19 E CB -0.095 29.623 29.700 0.031 0.000 0.746 19 E HN 0.202 nan 8.360 nan 0.000 0.452 20 L N -0.230 120.978 121.223 -0.025 0.000 2.093 20 L HA -0.127 4.213 4.340 0.000 0.000 0.208 20 L C 2.383 179.252 176.870 -0.002 0.000 1.085 20 L CA 0.652 55.492 54.840 0.001 0.000 0.755 20 L CB -0.403 41.556 42.059 -0.167 0.000 0.904 20 L HN 0.201 nan 8.230 nan 0.000 0.435 21 L N -0.973 120.153 121.223 -0.161 0.000 2.017 21 L HA -0.239 4.101 4.340 0.000 0.000 0.208 21 L C 2.812 179.675 176.870 -0.011 0.000 1.073 21 L CA 1.147 55.915 54.840 -0.119 0.000 0.745 21 L CB -0.899 41.005 42.059 -0.257 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 H N -1.165 117.989 119.070 0.139 0.000 2.389 22 H HA -0.176 4.380 4.556 0.000 0.000 0.299 22 H C 2.068 177.505 175.328 0.183 0.000 1.081 22 H CA 1.544 57.675 56.048 0.138 0.000 1.345 22 H CB -0.466 29.354 29.762 0.097 0.000 1.393 22 H HN 0.327 nan 8.280 nan 0.000 0.520 23 F N 1.272 121.323 119.950 0.169 0.000 2.186 23 F HA -0.198 4.329 4.527 0.000 0.000 0.299 23 F C 2.891 178.819 175.800 0.213 0.000 1.090 23 F CA 1.376 59.470 58.000 0.157 0.000 1.307 23 F CB -0.140 38.919 39.000 0.099 0.000 1.019 23 F HN 0.194 nan 8.300 nan 0.000 0.489 24 H N -0.139 118.921 119.070 -0.017 0.000 2.389 24 H HA -0.142 4.414 4.556 0.000 0.000 0.299 24 H C 1.458 176.755 175.328 -0.051 0.000 1.081 24 H CA 1.842 57.857 56.048 -0.056 0.000 1.345 24 H CB -0.235 29.672 29.762 0.241 0.000 1.393 24 H HN 0.246 nan 8.280 nan 0.000 0.520 25 D N -0.305 120.080 120.400 -0.026 0.000 2.117 25 D HA -0.158 4.482 4.640 0.000 0.000 0.197 25 D C 2.155 178.408 176.300 -0.079 0.000 0.987 25 D CA 1.425 55.402 54.000 -0.037 0.000 0.829 25 D CB -0.547 40.329 40.800 0.127 0.000 0.961 25 D HN 0.583 nan 8.370 nan 0.000 0.460 26 H N 0.165 119.150 119.070 -0.141 0.000 2.321 26 H HA -0.069 4.487 4.556 0.000 0.000 0.300 26 H C 1.746 176.928 175.328 -0.243 0.000 1.087 26 H CA 2.527 58.491 56.048 -0.139 0.000 1.319 26 H CB -0.223 29.490 29.762 -0.082 0.000 1.379 26 H HN -0.032 nan 8.280 nan 0.000 0.501 27 T N 1.013 115.284 114.554 -0.472 0.000 2.777 27 T HA -0.108 4.242 4.350 0.000 0.000 0.266 27 T C 2.007 176.427 174.700 -0.466 0.000 1.040 27 T CA 1.085 62.867 62.100 -0.529 0.000 1.141 27 T CB -0.437 68.088 68.868 -0.572 0.000 0.868 27 T HN 0.207 nan 8.240 nan 0.000 0.444 28 L N 1.061 121.947 121.223 -0.560 0.000 2.127 28 L HA 0.069 4.409 4.340 0.000 0.000 0.211 28 L C 2.293 178.881 176.870 -0.469 0.000 1.089 28 L CA 1.559 56.025 54.840 -0.624 0.000 0.757 28 L CB -0.654 40.952 42.059 -0.754 0.000 0.899 28 L HN 0.255 nan 8.230 nan 0.000 0.434 29 M N -1.278 118.176 119.600 -0.242 0.000 2.117 29 M HA -0.229 4.251 4.480 0.000 0.000 0.262 29 M C 2.180 178.439 176.300 -0.069 0.000 1.065 29 M CA 1.945 57.219 55.300 -0.042 0.000 1.114 29 M CB -0.147 32.427 32.600 -0.042 0.000 1.361 29 M HN 0.319 nan 8.290 nan 0.000 0.408 30 I N -0.538 119.919 120.570 -0.189 0.000 2.226 30 I HA -0.260 3.910 4.170 0.000 0.000 0.245 30 I C 2.208 178.248 176.117 -0.129 0.000 1.100 30 I CA 0.876 62.079 61.300 -0.161 0.000 1.374 30 I CB -0.382 37.480 38.000 -0.230 0.000 1.057 30 I HN 0.130 nan 8.210 nan 0.000 0.413 31 V N 0.590 120.377 119.914 -0.213 0.000 2.343 31 V HA -0.291 3.829 4.120 0.000 0.000 0.247 31 V C 2.238 178.265 176.094 -0.112 0.000 1.051 31 V CA 2.010 64.183 62.300 -0.212 0.000 1.036 31 V CB -0.657 30.956 31.823 -0.351 0.000 0.654 31 V HN 0.297 nan 8.190 nan 0.000 0.451 32 F N -1.169 118.734 119.950 -0.079 0.000 2.102 32 F HA -0.199 4.328 4.527 0.000 0.000 0.298 32 F C 2.301 178.072 175.800 -0.047 0.000 1.105 32 F CA 0.934 58.899 58.000 -0.057 0.000 1.239 32 F CB -0.262 38.702 39.000 -0.059 0.000 0.991 32 F HN 0.134 nan 8.300 nan 0.000 0.474 33 L N 0.549 121.867 121.223 0.158 0.000 1.989 33 L HA -0.238 4.102 4.340 0.000 0.000 0.211 33 L C 2.152 179.051 176.870 0.048 0.000 1.071 33 L CA 1.786 56.669 54.840 0.071 0.000 0.749 33 L CB -0.976 41.101 42.059 0.029 0.000 0.890 33 L HN 0.112 nan 8.230 nan 0.000 0.431 34 I N -1.125 119.461 120.570 0.026 0.000 2.252 34 I HA -0.275 3.895 4.170 0.000 0.000 0.245 34 I C 2.504 178.636 176.117 0.025 0.000 1.102 34 I CA 1.323 62.631 61.300 0.015 0.000 1.385 34 I CB -0.385 37.608 38.000 -0.012 0.000 1.064 34 I HN 0.346 nan 8.210 nan 0.000 0.414 35 S N 0.391 116.114 115.700 0.037 0.000 2.383 35 S HA -0.161 4.309 4.470 0.000 0.000 0.227 35 S C 2.124 176.761 174.600 0.062 0.000 1.026 35 S CA 1.187 59.413 58.200 0.044 0.000 0.981 35 S CB -0.713 62.520 63.200 0.055 0.000 0.818 35 S HN 0.542 nan 8.310 nan 0.000 0.472 36 S N 1.884 117.632 115.700 0.080 0.000 2.406 36 S HA 0.081 4.551 4.470 0.000 0.000 0.228 36 S C 1.809 176.468 174.600 0.098 0.000 1.020 36 S CA 0.709 58.954 58.200 0.075 0.000 0.965 36 S CB -0.791 62.438 63.200 0.048 0.000 0.798 36 S HN 0.368 nan 8.310 nan 0.000 0.488 37 L N 1.806 123.079 121.223 0.085 0.000 2.046 37 L HA 0.032 4.372 4.340 0.000 0.000 0.208 37 L C 2.508 179.450 176.870 0.119 0.000 1.077 37 L CA 1.407 56.316 54.840 0.115 0.000 0.747 37 L CB -0.589 41.514 42.059 0.073 0.000 0.896 37 L HN 0.225 nan 8.230 nan 0.000 0.432 38 V N -0.691 119.259 119.914 0.059 0.000 2.358 38 V HA -0.255 3.865 4.120 0.000 0.000 0.246 38 V C 2.413 178.519 176.094 0.021 0.000 1.047 38 V CA 1.629 63.939 62.300 0.018 0.000 1.035 38 V CB -0.579 31.238 31.823 -0.011 0.000 0.658 38 V HN 0.488 nan 8.190 nan 0.000 0.452 39 L N -0.537 120.714 121.223 0.047 0.000 2.046 39 L HA -0.196 4.144 4.340 0.000 0.000 0.208 39 L C 2.280 179.181 176.870 0.052 0.000 1.077 39 L CA 2.167 57.032 54.840 0.041 0.000 0.747 39 L CB -0.959 41.135 42.059 0.058 0.000 0.896 39 L HN 0.467 nan 8.230 nan 0.000 0.432 40 Y N 0.041 120.338 120.300 -0.006 0.000 2.114 40 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 40 Y C 2.367 178.265 175.900 -0.003 0.000 1.143 40 Y CA 2.044 60.142 58.100 -0.004 0.000 1.135 40 Y CB -0.392 38.067 38.460 -0.001 0.000 0.980 40 Y HN 0.216 nan 8.280 nan 0.000 0.499 41 I N -0.286 120.189 120.570 -0.158 0.000 2.286 41 I HA -0.337 3.833 4.170 0.000 0.000 0.248 41 I C 2.393 178.396 176.117 -0.190 0.000 1.115 41 I CA 1.446 62.623 61.300 -0.205 0.000 1.392 41 I CB -0.414 37.559 38.000 -0.045 0.000 1.065 41 I HN 0.257 nan 8.210 nan 0.000 0.418 42 I N 0.548 121.043 120.570 -0.126 0.000 2.163 42 I HA -0.345 3.825 4.170 0.000 0.000 0.243 42 I C 2.829 178.870 176.117 -0.125 0.000 1.085 42 I CA 1.970 63.210 61.300 -0.100 0.000 1.347 42 I CB -0.353 37.609 38.000 -0.064 0.000 1.044 42 I HN 0.351 nan 8.210 nan 0.000 0.408 43 S N 0.997 116.603 115.700 -0.156 0.000 2.382 43 S HA -0.207 4.263 4.470 0.000 0.000 0.228 43 S C 2.017 176.494 174.600 -0.204 0.000 1.027 43 S CA 1.068 59.177 58.200 -0.152 0.000 0.991 43 S CB -0.746 62.383 63.200 -0.119 0.000 0.823 43 S HN 0.378 nan 8.310 nan 0.000 0.469 44 L N 1.112 122.127 121.223 -0.347 0.000 2.046 44 L HA 0.074 4.414 4.340 0.000 0.000 0.208 44 L C 2.483 179.263 176.870 -0.151 0.000 1.077 44 L CA 1.810 56.469 54.840 -0.302 0.000 0.747 44 L CB -0.660 41.140 42.059 -0.431 0.000 0.896 44 L HN 0.244 nan 8.230 nan 0.000 0.432 45 M N -1.017 118.506 119.600 -0.129 0.000 2.213 45 M HA -0.122 4.358 4.480 0.000 0.000 0.263 45 M C 2.066 178.333 176.300 -0.055 0.000 1.062 45 M CA 1.462 56.719 55.300 -0.073 0.000 1.105 45 M CB -0.989 31.574 32.600 -0.063 0.000 1.385 45 M HN 0.293 nan 8.290 nan 0.000 0.417 46 L N -0.154 121.030 121.223 -0.064 0.000 2.592 46 L HA 0.025 4.365 4.340 0.000 0.000 0.227 46 L C 1.220 178.068 176.870 -0.037 0.000 1.127 46 L CA 0.433 55.246 54.840 -0.045 0.000 0.884 46 L CB -0.545 41.487 42.059 -0.045 0.000 1.065 46 L HN 0.323 nan 8.230 nan 0.000 0.457 47 T N -4.498 110.030 114.554 -0.043 0.000 3.269 47 T HA 0.162 4.512 4.350 0.000 0.000 0.269 47 T C 0.324 175.013 174.700 -0.018 0.000 0.993 47 T CA -0.276 61.806 62.100 -0.030 0.000 0.909 47 T CB 0.193 69.039 68.868 -0.036 0.000 1.115 47 T HN 0.025 nan 8.240 nan 0.000 0.543 48 T N 0.324 114.870 114.554 -0.014 0.000 2.916 48 T HA 0.421 4.771 4.350 0.000 0.000 0.305 48 T C 0.132 174.832 174.700 0.000 0.000 1.119 48 T CA -0.759 61.339 62.100 -0.004 0.000 1.008 48 T CB 1.442 70.309 68.868 -0.001 0.000 1.129 48 T HN -0.145 nan 8.240 nan 0.000 0.480 49 K N 2.736 123.138 120.400 0.003 0.000 2.426 49 K HA 0.278 4.598 4.320 0.000 0.000 0.193 49 K C 0.717 177.323 176.600 0.009 0.000 1.028 49 K CA 0.115 56.405 56.287 0.005 0.000 1.047 49 K CB -0.179 32.324 32.500 0.004 0.000 0.821 49 K HN 0.564 nan 8.250 nan 0.000 0.513 50 L N 1.999 123.229 121.223 0.012 0.000 2.426 50 L HA 0.066 4.406 4.340 0.000 0.000 0.271 50 L C 0.775 177.663 176.870 0.030 0.000 1.169 50 L CA 0.091 54.943 54.840 0.019 0.000 0.836 50 L CB 0.503 42.575 42.059 0.021 0.000 1.112 50 L HN 0.096 nan 8.230 nan 0.000 0.465 51 T N -1.389 113.188 114.554 0.038 0.000 2.906 51 T HA 0.459 4.809 4.350 0.000 0.000 0.295 51 T C -0.891 173.875 174.700 0.109 0.000 1.075 51 T CA -0.760 61.377 62.100 0.061 0.000 1.005 51 T CB 1.815 70.708 68.868 0.042 0.000 1.136 51 T HN 0.757 nan 8.240 nan 0.000 0.498 52 H N 0.614 119.687 119.070 0.005 0.000 3.093 52 H HA 0.355 4.911 4.556 0.000 0.000 0.311 52 H C 0.394 175.727 175.328 0.008 0.000 1.294 52 H CA -0.423 55.629 56.048 0.006 0.000 1.628 52 H CB 0.897 30.664 29.762 0.008 0.000 1.874 52 H HN 0.891 nan 8.280 nan 0.000 0.574 53 T N 0.392 115.079 114.554 0.223 0.000 3.069 53 T HA 0.120 4.470 4.350 0.000 0.000 0.252 53 T C 0.913 175.689 174.700 0.128 0.000 1.053 53 T CA 0.201 62.377 62.100 0.126 0.000 0.964 53 T CB 0.136 69.045 68.868 0.069 0.000 1.005 53 T HN 0.399 nan 8.240 nan 0.000 0.532 54 S N 1.489 117.321 115.700 0.220 0.000 2.634 54 S HA 0.355 4.825 4.470 0.000 0.000 0.261 54 S C 0.187 174.858 174.600 0.119 0.000 1.271 54 S CA -0.642 57.649 58.200 0.151 0.000 0.985 54 S CB 0.046 63.329 63.200 0.139 0.000 0.968 54 S HN 0.263 nan 8.310 nan 0.000 0.568 55 T N 2.345 116.946 114.554 0.077 0.000 2.871 55 T HA 0.174 4.524 4.350 0.000 0.000 0.296 55 T C -0.018 174.700 174.700 0.029 0.000 0.998 55 T CA 0.557 62.682 62.100 0.040 0.000 1.162 55 T CB -0.460 68.427 68.868 0.033 0.000 0.947 55 T HN 0.467 nan 8.240 nan 0.000 0.536 56 M N 2.951 122.537 119.600 -0.025 0.000 2.268 56 M HA 0.295 4.775 4.480 0.000 0.000 0.344 56 M C 0.011 176.295 176.300 -0.026 0.000 1.106 56 M CA -0.837 54.427 55.300 -0.061 0.000 1.010 56 M CB 1.481 34.002 32.600 -0.133 0.000 1.649 56 M HN 0.503 nan 8.290 nan 0.000 0.443 57 D N 1.474 121.860 120.400 -0.024 0.000 2.350 57 D HA 0.397 5.037 4.640 0.000 0.000 0.249 57 D C 0.287 176.560 176.300 -0.045 0.000 1.119 57 D CA 0.191 54.177 54.000 -0.024 0.000 0.886 57 D CB 1.379 42.166 40.800 -0.022 0.000 1.195 57 D HN 0.672 nan 8.370 nan 0.000 0.437 58 A N 3.177 125.973 122.820 -0.040 0.000 2.035 58 A HA 0.029 4.349 4.320 0.000 0.000 0.208 58 A C 1.238 178.754 177.584 -0.114 0.000 1.206 58 A CA 0.027 52.026 52.037 -0.063 0.000 0.773 58 A CB -0.148 18.855 19.000 0.005 0.000 0.878 58 A HN 0.515 nan 8.150 nan 0.000 0.469 59 Q N 1.139 120.893 119.800 -0.078 0.000 2.962 59 Q HA 0.198 4.538 4.340 0.000 0.000 0.251 59 Q C -0.053 175.882 176.000 -0.109 0.000 1.380 59 Q CA 1.125 56.877 55.803 -0.084 0.000 0.926 59 Q CB -0.494 28.216 28.738 -0.047 0.000 1.704 59 Q HN 0.727 nan 8.270 nan 0.000 0.563 60 E N -1.129 118.968 120.200 -0.172 0.000 1.872 60 E HA -0.027 4.323 4.350 0.000 0.000 0.230 60 E C 0.580 177.018 176.600 -0.271 0.000 1.070 60 E CA 0.372 56.669 56.400 -0.173 0.000 1.469 60 E CB -0.659 28.965 29.700 -0.128 0.000 4.011 60 E HN 0.091 nan 8.360 nan 0.000 0.938 61 V N 1.547 121.211 119.914 -0.417 0.000 3.235 61 V HA 0.032 4.152 4.120 0.000 0.000 0.259 61 V C 1.310 176.700 176.094 -1.174 0.000 1.133 61 V CA 1.576 63.456 62.300 -0.700 0.000 1.128 61 V CB 0.004 31.371 31.823 -0.761 0.000 0.757 61 V HN 0.288 nan 8.190 nan 0.000 0.469 62 E N -0.441 119.230 120.200 -0.882 0.000 2.274 62 E HA -0.120 4.230 4.350 0.000 0.000 0.194 62 E C 2.041 178.445 176.600 -0.326 0.000 0.996 62 E CA 1.390 57.354 56.400 -0.727 0.000 0.840 62 E CB -0.063 29.505 29.700 -0.219 0.000 0.772 62 E HN 0.573 nan 8.360 nan 0.000 0.491 63 T N 1.801 116.197 114.554 -0.263 0.000 2.737 63 T HA -0.088 4.262 4.350 0.000 0.000 0.265 63 T C 1.948 176.596 174.700 -0.086 0.000 1.038 63 T CA 0.597 62.624 62.100 -0.122 0.000 1.144 63 T CB 0.018 68.824 68.868 -0.103 0.000 0.866 63 T HN 0.055 nan 8.240 nan 0.000 0.434 64 I N 1.052 121.535 120.570 -0.145 0.000 2.127 64 I HA -0.117 4.053 4.170 0.000 0.000 0.241 64 I C 2.055 178.231 176.117 0.099 0.000 1.075 64 I CA 1.168 62.443 61.300 -0.042 0.000 1.334 64 I CB -1.439 36.523 38.000 -0.064 0.000 1.040 64 I HN 0.602 nan 8.210 nan 0.000 0.405 65 W N 0.740 122.043 121.300 0.005 0.000 3.466 65 W HA 0.283 4.943 4.660 0.000 0.000 0.323 65 W C 1.262 177.784 176.519 0.005 0.000 1.264 65 W CA -0.119 57.229 57.345 0.005 0.000 1.750 65 W CB -1.431 28.031 29.460 0.004 0.000 1.040 65 W HN -0.174 nan 8.180 nan 0.000 0.742 66 T N -0.073 114.622 114.554 0.235 0.000 3.176 66 T HA 0.073 4.423 4.350 0.000 0.000 0.259 66 T C 1.734 176.491 174.700 0.096 0.000 0.978 66 T CA 0.342 62.535 62.100 0.156 0.000 1.050 66 T CB 0.088 69.026 68.868 0.117 0.000 1.136 66 T HN -0.097 nan 8.240 nan 0.000 0.465 67 I N 1.819 122.432 120.570 0.072 0.000 2.252 67 I HA -0.000 4.170 4.170 0.000 0.000 0.245 67 I C 2.208 178.359 176.117 0.057 0.000 1.102 67 I CA 1.148 62.479 61.300 0.051 0.000 1.385 67 I CB -1.116 36.903 38.000 0.030 0.000 1.064 67 I HN 0.212 nan 8.210 nan 0.000 0.414 68 L N 0.980 122.247 121.223 0.072 0.000 1.989 68 L HA -0.139 4.201 4.340 0.000 0.000 0.211 68 L C -0.302 176.604 176.870 0.061 0.000 1.071 68 L CA 2.490 57.370 54.840 0.067 0.000 0.749 68 L CB -1.950 40.158 42.059 0.081 0.000 0.890 68 L HN 0.124 nan 8.230 nan 0.000 0.431 69 P HA -0.155 nan 4.420 nan 0.000 0.218 69 P C 1.400 178.728 177.300 0.046 0.000 1.148 69 P CA 1.703 64.834 63.100 0.052 0.000 0.822 69 P CB -0.065 31.669 31.700 0.056 0.000 0.784 70 A N -0.720 122.131 122.820 0.052 0.000 1.902 70 A HA -0.169 4.151 4.320 0.000 0.000 0.217 70 A C 2.191 179.802 177.584 0.045 0.000 1.181 70 A CA 1.353 53.417 52.037 0.046 0.000 0.623 70 A CB -1.541 17.485 19.000 0.045 0.000 0.818 70 A HN 0.106 nan 8.150 nan 0.000 0.443 71 I N -0.422 120.175 120.570 0.045 0.000 2.202 71 I HA -0.245 3.925 4.170 0.000 0.000 0.242 71 I C 2.268 178.414 176.117 0.048 0.000 1.091 71 I CA 1.306 62.633 61.300 0.044 0.000 1.368 71 I CB -0.316 37.709 38.000 0.041 0.000 1.058 71 I HN 0.296 nan 8.210 nan 0.000 0.410 72 I N 0.513 121.108 120.570 0.041 0.000 2.286 72 I HA -0.309 3.861 4.170 0.000 0.000 0.248 72 I C 2.435 178.578 176.117 0.043 0.000 1.115 72 I CA 1.393 62.712 61.300 0.032 0.000 1.392 72 I CB -0.267 37.742 38.000 0.014 0.000 1.065 72 I HN 0.211 nan 8.210 nan 0.000 0.418 73 L N 0.233 121.484 121.223 0.046 0.000 2.083 73 L HA -0.213 4.127 4.340 0.000 0.000 0.209 73 L C 2.486 179.404 176.870 0.080 0.000 1.083 73 L CA 1.460 56.335 54.840 0.057 0.000 0.752 73 L CB -0.408 41.680 42.059 0.049 0.000 0.899 73 L HN 0.240 nan 8.230 nan 0.000 0.433 74 I N -0.821 119.793 120.570 0.073 0.000 2.315 74 I HA -0.268 3.902 4.170 0.000 0.000 0.248 74 I C 2.092 178.275 176.117 0.109 0.000 1.117 74 I CA 0.750 62.097 61.300 0.079 0.000 1.404 74 I CB -0.131 37.905 38.000 0.060 0.000 1.071 74 I HN 0.185 nan 8.210 nan 0.000 0.419 75 L N 0.152 121.447 121.223 0.120 0.000 2.456 75 L HA -0.089 4.251 4.340 0.000 0.000 0.224 75 L C 2.067 179.129 176.870 0.320 0.000 1.148 75 L CA 1.668 56.617 54.840 0.181 0.000 0.825 75 L CB -0.572 41.581 42.059 0.157 0.000 0.937 75 L HN 0.227 nan 8.230 nan 0.000 0.450 76 I N -1.996 118.728 120.570 0.256 0.000 2.810 76 I HA -0.035 4.135 4.170 0.000 0.000 0.262 76 I C 2.420 178.757 176.117 0.367 0.000 1.131 76 I CA 0.722 62.232 61.300 0.350 0.000 1.453 76 I CB -0.306 37.808 38.000 0.190 0.000 1.161 76 I HN 0.099 nan 8.210 nan 0.000 0.444 77 A N 1.202 124.151 122.820 0.214 0.000 1.902 77 A HA -0.173 4.147 4.320 0.000 0.000 0.217 77 A C 2.132 179.777 177.584 0.101 0.000 1.181 77 A CA 1.435 53.559 52.037 0.146 0.000 0.623 77 A CB -0.624 18.437 19.000 0.101 0.000 0.818 77 A HN 0.245 nan 8.150 nan 0.000 0.443 78 L N 0.269 121.554 121.223 0.104 0.000 1.956 78 L HA -0.128 4.212 4.340 0.000 0.000 0.216 78 L C -0.188 176.693 176.870 0.019 0.000 1.073 78 L CA 2.617 57.492 54.840 0.058 0.000 0.762 78 L CB -1.902 40.190 42.059 0.055 0.000 0.889 78 L HN 0.284 nan 8.230 nan 0.000 0.433 79 P HA -0.112 nan 4.420 nan 0.000 0.221 79 P C 1.904 179.013 177.300 -0.319 0.000 1.150 79 P CA 1.395 64.466 63.100 -0.048 0.000 0.800 79 P CB 0.113 31.853 31.700 0.068 0.000 0.787 80 S N -0.174 115.281 115.700 -0.408 0.000 2.356 80 S HA -0.084 4.386 4.470 0.000 0.000 0.223 80 S C 1.993 176.388 174.600 -0.343 0.000 1.032 80 S CA 0.924 58.678 58.200 -0.743 0.000 1.005 80 S CB -0.890 62.164 63.200 -0.242 0.000 0.867 80 S HN 0.028 nan 8.310 nan 0.000 0.449 81 L N 0.908 122.057 121.223 -0.123 0.000 2.156 81 L HA 0.048 4.388 4.340 0.000 0.000 0.208 81 L C 2.870 179.788 176.870 0.080 0.000 1.095 81 L CA 1.084 55.934 54.840 0.016 0.000 0.770 81 L CB -0.510 41.612 42.059 0.106 0.000 0.914 81 L HN 0.353 nan 8.230 nan 0.000 0.439 82 R N 1.084 121.583 120.500 -0.002 0.000 2.073 82 R HA -0.161 4.179 4.340 0.000 0.000 0.234 82 R C 2.258 178.550 176.300 -0.013 0.000 1.134 82 R CA 1.543 57.651 56.100 0.014 0.000 0.952 82 R CB -0.199 30.085 30.300 -0.027 0.000 0.850 82 R HN 0.289 nan 8.270 nan 0.000 0.433 83 I N 0.961 121.461 120.570 -0.116 0.000 2.252 83 I HA -0.267 3.903 4.170 0.000 0.000 0.245 83 I C 2.383 178.427 176.117 -0.121 0.000 1.102 83 I CA 0.578 61.799 61.300 -0.132 0.000 1.385 83 I CB -0.298 37.565 38.000 -0.230 0.000 1.064 83 I HN 0.247 nan 8.210 nan 0.000 0.414 84 L N 0.443 121.573 121.223 -0.154 0.000 2.012 84 L HA -0.262 4.078 4.340 0.000 0.000 0.210 84 L C 2.387 179.098 176.870 -0.265 0.000 1.073 84 L CA 2.106 56.817 54.840 -0.215 0.000 0.748 84 L CB -0.820 41.080 42.059 -0.265 0.000 0.891 84 L HN 0.136 nan 8.230 nan 0.000 0.431 85 Y N -1.482 118.777 120.300 -0.069 0.000 2.314 85 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 85 Y C 2.598 178.469 175.900 -0.048 0.000 1.129 85 Y CA 1.583 59.652 58.100 -0.051 0.000 1.201 85 Y CB -0.261 38.172 38.460 -0.045 0.000 0.999 85 Y HN 0.179 nan 8.280 nan 0.000 0.541 86 M N -0.699 118.936 119.600 0.057 0.000 2.108 86 M HA -0.296 4.184 4.480 0.000 0.000 0.261 86 M C 1.933 178.223 176.300 -0.017 0.000 1.066 86 M CA 1.752 57.062 55.300 0.017 0.000 1.107 86 M CB -0.158 32.438 32.600 -0.006 0.000 1.356 86 M HN 0.319 nan 8.290 nan 0.000 0.406 87 M N -1.189 118.381 119.600 -0.051 0.000 2.374 87 M HA -0.186 4.294 4.480 0.000 0.000 0.264 87 M C 0.980 177.245 176.300 -0.059 0.000 1.067 87 M CA 1.231 56.493 55.300 -0.062 0.000 1.103 87 M CB -0.500 32.049 32.600 -0.085 0.000 1.402 87 M HN 0.171 nan 8.290 nan 0.000 0.444 88 D N 0.368 120.731 120.400 -0.061 0.000 2.350 88 D HA 0.030 4.670 4.640 0.000 0.000 0.213 88 D C 0.068 176.365 176.300 -0.005 0.000 1.031 88 D CA 0.079 54.050 54.000 -0.049 0.000 0.861 88 D CB 0.383 41.132 40.800 -0.086 0.000 0.926 88 D HN 0.231 nan 8.370 nan 0.000 0.520 89 E N 0.321 120.527 120.200 0.009 0.000 2.481 89 E HA -0.016 4.334 4.350 0.000 0.000 0.263 89 E C 0.125 176.726 176.600 0.003 0.000 0.992 89 E CA 0.163 56.573 56.400 0.017 0.000 0.938 89 E CB 0.864 30.571 29.700 0.013 0.000 0.933 89 E HN 0.292 nan 8.360 nan 0.000 0.453 90 I N 3.448 124.022 120.570 0.006 0.000 2.556 90 I HA -0.069 4.101 4.170 0.000 0.000 0.284 90 I C 1.415 177.530 176.117 -0.004 0.000 1.114 90 I CA 0.418 61.718 61.300 -0.001 0.000 1.418 90 I CB 0.155 38.156 38.000 0.001 0.000 1.394 90 I HN 0.605 nan 8.210 nan 0.000 0.552 91 N N 4.671 123.366 118.700 -0.009 0.000 2.266 91 N HA 0.023 4.763 4.740 0.000 0.000 0.217 91 N C -0.511 174.994 175.510 -0.008 0.000 1.211 91 N CA -0.354 52.691 53.050 -0.009 0.000 0.881 91 N CB 0.437 38.916 38.487 -0.015 0.000 1.153 91 N HN 0.566 nan 8.380 nan 0.000 0.489 92 N N 2.701 121.396 118.700 -0.009 0.000 2.422 92 N HA -0.060 4.680 4.740 0.000 0.000 0.289 92 N C -2.639 172.868 175.510 -0.005 0.000 1.385 92 N CA 0.456 53.503 53.050 -0.005 0.000 0.639 92 N CB -0.418 38.069 38.487 0.001 0.000 0.914 92 N HN 0.432 nan 8.380 nan 0.000 0.516 93 P HA 0.189 nan 4.420 nan 0.000 0.274 93 P C 0.183 177.487 177.300 0.007 0.000 1.237 93 P CA -0.252 62.842 63.100 -0.012 0.000 0.793 93 P CB 0.841 32.525 31.700 -0.027 0.000 0.977 94 S N -0.126 115.583 115.700 0.015 0.000 2.503 94 S HA 0.164 4.634 4.470 0.000 0.000 0.215 94 S C 0.554 175.201 174.600 0.079 0.000 1.003 94 S CA 0.107 58.339 58.200 0.052 0.000 0.910 94 S CB -0.279 62.953 63.200 0.054 0.000 0.790 94 S HN 0.451 nan 8.310 nan 0.000 0.514 95 L N 0.636 121.880 121.223 0.034 0.000 2.466 95 L HA 0.586 4.926 4.340 0.000 0.000 0.258 95 L C -1.550 175.308 176.870 -0.021 0.000 0.973 95 L CA 0.056 54.922 54.840 0.043 0.000 0.826 95 L CB 2.076 44.167 42.059 0.053 0.000 1.372 95 L HN -0.201 nan 8.230 nan 0.000 0.409 96 T N 3.175 117.707 114.554 -0.036 0.000 2.812 96 T HA 0.762 5.112 4.350 0.000 0.000 0.282 96 T C -1.194 173.432 174.700 -0.123 0.000 0.990 96 T CA -0.360 61.687 62.100 -0.087 0.000 0.960 96 T CB 1.472 70.287 68.868 -0.090 0.000 0.948 96 T HN 0.418 nan 8.240 nan 0.000 0.438 97 V N 3.872 123.659 119.914 -0.213 0.000 2.735 97 V HA 0.557 4.677 4.120 0.000 0.000 0.310 97 V C -0.274 175.629 176.094 -0.319 0.000 1.061 97 V CA -1.049 61.035 62.300 -0.360 0.000 0.913 97 V CB 2.227 33.715 31.823 -0.558 0.000 1.005 97 V HN 0.705 nan 8.190 nan 0.000 0.428 98 K N 1.238 121.465 120.400 -0.288 0.000 2.208 98 K HA 0.759 5.079 4.320 0.000 0.000 0.247 98 K C -0.672 175.740 176.600 -0.313 0.000 0.953 98 K CA -0.527 55.598 56.287 -0.269 0.000 0.837 98 K CB 2.097 34.488 32.500 -0.181 0.000 1.131 98 K HN 0.732 nan 8.250 nan 0.000 0.431 99 T N 2.192 116.503 114.554 -0.405 0.000 2.921 99 T HA 0.474 4.824 4.350 0.000 0.000 0.297 99 T C -1.261 173.246 174.700 -0.321 0.000 1.013 99 T CA -0.845 60.937 62.100 -0.530 0.000 0.990 99 T CB 0.608 68.949 68.868 -0.878 0.000 1.023 99 T HN 0.303 nan 8.240 nan 0.000 0.447 100 M N 3.726 123.174 119.600 -0.253 0.000 2.227 100 M HA 0.442 4.922 4.480 0.000 0.000 0.335 100 M C 0.770 176.865 176.300 -0.342 0.000 1.053 100 M CA -0.654 54.494 55.300 -0.254 0.000 0.973 100 M CB 0.975 33.417 32.600 -0.263 0.000 1.623 100 M HN 0.793 nan 8.290 nan 0.000 0.434 101 G N 3.043 111.587 108.800 -0.427 0.000 2.415 101 G HA2 0.525 4.485 3.960 0.000 0.000 0.269 101 G HA3 0.525 4.485 3.960 0.000 0.000 0.269 101 G C -0.572 173.521 174.900 -1.345 0.000 1.209 101 G CA -0.178 44.304 45.100 -1.030 0.000 0.835 101 G HN 0.756 nan 8.290 nan 0.000 0.534 102 H N 0.315 118.548 119.070 -1.395 0.000 2.985 102 H HA 0.240 4.796 4.556 0.000 0.000 0.360 102 H C -0.515 174.222 175.328 -0.984 0.000 1.221 102 H CA -0.619 54.800 56.048 -1.048 0.000 1.121 102 H CB 1.886 30.784 29.762 -1.441 0.000 1.854 102 H HN 0.442 nan 8.280 nan 0.000 0.551 103 Q N 1.840 121.299 119.800 -0.569 0.000 2.465 103 Q HA -0.022 4.318 4.340 0.000 0.000 0.237 103 Q C -0.489 174.921 176.000 -0.983 0.000 1.288 103 Q CA 0.242 55.408 55.803 -1.062 0.000 0.888 103 Q CB 0.000 27.958 28.738 -1.301 0.000 1.570 103 Q HN 0.458 nan 8.270 nan 0.000 0.532 104 W N 1.645 122.920 121.300 -0.041 0.000 3.079 104 W HA -0.226 4.434 4.660 0.000 0.000 0.356 104 W C -0.941 175.561 176.519 -0.029 0.000 1.388 104 W CA 0.002 57.350 57.345 0.006 0.000 0.644 104 W CB -3.201 26.359 29.460 0.166 0.000 2.511 104 W HN 0.677 nan 8.180 nan 0.000 1.141 105 Y N -3.696 116.381 120.300 -0.371 0.000 2.841 105 Y HA 0.623 5.173 4.550 0.000 0.000 0.373 105 Y C -1.366 174.238 175.900 -0.494 0.000 1.170 105 Y CA -2.791 55.013 58.100 -0.494 0.000 1.196 105 Y CB 0.115 37.908 38.460 -1.112 0.000 1.433 105 Y HN -0.098 nan 8.280 nan 0.000 0.479 106 W N 2.080 123.360 121.300 -0.034 0.000 2.666 106 W HA 0.752 5.412 4.660 0.000 0.000 0.334 106 W C -0.527 175.954 176.519 -0.064 0.000 1.051 106 W CA -0.599 56.652 57.345 -0.157 0.000 1.224 106 W CB 2.373 31.797 29.460 -0.060 0.000 1.405 106 W HN 0.731 nan 8.180 nan 0.000 0.513 107 S N 1.360 117.059 115.700 -0.002 0.000 2.532 107 S HA 0.728 5.198 4.470 0.000 0.000 0.301 107 S C -1.438 172.871 174.600 -0.485 0.000 1.083 107 S CA -0.733 57.453 58.200 -0.023 0.000 1.025 107 S CB 1.255 64.556 63.200 0.167 0.000 1.056 107 S HN 0.387 nan 8.310 nan 0.000 0.494 108 Y N 0.101 120.267 120.300 -0.224 0.000 2.485 108 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 108 Y C 0.071 175.833 175.900 -0.230 0.000 0.998 108 Y CA -0.823 57.090 58.100 -0.312 0.000 1.059 108 Y CB 2.120 40.332 38.460 -0.414 0.000 1.234 108 Y HN 0.713 nan 8.280 nan 0.000 0.461 109 E N 2.033 122.233 120.200 -0.000 0.000 2.260 109 E HA 0.300 4.650 4.350 0.000 0.000 0.266 109 E C -1.934 174.737 176.600 0.118 0.000 0.887 109 E CA -0.741 55.716 56.400 0.095 0.000 0.777 109 E CB 1.772 31.478 29.700 0.012 0.000 1.205 109 E HN 0.569 nan 8.360 nan 0.000 0.414 110 Y N 1.425 121.800 120.300 0.125 0.000 2.712 110 Y HA 0.187 4.737 4.550 0.000 0.000 0.328 110 Y C 0.824 176.779 175.900 0.091 0.000 0.995 110 Y CA -0.718 57.477 58.100 0.160 0.000 1.283 110 Y CB 1.248 39.894 38.460 0.309 0.000 1.092 110 Y HN 0.489 nan 8.280 nan 0.000 0.519 111 T N -3.401 111.234 114.554 0.134 0.000 3.248 111 T HA 0.090 4.440 4.350 0.000 0.000 0.271 111 T C 0.628 175.297 174.700 -0.051 0.000 1.005 111 T CA -0.340 61.793 62.100 0.055 0.000 0.902 111 T CB 0.033 68.920 68.868 0.032 0.000 1.102 111 T HN 0.337 nan 8.240 nan 0.000 0.548 112 D N 1.444 121.748 120.400 -0.161 0.000 2.097 112 D HA -0.024 4.616 4.640 0.000 0.000 0.195 112 D C 0.975 176.953 176.300 -0.538 0.000 0.989 112 D CA 1.628 55.347 54.000 -0.469 0.000 0.827 112 D CB 0.068 40.346 40.800 -0.869 0.000 0.966 112 D HN 0.611 nan 8.370 nan 0.000 0.456 113 Y N -0.054 120.301 120.300 0.091 0.000 2.697 113 Y HA 0.268 4.818 4.550 0.000 0.000 0.268 113 Y C 1.111 177.041 175.900 0.049 0.000 1.092 113 Y CA -0.333 57.804 58.100 0.062 0.000 1.304 113 Y CB 0.031 38.527 38.460 0.059 0.000 1.446 113 Y HN -0.297 nan 8.280 nan 0.000 0.491 114 E N 1.026 121.365 120.200 0.232 0.000 2.239 114 E HA 0.195 4.545 4.350 0.000 0.000 0.261 114 E C -1.196 175.465 176.600 0.101 0.000 1.016 114 E CA -0.468 56.010 56.400 0.129 0.000 0.882 114 E CB 1.120 30.877 29.700 0.095 0.000 1.190 114 E HN 0.114 nan 8.360 nan 0.000 0.415 115 D N 1.155 121.598 120.400 0.072 0.000 2.639 115 D HA 0.182 4.822 4.640 0.000 0.000 0.233 115 D C -0.816 175.533 176.300 0.082 0.000 1.161 115 D CA -0.290 53.753 54.000 0.072 0.000 1.003 115 D CB -0.167 40.664 40.800 0.052 0.000 1.034 115 D HN 0.003 nan 8.370 nan 0.000 0.514 116 L N 1.994 123.287 121.223 0.118 0.000 2.276 116 L HA 0.644 4.984 4.340 0.000 0.000 0.286 116 L C -0.389 176.620 176.870 0.233 0.000 1.061 116 L CA -0.264 54.657 54.840 0.135 0.000 0.807 116 L CB 0.899 43.005 42.059 0.078 0.000 1.177 116 L HN 0.192 nan 8.230 nan 0.000 0.429 117 S N 4.354 120.198 115.700 0.241 0.000 2.537 117 S HA 0.865 5.335 4.470 0.000 0.000 0.271 117 S C -0.967 173.822 174.600 0.315 0.000 1.148 117 S CA -0.693 57.635 58.200 0.214 0.000 0.868 117 S CB 1.034 64.307 63.200 0.122 0.000 1.115 117 S HN 0.889 nan 8.310 nan 0.000 0.461 118 F N -0.889 119.230 119.950 0.281 0.000 2.713 118 F HA 0.794 5.321 4.527 0.000 0.000 0.311 118 F C -1.394 174.615 175.800 0.348 0.000 1.141 118 F CA -1.012 57.147 58.000 0.264 0.000 0.939 118 F CB 0.314 39.466 39.000 0.254 0.000 1.325 118 F HN 0.420 nan 8.300 nan 0.000 0.453 119 D N 0.663 121.375 120.400 0.520 0.000 2.253 119 D HA 0.466 5.106 4.640 0.000 0.000 0.249 119 D C -1.026 175.671 176.300 0.661 0.000 1.049 119 D CA -0.231 54.050 54.000 0.468 0.000 0.929 119 D CB 1.912 42.867 40.800 0.257 0.000 1.176 119 D HN 0.596 nan 8.370 nan 0.000 0.437 120 S N 1.326 117.403 115.700 0.628 0.000 2.774 120 S HA 0.398 4.868 4.470 0.000 0.000 0.297 120 S C -1.570 173.322 174.600 0.486 0.000 1.143 120 S CA -0.583 58.008 58.200 0.652 0.000 1.090 120 S CB -0.210 63.502 63.200 0.854 0.000 1.019 120 S HN 0.260 nan 8.310 nan 0.000 0.482 121 Y N 2.688 123.199 120.300 0.351 0.000 2.487 121 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 121 Y C 0.581 176.640 175.900 0.266 0.000 1.076 121 Y CA -0.966 57.309 58.100 0.292 0.000 1.115 121 Y CB 1.576 40.133 38.460 0.161 0.000 1.235 121 Y HN 0.576 nan 8.280 nan 0.000 0.468 122 M N 3.774 123.639 119.600 0.442 0.000 2.239 122 M HA 0.197 4.677 4.480 0.000 0.000 0.348 122 M C -0.943 175.511 176.300 0.257 0.000 1.239 122 M CA -0.223 55.276 55.300 0.331 0.000 1.114 122 M CB 0.243 33.038 32.600 0.325 0.000 1.641 122 M HN 0.436 nan 8.290 nan 0.000 0.453 123 I N 7.322 128.011 120.570 0.199 0.000 2.436 123 I HA 0.212 4.382 4.170 0.000 0.000 0.289 123 I C -2.004 174.171 176.117 0.097 0.000 1.083 123 I CA -2.045 59.336 61.300 0.135 0.000 1.372 123 I CB 0.045 38.114 38.000 0.116 0.000 1.408 123 I HN 0.494 nan 8.210 nan 0.000 0.516 124 P HA 0.052 nan 4.420 nan 0.000 0.266 124 P C 1.001 178.306 177.300 0.008 0.000 1.195 124 P CA 0.188 63.296 63.100 0.013 0.000 0.768 124 P CB 0.521 32.219 31.700 -0.004 0.000 0.838 125 T N 0.459 115.004 114.554 -0.015 0.000 2.759 125 T HA -0.173 4.177 4.350 0.000 0.000 0.269 125 T C 1.752 176.450 174.700 -0.005 0.000 1.042 125 T CA 2.082 64.179 62.100 -0.005 0.000 1.140 125 T CB -0.640 68.217 68.868 -0.019 0.000 0.864 125 T HN 0.598 nan 8.240 nan 0.000 0.455 126 S N 1.369 117.061 115.700 -0.014 0.000 2.474 126 S HA -0.034 4.436 4.470 0.000 0.000 0.235 126 S C 1.458 176.057 174.600 -0.002 0.000 0.997 126 S CA 0.693 58.887 58.200 -0.010 0.000 0.949 126 S CB -0.256 62.934 63.200 -0.017 0.000 0.766 126 S HN 0.619 nan 8.310 nan 0.000 0.517 127 E N 0.432 120.635 120.200 0.005 0.000 2.501 127 E HA 0.323 4.673 4.350 0.000 0.000 0.201 127 E C -0.478 176.134 176.600 0.021 0.000 1.016 127 E CA -0.331 56.076 56.400 0.012 0.000 0.920 127 E CB 0.295 30.003 29.700 0.013 0.000 1.023 127 E HN 0.506 nan 8.360 nan 0.000 0.474 128 L N 2.278 123.515 121.223 0.023 0.000 2.453 128 L HA 0.079 4.419 4.340 0.000 0.000 0.272 128 L C 0.575 177.459 176.870 0.023 0.000 1.182 128 L CA 0.334 55.192 54.840 0.030 0.000 0.858 128 L CB 0.319 42.395 42.059 0.028 0.000 1.120 128 L HN -0.100 nan 8.230 nan 0.000 0.474 129 K N 3.784 124.200 120.400 0.027 0.000 2.185 129 K HA 0.298 4.618 4.320 0.000 0.000 0.271 129 K C -2.258 174.353 176.600 0.017 0.000 1.013 129 K CA -1.787 54.513 56.287 0.020 0.000 0.943 129 K CB 0.359 32.873 32.500 0.023 0.000 0.998 129 K HN 0.264 nan 8.250 nan 0.000 0.468 130 P HA -0.133 nan 4.420 nan 0.000 0.260 130 P C 0.541 177.846 177.300 0.007 0.000 1.172 130 P CA 1.276 64.381 63.100 0.008 0.000 0.760 130 P CB 0.277 31.980 31.700 0.006 0.000 0.773 131 G N 1.907 110.709 108.800 0.004 0.000 2.195 131 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 131 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 131 G C 0.121 175.022 174.900 0.001 0.000 0.984 131 G CA -0.340 44.760 45.100 0.001 0.000 0.633 131 G HN 0.541 nan 8.290 nan 0.000 0.525 132 E N -0.073 120.133 120.200 0.011 0.000 2.349 132 E HA 0.522 4.872 4.350 0.000 0.000 0.265 132 E C 0.379 176.982 176.600 0.005 0.000 1.064 132 E CA -0.570 55.842 56.400 0.020 0.000 0.886 132 E CB 0.874 30.599 29.700 0.042 0.000 1.036 132 E HN 0.322 nan 8.360 nan 0.000 0.413 133 L N 2.828 124.045 121.223 -0.010 0.000 2.319 133 L HA 0.280 4.620 4.340 0.000 0.000 0.280 133 L C 0.774 177.649 176.870 0.008 0.000 1.099 133 L CA -0.214 54.602 54.840 -0.040 0.000 0.828 133 L CB 0.397 42.365 42.059 -0.152 0.000 1.150 133 L HN 0.322 nan 8.230 nan 0.000 0.442 134 R N 3.676 124.183 120.500 0.013 0.000 2.570 134 R HA 0.145 4.485 4.340 0.000 0.000 0.277 134 R C 0.725 177.068 176.300 0.071 0.000 1.039 134 R CA 0.107 56.232 56.100 0.042 0.000 1.065 134 R CB 0.246 30.566 30.300 0.033 0.000 0.964 134 R HN 0.758 nan 8.270 nan 0.000 0.428 135 L N 2.421 123.716 121.223 0.121 0.000 5.188 135 L HA -0.360 3.980 4.340 0.000 0.000 0.431 135 L C 0.782 177.762 176.870 0.183 0.000 1.017 135 L CA 0.814 55.770 54.840 0.192 0.000 1.195 135 L CB -1.301 40.880 42.059 0.205 0.000 1.860 135 L HN 0.718 nan 8.230 nan 0.000 0.691 136 L N -0.943 120.369 121.223 0.149 0.000 2.537 136 L HA 0.209 4.549 4.340 0.000 0.000 0.224 136 L C 1.244 178.315 176.870 0.336 0.000 1.065 136 L CA 0.056 55.023 54.840 0.211 0.000 0.860 136 L CB 0.164 42.258 42.059 0.059 0.000 1.086 136 L HN 0.130 nan 8.230 nan 0.000 0.482 137 E N 1.564 121.923 120.200 0.264 0.000 2.366 137 E HA 0.318 4.668 4.350 0.000 0.000 0.266 137 E C -0.373 176.368 176.600 0.234 0.000 1.051 137 E CA -0.055 56.507 56.400 0.269 0.000 0.884 137 E CB 2.177 31.992 29.700 0.192 0.000 1.006 137 E HN -0.060 nan 8.360 nan 0.000 0.417 138 V N -1.208 118.834 119.914 0.213 0.000 2.960 138 V HA 0.263 4.383 4.120 0.000 0.000 0.315 138 V C 0.754 176.970 176.094 0.204 0.000 1.087 138 V CA -0.818 61.626 62.300 0.241 0.000 0.982 138 V CB 1.839 33.829 31.823 0.280 0.000 1.039 138 V HN 0.568 nan 8.190 nan 0.000 0.437 139 D N 1.685 122.224 120.400 0.231 0.000 2.097 139 D HA -0.102 4.538 4.640 0.000 0.000 0.197 139 D C 0.293 176.690 176.300 0.162 0.000 0.984 139 D CA 1.272 55.378 54.000 0.178 0.000 0.826 139 D CB -0.456 40.448 40.800 0.173 0.000 0.973 139 D HN 0.575 nan 8.370 nan 0.000 0.460 140 N N 0.773 119.610 118.700 0.229 0.000 2.479 140 N HA 0.266 5.006 4.740 0.000 0.000 0.261 140 N C -0.463 175.188 175.510 0.235 0.000 0.979 140 N CA -0.441 52.716 53.050 0.178 0.000 0.930 140 N CB 1.802 40.406 38.487 0.194 0.000 1.172 140 N HN 0.127 nan 8.380 nan 0.000 0.499 141 R N 0.158 120.716 120.500 0.096 0.000 2.577 141 R HA 0.393 4.733 4.340 0.000 0.000 0.269 141 R C -0.000 176.320 176.300 0.033 0.000 1.084 141 R CA -0.642 55.475 56.100 0.028 0.000 1.163 141 R CB 0.876 31.122 30.300 -0.090 0.000 1.100 141 R HN 0.159 nan 8.270 nan 0.000 0.547 142 V N 3.155 123.028 119.914 -0.068 0.000 2.299 142 V HA 0.077 4.197 4.120 0.000 0.000 0.255 142 V C 0.141 176.171 176.094 -0.106 0.000 1.100 142 V CA -0.409 61.860 62.300 -0.052 0.000 0.938 142 V CB 0.585 32.248 31.823 -0.268 0.000 1.139 142 V HN 0.424 nan 8.190 nan 0.000 0.490 143 V N 7.118 126.808 119.914 -0.374 0.000 2.572 143 V HA 0.362 4.482 4.120 0.000 0.000 0.291 143 V C 0.133 176.181 176.094 -0.078 0.000 1.039 143 V CA 0.155 62.114 62.300 -0.569 0.000 1.055 143 V CB 0.911 31.777 31.823 -1.595 0.000 0.969 143 V HN 0.622 nan 8.190 nan 0.000 0.482 144 L N 6.345 127.528 121.223 -0.066 0.000 2.465 144 L HA 0.553 4.893 4.340 0.000 0.000 0.257 144 L C -2.697 174.037 176.870 -0.227 0.000 0.988 144 L CA -1.861 52.866 54.840 -0.188 0.000 0.827 144 L CB 3.292 45.285 42.059 -0.110 0.000 1.397 144 L HN 0.377 nan 8.230 nan 0.000 0.410 145 P HA 0.181 nan 4.420 nan 0.000 0.286 145 P C -0.892 176.346 177.300 -0.103 0.000 1.269 145 P CA -0.509 62.478 63.100 -0.188 0.000 0.787 145 P CB 1.070 32.626 31.700 -0.240 0.000 0.920 146 M N 0.681 120.263 119.600 -0.031 0.000 2.198 146 M HA 0.236 4.716 4.480 0.000 0.000 0.315 146 M C 0.285 176.574 176.300 -0.017 0.000 1.134 146 M CA 0.311 55.599 55.300 -0.019 0.000 1.171 146 M CB -0.075 32.531 32.600 0.010 0.000 1.413 146 M HN 0.386 nan 8.290 nan 0.000 0.467 147 E N -0.504 119.682 120.200 -0.022 0.000 2.722 147 E HA -0.191 4.159 4.350 0.000 0.000 0.265 147 E C -1.114 175.475 176.600 -0.018 0.000 1.081 147 E CA 0.856 57.246 56.400 -0.017 0.000 0.781 147 E CB -1.451 28.250 29.700 0.000 0.000 1.372 147 E HN 0.699 nan 8.360 nan 0.000 0.423 148 M N -0.160 119.420 119.600 -0.033 0.000 2.457 148 M HA 0.239 4.719 4.480 0.000 0.000 0.300 148 M C -0.125 176.149 176.300 -0.044 0.000 1.141 148 M CA -0.618 54.663 55.300 -0.033 0.000 0.901 148 M CB 2.191 34.768 32.600 -0.038 0.000 1.687 148 M HN -0.225 nan 8.290 nan 0.000 0.449 149 T N 3.937 118.471 114.554 -0.032 0.000 2.738 149 T HA 0.472 4.822 4.350 0.000 0.000 0.293 149 T C -0.173 174.502 174.700 -0.043 0.000 0.913 149 T CA 0.135 62.214 62.100 -0.035 0.000 1.103 149 T CB -0.446 68.407 68.868 -0.024 0.000 0.880 149 T HN 0.350 nan 8.240 nan 0.000 0.526 150 I N 2.880 123.416 120.570 -0.057 0.000 2.493 150 I HA 0.466 4.636 4.170 0.000 0.000 0.298 150 I C 0.436 176.509 176.117 -0.073 0.000 0.998 150 I CA -1.006 60.252 61.300 -0.070 0.000 1.137 150 I CB 1.886 39.830 38.000 -0.093 0.000 1.310 150 I HN 0.345 nan 8.210 nan 0.000 0.445 151 R N 6.445 126.895 120.500 -0.083 0.000 2.229 151 R HA 0.508 4.848 4.340 0.000 0.000 0.328 151 R C -1.226 174.988 176.300 -0.144 0.000 1.009 151 R CA -0.596 55.447 56.100 -0.095 0.000 0.864 151 R CB 0.844 31.095 30.300 -0.081 0.000 1.085 151 R HN 0.513 nan 8.270 nan 0.000 0.453 152 M N 6.157 125.655 119.600 -0.170 0.000 2.205 152 M HA 0.352 4.832 4.480 0.000 0.000 0.344 152 M C -0.854 175.290 176.300 -0.260 0.000 1.085 152 M CA -0.688 54.443 55.300 -0.280 0.000 1.001 152 M CB 1.529 33.903 32.600 -0.377 0.000 1.626 152 M HN 0.550 nan 8.290 nan 0.000 0.442 153 L N 3.826 124.881 121.223 -0.280 0.000 2.322 153 L HA 0.716 5.056 4.340 0.000 0.000 0.281 153 L C -0.642 176.059 176.870 -0.280 0.000 1.014 153 L CA -0.908 53.800 54.840 -0.221 0.000 0.815 153 L CB 1.868 43.825 42.059 -0.168 0.000 1.247 153 L HN 0.326 nan 8.230 nan 0.000 0.421 154 V N 1.877 121.661 119.914 -0.218 0.000 2.540 154 V HA 0.697 4.817 4.120 0.000 0.000 0.302 154 V C -0.202 175.833 176.094 -0.099 0.000 1.035 154 V CA -0.303 61.877 62.300 -0.200 0.000 0.873 154 V CB 1.775 33.507 31.823 -0.152 0.000 0.992 154 V HN 0.860 nan 8.190 nan 0.000 0.428 155 S N 2.361 118.009 115.700 -0.085 0.000 2.790 155 S HA 0.843 5.313 4.470 0.000 0.000 0.292 155 S C -1.095 173.459 174.600 -0.077 0.000 1.197 155 S CA -0.063 58.096 58.200 -0.068 0.000 0.851 155 S CB 2.116 65.261 63.200 -0.093 0.000 1.217 155 S HN 1.049 nan 8.310 nan 0.000 0.526 156 S N -0.366 115.267 115.700 -0.111 0.000 2.564 156 S HA 0.524 4.994 4.470 0.000 0.000 0.274 156 S C -0.773 173.694 174.600 -0.220 0.000 1.124 156 S CA -0.423 57.668 58.200 -0.182 0.000 0.869 156 S CB 1.769 64.943 63.200 -0.043 0.000 1.105 156 S HN 0.701 nan 8.310 nan 0.000 0.472 157 E N 1.093 121.083 120.200 -0.350 0.000 2.481 157 E HA 0.144 4.494 4.350 0.000 0.000 0.198 157 E C -0.408 176.104 176.600 -0.147 0.000 1.027 157 E CA 0.285 56.551 56.400 -0.224 0.000 0.900 157 E CB 0.417 30.001 29.700 -0.192 0.000 0.993 157 E HN 0.766 nan 8.360 nan 0.000 0.482 158 D N -1.258 119.052 120.400 -0.151 0.000 2.816 158 D HA 0.007 4.647 4.640 0.000 0.000 0.139 158 D C 0.623 176.849 176.300 -0.124 0.000 1.328 158 D CA -0.186 53.744 54.000 -0.116 0.000 1.565 158 D CB -0.100 40.625 40.800 -0.125 0.000 1.687 158 D HN -0.067 nan 8.370 nan 0.000 0.184 159 V N -0.502 119.310 119.914 -0.169 0.000 3.513 159 V HA 0.547 4.667 4.120 0.000 0.000 0.297 159 V C 0.360 176.259 176.094 -0.326 0.000 1.058 159 V CA -1.181 60.980 62.300 -0.232 0.000 1.003 159 V CB 0.291 31.959 31.823 -0.259 0.000 1.236 159 V HN 0.342 nan 8.190 nan 0.000 0.436 160 L N 1.931 122.970 121.223 -0.306 0.000 2.439 160 L HA 0.475 4.815 4.340 0.000 0.000 0.269 160 L C 0.356 176.933 176.870 -0.489 0.000 1.179 160 L CA 0.107 54.794 54.840 -0.255 0.000 0.828 160 L CB -0.034 41.938 42.059 -0.145 0.000 1.106 160 L HN 0.759 nan 8.230 nan 0.000 0.467 161 H N 0.480 119.536 119.070 -0.022 0.000 2.943 161 H HA 0.476 5.032 4.556 0.000 0.000 0.323 161 H C -1.191 174.264 175.328 0.213 0.000 1.296 161 H CA -0.741 55.329 56.048 0.038 0.000 1.155 161 H CB 2.242 31.887 29.762 -0.194 0.000 1.882 161 H HN 0.448 nan 8.280 nan 0.000 0.553 162 S N 0.268 116.291 115.700 0.539 0.000 2.668 162 S HA 0.181 4.651 4.470 0.000 0.000 0.277 162 S C -1.839 173.096 174.600 0.558 0.000 1.170 162 S CA -0.651 57.820 58.200 0.453 0.000 0.994 162 S CB 0.600 63.955 63.200 0.259 0.000 1.051 162 S HN 0.483 nan 8.310 nan 0.000 0.484 163 W N 5.664 127.068 121.300 0.174 0.000 2.387 163 W HA 0.644 5.304 4.660 0.000 0.000 0.310 163 W C -0.166 176.282 176.519 -0.118 0.000 1.181 163 W CA -0.001 57.204 57.345 -0.233 0.000 1.333 163 W CB 0.502 29.681 29.460 -0.469 0.000 1.286 163 W HN 0.802 nan 8.180 nan 0.000 0.455 164 A N 4.411 126.986 122.820 -0.408 0.000 2.386 164 A HA 0.814 5.134 4.320 0.000 0.000 0.311 164 A C -1.741 175.538 177.584 -0.507 0.000 1.068 164 A CA -0.735 51.108 52.037 -0.323 0.000 0.743 164 A CB 1.838 20.776 19.000 -0.103 0.000 1.258 164 A HN 0.366 nan 8.150 nan 0.000 0.429 165 V N 4.037 123.732 119.914 -0.366 0.000 2.538 165 V HA 0.227 4.347 4.120 0.000 0.000 0.265 165 V C -2.051 173.961 176.094 -0.137 0.000 0.977 165 V CA -0.804 61.321 62.300 -0.291 0.000 0.852 165 V CB 1.310 32.916 31.823 -0.362 0.000 1.058 165 V HN 0.754 nan 8.190 nan 0.000 0.462 166 P HA -0.182 nan 4.420 nan 0.000 0.216 166 P C 1.758 179.040 177.300 -0.031 0.000 1.157 166 P CA 1.965 65.051 63.100 -0.023 0.000 0.880 166 P CB 0.202 31.917 31.700 0.024 0.000 0.791 167 S N -0.899 114.800 115.700 -0.002 0.000 2.419 167 S HA -0.114 4.356 4.470 0.000 0.000 0.235 167 S C 1.684 176.215 174.600 -0.114 0.000 1.019 167 S CA 1.092 59.286 58.200 -0.011 0.000 0.982 167 S CB -1.031 62.227 63.200 0.096 0.000 0.789 167 S HN 0.159 nan 8.310 nan 0.000 0.490 168 L N 0.535 121.676 121.223 -0.136 0.000 2.640 168 L HA 0.316 4.656 4.340 0.000 0.000 0.230 168 L C 1.464 178.261 176.870 -0.121 0.000 1.123 168 L CA 0.218 54.965 54.840 -0.156 0.000 0.900 168 L CB -0.205 41.758 42.059 -0.160 0.000 1.146 168 L HN 0.496 nan 8.230 nan 0.000 0.484 169 G N 1.276 110.005 108.800 -0.119 0.000 2.198 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 169 G C -0.129 174.727 174.900 -0.073 0.000 1.042 169 G CA -0.040 44.989 45.100 -0.117 0.000 0.791 169 G HN 0.230 nan 8.290 nan 0.000 0.502 170 L N -0.878 120.309 121.223 -0.061 0.000 2.334 170 L HA 0.867 5.207 4.340 0.000 0.000 0.276 170 L C 0.258 177.121 176.870 -0.012 0.000 1.014 170 L CA -1.000 53.831 54.840 -0.016 0.000 0.815 170 L CB 2.377 44.453 42.059 0.029 0.000 1.268 170 L HN 0.156 nan 8.230 nan 0.000 0.428 171 K N 1.554 121.978 120.400 0.040 0.000 2.636 171 K HA 0.345 4.665 4.320 0.000 0.000 0.286 171 K C -1.734 174.922 176.600 0.092 0.000 1.100 171 K CA -0.217 56.106 56.287 0.061 0.000 0.991 171 K CB 1.636 34.160 32.500 0.039 0.000 1.323 171 K HN 0.639 nan 8.250 nan 0.000 0.478 172 T N 2.816 117.461 114.554 0.151 0.000 2.840 172 T HA 0.233 4.583 4.350 0.000 0.000 0.287 172 T C -1.085 173.710 174.700 0.157 0.000 0.991 172 T CA -0.700 61.474 62.100 0.124 0.000 0.964 172 T CB 1.203 70.133 68.868 0.104 0.000 0.954 172 T HN 0.411 nan 8.240 nan 0.000 0.438 173 D N 2.534 123.003 120.400 0.115 0.000 2.414 173 D HA 0.398 5.038 4.640 0.000 0.000 0.242 173 D C 0.032 176.411 176.300 0.131 0.000 1.129 173 D CA -0.025 54.054 54.000 0.131 0.000 0.885 173 D CB 0.740 41.585 40.800 0.075 0.000 1.198 173 D HN 0.635 nan 8.370 nan 0.000 0.437 174 A N 3.038 125.969 122.820 0.185 0.000 2.341 174 A HA 0.488 4.808 4.320 0.000 0.000 0.326 174 A C -0.132 177.492 177.584 0.068 0.000 1.402 174 A CA -0.567 51.565 52.037 0.159 0.000 0.957 174 A CB -0.225 18.965 19.000 0.317 0.000 1.151 174 A HN 0.495 nan 8.150 nan 0.000 0.533 175 I N 4.754 125.334 120.570 0.017 0.000 2.378 175 I HA 0.334 4.504 4.170 0.000 0.000 0.291 175 I C -2.113 173.981 176.117 -0.038 0.000 0.992 175 I CA -2.433 58.857 61.300 -0.017 0.000 1.154 175 I CB 2.425 40.415 38.000 -0.017 0.000 1.315 175 I HN 0.428 nan 8.210 nan 0.000 0.448 176 P HA 0.066 nan 4.420 nan 0.000 0.267 176 P C 0.725 177.994 177.300 -0.051 0.000 1.205 176 P CA 0.520 63.582 63.100 -0.063 0.000 0.765 176 P CB 0.972 32.629 31.700 -0.071 0.000 0.828 177 G N 1.981 110.750 108.800 -0.051 0.000 2.157 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 177 G C 0.181 175.058 174.900 -0.039 0.000 0.979 177 G CA -0.004 45.071 45.100 -0.042 0.000 0.650 177 G HN 0.800 nan 8.290 nan 0.000 0.529 178 R N -0.732 119.743 120.500 -0.042 0.000 2.673 178 R HA 0.690 5.030 4.340 0.000 0.000 0.281 178 R C -1.610 174.662 176.300 -0.046 0.000 0.991 178 R CA -1.057 55.020 56.100 -0.038 0.000 0.896 178 R CB 1.163 31.445 30.300 -0.031 0.000 1.201 178 R HN 0.276 nan 8.270 nan 0.000 0.457 179 L N 4.157 125.351 121.223 -0.048 0.000 2.337 179 L HA 0.439 4.779 4.340 0.000 0.000 0.269 179 L C -1.289 175.546 176.870 -0.058 0.000 1.018 179 L CA -0.440 54.364 54.840 -0.060 0.000 0.876 179 L CB 0.998 43.020 42.059 -0.062 0.000 1.236 179 L HN 0.542 nan 8.230 nan 0.000 0.436 180 N N 3.310 121.975 118.700 -0.057 0.000 2.499 180 N HA 0.262 5.002 4.740 0.000 0.000 0.281 180 N C -0.785 174.682 175.510 -0.071 0.000 1.098 180 N CA -0.150 52.870 53.050 -0.050 0.000 0.979 180 N CB 1.500 39.971 38.487 -0.028 0.000 1.121 180 N HN 0.601 nan 8.380 nan 0.000 0.466 181 Q N 0.754 120.516 119.800 -0.062 0.000 2.309 181 Q HA 0.536 4.876 4.340 0.000 0.000 0.264 181 Q C -1.068 174.896 176.000 -0.059 0.000 1.008 181 Q CA -0.479 55.280 55.803 -0.073 0.000 0.853 181 Q CB 1.370 30.069 28.738 -0.065 0.000 1.314 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 T N 1.015 115.529 114.554 -0.068 0.000 2.868 182 T HA 0.557 4.907 4.350 0.000 0.000 0.306 182 T C -1.324 173.346 174.700 -0.050 0.000 1.224 182 T CA -0.327 61.748 62.100 -0.042 0.000 1.012 182 T CB 1.728 70.594 68.868 -0.004 0.000 1.221 182 T HN 0.749 nan 8.240 nan 0.000 0.499 183 T N 1.491 116.024 114.554 -0.036 0.000 2.856 183 T HA 0.760 5.110 4.350 0.000 0.000 0.283 183 T C -0.738 173.946 174.700 -0.027 0.000 1.008 183 T CA -0.821 61.255 62.100 -0.040 0.000 0.997 183 T CB 1.294 70.138 68.868 -0.040 0.000 0.992 183 T HN 0.642 nan 8.240 nan 0.000 0.454 184 L N 3.306 124.510 121.223 -0.031 0.000 2.362 184 L HA 0.833 5.173 4.340 0.000 0.000 0.271 184 L C -1.276 175.564 176.870 -0.050 0.000 1.002 184 L CA -1.075 53.750 54.840 -0.026 0.000 0.818 184 L CB 1.984 44.047 42.059 0.007 0.000 1.298 184 L HN 0.773 nan 8.230 nan 0.000 0.420 185 M N 4.613 124.173 119.600 -0.066 0.000 2.356 185 M HA 0.167 4.647 4.480 0.000 0.000 0.215 185 M C -1.514 174.728 176.300 -0.097 0.000 0.978 185 M CA -0.035 55.223 55.300 -0.071 0.000 0.972 185 M CB 1.424 33.992 32.600 -0.055 0.000 2.529 185 M HN 0.623 nan 8.290 nan 0.000 0.447 186 S N 1.470 117.103 115.700 -0.112 0.000 2.489 186 S HA 0.429 4.899 4.470 0.000 0.000 0.277 186 S C 0.915 175.458 174.600 -0.095 0.000 1.230 186 S CA -0.110 57.997 58.200 -0.155 0.000 1.053 186 S CB 0.893 63.978 63.200 -0.192 0.000 0.955 186 S HN 0.687 nan 8.310 nan 0.000 0.488 187 S N 4.318 119.961 115.700 -0.094 0.000 2.522 187 S HA 0.186 4.656 4.470 0.000 0.000 0.227 187 S C 0.553 175.142 174.600 -0.018 0.000 0.986 187 S CA 0.427 58.600 58.200 -0.046 0.000 0.929 187 S CB -0.014 63.163 63.200 -0.039 0.000 0.769 187 S HN 0.675 nan 8.310 nan 0.000 0.529 188 R N 0.504 120.996 120.500 -0.014 0.000 2.799 188 R HA 0.424 4.764 4.340 0.000 0.000 0.270 188 R C -3.097 173.270 176.300 0.112 0.000 1.010 188 R CA -2.083 54.048 56.100 0.052 0.000 0.916 188 R CB 1.182 31.539 30.300 0.095 0.000 1.228 188 R HN 0.001 nan 8.270 nan 0.000 0.469 189 P HA 0.431 nan 4.420 nan 0.000 0.278 189 P C -0.198 177.181 177.300 0.131 0.000 1.266 189 P CA -0.040 63.115 63.100 0.093 0.000 0.807 189 P CB 1.399 33.108 31.700 0.016 0.000 1.094 190 G N -0.704 108.111 108.800 0.025 0.000 2.325 190 G HA2 0.155 4.115 3.960 0.000 0.000 0.285 190 G HA3 0.155 4.115 3.960 0.000 0.000 0.285 190 G C -2.049 172.607 174.900 -0.406 0.000 1.303 190 G CA -0.834 44.149 45.100 -0.195 0.000 0.970 190 G HN 0.486 nan 8.290 nan 0.000 0.490 191 L N 0.104 120.929 121.223 -0.662 0.000 2.341 191 L HA 0.686 5.026 4.340 0.000 0.000 0.278 191 L C -1.126 175.193 176.870 -0.919 0.000 1.005 191 L CA -0.805 53.686 54.840 -0.582 0.000 0.818 191 L CB 1.836 43.738 42.059 -0.263 0.000 1.259 191 L HN 0.580 nan 8.230 nan 0.000 0.418 192 Y N 1.760 121.941 120.300 -0.197 0.000 2.361 192 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 192 Y C -0.669 175.081 175.900 -0.249 0.000 0.965 192 Y CA -0.697 57.348 58.100 -0.091 0.000 1.091 192 Y CB 1.569 39.980 38.460 -0.081 0.000 1.182 192 Y HN 0.323 nan 8.280 nan 0.000 0.450 193 Y N 1.059 121.378 120.300 0.031 0.000 2.419 193 Y HA 0.824 5.374 4.550 0.000 0.000 0.328 193 Y C 0.708 176.563 175.900 -0.075 0.000 1.162 193 Y CA -0.898 57.186 58.100 -0.028 0.000 1.174 193 Y CB 2.174 40.625 38.460 -0.015 0.000 1.228 193 Y HN 0.718 nan 8.280 nan 0.000 0.473 194 G N 0.699 109.508 108.800 0.015 0.000 2.649 194 G HA2 0.644 4.604 3.960 0.000 0.000 0.290 194 G HA3 0.644 4.604 3.960 0.000 0.000 0.290 194 G C -2.040 172.837 174.900 -0.038 0.000 1.426 194 G CA -0.960 44.084 45.100 -0.095 0.000 0.794 194 G HN 0.479 nan 8.290 nan 0.000 0.483 195 Q N -1.059 118.723 119.800 -0.030 0.000 2.416 195 Q HA 0.406 4.746 4.340 0.000 0.000 0.281 195 Q C -0.755 175.324 176.000 0.131 0.000 1.067 195 Q CA -0.788 55.053 55.803 0.062 0.000 0.809 195 Q CB 2.945 31.695 28.738 0.020 0.000 1.418 195 Q HN 0.743 nan 8.270 nan 0.000 0.411 196 C N 1.371 120.843 119.300 0.288 0.000 2.517 196 C HA 0.078 4.538 4.460 0.000 0.000 0.403 196 C C 0.689 175.856 174.990 0.296 0.000 1.467 196 C CA 0.392 59.676 59.018 0.443 0.000 1.542 196 C CB -0.875 27.134 27.740 0.449 0.000 2.482 196 C HN 0.750 nan 8.230 nan 0.000 0.610 197 S N 3.542 119.440 115.700 0.330 0.000 2.526 197 S HA 0.272 4.742 4.470 0.000 0.000 0.245 197 S C -0.437 174.312 174.600 0.248 0.000 1.103 197 S CA -0.070 58.285 58.200 0.258 0.000 1.095 197 S CB -0.266 63.026 63.200 0.153 0.000 0.826 197 S HN 0.869 nan 8.310 nan 0.000 0.468 198 E N 1.444 121.816 120.200 0.285 0.000 2.307 198 E HA 0.299 4.649 4.350 0.000 0.000 0.280 198 E C -0.718 175.748 176.600 -0.224 0.000 0.900 198 E CA -0.450 55.981 56.400 0.052 0.000 0.790 198 E CB 0.868 30.585 29.700 0.030 0.000 1.261 198 E HN 0.289 nan 8.360 nan 0.000 0.405 199 I N 4.979 125.228 120.570 -0.535 0.000 2.919 199 I HA -0.116 4.054 4.170 0.000 0.000 0.299 199 I C 0.389 176.228 176.117 -0.464 0.000 1.221 199 I CA 0.700 61.447 61.300 -0.922 0.000 1.424 199 I CB 0.115 37.835 38.000 -0.467 0.000 1.358 199 I HN 0.850 nan 8.210 nan 0.000 0.551 200 C N 4.978 124.082 119.300 -0.325 0.000 3.365 200 C HA 0.792 5.252 4.460 0.000 0.000 0.266 200 C C 0.638 175.782 174.990 0.257 0.000 1.631 200 C CA 0.014 58.980 59.018 -0.086 0.000 1.789 200 C CB -1.132 26.518 27.740 -0.151 0.000 3.088 200 C HN 1.242 nan 8.230 nan 0.000 0.547 201 G N 1.348 110.261 108.800 0.189 0.000 2.396 201 G HA2 0.014 3.974 3.960 0.000 0.000 0.254 201 G HA3 0.014 3.974 3.960 0.000 0.000 0.254 201 G C 0.554 175.490 174.900 0.060 0.000 1.248 201 G CA -0.008 45.264 45.100 0.286 0.000 1.033 201 G HN 0.430 nan 8.290 nan 0.000 0.502 202 S N 0.471 116.087 115.700 -0.139 0.000 2.400 202 S HA -0.158 4.312 4.470 0.000 0.000 0.234 202 S C 1.377 175.572 174.600 -0.675 0.000 1.049 202 S CA 1.975 59.877 58.200 -0.496 0.000 1.039 202 S CB -0.213 62.635 63.200 -0.586 0.000 0.856 202 S HN 0.614 nan 8.310 nan 0.000 0.465 203 N N -0.106 117.788 118.700 -1.343 0.000 2.480 203 N HA 0.149 4.889 4.740 0.000 0.000 0.281 203 N C 0.523 175.876 175.510 -0.261 0.000 1.381 203 N CA -0.044 52.625 53.050 -0.635 0.000 0.903 203 N CB 0.436 38.660 38.487 -0.439 0.000 1.274 203 N HN 0.456 nan 8.380 nan 0.000 0.505 204 H N 0.748 119.668 119.070 -0.249 0.000 2.387 204 H HA 0.021 4.577 4.556 0.000 0.000 0.299 204 H C 1.186 176.421 175.328 -0.154 0.000 1.099 204 H CA 1.963 57.992 56.048 -0.031 0.000 1.315 204 H CB 0.265 30.014 29.762 -0.022 0.000 1.380 204 H HN -0.012 nan 8.280 nan 0.000 0.513 205 S N -0.727 114.588 115.700 -0.642 0.000 2.522 205 S HA 0.030 4.500 4.470 0.000 0.000 0.227 205 S C 0.116 174.200 174.600 -0.859 0.000 0.986 205 S CA 0.450 58.082 58.200 -0.947 0.000 0.929 205 S CB -0.019 62.383 63.200 -1.329 0.000 0.769 205 S HN 0.444 nan 8.310 nan 0.000 0.529 206 F N 1.818 121.767 119.950 -0.003 0.000 2.831 206 F HA 0.439 4.966 4.527 0.000 0.000 0.355 206 F C 0.214 176.110 175.800 0.160 0.000 1.341 206 F CA -0.651 57.391 58.000 0.070 0.000 1.201 206 F CB -0.068 38.962 39.000 0.049 0.000 1.058 206 F HN 0.064 nan 8.300 nan 0.000 0.514 207 M N 0.596 120.360 119.600 0.274 0.000 2.850 207 M HA 0.457 4.937 4.480 0.000 0.000 0.288 207 M C -3.299 173.261 176.300 0.433 0.000 1.450 207 M CA -1.593 53.894 55.300 0.311 0.000 0.555 207 M CB 0.907 33.602 32.600 0.158 0.000 1.507 207 M HN -0.234 nan 8.290 nan 0.000 0.415 208 P HA 0.434 nan 4.420 nan 0.000 0.274 208 P C -0.766 176.735 177.300 0.334 0.000 1.256 208 P CA -0.047 63.248 63.100 0.326 0.000 0.795 208 P CB 1.505 33.364 31.700 0.266 0.000 1.038 209 I N -0.074 120.558 120.570 0.104 0.000 2.436 209 I HA 0.317 4.487 4.170 0.000 0.000 0.289 209 I C -0.536 175.508 176.117 -0.121 0.000 1.010 209 I CA -0.949 60.310 61.300 -0.068 0.000 1.098 209 I CB 2.229 39.919 38.000 -0.516 0.000 1.266 209 I HN -0.025 nan 8.210 nan 0.000 0.434 210 V N 7.019 126.860 119.914 -0.123 0.000 2.483 210 V HA 0.441 4.561 4.120 0.000 0.000 0.297 210 V C -0.216 175.731 176.094 -0.246 0.000 1.027 210 V CA -0.549 61.548 62.300 -0.337 0.000 0.855 210 V CB 1.842 33.442 31.823 -0.372 0.000 0.995 210 V HN 0.468 nan 8.190 nan 0.000 0.424 211 L N 3.932 125.011 121.223 -0.239 0.000 2.295 211 L HA 0.622 4.962 4.340 0.000 0.000 0.285 211 L C 0.121 176.915 176.870 -0.127 0.000 1.035 211 L CA -0.317 54.457 54.840 -0.109 0.000 0.806 211 L CB 1.731 43.797 42.059 0.012 0.000 1.214 211 L HN 0.694 nan 8.230 nan 0.000 0.426 212 E N 4.076 124.196 120.200 -0.133 0.000 2.102 212 E HA 0.305 4.655 4.350 0.000 0.000 0.263 212 E C -1.319 175.223 176.600 -0.096 0.000 0.894 212 E CA -0.694 55.615 56.400 -0.152 0.000 0.746 212 E CB 1.023 30.589 29.700 -0.223 0.000 1.129 212 E HN 0.400 nan 8.360 nan 0.000 0.416 213 L N 6.055 127.272 121.223 -0.010 0.000 2.257 213 L HA 0.391 4.731 4.340 0.000 0.000 0.290 213 L C 0.076 176.940 176.870 -0.011 0.000 1.044 213 L CA -0.459 54.394 54.840 0.020 0.000 0.810 213 L CB 0.588 42.721 42.059 0.123 0.000 1.193 213 L HN 0.467 nan 8.230 nan 0.000 0.425 214 V N 2.743 122.649 119.914 -0.014 0.000 3.141 214 V HA 0.733 4.853 4.120 0.000 0.000 0.312 214 V C -2.705 173.427 176.094 0.063 0.000 1.157 214 V CA -2.595 59.696 62.300 -0.015 0.000 1.041 214 V CB 2.015 33.816 31.823 -0.037 0.000 1.071 214 V HN 0.447 nan 8.190 nan 0.000 0.441 215 P HA 0.199 nan 4.420 nan 0.000 0.269 215 P C 0.719 178.164 177.300 0.242 0.000 1.215 215 P CA -0.191 63.009 63.100 0.166 0.000 0.780 215 P CB 0.589 32.426 31.700 0.229 0.000 0.898 216 L N 3.108 124.447 121.223 0.193 0.000 2.021 216 L HA -0.250 4.090 4.340 0.000 0.000 0.215 216 L C 1.913 178.944 176.870 0.269 0.000 1.074 216 L CA 2.120 57.103 54.840 0.240 0.000 0.760 216 L CB -0.866 41.294 42.059 0.168 0.000 0.889 216 L HN 0.227 nan 8.230 nan 0.000 0.433 217 K N -0.859 119.653 120.400 0.187 0.000 2.074 217 K HA -0.217 4.103 4.320 0.000 0.000 0.209 217 K C 2.170 178.805 176.600 0.059 0.000 1.048 217 K CA 2.147 58.480 56.287 0.077 0.000 0.926 217 K CB -0.747 31.738 32.500 -0.025 0.000 0.713 217 K HN 0.486 nan 8.250 nan 0.000 0.444 218 Y N -0.632 119.736 120.300 0.113 0.000 2.314 218 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 218 Y C 2.157 178.158 175.900 0.168 0.000 1.129 218 Y CA 0.892 59.059 58.100 0.113 0.000 1.201 218 Y CB -0.363 38.150 38.460 0.088 0.000 0.999 218 Y HN 0.020 nan 8.280 nan 0.000 0.541 219 F N 1.429 121.525 119.950 0.244 0.000 2.134 219 F HA -0.195 4.332 4.527 0.000 0.000 0.299 219 F C 1.912 177.871 175.800 0.265 0.000 1.097 219 F CA 1.746 59.882 58.000 0.227 0.000 1.264 219 F CB -0.390 38.711 39.000 0.168 0.000 1.001 219 F HN 0.040 nan 8.300 nan 0.000 0.479 220 E N 0.283 120.479 120.200 -0.006 0.000 2.077 220 E HA -0.209 4.141 4.350 0.000 0.000 0.193 220 E C 2.144 178.660 176.600 -0.141 0.000 0.989 220 E CA 1.482 57.794 56.400 -0.147 0.000 0.800 220 E CB -0.206 29.479 29.700 -0.025 0.000 0.746 220 E HN 0.450 nan 8.360 nan 0.000 0.452 221 K N 0.069 120.437 120.400 -0.054 0.000 2.097 221 K HA -0.168 4.152 4.320 0.000 0.000 0.205 221 K C 1.863 178.439 176.600 -0.041 0.000 1.050 221 K CA 1.190 57.442 56.287 -0.058 0.000 0.938 221 K CB -0.224 32.245 32.500 -0.053 0.000 0.718 221 K HN 0.228 nan 8.250 nan 0.000 0.442 222 W N 2.010 123.216 121.300 -0.157 0.000 2.358 222 W HA -0.193 4.467 4.660 0.000 0.000 0.303 222 W C 2.037 178.395 176.519 -0.268 0.000 1.208 222 W CA 1.655 58.899 57.345 -0.169 0.000 1.274 222 W CB -0.222 29.166 29.460 -0.119 0.000 1.138 222 W HN -0.109 nan 8.180 nan 0.000 0.515 223 S N 0.705 116.188 115.700 -0.362 0.000 2.353 223 S HA -0.241 4.229 4.470 0.000 0.000 0.222 223 S C 2.072 176.400 174.600 -0.454 0.000 1.035 223 S CA 1.838 59.690 58.200 -0.579 0.000 1.025 223 S CB -1.205 61.682 63.200 -0.521 0.000 0.902 223 S HN 0.438 nan 8.310 nan 0.000 0.440 224 A N 1.852 124.492 122.820 -0.299 0.000 1.865 224 A HA -0.159 4.161 4.320 0.000 0.000 0.217 224 A C 2.387 179.827 177.584 -0.240 0.000 1.191 224 A CA 2.365 54.273 52.037 -0.215 0.000 0.623 224 A CB -1.252 17.655 19.000 -0.155 0.000 0.826 224 A HN 0.655 nan 8.150 nan 0.000 0.444 225 S N -1.634 113.906 115.700 -0.266 0.000 2.442 225 S HA -0.111 4.359 4.470 0.000 0.000 0.236 225 S C 1.620 176.014 174.600 -0.344 0.000 1.007 225 S CA 1.774 59.822 58.200 -0.253 0.000 0.965 225 S CB -0.349 62.725 63.200 -0.209 0.000 0.773 225 S HN 0.363 nan 8.310 nan 0.000 0.504 226 M N 0.914 120.193 119.600 -0.536 0.000 2.495 226 M HA 0.461 4.941 4.480 0.000 0.000 0.237 226 M C 0.311 176.413 176.300 -0.330 0.000 1.131 226 M CA -0.096 54.855 55.300 -0.581 0.000 1.032 226 M CB -0.423 31.501 32.600 -1.128 0.000 1.513 226 M HN 0.302 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.077 121.223 -0.244 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 227 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502