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 2z55_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAGFDLLNDG RPETLWLGIG TLLMLIGTFY FIARGWGVTD KEAREYYAIT DATA SEQUENCE ILVPGIASAA YLAMFFGIGV TEVELASGTV LDIYYARYAD WLFTTPLLLL DATA SEQUENCE DLALLAKVDR VTIGTLIGVD ALMIVTGLIG ALSKTPLARY TWWLFSTIAF DATA SEQUENCE LFVLYYLLTS LRSAAAKRSE EVRSTFNTLT ALVAVLWTAY PILWIVGTEG DATA SEQUENCE AGVVGLGIET LAFMVLDVTA KVGFGFVLLR SRAILGETEA PE 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.079 176.000 0.132 0.000 1.003 1 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 1 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 2 A N 0.180 123.115 122.820 0.191 0.000 1.594 2 A HA 0.837 5.255 4.320 0.163 0.000 0.200 2 A C 0.735 178.509 177.584 0.317 0.000 1.674 2 A CA 1.383 53.553 52.037 0.222 0.000 1.272 2 A CB 0.303 19.363 19.000 0.099 0.000 1.157 2 A HN 1.441 nan 8.150 nan 0.000 0.486 3 G N -1.003 107.868 108.800 0.118 0.000 2.181 3 G HA2 0.313 4.371 3.960 0.163 0.000 0.098 3 G HA3 0.313 4.371 3.960 0.163 0.000 0.098 3 G C -0.990 173.848 174.900 -0.102 0.000 1.237 3 G CA 0.049 45.039 45.100 -0.184 0.000 1.238 3 G HN 1.354 nan 8.290 nan 0.000 0.468 4 F N 1.404 121.137 119.950 -0.362 0.000 2.569 4 F HA 0.639 5.263 4.527 0.162 0.000 0.312 4 F C -1.125 174.580 175.800 -0.159 0.000 1.109 4 F CA -0.686 57.187 58.000 -0.212 0.000 0.919 4 F CB 2.420 41.296 39.000 -0.207 0.000 1.211 4 F HN 0.365 nan 8.300 nan 0.000 0.446 5 D N 5.674 125.609 120.400 -0.775 0.000 2.558 5 D HA 0.176 4.914 4.640 0.163 0.000 0.221 5 D C 0.947 177.009 176.300 -0.397 0.000 1.143 5 D CA 0.360 54.071 54.000 -0.481 0.000 1.010 5 D CB 0.071 40.608 40.800 -0.439 0.000 1.068 5 D HN 0.638 nan 8.370 nan 0.000 0.511 6 L N 1.722 122.937 121.223 -0.013 0.000 2.549 6 L HA -0.004 4.434 4.340 0.163 0.000 0.229 6 L C 1.234 178.141 176.870 0.062 0.000 1.158 6 L CA 0.638 55.603 54.840 0.208 0.000 0.842 6 L CB 0.063 42.301 42.059 0.299 0.000 0.952 6 L HN 0.433 nan 8.230 nan 0.000 0.452 7 L N -1.088 120.098 121.223 -0.061 0.000 3.358 7 L HA 0.194 4.632 4.340 0.163 0.000 0.301 7 L C 0.546 177.380 176.870 -0.060 0.000 1.276 7 L CA -0.266 54.531 54.840 -0.071 0.000 1.028 7 L CB 0.104 42.062 42.059 -0.168 0.000 1.421 7 L HN 0.190 nan 8.230 nan 0.000 0.604 8 N N 2.753 121.409 118.700 -0.072 0.000 2.710 8 N HA -0.217 4.621 4.740 0.163 0.000 0.249 8 N C 0.070 175.541 175.510 -0.064 0.000 1.059 8 N CA 1.412 54.420 53.050 -0.071 0.000 0.720 8 N CB -0.282 38.183 38.487 -0.037 0.000 0.983 8 N HN 0.726 nan 8.380 nan 0.000 0.544 9 D N -2.266 118.089 120.400 -0.075 0.000 2.599 9 D HA 0.344 5.081 4.640 0.163 0.000 0.249 9 D C 0.991 177.257 176.300 -0.056 0.000 1.313 9 D CA 0.469 54.434 54.000 -0.058 0.000 0.815 9 D CB -0.124 40.645 40.800 -0.051 0.000 1.077 9 D HN 0.259 nan 8.370 nan 0.000 0.492 10 G N 1.071 109.828 108.800 -0.072 0.000 2.221 10 G HA2 -0.342 3.716 3.960 0.163 0.000 0.265 10 G HA3 -0.342 3.716 3.960 0.163 0.000 0.265 10 G C 0.087 174.960 174.900 -0.045 0.000 1.041 10 G CA -0.212 44.850 45.100 -0.062 0.000 0.807 10 G HN 0.428 nan 8.290 nan 0.000 0.502 11 R N 0.000 120.466 120.500 -0.056 0.000 2.585 11 R HA 0.256 4.694 4.340 0.163 0.000 0.278 11 R C -1.547 174.725 176.300 -0.047 0.000 1.663 11 R CA -1.438 54.652 56.100 -0.017 0.000 1.592 11 R CB 1.515 31.825 30.300 0.017 0.000 1.200 11 R HN 0.147 nan 8.270 nan 0.000 0.611 12 P HA -0.218 nan 4.420 nan 0.000 0.226 12 P C 0.619 177.856 177.300 -0.105 0.000 1.146 12 P CA 1.148 64.181 63.100 -0.112 0.000 0.773 12 P CB 0.415 32.058 31.700 -0.095 0.000 0.772 13 E N 0.486 120.684 120.200 -0.003 0.000 2.427 13 E HA -0.087 4.361 4.350 0.163 0.000 0.196 13 E C 1.292 177.902 176.600 0.018 0.000 1.028 13 E CA 1.263 57.703 56.400 0.067 0.000 0.864 13 E CB -1.510 28.285 29.700 0.158 0.000 0.813 13 E HN 0.286 nan 8.360 nan 0.000 0.514 14 T N -0.458 114.097 114.554 0.003 0.000 2.977 14 T HA -0.093 4.354 4.350 0.163 0.000 0.271 14 T C 1.832 176.628 174.700 0.159 0.000 1.105 14 T CA 0.578 62.735 62.100 0.095 0.000 1.116 14 T CB -0.260 68.586 68.868 -0.036 0.000 0.878 14 T HN 0.124 nan 8.240 nan 0.000 0.509 15 L N -0.427 120.745 121.223 -0.085 0.000 2.027 15 L HA 0.053 4.490 4.340 0.163 0.000 0.206 15 L C 2.134 178.907 176.870 -0.162 0.000 1.074 15 L CA 1.804 56.511 54.840 -0.222 0.000 0.745 15 L CB -0.825 40.895 42.059 -0.565 0.000 0.898 15 L HN 0.462 nan 8.230 nan 0.000 0.433 16 W N -0.126 121.237 121.300 0.105 0.000 2.436 16 W HA -0.097 4.660 4.660 0.161 0.000 0.284 16 W C 2.499 179.099 176.519 0.135 0.000 1.225 16 W CA -0.200 57.197 57.345 0.086 0.000 1.271 16 W CB -0.342 29.163 29.460 0.075 0.000 1.114 16 W HN 0.054 nan 8.180 nan 0.000 0.559 17 L N 0.343 121.782 121.223 0.360 0.000 2.027 17 L HA -0.070 4.368 4.340 0.163 0.000 0.206 17 L C 2.774 179.792 176.870 0.247 0.000 1.074 17 L CA 1.546 56.622 54.840 0.394 0.000 0.745 17 L CB -1.429 40.808 42.059 0.297 0.000 0.898 17 L HN 0.140 nan 8.230 nan 0.000 0.433 18 G N 0.503 109.356 108.800 0.088 0.000 2.480 18 G HA2 -0.261 3.797 3.960 0.163 0.000 0.216 18 G HA3 -0.261 3.797 3.960 0.163 0.000 0.216 18 G C 1.554 176.331 174.900 -0.205 0.000 1.200 18 G CA 0.968 45.858 45.100 -0.351 0.000 0.782 18 G HN 0.289 nan 8.290 nan 0.000 0.554 19 I N 1.418 121.949 120.570 -0.065 0.000 2.194 19 I HA -0.162 4.106 4.170 0.163 0.000 0.246 19 I C 3.087 179.132 176.117 -0.119 0.000 1.093 19 I CA 1.078 62.345 61.300 -0.055 0.000 1.355 19 I CB -0.617 37.418 38.000 0.058 0.000 1.046 19 I HN 0.276 nan 8.210 nan 0.000 0.413 20 G N 0.393 109.116 108.800 -0.128 0.000 2.446 20 G HA2 -0.242 3.816 3.960 0.163 0.000 0.217 20 G HA3 -0.242 3.816 3.960 0.163 0.000 0.217 20 G C 1.636 176.172 174.900 -0.608 0.000 1.168 20 G CA 1.473 46.255 45.100 -0.529 0.000 0.771 20 G HN 0.303 nan 8.290 nan 0.000 0.551 21 T N 1.751 116.122 114.554 -0.305 0.000 2.622 21 T HA -0.083 4.365 4.350 0.163 0.000 0.266 21 T C 2.330 176.928 174.700 -0.169 0.000 1.047 21 T CA 0.925 62.922 62.100 -0.171 0.000 1.159 21 T CB -0.276 68.484 68.868 -0.179 0.000 0.863 21 T HN -0.016 nan 8.240 nan 0.000 0.422 22 L N 0.751 121.862 121.223 -0.186 0.000 2.013 22 L HA -0.081 4.357 4.340 0.163 0.000 0.212 22 L C 2.487 179.289 176.870 -0.113 0.000 1.073 22 L CA 1.729 56.486 54.840 -0.139 0.000 0.753 22 L CB -1.364 40.609 42.059 -0.143 0.000 0.890 22 L HN 0.352 nan 8.230 nan 0.000 0.432 23 L N -1.685 119.451 121.223 -0.145 0.000 2.141 23 L HA -0.218 4.219 4.340 0.163 0.000 0.209 23 L C 2.622 179.420 176.870 -0.119 0.000 1.094 23 L CA 0.772 55.531 54.840 -0.135 0.000 0.763 23 L CB -0.377 41.593 42.059 -0.148 0.000 0.908 23 L HN 0.264 nan 8.230 nan 0.000 0.437 24 M N -0.586 118.935 119.600 -0.132 0.000 2.254 24 M HA -0.116 4.462 4.480 0.163 0.000 0.265 24 M C 2.310 178.607 176.300 -0.004 0.000 1.066 24 M CA 1.539 56.799 55.300 -0.067 0.000 1.123 24 M CB -0.729 31.832 32.600 -0.063 0.000 1.388 24 M HN 0.258 nan 8.290 nan 0.000 0.425 25 L N 0.414 121.653 121.223 0.027 0.000 2.005 25 L HA -0.199 4.239 4.340 0.163 0.000 0.207 25 L C 2.516 179.527 176.870 0.235 0.000 1.072 25 L CA 1.231 56.168 54.840 0.161 0.000 0.744 25 L CB -0.849 41.291 42.059 0.135 0.000 0.895 25 L HN 0.286 nan 8.230 nan 0.000 0.433 26 I N -2.099 118.527 120.570 0.093 0.000 2.335 26 I HA -0.105 4.162 4.170 0.163 0.000 0.251 26 I C 2.347 178.487 176.117 0.038 0.000 1.129 26 I CA 1.757 63.106 61.300 0.083 0.000 1.402 26 I CB -1.045 36.939 38.000 -0.026 0.000 1.069 26 I HN 0.096 nan 8.210 nan 0.000 0.424 27 G N 0.826 109.570 108.800 -0.093 0.000 2.433 27 G HA2 -0.205 3.853 3.960 0.163 0.000 0.216 27 G HA3 -0.205 3.853 3.960 0.163 0.000 0.216 27 G C 1.553 176.249 174.900 -0.340 0.000 1.186 27 G CA 1.384 46.285 45.100 -0.333 0.000 0.779 27 G HN 0.428 nan 8.290 nan 0.000 0.543 28 T N 1.102 115.585 114.554 -0.119 0.000 2.699 28 T HA -0.141 4.307 4.350 0.163 0.000 0.268 28 T C 2.010 176.569 174.700 -0.235 0.000 1.036 28 T CA 1.404 63.420 62.100 -0.139 0.000 1.147 28 T CB -0.333 68.382 68.868 -0.256 0.000 0.862 28 T HN 0.274 nan 8.240 nan 0.000 0.446 29 F N -0.666 119.318 119.950 0.057 0.000 2.569 29 F HA 0.193 4.820 4.527 0.165 0.000 0.295 29 F C 2.065 177.925 175.800 0.100 0.000 1.115 29 F CA -0.278 57.768 58.000 0.078 0.000 1.450 29 F CB -0.449 38.574 39.000 0.038 0.000 1.107 29 F HN 0.108 nan 8.300 nan 0.000 0.563 30 Y N 0.381 120.728 120.300 0.077 0.000 2.089 30 Y HA -0.254 4.394 4.550 0.162 0.000 0.282 30 Y C 2.107 178.150 175.900 0.238 0.000 1.139 30 Y CA 1.278 59.415 58.100 0.062 0.000 1.123 30 Y CB -1.085 37.298 38.460 -0.128 0.000 0.980 30 Y HN 0.059 nan 8.280 nan 0.000 0.493 31 F N -0.150 119.853 119.950 0.088 0.000 2.126 31 F HA -0.285 4.338 4.527 0.161 0.000 0.299 31 F C 2.396 178.273 175.800 0.128 0.000 1.096 31 F CA 1.151 59.202 58.000 0.085 0.000 1.255 31 F CB -0.424 38.691 39.000 0.191 0.000 0.997 31 F HN 0.085 nan 8.300 nan 0.000 0.479 32 I N 0.178 120.923 120.570 0.292 0.000 2.179 32 I HA -0.286 3.982 4.170 0.163 0.000 0.242 32 I C 2.662 178.939 176.117 0.267 0.000 1.088 32 I CA 1.216 62.672 61.300 0.259 0.000 1.357 32 I CB -0.610 37.493 38.000 0.171 0.000 1.051 32 I HN 0.064 nan 8.210 nan 0.000 0.409 33 A N 0.341 123.266 122.820 0.175 0.000 2.067 33 A HA -0.187 4.231 4.320 0.163 0.000 0.219 33 A C 2.262 179.889 177.584 0.072 0.000 1.158 33 A CA 1.388 53.483 52.037 0.097 0.000 0.661 33 A CB -0.406 18.631 19.000 0.063 0.000 0.801 33 A HN 0.288 nan 8.150 nan 0.000 0.452 34 R N -0.235 120.276 120.500 0.018 0.000 2.127 34 R HA 0.056 4.494 4.340 0.163 0.000 0.217 34 R C 1.706 177.949 176.300 -0.096 0.000 1.074 34 R CA 1.601 57.683 56.100 -0.030 0.000 0.991 34 R CB -0.663 29.561 30.300 -0.126 0.000 0.895 34 R HN 0.314 nan 8.270 nan 0.000 0.450 35 G N -1.269 107.404 108.800 -0.211 0.000 3.159 35 G HA2 -0.095 3.963 3.960 0.163 0.000 0.232 35 G HA3 -0.095 3.963 3.960 0.163 0.000 0.232 35 G C 0.938 175.688 174.900 -0.249 0.000 1.116 35 G CA -0.243 44.440 45.100 -0.695 0.000 0.767 35 G HN 0.314 nan 8.290 nan 0.000 0.547 36 W N 1.835 123.026 121.300 -0.183 0.000 2.292 36 W HA -0.145 4.612 4.660 0.162 0.000 0.304 36 W C 1.473 177.935 176.519 -0.096 0.000 1.228 36 W CA 1.656 58.942 57.345 -0.097 0.000 1.241 36 W CB -0.063 29.374 29.460 -0.040 0.000 1.142 36 W HN 0.228 nan 8.180 nan 0.000 0.520 37 G N -0.006 108.815 108.800 0.035 0.000 3.690 37 G HA2 0.270 4.328 3.960 0.163 0.000 0.283 37 G HA3 0.270 4.328 3.960 0.163 0.000 0.283 37 G C -0.817 174.031 174.900 -0.087 0.000 1.057 37 G CA -0.360 44.724 45.100 -0.027 0.000 0.821 37 G HN -0.070 nan 8.290 nan 0.000 0.526 38 V N 2.370 122.186 119.914 -0.163 0.000 2.405 38 V HA 0.137 4.355 4.120 0.163 0.000 0.264 38 V C 1.691 177.718 176.094 -0.111 0.000 1.048 38 V CA 0.730 62.938 62.300 -0.154 0.000 0.966 38 V CB 0.594 32.252 31.823 -0.274 0.000 1.015 38 V HN 0.460 nan 8.190 nan 0.000 0.477 39 T N 0.354 114.868 114.554 -0.066 0.000 3.043 39 T HA -0.033 4.415 4.350 0.163 0.000 0.263 39 T C 0.772 175.456 174.700 -0.026 0.000 1.094 39 T CA -0.004 62.066 62.100 -0.050 0.000 1.127 39 T CB -0.056 68.791 68.868 -0.035 0.000 0.905 39 T HN 0.612 nan 8.240 nan 0.000 0.490 40 D N 2.072 122.468 120.400 -0.007 0.000 2.520 40 D HA -0.026 4.712 4.640 0.163 0.000 0.243 40 D C 1.025 177.343 176.300 0.029 0.000 1.160 40 D CA 0.200 54.213 54.000 0.022 0.000 0.877 40 D CB 0.887 41.716 40.800 0.050 0.000 1.150 40 D HN 0.376 nan 8.370 nan 0.000 0.494 41 K N 3.396 123.808 120.400 0.020 0.000 2.211 41 K HA -0.192 4.225 4.320 0.163 0.000 0.203 41 K C 1.588 178.205 176.600 0.028 0.000 1.050 41 K CA 1.009 57.303 56.287 0.012 0.000 0.945 41 K CB 0.180 32.678 32.500 -0.003 0.000 0.732 41 K HN 0.342 nan 8.250 nan 0.000 0.451 42 E N 0.341 120.579 120.200 0.063 0.000 2.028 42 E HA -0.103 4.345 4.350 0.163 0.000 0.190 42 E C 1.707 178.439 176.600 0.220 0.000 0.984 42 E CA 1.459 57.919 56.400 0.101 0.000 0.800 42 E CB -0.197 29.599 29.700 0.161 0.000 0.758 42 E HN 0.363 nan 8.360 nan 0.000 0.448 43 A N 1.617 124.607 122.820 0.283 0.000 1.902 43 A HA -0.226 4.192 4.320 0.163 0.000 0.217 43 A C 2.205 180.044 177.584 0.426 0.000 1.181 43 A CA 2.006 54.284 52.037 0.402 0.000 0.623 43 A CB -0.811 18.374 19.000 0.308 0.000 0.818 43 A HN 0.413 nan 8.150 nan 0.000 0.443 44 R N -0.159 120.478 120.500 0.229 0.000 2.159 44 R HA -0.144 4.294 4.340 0.163 0.000 0.237 44 R C 1.839 178.225 176.300 0.143 0.000 1.131 44 R CA 1.721 57.909 56.100 0.147 0.000 0.982 44 R CB -0.475 29.831 30.300 0.010 0.000 0.868 44 R HN 0.664 nan 8.270 nan 0.000 0.453 45 E N 0.271 120.519 120.200 0.079 0.000 2.046 45 E HA -0.152 4.296 4.350 0.163 0.000 0.190 45 E C 1.402 177.987 176.600 -0.025 0.000 0.982 45 E CA 0.923 57.304 56.400 -0.032 0.000 0.800 45 E CB -0.096 29.508 29.700 -0.160 0.000 0.756 45 E HN 0.420 nan 8.360 nan 0.000 0.449 46 Y N -0.633 119.702 120.300 0.058 0.000 2.181 46 Y HA -0.239 4.409 4.550 0.164 0.000 0.288 46 Y C 2.062 177.936 175.900 -0.043 0.000 1.146 46 Y CA 1.572 59.668 58.100 -0.007 0.000 1.164 46 Y CB -0.590 37.827 38.460 -0.072 0.000 0.982 46 Y HN 0.184 nan 8.280 nan 0.000 0.515 47 Y N -0.767 119.601 120.300 0.114 0.000 2.097 47 Y HA -0.324 4.323 4.550 0.162 0.000 0.282 47 Y C 2.598 178.520 175.900 0.036 0.000 1.152 47 Y CA 1.427 59.544 58.100 0.030 0.000 1.136 47 Y CB -0.903 37.572 38.460 0.024 0.000 0.975 47 Y HN 0.102 nan 8.280 nan 0.000 0.498 48 A N 0.311 123.250 122.820 0.198 0.000 1.873 48 A HA -0.228 4.189 4.320 0.163 0.000 0.218 48 A C 2.238 179.881 177.584 0.098 0.000 1.193 48 A CA 2.188 54.296 52.037 0.118 0.000 0.629 48 A CB -1.214 17.825 19.000 0.065 0.000 0.826 48 A HN 0.491 nan 8.150 nan 0.000 0.447 49 I N -0.436 120.183 120.570 0.082 0.000 2.127 49 I HA -0.257 4.011 4.170 0.163 0.000 0.241 49 I C 2.536 178.718 176.117 0.108 0.000 1.075 49 I CA 1.937 63.288 61.300 0.084 0.000 1.334 49 I CB -0.788 37.257 38.000 0.076 0.000 1.040 49 I HN 0.277 nan 8.210 nan 0.000 0.405 50 T N 0.903 115.514 114.554 0.095 0.000 2.915 50 T HA -0.036 4.411 4.350 0.163 0.000 0.269 50 T C 1.882 176.674 174.700 0.153 0.000 1.071 50 T CA 1.087 63.236 62.100 0.081 0.000 1.132 50 T CB -0.203 68.604 68.868 -0.102 0.000 0.878 50 T HN 0.262 nan 8.240 nan 0.000 0.479 51 I N 0.371 121.045 120.570 0.174 0.000 2.353 51 I HA -0.042 4.226 4.170 0.163 0.000 0.248 51 I C 2.159 178.386 176.117 0.183 0.000 1.119 51 I CA 0.922 62.382 61.300 0.267 0.000 1.417 51 I CB -0.213 37.920 38.000 0.222 0.000 1.078 51 I HN 0.187 nan 8.210 nan 0.000 0.421 52 L N -0.043 121.260 121.223 0.134 0.000 2.201 52 L HA -0.180 4.258 4.340 0.163 0.000 0.212 52 L C 2.440 179.385 176.870 0.125 0.000 1.105 52 L CA 0.775 55.676 54.840 0.101 0.000 0.775 52 L CB -0.228 41.880 42.059 0.082 0.000 0.913 52 L HN 0.069 nan 8.230 nan 0.000 0.440 53 V N 0.667 120.678 119.914 0.162 0.000 2.220 53 V HA -0.194 4.024 4.120 0.163 0.000 0.246 53 V C -0.253 175.949 176.094 0.180 0.000 1.049 53 V CA 2.237 64.641 62.300 0.174 0.000 1.003 53 V CB -2.024 29.911 31.823 0.186 0.000 0.634 53 V HN 0.389 nan 8.190 nan 0.000 0.444 54 P HA -0.112 nan 4.420 nan 0.000 0.220 54 P C 1.736 179.105 177.300 0.114 0.000 1.148 54 P CA 1.992 65.188 63.100 0.161 0.000 0.803 54 P CB -0.282 31.513 31.700 0.160 0.000 0.782 55 G N 1.092 109.952 108.800 0.099 0.000 2.446 55 G HA2 -0.257 3.800 3.960 0.163 0.000 0.217 55 G HA3 -0.257 3.800 3.960 0.163 0.000 0.217 55 G C 1.580 176.526 174.900 0.077 0.000 1.168 55 G CA 0.622 45.756 45.100 0.057 0.000 0.771 55 G HN 0.383 nan 8.290 nan 0.000 0.551 56 I N 0.311 120.937 120.570 0.094 0.000 2.617 56 I HA 0.159 4.427 4.170 0.163 0.000 0.256 56 I C 2.788 178.983 176.117 0.129 0.000 1.167 56 I CA 1.204 62.560 61.300 0.093 0.000 1.469 56 I CB -0.014 38.044 38.000 0.096 0.000 1.098 56 I HN 0.188 nan 8.210 nan 0.000 0.436 57 A N 0.239 123.157 122.820 0.163 0.000 1.972 57 A HA -0.160 4.258 4.320 0.163 0.000 0.219 57 A C 2.373 180.111 177.584 0.256 0.000 1.169 57 A CA 1.949 54.123 52.037 0.227 0.000 0.635 57 A CB -0.804 18.343 19.000 0.246 0.000 0.810 57 A HN 0.512 nan 8.150 nan 0.000 0.446 58 S N -0.251 115.551 115.700 0.170 0.000 2.382 58 S HA -0.055 4.513 4.470 0.163 0.000 0.228 58 S C 2.283 176.979 174.600 0.160 0.000 1.027 58 S CA 1.199 59.488 58.200 0.148 0.000 0.991 58 S CB -0.384 62.881 63.200 0.108 0.000 0.823 58 S HN 0.793 nan 8.310 nan 0.000 0.469 59 A N 1.439 124.339 122.820 0.133 0.000 1.898 59 A HA 0.186 4.603 4.320 0.163 0.000 0.216 59 A C 2.350 179.999 177.584 0.108 0.000 1.181 59 A CA 1.598 53.706 52.037 0.118 0.000 0.620 59 A CB -1.078 17.974 19.000 0.087 0.000 0.819 59 A HN 0.502 nan 8.150 nan 0.000 0.442 60 A N -1.458 121.411 122.820 0.081 0.000 1.877 60 A HA -0.100 4.318 4.320 0.163 0.000 0.216 60 A C 2.117 179.678 177.584 -0.039 0.000 1.186 60 A CA 1.601 53.629 52.037 -0.014 0.000 0.620 60 A CB -0.854 18.098 19.000 -0.081 0.000 0.822 60 A HN 0.568 nan 8.150 nan 0.000 0.443 61 Y N -1.001 119.301 120.300 0.003 0.000 2.181 61 Y HA -0.163 4.484 4.550 0.162 0.000 0.288 61 Y C 2.268 178.189 175.900 0.035 0.000 1.146 61 Y CA 1.639 59.742 58.100 0.006 0.000 1.164 61 Y CB -0.271 38.187 38.460 -0.003 0.000 0.982 61 Y HN 0.327 nan 8.280 nan 0.000 0.515 62 L N -0.101 121.234 121.223 0.186 0.000 2.046 62 L HA -0.173 4.264 4.340 0.163 0.000 0.208 62 L C 2.395 179.399 176.870 0.223 0.000 1.077 62 L CA 1.973 56.899 54.840 0.143 0.000 0.747 62 L CB -1.183 40.981 42.059 0.175 0.000 0.896 62 L HN 0.166 nan 8.230 nan 0.000 0.432 63 A N -0.701 122.238 122.820 0.199 0.000 1.883 63 A HA -0.277 4.141 4.320 0.163 0.000 0.217 63 A C 2.284 179.951 177.584 0.139 0.000 1.186 63 A CA 2.421 54.569 52.037 0.184 0.000 0.624 63 A CB -0.578 18.464 19.000 0.071 0.000 0.822 63 A HN 0.528 nan 8.150 nan 0.000 0.444 64 M N -2.255 117.386 119.600 0.068 0.000 2.132 64 M HA -0.038 4.540 4.480 0.163 0.000 0.263 64 M C 2.136 178.548 176.300 0.186 0.000 1.065 64 M CA 1.568 56.946 55.300 0.130 0.000 1.122 64 M CB -0.470 32.135 32.600 0.009 0.000 1.365 64 M HN 0.517 nan 8.290 nan 0.000 0.411 65 F N 1.249 121.177 119.950 -0.037 0.000 2.043 65 F HA -0.275 4.348 4.527 0.161 0.000 0.297 65 F C 1.785 177.515 175.800 -0.117 0.000 1.118 65 F CA 1.818 59.740 58.000 -0.130 0.000 1.202 65 F CB -0.612 38.204 39.000 -0.307 0.000 0.965 65 F HN -0.035 nan 8.300 nan 0.000 0.482 66 F N 0.489 120.437 119.950 -0.004 0.000 2.333 66 F HA 0.121 4.744 4.527 0.160 0.000 0.300 66 F C 2.373 178.111 175.800 -0.103 0.000 1.083 66 F CA 1.266 59.188 58.000 -0.130 0.000 1.395 66 F CB -0.880 38.132 39.000 0.020 0.000 1.056 66 F HN 0.294 nan 8.300 nan 0.000 0.529 67 G N -0.243 108.624 108.800 0.111 0.000 2.218 67 G HA2 -0.273 3.784 3.960 0.163 0.000 0.216 67 G HA3 -0.273 3.784 3.960 0.163 0.000 0.216 67 G C 1.204 176.127 174.900 0.039 0.000 0.994 67 G CA 0.252 45.383 45.100 0.052 0.000 0.637 67 G HN 0.355 nan 8.290 nan 0.000 0.505 68 I N 1.323 121.952 120.570 0.098 0.000 2.361 68 I HA 0.064 4.332 4.170 0.163 0.000 0.251 68 I C 2.643 178.794 176.117 0.057 0.000 1.133 68 I CA 1.502 62.858 61.300 0.093 0.000 1.413 68 I CB -0.449 37.625 38.000 0.123 0.000 1.073 68 I HN 0.242 nan 8.210 nan 0.000 0.424 69 G N 0.778 109.538 108.800 -0.067 0.000 2.848 69 G HA2 0.151 4.208 3.960 0.163 0.000 0.208 69 G HA3 0.151 4.208 3.960 0.163 0.000 0.208 69 G C 0.371 174.818 174.900 -0.755 0.000 1.152 69 G CA 0.134 44.981 45.100 -0.421 0.000 0.789 69 G HN 0.174 nan 8.290 nan 0.000 0.531 70 V N -0.632 119.038 119.914 -0.407 0.000 2.815 70 V HA 0.827 5.044 4.120 0.163 0.000 0.314 70 V C -0.596 175.461 176.094 -0.061 0.000 1.064 70 V CA -0.388 61.581 62.300 -0.551 0.000 0.952 70 V CB 2.436 33.592 31.823 -1.113 0.000 1.020 70 V HN 0.061 nan 8.190 nan 0.000 0.439 71 T N 3.768 118.321 114.554 -0.002 0.000 2.916 71 T HA 0.471 4.918 4.350 0.163 0.000 0.305 71 T C -1.064 173.611 174.700 -0.042 0.000 1.119 71 T CA -0.569 61.549 62.100 0.030 0.000 1.008 71 T CB 1.596 70.493 68.868 0.048 0.000 1.129 71 T HN 0.805 nan 8.240 nan 0.000 0.480 72 E N 2.224 122.397 120.200 -0.045 0.000 2.194 72 E HA 0.441 4.889 4.350 0.163 0.000 0.284 72 E C -0.756 175.822 176.600 -0.036 0.000 1.035 72 E CA -0.574 55.801 56.400 -0.043 0.000 0.836 72 E CB 1.459 31.136 29.700 -0.038 0.000 1.070 72 E HN 0.296 nan 8.360 nan 0.000 0.401 73 V N 4.200 124.096 119.914 -0.030 0.000 2.334 73 V HA 0.086 4.303 4.120 0.163 0.000 0.281 73 V C 0.187 176.269 176.094 -0.020 0.000 1.016 73 V CA -0.618 61.666 62.300 -0.026 0.000 0.832 73 V CB 1.059 32.870 31.823 -0.021 0.000 0.999 73 V HN 0.633 nan 8.190 nan 0.000 0.439 74 E N 3.521 123.710 120.200 -0.019 0.000 2.257 74 E HA 0.210 4.658 4.350 0.163 0.000 0.278 74 E C -0.363 176.234 176.600 -0.006 0.000 1.049 74 E CA -0.387 56.006 56.400 -0.012 0.000 0.876 74 E CB 1.542 31.235 29.700 -0.011 0.000 1.035 74 E HN 0.384 nan 8.360 nan 0.000 0.419 75 L N 2.173 123.395 121.223 -0.002 0.000 2.482 75 L HA 0.088 4.525 4.340 0.163 0.000 0.242 75 L C 1.367 178.244 176.870 0.011 0.000 1.210 75 L CA 0.791 55.634 54.840 0.006 0.000 0.819 75 L CB 0.575 42.638 42.059 0.007 0.000 1.203 75 L HN 0.657 nan 8.230 nan 0.000 0.495 76 A N -0.270 122.562 122.820 0.020 0.000 2.070 76 A HA -0.116 4.301 4.320 0.163 0.000 0.220 76 A C 1.727 179.322 177.584 0.018 0.000 1.159 76 A CA 1.667 53.717 52.037 0.022 0.000 0.656 76 A CB -0.855 18.164 19.000 0.031 0.000 0.800 76 A HN 0.769 nan 8.150 nan 0.000 0.453 77 S N -2.447 113.263 115.700 0.017 0.000 2.597 77 S HA 0.427 4.995 4.470 0.163 0.000 0.224 77 S C 1.293 175.898 174.600 0.009 0.000 0.955 77 S CA 0.865 59.073 58.200 0.014 0.000 0.933 77 S CB -0.143 63.066 63.200 0.016 0.000 0.788 77 S HN 1.804 nan 8.310 nan 0.000 0.488 78 G N 0.979 109.783 108.800 0.006 0.000 2.179 78 G HA2 -0.260 3.798 3.960 0.163 0.000 0.260 78 G HA3 -0.260 3.798 3.960 0.163 0.000 0.260 78 G C 0.159 175.060 174.900 0.000 0.000 0.977 78 G CA 0.207 45.308 45.100 0.002 0.000 0.641 78 G HN 0.624 nan 8.290 nan 0.000 0.533 79 T N 1.157 115.712 114.554 0.002 0.000 2.799 79 T HA 0.443 4.891 4.350 0.163 0.000 0.296 79 T C 0.429 175.127 174.700 -0.004 0.000 0.947 79 T CA 0.359 62.459 62.100 0.001 0.000 1.141 79 T CB 2.244 71.115 68.868 0.004 0.000 0.891 79 T HN 0.785 nan 8.240 nan 0.000 0.533 80 V N 5.397 125.308 119.914 -0.006 0.000 2.607 80 V HA 0.583 4.800 4.120 0.163 0.000 0.289 80 V C -0.815 175.272 176.094 -0.011 0.000 1.053 80 V CA -0.555 61.738 62.300 -0.011 0.000 0.996 80 V CB 0.966 32.782 31.823 -0.013 0.000 0.995 80 V HN 0.641 nan 8.190 nan 0.000 0.476 81 L N 5.058 126.272 121.223 -0.016 0.000 2.370 81 L HA 0.602 5.040 4.340 0.163 0.000 0.266 81 L C -0.582 176.276 176.870 -0.021 0.000 1.002 81 L CA -0.368 54.463 54.840 -0.016 0.000 0.818 81 L CB 2.085 44.128 42.059 -0.026 0.000 1.325 81 L HN 0.531 nan 8.230 nan 0.000 0.418 82 D N 3.393 123.786 120.400 -0.012 0.000 2.443 82 D HA 0.333 5.071 4.640 0.163 0.000 0.221 82 D C -0.353 175.920 176.300 -0.045 0.000 1.097 82 D CA -0.171 53.798 54.000 -0.052 0.000 0.865 82 D CB 1.361 42.144 40.800 -0.028 0.000 1.034 82 D HN 0.123 nan 8.370 nan 0.000 0.511 83 I N 2.304 122.837 120.570 -0.063 0.000 2.331 83 I HA 0.089 4.357 4.170 0.163 0.000 0.292 83 I C 0.059 176.124 176.117 -0.086 0.000 0.998 83 I CA -0.643 60.665 61.300 0.013 0.000 1.267 83 I CB 0.429 38.474 38.000 0.075 0.000 1.386 83 I HN 0.243 nan 8.210 nan 0.000 0.476 84 Y N 7.004 127.292 120.300 -0.019 0.000 2.736 84 Y HA 0.039 4.685 4.550 0.161 0.000 0.339 84 Y C 1.289 177.035 175.900 -0.256 0.000 1.301 84 Y CA -0.446 57.537 58.100 -0.194 0.000 1.676 84 Y CB -0.339 37.976 38.460 -0.240 0.000 1.725 84 Y HN 0.522 nan 8.280 nan 0.000 0.466 85 Y N -0.323 119.980 120.300 0.005 0.000 2.193 85 Y HA -0.288 4.355 4.550 0.156 0.000 0.285 85 Y C 2.036 177.926 175.900 -0.016 0.000 1.166 85 Y CA 1.107 59.275 58.100 0.113 0.000 1.181 85 Y CB -0.992 37.498 38.460 0.050 0.000 0.976 85 Y HN 0.326 nan 8.280 nan 0.000 0.520 86 A N 1.557 123.934 122.820 -0.739 0.000 2.054 86 A HA -0.304 4.114 4.320 0.163 0.000 0.223 86 A C 2.291 179.580 177.584 -0.491 0.000 1.169 86 A CA 2.070 53.813 52.037 -0.490 0.000 0.655 86 A CB -0.843 17.832 19.000 -0.541 0.000 0.812 86 A HN 0.642 nan 8.150 nan 0.000 0.462 87 R N -1.796 118.227 120.500 -0.795 0.000 2.117 87 R HA -0.211 4.227 4.340 0.163 0.000 0.243 87 R C 1.945 177.237 176.300 -1.681 0.000 1.143 87 R CA 2.015 57.267 56.100 -1.414 0.000 0.968 87 R CB -0.548 28.607 30.300 -1.909 0.000 0.863 87 R HN 0.771 nan 8.270 nan 0.000 0.444 88 Y N 0.095 119.918 120.300 -0.796 0.000 2.263 88 Y HA -0.080 4.563 4.550 0.155 0.000 0.292 88 Y C 2.591 178.362 175.900 -0.215 0.000 1.130 88 Y CA 0.707 58.552 58.100 -0.425 0.000 1.179 88 Y CB -0.392 37.952 38.460 -0.192 0.000 0.998 88 Y HN 0.098 nan 8.280 nan 0.000 0.532 89 A N 0.133 122.942 122.820 -0.018 0.000 1.902 89 A HA -0.243 4.175 4.320 0.163 0.000 0.217 89 A C 2.065 179.721 177.584 0.120 0.000 1.181 89 A CA 1.956 54.050 52.037 0.096 0.000 0.623 89 A CB -0.808 18.270 19.000 0.130 0.000 0.818 89 A HN 0.466 nan 8.150 nan 0.000 0.443 90 D N -0.843 119.517 120.400 -0.067 0.000 2.088 90 D HA -0.206 4.532 4.640 0.163 0.000 0.191 90 D C 1.771 178.168 176.300 0.161 0.000 0.992 90 D CA 1.627 55.630 54.000 0.006 0.000 0.831 90 D CB -0.347 40.324 40.800 -0.216 0.000 0.973 90 D HN 0.566 nan 8.370 nan 0.000 0.447 91 W N 0.883 122.134 121.300 -0.080 0.000 2.364 91 W HA -0.102 4.652 4.660 0.156 0.000 0.281 91 W C 2.333 178.762 176.519 -0.151 0.000 1.219 91 W CA -0.038 57.212 57.345 -0.158 0.000 1.220 91 W CB -1.507 27.809 29.460 -0.241 0.000 1.127 91 W HN 0.134 nan 8.180 nan 0.000 0.556 92 L N -0.819 120.409 121.223 0.008 0.000 2.187 92 L HA -0.160 4.278 4.340 0.163 0.000 0.213 92 L C 1.685 178.236 176.870 -0.531 0.000 1.100 92 L CA 1.949 56.598 54.840 -0.319 0.000 0.765 92 L CB -0.593 41.121 42.059 -0.575 0.000 0.904 92 L HN -0.177 nan 8.230 nan 0.000 0.437 93 F N -2.442 117.559 119.950 0.084 0.000 2.637 93 F HA 0.110 4.642 4.527 0.010 0.000 0.284 93 F C 2.351 178.196 175.800 0.075 0.000 1.105 93 F CA 0.719 58.763 58.000 0.072 0.000 1.356 93 F CB -0.950 38.087 39.000 0.063 0.000 1.096 93 F HN 0.020 nan 8.300 nan 0.000 0.616 94 T N -2.097 112.602 114.554 0.242 0.000 2.732 94 T HA -0.166 4.281 4.350 0.163 0.000 0.261 94 T C 2.141 176.887 174.700 0.077 0.000 1.040 94 T CA 1.859 64.056 62.100 0.161 0.000 1.145 94 T CB -1.275 67.694 68.868 0.168 0.000 0.866 94 T HN 0.305 nan 8.240 nan 0.000 0.427 95 T N 0.953 115.498 114.554 -0.016 0.000 2.720 95 T HA -0.023 4.425 4.350 0.163 0.000 0.268 95 T C -0.580 174.231 174.700 0.186 0.000 1.037 95 T CA 1.051 63.129 62.100 -0.036 0.000 1.144 95 T CB -1.782 66.905 68.868 -0.303 0.000 0.864 95 T HN 0.330 nan 8.240 nan 0.000 0.444 96 P HA 0.096 nan 4.420 nan 0.000 0.217 96 P C 1.688 179.065 177.300 0.129 0.000 1.150 96 P CA 0.729 63.904 63.100 0.124 0.000 0.832 96 P CB -0.240 31.508 31.700 0.081 0.000 0.787 97 L N -1.601 119.701 121.223 0.132 0.000 2.093 97 L HA -0.143 4.295 4.340 0.163 0.000 0.208 97 L C 2.245 179.181 176.870 0.111 0.000 1.085 97 L CA 0.954 55.868 54.840 0.122 0.000 0.755 97 L CB -0.987 41.151 42.059 0.132 0.000 0.904 97 L HN -0.017 nan 8.230 nan 0.000 0.435 98 L N -0.619 120.663 121.223 0.098 0.000 2.012 98 L HA -0.224 4.214 4.340 0.163 0.000 0.210 98 L C 2.547 179.435 176.870 0.029 0.000 1.073 98 L CA 1.681 56.517 54.840 -0.008 0.000 0.748 98 L CB -1.162 40.911 42.059 0.023 0.000 0.891 98 L HN 0.221 nan 8.230 nan 0.000 0.431 99 L N -0.965 120.318 121.223 0.101 0.000 2.012 99 L HA -0.213 4.225 4.340 0.163 0.000 0.210 99 L C 2.586 179.521 176.870 0.108 0.000 1.073 99 L CA 1.325 56.208 54.840 0.072 0.000 0.748 99 L CB -1.527 40.593 42.059 0.102 0.000 0.891 99 L HN 0.207 nan 8.230 nan 0.000 0.431 100 L N -0.003 121.286 121.223 0.109 0.000 1.978 100 L HA -0.282 4.156 4.340 0.163 0.000 0.218 100 L C 2.299 179.253 176.870 0.139 0.000 1.075 100 L CA 1.985 56.885 54.840 0.100 0.000 0.767 100 L CB -0.922 41.186 42.059 0.081 0.000 0.890 100 L HN 0.314 nan 8.230 nan 0.000 0.434 101 D N -0.584 119.929 120.400 0.189 0.000 2.133 101 D HA -0.239 4.498 4.640 0.163 0.000 0.192 101 D C 2.288 178.813 176.300 0.376 0.000 1.001 101 D CA 1.978 56.171 54.000 0.322 0.000 0.844 101 D CB -0.212 40.837 40.800 0.414 0.000 0.944 101 D HN 0.413 nan 8.370 nan 0.000 0.447 102 L N 0.464 121.878 121.223 0.319 0.000 2.141 102 L HA -0.126 4.312 4.340 0.163 0.000 0.209 102 L C 2.566 179.672 176.870 0.393 0.000 1.094 102 L CA 0.930 55.996 54.840 0.377 0.000 0.763 102 L CB -0.339 41.867 42.059 0.245 0.000 0.908 102 L HN -0.031 nan 8.230 nan 0.000 0.437 103 A N -0.246 122.718 122.820 0.240 0.000 1.929 103 A HA -0.114 4.304 4.320 0.163 0.000 0.216 103 A C 2.134 179.789 177.584 0.118 0.000 1.176 103 A CA 1.139 53.267 52.037 0.151 0.000 0.628 103 A CB -0.357 18.700 19.000 0.096 0.000 0.816 103 A HN 0.237 nan 8.150 nan 0.000 0.444 104 L N -1.098 120.213 121.223 0.147 0.000 2.027 104 L HA -0.077 4.361 4.340 0.163 0.000 0.206 104 L C 2.342 179.351 176.870 0.232 0.000 1.074 104 L CA 1.350 56.252 54.840 0.103 0.000 0.745 104 L CB -0.785 41.220 42.059 -0.091 0.000 0.898 104 L HN 0.391 nan 8.230 nan 0.000 0.433 105 L N -0.594 120.865 121.223 0.393 0.000 2.127 105 L HA -0.160 4.278 4.340 0.163 0.000 0.211 105 L C 2.313 179.231 176.870 0.081 0.000 1.089 105 L CA 1.902 56.913 54.840 0.286 0.000 0.757 105 L CB -0.643 41.577 42.059 0.268 0.000 0.899 105 L HN 0.235 nan 8.230 nan 0.000 0.434 106 A N -2.035 120.779 122.820 -0.010 0.000 2.132 106 A HA 0.034 4.452 4.320 0.163 0.000 0.213 106 A C 0.684 178.189 177.584 -0.133 0.000 1.154 106 A CA 0.122 52.001 52.037 -0.262 0.000 0.753 106 A CB -0.039 18.675 19.000 -0.476 0.000 0.826 106 A HN 0.318 nan 8.150 nan 0.000 0.469 107 K N -0.557 119.821 120.400 -0.037 0.000 3.585 107 K HA -0.110 4.308 4.320 0.163 0.000 0.275 107 K C -0.181 176.396 176.600 -0.038 0.000 1.026 107 K CA 0.914 57.185 56.287 -0.026 0.000 0.800 107 K CB -2.837 29.645 32.500 -0.030 0.000 1.401 107 K HN 0.895 nan 8.250 nan 0.000 0.453 108 V N -1.257 118.641 119.914 -0.026 0.000 2.834 108 V HA 0.553 4.771 4.120 0.163 0.000 0.313 108 V C 0.793 176.877 176.094 -0.016 0.000 1.060 108 V CA -1.024 61.261 62.300 -0.024 0.000 0.989 108 V CB 1.741 33.556 31.823 -0.012 0.000 1.041 108 V HN 0.367 nan 8.190 nan 0.000 0.459 109 D N 2.792 123.181 120.400 -0.018 0.000 2.361 109 D HA 0.081 4.818 4.640 0.163 0.000 0.239 109 D C 1.304 177.594 176.300 -0.018 0.000 1.200 109 D CA -0.480 53.510 54.000 -0.018 0.000 0.915 109 D CB 0.544 41.332 40.800 -0.020 0.000 1.170 109 D HN 0.641 nan 8.370 nan 0.000 0.444 110 R N 1.479 121.969 120.500 -0.017 0.000 2.200 110 R HA -0.107 4.331 4.340 0.163 0.000 0.234 110 R C 1.324 177.610 176.300 -0.024 0.000 1.127 110 R CA 1.070 57.160 56.100 -0.016 0.000 0.989 110 R CB -1.748 28.543 30.300 -0.015 0.000 0.869 110 R HN 0.413 nan 8.270 nan 0.000 0.459 111 V N 1.615 121.510 119.914 -0.032 0.000 2.323 111 V HA -0.163 4.055 4.120 0.163 0.000 0.244 111 V C 2.270 178.324 176.094 -0.067 0.000 1.041 111 V CA 2.246 64.518 62.300 -0.047 0.000 1.025 111 V CB -0.860 30.933 31.823 -0.050 0.000 0.656 111 V HN 0.357 nan 8.190 nan 0.000 0.451 112 T N 0.746 115.263 114.554 -0.062 0.000 2.652 112 T HA -0.152 4.295 4.350 0.163 0.000 0.267 112 T C 1.878 176.547 174.700 -0.050 0.000 1.039 112 T CA 1.939 63.993 62.100 -0.077 0.000 1.153 112 T CB -0.342 68.503 68.868 -0.039 0.000 0.863 112 T HN 0.327 nan 8.240 nan 0.000 0.428 113 I N 1.371 121.929 120.570 -0.019 0.000 2.163 113 I HA -0.160 4.108 4.170 0.163 0.000 0.243 113 I C 2.948 179.062 176.117 -0.005 0.000 1.085 113 I CA 1.471 62.772 61.300 0.003 0.000 1.347 113 I CB -0.870 37.136 38.000 0.010 0.000 1.044 113 I HN 0.342 nan 8.210 nan 0.000 0.408 114 G N 0.001 108.789 108.800 -0.020 0.000 2.440 114 G HA2 -0.236 3.822 3.960 0.163 0.000 0.218 114 G HA3 -0.236 3.822 3.960 0.163 0.000 0.218 114 G C 1.655 176.533 174.900 -0.037 0.000 1.154 114 G CA 1.433 46.520 45.100 -0.022 0.000 0.767 114 G HN 0.287 nan 8.290 nan 0.000 0.552 115 T N 1.258 115.770 114.554 -0.071 0.000 2.708 115 T HA -0.048 4.400 4.350 0.163 0.000 0.266 115 T C 2.423 177.092 174.700 -0.051 0.000 1.037 115 T CA 0.958 62.996 62.100 -0.105 0.000 1.146 115 T CB -0.232 68.504 68.868 -0.219 0.000 0.865 115 T HN 0.148 nan 8.240 nan 0.000 0.435 116 L N 0.014 121.224 121.223 -0.021 0.000 1.971 116 L HA -0.149 4.289 4.340 0.163 0.000 0.215 116 L C 2.410 179.314 176.870 0.057 0.000 1.072 116 L CA 1.288 56.153 54.840 0.041 0.000 0.758 116 L CB -0.546 41.545 42.059 0.054 0.000 0.889 116 L HN 0.221 nan 8.230 nan 0.000 0.433 117 I N 0.008 120.602 120.570 0.041 0.000 2.179 117 I HA -0.199 4.069 4.170 0.163 0.000 0.242 117 I C 2.578 178.712 176.117 0.027 0.000 1.088 117 I CA 1.745 63.071 61.300 0.042 0.000 1.357 117 I CB -1.209 36.811 38.000 0.033 0.000 1.051 117 I HN 0.203 nan 8.210 nan 0.000 0.409 118 G N -0.047 108.758 108.800 0.009 0.000 2.459 118 G HA2 -0.199 3.859 3.960 0.163 0.000 0.217 118 G HA3 -0.199 3.859 3.960 0.163 0.000 0.217 118 G C 1.761 176.669 174.900 0.013 0.000 1.183 118 G CA 1.242 46.341 45.100 -0.001 0.000 0.776 118 G HN 0.300 nan 8.290 nan 0.000 0.552 119 V N 1.198 121.124 119.914 0.019 0.000 2.358 119 V HA -0.160 4.058 4.120 0.163 0.000 0.246 119 V C 2.489 178.641 176.094 0.097 0.000 1.047 119 V CA 2.059 64.386 62.300 0.046 0.000 1.035 119 V CB -0.329 31.524 31.823 0.051 0.000 0.658 119 V HN 0.485 nan 8.190 nan 0.000 0.452 120 D N 0.477 120.942 120.400 0.108 0.000 2.117 120 D HA -0.173 4.564 4.640 0.163 0.000 0.197 120 D C 2.127 178.475 176.300 0.081 0.000 0.987 120 D CA 1.658 55.740 54.000 0.136 0.000 0.829 120 D CB 0.247 41.143 40.800 0.160 0.000 0.961 120 D HN 0.411 nan 8.370 nan 0.000 0.460 121 A N 0.764 123.606 122.820 0.037 0.000 1.969 121 A HA -0.111 4.306 4.320 0.163 0.000 0.218 121 A C 2.215 179.797 177.584 -0.003 0.000 1.169 121 A CA 0.778 52.809 52.037 -0.011 0.000 0.635 121 A CB -0.648 18.324 19.000 -0.047 0.000 0.810 121 A HN 0.353 nan 8.150 nan 0.000 0.445 122 L N -0.547 120.694 121.223 0.029 0.000 2.046 122 L HA -0.151 4.287 4.340 0.163 0.000 0.208 122 L C 2.489 179.395 176.870 0.059 0.000 1.077 122 L CA 2.478 57.347 54.840 0.049 0.000 0.747 122 L CB -0.443 41.679 42.059 0.105 0.000 0.896 122 L HN 0.561 nan 8.230 nan 0.000 0.432 123 M N -1.354 118.303 119.600 0.094 0.000 2.080 123 M HA -0.239 4.339 4.480 0.163 0.000 0.260 123 M C 2.041 178.363 176.300 0.036 0.000 1.068 123 M CA 1.937 57.294 55.300 0.096 0.000 1.109 123 M CB -0.118 32.565 32.600 0.138 0.000 1.342 123 M HN 0.240 nan 8.290 nan 0.000 0.405 124 I N 0.086 120.686 120.570 0.050 0.000 2.142 124 I HA -0.209 4.059 4.170 0.163 0.000 0.240 124 I C 2.509 178.619 176.117 -0.013 0.000 1.078 124 I CA 1.093 62.459 61.300 0.110 0.000 1.343 124 I CB -1.670 36.416 38.000 0.143 0.000 1.046 124 I HN 0.214 nan 8.210 nan 0.000 0.405 125 V N 1.460 121.319 119.914 -0.092 0.000 2.255 125 V HA -0.314 3.904 4.120 0.163 0.000 0.247 125 V C 2.776 178.664 176.094 -0.343 0.000 1.051 125 V CA 2.708 64.884 62.300 -0.206 0.000 1.018 125 V CB -1.581 30.130 31.823 -0.186 0.000 0.641 125 V HN 0.597 nan 8.190 nan 0.000 0.445 126 T N -1.103 113.262 114.554 -0.316 0.000 2.803 126 T HA -0.136 4.312 4.350 0.163 0.000 0.269 126 T C 1.918 176.403 174.700 -0.359 0.000 1.052 126 T CA 1.601 63.442 62.100 -0.432 0.000 1.136 126 T CB -0.895 67.783 68.868 -0.317 0.000 0.864 126 T HN 0.521 nan 8.240 nan 0.000 0.467 127 G N 1.346 109.984 108.800 -0.271 0.000 2.408 127 G HA2 -0.019 4.039 3.960 0.163 0.000 0.217 127 G HA3 -0.019 4.039 3.960 0.163 0.000 0.217 127 G C 1.437 176.023 174.900 -0.524 0.000 1.150 127 G CA 0.838 45.762 45.100 -0.294 0.000 0.776 127 G HN 0.519 nan 8.290 nan 0.000 0.542 128 L N 0.500 121.223 121.223 -0.834 0.000 2.109 128 L HA 0.218 4.656 4.340 0.163 0.000 0.207 128 L C 2.489 179.007 176.870 -0.586 0.000 1.086 128 L CA 1.184 55.357 54.840 -1.112 0.000 0.760 128 L CB -0.342 41.218 42.059 -0.831 0.000 0.910 128 L HN 0.230 nan 8.230 nan 0.000 0.437 129 I N -0.189 120.011 120.570 -0.617 0.000 2.315 129 I HA -0.169 4.099 4.170 0.163 0.000 0.248 129 I C 2.470 178.255 176.117 -0.554 0.000 1.117 129 I CA 1.204 62.069 61.300 -0.725 0.000 1.404 129 I CB -1.016 36.192 38.000 -1.319 0.000 1.071 129 I HN 0.424 nan 8.210 nan 0.000 0.419 130 G N 0.536 109.114 108.800 -0.371 0.000 2.418 130 G HA2 -0.252 3.805 3.960 0.163 0.000 0.217 130 G HA3 -0.252 3.805 3.960 0.163 0.000 0.217 130 G C 1.863 176.960 174.900 0.329 0.000 1.158 130 G CA 0.821 46.018 45.100 0.161 0.000 0.771 130 G HN 0.486 nan 8.290 nan 0.000 0.545 131 A N 0.581 123.574 122.820 0.289 0.000 1.933 131 A HA 0.116 4.534 4.320 0.163 0.000 0.218 131 A C 2.255 179.884 177.584 0.076 0.000 1.175 131 A CA 1.196 53.396 52.037 0.271 0.000 0.628 131 A CB -0.307 18.850 19.000 0.260 0.000 0.814 131 A HN 0.373 nan 8.150 nan 0.000 0.444 132 L N 0.071 121.278 121.223 -0.025 0.000 2.591 132 L HA 0.100 4.538 4.340 0.163 0.000 0.228 132 L C 0.494 177.345 176.870 -0.032 0.000 1.133 132 L CA -0.397 54.412 54.840 -0.051 0.000 0.880 132 L CB -0.272 41.717 42.059 -0.117 0.000 1.033 132 L HN 0.087 nan 8.230 nan 0.000 0.450 133 S N 0.527 116.234 115.700 0.011 0.000 2.560 133 S HA -0.012 4.556 4.470 0.163 0.000 0.284 133 S C 1.170 175.799 174.600 0.049 0.000 1.327 133 S CA -0.009 58.231 58.200 0.067 0.000 1.055 133 S CB 1.605 64.918 63.200 0.188 0.000 0.868 133 S HN 0.251 nan 8.310 nan 0.000 0.506 134 K N 1.377 121.808 120.400 0.051 0.000 2.242 134 K HA 0.077 4.495 4.320 0.163 0.000 0.200 134 K C 0.203 176.830 176.600 0.045 0.000 1.050 134 K CA 0.626 56.934 56.287 0.034 0.000 0.981 134 K CB 0.266 32.782 32.500 0.027 0.000 0.795 134 K HN 0.546 nan 8.250 nan 0.000 0.477 135 T N 2.349 116.945 114.554 0.070 0.000 2.902 135 T HA 0.179 4.627 4.350 0.163 0.000 0.283 135 T C -2.109 172.643 174.700 0.088 0.000 1.009 135 T CA -1.767 60.379 62.100 0.077 0.000 1.051 135 T CB 1.774 70.692 68.868 0.083 0.000 0.999 135 T HN 0.045 nan 8.240 nan 0.000 0.474 136 P HA -0.051 nan 4.420 nan 0.000 0.219 136 P C 1.726 179.175 177.300 0.249 0.000 1.150 136 P CA 0.413 63.606 63.100 0.155 0.000 0.814 136 P CB 0.137 31.990 31.700 0.255 0.000 0.787 137 L N 0.840 122.182 121.223 0.198 0.000 1.990 137 L HA -0.147 4.291 4.340 0.163 0.000 0.213 137 L C 2.495 179.458 176.870 0.157 0.000 1.072 137 L CA 2.478 57.426 54.840 0.181 0.000 0.755 137 L CB -1.695 40.429 42.059 0.108 0.000 0.889 137 L HN -0.061 nan 8.230 nan 0.000 0.432 138 A N -0.543 122.355 122.820 0.130 0.000 1.902 138 A HA -0.199 4.219 4.320 0.163 0.000 0.217 138 A C 2.402 180.138 177.584 0.253 0.000 1.181 138 A CA 1.690 53.813 52.037 0.143 0.000 0.623 138 A CB -0.583 18.561 19.000 0.239 0.000 0.818 138 A HN 0.533 nan 8.150 nan 0.000 0.443 139 R N -1.886 118.727 120.500 0.189 0.000 2.127 139 R HA -0.174 4.264 4.340 0.163 0.000 0.238 139 R C 1.803 178.177 176.300 0.123 0.000 1.134 139 R CA 1.913 58.109 56.100 0.160 0.000 0.975 139 R CB -0.406 29.823 30.300 -0.119 0.000 0.865 139 R HN 0.753 nan 8.270 nan 0.000 0.447 140 Y N -0.783 119.717 120.300 0.333 0.000 2.448 140 Y HA -0.012 4.637 4.550 0.165 0.000 0.289 140 Y C 2.532 178.606 175.900 0.290 0.000 1.114 140 Y CA 0.732 59.023 58.100 0.318 0.000 1.235 140 Y CB 0.081 38.646 38.460 0.175 0.000 1.045 140 Y HN -0.031 nan 8.280 nan 0.000 0.554 141 T N -0.594 114.105 114.554 0.240 0.000 2.708 141 T HA -0.223 4.224 4.350 0.163 0.000 0.266 141 T C 1.385 176.125 174.700 0.066 0.000 1.037 141 T CA 1.757 63.892 62.100 0.058 0.000 1.146 141 T CB -0.550 68.190 68.868 -0.213 0.000 0.865 141 T HN 0.456 nan 8.240 nan 0.000 0.435 142 W N -0.139 121.282 121.300 0.201 0.000 2.363 142 W HA -0.025 4.738 4.660 0.172 0.000 0.296 142 W C 2.213 178.783 176.519 0.086 0.000 1.212 142 W CA -0.079 57.318 57.345 0.087 0.000 1.260 142 W CB -0.418 29.031 29.460 -0.019 0.000 1.131 142 W HN 0.346 nan 8.180 nan 0.000 0.530 143 W N 0.428 121.818 121.300 0.150 0.000 2.354 143 W HA -0.223 4.536 4.660 0.165 0.000 0.315 143 W C 2.335 178.919 176.519 0.109 0.000 1.206 143 W CA 1.839 59.173 57.345 -0.018 0.000 1.290 143 W CB -0.806 28.712 29.460 0.097 0.000 1.152 143 W HN -0.232 nan 8.180 nan 0.000 0.489 144 L N -0.238 121.257 121.223 0.454 0.000 2.046 144 L HA -0.209 4.229 4.340 0.163 0.000 0.208 144 L C 2.534 179.476 176.870 0.120 0.000 1.077 144 L CA 1.838 56.827 54.840 0.248 0.000 0.747 144 L CB -0.870 41.384 42.059 0.325 0.000 0.896 144 L HN 0.138 nan 8.230 nan 0.000 0.432 145 F N -0.325 119.645 119.950 0.033 0.000 2.069 145 F HA -0.339 4.287 4.527 0.165 0.000 0.298 145 F C 2.935 178.751 175.800 0.027 0.000 1.113 145 F CA 1.783 59.809 58.000 0.043 0.000 1.214 145 F CB -0.094 38.957 39.000 0.086 0.000 0.978 145 F HN 0.098 nan 8.300 nan 0.000 0.474 146 S N -0.768 115.136 115.700 0.340 0.000 2.382 146 S HA -0.198 4.370 4.470 0.163 0.000 0.228 146 S C 1.867 176.467 174.600 -0.000 0.000 1.027 146 S CA 2.017 60.290 58.200 0.123 0.000 0.991 146 S CB -0.638 62.495 63.200 -0.112 0.000 0.823 146 S HN 0.514 nan 8.310 nan 0.000 0.469 147 T N 2.790 117.218 114.554 -0.210 0.000 2.821 147 T HA 0.050 4.498 4.350 0.163 0.000 0.267 147 T C 1.721 176.438 174.700 0.028 0.000 1.046 147 T CA 1.088 63.040 62.100 -0.246 0.000 1.139 147 T CB -0.213 68.230 68.868 -0.709 0.000 0.871 147 T HN 0.326 nan 8.240 nan 0.000 0.454 148 I N 1.954 122.551 120.570 0.044 0.000 2.163 148 I HA -0.160 4.108 4.170 0.163 0.000 0.243 148 I C 2.930 179.188 176.117 0.235 0.000 1.085 148 I CA 1.280 62.637 61.300 0.095 0.000 1.347 148 I CB -1.650 36.373 38.000 0.039 0.000 1.044 148 I HN 0.192 nan 8.210 nan 0.000 0.408 149 A N 0.902 123.870 122.820 0.247 0.000 1.865 149 A HA -0.280 4.138 4.320 0.163 0.000 0.217 149 A C 2.316 180.083 177.584 0.305 0.000 1.191 149 A CA 1.684 53.896 52.037 0.291 0.000 0.623 149 A CB -1.246 17.902 19.000 0.246 0.000 0.826 149 A HN 0.403 nan 8.150 nan 0.000 0.444 150 F N 0.386 120.402 119.950 0.110 0.000 2.154 150 F HA -0.186 4.437 4.527 0.159 0.000 0.301 150 F C 1.858 177.722 175.800 0.107 0.000 1.087 150 F CA 1.752 59.810 58.000 0.098 0.000 1.274 150 F CB -0.337 38.677 39.000 0.022 0.000 1.009 150 F HN 0.216 nan 8.300 nan 0.000 0.485 151 L N -1.043 120.188 121.223 0.014 0.000 2.042 151 L HA -0.236 4.202 4.340 0.163 0.000 0.210 151 L C 2.319 179.086 176.870 -0.171 0.000 1.076 151 L CA 1.588 56.343 54.840 -0.141 0.000 0.749 151 L CB -0.571 41.442 42.059 -0.076 0.000 0.893 151 L HN 0.150 nan 8.230 nan 0.000 0.432 152 F N -1.338 118.572 119.950 -0.066 0.000 2.146 152 F HA -0.204 4.422 4.527 0.166 0.000 0.298 152 F C 2.260 178.091 175.800 0.052 0.000 1.096 152 F CA 1.455 59.441 58.000 -0.025 0.000 1.275 152 F CB -0.316 38.721 39.000 0.062 0.000 1.008 152 F HN -0.152 nan 8.300 nan 0.000 0.480 153 V N 0.240 120.265 119.914 0.186 0.000 2.261 153 V HA -0.320 3.898 4.120 0.163 0.000 0.246 153 V C 2.379 178.444 176.094 -0.048 0.000 1.047 153 V CA 1.693 64.058 62.300 0.108 0.000 1.015 153 V CB -0.725 31.146 31.823 0.081 0.000 0.642 153 V HN 0.301 nan 8.190 nan 0.000 0.446 154 L N -1.441 119.595 121.223 -0.312 0.000 2.079 154 L HA -0.249 4.189 4.340 0.163 0.000 0.210 154 L C 2.460 179.225 176.870 -0.175 0.000 1.081 154 L CA 2.076 56.716 54.840 -0.333 0.000 0.752 154 L CB -0.572 41.178 42.059 -0.516 0.000 0.896 154 L HN 0.439 nan 8.230 nan 0.000 0.433 155 Y N -0.089 120.047 120.300 -0.274 0.000 2.049 155 Y HA -0.342 4.305 4.550 0.162 0.000 0.277 155 Y C 2.442 178.193 175.900 -0.248 0.000 1.143 155 Y CA 1.883 59.788 58.100 -0.325 0.000 1.115 155 Y CB -0.693 37.445 38.460 -0.537 0.000 0.975 155 Y HN 0.049 nan 8.280 nan 0.000 0.487 156 Y N -0.662 119.819 120.300 0.302 0.000 2.403 156 Y HA -0.173 4.475 4.550 0.164 0.000 0.291 156 Y C 2.168 178.113 175.900 0.075 0.000 1.143 156 Y CA 1.131 59.358 58.100 0.212 0.000 1.257 156 Y CB -0.688 37.889 38.460 0.195 0.000 0.984 156 Y HN 0.296 nan 8.280 nan 0.000 0.550 157 L N -0.269 121.035 121.223 0.136 0.000 2.095 157 L HA -0.035 4.403 4.340 0.163 0.000 0.204 157 L C 1.463 178.360 176.870 0.045 0.000 1.080 157 L CA 1.727 56.610 54.840 0.072 0.000 0.759 157 L CB -0.738 41.288 42.059 -0.056 0.000 0.914 157 L HN 0.176 nan 8.230 nan 0.000 0.439 158 L N -0.517 120.664 121.223 -0.070 0.000 2.645 158 L HA 0.091 4.529 4.340 0.163 0.000 0.235 158 L C 1.346 178.137 176.870 -0.132 0.000 1.150 158 L CA 0.748 55.525 54.840 -0.105 0.000 0.911 158 L CB -0.987 40.962 42.059 -0.184 0.000 1.077 158 L HN 0.543 nan 8.230 nan 0.000 0.438 159 T N -7.755 106.741 114.554 -0.096 0.000 3.464 159 T HA 0.059 4.506 4.350 0.163 0.000 0.222 159 T C 1.728 176.440 174.700 0.022 0.000 0.982 159 T CA 0.483 62.531 62.100 -0.088 0.000 1.132 159 T CB -0.070 68.681 68.868 -0.195 0.000 1.226 159 T HN -0.062 nan 8.240 nan 0.000 0.346 160 S N 2.111 117.877 115.700 0.111 0.000 2.351 160 S HA 0.052 4.619 4.470 0.163 0.000 0.220 160 S C 2.072 176.700 174.600 0.046 0.000 1.035 160 S CA 1.391 59.661 58.200 0.117 0.000 1.031 160 S CB -0.716 62.606 63.200 0.203 0.000 0.928 160 S HN 0.309 nan 8.310 nan 0.000 0.433 161 L N 1.128 122.399 121.223 0.080 0.000 2.017 161 L HA -0.080 4.358 4.340 0.163 0.000 0.208 161 L C 2.759 179.527 176.870 -0.169 0.000 1.073 161 L CA 1.511 56.359 54.840 0.015 0.000 0.745 161 L CB -0.937 41.295 42.059 0.288 0.000 0.894 161 L HN 0.347 nan 8.230 nan 0.000 0.432 162 R N 0.384 120.923 120.500 0.065 0.000 2.080 162 R HA -0.182 4.255 4.340 0.163 0.000 0.236 162 R C 2.573 178.824 176.300 -0.081 0.000 1.137 162 R CA 2.187 58.332 56.100 0.075 0.000 0.943 162 R CB -0.113 30.277 30.300 0.150 0.000 0.846 162 R HN 0.475 nan 8.270 nan 0.000 0.431 163 S N -0.139 115.529 115.700 -0.053 0.000 2.399 163 S HA -0.067 4.501 4.470 0.163 0.000 0.231 163 S C 2.086 176.630 174.600 -0.092 0.000 1.022 163 S CA 0.961 59.127 58.200 -0.057 0.000 0.983 163 S CB -0.137 63.045 63.200 -0.030 0.000 0.803 163 S HN 0.459 nan 8.310 nan 0.000 0.480 164 A N 1.481 124.224 122.820 -0.128 0.000 2.014 164 A HA 0.525 4.943 4.320 0.163 0.000 0.218 164 A C 2.347 179.802 177.584 -0.215 0.000 1.163 164 A CA 1.181 53.132 52.037 -0.143 0.000 0.652 164 A CB -1.037 17.884 19.000 -0.132 0.000 0.808 164 A HN 0.844 nan 8.150 nan 0.000 0.449 165 A N -0.712 121.893 122.820 -0.359 0.000 2.169 165 A HA 0.463 4.881 4.320 0.163 0.000 0.212 165 A C 2.066 179.525 177.584 -0.208 0.000 1.153 165 A CA 1.122 52.903 52.037 -0.427 0.000 0.756 165 A CB -0.455 17.957 19.000 -0.980 0.000 0.813 165 A HN 0.863 nan 8.150 nan 0.000 0.471 166 A N -0.429 122.306 122.820 -0.141 0.000 2.208 166 A HA 0.101 4.518 4.320 0.163 0.000 0.209 166 A C 1.662 179.210 177.584 -0.060 0.000 1.161 166 A CA 0.571 52.565 52.037 -0.073 0.000 0.782 166 A CB -0.085 18.886 19.000 -0.049 0.000 0.816 166 A HN 0.248 nan 8.150 nan 0.000 0.477 167 K N 0.344 120.700 120.400 -0.072 0.000 2.426 167 K HA 0.109 4.527 4.320 0.163 0.000 0.193 167 K C 0.666 177.237 176.600 -0.047 0.000 1.028 167 K CA 0.236 56.492 56.287 -0.053 0.000 1.047 167 K CB 0.196 32.665 32.500 -0.053 0.000 0.821 167 K HN 0.522 nan 8.250 nan 0.000 0.513 168 R N 0.791 121.257 120.500 -0.057 0.000 2.603 168 R HA 0.217 4.655 4.340 0.163 0.000 0.231 168 R C 0.562 176.842 176.300 -0.033 0.000 1.263 168 R CA -0.459 55.614 56.100 -0.044 0.000 1.102 168 R CB 0.263 30.531 30.300 -0.053 0.000 1.527 168 R HN -0.000 nan 8.270 nan 0.000 0.554 169 S N 0.726 116.410 115.700 -0.026 0.000 2.576 169 S HA -0.063 4.504 4.470 0.163 0.000 0.272 169 S C 1.250 175.839 174.600 -0.020 0.000 1.352 169 S CA -0.355 57.833 58.200 -0.020 0.000 1.021 169 S CB 0.813 64.002 63.200 -0.018 0.000 0.887 169 S HN 0.737 nan 8.310 nan 0.000 0.542 170 E N 1.429 121.619 120.200 -0.017 0.000 2.110 170 E HA -0.256 4.192 4.350 0.163 0.000 0.193 170 E C 1.604 178.195 176.600 -0.015 0.000 0.988 170 E CA 1.654 58.046 56.400 -0.014 0.000 0.804 170 E CB -0.694 28.998 29.700 -0.013 0.000 0.745 170 E HN 0.905 nan 8.360 nan 0.000 0.458 171 E N 0.852 121.040 120.200 -0.021 0.000 2.077 171 E HA -0.120 4.328 4.350 0.163 0.000 0.193 171 E C 2.150 178.731 176.600 -0.032 0.000 0.989 171 E CA 1.474 57.857 56.400 -0.029 0.000 0.800 171 E CB 0.133 29.814 29.700 -0.032 0.000 0.746 171 E HN 0.144 nan 8.360 nan 0.000 0.452 172 V N 1.544 121.442 119.914 -0.025 0.000 2.283 172 V HA -0.264 3.954 4.120 0.163 0.000 0.243 172 V C 2.449 178.553 176.094 0.017 0.000 1.039 172 V CA 2.227 64.515 62.300 -0.019 0.000 1.016 172 V CB -0.716 31.093 31.823 -0.023 0.000 0.650 172 V HN 0.387 nan 8.190 nan 0.000 0.449 173 R N 0.818 121.325 120.500 0.011 0.000 2.105 173 R HA -0.185 4.253 4.340 0.163 0.000 0.239 173 R C 2.395 178.743 176.300 0.081 0.000 1.135 173 R CA 1.978 58.106 56.100 0.047 0.000 0.967 173 R CB -0.994 29.312 30.300 0.011 0.000 0.861 173 R HN 0.451 nan 8.270 nan 0.000 0.442 174 S N 0.245 115.962 115.700 0.027 0.000 2.351 174 S HA -0.169 4.399 4.470 0.163 0.000 0.220 174 S C 1.865 176.461 174.600 -0.007 0.000 1.035 174 S CA 1.961 60.164 58.200 0.006 0.000 1.031 174 S CB -0.595 62.594 63.200 -0.018 0.000 0.928 174 S HN 0.541 nan 8.310 nan 0.000 0.433 175 T N 1.302 115.841 114.554 -0.025 0.000 2.788 175 T HA -0.042 4.406 4.350 0.163 0.000 0.268 175 T C 1.340 176.005 174.700 -0.058 0.000 1.044 175 T CA 1.452 63.506 62.100 -0.077 0.000 1.139 175 T CB -0.549 68.248 68.868 -0.119 0.000 0.867 175 T HN 0.518 nan 8.240 nan 0.000 0.454 176 F N 2.455 122.344 119.950 -0.101 0.000 2.102 176 F HA -0.079 4.545 4.527 0.161 0.000 0.298 176 F C 1.946 177.710 175.800 -0.060 0.000 1.105 176 F CA 1.330 59.287 58.000 -0.072 0.000 1.239 176 F CB -0.558 38.414 39.000 -0.045 0.000 0.991 176 F HN 0.168 nan 8.300 nan 0.000 0.474 177 N N -1.203 117.498 118.700 0.002 0.000 2.381 177 N HA -0.116 4.722 4.740 0.163 0.000 0.182 177 N C 0.799 176.225 175.510 -0.141 0.000 1.025 177 N CA 1.304 54.305 53.050 -0.081 0.000 0.888 177 N CB -0.151 38.358 38.487 0.036 0.000 0.965 177 N HN 0.215 nan 8.380 nan 0.000 0.438 178 T N 0.203 114.677 114.554 -0.133 0.000 3.235 178 T HA 0.236 4.684 4.350 0.163 0.000 0.251 178 T C 1.317 175.920 174.700 -0.161 0.000 1.060 178 T CA 0.217 62.244 62.100 -0.121 0.000 0.949 178 T CB 0.280 69.091 68.868 -0.096 0.000 1.020 178 T HN 0.165 nan 8.240 nan 0.000 0.564 179 L N -0.706 120.381 121.223 -0.227 0.000 2.758 179 L HA 0.144 4.582 4.340 0.163 0.000 0.234 179 L C 2.411 179.204 176.870 -0.127 0.000 1.049 179 L CA 0.327 55.055 54.840 -0.186 0.000 0.908 179 L CB -0.115 41.730 42.059 -0.357 0.000 1.362 179 L HN 0.073 nan 8.230 nan 0.000 0.499 180 T N 0.533 114.876 114.554 -0.353 0.000 2.867 180 T HA -0.062 4.386 4.350 0.163 0.000 0.268 180 T C 1.907 176.473 174.700 -0.224 0.000 1.057 180 T CA 1.316 63.179 62.100 -0.395 0.000 1.136 180 T CB 0.015 68.522 68.868 -0.600 0.000 0.874 180 T HN 0.351 nan 8.240 nan 0.000 0.466 181 A N 1.228 123.955 122.820 -0.155 0.000 1.872 181 A HA 0.097 4.515 4.320 0.163 0.000 0.214 181 A C 2.198 179.763 177.584 -0.032 0.000 1.187 181 A CA 0.922 52.911 52.037 -0.080 0.000 0.614 181 A CB -0.803 18.163 19.000 -0.057 0.000 0.826 181 A HN 0.381 nan 8.150 nan 0.000 0.442 182 L N -0.029 121.188 121.223 -0.009 0.000 2.012 182 L HA -0.148 4.290 4.340 0.163 0.000 0.210 182 L C 2.447 179.373 176.870 0.093 0.000 1.073 182 L CA 1.903 56.788 54.840 0.075 0.000 0.748 182 L CB -0.494 41.641 42.059 0.127 0.000 0.891 182 L HN 0.177 nan 8.230 nan 0.000 0.431 183 V N -0.130 119.769 119.914 -0.026 0.000 2.220 183 V HA -0.363 3.855 4.120 0.163 0.000 0.246 183 V C 2.750 178.733 176.094 -0.186 0.000 1.049 183 V CA 1.882 63.989 62.300 -0.321 0.000 1.003 183 V CB -1.362 30.053 31.823 -0.679 0.000 0.634 183 V HN 0.640 nan 8.190 nan 0.000 0.444 184 A N -0.426 122.307 122.820 -0.145 0.000 1.881 184 A HA -0.288 4.130 4.320 0.163 0.000 0.219 184 A C 2.494 180.165 177.584 0.144 0.000 1.215 184 A CA 2.931 54.958 52.037 -0.015 0.000 0.648 184 A CB -1.129 17.841 19.000 -0.051 0.000 0.832 184 A HN 0.464 nan 8.150 nan 0.000 0.455 185 V N -1.029 118.957 119.914 0.120 0.000 2.323 185 V HA -0.122 4.096 4.120 0.163 0.000 0.244 185 V C 2.363 178.589 176.094 0.220 0.000 1.041 185 V CA 2.198 64.590 62.300 0.153 0.000 1.025 185 V CB -0.458 31.424 31.823 0.099 0.000 0.656 185 V HN 0.435 nan 8.190 nan 0.000 0.451 186 L N -0.764 120.617 121.223 0.264 0.000 2.012 186 L HA -0.113 4.324 4.340 0.163 0.000 0.210 186 L C 2.223 179.414 176.870 0.536 0.000 1.073 186 L CA 2.385 57.434 54.840 0.349 0.000 0.748 186 L CB -0.986 41.315 42.059 0.404 0.000 0.891 186 L HN 0.496 nan 8.230 nan 0.000 0.431 187 W N -0.409 121.031 121.300 0.232 0.000 2.358 187 W HA -0.129 4.628 4.660 0.162 0.000 0.303 187 W C 2.712 179.333 176.519 0.169 0.000 1.208 187 W CA 1.538 59.007 57.345 0.208 0.000 1.274 187 W CB -1.615 27.952 29.460 0.178 0.000 1.138 187 W HN 0.055 nan 8.180 nan 0.000 0.515 188 T N 0.296 115.103 114.554 0.422 0.000 2.803 188 T HA -0.196 4.251 4.350 0.163 0.000 0.269 188 T C 1.959 176.738 174.700 0.132 0.000 1.052 188 T CA 1.824 64.053 62.100 0.215 0.000 1.136 188 T CB -0.681 68.378 68.868 0.319 0.000 0.864 188 T HN 0.174 nan 8.240 nan 0.000 0.467 189 A N 0.301 123.214 122.820 0.154 0.000 1.978 189 A HA -0.100 4.317 4.320 0.163 0.000 0.220 189 A C 1.906 179.491 177.584 0.001 0.000 1.170 189 A CA 1.296 53.355 52.037 0.037 0.000 0.636 189 A CB -0.922 18.045 19.000 -0.055 0.000 0.810 189 A HN 0.558 nan 8.150 nan 0.000 0.448 190 Y N 0.601 120.895 120.300 -0.011 0.000 2.070 190 Y HA -0.171 4.479 4.550 0.167 0.000 0.280 190 Y C 0.168 176.169 175.900 0.169 0.000 1.148 190 Y CA 2.329 60.462 58.100 0.054 0.000 1.125 190 Y CB -1.514 36.827 38.460 -0.198 0.000 0.975 190 Y HN 0.318 nan 8.280 nan 0.000 0.492 191 P HA -0.176 nan 4.420 nan 0.000 0.216 191 P C 1.497 179.185 177.300 0.647 0.000 1.150 191 P CA 1.809 65.106 63.100 0.329 0.000 0.837 191 P CB -0.133 31.532 31.700 -0.058 0.000 0.786 192 I N -0.658 120.149 120.570 0.394 0.000 2.142 192 I HA -0.235 4.033 4.170 0.163 0.000 0.240 192 I C 2.518 178.774 176.117 0.232 0.000 1.078 192 I CA 1.067 62.546 61.300 0.298 0.000 1.343 192 I CB -0.890 37.206 38.000 0.160 0.000 1.046 192 I HN -0.098 nan 8.210 nan 0.000 0.405 193 L N -0.042 121.263 121.223 0.136 0.000 2.187 193 L HA -0.224 4.213 4.340 0.163 0.000 0.213 193 L C 2.085 179.070 176.870 0.192 0.000 1.100 193 L CA 1.743 56.582 54.840 -0.003 0.000 0.765 193 L CB -0.717 41.128 42.059 -0.355 0.000 0.904 193 L HN 0.327 nan 8.230 nan 0.000 0.437 194 W N -0.230 121.221 121.300 0.251 0.000 2.413 194 W HA -0.145 4.612 4.660 0.162 0.000 0.315 194 W C 2.499 179.161 176.519 0.238 0.000 1.186 194 W CA 1.809 59.377 57.345 0.372 0.000 1.326 194 W CB -0.163 29.631 29.460 0.556 0.000 1.153 194 W HN 0.123 nan 8.180 nan 0.000 0.489 195 I N 0.864 121.819 120.570 0.641 0.000 2.454 195 I HA -0.228 4.040 4.170 0.163 0.000 0.254 195 I C 1.835 178.012 176.117 0.101 0.000 1.156 195 I CA 1.686 63.132 61.300 0.244 0.000 1.433 195 I CB -0.157 37.665 38.000 -0.296 0.000 1.082 195 I HN 0.036 nan 8.210 nan 0.000 0.432 196 V N -2.206 117.762 119.914 0.091 0.000 3.650 196 V HA 0.402 4.619 4.120 0.163 0.000 0.271 196 V C 1.311 177.404 176.094 -0.001 0.000 1.281 196 V CA 0.318 62.633 62.300 0.025 0.000 1.120 196 V CB -1.111 30.717 31.823 0.009 0.000 0.856 196 V HN 0.235 nan 8.190 nan 0.000 0.443 197 G N 1.338 110.138 108.800 -0.001 0.000 2.485 197 G HA2 0.267 4.324 3.960 0.163 0.000 0.260 197 G HA3 0.267 4.324 3.960 0.163 0.000 0.260 197 G C 1.105 175.957 174.900 -0.079 0.000 1.459 197 G CA 0.664 45.740 45.100 -0.040 0.000 1.060 197 G HN 0.538 nan 8.290 nan 0.000 0.546 198 T N -2.580 111.926 114.554 -0.079 0.000 3.055 198 T HA 0.023 4.471 4.350 0.163 0.000 0.265 198 T C 1.665 176.254 174.700 -0.185 0.000 1.111 198 T CA 1.610 63.660 62.100 -0.084 0.000 1.118 198 T CB -0.047 68.808 68.868 -0.022 0.000 0.909 198 T HN 0.412 nan 8.240 nan 0.000 0.501 199 E N 1.079 121.050 120.200 -0.381 0.000 2.358 199 E HA 0.305 4.753 4.350 0.163 0.000 0.195 199 E C 1.528 177.704 176.600 -0.707 0.000 1.010 199 E CA 0.638 56.627 56.400 -0.685 0.000 0.856 199 E CB -0.144 28.716 29.700 -1.400 0.000 0.795 199 E HN 0.698 nan 8.360 nan 0.000 0.504 200 G N -0.163 108.381 108.800 -0.425 0.000 3.414 200 G HA2 0.429 4.487 3.960 0.163 0.000 0.189 200 G HA3 0.429 4.487 3.960 0.163 0.000 0.189 200 G C 1.063 176.016 174.900 0.088 0.000 1.329 200 G CA -0.014 45.022 45.100 -0.107 0.000 0.851 200 G HN 0.165 nan 8.290 nan 0.000 0.671 201 A N -0.918 121.995 122.820 0.155 0.000 1.851 201 A HA 0.375 4.792 4.320 0.163 0.000 0.216 201 A C 1.859 179.460 177.584 0.029 0.000 1.195 201 A CA 2.503 54.592 52.037 0.087 0.000 0.622 201 A CB -1.163 17.850 19.000 0.021 0.000 0.831 201 A HN 2.475 nan 8.150 nan 0.000 0.444 202 G N -1.598 107.204 108.800 0.003 0.000 2.742 202 G HA2 0.066 4.124 3.960 0.163 0.000 0.257 202 G HA3 0.066 4.124 3.960 0.163 0.000 0.257 202 G C 0.310 175.205 174.900 -0.008 0.000 1.143 202 G CA 0.516 45.610 45.100 -0.010 0.000 1.064 202 G HN 1.773 nan 8.290 nan 0.000 0.529 203 V N -2.607 117.299 119.914 -0.013 0.000 3.319 203 V HA 0.668 4.886 4.120 0.163 0.000 0.317 203 V C 0.507 176.589 176.094 -0.019 0.000 1.411 203 V CA 0.035 62.327 62.300 -0.014 0.000 1.112 203 V CB 0.911 32.725 31.823 -0.016 0.000 1.031 203 V HN 0.797 nan 8.190 nan 0.000 0.448 204 V N 1.436 121.336 119.914 -0.023 0.000 2.524 204 V HA 0.792 5.009 4.120 0.163 0.000 0.297 204 V C 0.977 177.058 176.094 -0.021 0.000 1.035 204 V CA -0.096 62.184 62.300 -0.032 0.000 0.867 204 V CB 1.146 32.934 31.823 -0.057 0.000 1.004 204 V HN 0.448 nan 8.190 nan 0.000 0.426 205 G N 2.077 110.872 108.800 -0.008 0.000 2.690 205 G HA2 0.254 4.312 3.960 0.163 0.000 0.239 205 G HA3 0.254 4.312 3.960 0.163 0.000 0.239 205 G C 0.881 175.795 174.900 0.024 0.000 1.233 205 G CA -0.186 44.923 45.100 0.015 0.000 0.847 205 G HN 0.842 nan 8.290 nan 0.000 0.588 206 L N 1.450 122.706 121.223 0.055 0.000 2.191 206 L HA 0.043 4.480 4.340 0.163 0.000 0.212 206 L C 2.596 179.529 176.870 0.105 0.000 1.103 206 L CA 1.780 56.672 54.840 0.085 0.000 0.769 206 L CB -0.382 41.748 42.059 0.119 0.000 0.908 206 L HN 0.692 nan 8.230 nan 0.000 0.438 207 G N 0.359 109.236 108.800 0.128 0.000 2.505 207 G HA2 -0.223 3.835 3.960 0.163 0.000 0.214 207 G HA3 -0.223 3.835 3.960 0.163 0.000 0.214 207 G C 1.389 176.329 174.900 0.066 0.000 1.237 207 G CA 0.813 46.056 45.100 0.238 0.000 0.802 207 G HN 0.246 nan 8.290 nan 0.000 0.549 208 I N 1.385 121.944 120.570 -0.019 0.000 2.194 208 I HA -0.168 4.099 4.170 0.163 0.000 0.246 208 I C 2.453 178.443 176.117 -0.212 0.000 1.093 208 I CA 1.344 62.546 61.300 -0.163 0.000 1.355 208 I CB -1.305 36.630 38.000 -0.109 0.000 1.046 208 I HN 0.377 nan 8.210 nan 0.000 0.413 209 E N 0.881 121.004 120.200 -0.129 0.000 2.058 209 E HA -0.216 4.232 4.350 0.163 0.000 0.194 209 E C 2.005 178.540 176.600 -0.108 0.000 0.997 209 E CA 2.202 58.504 56.400 -0.163 0.000 0.801 209 E CB 0.097 29.768 29.700 -0.048 0.000 0.746 209 E HN 0.443 nan 8.360 nan 0.000 0.450 210 T N 1.657 116.214 114.554 0.004 0.000 2.962 210 T HA -0.085 4.362 4.350 0.163 0.000 0.270 210 T C 1.745 176.418 174.700 -0.044 0.000 1.088 210 T CA 0.469 62.618 62.100 0.081 0.000 1.127 210 T CB -0.024 68.930 68.868 0.143 0.000 0.883 210 T HN 0.175 nan 8.240 nan 0.000 0.493 211 L N 0.552 121.534 121.223 -0.401 0.000 2.068 211 L HA 0.037 4.475 4.340 0.163 0.000 0.204 211 L C 2.817 179.476 176.870 -0.352 0.000 1.076 211 L CA 1.246 55.656 54.840 -0.717 0.000 0.753 211 L CB -0.667 40.711 42.059 -1.134 0.000 0.910 211 L HN 0.271 nan 8.230 nan 0.000 0.439 212 A N 0.140 122.768 122.820 -0.320 0.000 1.865 212 A HA -0.273 4.145 4.320 0.163 0.000 0.217 212 A C 1.927 179.392 177.584 -0.199 0.000 1.191 212 A CA 1.792 53.651 52.037 -0.297 0.000 0.623 212 A CB -1.037 17.719 19.000 -0.406 0.000 0.826 212 A HN 0.422 nan 8.150 nan 0.000 0.444 213 F N -0.689 119.202 119.950 -0.100 0.000 2.161 213 F HA -0.193 4.435 4.527 0.169 0.000 0.300 213 F C 2.500 178.357 175.800 0.095 0.000 1.089 213 F CA 1.472 59.459 58.000 -0.021 0.000 1.282 213 F CB -0.480 38.565 39.000 0.075 0.000 1.010 213 F HN 0.215 nan 8.300 nan 0.000 0.485 214 M N -0.169 119.604 119.600 0.288 0.000 2.086 214 M HA -0.162 4.416 4.480 0.163 0.000 0.261 214 M C 2.123 178.483 176.300 0.101 0.000 1.067 214 M CA 1.630 57.078 55.300 0.246 0.000 1.116 214 M CB -0.526 32.186 32.600 0.187 0.000 1.348 214 M HN 0.028 nan 8.290 nan 0.000 0.407 215 V N 1.112 121.037 119.914 0.019 0.000 2.261 215 V HA -0.304 3.914 4.120 0.163 0.000 0.246 215 V C 2.604 178.717 176.094 0.031 0.000 1.047 215 V CA 1.661 63.955 62.300 -0.011 0.000 1.015 215 V CB -0.916 30.863 31.823 -0.073 0.000 0.642 215 V HN 0.480 nan 8.190 nan 0.000 0.446 216 L N -0.130 121.101 121.223 0.013 0.000 2.012 216 L HA -0.220 4.218 4.340 0.163 0.000 0.210 216 L C 2.507 179.493 176.870 0.193 0.000 1.073 216 L CA 1.839 56.696 54.840 0.028 0.000 0.748 216 L CB -0.806 41.111 42.059 -0.237 0.000 0.891 216 L HN 0.367 nan 8.230 nan 0.000 0.431 217 D N -0.554 120.010 120.400 0.273 0.000 2.084 217 D HA -0.192 4.546 4.640 0.163 0.000 0.194 217 D C 2.179 178.604 176.300 0.209 0.000 0.990 217 D CA 1.455 55.652 54.000 0.328 0.000 0.826 217 D CB -0.393 40.675 40.800 0.446 0.000 0.971 217 D HN 0.173 nan 8.370 nan 0.000 0.453 218 V N 1.012 121.001 119.914 0.125 0.000 2.287 218 V HA -0.262 3.956 4.120 0.163 0.000 0.248 218 V C 2.132 178.300 176.094 0.123 0.000 1.053 218 V CA 2.606 64.948 62.300 0.070 0.000 1.027 218 V CB -0.684 31.137 31.823 -0.004 0.000 0.646 218 V HN 0.195 nan 8.190 nan 0.000 0.447 219 T N 0.568 115.200 114.554 0.129 0.000 2.788 219 T HA -0.062 4.385 4.350 0.163 0.000 0.268 219 T C 1.960 176.806 174.700 0.245 0.000 1.044 219 T CA 1.560 63.756 62.100 0.161 0.000 1.139 219 T CB -0.529 68.418 68.868 0.130 0.000 0.867 219 T HN 0.694 nan 8.240 nan 0.000 0.454 220 A N 0.893 123.870 122.820 0.262 0.000 1.968 220 A HA 0.042 4.460 4.320 0.163 0.000 0.217 220 A C 2.186 179.947 177.584 0.296 0.000 1.169 220 A CA 1.212 53.437 52.037 0.313 0.000 0.638 220 A CB -0.175 18.993 19.000 0.279 0.000 0.812 220 A HN 0.268 nan 8.150 nan 0.000 0.446 221 K N -0.706 119.851 120.400 0.261 0.000 2.079 221 K HA 0.162 4.579 4.320 0.163 0.000 0.214 221 K C 1.848 178.688 176.600 0.400 0.000 1.024 221 K CA 1.196 57.652 56.287 0.282 0.000 0.948 221 K CB -0.839 31.796 32.500 0.225 0.000 0.830 221 K HN 0.068 nan 8.250 nan 0.000 0.452 222 V N 0.890 120.998 119.914 0.323 0.000 2.332 222 V HA -0.198 4.020 4.120 0.163 0.000 0.248 222 V C 2.185 178.531 176.094 0.420 0.000 1.055 222 V CA 2.297 64.810 62.300 0.355 0.000 1.038 222 V CB -1.125 30.751 31.823 0.089 0.000 0.651 222 V HN 0.594 nan 8.190 nan 0.000 0.450 223 G N -1.070 107.916 108.800 0.310 0.000 2.418 223 G HA2 -0.295 3.763 3.960 0.163 0.000 0.217 223 G HA3 -0.295 3.763 3.960 0.163 0.000 0.217 223 G C 1.560 176.669 174.900 0.348 0.000 1.158 223 G CA 0.937 46.215 45.100 0.296 0.000 0.771 223 G HN 0.477 nan 8.290 nan 0.000 0.545 224 F N 2.209 122.291 119.950 0.219 0.000 2.075 224 F HA 0.029 4.656 4.527 0.168 0.000 0.297 224 F C 2.655 178.536 175.800 0.135 0.000 1.113 224 F CA 1.836 59.930 58.000 0.157 0.000 1.218 224 F CB -0.491 38.608 39.000 0.166 0.000 0.984 224 F HN 0.138 nan 8.300 nan 0.000 0.472 225 G N -0.112 108.956 108.800 0.446 0.000 2.514 225 G HA2 -0.375 3.683 3.960 0.163 0.000 0.217 225 G HA3 -0.375 3.683 3.960 0.163 0.000 0.217 225 G C 1.764 176.698 174.900 0.056 0.000 1.198 225 G CA 0.988 46.157 45.100 0.114 0.000 0.780 225 G HN 0.494 nan 8.290 nan 0.000 0.565 226 F N 0.916 121.086 119.950 0.367 0.000 2.043 226 F HA -0.244 4.380 4.527 0.162 0.000 0.297 226 F C 2.861 178.700 175.800 0.064 0.000 1.118 226 F CA 1.921 60.122 58.000 0.335 0.000 1.202 226 F CB -0.199 38.972 39.000 0.285 0.000 0.965 226 F HN 0.036 nan 8.300 nan 0.000 0.482 227 V N 0.353 120.263 119.914 -0.006 0.000 2.332 227 V HA -0.311 3.907 4.120 0.163 0.000 0.248 227 V C 2.150 178.043 176.094 -0.334 0.000 1.055 227 V CA 1.859 64.027 62.300 -0.221 0.000 1.038 227 V CB -0.794 30.920 31.823 -0.182 0.000 0.651 227 V HN 0.453 nan 8.190 nan 0.000 0.450 228 L N -0.459 120.521 121.223 -0.405 0.000 2.027 228 L HA -0.040 4.398 4.340 0.163 0.000 0.206 228 L C 1.990 178.593 176.870 -0.445 0.000 1.074 228 L CA 1.940 56.499 54.840 -0.467 0.000 0.745 228 L CB -0.593 41.155 42.059 -0.519 0.000 0.898 228 L HN 0.144 nan 8.230 nan 0.000 0.433 229 L N -0.581 120.353 121.223 -0.482 0.000 2.610 229 L HA 0.018 4.456 4.340 0.163 0.000 0.232 229 L C 2.229 178.915 176.870 -0.308 0.000 1.149 229 L CA 0.897 55.386 54.840 -0.585 0.000 0.872 229 L CB -1.339 40.192 42.059 -0.880 0.000 0.992 229 L HN 0.332 nan 8.230 nan 0.000 0.447 230 R N -1.044 119.275 120.500 -0.300 0.000 2.282 230 R HA 0.163 4.600 4.340 0.163 0.000 0.195 230 R C 0.942 177.119 176.300 -0.205 0.000 0.909 230 R CA 0.092 56.035 56.100 -0.262 0.000 1.039 230 R CB 0.358 30.378 30.300 -0.467 0.000 1.015 230 R HN 0.131 nan 8.270 nan 0.000 0.513 231 S N -0.144 115.419 115.700 -0.227 0.000 2.614 231 S HA 0.184 4.752 4.470 0.163 0.000 0.265 231 S C 0.789 175.305 174.600 -0.140 0.000 1.303 231 S CA -0.440 57.649 58.200 -0.184 0.000 1.000 231 S CB 1.351 64.421 63.200 -0.216 0.000 0.935 231 S HN 0.228 nan 8.310 nan 0.000 0.551 232 R N 0.642 121.079 120.500 -0.105 0.000 2.210 232 R HA 0.126 4.564 4.340 0.163 0.000 0.203 232 R C 2.229 178.483 176.300 -0.077 0.000 1.010 232 R CA 0.647 56.705 56.100 -0.071 0.000 1.008 232 R CB -0.348 29.923 30.300 -0.049 0.000 0.923 232 R HN 0.706 nan 8.270 nan 0.000 0.469 233 A N 2.036 124.791 122.820 -0.108 0.000 2.024 233 A HA -0.156 4.261 4.320 0.163 0.000 0.220 233 A C 2.098 179.600 177.584 -0.136 0.000 1.164 233 A CA 1.332 53.305 52.037 -0.107 0.000 0.643 233 A CB -0.644 18.283 19.000 -0.121 0.000 0.806 233 A HN 0.453 nan 8.150 nan 0.000 0.451 234 I N -3.128 117.308 120.570 -0.224 0.000 3.111 234 I HA 0.148 4.416 4.170 0.163 0.000 0.272 234 I C 0.139 176.263 176.117 0.013 0.000 1.268 234 I CA 0.269 61.416 61.300 -0.255 0.000 1.467 234 I CB -0.259 37.473 38.000 -0.447 0.000 1.087 234 I HN 0.036 nan 8.210 nan 0.000 0.467 235 L N 3.662 124.885 121.223 -0.000 0.000 2.358 235 L HA 0.550 4.987 4.340 0.163 0.000 0.274 235 L C 0.803 177.695 176.870 0.037 0.000 1.136 235 L CA 0.126 54.988 54.840 0.037 0.000 0.970 235 L CB -0.344 41.726 42.059 0.019 0.000 1.314 235 L HN 0.532 nan 8.230 nan 0.000 0.427 236 G N 2.175 111.011 108.800 0.061 0.000 2.698 236 G HA2 -0.162 3.896 3.960 0.163 0.000 0.225 236 G HA3 -0.162 3.896 3.960 0.163 0.000 0.225 236 G C -0.463 174.465 174.900 0.046 0.000 1.345 236 G CA -0.778 44.350 45.100 0.047 0.000 0.871 236 G HN 0.664 nan 8.290 nan 0.000 0.540 237 E N -1.837 118.381 120.200 0.030 0.000 7.387 237 E HA -0.021 4.427 4.350 0.163 0.000 0.318 237 E C -0.106 176.515 176.600 0.034 0.000 0.824 237 E CA 1.538 57.953 56.400 0.024 0.000 1.347 237 E CB -0.861 28.849 29.700 0.016 0.000 0.927 237 E HN 1.166 nan 8.360 nan 0.000 0.269 238 T N 3.573 118.139 114.554 0.021 0.000 3.064 238 T HA 0.371 4.819 4.350 0.163 0.000 0.367 238 T C 0.266 174.969 174.700 0.006 0.000 1.202 238 T CA -0.812 61.299 62.100 0.019 0.000 1.133 238 T CB 0.837 69.712 68.868 0.012 0.000 1.074 238 T HN 0.235 nan 8.240 nan 0.000 0.519 239 E N 1.667 121.869 120.200 0.004 0.000 4.616 239 E HA 0.742 5.190 4.350 0.163 0.000 0.487 239 E C 1.321 177.915 176.600 -0.011 0.000 1.290 239 E CA 0.328 56.723 56.400 -0.008 0.000 3.081 239 E CB 0.228 29.918 29.700 -0.016 0.000 1.792 239 E HN 0.599 nan 8.360 nan 0.000 0.672 240 A N -1.641 121.168 122.820 -0.017 0.000 1.583 240 A HA 0.151 4.569 4.320 0.163 0.000 0.191 240 A C -2.098 175.473 177.584 -0.023 0.000 2.021 240 A CA -0.278 51.748 52.037 -0.018 0.000 1.623 240 A CB -1.232 17.759 19.000 -0.014 0.000 1.582 240 A HN 0.468 nan 8.150 nan 0.000 0.283 241 P HA 0.355 nan 4.420 nan 0.000 0.266 241 P C 0.120 177.399 177.300 -0.034 0.000 1.193 241 P CA 1.196 64.280 63.100 -0.027 0.000 0.770 241 P CB 0.732 32.415 31.700 -0.027 0.000 0.836 242 E N 0.000 120.183 120.200 -0.028 0.000 2.725 242 E HA 0.000 4.448 4.350 0.163 0.000 0.291 242 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 242 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440