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 2eim_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 0.000 177.538 177.584 -0.076 0.000 1.274 2 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 2 A CB 0.000 18.877 19.000 -0.206 0.000 0.831 3 Y N -1.281 119.004 120.300 -0.026 0.000 2.598 3 Y HA 0.829 5.379 4.550 0.000 0.000 0.340 3 Y C -2.725 173.161 175.900 -0.024 0.000 1.038 3 Y CA -3.226 54.857 58.100 -0.028 0.000 1.100 3 Y CB -0.102 38.348 38.460 -0.018 0.000 1.281 3 Y HN 0.410 nan 8.280 nan 0.000 0.488 4 P HA 0.115 nan 4.420 nan 0.000 0.265 4 P C -0.477 176.869 177.300 0.077 0.000 1.193 4 P CA 0.597 63.731 63.100 0.056 0.000 0.765 4 P CB 0.216 31.954 31.700 0.063 0.000 0.823 5 M N -1.179 118.425 119.600 0.006 0.000 2.751 5 M HA -0.269 4.211 4.480 0.000 0.000 0.199 5 M C 0.256 176.550 176.300 -0.011 0.000 0.550 5 M CA 0.785 56.090 55.300 0.008 0.000 0.640 5 M CB -1.709 30.917 32.600 0.044 0.000 2.351 5 M HN 0.493 nan 8.290 nan 0.000 0.613 6 Q N 1.114 120.821 119.800 -0.155 0.000 2.337 6 Q HA 0.251 4.591 4.340 0.000 0.000 0.270 6 Q C 0.726 176.634 176.000 -0.154 0.000 1.002 6 Q CA 0.092 55.715 55.803 -0.299 0.000 0.888 6 Q CB 0.725 28.964 28.738 -0.831 0.000 1.222 6 Q HN 0.622 nan 8.270 nan 0.000 0.400 7 L N 2.551 123.731 121.223 -0.072 0.000 2.467 7 L HA 0.356 4.696 4.340 0.000 0.000 0.213 7 L C 1.106 177.924 176.870 -0.086 0.000 1.053 7 L CA 0.384 55.193 54.840 -0.050 0.000 0.847 7 L CB 0.037 42.104 42.059 0.013 0.000 1.075 7 L HN 0.730 nan 8.230 nan 0.000 0.479 8 G N -0.859 107.903 108.800 -0.063 0.000 3.008 8 G HA2 0.410 4.370 3.960 0.000 0.000 0.181 8 G HA3 0.410 4.370 3.960 0.000 0.000 0.181 8 G C -0.816 173.998 174.900 -0.143 0.000 1.309 8 G CA -0.632 44.395 45.100 -0.121 0.000 1.009 8 G HN -0.158 nan 8.290 nan 0.000 0.584 9 F N 0.754 120.654 119.950 -0.083 0.000 2.496 9 F HA 0.203 4.730 4.527 0.000 0.000 0.344 9 F C 1.369 177.153 175.800 -0.026 0.000 1.155 9 F CA -0.119 57.826 58.000 -0.092 0.000 1.302 9 F CB 0.732 39.660 39.000 -0.119 0.000 1.159 9 F HN 0.203 nan 8.300 nan 0.000 0.595 10 Q N 1.488 121.414 119.800 0.210 0.000 2.364 10 Q HA 0.014 4.354 4.340 0.000 0.000 0.267 10 Q C -0.852 175.240 176.000 0.153 0.000 0.999 10 Q CA -0.536 55.365 55.803 0.163 0.000 0.886 10 Q CB 0.390 29.201 28.738 0.121 0.000 1.243 10 Q HN 0.432 nan 8.270 nan 0.000 0.415 11 D N 1.433 121.937 120.400 0.174 0.000 2.531 11 D HA 0.057 4.697 4.640 0.000 0.000 0.239 11 D C -0.414 175.917 176.300 0.052 0.000 1.144 11 D CA 0.328 54.394 54.000 0.110 0.000 0.869 11 D CB 0.438 41.304 40.800 0.109 0.000 1.160 11 D HN 0.550 nan 8.370 nan 0.000 0.484 12 A N 2.936 125.752 122.820 -0.007 0.000 2.545 12 A HA 0.137 4.457 4.320 0.000 0.000 0.253 12 A C 1.298 178.845 177.584 -0.062 0.000 1.074 12 A CA 0.201 52.197 52.037 -0.067 0.000 0.760 12 A CB 0.170 19.107 19.000 -0.105 0.000 1.005 12 A HN 0.590 nan 8.150 nan 0.000 0.506 13 T N 1.497 115.979 114.554 -0.119 0.000 3.033 13 T HA 0.080 4.430 4.350 0.000 0.000 0.248 13 T C 1.229 175.813 174.700 -0.193 0.000 1.040 13 T CA 1.067 63.050 62.100 -0.195 0.000 1.133 13 T CB -0.110 68.479 68.868 -0.464 0.000 0.895 13 T HN 0.934 nan 8.240 nan 0.000 0.465 14 S N 1.039 116.635 115.700 -0.175 0.000 2.745 14 S HA 0.424 4.894 4.470 0.000 0.000 0.292 14 S C -2.329 172.212 174.600 -0.098 0.000 1.133 14 S CA -1.384 56.734 58.200 -0.136 0.000 0.998 14 S CB 1.426 64.544 63.200 -0.136 0.000 1.087 14 S HN -0.136 nan 8.310 nan 0.000 0.551 15 P HA 0.098 nan 4.420 nan 0.000 0.222 15 P C 1.353 178.620 177.300 -0.055 0.000 1.153 15 P CA 0.299 63.369 63.100 -0.050 0.000 0.798 15 P CB 0.038 31.719 31.700 -0.033 0.000 0.796 16 I N -0.951 119.578 120.570 -0.068 0.000 2.163 16 I HA -0.185 3.985 4.170 0.000 0.000 0.240 16 I C 2.094 178.150 176.117 -0.101 0.000 1.081 16 I CA 1.690 62.947 61.300 -0.071 0.000 1.353 16 I CB -1.103 36.855 38.000 -0.070 0.000 1.054 16 I HN 0.038 nan 8.210 nan 0.000 0.407 17 M N 1.053 120.575 119.600 -0.130 0.000 2.195 17 M HA -0.222 4.258 4.480 0.000 0.000 0.260 17 M C 1.969 178.151 176.300 -0.197 0.000 1.066 17 M CA 1.696 56.886 55.300 -0.184 0.000 1.089 17 M CB -0.567 31.923 32.600 -0.184 0.000 1.377 17 M HN 0.201 nan 8.290 nan 0.000 0.411 18 E N -0.773 119.335 120.200 -0.153 0.000 2.051 18 E HA -0.240 4.110 4.350 0.000 0.000 0.192 18 E C 1.978 178.443 176.600 -0.225 0.000 0.991 18 E CA 1.412 57.698 56.400 -0.191 0.000 0.799 18 E CB -0.234 29.408 29.700 -0.096 0.000 0.748 18 E HN 0.496 nan 8.360 nan 0.000 0.449 19 E N 1.016 121.169 120.200 -0.078 0.000 2.097 19 E HA -0.189 4.161 4.350 0.000 0.000 0.196 19 E C 1.962 178.585 176.600 0.038 0.000 1.000 19 E CA 1.110 57.521 56.400 0.017 0.000 0.804 19 E CB -0.165 29.540 29.700 0.007 0.000 0.740 19 E HN 0.201 nan 8.360 nan 0.000 0.454 20 L N -0.283 120.920 121.223 -0.033 0.000 2.093 20 L HA -0.130 4.210 4.340 0.000 0.000 0.208 20 L C 2.474 179.337 176.870 -0.010 0.000 1.085 20 L CA 0.623 55.475 54.840 0.019 0.000 0.755 20 L CB -0.452 41.523 42.059 -0.139 0.000 0.904 20 L HN 0.200 nan 8.230 nan 0.000 0.435 21 L N -0.771 120.346 121.223 -0.177 0.000 2.013 21 L HA -0.274 4.066 4.340 0.000 0.000 0.212 21 L C 2.895 179.800 176.870 0.057 0.000 1.073 21 L CA 1.329 56.101 54.840 -0.113 0.000 0.753 21 L CB -0.921 40.997 42.059 -0.236 0.000 0.890 21 L HN 0.393 nan 8.230 nan 0.000 0.432 22 H N -1.056 118.103 119.070 0.148 0.000 2.321 22 H HA -0.212 4.344 4.556 0.000 0.000 0.300 22 H C 2.049 177.515 175.328 0.230 0.000 1.087 22 H CA 1.664 57.809 56.048 0.162 0.000 1.319 22 H CB -0.789 29.043 29.762 0.117 0.000 1.379 22 H HN 0.318 nan 8.280 nan 0.000 0.501 23 F N 1.318 121.396 119.950 0.214 0.000 2.161 23 F HA -0.270 4.257 4.527 0.000 0.000 0.300 23 F C 2.890 178.840 175.800 0.250 0.000 1.089 23 F CA 1.619 59.742 58.000 0.204 0.000 1.282 23 F CB -0.103 38.979 39.000 0.137 0.000 1.010 23 F HN 0.262 nan 8.300 nan 0.000 0.485 24 H N -0.340 118.700 119.070 -0.050 0.000 2.462 24 H HA -0.115 4.441 4.556 0.000 0.000 0.292 24 H C 1.339 176.650 175.328 -0.028 0.000 1.049 24 H CA 1.607 57.596 56.048 -0.097 0.000 1.334 24 H CB -0.160 29.724 29.762 0.204 0.000 1.404 24 H HN 0.280 nan 8.280 nan 0.000 0.544 25 D N -0.227 120.192 120.400 0.031 0.000 2.117 25 D HA -0.130 4.510 4.640 0.000 0.000 0.198 25 D C 2.146 178.439 176.300 -0.012 0.000 0.982 25 D CA 1.257 55.264 54.000 0.011 0.000 0.828 25 D CB -0.506 40.400 40.800 0.177 0.000 0.967 25 D HN 0.546 nan 8.370 nan 0.000 0.464 26 H N 0.317 119.359 119.070 -0.048 0.000 2.321 26 H HA -0.069 4.487 4.556 0.000 0.000 0.300 26 H C 1.728 176.981 175.328 -0.124 0.000 1.087 26 H CA 2.489 58.518 56.048 -0.031 0.000 1.319 26 H CB -0.329 29.472 29.762 0.065 0.000 1.379 26 H HN -0.039 nan 8.280 nan 0.000 0.501 27 T N 0.976 115.298 114.554 -0.386 0.000 2.737 27 T HA -0.111 4.239 4.350 0.000 0.000 0.265 27 T C 2.010 176.467 174.700 -0.405 0.000 1.038 27 T CA 1.141 62.955 62.100 -0.477 0.000 1.144 27 T CB -0.475 68.056 68.868 -0.562 0.000 0.866 27 T HN 0.213 nan 8.240 nan 0.000 0.434 28 L N 0.965 121.904 121.223 -0.473 0.000 2.191 28 L HA 0.090 4.430 4.340 0.000 0.000 0.212 28 L C 2.260 178.941 176.870 -0.314 0.000 1.103 28 L CA 1.480 56.013 54.840 -0.513 0.000 0.769 28 L CB -0.674 40.989 42.059 -0.662 0.000 0.908 28 L HN 0.265 nan 8.230 nan 0.000 0.438 29 M N -1.142 118.383 119.600 -0.125 0.000 2.086 29 M HA -0.238 4.242 4.480 0.000 0.000 0.261 29 M C 2.181 178.487 176.300 0.010 0.000 1.067 29 M CA 2.039 57.373 55.300 0.055 0.000 1.116 29 M CB -0.166 32.443 32.600 0.014 0.000 1.348 29 M HN 0.296 nan 8.290 nan 0.000 0.407 30 I N -0.455 120.044 120.570 -0.119 0.000 2.163 30 I HA -0.301 3.869 4.170 0.000 0.000 0.243 30 I C 2.287 178.346 176.117 -0.097 0.000 1.085 30 I CA 1.261 62.492 61.300 -0.114 0.000 1.347 30 I CB -0.689 37.198 38.000 -0.188 0.000 1.044 30 I HN 0.168 nan 8.210 nan 0.000 0.408 31 V N 0.760 120.564 119.914 -0.184 0.000 2.332 31 V HA -0.315 3.805 4.120 0.000 0.000 0.248 31 V C 2.276 178.284 176.094 -0.144 0.000 1.055 31 V CA 2.129 64.300 62.300 -0.215 0.000 1.038 31 V CB -0.691 30.914 31.823 -0.365 0.000 0.651 31 V HN 0.281 nan 8.190 nan 0.000 0.450 32 F N -1.345 118.559 119.950 -0.077 0.000 2.102 32 F HA -0.181 4.346 4.527 0.000 0.000 0.298 32 F C 2.258 178.032 175.800 -0.042 0.000 1.105 32 F CA 0.892 58.859 58.000 -0.056 0.000 1.239 32 F CB -0.260 38.705 39.000 -0.058 0.000 0.991 32 F HN 0.104 nan 8.300 nan 0.000 0.474 33 L N 0.496 121.816 121.223 0.162 0.000 1.956 33 L HA -0.266 4.074 4.340 0.000 0.000 0.216 33 L C 2.336 179.242 176.870 0.060 0.000 1.073 33 L CA 1.901 56.789 54.840 0.080 0.000 0.762 33 L CB -1.341 40.743 42.059 0.041 0.000 0.889 33 L HN 0.142 nan 8.230 nan 0.000 0.433 34 I N -0.376 120.214 120.570 0.034 0.000 2.151 34 I HA -0.357 3.813 4.170 0.000 0.000 0.243 34 I C 2.627 178.761 176.117 0.029 0.000 1.080 34 I CA 1.691 63.004 61.300 0.022 0.000 1.339 34 I CB -0.453 37.543 38.000 -0.006 0.000 1.039 34 I HN 0.388 nan 8.210 nan 0.000 0.409 35 S N 0.261 115.980 115.700 0.032 0.000 2.419 35 S HA -0.154 4.316 4.470 0.000 0.000 0.233 35 S C 2.029 176.670 174.600 0.068 0.000 1.016 35 S CA 1.272 59.495 58.200 0.039 0.000 0.974 35 S CB -0.593 62.628 63.200 0.035 0.000 0.786 35 S HN 0.568 nan 8.310 nan 0.000 0.492 36 S N 1.657 117.410 115.700 0.088 0.000 2.421 36 S HA 0.148 4.618 4.470 0.000 0.000 0.224 36 S C 1.739 176.405 174.600 0.109 0.000 1.035 36 S CA 0.510 58.763 58.200 0.088 0.000 0.953 36 S CB -0.822 62.418 63.200 0.067 0.000 0.810 36 S HN 0.365 nan 8.310 nan 0.000 0.497 37 L N 2.265 123.545 121.223 0.096 0.000 1.970 37 L HA -0.036 4.304 4.340 0.000 0.000 0.212 37 L C 2.529 179.487 176.870 0.147 0.000 1.071 37 L CA 1.651 56.569 54.840 0.130 0.000 0.751 37 L CB -0.833 41.279 42.059 0.088 0.000 0.889 37 L HN 0.210 nan 8.230 nan 0.000 0.432 38 V N -0.394 119.567 119.914 0.078 0.000 2.282 38 V HA -0.318 3.802 4.120 0.000 0.000 0.249 38 V C 2.516 178.635 176.094 0.041 0.000 1.057 38 V CA 1.992 64.315 62.300 0.038 0.000 1.032 38 V CB -0.737 31.088 31.823 0.003 0.000 0.645 38 V HN 0.582 nan 8.190 nan 0.000 0.447 39 L N -0.722 120.538 121.223 0.062 0.000 2.079 39 L HA -0.220 4.120 4.340 0.000 0.000 0.210 39 L C 2.249 179.164 176.870 0.074 0.000 1.081 39 L CA 2.240 57.114 54.840 0.057 0.000 0.752 39 L CB -0.839 41.262 42.059 0.070 0.000 0.896 39 L HN 0.478 nan 8.230 nan 0.000 0.433 40 Y N 0.202 120.506 120.300 0.006 0.000 2.109 40 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 40 Y C 2.379 178.285 175.900 0.009 0.000 1.131 40 Y CA 2.055 60.159 58.100 0.008 0.000 1.121 40 Y CB -0.507 37.959 38.460 0.010 0.000 0.987 40 Y HN 0.183 nan 8.280 nan 0.000 0.495 41 I N 0.030 120.519 120.570 -0.136 0.000 2.236 41 I HA -0.390 3.780 4.170 0.000 0.000 0.249 41 I C 2.426 178.436 176.117 -0.178 0.000 1.102 41 I CA 1.774 62.963 61.300 -0.186 0.000 1.365 41 I CB -0.527 37.466 38.000 -0.012 0.000 1.051 41 I HN 0.318 nan 8.210 nan 0.000 0.420 42 I N 0.626 121.128 120.570 -0.114 0.000 2.142 42 I HA -0.327 3.843 4.170 0.000 0.000 0.240 42 I C 2.810 178.855 176.117 -0.120 0.000 1.078 42 I CA 1.951 63.197 61.300 -0.090 0.000 1.343 42 I CB -0.409 37.558 38.000 -0.054 0.000 1.046 42 I HN 0.346 nan 8.210 nan 0.000 0.405 43 S N 0.891 116.503 115.700 -0.147 0.000 2.419 43 S HA -0.205 4.265 4.470 0.000 0.000 0.235 43 S C 1.935 176.414 174.600 -0.202 0.000 1.019 43 S CA 1.026 59.139 58.200 -0.145 0.000 0.982 43 S CB -0.651 62.477 63.200 -0.119 0.000 0.789 43 S HN 0.352 nan 8.310 nan 0.000 0.490 44 L N 1.183 122.212 121.223 -0.324 0.000 2.044 44 L HA 0.153 4.493 4.340 0.000 0.000 0.205 44 L C 2.510 179.297 176.870 -0.139 0.000 1.075 44 L CA 1.712 56.379 54.840 -0.288 0.000 0.747 44 L CB -0.659 41.167 42.059 -0.389 0.000 0.903 44 L HN 0.241 nan 8.230 nan 0.000 0.435 45 M N -1.008 118.525 119.600 -0.112 0.000 2.279 45 M HA -0.133 4.347 4.480 0.000 0.000 0.264 45 M C 1.951 178.222 176.300 -0.047 0.000 1.062 45 M CA 1.465 56.729 55.300 -0.060 0.000 1.099 45 M CB -1.036 31.535 32.600 -0.048 0.000 1.394 45 M HN 0.262 nan 8.290 nan 0.000 0.426 46 L N -0.040 121.149 121.223 -0.057 0.000 2.607 46 L HA 0.054 4.394 4.340 0.000 0.000 0.228 46 L C 0.949 177.799 176.870 -0.033 0.000 1.123 46 L CA 0.222 55.038 54.840 -0.039 0.000 0.890 46 L CB -0.505 41.530 42.059 -0.039 0.000 1.103 46 L HN 0.284 nan 8.230 nan 0.000 0.468 47 T N -3.943 110.587 114.554 -0.040 0.000 3.275 47 T HA 0.210 4.560 4.350 0.000 0.000 0.265 47 T C 0.274 174.964 174.700 -0.016 0.000 0.978 47 T CA -0.286 61.798 62.100 -0.028 0.000 0.923 47 T CB 0.192 69.038 68.868 -0.036 0.000 1.126 47 T HN 0.039 nan 8.240 nan 0.000 0.538 48 T N 0.461 115.008 114.554 -0.012 0.000 3.097 48 T HA 0.336 4.686 4.350 0.000 0.000 0.332 48 T C 0.136 174.837 174.700 0.002 0.000 1.269 48 T CA -0.748 61.350 62.100 -0.003 0.000 1.076 48 T CB 1.309 70.177 68.868 -0.000 0.000 1.209 48 T HN -0.095 nan 8.240 nan 0.000 0.474 49 K N 2.865 123.268 120.400 0.004 0.000 2.365 49 K HA 0.231 4.551 4.320 0.000 0.000 0.197 49 K C 0.932 177.538 176.600 0.010 0.000 1.042 49 K CA 0.183 56.474 56.287 0.006 0.000 0.987 49 K CB -0.143 32.360 32.500 0.005 0.000 0.779 49 K HN 0.576 nan 8.250 nan 0.000 0.484 50 L N 2.514 123.745 121.223 0.013 0.000 2.490 50 L HA -0.015 4.325 4.340 0.000 0.000 0.274 50 L C 0.825 177.714 176.870 0.031 0.000 1.201 50 L CA 0.344 55.195 54.840 0.019 0.000 0.869 50 L CB 0.101 42.172 42.059 0.020 0.000 1.123 50 L HN 0.178 nan 8.230 nan 0.000 0.484 51 T N -0.944 113.634 114.554 0.040 0.000 2.901 51 T HA 0.471 4.821 4.350 0.000 0.000 0.293 51 T C -0.868 173.902 174.700 0.118 0.000 1.084 51 T CA -0.777 61.362 62.100 0.065 0.000 1.008 51 T CB 1.953 70.849 68.868 0.047 0.000 1.170 51 T HN 0.769 nan 8.240 nan 0.000 0.509 52 H N 0.374 119.447 119.070 0.004 0.000 3.243 52 H HA 0.340 4.896 4.556 0.000 0.000 0.330 52 H C 0.205 175.537 175.328 0.007 0.000 1.269 52 H CA -0.391 55.660 56.048 0.005 0.000 1.632 52 H CB 0.921 30.687 29.762 0.006 0.000 1.982 52 H HN 0.895 nan 8.280 nan 0.000 0.536 53 T N 0.693 115.376 114.554 0.216 0.000 3.069 53 T HA 0.128 4.478 4.350 0.000 0.000 0.252 53 T C 0.936 175.698 174.700 0.104 0.000 1.053 53 T CA 0.218 62.381 62.100 0.105 0.000 0.964 53 T CB 0.114 69.019 68.868 0.062 0.000 1.005 53 T HN 0.415 nan 8.240 nan 0.000 0.532 54 S N 1.321 117.144 115.700 0.206 0.000 2.641 54 S HA 0.345 4.815 4.470 0.000 0.000 0.261 54 S C 0.199 174.842 174.600 0.072 0.000 1.257 54 S CA -0.588 57.696 58.200 0.139 0.000 0.983 54 S CB 0.004 63.306 63.200 0.170 0.000 0.990 54 S HN 0.248 nan 8.310 nan 0.000 0.572 55 T N 2.329 116.916 114.554 0.054 0.000 2.817 55 T HA 0.223 4.573 4.350 0.000 0.000 0.295 55 T C -0.016 174.688 174.700 0.007 0.000 0.958 55 T CA 0.449 62.561 62.100 0.020 0.000 1.157 55 T CB -0.482 68.400 68.868 0.023 0.000 0.898 55 T HN 0.460 nan 8.240 nan 0.000 0.536 56 M N 3.057 122.631 119.600 -0.044 0.000 2.363 56 M HA 0.302 4.782 4.480 0.000 0.000 0.343 56 M C 0.356 176.641 176.300 -0.025 0.000 1.165 56 M CA -0.746 54.515 55.300 -0.065 0.000 1.046 56 M CB 1.221 33.739 32.600 -0.136 0.000 1.648 56 M HN 0.492 nan 8.290 nan 0.000 0.452 57 D N 1.295 121.683 120.400 -0.020 0.000 2.256 57 D HA 0.378 5.018 4.640 0.000 0.000 0.250 57 D C -0.070 176.209 176.300 -0.035 0.000 1.093 57 D CA 0.083 54.072 54.000 -0.018 0.000 0.882 57 D CB 1.816 42.607 40.800 -0.015 0.000 1.185 57 D HN 0.777 nan 8.370 nan 0.000 0.437 58 A N 3.550 126.356 122.820 -0.024 0.000 1.993 58 A HA -0.056 4.264 4.320 0.000 0.000 0.207 58 A C 1.342 178.885 177.584 -0.069 0.000 1.224 58 A CA 0.107 52.124 52.037 -0.035 0.000 0.749 58 A CB -0.014 19.005 19.000 0.032 0.000 0.884 58 A HN 0.500 nan 8.150 nan 0.000 0.467 59 Q N 1.149 120.923 119.800 -0.043 0.000 2.871 59 Q HA 0.093 4.433 4.340 0.000 0.000 0.218 59 Q C 0.044 175.998 176.000 -0.076 0.000 1.204 59 Q CA 1.263 57.038 55.803 -0.048 0.000 0.922 59 Q CB -0.684 28.040 28.738 -0.023 0.000 1.751 59 Q HN 0.773 nan 8.270 nan 0.000 0.476 60 E N -2.032 118.090 120.200 -0.130 0.000 2.094 60 E HA -0.028 4.322 4.350 0.000 0.000 0.254 60 E C 0.737 177.190 176.600 -0.246 0.000 1.086 60 E CA 0.297 56.608 56.400 -0.147 0.000 1.741 60 E CB -0.672 28.958 29.700 -0.117 0.000 3.572 60 E HN 0.051 nan 8.360 nan 0.000 0.995 61 V N 1.793 121.482 119.914 -0.375 0.000 2.809 61 V HA -0.085 4.035 4.120 0.000 0.000 0.256 61 V C 1.482 176.946 176.094 -1.049 0.000 1.080 61 V CA 1.998 63.891 62.300 -0.678 0.000 1.102 61 V CB -0.162 31.165 31.823 -0.827 0.000 0.705 61 V HN 0.289 nan 8.190 nan 0.000 0.475 62 E N -0.311 119.484 120.200 -0.674 0.000 2.204 62 E HA -0.149 4.201 4.350 0.000 0.000 0.194 62 E C 2.131 178.624 176.600 -0.180 0.000 0.989 62 E CA 1.663 57.817 56.400 -0.410 0.000 0.824 62 E CB -0.295 29.395 29.700 -0.015 0.000 0.756 62 E HN 0.623 nan 8.360 nan 0.000 0.477 63 T N 1.803 116.250 114.554 -0.179 0.000 2.777 63 T HA -0.094 4.256 4.350 0.000 0.000 0.266 63 T C 1.948 176.610 174.700 -0.063 0.000 1.040 63 T CA 0.547 62.600 62.100 -0.079 0.000 1.141 63 T CB 0.011 68.833 68.868 -0.076 0.000 0.868 63 T HN 0.020 nan 8.240 nan 0.000 0.444 64 I N 1.186 121.669 120.570 -0.146 0.000 2.113 64 I HA -0.091 4.079 4.170 0.000 0.000 0.238 64 I C 1.939 178.098 176.117 0.070 0.000 1.070 64 I CA 0.969 62.227 61.300 -0.071 0.000 1.332 64 I CB -1.382 36.536 38.000 -0.136 0.000 1.044 64 I HN 0.599 nan 8.210 nan 0.000 0.402 65 W N 0.496 121.800 121.300 0.007 0.000 3.468 65 W HA 0.272 4.932 4.660 0.000 0.000 0.327 65 W C 1.346 177.869 176.519 0.006 0.000 1.259 65 W CA 0.116 57.465 57.345 0.007 0.000 1.706 65 W CB -1.516 27.947 29.460 0.006 0.000 1.007 65 W HN -0.072 nan 8.180 nan 0.000 0.764 66 T N -0.662 114.046 114.554 0.256 0.000 3.115 66 T HA 0.093 4.443 4.350 0.000 0.000 0.256 66 T C 1.653 176.415 174.700 0.103 0.000 0.970 66 T CA 0.495 62.697 62.100 0.169 0.000 1.010 66 T CB -0.004 68.950 68.868 0.143 0.000 1.151 66 T HN -0.064 nan 8.240 nan 0.000 0.479 67 I N 1.818 122.437 120.570 0.081 0.000 2.286 67 I HA 0.037 4.207 4.170 0.000 0.000 0.245 67 I C 2.246 178.399 176.117 0.061 0.000 1.104 67 I CA 1.009 62.343 61.300 0.056 0.000 1.397 67 I CB -1.152 36.869 38.000 0.036 0.000 1.072 67 I HN 0.257 nan 8.210 nan 0.000 0.417 68 L N 1.060 122.328 121.223 0.075 0.000 1.989 68 L HA -0.138 4.202 4.340 0.000 0.000 0.211 68 L C -0.260 176.651 176.870 0.067 0.000 1.071 68 L CA 2.541 57.424 54.840 0.072 0.000 0.749 68 L CB -1.977 40.134 42.059 0.087 0.000 0.890 68 L HN 0.121 nan 8.230 nan 0.000 0.431 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 1.480 178.808 177.300 0.047 0.000 1.150 69 P CA 1.751 64.884 63.100 0.055 0.000 0.832 69 P CB -0.074 31.660 31.700 0.055 0.000 0.787 70 A N -0.862 121.990 122.820 0.052 0.000 1.940 70 A HA -0.197 4.123 4.320 0.000 0.000 0.219 70 A C 2.205 179.817 177.584 0.046 0.000 1.176 70 A CA 1.475 53.540 52.037 0.046 0.000 0.631 70 A CB -1.627 17.400 19.000 0.046 0.000 0.814 70 A HN 0.115 nan 8.150 nan 0.000 0.446 71 I N -0.479 120.119 120.570 0.047 0.000 2.163 71 I HA -0.241 3.929 4.170 0.000 0.000 0.240 71 I C 2.216 178.365 176.117 0.052 0.000 1.081 71 I CA 1.375 62.703 61.300 0.048 0.000 1.353 71 I CB -0.253 37.774 38.000 0.045 0.000 1.054 71 I HN 0.287 nan 8.210 nan 0.000 0.407 72 I N 0.361 120.959 120.570 0.047 0.000 2.335 72 I HA -0.321 3.849 4.170 0.000 0.000 0.251 72 I C 2.333 178.476 176.117 0.044 0.000 1.129 72 I CA 1.333 62.656 61.300 0.039 0.000 1.402 72 I CB -0.305 37.709 38.000 0.023 0.000 1.069 72 I HN 0.234 nan 8.210 nan 0.000 0.424 73 L N 0.140 121.391 121.223 0.047 0.000 2.027 73 L HA -0.174 4.166 4.340 0.000 0.000 0.206 73 L C 2.475 179.390 176.870 0.076 0.000 1.074 73 L CA 1.405 56.278 54.840 0.054 0.000 0.745 73 L CB -0.392 41.695 42.059 0.046 0.000 0.898 73 L HN 0.198 nan 8.230 nan 0.000 0.433 74 I N -0.558 120.054 120.570 0.070 0.000 2.454 74 I HA -0.271 3.899 4.170 0.000 0.000 0.254 74 I C 2.062 178.240 176.117 0.103 0.000 1.156 74 I CA 0.786 62.131 61.300 0.075 0.000 1.433 74 I CB -0.122 37.913 38.000 0.058 0.000 1.082 74 I HN 0.223 nan 8.210 nan 0.000 0.432 75 L N 0.078 121.372 121.223 0.119 0.000 2.552 75 L HA -0.005 4.335 4.340 0.000 0.000 0.227 75 L C 1.964 179.021 176.870 0.310 0.000 1.146 75 L CA 1.535 56.485 54.840 0.182 0.000 0.858 75 L CB -0.288 41.868 42.059 0.162 0.000 0.969 75 L HN 0.192 nan 8.230 nan 0.000 0.451 76 I N -2.387 118.329 120.570 0.244 0.000 3.445 76 I HA 0.035 4.205 4.170 0.000 0.000 0.288 76 I C 2.364 178.679 176.117 0.331 0.000 1.198 76 I CA 0.667 62.175 61.300 0.348 0.000 1.417 76 I CB -0.304 37.816 38.000 0.201 0.000 1.205 76 I HN 0.074 nan 8.210 nan 0.000 0.448 77 A N 1.489 124.423 122.820 0.189 0.000 1.902 77 A HA -0.164 4.156 4.320 0.000 0.000 0.217 77 A C 2.158 179.782 177.584 0.067 0.000 1.181 77 A CA 1.433 53.541 52.037 0.119 0.000 0.623 77 A CB -0.586 18.468 19.000 0.089 0.000 0.818 77 A HN 0.236 nan 8.150 nan 0.000 0.443 78 L N 0.273 121.540 121.223 0.073 0.000 1.955 78 L HA -0.123 4.217 4.340 0.000 0.000 0.213 78 L C -0.153 176.696 176.870 -0.034 0.000 1.072 78 L CA 2.573 57.429 54.840 0.027 0.000 0.755 78 L CB -2.102 39.979 42.059 0.036 0.000 0.888 78 L HN 0.282 nan 8.230 nan 0.000 0.432 79 P HA -0.118 nan 4.420 nan 0.000 0.220 79 P C 1.909 178.877 177.300 -0.554 0.000 1.148 79 P CA 1.447 64.432 63.100 -0.192 0.000 0.803 79 P CB 0.115 31.783 31.700 -0.054 0.000 0.782 80 S N -0.486 114.825 115.700 -0.647 0.000 2.368 80 S HA -0.050 4.420 4.470 0.000 0.000 0.224 80 S C 1.991 176.391 174.600 -0.334 0.000 1.029 80 S CA 0.720 58.439 58.200 -0.801 0.000 0.988 80 S CB -0.814 62.253 63.200 -0.223 0.000 0.838 80 S HN 0.018 nan 8.310 nan 0.000 0.462 81 L N 0.923 122.062 121.223 -0.140 0.000 2.131 81 L HA 0.041 4.381 4.340 0.000 0.000 0.206 81 L C 2.872 179.777 176.870 0.059 0.000 1.087 81 L CA 1.132 55.976 54.840 0.006 0.000 0.767 81 L CB -0.566 41.553 42.059 0.099 0.000 0.917 81 L HN 0.372 nan 8.230 nan 0.000 0.441 82 R N 1.109 121.597 120.500 -0.019 0.000 2.080 82 R HA -0.184 4.156 4.340 0.000 0.000 0.236 82 R C 2.260 178.547 176.300 -0.023 0.000 1.137 82 R CA 1.658 57.757 56.100 -0.002 0.000 0.943 82 R CB -0.242 30.030 30.300 -0.047 0.000 0.846 82 R HN 0.262 nan 8.270 nan 0.000 0.431 83 I N 1.061 121.559 120.570 -0.120 0.000 2.286 83 I HA -0.279 3.891 4.170 0.000 0.000 0.248 83 I C 2.416 178.469 176.117 -0.106 0.000 1.115 83 I CA 0.785 62.010 61.300 -0.124 0.000 1.392 83 I CB -0.286 37.588 38.000 -0.209 0.000 1.065 83 I HN 0.305 nan 8.210 nan 0.000 0.418 84 L N 0.169 121.311 121.223 -0.135 0.000 2.056 84 L HA -0.212 4.128 4.340 0.000 0.000 0.207 84 L C 2.307 179.022 176.870 -0.259 0.000 1.078 84 L CA 1.927 56.644 54.840 -0.205 0.000 0.749 84 L CB -0.676 41.218 42.059 -0.275 0.000 0.901 84 L HN 0.104 nan 8.230 nan 0.000 0.433 85 Y N -1.542 118.725 120.300 -0.055 0.000 2.457 85 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 85 Y C 2.472 178.348 175.900 -0.039 0.000 1.125 85 Y CA 1.236 59.312 58.100 -0.041 0.000 1.254 85 Y CB -0.108 38.329 38.460 -0.038 0.000 1.012 85 Y HN 0.221 nan 8.280 nan 0.000 0.555 86 M N -0.641 118.996 119.600 0.062 0.000 2.099 86 M HA -0.239 4.241 4.480 0.000 0.000 0.262 86 M C 1.946 178.242 176.300 -0.006 0.000 1.067 86 M CA 1.714 57.028 55.300 0.024 0.000 1.124 86 M CB -0.063 32.536 32.600 -0.002 0.000 1.353 86 M HN 0.290 nan 8.290 nan 0.000 0.410 87 M N -0.547 119.030 119.600 -0.038 0.000 2.202 87 M HA -0.240 4.240 4.480 0.000 0.000 0.262 87 M C 1.288 177.564 176.300 -0.040 0.000 1.063 87 M CA 1.662 56.933 55.300 -0.048 0.000 1.097 87 M CB -0.603 31.954 32.600 -0.071 0.000 1.382 87 M HN 0.241 nan 8.290 nan 0.000 0.413 88 D N 0.355 120.731 120.400 -0.040 0.000 2.323 88 D HA -0.018 4.622 4.640 0.000 0.000 0.209 88 D C 0.024 176.332 176.300 0.013 0.000 0.973 88 D CA 0.211 54.198 54.000 -0.021 0.000 0.874 88 D CB 0.233 41.014 40.800 -0.032 0.000 0.930 88 D HN 0.277 nan 8.370 nan 0.000 0.521 89 E N 0.345 120.559 120.200 0.023 0.000 2.568 89 E HA -0.039 4.311 4.350 0.000 0.000 0.262 89 E C 0.144 176.750 176.600 0.009 0.000 0.961 89 E CA 0.049 56.463 56.400 0.023 0.000 0.945 89 E CB 0.736 30.446 29.700 0.017 0.000 0.924 89 E HN 0.318 nan 8.360 nan 0.000 0.467 90 I N 3.805 124.381 120.570 0.010 0.000 2.668 90 I HA -0.133 4.037 4.170 0.000 0.000 0.285 90 I C 1.376 177.492 176.117 -0.001 0.000 1.168 90 I CA 0.530 61.832 61.300 0.003 0.000 1.424 90 I CB 0.008 38.010 38.000 0.005 0.000 1.377 90 I HN 0.588 nan 8.210 nan 0.000 0.560 91 N N 5.203 123.900 118.700 -0.005 0.000 2.193 91 N HA 0.015 4.755 4.740 0.000 0.000 0.210 91 N C -0.364 175.142 175.510 -0.006 0.000 1.215 91 N CA -0.308 52.738 53.050 -0.007 0.000 0.901 91 N CB 0.293 38.772 38.487 -0.013 0.000 1.060 91 N HN 0.583 nan 8.380 nan 0.000 0.508 92 N N 2.829 121.525 118.700 -0.005 0.000 2.498 92 N HA -0.073 4.667 4.740 0.000 0.000 0.297 92 N C -2.516 172.993 175.510 -0.002 0.000 1.338 92 N CA 0.538 53.586 53.050 -0.002 0.000 0.681 92 N CB -0.122 38.367 38.487 0.004 0.000 0.952 92 N HN 0.419 nan 8.380 nan 0.000 0.524 93 P HA 0.205 nan 4.420 nan 0.000 0.276 93 P C 0.105 177.411 177.300 0.009 0.000 1.252 93 P CA -0.304 62.791 63.100 -0.008 0.000 0.802 93 P CB 0.810 32.496 31.700 -0.023 0.000 1.035 94 S N -0.501 115.209 115.700 0.016 0.000 2.511 94 S HA 0.199 4.669 4.470 0.000 0.000 0.214 94 S C 0.499 175.145 174.600 0.077 0.000 0.997 94 S CA 0.053 58.285 58.200 0.052 0.000 0.908 94 S CB -0.245 62.986 63.200 0.052 0.000 0.803 94 S HN 0.435 nan 8.310 nan 0.000 0.504 95 L N 0.738 121.981 121.223 0.032 0.000 2.506 95 L HA 0.595 4.935 4.340 0.000 0.000 0.257 95 L C -1.647 175.210 176.870 -0.023 0.000 0.964 95 L CA 0.060 54.923 54.840 0.037 0.000 0.836 95 L CB 1.998 44.088 42.059 0.051 0.000 1.384 95 L HN -0.173 nan 8.230 nan 0.000 0.410 96 T N 3.159 117.689 114.554 -0.040 0.000 2.841 96 T HA 0.758 5.108 4.350 0.000 0.000 0.285 96 T C -1.237 173.393 174.700 -0.117 0.000 0.991 96 T CA -0.372 61.677 62.100 -0.085 0.000 0.966 96 T CB 1.483 70.299 68.868 -0.087 0.000 0.962 96 T HN 0.411 nan 8.240 nan 0.000 0.438 97 V N 4.081 123.874 119.914 -0.202 0.000 2.588 97 V HA 0.513 4.633 4.120 0.000 0.000 0.304 97 V C -0.268 175.635 176.094 -0.318 0.000 1.042 97 V CA -1.021 61.075 62.300 -0.340 0.000 0.877 97 V CB 2.163 33.666 31.823 -0.533 0.000 0.996 97 V HN 0.710 nan 8.190 nan 0.000 0.425 98 K N 1.551 121.785 120.400 -0.277 0.000 2.156 98 K HA 0.752 5.072 4.320 0.000 0.000 0.254 98 K C -0.502 175.930 176.600 -0.280 0.000 0.950 98 K CA -0.473 55.663 56.287 -0.251 0.000 0.849 98 K CB 2.043 34.446 32.500 -0.162 0.000 1.100 98 K HN 0.724 nan 8.250 nan 0.000 0.434 99 T N 1.892 116.229 114.554 -0.361 0.000 2.893 99 T HA 0.557 4.907 4.350 0.000 0.000 0.293 99 T C -1.352 173.168 174.700 -0.300 0.000 1.027 99 T CA -0.869 60.949 62.100 -0.470 0.000 0.988 99 T CB 0.720 69.116 68.868 -0.787 0.000 1.043 99 T HN 0.315 nan 8.240 nan 0.000 0.461 100 M N 3.448 122.899 119.600 -0.248 0.000 2.253 100 M HA 0.425 4.905 4.480 0.000 0.000 0.314 100 M C 0.584 176.657 176.300 -0.378 0.000 1.019 100 M CA -0.649 54.496 55.300 -0.258 0.000 0.932 100 M CB 1.167 33.601 32.600 -0.277 0.000 1.606 100 M HN 0.820 nan 8.290 nan 0.000 0.430 101 G N 3.103 111.614 108.800 -0.481 0.000 2.403 101 G HA2 0.518 4.478 3.960 0.000 0.000 0.259 101 G HA3 0.518 4.478 3.960 0.000 0.000 0.259 101 G C -0.600 173.444 174.900 -1.426 0.000 1.244 101 G CA -0.101 44.353 45.100 -1.077 0.000 0.849 101 G HN 0.765 nan 8.290 nan 0.000 0.532 102 H N 0.656 118.843 119.070 -1.471 0.000 3.012 102 H HA 0.257 4.813 4.556 0.000 0.000 0.367 102 H C -0.741 173.933 175.328 -1.089 0.000 1.211 102 H CA -0.588 54.762 56.048 -1.163 0.000 1.139 102 H CB 2.038 30.813 29.762 -1.644 0.000 1.838 102 H HN 0.440 nan 8.280 nan 0.000 0.550 103 Q N 1.481 120.864 119.800 -0.694 0.000 2.377 103 Q HA 0.131 4.471 4.340 0.000 0.000 0.249 103 Q C -0.753 174.867 176.000 -0.633 0.000 1.005 103 Q CA -0.146 54.925 55.803 -1.219 0.000 0.912 103 Q CB 1.214 28.987 28.738 -1.609 0.000 1.223 103 Q HN 0.378 nan 8.270 nan 0.000 0.459 104 W N 5.437 126.814 121.300 0.127 0.000 2.481 104 W HA 0.230 4.890 4.660 0.000 0.000 0.285 104 W C -1.003 175.532 176.519 0.027 0.000 1.017 104 W CA -0.569 56.790 57.345 0.023 0.000 1.499 104 W CB 0.498 30.059 29.460 0.168 0.000 1.381 104 W HN 0.588 nan 8.180 nan 0.000 0.390 105 Y N -0.641 119.500 120.300 -0.264 0.000 2.779 105 Y HA 0.648 5.198 4.550 0.000 0.000 0.340 105 Y C -1.916 173.680 175.900 -0.507 0.000 1.252 105 Y CA -2.343 55.504 58.100 -0.421 0.000 1.072 105 Y CB 0.743 38.636 38.460 -0.945 0.000 1.343 105 Y HN 0.006 nan 8.280 nan 0.000 0.450 106 W N 1.807 123.149 121.300 0.070 0.000 2.666 106 W HA 0.722 5.382 4.660 0.000 0.000 0.334 106 W C -0.549 175.892 176.519 -0.130 0.000 1.051 106 W CA -0.698 56.569 57.345 -0.129 0.000 1.224 106 W CB 2.319 31.692 29.460 -0.144 0.000 1.405 106 W HN 0.699 nan 8.180 nan 0.000 0.513 107 S N 1.809 117.486 115.700 -0.039 0.000 2.532 107 S HA 0.738 5.208 4.470 0.000 0.000 0.301 107 S C -1.414 172.827 174.600 -0.597 0.000 1.083 107 S CA -0.638 57.485 58.200 -0.128 0.000 1.025 107 S CB 1.102 64.384 63.200 0.136 0.000 1.056 107 S HN 0.384 nan 8.310 nan 0.000 0.494 108 Y N 0.241 120.381 120.300 -0.266 0.000 2.485 108 Y HA 0.587 5.137 4.550 0.000 0.000 0.345 108 Y C 0.010 175.803 175.900 -0.179 0.000 0.998 108 Y CA -0.865 57.048 58.100 -0.311 0.000 1.059 108 Y CB 2.101 40.308 38.460 -0.421 0.000 1.234 108 Y HN 0.703 nan 8.280 nan 0.000 0.461 109 E N 2.116 122.330 120.200 0.023 0.000 2.316 109 E HA 0.267 4.617 4.350 0.000 0.000 0.254 109 E C -1.924 174.747 176.600 0.118 0.000 0.902 109 E CA -0.608 55.863 56.400 0.118 0.000 0.801 109 E CB 1.266 30.987 29.700 0.035 0.000 1.270 109 E HN 0.556 nan 8.360 nan 0.000 0.414 110 Y N 1.556 121.945 120.300 0.149 0.000 2.504 110 Y HA 0.194 4.744 4.550 0.000 0.000 0.339 110 Y C 1.169 177.121 175.900 0.086 0.000 0.974 110 Y CA -0.651 57.541 58.100 0.153 0.000 1.232 110 Y CB 1.143 39.776 38.460 0.287 0.000 1.108 110 Y HN 0.453 nan 8.280 nan 0.000 0.509 111 T N -2.981 111.651 114.554 0.130 0.000 3.296 111 T HA 0.084 4.434 4.350 0.000 0.000 0.285 111 T C 0.630 175.300 174.700 -0.050 0.000 1.014 111 T CA -0.377 61.758 62.100 0.058 0.000 0.920 111 T CB 0.016 68.910 68.868 0.044 0.000 1.143 111 T HN 0.406 nan 8.240 nan 0.000 0.522 112 D N 1.516 121.808 120.400 -0.179 0.000 2.092 112 D HA -0.068 4.572 4.640 0.000 0.000 0.193 112 D C 0.993 177.035 176.300 -0.430 0.000 0.994 112 D CA 1.841 55.569 54.000 -0.454 0.000 0.828 112 D CB 0.067 40.309 40.800 -0.930 0.000 0.963 112 D HN 0.625 nan 8.370 nan 0.000 0.450 113 Y N -0.046 120.305 120.300 0.085 0.000 2.740 113 Y HA 0.264 4.814 4.550 0.000 0.000 0.257 113 Y C 1.181 177.108 175.900 0.045 0.000 1.064 113 Y CA -0.405 57.729 58.100 0.057 0.000 1.351 113 Y CB -0.252 38.240 38.460 0.053 0.000 1.439 113 Y HN -0.318 nan 8.280 nan 0.000 0.488 114 E N 1.314 121.658 120.200 0.240 0.000 2.283 114 E HA 0.132 4.482 4.350 0.000 0.000 0.267 114 E C -1.076 175.584 176.600 0.100 0.000 1.045 114 E CA -0.260 56.217 56.400 0.128 0.000 0.884 114 E CB 0.955 30.706 29.700 0.086 0.000 1.106 114 E HN 0.188 nan 8.360 nan 0.000 0.408 115 D N 1.212 121.655 120.400 0.071 0.000 2.741 115 D HA 0.152 4.792 4.640 0.000 0.000 0.233 115 D C -0.652 175.699 176.300 0.085 0.000 1.160 115 D CA -0.231 53.813 54.000 0.073 0.000 1.003 115 D CB -0.290 40.542 40.800 0.053 0.000 1.064 115 D HN 0.030 nan 8.370 nan 0.000 0.503 116 L N 1.539 122.833 121.223 0.118 0.000 2.350 116 L HA 0.640 4.980 4.340 0.000 0.000 0.275 116 L C -0.295 176.735 176.870 0.267 0.000 1.099 116 L CA -0.057 54.867 54.840 0.141 0.000 0.808 116 L CB 1.005 43.104 42.059 0.066 0.000 1.149 116 L HN 0.178 nan 8.230 nan 0.000 0.442 117 S N 3.879 119.765 115.700 0.309 0.000 2.580 117 S HA 0.784 5.254 4.470 0.000 0.000 0.281 117 S C -0.968 173.900 174.600 0.446 0.000 1.129 117 S CA -0.668 57.734 58.200 0.336 0.000 0.862 117 S CB 0.522 63.831 63.200 0.181 0.000 1.090 117 S HN 1.028 nan 8.310 nan 0.000 0.451 118 F N -0.801 119.295 119.950 0.244 0.000 2.779 118 F HA 0.820 5.347 4.527 0.000 0.000 0.316 118 F C -1.642 174.306 175.800 0.247 0.000 1.164 118 F CA -1.040 57.086 58.000 0.210 0.000 0.924 118 F CB 0.386 39.515 39.000 0.214 0.000 1.348 118 F HN 0.436 nan 8.300 nan 0.000 0.467 119 D N 0.778 121.377 120.400 0.330 0.000 2.181 119 D HA 0.442 5.082 4.640 0.000 0.000 0.248 119 D C -1.183 175.326 176.300 0.347 0.000 1.020 119 D CA -0.299 53.784 54.000 0.138 0.000 0.891 119 D CB 2.012 42.724 40.800 -0.146 0.000 1.187 119 D HN 0.588 nan 8.370 nan 0.000 0.443 120 S N 1.546 117.425 115.700 0.298 0.000 2.640 120 S HA 0.450 4.920 4.470 0.000 0.000 0.320 120 S C -1.472 173.296 174.600 0.279 0.000 1.097 120 S CA -0.559 57.915 58.200 0.457 0.000 1.092 120 S CB -0.074 63.566 63.200 0.734 0.000 0.988 120 S HN 0.235 nan 8.310 nan 0.000 0.470 121 Y N 2.565 123.058 120.300 0.321 0.000 2.509 121 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 121 Y C 0.436 176.497 175.900 0.267 0.000 1.038 121 Y CA -0.978 57.288 58.100 0.276 0.000 1.089 121 Y CB 1.627 40.182 38.460 0.158 0.000 1.241 121 Y HN 0.581 nan 8.280 nan 0.000 0.468 122 M N 4.055 123.934 119.600 0.464 0.000 2.219 122 M HA 0.254 4.734 4.480 0.000 0.000 0.353 122 M C -0.983 175.477 176.300 0.267 0.000 1.304 122 M CA -0.332 55.177 55.300 0.348 0.000 1.115 122 M CB 0.183 32.992 32.600 0.348 0.000 1.664 122 M HN 0.437 nan 8.290 nan 0.000 0.459 123 I N 7.930 128.630 120.570 0.216 0.000 2.505 123 I HA 0.169 4.339 4.170 0.000 0.000 0.287 123 I C -1.977 174.208 176.117 0.114 0.000 1.104 123 I CA -1.806 59.584 61.300 0.150 0.000 1.387 123 I CB -0.116 37.965 38.000 0.134 0.000 1.404 123 I HN 0.485 nan 8.210 nan 0.000 0.528 124 P HA 0.027 nan 4.420 nan 0.000 0.267 124 P C 1.034 178.351 177.300 0.028 0.000 1.201 124 P CA 0.240 63.356 63.100 0.028 0.000 0.775 124 P CB 0.524 32.226 31.700 0.003 0.000 0.854 125 T N 0.126 114.686 114.554 0.009 0.000 2.833 125 T HA -0.149 4.201 4.350 0.000 0.000 0.269 125 T C 1.740 176.447 174.700 0.011 0.000 1.054 125 T CA 2.058 64.168 62.100 0.016 0.000 1.135 125 T CB -0.594 68.278 68.868 0.005 0.000 0.869 125 T HN 0.585 nan 8.240 nan 0.000 0.466 126 S N 1.752 117.452 115.700 0.000 0.000 2.406 126 S HA -0.024 4.446 4.470 0.000 0.000 0.228 126 S C 1.450 176.055 174.600 0.009 0.000 1.020 126 S CA 0.590 58.790 58.200 0.000 0.000 0.965 126 S CB -0.280 62.915 63.200 -0.009 0.000 0.798 126 S HN 0.583 nan 8.310 nan 0.000 0.488 127 E N 1.037 121.246 120.200 0.015 0.000 2.368 127 E HA 0.297 4.647 4.350 0.000 0.000 0.188 127 E C -0.609 176.011 176.600 0.034 0.000 1.061 127 E CA -0.239 56.175 56.400 0.022 0.000 0.933 127 E CB 0.060 29.774 29.700 0.023 0.000 1.091 127 E HN 0.532 nan 8.360 nan 0.000 0.458 128 L N 1.803 123.047 121.223 0.034 0.000 2.305 128 L HA 0.251 4.591 4.340 0.000 0.000 0.281 128 L C 0.462 177.352 176.870 0.033 0.000 1.085 128 L CA -0.320 54.545 54.840 0.041 0.000 0.813 128 L CB 0.824 42.907 42.059 0.040 0.000 1.157 128 L HN -0.088 nan 8.230 nan 0.000 0.436 129 K N 3.793 124.215 120.400 0.038 0.000 2.205 129 K HA 0.305 4.625 4.320 0.000 0.000 0.279 129 K C -2.301 174.315 176.600 0.027 0.000 1.027 129 K CA -1.807 54.498 56.287 0.031 0.000 0.932 129 K CB 0.580 33.101 32.500 0.034 0.000 1.032 129 K HN 0.254 nan 8.250 nan 0.000 0.466 130 P HA -0.176 nan 4.420 nan 0.000 0.257 130 P C 0.596 177.906 177.300 0.015 0.000 1.153 130 P CA 1.439 64.548 63.100 0.015 0.000 0.762 130 P CB 0.178 31.886 31.700 0.012 0.000 0.743 131 G N 2.119 110.926 108.800 0.012 0.000 2.194 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 131 G C 0.084 174.990 174.900 0.011 0.000 0.987 131 G CA -0.411 44.694 45.100 0.009 0.000 0.635 131 G HN 0.536 nan 8.290 nan 0.000 0.520 132 E N 0.139 120.351 120.200 0.021 0.000 2.343 132 E HA 0.486 4.836 4.350 0.000 0.000 0.269 132 E C 0.341 176.949 176.600 0.013 0.000 1.047 132 E CA -0.526 55.892 56.400 0.031 0.000 0.874 132 E CB 0.978 30.710 29.700 0.054 0.000 1.033 132 E HN 0.315 nan 8.360 nan 0.000 0.409 133 L N 3.288 124.508 121.223 -0.005 0.000 2.325 133 L HA 0.210 4.550 4.340 0.000 0.000 0.284 133 L C 0.867 177.739 176.870 0.003 0.000 1.089 133 L CA -0.159 54.652 54.840 -0.047 0.000 0.836 133 L CB 0.091 42.037 42.059 -0.189 0.000 1.184 133 L HN 0.321 nan 8.230 nan 0.000 0.444 134 R N 3.982 124.489 120.500 0.013 0.000 2.537 134 R HA 0.031 4.371 4.340 0.000 0.000 0.281 134 R C 0.853 177.195 176.300 0.071 0.000 0.988 134 R CA 0.268 56.396 56.100 0.047 0.000 1.077 134 R CB 0.235 30.558 30.300 0.040 0.000 0.932 134 R HN 0.760 nan 8.270 nan 0.000 0.409 135 L N 2.221 123.523 121.223 0.132 0.000 5.279 135 L HA -0.378 3.962 4.340 0.000 0.000 0.428 135 L C 0.977 177.952 176.870 0.175 0.000 0.974 135 L CA 0.898 55.856 54.840 0.196 0.000 1.338 135 L CB -1.248 40.916 42.059 0.175 0.000 1.740 135 L HN 0.705 nan 8.230 nan 0.000 0.657 136 L N -0.692 120.613 121.223 0.136 0.000 2.388 136 L HA 0.161 4.501 4.340 0.000 0.000 0.209 136 L C 1.259 178.333 176.870 0.341 0.000 1.061 136 L CA 0.190 55.143 54.840 0.189 0.000 0.834 136 L CB 0.094 42.140 42.059 -0.022 0.000 1.029 136 L HN 0.123 nan 8.230 nan 0.000 0.473 137 E N 1.598 121.965 120.200 0.278 0.000 2.373 137 E HA 0.215 4.565 4.350 0.000 0.000 0.267 137 E C -0.337 176.418 176.600 0.257 0.000 1.032 137 E CA 0.034 56.608 56.400 0.291 0.000 0.889 137 E CB 1.644 31.468 29.700 0.206 0.000 0.984 137 E HN -0.027 nan 8.360 nan 0.000 0.425 138 V N -0.830 119.229 119.914 0.242 0.000 2.864 138 V HA 0.255 4.375 4.120 0.000 0.000 0.314 138 V C 0.832 177.066 176.094 0.233 0.000 1.073 138 V CA -0.799 61.661 62.300 0.267 0.000 0.956 138 V CB 1.885 33.891 31.823 0.305 0.000 1.023 138 V HN 0.550 nan 8.190 nan 0.000 0.435 139 D N 2.430 122.985 120.400 0.259 0.000 2.084 139 D HA -0.130 4.510 4.640 0.000 0.000 0.194 139 D C 0.279 176.707 176.300 0.213 0.000 0.990 139 D CA 1.452 55.581 54.000 0.215 0.000 0.826 139 D CB -0.553 40.377 40.800 0.217 0.000 0.971 139 D HN 0.610 nan 8.370 nan 0.000 0.453 140 N N 0.723 119.603 118.700 0.299 0.000 2.476 140 N HA 0.285 5.025 4.740 0.000 0.000 0.257 140 N C -0.420 175.326 175.510 0.393 0.000 0.970 140 N CA -0.442 52.798 53.050 0.317 0.000 0.938 140 N CB 1.573 40.311 38.487 0.419 0.000 1.144 140 N HN 0.139 nan 8.380 nan 0.000 0.500 141 R N 0.130 120.762 120.500 0.220 0.000 2.649 141 R HA 0.404 4.744 4.340 0.000 0.000 0.270 141 R C -0.044 176.340 176.300 0.139 0.000 1.105 141 R CA -0.591 55.577 56.100 0.113 0.000 1.193 141 R CB 0.756 31.035 30.300 -0.034 0.000 1.120 141 R HN 0.176 nan 8.270 nan 0.000 0.561 142 V N 2.895 122.794 119.914 -0.026 0.000 2.284 142 V HA 0.100 4.220 4.120 0.000 0.000 0.260 142 V C -0.019 176.019 176.094 -0.094 0.000 1.084 142 V CA -0.485 61.794 62.300 -0.034 0.000 0.894 142 V CB 0.800 32.455 31.823 -0.280 0.000 1.119 142 V HN 0.421 nan 8.190 nan 0.000 0.484 143 V N 7.326 127.044 119.914 -0.326 0.000 2.508 143 V HA 0.358 4.478 4.120 0.000 0.000 0.281 143 V C 0.070 176.106 176.094 -0.096 0.000 1.041 143 V CA 0.190 62.151 62.300 -0.564 0.000 1.016 143 V CB 0.787 31.585 31.823 -1.709 0.000 0.984 143 V HN 0.633 nan 8.190 nan 0.000 0.478 144 L N 6.781 127.938 121.223 -0.109 0.000 2.424 144 L HA 0.557 4.897 4.340 0.000 0.000 0.258 144 L C -2.671 174.029 176.870 -0.284 0.000 0.995 144 L CA -1.805 52.886 54.840 -0.248 0.000 0.821 144 L CB 3.162 45.132 42.059 -0.148 0.000 1.383 144 L HN 0.359 nan 8.230 nan 0.000 0.410 145 P HA 0.169 nan 4.420 nan 0.000 0.287 145 P C -0.652 176.571 177.300 -0.128 0.000 1.307 145 P CA -0.489 62.474 63.100 -0.229 0.000 0.777 145 P CB 0.859 32.396 31.700 -0.272 0.000 0.883 146 M N 1.051 120.614 119.600 -0.061 0.000 2.245 146 M HA 0.090 4.570 4.480 0.000 0.000 0.312 146 M C 0.400 176.678 176.300 -0.038 0.000 1.070 146 M CA 0.653 55.927 55.300 -0.043 0.000 1.162 146 M CB -0.471 32.122 32.600 -0.012 0.000 1.448 146 M HN 0.370 nan 8.290 nan 0.000 0.446 147 E N -1.022 119.154 120.200 -0.040 0.000 2.722 147 E HA -0.197 4.153 4.350 0.000 0.000 0.265 147 E C -0.975 175.608 176.600 -0.029 0.000 1.081 147 E CA 0.845 57.227 56.400 -0.030 0.000 0.781 147 E CB -1.461 28.232 29.700 -0.012 0.000 1.372 147 E HN 0.694 nan 8.360 nan 0.000 0.423 148 M N -0.217 119.356 119.600 -0.046 0.000 2.591 148 M HA 0.253 4.733 4.480 0.000 0.000 0.306 148 M C 0.033 176.303 176.300 -0.050 0.000 1.190 148 M CA -0.599 54.676 55.300 -0.041 0.000 0.889 148 M CB 2.151 34.720 32.600 -0.051 0.000 1.728 148 M HN -0.227 nan 8.290 nan 0.000 0.458 149 T N 3.611 118.144 114.554 -0.035 0.000 2.782 149 T HA 0.486 4.836 4.350 0.000 0.000 0.298 149 T C -0.080 174.595 174.700 -0.041 0.000 0.944 149 T CA -0.030 62.048 62.100 -0.036 0.000 1.001 149 T CB -0.663 68.191 68.868 -0.023 0.000 0.932 149 T HN 0.335 nan 8.240 nan 0.000 0.524 150 I N 2.787 123.323 120.570 -0.058 0.000 2.498 150 I HA 0.484 4.654 4.170 0.000 0.000 0.301 150 I C 0.587 176.662 176.117 -0.069 0.000 0.984 150 I CA -1.019 60.240 61.300 -0.069 0.000 1.204 150 I CB 1.521 39.464 38.000 -0.095 0.000 1.362 150 I HN 0.273 nan 8.210 nan 0.000 0.471 151 R N 6.200 126.652 120.500 -0.079 0.000 2.295 151 R HA 0.496 4.836 4.340 0.000 0.000 0.324 151 R C -1.182 175.037 176.300 -0.136 0.000 0.968 151 R CA -0.659 55.388 56.100 -0.088 0.000 0.837 151 R CB 0.907 31.163 30.300 -0.074 0.000 1.133 151 R HN 0.526 nan 8.270 nan 0.000 0.450 152 M N 5.762 125.270 119.600 -0.153 0.000 2.300 152 M HA 0.366 4.846 4.480 0.000 0.000 0.348 152 M C -0.804 175.362 176.300 -0.224 0.000 1.151 152 M CA -0.672 54.472 55.300 -0.259 0.000 1.046 152 M CB 1.541 33.937 32.600 -0.339 0.000 1.647 152 M HN 0.553 nan 8.290 nan 0.000 0.451 153 L N 3.748 124.817 121.223 -0.256 0.000 2.349 153 L HA 0.649 4.989 4.340 0.000 0.000 0.278 153 L C -0.758 175.972 176.870 -0.235 0.000 0.996 153 L CA -0.855 53.871 54.840 -0.190 0.000 0.825 153 L CB 1.900 43.870 42.059 -0.148 0.000 1.243 153 L HN 0.362 nan 8.230 nan 0.000 0.412 154 V N 1.709 121.518 119.914 -0.174 0.000 2.581 154 V HA 0.784 4.904 4.120 0.000 0.000 0.303 154 V C -0.089 175.961 176.094 -0.072 0.000 1.041 154 V CA -0.379 61.829 62.300 -0.153 0.000 0.907 154 V CB 1.762 33.535 31.823 -0.082 0.000 0.994 154 V HN 0.839 nan 8.190 nan 0.000 0.442 155 S N 1.597 117.261 115.700 -0.060 0.000 2.724 155 S HA 0.785 5.255 4.470 0.000 0.000 0.278 155 S C -1.111 173.448 174.600 -0.069 0.000 1.190 155 S CA 0.096 58.266 58.200 -0.050 0.000 0.860 155 S CB 1.922 65.077 63.200 -0.076 0.000 1.206 155 S HN 1.197 nan 8.310 nan 0.000 0.507 156 S N -0.457 115.179 115.700 -0.106 0.000 2.579 156 S HA 0.583 5.053 4.470 0.000 0.000 0.272 156 S C -1.098 173.368 174.600 -0.223 0.000 1.141 156 S CA -0.420 57.668 58.200 -0.187 0.000 0.843 156 S CB 1.755 64.940 63.200 -0.025 0.000 1.122 156 S HN 0.690 nan 8.310 nan 0.000 0.468 157 E N 0.829 120.824 120.200 -0.341 0.000 2.603 157 E HA 0.185 4.535 4.350 0.000 0.000 0.211 157 E C -0.677 175.838 176.600 -0.142 0.000 0.995 157 E CA 0.073 56.344 56.400 -0.214 0.000 0.990 157 E CB 0.514 30.104 29.700 -0.184 0.000 1.036 157 E HN 0.732 nan 8.360 nan 0.000 0.475 158 D N -1.182 119.133 120.400 -0.141 0.000 3.269 158 D HA -0.002 4.638 4.640 0.000 0.000 0.119 158 D C 0.771 177.000 176.300 -0.118 0.000 1.465 158 D CA -0.110 53.821 54.000 -0.114 0.000 1.424 158 D CB -0.164 40.554 40.800 -0.137 0.000 2.075 158 D HN -0.086 nan 8.370 nan 0.000 0.311 159 V N -0.540 119.275 119.914 -0.164 0.000 3.815 159 V HA 0.487 4.607 4.120 0.000 0.000 0.269 159 V C 0.423 176.330 176.094 -0.311 0.000 0.928 159 V CA -0.878 61.278 62.300 -0.240 0.000 0.912 159 V CB -0.344 31.299 31.823 -0.300 0.000 1.227 159 V HN 0.373 nan 8.190 nan 0.000 0.404 160 L N 1.367 122.371 121.223 -0.365 0.000 2.357 160 L HA 0.618 4.958 4.340 0.000 0.000 0.273 160 L C 0.058 176.598 176.870 -0.550 0.000 1.080 160 L CA -0.323 54.347 54.840 -0.284 0.000 0.803 160 L CB 0.797 42.763 42.059 -0.155 0.000 1.174 160 L HN 0.779 nan 8.230 nan 0.000 0.443 161 H N 0.520 119.580 119.070 -0.016 0.000 2.990 161 H HA 0.419 4.975 4.556 0.000 0.000 0.343 161 H C -1.314 174.156 175.328 0.237 0.000 1.270 161 H CA -0.734 55.343 56.048 0.048 0.000 1.118 161 H CB 2.287 31.921 29.762 -0.214 0.000 1.861 161 H HN 0.426 nan 8.280 nan 0.000 0.544 162 S N 0.406 116.437 115.700 0.552 0.000 2.619 162 S HA 0.198 4.668 4.470 0.000 0.000 0.280 162 S C -1.742 173.186 174.600 0.547 0.000 1.150 162 S CA -0.668 57.810 58.200 0.463 0.000 0.978 162 S CB 0.717 64.074 63.200 0.262 0.000 1.041 162 S HN 0.488 nan 8.310 nan 0.000 0.485 163 W N 5.552 126.956 121.300 0.174 0.000 2.481 163 W HA 0.631 5.291 4.660 0.000 0.000 0.320 163 W C -0.147 176.303 176.519 -0.115 0.000 1.209 163 W CA -0.090 57.119 57.345 -0.228 0.000 1.400 163 W CB 0.375 29.595 29.460 -0.400 0.000 1.361 163 W HN 0.789 nan 8.180 nan 0.000 0.456 164 A N 4.366 126.880 122.820 -0.510 0.000 2.386 164 A HA 0.828 5.148 4.320 0.000 0.000 0.311 164 A C -1.755 175.500 177.584 -0.548 0.000 1.068 164 A CA -0.736 51.063 52.037 -0.397 0.000 0.743 164 A CB 1.765 20.677 19.000 -0.146 0.000 1.258 164 A HN 0.329 nan 8.150 nan 0.000 0.429 165 V N 3.970 123.636 119.914 -0.413 0.000 2.501 165 V HA 0.245 4.365 4.120 0.000 0.000 0.277 165 V C -2.115 173.880 176.094 -0.165 0.000 1.004 165 V CA -0.851 61.259 62.300 -0.318 0.000 0.862 165 V CB 1.473 33.063 31.823 -0.388 0.000 1.035 165 V HN 0.746 nan 8.190 nan 0.000 0.448 166 P HA -0.143 nan 4.420 nan 0.000 0.214 166 P C 1.806 179.078 177.300 -0.048 0.000 1.163 166 P CA 1.833 64.909 63.100 -0.040 0.000 0.889 166 P CB 0.250 31.956 31.700 0.009 0.000 0.790 167 S N -0.456 115.238 115.700 -0.011 0.000 2.392 167 S HA -0.164 4.306 4.470 0.000 0.000 0.232 167 S C 1.741 176.269 174.600 -0.120 0.000 1.041 167 S CA 1.285 59.478 58.200 -0.012 0.000 1.026 167 S CB -1.189 62.078 63.200 0.113 0.000 0.845 167 S HN 0.148 nan 8.310 nan 0.000 0.465 168 L N 0.559 121.689 121.223 -0.155 0.000 2.567 168 L HA 0.259 4.599 4.340 0.000 0.000 0.225 168 L C 1.393 178.177 176.870 -0.143 0.000 1.119 168 L CA 0.215 54.947 54.840 -0.179 0.000 0.871 168 L CB -0.431 41.515 42.059 -0.187 0.000 1.036 168 L HN 0.508 nan 8.230 nan 0.000 0.459 169 G N 1.436 110.153 108.800 -0.138 0.000 2.289 169 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 169 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 169 G C -0.323 174.521 174.900 -0.093 0.000 1.089 169 G CA -0.070 44.950 45.100 -0.133 0.000 0.939 169 G HN 0.220 nan 8.290 nan 0.000 0.499 170 L N -0.664 120.503 121.223 -0.093 0.000 2.346 170 L HA 0.873 5.213 4.340 0.000 0.000 0.274 170 L C 0.225 177.056 176.870 -0.064 0.000 1.007 170 L CA -0.956 53.848 54.840 -0.060 0.000 0.818 170 L CB 2.477 44.502 42.059 -0.057 0.000 1.284 170 L HN 0.175 nan 8.230 nan 0.000 0.424 171 K N 1.642 122.043 120.400 0.002 0.000 2.579 171 K HA 0.354 4.674 4.320 0.000 0.000 0.283 171 K C -1.792 174.855 176.600 0.079 0.000 1.069 171 K CA -0.244 56.059 56.287 0.026 0.000 0.977 171 K CB 1.673 34.182 32.500 0.014 0.000 1.334 171 K HN 0.602 nan 8.250 nan 0.000 0.462 172 T N 2.598 117.238 114.554 0.144 0.000 2.879 172 T HA 0.241 4.591 4.350 0.000 0.000 0.290 172 T C -1.152 173.653 174.700 0.174 0.000 0.993 172 T CA -0.692 61.490 62.100 0.137 0.000 0.975 172 T CB 1.318 70.265 68.868 0.132 0.000 0.981 172 T HN 0.395 nan 8.240 nan 0.000 0.439 173 D N 2.423 122.901 120.400 0.129 0.000 2.414 173 D HA 0.400 5.040 4.640 0.000 0.000 0.242 173 D C -0.016 176.375 176.300 0.152 0.000 1.129 173 D CA -0.040 54.046 54.000 0.143 0.000 0.885 173 D CB 0.839 41.689 40.800 0.084 0.000 1.198 173 D HN 0.626 nan 8.370 nan 0.000 0.437 174 A N 3.193 126.137 122.820 0.207 0.000 2.444 174 A HA 0.453 4.773 4.320 0.000 0.000 0.332 174 A C -0.133 177.506 177.584 0.092 0.000 1.430 174 A CA -0.547 51.601 52.037 0.185 0.000 0.975 174 A CB -0.359 18.843 19.000 0.336 0.000 1.147 174 A HN 0.472 nan 8.150 nan 0.000 0.524 175 I N 4.754 125.346 120.570 0.037 0.000 2.354 175 I HA 0.330 4.500 4.170 0.000 0.000 0.292 175 I C -2.059 174.043 176.117 -0.025 0.000 0.989 175 I CA -2.265 59.034 61.300 -0.001 0.000 1.188 175 I CB 2.157 40.155 38.000 -0.004 0.000 1.342 175 I HN 0.409 nan 8.210 nan 0.000 0.457 176 P HA 0.117 nan 4.420 nan 0.000 0.271 176 P C 0.728 178.002 177.300 -0.043 0.000 1.220 176 P CA 0.386 63.453 63.100 -0.054 0.000 0.768 176 P CB 1.096 32.758 31.700 -0.064 0.000 0.848 177 G N 1.987 110.762 108.800 -0.043 0.000 2.175 177 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 177 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 177 G C 0.203 175.085 174.900 -0.031 0.000 0.982 177 G CA -0.131 44.949 45.100 -0.034 0.000 0.641 177 G HN 0.775 nan 8.290 nan 0.000 0.527 178 R N -0.685 119.796 120.500 -0.033 0.000 2.795 178 R HA 0.718 5.058 4.340 0.000 0.000 0.275 178 R C -1.644 174.635 176.300 -0.035 0.000 0.981 178 R CA -1.044 55.039 56.100 -0.029 0.000 0.917 178 R CB 1.189 31.477 30.300 -0.021 0.000 1.202 178 R HN 0.227 nan 8.270 nan 0.000 0.469 179 L N 3.808 125.010 121.223 -0.035 0.000 2.366 179 L HA 0.423 4.763 4.340 0.000 0.000 0.266 179 L C -1.325 175.520 176.870 -0.042 0.000 1.010 179 L CA -0.499 54.313 54.840 -0.046 0.000 0.879 179 L CB 1.051 43.082 42.059 -0.048 0.000 1.228 179 L HN 0.517 nan 8.230 nan 0.000 0.439 180 N N 3.476 122.152 118.700 -0.040 0.000 2.444 180 N HA 0.229 4.969 4.740 0.000 0.000 0.271 180 N C -0.524 174.958 175.510 -0.047 0.000 1.069 180 N CA -0.123 52.909 53.050 -0.030 0.000 0.965 180 N CB 1.537 40.021 38.487 -0.006 0.000 1.092 180 N HN 0.576 nan 8.380 nan 0.000 0.476 181 Q N 0.810 120.586 119.800 -0.041 0.000 2.222 181 Q HA 0.497 4.837 4.340 0.000 0.000 0.252 181 Q C -0.895 175.084 176.000 -0.035 0.000 0.926 181 Q CA -0.335 55.438 55.803 -0.050 0.000 0.899 181 Q CB 1.108 29.819 28.738 -0.045 0.000 1.250 181 Q HN 0.540 nan 8.270 nan 0.000 0.441 182 T N 1.219 115.748 114.554 -0.041 0.000 3.047 182 T HA 0.372 4.722 4.350 0.000 0.000 0.340 182 T C -1.345 173.338 174.700 -0.027 0.000 1.421 182 T CA -0.492 61.597 62.100 -0.017 0.000 1.090 182 T CB 1.355 70.239 68.868 0.025 0.000 1.292 182 T HN 0.724 nan 8.240 nan 0.000 0.480 183 T N 2.717 117.257 114.554 -0.023 0.000 2.859 183 T HA 0.764 5.114 4.350 0.000 0.000 0.281 183 T C -0.321 174.365 174.700 -0.022 0.000 1.005 183 T CA -0.842 61.240 62.100 -0.031 0.000 1.025 183 T CB 1.319 70.167 68.868 -0.034 0.000 0.977 183 T HN 0.683 nan 8.240 nan 0.000 0.458 184 L N 3.087 124.293 121.223 -0.029 0.000 2.341 184 L HA 0.855 5.195 4.340 0.000 0.000 0.267 184 L C -1.257 175.578 176.870 -0.058 0.000 1.009 184 L CA -1.187 53.634 54.840 -0.031 0.000 0.819 184 L CB 2.059 44.118 42.059 -0.000 0.000 1.323 184 L HN 0.771 nan 8.230 nan 0.000 0.425 185 M N 4.166 123.718 119.600 -0.080 0.000 2.422 185 M HA 0.143 4.623 4.480 0.000 0.000 0.200 185 M C -1.661 174.569 176.300 -0.117 0.000 0.964 185 M CA -0.052 55.197 55.300 -0.085 0.000 0.916 185 M CB 1.221 33.781 32.600 -0.066 0.000 2.643 185 M HN 0.624 nan 8.290 nan 0.000 0.429 186 S N 1.486 117.105 115.700 -0.134 0.000 2.475 186 S HA 0.461 4.931 4.470 0.000 0.000 0.281 186 S C 0.898 175.430 174.600 -0.114 0.000 1.198 186 S CA -0.101 57.991 58.200 -0.181 0.000 1.063 186 S CB 0.883 63.945 63.200 -0.229 0.000 0.972 186 S HN 0.677 nan 8.310 nan 0.000 0.486 187 S N 4.357 119.992 115.700 -0.108 0.000 2.561 187 S HA 0.178 4.648 4.470 0.000 0.000 0.225 187 S C 0.491 175.074 174.600 -0.027 0.000 0.977 187 S CA 0.446 58.612 58.200 -0.056 0.000 0.926 187 S CB -0.029 63.143 63.200 -0.047 0.000 0.769 187 S HN 0.676 nan 8.310 nan 0.000 0.533 188 R N 0.627 121.114 120.500 -0.022 0.000 2.774 188 R HA 0.410 4.750 4.340 0.000 0.000 0.272 188 R C -3.132 173.235 176.300 0.112 0.000 1.000 188 R CA -2.032 54.096 56.100 0.047 0.000 0.906 188 R CB 1.353 31.710 30.300 0.095 0.000 1.227 188 R HN -0.003 nan 8.270 nan 0.000 0.468 189 P HA 0.435 nan 4.420 nan 0.000 0.278 189 P C -0.199 177.164 177.300 0.105 0.000 1.258 189 P CA -0.037 63.112 63.100 0.082 0.000 0.811 189 P CB 1.522 33.223 31.700 0.000 0.000 1.063 190 G N -0.333 108.475 108.800 0.013 0.000 2.334 190 G HA2 0.093 4.053 3.960 0.000 0.000 0.315 190 G HA3 0.093 4.053 3.960 0.000 0.000 0.315 190 G C -1.878 172.789 174.900 -0.388 0.000 1.284 190 G CA -0.884 44.102 45.100 -0.190 0.000 0.985 190 G HN 0.476 nan 8.290 nan 0.000 0.504 191 L N 0.297 121.172 121.223 -0.580 0.000 2.282 191 L HA 0.634 4.974 4.340 0.000 0.000 0.288 191 L C -0.919 175.402 176.870 -0.915 0.000 1.033 191 L CA -0.706 53.795 54.840 -0.564 0.000 0.807 191 L CB 1.350 43.245 42.059 -0.275 0.000 1.209 191 L HN 0.551 nan 8.230 nan 0.000 0.423 192 Y N 2.061 122.236 120.300 -0.210 0.000 2.338 192 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 192 Y C -0.442 175.297 175.900 -0.268 0.000 0.968 192 Y CA -0.661 57.363 58.100 -0.127 0.000 1.123 192 Y CB 1.418 39.815 38.460 -0.105 0.000 1.165 192 Y HN 0.336 nan 8.280 nan 0.000 0.452 193 Y N 1.089 121.408 120.300 0.032 0.000 2.458 193 Y HA 0.826 5.376 4.550 0.000 0.000 0.322 193 Y C 0.812 176.668 175.900 -0.073 0.000 1.259 193 Y CA -0.645 57.443 58.100 -0.020 0.000 1.302 193 Y CB 1.956 40.409 38.460 -0.013 0.000 1.314 193 Y HN 0.693 nan 8.280 nan 0.000 0.509 194 G N 0.282 109.117 108.800 0.058 0.000 2.523 194 G HA2 0.547 4.507 3.960 0.000 0.000 0.291 194 G HA3 0.547 4.507 3.960 0.000 0.000 0.291 194 G C -2.147 172.737 174.900 -0.028 0.000 1.450 194 G CA -0.940 44.112 45.100 -0.081 0.000 0.790 194 G HN 0.453 nan 8.290 nan 0.000 0.496 195 Q N -1.109 118.670 119.800 -0.034 0.000 2.456 195 Q HA 0.483 4.823 4.340 0.000 0.000 0.283 195 Q C -0.642 175.435 176.000 0.129 0.000 1.084 195 Q CA -0.769 55.067 55.803 0.055 0.000 0.801 195 Q CB 3.040 31.775 28.738 -0.005 0.000 1.434 195 Q HN 0.766 nan 8.270 nan 0.000 0.419 196 C N 1.024 120.486 119.300 0.269 0.000 2.638 196 C HA 0.138 4.598 4.460 0.000 0.000 0.410 196 C C 0.801 175.965 174.990 0.291 0.000 1.404 196 C CA 0.285 59.570 59.018 0.445 0.000 1.651 196 C CB -0.754 27.250 27.740 0.440 0.000 2.495 196 C HN 0.753 nan 8.230 nan 0.000 0.606 197 S N 3.451 119.352 115.700 0.334 0.000 2.552 197 S HA 0.262 4.732 4.470 0.000 0.000 0.246 197 S C -0.395 174.364 174.600 0.266 0.000 1.019 197 S CA 0.063 58.419 58.200 0.259 0.000 1.045 197 S CB -0.468 62.822 63.200 0.150 0.000 0.784 197 S HN 0.864 nan 8.310 nan 0.000 0.453 198 E N 1.187 121.590 120.200 0.339 0.000 2.406 198 E HA 0.252 4.602 4.350 0.000 0.000 0.297 198 E C -0.820 175.632 176.600 -0.246 0.000 0.917 198 E CA -0.372 56.070 56.400 0.069 0.000 0.795 198 E CB 0.764 30.495 29.700 0.052 0.000 1.285 198 E HN 0.255 nan 8.360 nan 0.000 0.400 199 I N 4.965 125.153 120.570 -0.638 0.000 2.919 199 I HA -0.103 4.067 4.170 0.000 0.000 0.299 199 I C 0.568 176.433 176.117 -0.420 0.000 1.221 199 I CA 0.686 61.402 61.300 -0.972 0.000 1.424 199 I CB 0.140 37.842 38.000 -0.498 0.000 1.358 199 I HN 0.855 nan 8.210 nan 0.000 0.551 200 C N 4.764 123.925 119.300 -0.231 0.000 3.525 200 C HA 0.798 5.258 4.460 0.000 0.000 0.289 200 C C 0.637 175.809 174.990 0.304 0.000 1.496 200 C CA 0.023 59.002 59.018 -0.065 0.000 1.804 200 C CB -1.055 26.592 27.740 -0.155 0.000 2.708 200 C HN 1.155 nan 8.230 nan 0.000 0.642 201 G N 1.065 110.033 108.800 0.279 0.000 2.316 201 G HA2 0.139 4.099 3.960 0.000 0.000 0.349 201 G HA3 0.139 4.099 3.960 0.000 0.000 0.349 201 G C 0.416 175.361 174.900 0.074 0.000 1.274 201 G CA -0.009 45.323 45.100 0.387 0.000 1.018 201 G HN 0.373 nan 8.290 nan 0.000 0.486 202 S N 0.312 115.912 115.700 -0.166 0.000 2.389 202 S HA -0.173 4.297 4.470 0.000 0.000 0.231 202 S C 1.443 175.761 174.600 -0.470 0.000 1.052 202 S CA 1.887 59.865 58.200 -0.370 0.000 1.053 202 S CB -0.210 62.718 63.200 -0.453 0.000 0.886 202 S HN 0.620 nan 8.310 nan 0.000 0.456 203 N N 0.349 118.400 118.700 -1.081 0.000 2.321 203 N HA 0.124 4.864 4.740 0.000 0.000 0.242 203 N C 0.759 176.147 175.510 -0.204 0.000 1.141 203 N CA 0.026 52.740 53.050 -0.560 0.000 0.864 203 N CB 0.193 38.332 38.487 -0.580 0.000 1.100 203 N HN 0.536 nan 8.380 nan 0.000 0.510 204 H N 1.559 120.520 119.070 -0.182 0.000 2.390 204 H HA -0.085 4.471 4.556 0.000 0.000 0.298 204 H C 1.403 176.691 175.328 -0.066 0.000 1.106 204 H CA 2.210 58.279 56.048 0.035 0.000 1.297 204 H CB 0.116 29.896 29.762 0.029 0.000 1.375 204 H HN 0.090 nan 8.280 nan 0.000 0.509 205 S N -1.036 114.404 115.700 -0.433 0.000 2.607 205 S HA 0.023 4.493 4.470 0.000 0.000 0.224 205 S C 0.318 174.364 174.600 -0.923 0.000 0.969 205 S CA 0.192 57.909 58.200 -0.805 0.000 0.927 205 S CB -0.185 62.455 63.200 -0.933 0.000 0.772 205 S HN 0.391 nan 8.310 nan 0.000 0.533 206 F N 2.074 122.023 119.950 -0.001 0.000 2.818 206 F HA 0.469 4.996 4.527 0.000 0.000 0.369 206 F C 0.314 176.215 175.800 0.169 0.000 1.327 206 F CA -0.791 57.252 58.000 0.071 0.000 1.211 206 F CB 0.142 39.170 39.000 0.047 0.000 1.036 206 F HN 0.122 nan 8.300 nan 0.000 0.510 207 M N 0.365 120.136 119.600 0.285 0.000 3.053 207 M HA 0.479 4.959 4.480 0.000 0.000 0.293 207 M C -3.195 173.393 176.300 0.481 0.000 1.470 207 M CA -1.617 53.887 55.300 0.340 0.000 0.582 207 M CB 0.668 33.386 32.600 0.196 0.000 1.435 207 M HN -0.251 nan 8.290 nan 0.000 0.451 208 P HA 0.323 nan 4.420 nan 0.000 0.272 208 P C -0.674 176.855 177.300 0.382 0.000 1.254 208 P CA 0.088 63.402 63.100 0.357 0.000 0.795 208 P CB 1.271 33.143 31.700 0.287 0.000 1.022 209 I N -0.582 120.072 120.570 0.139 0.000 2.499 209 I HA 0.284 4.454 4.170 0.000 0.000 0.288 209 I C -0.645 175.428 176.117 -0.074 0.000 1.048 209 I CA -0.845 60.442 61.300 -0.022 0.000 1.062 209 I CB 2.283 40.022 38.000 -0.436 0.000 1.238 209 I HN -0.042 nan 8.210 nan 0.000 0.426 210 V N 6.926 126.792 119.914 -0.081 0.000 2.483 210 V HA 0.462 4.582 4.120 0.000 0.000 0.297 210 V C -0.295 175.671 176.094 -0.212 0.000 1.027 210 V CA -0.571 61.557 62.300 -0.288 0.000 0.855 210 V CB 1.942 33.563 31.823 -0.336 0.000 0.995 210 V HN 0.452 nan 8.190 nan 0.000 0.424 211 L N 3.913 125.004 121.223 -0.219 0.000 2.282 211 L HA 0.615 4.955 4.340 0.000 0.000 0.288 211 L C 0.052 176.855 176.870 -0.112 0.000 1.033 211 L CA -0.326 54.454 54.840 -0.100 0.000 0.807 211 L CB 1.828 43.893 42.059 0.010 0.000 1.209 211 L HN 0.693 nan 8.230 nan 0.000 0.423 212 E N 4.160 124.285 120.200 -0.125 0.000 2.102 212 E HA 0.317 4.667 4.350 0.000 0.000 0.263 212 E C -1.258 175.281 176.600 -0.102 0.000 0.894 212 E CA -0.670 55.643 56.400 -0.145 0.000 0.746 212 E CB 1.011 30.585 29.700 -0.210 0.000 1.129 212 E HN 0.402 nan 8.360 nan 0.000 0.416 213 L N 6.103 127.313 121.223 -0.022 0.000 2.257 213 L HA 0.397 4.737 4.340 0.000 0.000 0.290 213 L C 0.016 176.868 176.870 -0.030 0.000 1.044 213 L CA -0.491 54.350 54.840 0.002 0.000 0.810 213 L CB 0.594 42.718 42.059 0.109 0.000 1.193 213 L HN 0.438 nan 8.230 nan 0.000 0.425 214 V N 2.591 122.481 119.914 -0.040 0.000 3.141 214 V HA 0.715 4.835 4.120 0.000 0.000 0.312 214 V C -2.711 173.394 176.094 0.018 0.000 1.157 214 V CA -2.685 59.588 62.300 -0.045 0.000 1.041 214 V CB 1.969 33.756 31.823 -0.061 0.000 1.071 214 V HN 0.442 nan 8.190 nan 0.000 0.441 215 P HA 0.190 nan 4.420 nan 0.000 0.269 215 P C 0.759 178.185 177.300 0.209 0.000 1.209 215 P CA -0.138 63.029 63.100 0.113 0.000 0.776 215 P CB 0.654 32.445 31.700 0.152 0.000 0.876 216 L N 3.969 125.298 121.223 0.177 0.000 2.021 216 L HA -0.274 4.066 4.340 0.000 0.000 0.215 216 L C 1.981 179.033 176.870 0.303 0.000 1.074 216 L CA 2.135 57.120 54.840 0.242 0.000 0.760 216 L CB -0.812 41.352 42.059 0.176 0.000 0.889 216 L HN 0.233 nan 8.230 nan 0.000 0.433 217 K N -0.680 119.859 120.400 0.231 0.000 2.059 217 K HA -0.244 4.076 4.320 0.000 0.000 0.212 217 K C 2.174 178.873 176.600 0.164 0.000 1.050 217 K CA 2.398 58.778 56.287 0.154 0.000 0.927 217 K CB -0.864 31.683 32.500 0.078 0.000 0.714 217 K HN 0.523 nan 8.250 nan 0.000 0.447 218 Y N -0.726 119.648 120.300 0.124 0.000 2.421 218 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 218 Y C 2.102 178.118 175.900 0.194 0.000 1.136 218 Y CA 0.731 58.906 58.100 0.126 0.000 1.255 218 Y CB -0.233 38.286 38.460 0.097 0.000 0.991 218 Y HN 0.048 nan 8.280 nan 0.000 0.552 219 F N 1.222 121.324 119.950 0.254 0.000 2.163 219 F HA -0.129 4.398 4.527 0.000 0.000 0.297 219 F C 1.883 177.845 175.800 0.270 0.000 1.094 219 F CA 1.568 59.708 58.000 0.233 0.000 1.290 219 F CB -0.357 38.745 39.000 0.169 0.000 1.017 219 F HN -0.011 nan 8.300 nan 0.000 0.483 220 E N 0.277 120.483 120.200 0.010 0.000 2.072 220 E HA -0.191 4.159 4.350 0.000 0.000 0.191 220 E C 2.131 178.648 176.600 -0.140 0.000 0.985 220 E CA 1.338 57.646 56.400 -0.153 0.000 0.801 220 E CB -0.159 29.531 29.700 -0.016 0.000 0.750 220 E HN 0.414 nan 8.360 nan 0.000 0.452 221 K N -0.046 120.328 120.400 -0.044 0.000 2.097 221 K HA -0.166 4.154 4.320 0.000 0.000 0.205 221 K C 1.833 178.404 176.600 -0.048 0.000 1.050 221 K CA 1.119 57.371 56.287 -0.058 0.000 0.938 221 K CB -0.191 32.276 32.500 -0.056 0.000 0.718 221 K HN 0.221 nan 8.250 nan 0.000 0.442 222 W N 1.903 123.109 121.300 -0.158 0.000 2.358 222 W HA -0.193 4.467 4.660 0.000 0.000 0.303 222 W C 2.044 178.394 176.519 -0.281 0.000 1.208 222 W CA 1.700 58.942 57.345 -0.172 0.000 1.274 222 W CB -0.259 29.135 29.460 -0.110 0.000 1.138 222 W HN -0.107 nan 8.180 nan 0.000 0.515 223 S N 0.713 116.177 115.700 -0.393 0.000 2.353 223 S HA -0.234 4.236 4.470 0.000 0.000 0.222 223 S C 2.078 176.383 174.600 -0.491 0.000 1.035 223 S CA 1.842 59.671 58.200 -0.618 0.000 1.025 223 S CB -1.275 61.579 63.200 -0.578 0.000 0.902 223 S HN 0.426 nan 8.310 nan 0.000 0.440 224 A N 2.021 124.648 122.820 -0.322 0.000 1.865 224 A HA -0.167 4.153 4.320 0.000 0.000 0.217 224 A C 2.394 179.819 177.584 -0.266 0.000 1.191 224 A CA 2.387 54.282 52.037 -0.237 0.000 0.623 224 A CB -1.267 17.633 19.000 -0.167 0.000 0.826 224 A HN 0.661 nan 8.150 nan 0.000 0.444 225 S N -1.563 113.961 115.700 -0.293 0.000 2.440 225 S HA -0.147 4.323 4.470 0.000 0.000 0.238 225 S C 1.683 176.060 174.600 -0.372 0.000 1.010 225 S CA 1.856 59.889 58.200 -0.279 0.000 0.972 225 S CB -0.369 62.683 63.200 -0.247 0.000 0.774 225 S HN 0.366 nan 8.310 nan 0.000 0.501 226 M N 0.851 120.108 119.600 -0.573 0.000 2.556 226 M HA 0.441 4.921 4.480 0.000 0.000 0.245 226 M C 0.498 176.569 176.300 -0.381 0.000 1.128 226 M CA 0.056 54.974 55.300 -0.638 0.000 1.069 226 M CB -0.445 31.441 32.600 -1.191 0.000 1.469 226 M HN 0.304 nan 8.290 nan 0.000 0.494 227 L N 0.000 121.052 121.223 -0.285 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 227 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502