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 1v55_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 0.000 177.480 177.584 -0.174 0.000 1.274 2 A CA 0.000 51.896 52.037 -0.235 0.000 0.836 2 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 3 Y N -0.568 119.715 120.300 -0.030 0.000 2.567 3 Y HA 0.838 5.388 4.550 0.000 0.000 0.333 3 Y C -2.667 173.216 175.900 -0.029 0.000 1.106 3 Y CA -3.370 54.710 58.100 -0.033 0.000 1.157 3 Y CB -0.281 38.166 38.460 -0.022 0.000 1.277 3 Y HN 0.419 nan 8.280 nan 0.000 0.490 4 P HA 0.092 nan 4.420 nan 0.000 0.265 4 P C -0.442 176.924 177.300 0.109 0.000 1.193 4 P CA 0.552 63.699 63.100 0.078 0.000 0.765 4 P CB 0.213 31.953 31.700 0.066 0.000 0.823 5 M N -1.171 118.449 119.600 0.033 0.000 2.653 5 M HA -0.264 4.216 4.480 0.000 0.000 0.203 5 M C 0.178 176.501 176.300 0.038 0.000 0.502 5 M CA 0.766 56.086 55.300 0.034 0.000 0.601 5 M CB -1.457 31.177 32.600 0.057 0.000 2.228 5 M HN 0.512 nan 8.290 nan 0.000 0.711 6 Q N 0.772 120.530 119.800 -0.071 0.000 2.332 6 Q HA 0.281 4.621 4.340 0.000 0.000 0.263 6 Q C 0.745 176.683 176.000 -0.103 0.000 0.979 6 Q CA -0.037 55.664 55.803 -0.169 0.000 0.885 6 Q CB 0.771 29.136 28.738 -0.622 0.000 1.218 6 Q HN 0.613 nan 8.270 nan 0.000 0.405 7 L N 2.493 123.694 121.223 -0.036 0.000 2.388 7 L HA 0.338 4.678 4.340 0.000 0.000 0.209 7 L C 1.085 177.902 176.870 -0.088 0.000 1.061 7 L CA 0.425 55.242 54.840 -0.037 0.000 0.834 7 L CB 0.124 42.195 42.059 0.021 0.000 1.029 7 L HN 0.737 nan 8.230 nan 0.000 0.473 8 G N -0.955 107.800 108.800 -0.074 0.000 3.008 8 G HA2 0.408 4.368 3.960 0.000 0.000 0.181 8 G HA3 0.408 4.368 3.960 0.000 0.000 0.181 8 G C -0.854 173.914 174.900 -0.219 0.000 1.309 8 G CA -0.609 44.401 45.100 -0.150 0.000 1.009 8 G HN -0.173 nan 8.290 nan 0.000 0.584 9 F N 0.727 120.640 119.950 -0.062 0.000 2.450 9 F HA 0.249 4.776 4.527 0.000 0.000 0.339 9 F C 1.360 177.140 175.800 -0.033 0.000 1.146 9 F CA -0.097 57.856 58.000 -0.078 0.000 1.267 9 F CB 0.746 39.692 39.000 -0.090 0.000 1.178 9 F HN 0.216 nan 8.300 nan 0.000 0.585 10 Q N 0.980 120.898 119.800 0.196 0.000 2.421 10 Q HA 0.047 4.387 4.340 0.000 0.000 0.255 10 Q C -0.891 175.206 176.000 0.161 0.000 1.013 10 Q CA -0.579 55.310 55.803 0.142 0.000 0.895 10 Q CB 0.376 29.178 28.738 0.107 0.000 1.271 10 Q HN 0.454 nan 8.270 nan 0.000 0.460 11 D N 0.971 121.476 120.400 0.176 0.000 2.488 11 D HA 0.114 4.754 4.640 0.000 0.000 0.238 11 D C -0.518 175.826 176.300 0.073 0.000 1.138 11 D CA 0.308 54.383 54.000 0.126 0.000 0.873 11 D CB 0.495 41.376 40.800 0.134 0.000 1.183 11 D HN 0.551 nan 8.370 nan 0.000 0.458 12 A N 2.456 125.288 122.820 0.020 0.000 2.524 12 A HA 0.212 4.532 4.320 0.000 0.000 0.250 12 A C 1.147 178.709 177.584 -0.037 0.000 1.078 12 A CA 0.068 52.087 52.037 -0.030 0.000 0.761 12 A CB 0.226 19.193 19.000 -0.056 0.000 1.012 12 A HN 0.589 nan 8.150 nan 0.000 0.500 13 T N 1.162 115.656 114.554 -0.101 0.000 3.015 13 T HA 0.143 4.493 4.350 0.000 0.000 0.250 13 T C 0.871 175.458 174.700 -0.189 0.000 1.057 13 T CA 0.939 62.917 62.100 -0.203 0.000 1.066 13 T CB -0.091 68.490 68.868 -0.479 0.000 0.959 13 T HN 0.928 nan 8.240 nan 0.000 0.488 14 S N 0.612 116.228 115.700 -0.140 0.000 2.638 14 S HA 0.520 4.990 4.470 0.000 0.000 0.302 14 S C -2.566 171.994 174.600 -0.066 0.000 1.096 14 S CA -1.507 56.629 58.200 -0.106 0.000 0.953 14 S CB 2.077 65.211 63.200 -0.109 0.000 1.107 14 S HN -0.219 nan 8.310 nan 0.000 0.503 15 P HA 0.032 nan 4.420 nan 0.000 0.218 15 P C 1.299 178.588 177.300 -0.020 0.000 1.149 15 P CA 0.451 63.539 63.100 -0.020 0.000 0.817 15 P CB 0.057 31.748 31.700 -0.014 0.000 0.785 16 I N -1.284 119.263 120.570 -0.038 0.000 2.315 16 I HA -0.155 4.015 4.170 0.000 0.000 0.248 16 I C 2.041 178.120 176.117 -0.063 0.000 1.117 16 I CA 1.571 62.845 61.300 -0.044 0.000 1.404 16 I CB -0.947 37.022 38.000 -0.051 0.000 1.071 16 I HN 0.039 nan 8.210 nan 0.000 0.419 17 M N 0.670 120.219 119.600 -0.084 0.000 2.229 17 M HA -0.194 4.286 4.480 0.000 0.000 0.264 17 M C 2.043 178.266 176.300 -0.129 0.000 1.063 17 M CA 1.644 56.869 55.300 -0.125 0.000 1.114 17 M CB -0.560 31.964 32.600 -0.126 0.000 1.387 17 M HN 0.168 nan 8.290 nan 0.000 0.420 18 E N -0.669 119.484 120.200 -0.078 0.000 2.072 18 E HA -0.244 4.106 4.350 0.000 0.000 0.191 18 E C 1.822 178.400 176.600 -0.036 0.000 0.985 18 E CA 1.263 57.620 56.400 -0.073 0.000 0.801 18 E CB -0.033 29.679 29.700 0.019 0.000 0.750 18 E HN 0.502 nan 8.360 nan 0.000 0.452 19 E N 0.638 120.864 120.200 0.043 0.000 2.085 19 E HA -0.157 4.193 4.350 0.000 0.000 0.194 19 E C 2.011 178.665 176.600 0.089 0.000 0.994 19 E CA 0.982 57.445 56.400 0.105 0.000 0.801 19 E CB -0.174 29.550 29.700 0.041 0.000 0.743 19 E HN 0.289 nan 8.360 nan 0.000 0.453 20 L N -0.256 120.963 121.223 -0.008 0.000 2.141 20 L HA -0.124 4.216 4.340 0.000 0.000 0.209 20 L C 2.352 179.197 176.870 -0.041 0.000 1.094 20 L CA 0.631 55.468 54.840 -0.005 0.000 0.763 20 L CB -0.331 41.629 42.059 -0.165 0.000 0.908 20 L HN 0.217 nan 8.230 nan 0.000 0.437 21 L N -1.133 119.988 121.223 -0.171 0.000 2.027 21 L HA -0.220 4.120 4.340 0.000 0.000 0.206 21 L C 2.771 179.602 176.870 -0.065 0.000 1.074 21 L CA 1.036 55.776 54.840 -0.168 0.000 0.745 21 L CB -0.852 41.047 42.059 -0.268 0.000 0.898 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 H N -1.055 118.079 119.070 0.106 0.000 2.387 22 H HA -0.194 4.362 4.556 0.000 0.000 0.299 22 H C 2.080 177.504 175.328 0.161 0.000 1.090 22 H CA 1.684 57.802 56.048 0.117 0.000 1.332 22 H CB -0.427 29.387 29.762 0.088 0.000 1.386 22 H HN 0.348 nan 8.280 nan 0.000 0.516 23 F N 1.261 121.303 119.950 0.154 0.000 2.146 23 F HA -0.191 4.336 4.527 0.000 0.000 0.298 23 F C 2.890 178.808 175.800 0.196 0.000 1.096 23 F CA 1.399 59.481 58.000 0.137 0.000 1.275 23 F CB -0.210 38.836 39.000 0.077 0.000 1.008 23 F HN 0.176 nan 8.300 nan 0.000 0.480 24 H N -0.115 118.865 119.070 -0.151 0.000 2.389 24 H HA -0.147 4.409 4.556 0.000 0.000 0.299 24 H C 1.417 176.681 175.328 -0.107 0.000 1.081 24 H CA 1.831 57.764 56.048 -0.191 0.000 1.345 24 H CB -0.212 29.611 29.762 0.101 0.000 1.393 24 H HN 0.271 nan 8.280 nan 0.000 0.520 25 D N -0.336 120.042 120.400 -0.037 0.000 2.117 25 D HA -0.157 4.483 4.640 0.000 0.000 0.197 25 D C 2.143 178.397 176.300 -0.077 0.000 0.987 25 D CA 1.437 55.409 54.000 -0.047 0.000 0.829 25 D CB -0.577 40.282 40.800 0.098 0.000 0.961 25 D HN 0.596 nan 8.370 nan 0.000 0.460 26 H N 0.144 119.138 119.070 -0.126 0.000 2.321 26 H HA -0.080 4.476 4.556 0.000 0.000 0.300 26 H C 1.764 176.969 175.328 -0.206 0.000 1.087 26 H CA 2.511 58.492 56.048 -0.110 0.000 1.319 26 H CB -0.200 29.541 29.762 -0.036 0.000 1.379 26 H HN -0.045 nan 8.280 nan 0.000 0.501 27 T N 0.913 115.220 114.554 -0.411 0.000 2.737 27 T HA -0.127 4.223 4.350 0.000 0.000 0.265 27 T C 2.007 176.456 174.700 -0.419 0.000 1.038 27 T CA 1.198 63.017 62.100 -0.467 0.000 1.144 27 T CB -0.466 68.069 68.868 -0.555 0.000 0.866 27 T HN 0.220 nan 8.240 nan 0.000 0.434 28 L N 0.927 121.848 121.223 -0.504 0.000 2.131 28 L HA 0.060 4.400 4.340 0.000 0.000 0.210 28 L C 2.326 179.004 176.870 -0.320 0.000 1.092 28 L CA 1.572 56.098 54.840 -0.524 0.000 0.759 28 L CB -0.594 41.066 42.059 -0.665 0.000 0.903 28 L HN 0.260 nan 8.230 nan 0.000 0.435 29 M N -1.235 118.254 119.600 -0.185 0.000 2.117 29 M HA -0.234 4.246 4.480 0.000 0.000 0.262 29 M C 2.193 178.454 176.300 -0.065 0.000 1.065 29 M CA 1.970 57.248 55.300 -0.037 0.000 1.114 29 M CB -0.154 32.414 32.600 -0.053 0.000 1.361 29 M HN 0.318 nan 8.290 nan 0.000 0.408 30 I N -0.578 119.884 120.570 -0.181 0.000 2.226 30 I HA -0.271 3.899 4.170 0.000 0.000 0.245 30 I C 2.223 178.273 176.117 -0.111 0.000 1.100 30 I CA 0.932 62.142 61.300 -0.149 0.000 1.374 30 I CB -0.402 37.473 38.000 -0.208 0.000 1.057 30 I HN 0.118 nan 8.210 nan 0.000 0.413 31 V N 0.451 120.255 119.914 -0.182 0.000 2.343 31 V HA -0.295 3.825 4.120 0.000 0.000 0.247 31 V C 2.224 178.245 176.094 -0.121 0.000 1.051 31 V CA 2.024 64.206 62.300 -0.197 0.000 1.036 31 V CB -0.622 30.998 31.823 -0.338 0.000 0.654 31 V HN 0.305 nan 8.190 nan 0.000 0.451 32 F N -1.330 118.571 119.950 -0.081 0.000 2.113 32 F HA -0.161 4.366 4.527 0.000 0.000 0.297 32 F C 2.251 178.022 175.800 -0.048 0.000 1.103 32 F CA 0.781 58.745 58.000 -0.060 0.000 1.248 32 F CB -0.192 38.770 39.000 -0.063 0.000 0.999 32 F HN 0.122 nan 8.300 nan 0.000 0.475 33 L N 0.524 121.832 121.223 0.142 0.000 1.989 33 L HA -0.236 4.104 4.340 0.000 0.000 0.211 33 L C 2.201 179.100 176.870 0.049 0.000 1.071 33 L CA 1.777 56.656 54.840 0.065 0.000 0.749 33 L CB -1.075 40.999 42.059 0.025 0.000 0.890 33 L HN 0.118 nan 8.230 nan 0.000 0.431 34 I N -0.894 119.692 120.570 0.027 0.000 2.226 34 I HA -0.314 3.856 4.170 0.000 0.000 0.245 34 I C 2.539 178.672 176.117 0.027 0.000 1.100 34 I CA 1.478 62.788 61.300 0.016 0.000 1.374 34 I CB -0.435 37.559 38.000 -0.009 0.000 1.057 34 I HN 0.353 nan 8.210 nan 0.000 0.413 35 S N 0.289 116.013 115.700 0.039 0.000 2.383 35 S HA -0.161 4.309 4.470 0.000 0.000 0.227 35 S C 2.116 176.758 174.600 0.069 0.000 1.026 35 S CA 1.159 59.388 58.200 0.048 0.000 0.981 35 S CB -0.688 62.547 63.200 0.059 0.000 0.818 35 S HN 0.554 nan 8.310 nan 0.000 0.472 36 S N 1.877 117.630 115.700 0.089 0.000 2.414 36 S HA 0.064 4.534 4.470 0.000 0.000 0.227 36 S C 1.821 176.480 174.600 0.099 0.000 1.022 36 S CA 0.681 58.929 58.200 0.080 0.000 0.958 36 S CB -0.739 62.492 63.200 0.053 0.000 0.797 36 S HN 0.409 nan 8.310 nan 0.000 0.493 37 L N 2.014 123.289 121.223 0.087 0.000 2.017 37 L HA 0.056 4.396 4.340 0.000 0.000 0.208 37 L C 2.461 179.405 176.870 0.122 0.000 1.073 37 L CA 1.561 56.473 54.840 0.119 0.000 0.745 37 L CB -0.859 41.247 42.059 0.079 0.000 0.894 37 L HN 0.218 nan 8.230 nan 0.000 0.432 38 V N -0.364 119.585 119.914 0.059 0.000 2.343 38 V HA -0.269 3.851 4.120 0.000 0.000 0.247 38 V C 2.518 178.624 176.094 0.020 0.000 1.051 38 V CA 1.842 64.152 62.300 0.017 0.000 1.036 38 V CB -0.628 31.188 31.823 -0.013 0.000 0.654 38 V HN 0.548 nan 8.190 nan 0.000 0.451 39 L N -0.758 120.494 121.223 0.048 0.000 2.093 39 L HA -0.155 4.185 4.340 0.000 0.000 0.208 39 L C 2.266 179.173 176.870 0.062 0.000 1.085 39 L CA 2.022 56.888 54.840 0.043 0.000 0.755 39 L CB -0.880 41.212 42.059 0.055 0.000 0.904 39 L HN 0.476 nan 8.230 nan 0.000 0.435 40 Y N 0.193 120.491 120.300 -0.003 0.000 2.114 40 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 40 Y C 2.324 178.224 175.900 0.000 0.000 1.143 40 Y CA 2.060 60.159 58.100 -0.001 0.000 1.135 40 Y CB -0.471 37.989 38.460 0.001 0.000 0.980 40 Y HN 0.201 nan 8.280 nan 0.000 0.499 41 I N -0.097 120.362 120.570 -0.186 0.000 2.264 41 I HA -0.352 3.818 4.170 0.000 0.000 0.248 41 I C 2.442 178.430 176.117 -0.215 0.000 1.111 41 I CA 1.567 62.714 61.300 -0.255 0.000 1.382 41 I CB -0.439 37.521 38.000 -0.067 0.000 1.060 41 I HN 0.293 nan 8.210 nan 0.000 0.418 42 I N 0.576 121.066 120.570 -0.134 0.000 2.163 42 I HA -0.327 3.843 4.170 0.000 0.000 0.243 42 I C 2.789 178.831 176.117 -0.125 0.000 1.085 42 I CA 1.960 63.199 61.300 -0.102 0.000 1.347 42 I CB -0.334 37.630 38.000 -0.061 0.000 1.044 42 I HN 0.351 nan 8.210 nan 0.000 0.408 43 S N 0.923 116.533 115.700 -0.150 0.000 2.402 43 S HA -0.180 4.290 4.470 0.000 0.000 0.229 43 S C 1.967 176.450 174.600 -0.196 0.000 1.021 43 S CA 0.841 58.959 58.200 -0.137 0.000 0.974 43 S CB -0.686 62.467 63.200 -0.078 0.000 0.800 43 S HN 0.380 nan 8.310 nan 0.000 0.484 44 L N 1.014 122.021 121.223 -0.361 0.000 2.056 44 L HA 0.123 4.463 4.340 0.000 0.000 0.207 44 L C 2.401 179.174 176.870 -0.161 0.000 1.078 44 L CA 1.710 56.354 54.840 -0.327 0.000 0.749 44 L CB -0.678 41.071 42.059 -0.517 0.000 0.901 44 L HN 0.218 nan 8.230 nan 0.000 0.433 45 M N -0.937 118.580 119.600 -0.138 0.000 2.229 45 M HA -0.097 4.383 4.480 0.000 0.000 0.264 45 M C 2.015 178.283 176.300 -0.054 0.000 1.063 45 M CA 1.404 56.659 55.300 -0.075 0.000 1.114 45 M CB -0.913 31.648 32.600 -0.064 0.000 1.387 45 M HN 0.289 nan 8.290 nan 0.000 0.420 46 L N -0.153 121.032 121.223 -0.063 0.000 2.592 46 L HA 0.036 4.376 4.340 0.000 0.000 0.227 46 L C 1.018 177.868 176.870 -0.033 0.000 1.127 46 L CA 0.419 55.233 54.840 -0.042 0.000 0.884 46 L CB -0.623 41.411 42.059 -0.041 0.000 1.065 46 L HN 0.319 nan 8.230 nan 0.000 0.457 47 T N -4.193 110.338 114.554 -0.038 0.000 3.308 47 T HA 0.198 4.548 4.350 0.000 0.000 0.270 47 T C 0.176 174.868 174.700 -0.013 0.000 0.992 47 T CA -0.343 61.744 62.100 -0.023 0.000 0.931 47 T CB 0.311 69.165 68.868 -0.022 0.000 1.142 47 T HN 0.008 nan 8.240 nan 0.000 0.525 48 T N 0.163 114.711 114.554 -0.010 0.000 2.933 48 T HA 0.423 4.773 4.350 0.000 0.000 0.305 48 T C 0.269 174.970 174.700 0.002 0.000 1.092 48 T CA -0.725 61.374 62.100 -0.001 0.000 1.008 48 T CB 1.529 70.398 68.868 0.002 0.000 1.102 48 T HN -0.097 nan 8.240 nan 0.000 0.469 49 K N 2.681 123.084 120.400 0.005 0.000 2.400 49 K HA 0.269 4.589 4.320 0.000 0.000 0.194 49 K C 0.762 177.368 176.600 0.010 0.000 1.033 49 K CA 0.139 56.429 56.287 0.006 0.000 1.021 49 K CB -0.151 32.352 32.500 0.005 0.000 0.808 49 K HN 0.581 nan 8.250 nan 0.000 0.505 50 L N 1.837 123.068 121.223 0.012 0.000 2.456 50 L HA 0.033 4.373 4.340 0.000 0.000 0.272 50 L C 0.823 177.710 176.870 0.030 0.000 1.189 50 L CA 0.155 55.006 54.840 0.018 0.000 0.846 50 L CB 0.564 42.633 42.059 0.017 0.000 1.111 50 L HN 0.108 nan 8.230 nan 0.000 0.475 51 T N -1.435 113.142 114.554 0.039 0.000 2.901 51 T HA 0.449 4.799 4.350 0.000 0.000 0.293 51 T C -0.871 173.901 174.700 0.119 0.000 1.084 51 T CA -0.730 61.409 62.100 0.065 0.000 1.008 51 T CB 1.768 70.665 68.868 0.048 0.000 1.170 51 T HN 0.768 nan 8.240 nan 0.000 0.509 52 H N 0.698 119.771 119.070 0.005 0.000 3.139 52 H HA 0.320 4.876 4.556 0.000 0.000 0.322 52 H C 0.252 175.585 175.328 0.007 0.000 1.345 52 H CA -0.413 55.638 56.048 0.006 0.000 1.637 52 H CB 0.932 30.699 29.762 0.008 0.000 1.959 52 H HN 0.897 nan 8.280 nan 0.000 0.586 53 T N 0.409 115.063 114.554 0.167 0.000 3.069 53 T HA 0.093 4.443 4.350 0.000 0.000 0.252 53 T C 1.031 175.752 174.700 0.034 0.000 1.053 53 T CA 0.235 62.365 62.100 0.050 0.000 0.964 53 T CB 0.160 69.054 68.868 0.043 0.000 1.005 53 T HN 0.415 nan 8.240 nan 0.000 0.532 54 S N 1.503 117.275 115.700 0.120 0.000 2.608 54 S HA 0.321 4.791 4.470 0.000 0.000 0.261 54 S C 0.221 174.813 174.600 -0.013 0.000 1.314 54 S CA -0.559 57.691 58.200 0.084 0.000 0.992 54 S CB 0.107 63.405 63.200 0.163 0.000 0.935 54 S HN 0.258 nan 8.310 nan 0.000 0.564 55 T N 2.722 117.279 114.554 0.005 0.000 2.908 55 T HA 0.163 4.513 4.350 0.000 0.000 0.301 55 T C 0.031 174.709 174.700 -0.037 0.000 1.019 55 T CA 0.582 62.669 62.100 -0.021 0.000 1.152 55 T CB -0.429 68.439 68.868 0.000 0.000 0.966 55 T HN 0.510 nan 8.240 nan 0.000 0.540 56 M N 2.873 122.426 119.600 -0.078 0.000 2.336 56 M HA 0.315 4.795 4.480 0.000 0.000 0.342 56 M C -0.040 176.240 176.300 -0.033 0.000 1.128 56 M CA -0.837 54.416 55.300 -0.078 0.000 1.016 56 M CB 1.534 34.050 32.600 -0.141 0.000 1.665 56 M HN 0.494 nan 8.290 nan 0.000 0.445 57 D N 1.331 121.719 120.400 -0.020 0.000 2.350 57 D HA 0.403 5.043 4.640 0.000 0.000 0.249 57 D C 0.320 176.590 176.300 -0.051 0.000 1.119 57 D CA 0.201 54.185 54.000 -0.026 0.000 0.886 57 D CB 1.390 42.177 40.800 -0.020 0.000 1.195 57 D HN 0.683 nan 8.370 nan 0.000 0.437 58 A N 3.163 125.951 122.820 -0.053 0.000 2.035 58 A HA 0.011 4.331 4.320 0.000 0.000 0.208 58 A C 1.292 178.794 177.584 -0.137 0.000 1.206 58 A CA 0.053 52.036 52.037 -0.090 0.000 0.773 58 A CB -0.170 18.813 19.000 -0.029 0.000 0.878 58 A HN 0.534 nan 8.150 nan 0.000 0.469 59 Q N 1.207 120.952 119.800 -0.091 0.000 3.025 59 Q HA 0.147 4.487 4.340 0.000 0.000 0.251 59 Q C 0.000 175.934 176.000 -0.111 0.000 1.348 59 Q CA 1.212 56.960 55.803 -0.091 0.000 0.906 59 Q CB -0.686 28.021 28.738 -0.052 0.000 1.764 59 Q HN 0.750 nan 8.270 nan 0.000 0.535 60 E N -1.453 118.644 120.200 -0.172 0.000 2.321 60 E HA -0.017 4.333 4.350 0.000 0.000 0.256 60 E C 0.741 177.189 176.600 -0.253 0.000 1.101 60 E CA 0.294 56.596 56.400 -0.164 0.000 1.790 60 E CB -0.560 29.065 29.700 -0.124 0.000 3.331 60 E HN 0.083 nan 8.360 nan 0.000 1.027 61 V N 1.776 121.455 119.914 -0.391 0.000 2.719 61 V HA -0.060 4.060 4.120 0.000 0.000 0.252 61 V C 1.498 176.975 176.094 -1.029 0.000 1.065 61 V CA 1.879 63.791 62.300 -0.647 0.000 1.086 61 V CB -0.084 31.266 31.823 -0.789 0.000 0.700 61 V HN 0.282 nan 8.190 nan 0.000 0.467 62 E N -0.422 119.282 120.200 -0.826 0.000 2.268 62 E HA -0.144 4.206 4.350 0.000 0.000 0.195 62 E C 2.074 178.498 176.600 -0.295 0.000 0.995 62 E CA 1.533 57.531 56.400 -0.669 0.000 0.836 62 E CB -0.150 29.408 29.700 -0.237 0.000 0.763 62 E HN 0.607 nan 8.360 nan 0.000 0.491 63 T N 1.657 116.070 114.554 -0.236 0.000 2.732 63 T HA -0.075 4.275 4.350 0.000 0.000 0.261 63 T C 2.101 176.762 174.700 -0.064 0.000 1.040 63 T CA 0.704 62.742 62.100 -0.104 0.000 1.145 63 T CB -0.138 68.674 68.868 -0.092 0.000 0.866 63 T HN 0.101 nan 8.240 nan 0.000 0.427 64 I N 0.621 121.124 120.570 -0.112 0.000 2.099 64 I HA -0.179 3.991 4.170 0.000 0.000 0.239 64 I C 2.063 178.253 176.117 0.121 0.000 1.066 64 I CA 1.471 62.761 61.300 -0.015 0.000 1.324 64 I CB -0.445 37.531 38.000 -0.041 0.000 1.037 64 I HN 0.521 nan 8.210 nan 0.000 0.401 65 W N 0.651 121.958 121.300 0.012 0.000 3.468 65 W HA 0.274 4.934 4.660 0.000 0.000 0.352 65 W C 0.940 177.466 176.519 0.011 0.000 1.212 65 W CA -0.252 57.100 57.345 0.011 0.000 1.770 65 W CB -1.252 28.215 29.460 0.011 0.000 1.005 65 W HN -0.183 nan 8.180 nan 0.000 0.766 66 T N -0.247 114.457 114.554 0.250 0.000 3.250 66 T HA 0.067 4.417 4.350 0.000 0.000 0.265 66 T C 1.690 176.452 174.700 0.103 0.000 0.973 66 T CA 0.262 62.463 62.100 0.167 0.000 1.040 66 T CB 0.084 69.029 68.868 0.128 0.000 1.167 66 T HN -0.084 nan 8.240 nan 0.000 0.471 67 I N 1.821 122.440 120.570 0.080 0.000 2.202 67 I HA 0.017 4.187 4.170 0.000 0.000 0.242 67 I C 2.219 178.375 176.117 0.065 0.000 1.091 67 I CA 1.157 62.492 61.300 0.058 0.000 1.368 67 I CB -1.126 36.897 38.000 0.038 0.000 1.058 67 I HN 0.204 nan 8.210 nan 0.000 0.410 68 L N 0.944 122.215 121.223 0.080 0.000 1.971 68 L HA -0.170 4.170 4.340 0.000 0.000 0.215 68 L C -0.295 176.617 176.870 0.070 0.000 1.072 68 L CA 2.557 57.442 54.840 0.076 0.000 0.758 68 L CB -1.883 40.233 42.059 0.095 0.000 0.889 68 L HN 0.129 nan 8.230 nan 0.000 0.433 69 P HA -0.171 nan 4.420 nan 0.000 0.216 69 P C 1.419 178.752 177.300 0.055 0.000 1.150 69 P CA 1.757 64.893 63.100 0.059 0.000 0.837 69 P CB -0.085 31.652 31.700 0.061 0.000 0.786 70 A N -0.611 122.244 122.820 0.059 0.000 1.877 70 A HA -0.198 4.122 4.320 0.000 0.000 0.216 70 A C 2.196 179.811 177.584 0.052 0.000 1.186 70 A CA 1.543 53.612 52.037 0.052 0.000 0.620 70 A CB -1.622 17.408 19.000 0.050 0.000 0.822 70 A HN 0.111 nan 8.150 nan 0.000 0.443 71 I N -0.394 120.207 120.570 0.052 0.000 2.179 71 I HA -0.254 3.916 4.170 0.000 0.000 0.242 71 I C 2.295 178.448 176.117 0.060 0.000 1.088 71 I CA 1.338 62.669 61.300 0.052 0.000 1.357 71 I CB -0.347 37.682 38.000 0.049 0.000 1.051 71 I HN 0.304 nan 8.210 nan 0.000 0.409 72 I N 0.569 121.172 120.570 0.055 0.000 2.208 72 I HA -0.309 3.861 4.170 0.000 0.000 0.245 72 I C 2.415 178.573 176.117 0.068 0.000 1.097 72 I CA 1.487 62.819 61.300 0.053 0.000 1.363 72 I CB -0.290 37.729 38.000 0.032 0.000 1.051 72 I HN 0.220 nan 8.210 nan 0.000 0.413 73 L N 0.182 121.444 121.223 0.065 0.000 2.093 73 L HA -0.176 4.164 4.340 0.000 0.000 0.208 73 L C 2.454 179.379 176.870 0.092 0.000 1.085 73 L CA 1.304 56.189 54.840 0.075 0.000 0.755 73 L CB -0.419 41.676 42.059 0.060 0.000 0.904 73 L HN 0.215 nan 8.230 nan 0.000 0.435 74 I N -0.757 119.861 120.570 0.080 0.000 2.394 74 I HA -0.252 3.918 4.170 0.000 0.000 0.251 74 I C 2.150 178.328 176.117 0.102 0.000 1.136 74 I CA 0.754 62.100 61.300 0.078 0.000 1.425 74 I CB -0.127 37.909 38.000 0.059 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 L N 0.173 121.471 121.223 0.124 0.000 2.275 75 L HA -0.091 4.249 4.340 0.000 0.000 0.215 75 L C 2.149 179.203 176.870 0.307 0.000 1.119 75 L CA 1.703 56.651 54.840 0.180 0.000 0.790 75 L CB -0.469 41.697 42.059 0.178 0.000 0.919 75 L HN 0.206 nan 8.230 nan 0.000 0.443 76 I N -1.834 118.904 120.570 0.279 0.000 2.556 76 I HA -0.081 4.089 4.170 0.000 0.000 0.251 76 I C 2.472 178.777 176.117 0.312 0.000 1.105 76 I CA 0.774 62.307 61.300 0.388 0.000 1.436 76 I CB -0.430 37.732 38.000 0.269 0.000 1.139 76 I HN 0.115 nan 8.210 nan 0.000 0.438 77 A N 1.237 124.166 122.820 0.181 0.000 1.908 77 A HA -0.188 4.132 4.320 0.000 0.000 0.218 77 A C 2.164 179.780 177.584 0.055 0.000 1.181 77 A CA 1.468 53.568 52.037 0.105 0.000 0.627 77 A CB -0.671 18.378 19.000 0.081 0.000 0.818 77 A HN 0.253 nan 8.150 nan 0.000 0.445 78 L N 0.296 121.555 121.223 0.060 0.000 1.956 78 L HA -0.136 4.205 4.340 0.000 0.000 0.216 78 L C -0.113 176.746 176.870 -0.019 0.000 1.073 78 L CA 2.683 57.537 54.840 0.022 0.000 0.762 78 L CB -1.883 40.191 42.059 0.025 0.000 0.889 78 L HN 0.289 nan 8.230 nan 0.000 0.433 79 P HA -0.120 nan 4.420 nan 0.000 0.220 79 P C 1.895 179.023 177.300 -0.287 0.000 1.148 79 P CA 1.468 64.512 63.100 -0.092 0.000 0.803 79 P CB 0.098 31.778 31.700 -0.034 0.000 0.782 80 S N -0.243 115.216 115.700 -0.403 0.000 2.368 80 S HA -0.069 4.401 4.470 0.000 0.000 0.225 80 S C 1.985 176.389 174.600 -0.326 0.000 1.030 80 S CA 0.866 58.646 58.200 -0.701 0.000 0.999 80 S CB -0.881 62.047 63.200 -0.454 0.000 0.844 80 S HN 0.040 nan 8.310 nan 0.000 0.459 81 L N 0.915 122.064 121.223 -0.124 0.000 2.240 81 L HA 0.091 4.431 4.340 0.000 0.000 0.211 81 L C 2.797 179.731 176.870 0.106 0.000 1.106 81 L CA 0.907 55.764 54.840 0.029 0.000 0.793 81 L CB -0.492 41.642 42.059 0.126 0.000 0.927 81 L HN 0.331 nan 8.230 nan 0.000 0.446 82 R N 1.186 121.690 120.500 0.007 0.000 2.073 82 R HA -0.159 4.181 4.340 0.000 0.000 0.234 82 R C 2.249 178.548 176.300 -0.002 0.000 1.134 82 R CA 1.576 57.686 56.100 0.017 0.000 0.952 82 R CB -0.193 30.089 30.300 -0.030 0.000 0.850 82 R HN 0.288 nan 8.270 nan 0.000 0.433 83 I N 0.837 121.351 120.570 -0.093 0.000 2.252 83 I HA -0.258 3.912 4.170 0.000 0.000 0.245 83 I C 2.364 178.416 176.117 -0.109 0.000 1.102 83 I CA 0.556 61.789 61.300 -0.111 0.000 1.385 83 I CB -0.271 37.611 38.000 -0.196 0.000 1.064 83 I HN 0.243 nan 8.210 nan 0.000 0.414 84 L N 0.437 121.570 121.223 -0.150 0.000 2.012 84 L HA -0.263 4.077 4.340 0.000 0.000 0.210 84 L C 2.383 179.092 176.870 -0.269 0.000 1.073 84 L CA 2.114 56.814 54.840 -0.233 0.000 0.748 84 L CB -0.793 41.075 42.059 -0.317 0.000 0.891 84 L HN 0.144 nan 8.230 nan 0.000 0.431 85 Y N -1.430 118.830 120.300 -0.066 0.000 2.314 85 Y HA -0.204 4.346 4.550 0.000 0.000 0.293 85 Y C 2.584 178.457 175.900 -0.045 0.000 1.129 85 Y CA 1.586 59.656 58.100 -0.050 0.000 1.201 85 Y CB -0.262 38.170 38.460 -0.045 0.000 0.999 85 Y HN 0.259 nan 8.280 nan 0.000 0.541 86 M N -0.328 119.316 119.600 0.073 0.000 2.086 86 M HA -0.280 4.200 4.480 0.000 0.000 0.261 86 M C 1.926 178.223 176.300 -0.005 0.000 1.067 86 M CA 1.879 57.194 55.300 0.026 0.000 1.116 86 M CB -0.132 32.470 32.600 0.002 0.000 1.348 86 M HN 0.295 nan 8.290 nan 0.000 0.407 87 M N -0.492 119.086 119.600 -0.038 0.000 2.159 87 M HA -0.220 4.260 4.480 0.000 0.000 0.263 87 M C 1.487 177.761 176.300 -0.044 0.000 1.063 87 M CA 1.883 57.152 55.300 -0.050 0.000 1.110 87 M CB -0.833 31.721 32.600 -0.076 0.000 1.374 87 M HN 0.308 nan 8.290 nan 0.000 0.411 88 D N 0.541 120.912 120.400 -0.049 0.000 2.269 88 D HA -0.045 4.595 4.640 0.000 0.000 0.208 88 D C -0.014 176.287 176.300 0.001 0.000 0.963 88 D CA 0.329 54.308 54.000 -0.035 0.000 0.864 88 D CB 0.172 40.938 40.800 -0.058 0.000 0.936 88 D HN 0.320 nan 8.370 nan 0.000 0.505 89 E N 0.206 120.416 120.200 0.017 0.000 2.534 89 E HA -0.045 4.305 4.350 0.000 0.000 0.264 89 E C 0.157 176.760 176.600 0.004 0.000 0.981 89 E CA 0.061 56.472 56.400 0.019 0.000 0.948 89 E CB 0.686 30.395 29.700 0.015 0.000 0.934 89 E HN 0.306 nan 8.360 nan 0.000 0.459 90 I N 3.297 123.870 120.570 0.005 0.000 2.668 90 I HA -0.119 4.051 4.170 0.000 0.000 0.285 90 I C 1.234 177.349 176.117 -0.003 0.000 1.168 90 I CA 0.501 61.801 61.300 -0.001 0.000 1.424 90 I CB 0.068 38.069 38.000 0.001 0.000 1.377 90 I HN 0.540 nan 8.210 nan 0.000 0.560 91 N N 4.831 123.526 118.700 -0.008 0.000 2.317 91 N HA 0.034 4.774 4.740 0.000 0.000 0.199 91 N C -0.360 175.146 175.510 -0.007 0.000 1.145 91 N CA -0.147 52.898 53.050 -0.008 0.000 0.882 91 N CB 0.263 38.741 38.487 -0.014 0.000 1.113 91 N HN 0.580 nan 8.380 nan 0.000 0.486 92 N N 2.507 121.203 118.700 -0.008 0.000 2.467 92 N HA -0.071 4.669 4.740 0.000 0.000 0.294 92 N C -2.555 172.953 175.510 -0.004 0.000 1.361 92 N CA 0.434 53.481 53.050 -0.005 0.000 0.665 92 N CB -0.076 38.412 38.487 0.002 0.000 0.939 92 N HN 0.331 nan 8.380 nan 0.000 0.520 93 P HA 0.139 nan 4.420 nan 0.000 0.274 93 P C 0.328 177.631 177.300 0.005 0.000 1.246 93 P CA -0.227 62.866 63.100 -0.012 0.000 0.795 93 P CB 0.616 32.298 31.700 -0.029 0.000 1.006 94 S N -0.563 115.145 115.700 0.014 0.000 2.523 94 S HA 0.302 4.772 4.470 0.000 0.000 0.217 94 S C 0.411 175.047 174.600 0.061 0.000 0.996 94 S CA -0.194 58.035 58.200 0.048 0.000 0.921 94 S CB -0.183 63.055 63.200 0.063 0.000 0.829 94 S HN 0.421 nan 8.310 nan 0.000 0.495 95 L N 0.662 121.898 121.223 0.022 0.000 2.505 95 L HA 0.680 5.020 4.340 0.000 0.000 0.259 95 L C -1.761 175.088 176.870 -0.035 0.000 0.952 95 L CA 0.031 54.884 54.840 0.022 0.000 0.840 95 L CB 2.071 44.165 42.059 0.059 0.000 1.358 95 L HN -0.047 nan 8.230 nan 0.000 0.409 96 T N 3.438 117.958 114.554 -0.056 0.000 2.841 96 T HA 0.762 5.112 4.350 0.000 0.000 0.285 96 T C -1.188 173.425 174.700 -0.145 0.000 0.991 96 T CA -0.387 61.652 62.100 -0.101 0.000 0.966 96 T CB 1.556 70.366 68.868 -0.096 0.000 0.962 96 T HN 0.423 nan 8.240 nan 0.000 0.438 97 V N 3.815 123.591 119.914 -0.229 0.000 2.656 97 V HA 0.554 4.674 4.120 0.000 0.000 0.307 97 V C -0.299 175.607 176.094 -0.314 0.000 1.051 97 V CA -1.027 61.050 62.300 -0.372 0.000 0.893 97 V CB 2.222 33.706 31.823 -0.566 0.000 0.999 97 V HN 0.708 nan 8.190 nan 0.000 0.426 98 K N 1.325 121.557 120.400 -0.280 0.000 2.203 98 K HA 0.759 5.079 4.320 0.000 0.000 0.251 98 K C -0.662 175.762 176.600 -0.292 0.000 0.944 98 K CA -0.510 55.621 56.287 -0.259 0.000 0.829 98 K CB 2.108 34.501 32.500 -0.179 0.000 1.125 98 K HN 0.727 nan 8.250 nan 0.000 0.430 99 T N 2.149 116.472 114.554 -0.385 0.000 2.921 99 T HA 0.513 4.863 4.350 0.000 0.000 0.297 99 T C -1.324 173.183 174.700 -0.323 0.000 1.013 99 T CA -0.843 60.946 62.100 -0.518 0.000 0.990 99 T CB 0.651 69.023 68.868 -0.826 0.000 1.023 99 T HN 0.314 nan 8.240 nan 0.000 0.447 100 M N 3.647 123.081 119.600 -0.277 0.000 2.243 100 M HA 0.442 4.922 4.480 0.000 0.000 0.324 100 M C 0.684 176.705 176.300 -0.465 0.000 1.031 100 M CA -0.635 54.478 55.300 -0.310 0.000 0.949 100 M CB 1.105 33.504 32.600 -0.334 0.000 1.615 100 M HN 0.801 nan 8.290 nan 0.000 0.430 101 G N 2.938 111.401 108.800 -0.561 0.000 2.444 101 G HA2 0.554 4.514 3.960 0.000 0.000 0.268 101 G HA3 0.554 4.514 3.960 0.000 0.000 0.268 101 G C -0.582 173.439 174.900 -1.466 0.000 1.203 101 G CA -0.167 44.205 45.100 -1.212 0.000 0.835 101 G HN 0.769 nan 8.290 nan 0.000 0.543 102 H N 0.211 118.418 119.070 -1.438 0.000 2.985 102 H HA 0.237 4.793 4.556 0.000 0.000 0.360 102 H C -0.541 174.143 175.328 -1.072 0.000 1.221 102 H CA -0.642 54.746 56.048 -1.100 0.000 1.121 102 H CB 1.793 30.703 29.762 -1.420 0.000 1.854 102 H HN 0.435 nan 8.280 nan 0.000 0.551 103 Q N 1.602 121.007 119.800 -0.657 0.000 2.465 103 Q HA -0.028 4.312 4.340 0.000 0.000 0.237 103 Q C -0.493 174.949 176.000 -0.931 0.000 1.288 103 Q CA 0.275 55.373 55.803 -1.175 0.000 0.888 103 Q CB 0.008 27.886 28.738 -1.434 0.000 1.570 103 Q HN 0.457 nan 8.270 nan 0.000 0.532 104 W N 1.418 122.699 121.300 -0.030 0.000 3.079 104 W HA -0.211 4.449 4.660 0.000 0.000 0.356 104 W C -0.926 175.646 176.519 0.089 0.000 1.388 104 W CA -0.002 57.380 57.345 0.060 0.000 0.644 104 W CB -3.106 26.476 29.460 0.203 0.000 2.511 104 W HN 0.678 nan 8.180 nan 0.000 1.141 105 Y N -3.828 116.319 120.300 -0.255 0.000 2.841 105 Y HA 0.618 5.168 4.550 0.000 0.000 0.373 105 Y C -1.258 174.386 175.900 -0.427 0.000 1.170 105 Y CA -2.754 55.130 58.100 -0.360 0.000 1.196 105 Y CB 0.133 38.072 38.460 -0.869 0.000 1.433 105 Y HN -0.115 nan 8.280 nan 0.000 0.479 106 W N 2.004 123.313 121.300 0.015 0.000 2.627 106 W HA 0.764 5.424 4.660 0.000 0.000 0.339 106 W C -0.606 175.887 176.519 -0.044 0.000 1.058 106 W CA -0.579 56.695 57.345 -0.118 0.000 1.223 106 W CB 2.403 31.845 29.460 -0.031 0.000 1.389 106 W HN 0.725 nan 8.180 nan 0.000 0.541 107 S N 1.155 116.860 115.700 0.009 0.000 2.532 107 S HA 0.739 5.209 4.470 0.000 0.000 0.301 107 S C -1.438 172.872 174.600 -0.483 0.000 1.083 107 S CA -0.804 57.388 58.200 -0.013 0.000 1.025 107 S CB 1.354 64.669 63.200 0.192 0.000 1.056 107 S HN 0.390 nan 8.310 nan 0.000 0.494 108 Y N -0.011 120.152 120.300 -0.228 0.000 2.524 108 Y HA 0.619 5.169 4.550 0.000 0.000 0.344 108 Y C 0.069 175.811 175.900 -0.262 0.000 1.012 108 Y CA -0.865 57.034 58.100 -0.335 0.000 1.068 108 Y CB 2.093 40.270 38.460 -0.473 0.000 1.249 108 Y HN 0.710 nan 8.280 nan 0.000 0.468 109 E N 1.602 121.792 120.200 -0.017 0.000 2.274 109 E HA 0.310 4.660 4.350 0.000 0.000 0.269 109 E C -1.986 174.667 176.600 0.088 0.000 0.891 109 E CA -0.770 55.677 56.400 0.079 0.000 0.784 109 E CB 1.924 31.626 29.700 0.004 0.000 1.225 109 E HN 0.552 nan 8.360 nan 0.000 0.412 110 Y N 1.331 121.697 120.300 0.110 0.000 2.575 110 Y HA 0.205 4.755 4.550 0.000 0.000 0.326 110 Y C 0.763 176.700 175.900 0.061 0.000 0.979 110 Y CA -0.701 57.477 58.100 0.131 0.000 1.286 110 Y CB 1.421 40.039 38.460 0.264 0.000 1.093 110 Y HN 0.503 nan 8.280 nan 0.000 0.501 111 T N -3.269 111.356 114.554 0.118 0.000 3.266 111 T HA 0.096 4.446 4.350 0.000 0.000 0.278 111 T C 0.568 175.253 174.700 -0.026 0.000 1.010 111 T CA -0.339 61.794 62.100 0.054 0.000 0.909 111 T CB 0.035 68.924 68.868 0.035 0.000 1.122 111 T HN 0.325 nan 8.240 nan 0.000 0.536 112 D N 1.335 121.664 120.400 -0.119 0.000 2.097 112 D HA -0.016 4.624 4.640 0.000 0.000 0.195 112 D C 0.860 176.958 176.300 -0.337 0.000 0.989 112 D CA 1.604 55.402 54.000 -0.337 0.000 0.827 112 D CB 0.076 40.483 40.800 -0.656 0.000 0.966 112 D HN 0.577 nan 8.370 nan 0.000 0.456 113 Y N -0.174 120.170 120.300 0.073 0.000 2.817 113 Y HA 0.284 4.834 4.550 0.000 0.000 0.257 113 Y C 1.047 176.964 175.900 0.028 0.000 1.055 113 Y CA -0.320 57.806 58.100 0.042 0.000 1.319 113 Y CB -0.044 38.434 38.460 0.031 0.000 1.481 113 Y HN -0.298 nan 8.280 nan 0.000 0.471 114 E N 1.172 121.494 120.200 0.204 0.000 2.250 114 E HA 0.187 4.537 4.350 0.000 0.000 0.265 114 E C -1.121 175.529 176.600 0.083 0.000 1.033 114 E CA -0.352 56.110 56.400 0.103 0.000 0.888 114 E CB 1.088 30.820 29.700 0.053 0.000 1.151 114 E HN 0.116 nan 8.360 nan 0.000 0.412 115 D N 1.411 121.848 120.400 0.062 0.000 2.639 115 D HA 0.166 4.806 4.640 0.000 0.000 0.233 115 D C -0.706 175.645 176.300 0.083 0.000 1.161 115 D CA -0.319 53.723 54.000 0.070 0.000 1.003 115 D CB -0.227 40.606 40.800 0.054 0.000 1.034 115 D HN 0.008 nan 8.370 nan 0.000 0.514 116 L N 1.940 123.232 121.223 0.115 0.000 2.292 116 L HA 0.605 4.945 4.340 0.000 0.000 0.284 116 L C -0.263 176.760 176.870 0.256 0.000 1.065 116 L CA -0.206 54.723 54.840 0.148 0.000 0.806 116 L CB 0.786 42.885 42.059 0.067 0.000 1.175 116 L HN 0.217 nan 8.230 nan 0.000 0.431 117 S N 4.147 120.014 115.700 0.279 0.000 2.543 117 S HA 0.860 5.330 4.470 0.000 0.000 0.274 117 S C -0.968 173.851 174.600 0.365 0.000 1.149 117 S CA -0.723 57.619 58.200 0.238 0.000 0.866 117 S CB 1.082 64.366 63.200 0.140 0.000 1.111 117 S HN 0.893 nan 8.310 nan 0.000 0.457 118 F N -1.094 119.041 119.950 0.307 0.000 2.741 118 F HA 0.784 5.311 4.527 0.000 0.000 0.311 118 F C -1.500 174.504 175.800 0.340 0.000 1.149 118 F CA -1.005 57.168 58.000 0.288 0.000 0.930 118 F CB 0.239 39.421 39.000 0.302 0.000 1.312 118 F HN 0.432 nan 8.300 nan 0.000 0.450 119 D N 0.596 121.316 120.400 0.533 0.000 2.294 119 D HA 0.487 5.127 4.640 0.000 0.000 0.250 119 D C -0.983 175.687 176.300 0.618 0.000 1.058 119 D CA -0.298 53.966 54.000 0.440 0.000 0.950 119 D CB 1.862 42.785 40.800 0.204 0.000 1.158 119 D HN 0.594 nan 8.370 nan 0.000 0.453 120 S N 0.992 117.012 115.700 0.534 0.000 2.746 120 S HA 0.360 4.830 4.470 0.000 0.000 0.273 120 S C -1.552 173.303 174.600 0.425 0.000 1.172 120 S CA -0.589 57.963 58.200 0.586 0.000 1.116 120 S CB -0.336 63.344 63.200 0.800 0.000 1.057 120 S HN 0.249 nan 8.310 nan 0.000 0.483 121 Y N 2.566 123.066 120.300 0.334 0.000 2.419 121 Y HA 0.476 5.026 4.550 0.000 0.000 0.328 121 Y C 0.672 176.726 175.900 0.256 0.000 1.162 121 Y CA -0.958 57.312 58.100 0.283 0.000 1.174 121 Y CB 1.244 39.796 38.460 0.153 0.000 1.228 121 Y HN 0.538 nan 8.280 nan 0.000 0.473 122 M N 3.601 123.463 119.600 0.436 0.000 2.228 122 M HA 0.223 4.703 4.480 0.000 0.000 0.351 122 M C -1.004 175.439 176.300 0.237 0.000 1.233 122 M CA -0.319 55.172 55.300 0.319 0.000 1.129 122 M CB 0.266 33.053 32.600 0.313 0.000 1.604 122 M HN 0.445 nan 8.290 nan 0.000 0.457 123 I N 7.256 127.934 120.570 0.181 0.000 2.436 123 I HA 0.230 4.400 4.170 0.000 0.000 0.289 123 I C -2.022 174.141 176.117 0.076 0.000 1.083 123 I CA -2.092 59.278 61.300 0.116 0.000 1.372 123 I CB -0.016 38.043 38.000 0.099 0.000 1.408 123 I HN 0.485 nan 8.210 nan 0.000 0.516 124 P HA 0.061 nan 4.420 nan 0.000 0.267 124 P C 1.046 178.342 177.300 -0.007 0.000 1.200 124 P CA 0.168 63.265 63.100 -0.006 0.000 0.772 124 P CB 0.529 32.215 31.700 -0.023 0.000 0.855 125 T N 0.537 115.074 114.554 -0.029 0.000 2.737 125 T HA -0.190 4.160 4.350 0.000 0.000 0.269 125 T C 1.804 176.495 174.700 -0.016 0.000 1.040 125 T CA 2.162 64.250 62.100 -0.019 0.000 1.142 125 T CB -0.698 68.149 68.868 -0.035 0.000 0.861 125 T HN 0.617 nan 8.240 nan 0.000 0.456 126 S N 1.666 117.352 115.700 -0.024 0.000 2.419 126 S HA -0.096 4.374 4.470 0.000 0.000 0.233 126 S C 1.511 176.104 174.600 -0.011 0.000 1.016 126 S CA 0.910 59.098 58.200 -0.019 0.000 0.974 126 S CB -0.314 62.871 63.200 -0.026 0.000 0.786 126 S HN 0.663 nan 8.310 nan 0.000 0.492 127 E N 0.510 120.706 120.200 -0.005 0.000 2.501 127 E HA 0.335 4.685 4.350 0.000 0.000 0.201 127 E C -0.452 176.155 176.600 0.011 0.000 1.016 127 E CA -0.354 56.047 56.400 0.002 0.000 0.920 127 E CB 0.198 29.899 29.700 0.002 0.000 1.023 127 E HN 0.489 nan 8.360 nan 0.000 0.474 128 L N 2.128 123.358 121.223 0.012 0.000 2.456 128 L HA 0.082 4.422 4.340 0.000 0.000 0.272 128 L C 0.472 177.350 176.870 0.014 0.000 1.189 128 L CA 0.266 55.117 54.840 0.019 0.000 0.846 128 L CB 0.405 42.474 42.059 0.017 0.000 1.111 128 L HN -0.087 nan 8.230 nan 0.000 0.475 129 K N 3.731 124.141 120.400 0.017 0.000 2.144 129 K HA 0.310 4.630 4.320 0.000 0.000 0.270 129 K C -2.287 174.318 176.600 0.009 0.000 1.005 129 K CA -1.754 54.540 56.287 0.012 0.000 0.932 129 K CB 0.353 32.862 32.500 0.015 0.000 1.021 129 K HN 0.263 nan 8.250 nan 0.000 0.462 130 P HA -0.124 nan 4.420 nan 0.000 0.260 130 P C 0.503 177.804 177.300 0.001 0.000 1.172 130 P CA 1.258 64.359 63.100 0.002 0.000 0.760 130 P CB 0.317 32.018 31.700 0.001 0.000 0.773 131 G N 1.891 110.690 108.800 -0.002 0.000 2.175 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 131 G C 0.089 174.985 174.900 -0.006 0.000 0.982 131 G CA -0.348 44.749 45.100 -0.005 0.000 0.641 131 G HN 0.540 nan 8.290 nan 0.000 0.527 132 E N -0.088 120.113 120.200 0.001 0.000 2.343 132 E HA 0.523 4.873 4.350 0.000 0.000 0.269 132 E C 0.427 177.021 176.600 -0.009 0.000 1.047 132 E CA -0.631 55.774 56.400 0.008 0.000 0.874 132 E CB 0.929 30.646 29.700 0.028 0.000 1.033 132 E HN 0.317 nan 8.360 nan 0.000 0.409 133 L N 2.948 124.153 121.223 -0.031 0.000 2.313 133 L HA 0.247 4.587 4.340 0.000 0.000 0.282 133 L C 0.827 177.685 176.870 -0.021 0.000 1.092 133 L CA -0.142 54.657 54.840 -0.067 0.000 0.831 133 L CB 0.244 42.186 42.059 -0.195 0.000 1.159 133 L HN 0.318 nan 8.230 nan 0.000 0.442 134 R N 3.857 124.350 120.500 -0.012 0.000 2.570 134 R HA 0.147 4.487 4.340 0.000 0.000 0.277 134 R C 0.734 177.059 176.300 0.041 0.000 1.039 134 R CA 0.043 56.153 56.100 0.017 0.000 1.065 134 R CB 0.269 30.576 30.300 0.012 0.000 0.964 134 R HN 0.762 nan 8.270 nan 0.000 0.428 135 L N 2.647 123.923 121.223 0.087 0.000 5.051 135 L HA -0.345 3.995 4.340 0.000 0.000 0.432 135 L C 0.696 177.662 176.870 0.159 0.000 1.055 135 L CA 0.710 55.644 54.840 0.157 0.000 1.095 135 L CB -1.264 40.906 42.059 0.185 0.000 1.957 135 L HN 0.732 nan 8.230 nan 0.000 0.727 136 L N -1.186 120.109 121.223 0.121 0.000 2.642 136 L HA 0.221 4.561 4.340 0.000 0.000 0.233 136 L C 1.186 178.260 176.870 0.340 0.000 1.077 136 L CA -0.045 54.904 54.840 0.182 0.000 0.879 136 L CB 0.202 42.237 42.059 -0.041 0.000 1.151 136 L HN 0.110 nan 8.230 nan 0.000 0.495 137 E N 1.765 122.119 120.200 0.258 0.000 2.366 137 E HA 0.320 4.670 4.350 0.000 0.000 0.266 137 E C -0.357 176.377 176.600 0.223 0.000 1.051 137 E CA -0.016 56.542 56.400 0.264 0.000 0.884 137 E CB 2.091 31.896 29.700 0.174 0.000 1.006 137 E HN -0.057 nan 8.360 nan 0.000 0.417 138 V N -1.210 118.822 119.914 0.196 0.000 3.001 138 V HA 0.261 4.381 4.120 0.000 0.000 0.314 138 V C 0.840 177.041 176.094 0.177 0.000 1.099 138 V CA -0.861 61.571 62.300 0.220 0.000 0.989 138 V CB 1.798 33.776 31.823 0.260 0.000 1.040 138 V HN 0.557 nan 8.190 nan 0.000 0.434 139 D N 1.416 121.941 120.400 0.207 0.000 2.084 139 D HA -0.125 4.515 4.640 0.000 0.000 0.194 139 D C 0.369 176.740 176.300 0.119 0.000 0.990 139 D CA 1.345 55.437 54.000 0.153 0.000 0.826 139 D CB -0.447 40.453 40.800 0.167 0.000 0.971 139 D HN 0.559 nan 8.370 nan 0.000 0.453 140 N N 0.788 119.591 118.700 0.172 0.000 2.446 140 N HA 0.257 4.997 4.740 0.000 0.000 0.265 140 N C -0.394 175.184 175.510 0.113 0.000 0.975 140 N CA -0.405 52.690 53.050 0.074 0.000 0.928 140 N CB 1.906 40.426 38.487 0.055 0.000 1.160 140 N HN 0.128 nan 8.380 nan 0.000 0.495 141 R N 0.260 120.741 120.500 -0.032 0.000 2.577 141 R HA 0.393 4.733 4.340 0.000 0.000 0.269 141 R C -0.027 176.224 176.300 -0.082 0.000 1.084 141 R CA -0.669 55.393 56.100 -0.064 0.000 1.163 141 R CB 0.923 31.137 30.300 -0.143 0.000 1.100 141 R HN 0.173 nan 8.270 nan 0.000 0.547 142 V N 3.164 122.998 119.914 -0.134 0.000 2.313 142 V HA 0.071 4.191 4.120 0.000 0.000 0.252 142 V C 0.123 176.128 176.094 -0.149 0.000 1.112 142 V CA -0.396 61.827 62.300 -0.129 0.000 0.984 142 V CB 0.607 32.246 31.823 -0.307 0.000 1.157 142 V HN 0.425 nan 8.190 nan 0.000 0.493 143 V N 7.311 127.018 119.914 -0.346 0.000 2.521 143 V HA 0.309 4.429 4.120 0.000 0.000 0.286 143 V C 0.138 176.160 176.094 -0.121 0.000 1.034 143 V CA 0.237 62.247 62.300 -0.483 0.000 1.045 143 V CB 0.671 31.684 31.823 -1.350 0.000 0.974 143 V HN 0.614 nan 8.190 nan 0.000 0.480 144 L N 6.841 128.000 121.223 -0.107 0.000 2.424 144 L HA 0.565 4.905 4.340 0.000 0.000 0.258 144 L C -2.640 174.017 176.870 -0.356 0.000 0.995 144 L CA -1.905 52.767 54.840 -0.280 0.000 0.821 144 L CB 3.286 45.251 42.059 -0.158 0.000 1.383 144 L HN 0.373 nan 8.230 nan 0.000 0.410 145 P HA 0.177 nan 4.420 nan 0.000 0.281 145 P C -0.934 176.279 177.300 -0.145 0.000 1.252 145 P CA -0.507 62.411 63.100 -0.303 0.000 0.778 145 P CB 1.125 32.607 31.700 -0.363 0.000 0.895 146 M N 0.526 120.099 119.600 -0.046 0.000 2.202 146 M HA 0.285 4.765 4.480 0.000 0.000 0.316 146 M C 0.285 176.572 176.300 -0.022 0.000 1.138 146 M CA 0.113 55.394 55.300 -0.031 0.000 1.151 146 M CB -0.022 32.580 32.600 0.003 0.000 1.422 146 M HN 0.346 nan 8.290 nan 0.000 0.471 147 E N -0.344 119.840 120.200 -0.027 0.000 2.539 147 E HA -0.170 4.180 4.350 0.000 0.000 0.253 147 E C -1.148 175.443 176.600 -0.016 0.000 1.145 147 E CA 0.705 57.095 56.400 -0.017 0.000 0.738 147 E CB -1.218 28.483 29.700 0.003 0.000 1.308 147 E HN 0.614 nan 8.360 nan 0.000 0.409 148 M N -0.233 119.347 119.600 -0.034 0.000 2.457 148 M HA 0.256 4.736 4.480 0.000 0.000 0.300 148 M C -0.034 176.240 176.300 -0.043 0.000 1.141 148 M CA -0.608 54.674 55.300 -0.030 0.000 0.901 148 M CB 2.101 34.679 32.600 -0.037 0.000 1.687 148 M HN -0.230 nan 8.290 nan 0.000 0.449 149 T N 3.927 118.463 114.554 -0.030 0.000 2.737 149 T HA 0.546 4.896 4.350 0.000 0.000 0.296 149 T C 0.038 174.713 174.700 -0.042 0.000 0.922 149 T CA -0.006 62.073 62.100 -0.034 0.000 1.079 149 T CB -0.159 68.695 68.868 -0.023 0.000 0.892 149 T HN 0.388 nan 8.240 nan 0.000 0.514 150 I N 2.877 123.413 120.570 -0.057 0.000 2.530 150 I HA 0.465 4.635 4.170 0.000 0.000 0.297 150 I C 0.423 176.495 176.117 -0.076 0.000 1.011 150 I CA -1.025 60.232 61.300 -0.071 0.000 1.107 150 I CB 1.918 39.861 38.000 -0.095 0.000 1.285 150 I HN 0.356 nan 8.210 nan 0.000 0.436 151 R N 6.593 127.041 120.500 -0.085 0.000 2.229 151 R HA 0.500 4.840 4.340 0.000 0.000 0.328 151 R C -1.164 175.048 176.300 -0.146 0.000 1.009 151 R CA -0.612 55.429 56.100 -0.097 0.000 0.864 151 R CB 0.853 31.104 30.300 -0.083 0.000 1.085 151 R HN 0.513 nan 8.270 nan 0.000 0.453 152 M N 6.099 125.595 119.600 -0.173 0.000 2.180 152 M HA 0.344 4.824 4.480 0.000 0.000 0.350 152 M C -0.825 175.319 176.300 -0.260 0.000 1.125 152 M CA -0.659 54.474 55.300 -0.279 0.000 1.031 152 M CB 1.474 33.845 32.600 -0.381 0.000 1.623 152 M HN 0.548 nan 8.290 nan 0.000 0.451 153 L N 3.822 124.878 121.223 -0.278 0.000 2.313 153 L HA 0.685 5.025 4.340 0.000 0.000 0.283 153 L C -0.650 176.055 176.870 -0.274 0.000 1.013 153 L CA -0.884 53.824 54.840 -0.220 0.000 0.816 153 L CB 1.871 43.830 42.059 -0.167 0.000 1.236 153 L HN 0.333 nan 8.230 nan 0.000 0.419 154 V N 1.929 121.712 119.914 -0.219 0.000 2.555 154 V HA 0.731 4.851 4.120 0.000 0.000 0.302 154 V C -0.140 175.890 176.094 -0.106 0.000 1.038 154 V CA -0.293 61.888 62.300 -0.199 0.000 0.887 154 V CB 1.747 33.480 31.823 -0.150 0.000 0.991 154 V HN 0.858 nan 8.190 nan 0.000 0.434 155 S N 2.269 117.912 115.700 -0.095 0.000 2.757 155 S HA 0.834 5.304 4.470 0.000 0.000 0.285 155 S C -1.069 173.466 174.600 -0.108 0.000 1.196 155 S CA 0.058 58.208 58.200 -0.084 0.000 0.856 155 S CB 2.042 65.180 63.200 -0.105 0.000 1.212 155 S HN 1.122 nan 8.310 nan 0.000 0.516 156 S N -0.463 115.152 115.700 -0.142 0.000 2.579 156 S HA 0.549 5.019 4.470 0.000 0.000 0.272 156 S C -0.946 173.508 174.600 -0.243 0.000 1.141 156 S CA -0.417 57.647 58.200 -0.227 0.000 0.843 156 S CB 1.737 64.883 63.200 -0.091 0.000 1.122 156 S HN 0.701 nan 8.310 nan 0.000 0.468 157 E N 0.776 120.764 120.200 -0.353 0.000 2.538 157 E HA 0.164 4.514 4.350 0.000 0.000 0.207 157 E C -0.486 176.023 176.600 -0.152 0.000 1.002 157 E CA 0.225 56.492 56.400 -0.220 0.000 0.952 157 E CB 0.469 30.061 29.700 -0.180 0.000 1.031 157 E HN 0.751 nan 8.360 nan 0.000 0.476 158 D N -1.065 119.238 120.400 -0.163 0.000 2.816 158 D HA 0.015 4.655 4.640 0.000 0.000 0.139 158 D C 0.678 176.902 176.300 -0.126 0.000 1.328 158 D CA -0.159 53.765 54.000 -0.128 0.000 1.565 158 D CB -0.103 40.608 40.800 -0.147 0.000 1.687 158 D HN -0.063 nan 8.370 nan 0.000 0.184 159 V N -0.632 119.187 119.914 -0.158 0.000 3.561 159 V HA 0.551 4.671 4.120 0.000 0.000 0.290 159 V C 0.363 176.283 176.094 -0.289 0.000 1.052 159 V CA -1.182 60.987 62.300 -0.217 0.000 0.973 159 V CB 0.227 31.897 31.823 -0.255 0.000 1.243 159 V HN 0.335 nan 8.190 nan 0.000 0.432 160 L N 1.671 122.710 121.223 -0.308 0.000 2.417 160 L HA 0.508 4.848 4.340 0.000 0.000 0.268 160 L C 0.263 176.817 176.870 -0.526 0.000 1.158 160 L CA -0.015 54.666 54.840 -0.265 0.000 0.819 160 L CB 0.088 42.049 42.059 -0.164 0.000 1.112 160 L HN 0.752 nan 8.230 nan 0.000 0.458 161 H N 0.520 119.557 119.070 -0.055 0.000 2.943 161 H HA 0.467 5.024 4.556 0.000 0.000 0.323 161 H C -1.215 174.230 175.328 0.194 0.000 1.296 161 H CA -0.714 55.339 56.048 0.007 0.000 1.155 161 H CB 2.295 31.917 29.762 -0.233 0.000 1.882 161 H HN 0.443 nan 8.280 nan 0.000 0.553 162 S N 0.330 116.350 115.700 0.533 0.000 2.668 162 S HA 0.178 4.648 4.470 0.000 0.000 0.277 162 S C -1.834 173.116 174.600 0.583 0.000 1.170 162 S CA -0.650 57.828 58.200 0.464 0.000 0.994 162 S CB 0.600 63.959 63.200 0.265 0.000 1.051 162 S HN 0.488 nan 8.310 nan 0.000 0.484 163 W N 5.729 127.137 121.300 0.181 0.000 2.387 163 W HA 0.652 5.312 4.660 0.000 0.000 0.310 163 W C -0.179 176.271 176.519 -0.116 0.000 1.181 163 W CA -0.032 57.178 57.345 -0.226 0.000 1.333 163 W CB 0.506 29.676 29.460 -0.482 0.000 1.286 163 W HN 0.793 nan 8.180 nan 0.000 0.455 164 A N 4.375 126.990 122.820 -0.342 0.000 2.401 164 A HA 0.827 5.147 4.320 0.000 0.000 0.310 164 A C -1.707 175.582 177.584 -0.492 0.000 1.075 164 A CA -0.739 51.126 52.037 -0.286 0.000 0.746 164 A CB 1.849 20.795 19.000 -0.090 0.000 1.277 164 A HN 0.388 nan 8.150 nan 0.000 0.425 165 V N 3.845 123.551 119.914 -0.346 0.000 2.629 165 V HA 0.221 4.341 4.120 0.000 0.000 0.263 165 V C -2.082 173.939 176.094 -0.122 0.000 0.959 165 V CA -0.764 61.368 62.300 -0.281 0.000 0.869 165 V CB 1.324 32.932 31.823 -0.360 0.000 1.060 165 V HN 0.751 nan 8.190 nan 0.000 0.474 166 P HA -0.190 nan 4.420 nan 0.000 0.217 166 P C 1.766 179.063 177.300 -0.005 0.000 1.158 166 P CA 2.047 65.143 63.100 -0.007 0.000 0.887 166 P CB 0.206 31.923 31.700 0.027 0.000 0.792 167 S N -0.864 114.847 115.700 0.017 0.000 2.419 167 S HA -0.123 4.347 4.470 0.000 0.000 0.235 167 S C 1.715 176.265 174.600 -0.082 0.000 1.019 167 S CA 1.140 59.347 58.200 0.013 0.000 0.982 167 S CB -1.105 62.167 63.200 0.120 0.000 0.789 167 S HN 0.157 nan 8.310 nan 0.000 0.490 168 L N 0.597 121.756 121.223 -0.107 0.000 2.585 168 L HA 0.310 4.650 4.340 0.000 0.000 0.226 168 L C 1.518 178.332 176.870 -0.093 0.000 1.113 168 L CA 0.254 55.018 54.840 -0.127 0.000 0.876 168 L CB -0.329 41.651 42.059 -0.131 0.000 1.072 168 L HN 0.499 nan 8.230 nan 0.000 0.468 169 G N 1.227 109.976 108.800 -0.084 0.000 2.198 169 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 169 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 169 G C -0.138 174.733 174.900 -0.049 0.000 1.042 169 G CA -0.065 44.985 45.100 -0.083 0.000 0.791 169 G HN 0.218 nan 8.290 nan 0.000 0.502 170 L N -0.812 120.389 121.223 -0.036 0.000 2.334 170 L HA 0.858 5.198 4.340 0.000 0.000 0.276 170 L C 0.257 177.135 176.870 0.013 0.000 1.014 170 L CA -0.979 53.866 54.840 0.007 0.000 0.815 170 L CB 2.383 44.477 42.059 0.058 0.000 1.268 170 L HN 0.147 nan 8.230 nan 0.000 0.428 171 K N 1.568 122.004 120.400 0.060 0.000 2.610 171 K HA 0.365 4.685 4.320 0.000 0.000 0.274 171 K C -1.759 174.903 176.600 0.103 0.000 1.049 171 K CA -0.244 56.092 56.287 0.080 0.000 0.945 171 K CB 1.795 34.327 32.500 0.054 0.000 1.313 171 K HN 0.624 nan 8.250 nan 0.000 0.463 172 T N 2.817 117.466 114.554 0.159 0.000 2.881 172 T HA 0.216 4.566 4.350 0.000 0.000 0.291 172 T C -1.193 173.600 174.700 0.156 0.000 0.990 172 T CA -0.704 61.469 62.100 0.122 0.000 0.976 172 T CB 1.211 70.135 68.868 0.094 0.000 0.970 172 T HN 0.421 nan 8.240 nan 0.000 0.438 173 D N 2.566 123.033 120.400 0.113 0.000 2.443 173 D HA 0.397 5.037 4.640 0.000 0.000 0.239 173 D C 0.066 176.438 176.300 0.121 0.000 1.136 173 D CA 0.030 54.105 54.000 0.125 0.000 0.879 173 D CB 0.675 41.515 40.800 0.067 0.000 1.195 173 D HN 0.634 nan 8.370 nan 0.000 0.443 174 A N 2.982 125.904 122.820 0.171 0.000 2.341 174 A HA 0.493 4.813 4.320 0.000 0.000 0.326 174 A C -0.198 177.414 177.584 0.047 0.000 1.402 174 A CA -0.561 51.557 52.037 0.136 0.000 0.957 174 A CB -0.263 18.899 19.000 0.270 0.000 1.151 174 A HN 0.492 nan 8.150 nan 0.000 0.533 175 I N 4.720 125.291 120.570 0.001 0.000 2.378 175 I HA 0.343 4.513 4.170 0.000 0.000 0.291 175 I C -2.107 173.981 176.117 -0.049 0.000 0.992 175 I CA -2.386 58.896 61.300 -0.029 0.000 1.154 175 I CB 2.384 40.368 38.000 -0.026 0.000 1.315 175 I HN 0.421 nan 8.210 nan 0.000 0.448 176 P HA 0.069 nan 4.420 nan 0.000 0.267 176 P C 0.755 178.021 177.300 -0.057 0.000 1.205 176 P CA 0.528 63.586 63.100 -0.072 0.000 0.765 176 P CB 0.947 32.600 31.700 -0.077 0.000 0.828 177 G N 2.077 110.843 108.800 -0.057 0.000 2.176 177 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 177 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 177 G C 0.203 175.077 174.900 -0.043 0.000 0.979 177 G CA 0.069 45.141 45.100 -0.046 0.000 0.641 177 G HN 0.798 nan 8.290 nan 0.000 0.530 178 R N -0.688 119.784 120.500 -0.047 0.000 2.744 178 R HA 0.720 5.060 4.340 0.000 0.000 0.279 178 R C -1.511 174.758 176.300 -0.051 0.000 0.977 178 R CA -1.067 55.007 56.100 -0.043 0.000 0.906 178 R CB 1.124 31.402 30.300 -0.036 0.000 1.197 178 R HN 0.273 nan 8.270 nan 0.000 0.463 179 L N 4.117 125.308 121.223 -0.052 0.000 2.356 179 L HA 0.434 4.774 4.340 0.000 0.000 0.264 179 L C -1.309 175.524 176.870 -0.062 0.000 1.029 179 L CA -0.439 54.362 54.840 -0.064 0.000 0.897 179 L CB 0.948 42.968 42.059 -0.064 0.000 1.256 179 L HN 0.559 nan 8.230 nan 0.000 0.444 180 N N 3.245 121.907 118.700 -0.063 0.000 2.514 180 N HA 0.230 4.970 4.740 0.000 0.000 0.277 180 N C -0.717 174.747 175.510 -0.077 0.000 1.126 180 N CA -0.103 52.914 53.050 -0.056 0.000 0.978 180 N CB 1.444 39.910 38.487 -0.034 0.000 1.106 180 N HN 0.602 nan 8.380 nan 0.000 0.461 181 Q N 0.820 120.580 119.800 -0.066 0.000 2.309 181 Q HA 0.533 4.873 4.340 0.000 0.000 0.264 181 Q C -1.112 174.849 176.000 -0.064 0.000 1.008 181 Q CA -0.487 55.270 55.803 -0.077 0.000 0.853 181 Q CB 1.341 30.040 28.738 -0.066 0.000 1.314 181 Q HN 0.536 nan 8.270 nan 0.000 0.448 182 T N 1.242 115.751 114.554 -0.075 0.000 2.889 182 T HA 0.520 4.870 4.350 0.000 0.000 0.315 182 T C -1.340 173.326 174.700 -0.057 0.000 1.291 182 T CA -0.360 61.710 62.100 -0.049 0.000 1.028 182 T CB 1.663 70.522 68.868 -0.016 0.000 1.235 182 T HN 0.747 nan 8.240 nan 0.000 0.491 183 T N 1.770 116.300 114.554 -0.040 0.000 2.855 183 T HA 0.772 5.122 4.350 0.000 0.000 0.281 183 T C -0.631 174.052 174.700 -0.029 0.000 1.007 183 T CA -0.823 61.251 62.100 -0.043 0.000 1.009 183 T CB 1.311 70.154 68.868 -0.041 0.000 0.983 183 T HN 0.587 nan 8.240 nan 0.000 0.455 184 L N 3.165 124.368 121.223 -0.034 0.000 2.362 184 L HA 0.806 5.146 4.340 0.000 0.000 0.271 184 L C -1.043 175.797 176.870 -0.051 0.000 1.002 184 L CA -0.997 53.827 54.840 -0.026 0.000 0.818 184 L CB 1.936 43.996 42.059 0.002 0.000 1.298 184 L HN 0.743 nan 8.230 nan 0.000 0.420 185 M N 4.651 124.212 119.600 -0.066 0.000 2.284 185 M HA 0.203 4.683 4.480 0.000 0.000 0.229 185 M C -1.602 174.638 176.300 -0.100 0.000 0.984 185 M CA -0.037 55.219 55.300 -0.073 0.000 1.016 185 M CB 1.536 34.103 32.600 -0.055 0.000 2.379 185 M HN 0.577 nan 8.290 nan 0.000 0.459 186 S N 1.658 117.287 115.700 -0.117 0.000 2.475 186 S HA 0.443 4.913 4.470 0.000 0.000 0.281 186 S C 0.901 175.440 174.600 -0.102 0.000 1.198 186 S CA -0.197 57.907 58.200 -0.161 0.000 1.063 186 S CB 0.914 63.988 63.200 -0.210 0.000 0.972 186 S HN 0.714 nan 8.310 nan 0.000 0.486 187 S N 4.413 120.054 115.700 -0.098 0.000 2.489 187 S HA 0.163 4.633 4.470 0.000 0.000 0.228 187 S C 0.626 175.212 174.600 -0.023 0.000 0.995 187 S CA 0.563 58.734 58.200 -0.048 0.000 0.934 187 S CB 0.021 63.198 63.200 -0.038 0.000 0.771 187 S HN 0.669 nan 8.310 nan 0.000 0.522 188 R N 0.534 121.018 120.500 -0.027 0.000 2.836 188 R HA 0.435 4.775 4.340 0.000 0.000 0.269 188 R C -3.046 173.308 176.300 0.090 0.000 1.010 188 R CA -2.169 53.954 56.100 0.039 0.000 0.930 188 R CB 1.161 31.511 30.300 0.083 0.000 1.218 188 R HN 0.020 nan 8.270 nan 0.000 0.473 189 P HA 0.406 nan 4.420 nan 0.000 0.278 189 P C -0.212 177.191 177.300 0.173 0.000 1.266 189 P CA -0.027 63.133 63.100 0.100 0.000 0.807 189 P CB 1.309 33.026 31.700 0.028 0.000 1.094 190 G N -0.768 108.090 108.800 0.096 0.000 2.346 190 G HA2 0.154 4.114 3.960 0.000 0.000 0.294 190 G HA3 0.154 4.114 3.960 0.000 0.000 0.294 190 G C -1.976 172.745 174.900 -0.298 0.000 1.294 190 G CA -0.857 44.184 45.100 -0.099 0.000 0.962 190 G HN 0.474 nan 8.290 nan 0.000 0.508 191 L N 0.226 121.087 121.223 -0.604 0.000 2.313 191 L HA 0.642 4.982 4.340 0.000 0.000 0.283 191 L C -1.049 175.244 176.870 -0.962 0.000 1.013 191 L CA -0.732 53.774 54.840 -0.557 0.000 0.816 191 L CB 1.578 43.472 42.059 -0.274 0.000 1.236 191 L HN 0.577 nan 8.230 nan 0.000 0.419 192 Y N 1.885 122.060 120.300 -0.208 0.000 2.361 192 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 192 Y C -0.543 175.198 175.900 -0.265 0.000 0.965 192 Y CA -0.657 57.375 58.100 -0.114 0.000 1.091 192 Y CB 1.667 40.072 38.460 -0.093 0.000 1.182 192 Y HN 0.328 nan 8.280 nan 0.000 0.450 193 Y N 0.982 121.284 120.300 0.004 0.000 2.496 193 Y HA 0.839 5.389 4.550 0.000 0.000 0.331 193 Y C 0.705 176.546 175.900 -0.098 0.000 1.140 193 Y CA -0.876 57.192 58.100 -0.054 0.000 1.166 193 Y CB 2.242 40.677 38.460 -0.041 0.000 1.249 193 Y HN 0.716 nan 8.280 nan 0.000 0.479 194 G N 0.603 109.408 108.800 0.008 0.000 2.608 194 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 194 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 194 G C -2.088 172.778 174.900 -0.056 0.000 1.425 194 G CA -0.948 44.088 45.100 -0.107 0.000 0.787 194 G HN 0.469 nan 8.290 nan 0.000 0.484 195 Q N -1.076 118.699 119.800 -0.040 0.000 2.421 195 Q HA 0.427 4.767 4.340 0.000 0.000 0.280 195 Q C -0.714 175.368 176.000 0.137 0.000 1.085 195 Q CA -0.781 55.057 55.803 0.059 0.000 0.807 195 Q CB 2.991 31.743 28.738 0.023 0.000 1.405 195 Q HN 0.745 nan 8.270 nan 0.000 0.419 196 C N 1.339 120.827 119.300 0.312 0.000 2.592 196 C HA 0.082 4.542 4.460 0.000 0.000 0.408 196 C C 0.670 175.872 174.990 0.354 0.000 1.436 196 C CA 0.359 59.672 59.018 0.491 0.000 1.595 196 C CB -0.914 27.148 27.740 0.535 0.000 2.487 196 C HN 0.742 nan 8.230 nan 0.000 0.610 197 S N 3.526 119.449 115.700 0.372 0.000 2.562 197 S HA 0.267 4.737 4.470 0.000 0.000 0.246 197 S C -0.427 174.329 174.600 0.261 0.000 1.056 197 S CA -0.079 58.297 58.200 0.294 0.000 1.042 197 S CB -0.262 63.038 63.200 0.166 0.000 0.822 197 S HN 0.869 nan 8.310 nan 0.000 0.465 198 E N 1.390 121.749 120.200 0.265 0.000 2.307 198 E HA 0.306 4.656 4.350 0.000 0.000 0.280 198 E C -0.836 175.516 176.600 -0.413 0.000 0.900 198 E CA -0.448 55.939 56.400 -0.022 0.000 0.790 198 E CB 0.880 30.573 29.700 -0.011 0.000 1.261 198 E HN 0.264 nan 8.360 nan 0.000 0.405 199 I N 5.134 125.301 120.570 -0.672 0.000 2.845 199 I HA -0.078 4.092 4.170 0.000 0.000 0.290 199 I C 0.478 176.305 176.117 -0.483 0.000 1.202 199 I CA 0.523 61.248 61.300 -0.959 0.000 1.406 199 I CB 0.113 37.838 38.000 -0.458 0.000 1.383 199 I HN 0.841 nan 8.210 nan 0.000 0.549 200 C N 5.002 124.103 119.300 -0.331 0.000 3.115 200 C HA 0.781 5.241 4.460 0.000 0.000 0.277 200 C C 0.715 175.859 174.990 0.258 0.000 1.460 200 C CA 0.027 58.976 59.018 -0.115 0.000 1.789 200 C CB -1.224 26.365 27.740 -0.252 0.000 2.674 200 C HN 1.164 nan 8.230 nan 0.000 0.582 201 G N 1.335 110.267 108.800 0.219 0.000 2.384 201 G HA2 0.002 3.962 3.960 0.000 0.000 0.204 201 G HA3 0.002 3.962 3.960 0.000 0.000 0.204 201 G C 0.580 175.552 174.900 0.120 0.000 1.237 201 G CA 0.011 45.298 45.100 0.312 0.000 1.060 201 G HN 0.408 nan 8.290 nan 0.000 0.514 202 S N 0.378 116.031 115.700 -0.078 0.000 2.378 202 S HA -0.189 4.281 4.470 0.000 0.000 0.229 202 S C 1.472 175.784 174.600 -0.481 0.000 1.052 202 S CA 1.936 59.923 58.200 -0.356 0.000 1.084 202 S CB -0.326 62.537 63.200 -0.561 0.000 0.950 202 S HN 0.603 nan 8.310 nan 0.000 0.440 203 N N 0.190 118.221 118.700 -1.115 0.000 2.376 203 N HA 0.093 4.833 4.740 0.000 0.000 0.249 203 N C 0.737 176.079 175.510 -0.280 0.000 1.140 203 N CA -0.016 52.632 53.050 -0.670 0.000 0.870 203 N CB 0.285 38.335 38.487 -0.728 0.000 1.124 203 N HN 0.375 nan 8.380 nan 0.000 0.505 204 H N 1.376 120.320 119.070 -0.210 0.000 2.390 204 H HA -0.030 4.526 4.556 0.000 0.000 0.298 204 H C 1.421 176.660 175.328 -0.149 0.000 1.106 204 H CA 1.701 57.742 56.048 -0.012 0.000 1.297 204 H CB 0.105 29.858 29.762 -0.015 0.000 1.375 204 H HN 0.023 nan 8.280 nan 0.000 0.509 205 S N -0.743 114.546 115.700 -0.686 0.000 2.561 205 S HA 0.032 4.502 4.470 0.000 0.000 0.225 205 S C 0.252 174.367 174.600 -0.808 0.000 0.977 205 S CA 0.345 57.980 58.200 -0.942 0.000 0.926 205 S CB -0.058 62.369 63.200 -1.287 0.000 0.769 205 S HN 0.428 nan 8.310 nan 0.000 0.533 206 F N 1.860 121.816 119.950 0.010 0.000 2.831 206 F HA 0.437 4.964 4.527 0.000 0.000 0.355 206 F C 0.222 176.133 175.800 0.184 0.000 1.341 206 F CA -0.702 57.345 58.000 0.079 0.000 1.201 206 F CB 0.017 39.039 39.000 0.037 0.000 1.058 206 F HN 0.085 nan 8.300 nan 0.000 0.514 207 M N 0.590 120.390 119.600 0.332 0.000 2.542 207 M HA 0.442 4.922 4.480 0.000 0.000 0.273 207 M C -3.327 173.277 176.300 0.506 0.000 1.296 207 M CA -1.582 53.951 55.300 0.389 0.000 0.631 207 M CB 0.952 33.713 32.600 0.269 0.000 1.747 207 M HN -0.248 nan 8.290 nan 0.000 0.378 208 P HA 0.457 nan 4.420 nan 0.000 0.274 208 P C -0.787 176.687 177.300 0.291 0.000 1.256 208 P CA -0.049 63.241 63.100 0.318 0.000 0.795 208 P CB 1.506 33.365 31.700 0.266 0.000 1.038 209 I N -0.168 120.430 120.570 0.047 0.000 2.465 209 I HA 0.334 4.504 4.170 0.000 0.000 0.291 209 I C -0.542 175.473 176.117 -0.170 0.000 1.014 209 I CA -0.879 60.333 61.300 -0.146 0.000 1.093 209 I CB 2.254 39.870 38.000 -0.641 0.000 1.267 209 I HN -0.010 nan 8.210 nan 0.000 0.431 210 V N 6.845 126.650 119.914 -0.181 0.000 2.524 210 V HA 0.429 4.549 4.120 0.000 0.000 0.297 210 V C -0.316 175.608 176.094 -0.283 0.000 1.035 210 V CA -0.554 61.514 62.300 -0.386 0.000 0.867 210 V CB 1.747 33.327 31.823 -0.406 0.000 1.004 210 V HN 0.455 nan 8.190 nan 0.000 0.426 211 L N 3.795 124.860 121.223 -0.263 0.000 2.295 211 L HA 0.640 4.980 4.340 0.000 0.000 0.285 211 L C 0.091 176.887 176.870 -0.124 0.000 1.035 211 L CA -0.338 54.426 54.840 -0.127 0.000 0.806 211 L CB 1.817 43.870 42.059 -0.011 0.000 1.214 211 L HN 0.704 nan 8.230 nan 0.000 0.426 212 E N 3.994 124.120 120.200 -0.123 0.000 2.141 212 E HA 0.306 4.656 4.350 0.000 0.000 0.259 212 E C -1.311 175.250 176.600 -0.065 0.000 0.883 212 E CA -0.699 55.628 56.400 -0.121 0.000 0.744 212 E CB 1.060 30.653 29.700 -0.179 0.000 1.150 212 E HN 0.405 nan 8.360 nan 0.000 0.420 213 L N 6.070 127.302 121.223 0.015 0.000 2.260 213 L HA 0.371 4.711 4.340 0.000 0.000 0.289 213 L C 0.070 176.947 176.870 0.011 0.000 1.057 213 L CA -0.436 54.422 54.840 0.030 0.000 0.811 213 L CB 0.500 42.626 42.059 0.111 0.000 1.184 213 L HN 0.461 nan 8.230 nan 0.000 0.429 214 V N 2.797 122.719 119.914 0.014 0.000 3.141 214 V HA 0.735 4.855 4.120 0.000 0.000 0.312 214 V C -2.705 173.453 176.094 0.106 0.000 1.157 214 V CA -2.599 59.719 62.300 0.030 0.000 1.041 214 V CB 2.082 33.936 31.823 0.051 0.000 1.071 214 V HN 0.438 nan 8.190 nan 0.000 0.441 215 P HA 0.228 nan 4.420 nan 0.000 0.272 215 P C 0.707 178.195 177.300 0.313 0.000 1.223 215 P CA -0.260 62.974 63.100 0.223 0.000 0.784 215 P CB 0.647 32.516 31.700 0.282 0.000 0.923 216 L N 3.206 124.579 121.223 0.250 0.000 2.010 216 L HA -0.272 4.068 4.340 0.000 0.000 0.219 216 L C 2.038 179.100 176.870 0.320 0.000 1.077 216 L CA 2.106 57.129 54.840 0.305 0.000 0.773 216 L CB -0.957 41.227 42.059 0.209 0.000 0.892 216 L HN 0.328 nan 8.230 nan 0.000 0.436 217 K N -1.184 119.341 120.400 0.207 0.000 2.059 217 K HA -0.247 4.073 4.320 0.000 0.000 0.212 217 K C 2.176 178.799 176.600 0.038 0.000 1.050 217 K CA 2.339 58.665 56.287 0.065 0.000 0.927 217 K CB -0.658 31.808 32.500 -0.056 0.000 0.714 217 K HN 0.453 nan 8.250 nan 0.000 0.447 218 Y N -0.640 119.751 120.300 0.151 0.000 2.314 218 Y HA -0.181 4.369 4.550 0.000 0.000 0.293 218 Y C 2.155 178.196 175.900 0.235 0.000 1.129 218 Y CA 0.937 59.131 58.100 0.156 0.000 1.201 218 Y CB -0.413 38.128 38.460 0.135 0.000 0.999 218 Y HN 0.042 nan 8.280 nan 0.000 0.541 219 F N 1.524 121.659 119.950 0.308 0.000 2.095 219 F HA -0.221 4.306 4.527 0.000 0.000 0.298 219 F C 1.927 177.941 175.800 0.357 0.000 1.104 219 F CA 1.784 59.983 58.000 0.331 0.000 1.232 219 F CB -0.561 38.593 39.000 0.256 0.000 0.987 219 F HN 0.077 nan 8.300 nan 0.000 0.475 220 E N 0.316 120.489 120.200 -0.046 0.000 2.038 220 E HA -0.243 4.107 4.350 0.000 0.000 0.195 220 E C 2.168 178.668 176.600 -0.166 0.000 1.000 220 E CA 1.762 58.059 56.400 -0.170 0.000 0.803 220 E CB -0.254 29.424 29.700 -0.037 0.000 0.750 220 E HN 0.432 nan 8.360 nan 0.000 0.448 221 K N 0.181 120.542 120.400 -0.064 0.000 2.063 221 K HA -0.214 4.106 4.320 0.000 0.000 0.208 221 K C 1.918 178.459 176.600 -0.098 0.000 1.048 221 K CA 1.587 57.833 56.287 -0.069 0.000 0.928 221 K CB -0.346 32.144 32.500 -0.017 0.000 0.713 221 K HN 0.254 nan 8.250 nan 0.000 0.442 222 W N 2.303 123.533 121.300 -0.117 0.000 2.335 222 W HA -0.232 4.428 4.660 0.000 0.000 0.311 222 W C 1.977 178.375 176.519 -0.202 0.000 1.213 222 W CA 2.010 59.279 57.345 -0.126 0.000 1.274 222 W CB -0.508 28.904 29.460 -0.080 0.000 1.148 222 W HN -0.064 nan 8.180 nan 0.000 0.498 223 S N 1.251 116.353 115.700 -0.996 0.000 2.359 223 S HA -0.309 4.161 4.470 0.000 0.000 0.222 223 S C 2.137 176.264 174.600 -0.788 0.000 1.038 223 S CA 2.189 59.665 58.200 -1.207 0.000 1.051 223 S CB -1.557 61.241 63.200 -0.670 0.000 0.944 223 S HN 0.506 nan 8.310 nan 0.000 0.433 224 A N 2.339 124.870 122.820 -0.482 0.000 1.859 224 A HA -0.202 4.118 4.320 0.000 0.000 0.218 224 A C 2.401 179.803 177.584 -0.303 0.000 1.209 224 A CA 2.714 54.566 52.037 -0.309 0.000 0.639 224 A CB -1.403 17.470 19.000 -0.211 0.000 0.835 224 A HN 0.706 nan 8.150 nan 0.000 0.450 225 S N -1.823 113.692 115.700 -0.308 0.000 2.537 225 S HA -0.044 4.426 4.470 0.000 0.000 0.240 225 S C 1.450 175.887 174.600 -0.273 0.000 0.981 225 S CA 1.606 59.666 58.200 -0.234 0.000 0.948 225 S CB -0.265 62.842 63.200 -0.155 0.000 0.759 225 S HN 0.378 nan 8.310 nan 0.000 0.531 226 M N 0.918 120.244 119.600 -0.458 0.000 2.428 226 M HA 0.457 4.937 4.480 0.000 0.000 0.239 226 M C 0.346 176.515 176.300 -0.218 0.000 1.121 226 M CA -0.245 54.821 55.300 -0.390 0.000 1.019 226 M CB -0.520 31.647 32.600 -0.722 0.000 1.485 226 M HN 0.263 nan 8.290 nan 0.000 0.484 227 L N 0.000 121.098 121.223 -0.209 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 227 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502