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 2pk2_1_C DATA FIRST_RESID 8 DATA SEQUENCE NNKRWYFTRE QLENSPSRRF GVDPDKELSY RQQAANLLQD MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMIQSFTR FPGNSVAPAA LFLAAKVEEQ PKKLEHVIKV DATA SEQUENCE AHTCLHPQES LPDTRSEAYL QQVQDLVILE SIILQTLGFE LTIDHPHTHV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF SLQYTPPVVA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDA TVTLELLDEL THEFLQILEK TPNRLKRIWN DATA SEQUENCE WRACEA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.680 175.510 0.284 0.000 1.280 8 N CA 0.000 53.253 53.050 0.338 0.000 0.885 8 N CB 0.000 38.655 38.487 0.280 0.000 1.341 9 N N 1.177 119.968 118.700 0.151 0.000 2.401 9 N HA 0.185 4.925 4.740 0.001 0.000 0.264 9 N C -0.097 175.427 175.510 0.023 0.000 1.238 9 N CA -0.166 52.952 53.050 0.112 0.000 0.889 9 N CB 0.370 38.909 38.487 0.086 0.000 1.196 9 N HN 0.428 nan 8.380 nan 0.000 0.511 10 K N 0.004 120.425 120.400 0.035 0.000 3.391 10 K HA -0.223 4.098 4.320 0.001 0.000 0.307 10 K C 0.871 177.359 176.600 -0.186 0.000 1.304 10 K CA 1.317 57.630 56.287 0.042 0.000 0.904 10 K CB -0.632 31.909 32.500 0.068 0.000 1.293 10 K HN 0.677 nan 8.250 nan 0.000 0.470 11 R N -1.758 118.493 120.500 -0.415 0.000 2.287 11 R HA 0.099 4.439 4.340 0.001 0.000 0.197 11 R C 1.236 176.991 176.300 -0.908 0.000 0.900 11 R CA 0.305 56.054 56.100 -0.584 0.000 1.052 11 R CB -0.316 29.593 30.300 -0.652 0.000 1.117 11 R HN 0.220 nan 8.270 nan 0.000 0.568 12 W N 0.603 121.408 121.300 -0.825 0.000 3.290 12 W HA 0.298 4.958 4.660 0.000 0.000 0.287 12 W C -0.542 175.265 176.519 -1.185 0.000 1.288 12 W CA -0.572 56.178 57.345 -0.991 0.000 1.725 12 W CB 0.387 29.340 29.460 -0.844 0.000 1.103 12 W HN -0.068 nan 8.180 nan 0.000 0.670 13 Y N 1.050 121.051 120.300 -0.498 0.000 2.447 13 Y HA 0.398 4.948 4.550 0.001 0.000 0.325 13 Y C -0.354 175.327 175.900 -0.366 0.000 0.976 13 Y CA -1.860 56.001 58.100 -0.399 0.000 1.280 13 Y CB -0.038 38.317 38.460 -0.174 0.000 1.104 13 Y HN -0.258 nan 8.280 nan 0.000 0.486 14 F N -0.854 119.155 119.950 0.098 0.000 2.579 14 F HA 0.781 5.309 4.527 0.000 0.000 0.324 14 F C 0.536 176.344 175.800 0.013 0.000 1.058 14 F CA -1.601 56.418 58.000 0.032 0.000 0.944 14 F CB 1.053 40.059 39.000 0.008 0.000 1.245 14 F HN 0.307 nan 8.300 nan 0.000 0.477 15 T N -2.056 112.631 114.554 0.223 0.000 2.652 15 T HA 0.096 4.446 4.350 0.001 0.000 0.319 15 T C 1.115 175.881 174.700 0.109 0.000 1.029 15 T CA -0.307 61.861 62.100 0.114 0.000 0.990 15 T CB 0.501 69.405 68.868 0.060 0.000 1.098 15 T HN 0.832 nan 8.240 nan 0.000 0.520 16 R N 0.389 120.926 120.500 0.063 0.000 2.249 16 R HA -0.135 4.205 4.340 0.001 0.000 0.230 16 R C 2.299 178.596 176.300 -0.005 0.000 1.121 16 R CA 1.351 57.476 56.100 0.042 0.000 0.997 16 R CB -0.588 29.734 30.300 0.037 0.000 0.867 16 R HN 0.750 nan 8.270 nan 0.000 0.465 17 E N 0.380 120.571 120.200 -0.015 0.000 2.136 17 E HA -0.259 4.091 4.350 0.001 0.000 0.202 17 E C 0.886 177.405 176.600 -0.135 0.000 1.019 17 E CA 1.450 57.818 56.400 -0.055 0.000 0.819 17 E CB 0.107 29.784 29.700 -0.039 0.000 0.739 17 E HN 0.498 nan 8.360 nan 0.000 0.458 18 Q N -0.609 119.047 119.800 -0.240 0.000 2.179 18 Q HA 0.167 4.508 4.340 0.001 0.000 0.213 18 Q C 1.834 177.634 176.000 -0.332 0.000 0.833 18 Q CA -0.249 55.263 55.803 -0.485 0.000 0.990 18 Q CB 0.752 28.741 28.738 -1.248 0.000 1.132 18 Q HN 0.298 nan 8.270 nan 0.000 0.493 19 L N 0.032 121.196 121.223 -0.097 0.000 2.071 19 L HA -0.019 4.321 4.340 0.001 0.000 0.201 19 L C 2.175 179.052 176.870 0.012 0.000 1.076 19 L CA 0.929 55.785 54.840 0.027 0.000 0.755 19 L CB -0.055 42.053 42.059 0.081 0.000 0.915 19 L HN 0.131 nan 8.230 nan 0.000 0.445 20 E N 0.031 120.228 120.200 -0.005 0.000 2.511 20 E HA -0.134 4.217 4.350 0.001 0.000 0.196 20 E C 1.234 177.820 176.600 -0.025 0.000 1.066 20 E CA 0.281 56.675 56.400 -0.009 0.000 0.871 20 E CB 0.068 29.763 29.700 -0.008 0.000 0.863 20 E HN 0.404 nan 8.360 nan 0.000 0.520 21 N N 0.782 119.447 118.700 -0.059 0.000 2.353 21 N HA -0.050 4.691 4.740 0.001 0.000 0.185 21 N C 0.262 175.741 175.510 -0.050 0.000 1.098 21 N CA 0.069 53.078 53.050 -0.068 0.000 0.872 21 N CB 0.333 38.748 38.487 -0.121 0.000 0.970 21 N HN 0.007 nan 8.380 nan 0.000 0.467 22 S N 1.470 117.151 115.700 -0.033 0.000 2.571 22 S HA 0.006 4.477 4.470 0.001 0.000 0.298 22 S C -1.496 173.139 174.600 0.058 0.000 1.280 22 S CA -0.896 57.316 58.200 0.019 0.000 1.052 22 S CB 1.115 64.358 63.200 0.071 0.000 0.799 22 S HN 0.013 nan 8.310 nan 0.000 0.501 23 P HA -0.114 nan 4.420 nan 0.000 0.217 23 P C 1.501 178.904 177.300 0.171 0.000 1.158 23 P CA 1.741 64.897 63.100 0.094 0.000 0.887 23 P CB -0.166 31.547 31.700 0.023 0.000 0.792 24 S N -1.452 114.361 115.700 0.188 0.000 2.453 24 S HA -0.088 4.383 4.470 0.001 0.000 0.231 24 S C 1.811 176.478 174.600 0.111 0.000 1.005 24 S CA 0.645 58.973 58.200 0.212 0.000 0.949 24 S CB -0.500 62.877 63.200 0.294 0.000 0.774 24 S HN 0.036 nan 8.310 nan 0.000 0.510 25 R N 1.306 121.855 120.500 0.081 0.000 2.313 25 R HA 0.150 4.490 4.340 0.001 0.000 0.199 25 R C 1.313 177.634 176.300 0.034 0.000 0.958 25 R CA 0.561 56.679 56.100 0.031 0.000 1.047 25 R CB 0.036 30.345 30.300 0.015 0.000 0.955 25 R HN 0.363 nan 8.270 nan 0.000 0.481 26 R N -3.402 117.145 120.500 0.078 0.000 2.637 26 R HA 0.145 4.485 4.340 0.001 0.000 0.262 26 R C 0.436 176.788 176.300 0.086 0.000 0.959 26 R CA -0.221 55.914 56.100 0.057 0.000 1.061 26 R CB -0.270 30.056 30.300 0.044 0.000 1.610 26 R HN -0.005 nan 8.270 nan 0.000 0.548 27 F N 2.634 122.591 119.950 0.012 0.000 2.697 27 F HA 0.313 4.840 4.527 0.000 0.000 0.297 27 F C 0.934 176.746 175.800 0.020 0.000 1.203 27 F CA 0.779 58.791 58.000 0.020 0.000 1.421 27 F CB 0.389 39.414 39.000 0.041 0.000 1.033 27 F HN 0.358 nan 8.300 nan 0.000 0.512 28 G N 0.607 109.442 108.800 0.059 0.000 2.167 28 G HA2 -0.144 3.817 3.960 0.001 0.000 0.194 28 G HA3 -0.144 3.817 3.960 0.001 0.000 0.194 28 G C -0.791 174.127 174.900 0.031 0.000 1.027 28 G CA -0.061 45.051 45.100 0.019 0.000 0.717 28 G HN 0.312 nan 8.290 nan 0.000 0.501 29 V N -0.058 119.864 119.914 0.014 0.000 2.398 29 V HA 0.467 4.587 4.120 0.001 0.000 0.282 29 V C 0.166 176.194 176.094 -0.110 0.000 1.014 29 V CA -1.305 60.952 62.300 -0.072 0.000 0.838 29 V CB 1.507 33.269 31.823 -0.102 0.000 1.018 29 V HN 0.276 nan 8.190 nan 0.000 0.432 30 D N 6.266 126.593 120.400 -0.122 0.000 2.548 30 D HA 0.089 4.729 4.640 0.001 0.000 0.231 30 D C -1.311 174.904 176.300 -0.143 0.000 1.142 30 D CA -1.080 52.853 54.000 -0.111 0.000 0.866 30 D CB 1.647 42.385 40.800 -0.103 0.000 1.190 30 D HN 0.251 nan 8.370 nan 0.000 0.469 31 P HA -0.141 nan 4.420 nan 0.000 0.217 31 P C 0.677 177.901 177.300 -0.126 0.000 1.148 31 P CA 1.083 64.124 63.100 -0.098 0.000 0.828 31 P CB 0.183 31.849 31.700 -0.056 0.000 0.783 32 D N -1.238 119.089 120.400 -0.122 0.000 2.263 32 D HA -0.150 4.490 4.640 0.001 0.000 0.208 32 D C 1.135 177.319 176.300 -0.193 0.000 0.971 32 D CA 0.918 54.844 54.000 -0.123 0.000 0.867 32 D CB -0.152 40.592 40.800 -0.094 0.000 0.929 32 D HN -0.121 nan 8.370 nan 0.000 0.492 33 K N 0.197 120.419 120.400 -0.296 0.000 3.095 33 K HA 0.225 4.545 4.320 0.001 0.000 0.220 33 K C -0.115 176.021 176.600 -0.773 0.000 1.216 33 K CA 0.015 55.973 56.287 -0.548 0.000 1.167 33 K CB -0.036 32.097 32.500 -0.611 0.000 1.199 33 K HN 0.133 nan 8.250 nan 0.000 0.458 34 E N -0.981 118.950 120.200 -0.449 0.000 2.684 34 E HA 0.080 4.430 4.350 0.001 0.000 0.204 34 E C 0.424 176.901 176.600 -0.206 0.000 0.900 34 E CA -0.127 56.049 56.400 -0.374 0.000 1.481 34 E CB 0.197 29.755 29.700 -0.237 0.000 1.468 34 E HN 0.032 nan 8.360 nan 0.000 0.778 35 L N 1.734 122.874 121.223 -0.139 0.000 2.627 35 L HA 0.123 4.464 4.340 0.001 0.000 0.233 35 L C 1.380 178.220 176.870 -0.051 0.000 1.144 35 L CA 1.238 56.034 54.840 -0.074 0.000 0.892 35 L CB -0.642 41.388 42.059 -0.049 0.000 1.039 35 L HN 0.082 nan 8.230 nan 0.000 0.442 36 S N -2.974 112.688 115.700 -0.064 0.000 2.564 36 S HA 0.041 4.511 4.470 0.001 0.000 0.231 36 S C 1.735 176.390 174.600 0.093 0.000 1.067 36 S CA -0.213 57.988 58.200 0.002 0.000 0.908 36 S CB -0.124 63.071 63.200 -0.009 0.000 0.809 36 S HN 0.170 nan 8.310 nan 0.000 0.491 37 Y N 2.776 122.943 120.300 -0.221 0.000 2.184 37 Y HA 0.225 4.775 4.550 0.001 0.000 0.290 37 Y C 2.614 178.395 175.900 -0.199 0.000 1.129 37 Y CA 0.183 58.097 58.100 -0.309 0.000 1.144 37 Y CB -0.521 37.520 38.460 -0.698 0.000 0.995 37 Y HN 0.145 nan 8.280 nan 0.000 0.513 38 R N 0.168 120.655 120.500 -0.022 0.000 2.082 38 R HA -0.202 4.139 4.340 0.001 0.000 0.228 38 R C 2.140 178.447 176.300 0.011 0.000 1.140 38 R CA 1.743 57.816 56.100 -0.044 0.000 0.920 38 R CB -0.833 29.346 30.300 -0.203 0.000 0.828 38 R HN 0.445 nan 8.270 nan 0.000 0.430 39 Q N 0.709 120.524 119.800 0.026 0.000 1.978 39 Q HA -0.318 4.023 4.340 0.001 0.000 0.211 39 Q C 2.303 178.339 176.000 0.061 0.000 1.013 39 Q CA 2.057 57.899 55.803 0.066 0.000 0.869 39 Q CB -0.370 28.397 28.738 0.047 0.000 0.953 39 Q HN 0.399 nan 8.270 nan 0.000 0.415 40 Q N -0.102 119.720 119.800 0.037 0.000 2.028 40 Q HA -0.280 4.060 4.340 0.001 0.000 0.213 40 Q C 2.017 178.032 176.000 0.026 0.000 1.017 40 Q CA 2.044 57.860 55.803 0.022 0.000 0.875 40 Q CB -0.297 28.441 28.738 0.001 0.000 0.962 40 Q HN 0.461 nan 8.270 nan 0.000 0.413 41 A N -0.060 122.777 122.820 0.028 0.000 2.070 41 A HA -0.002 4.318 4.320 0.001 0.000 0.220 41 A C 1.971 179.593 177.584 0.063 0.000 1.159 41 A CA 1.485 53.549 52.037 0.045 0.000 0.656 41 A CB -0.478 18.564 19.000 0.070 0.000 0.800 41 A HN 0.543 nan 8.150 nan 0.000 0.453 42 A N -0.393 122.470 122.820 0.073 0.000 2.251 42 A HA 0.063 4.384 4.320 0.001 0.000 0.209 42 A C 1.460 179.115 177.584 0.117 0.000 1.187 42 A CA 0.811 52.895 52.037 0.078 0.000 0.823 42 A CB -0.526 18.530 19.000 0.093 0.000 0.846 42 A HN 0.712 nan 8.150 nan 0.000 0.486 43 N N -0.313 118.443 118.700 0.092 0.000 2.405 43 N HA 0.035 4.776 4.740 0.001 0.000 0.175 43 N C 0.843 176.387 175.510 0.056 0.000 1.051 43 N CA 0.248 53.348 53.050 0.084 0.000 0.899 43 N CB 0.132 38.648 38.487 0.049 0.000 1.000 43 N HN 0.235 nan 8.380 nan 0.000 0.451 44 L N 0.515 121.764 121.223 0.044 0.000 2.341 44 L HA 0.124 4.465 4.340 0.001 0.000 0.214 44 L C 1.911 178.799 176.870 0.030 0.000 1.115 44 L CA 0.786 55.644 54.840 0.030 0.000 0.820 44 L CB -1.333 40.739 42.059 0.022 0.000 0.944 44 L HN 0.170 nan 8.230 nan 0.000 0.452 45 L N -0.086 121.160 121.223 0.039 0.000 1.989 45 L HA -0.230 4.110 4.340 0.001 0.000 0.211 45 L C 2.560 179.450 176.870 0.034 0.000 1.071 45 L CA 1.478 56.334 54.840 0.026 0.000 0.749 45 L CB -0.420 41.645 42.059 0.011 0.000 0.890 45 L HN 0.274 nan 8.230 nan 0.000 0.431 46 Q N -1.171 118.676 119.800 0.077 0.000 2.515 46 Q HA -0.130 4.210 4.340 0.001 0.000 0.212 46 Q C 0.919 176.939 176.000 0.033 0.000 0.970 46 Q CA 0.989 56.844 55.803 0.086 0.000 0.941 46 Q CB 0.175 29.008 28.738 0.159 0.000 0.998 46 Q HN 0.424 nan 8.270 nan 0.000 0.518 47 D N -1.501 118.914 120.400 0.026 0.000 3.050 47 D HA 0.011 4.651 4.640 0.001 0.000 0.281 47 D C 1.227 177.530 176.300 0.006 0.000 1.246 47 D CA 0.230 54.238 54.000 0.013 0.000 1.073 47 D CB -0.281 40.527 40.800 0.014 0.000 1.382 47 D HN 0.233 nan 8.370 nan 0.000 0.433 48 M N 0.924 120.529 119.600 0.007 0.000 2.358 48 M HA -0.028 4.452 4.480 0.001 0.000 0.264 48 M C 1.547 177.840 176.300 -0.012 0.000 1.064 48 M CA 1.505 56.804 55.300 -0.001 0.000 1.093 48 M CB 0.019 32.622 32.600 0.004 0.000 1.401 48 M HN 0.028 nan 8.290 nan 0.000 0.440 49 G N -0.569 108.227 108.800 -0.006 0.000 2.437 49 G HA2 -0.112 3.848 3.960 0.001 0.000 0.212 49 G HA3 -0.112 3.848 3.960 0.001 0.000 0.212 49 G C 0.804 175.696 174.900 -0.014 0.000 1.174 49 G CA -0.213 44.880 45.100 -0.012 0.000 0.811 49 G HN 0.496 nan 8.290 nan 0.000 0.537 50 Q N 0.544 120.340 119.800 -0.006 0.000 3.034 50 Q HA 0.235 4.576 4.340 0.001 0.000 0.249 50 Q C 1.090 177.082 176.000 -0.014 0.000 1.282 50 Q CA 0.167 55.966 55.803 -0.006 0.000 0.918 50 Q CB 0.021 28.759 28.738 0.001 0.000 1.772 50 Q HN 0.409 nan 8.270 nan 0.000 0.498 51 R N -0.706 119.777 120.500 -0.028 0.000 4.109 51 R HA 0.090 4.430 4.340 0.001 0.000 0.101 51 R C 0.315 176.575 176.300 -0.067 0.000 0.690 51 R CA -0.042 56.033 56.100 -0.042 0.000 1.473 51 R CB 0.164 30.437 30.300 -0.045 0.000 1.608 51 R HN 0.219 nan 8.270 nan 0.000 0.431 52 L N 2.318 123.489 121.223 -0.087 0.000 2.803 52 L HA 0.330 4.670 4.340 0.001 0.000 0.241 52 L C 0.051 176.886 176.870 -0.059 0.000 1.404 52 L CA -0.199 54.570 54.840 -0.118 0.000 1.211 52 L CB -0.678 41.283 42.059 -0.162 0.000 1.585 52 L HN 0.273 nan 8.230 nan 0.000 0.430 53 N N -0.131 118.544 118.700 -0.041 0.000 2.696 53 N HA -0.212 4.528 4.740 0.001 0.000 0.249 53 N C -0.103 175.399 175.510 -0.015 0.000 1.090 53 N CA 0.578 53.615 53.050 -0.021 0.000 0.716 53 N CB -0.997 37.482 38.487 -0.014 0.000 1.020 53 N HN 0.338 nan 8.380 nan 0.000 0.548 54 V N 1.501 121.404 119.914 -0.018 0.000 2.475 54 V HA -0.007 4.114 4.120 0.001 0.000 0.292 54 V C 1.106 177.194 176.094 -0.010 0.000 1.003 54 V CA 0.495 62.787 62.300 -0.013 0.000 1.120 54 V CB 0.123 31.936 31.823 -0.016 0.000 0.937 54 V HN 0.530 nan 8.190 nan 0.000 0.476 55 S N 4.488 120.182 115.700 -0.010 0.000 2.580 55 S HA -0.000 4.470 4.470 0.001 0.000 0.266 55 S C 0.992 175.586 174.600 -0.010 0.000 1.354 55 S CA 0.099 58.296 58.200 -0.005 0.000 1.008 55 S CB 0.662 63.858 63.200 -0.007 0.000 0.898 55 S HN 0.740 nan 8.310 nan 0.000 0.555 56 Q N 0.128 119.933 119.800 0.008 0.000 2.135 56 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 56 Q C 1.730 177.687 176.000 -0.073 0.000 0.981 56 Q CA 1.304 57.101 55.803 -0.009 0.000 0.856 56 Q CB -0.710 28.057 28.738 0.047 0.000 0.902 56 Q HN 0.697 nan 8.270 nan 0.000 0.425 57 L N 0.109 121.294 121.223 -0.062 0.000 2.010 57 L HA -0.250 4.090 4.340 0.001 0.000 0.219 57 L C 2.001 178.823 176.870 -0.080 0.000 1.077 57 L CA 2.583 57.385 54.840 -0.064 0.000 0.773 57 L CB -1.524 40.513 42.059 -0.038 0.000 0.892 57 L HN 0.322 nan 8.230 nan 0.000 0.436 58 T N -0.977 113.538 114.554 -0.066 0.000 3.055 58 T HA -0.001 4.349 4.350 0.001 0.000 0.265 58 T C 1.979 176.622 174.700 -0.094 0.000 1.111 58 T CA 0.680 62.737 62.100 -0.073 0.000 1.118 58 T CB 0.066 68.912 68.868 -0.038 0.000 0.909 58 T HN 0.211 nan 8.240 nan 0.000 0.501 59 I N 1.226 121.738 120.570 -0.096 0.000 2.480 59 I HA -0.033 4.137 4.170 0.001 0.000 0.251 59 I C 2.251 178.251 176.117 -0.196 0.000 1.124 59 I CA 0.667 61.908 61.300 -0.098 0.000 1.444 59 I CB -0.027 37.951 38.000 -0.036 0.000 1.098 59 I HN 0.143 nan 8.210 nan 0.000 0.428 60 N N 0.163 118.686 118.700 -0.296 0.000 2.207 60 N HA -0.100 4.641 4.740 0.001 0.000 0.182 60 N C 1.795 176.982 175.510 -0.537 0.000 1.020 60 N CA 1.890 54.574 53.050 -0.610 0.000 0.858 60 N CB -0.537 37.393 38.487 -0.928 0.000 0.991 60 N HN 0.327 nan 8.380 nan 0.000 0.427 61 T N 0.947 115.342 114.554 -0.266 0.000 2.721 61 T HA -0.128 4.222 4.350 0.001 0.000 0.268 61 T C 1.928 176.306 174.700 -0.537 0.000 1.038 61 T CA 1.500 63.437 62.100 -0.271 0.000 1.145 61 T CB -0.281 68.352 68.868 -0.392 0.000 0.858 61 T HN 0.298 nan 8.240 nan 0.000 0.459 62 A N 0.380 123.017 122.820 -0.305 0.000 2.218 62 A HA 0.338 4.658 4.320 0.001 0.000 0.209 62 A C 2.074 179.644 177.584 -0.024 0.000 1.168 62 A CA 0.068 52.034 52.037 -0.118 0.000 0.804 62 A CB -0.361 18.602 19.000 -0.063 0.000 0.834 62 A HN 0.434 nan 8.150 nan 0.000 0.482 63 I N -0.756 119.745 120.570 -0.116 0.000 3.059 63 I HA -0.028 4.142 4.170 0.001 0.000 0.270 63 I C 1.653 177.784 176.117 0.023 0.000 1.238 63 I CA 1.014 62.245 61.300 -0.116 0.000 1.478 63 I CB 0.180 37.947 38.000 -0.387 0.000 1.097 63 I HN 0.155 nan 8.210 nan 0.000 0.455 64 V N -0.892 119.082 119.914 0.100 0.000 3.661 64 V HA -0.005 4.116 4.120 0.001 0.000 0.271 64 V C 1.385 177.674 176.094 0.325 0.000 1.315 64 V CA 0.270 62.685 62.300 0.192 0.000 1.072 64 V CB 0.023 31.955 31.823 0.182 0.000 0.830 64 V HN 0.221 nan 8.190 nan 0.000 0.443 65 Y N -0.417 119.910 120.300 0.045 0.000 2.502 65 Y HA 0.212 4.762 4.550 0.000 0.000 0.295 65 Y C 1.658 177.597 175.900 0.066 0.000 1.193 65 Y CA 0.354 58.459 58.100 0.007 0.000 1.295 65 Y CB 0.268 38.702 38.460 -0.044 0.000 1.059 65 Y HN 0.246 nan 8.280 nan 0.000 0.514 66 M N -2.332 117.460 119.600 0.320 0.000 2.583 66 M HA 0.006 4.486 4.480 0.001 0.000 0.217 66 M C 1.578 178.129 176.300 0.419 0.000 1.655 66 M CA 0.890 56.410 55.300 0.368 0.000 1.114 66 M CB -0.175 32.612 32.600 0.311 0.000 1.384 66 M HN 0.143 nan 8.290 nan 0.000 0.562 67 H N 1.489 120.706 119.070 0.244 0.000 2.251 67 H HA -0.208 4.349 4.556 0.001 0.000 0.294 67 H C 2.117 177.581 175.328 0.227 0.000 1.078 67 H CA 2.826 59.009 56.048 0.226 0.000 1.246 67 H CB -0.220 29.635 29.762 0.154 0.000 1.358 67 H HN 0.460 nan 8.280 nan 0.000 0.488 68 R N 0.341 121.023 120.500 0.304 0.000 2.115 68 R HA -0.108 4.232 4.340 0.001 0.000 0.226 68 R C 2.243 178.638 176.300 0.159 0.000 1.100 68 R CA 1.316 57.520 56.100 0.174 0.000 0.980 68 R CB -0.637 29.609 30.300 -0.089 0.000 0.875 68 R HN 0.210 nan 8.270 nan 0.000 0.445 69 F N 0.780 120.739 119.950 0.016 0.000 2.113 69 F HA -0.091 4.437 4.527 0.001 0.000 0.297 69 F C 1.244 176.979 175.800 -0.109 0.000 1.103 69 F CA 1.206 59.147 58.000 -0.098 0.000 1.248 69 F CB -0.306 38.558 39.000 -0.227 0.000 0.999 69 F HN -0.062 nan 8.300 nan 0.000 0.475 70 Y N -0.436 119.772 120.300 -0.154 0.000 2.561 70 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 70 Y C 2.312 178.143 175.900 -0.114 0.000 1.141 70 Y CA 0.506 58.416 58.100 -0.317 0.000 1.303 70 Y CB -0.416 37.825 38.460 -0.366 0.000 1.015 70 Y HN 0.073 nan 8.280 nan 0.000 0.547 71 M N -0.270 119.408 119.600 0.132 0.000 2.108 71 M HA -0.209 4.271 4.480 0.001 0.000 0.261 71 M C 1.854 178.218 176.300 0.108 0.000 1.066 71 M CA 1.766 57.182 55.300 0.192 0.000 1.107 71 M CB -0.710 32.077 32.600 0.312 0.000 1.356 71 M HN 0.325 nan 8.290 nan 0.000 0.406 72 I N -2.700 117.871 120.570 0.002 0.000 3.265 72 I HA -0.025 4.146 4.170 0.001 0.000 0.282 72 I C 1.129 177.138 176.117 -0.180 0.000 1.207 72 I CA 0.171 61.441 61.300 -0.051 0.000 1.449 72 I CB -0.497 37.493 38.000 -0.017 0.000 1.121 72 I HN 0.122 nan 8.210 nan 0.000 0.442 73 Q N 2.134 121.713 119.800 -0.370 0.000 2.298 73 Q HA 0.495 4.836 4.340 0.001 0.000 0.181 73 Q C 0.058 175.979 176.000 -0.131 0.000 1.004 73 Q CA -0.260 55.306 55.803 -0.394 0.000 1.050 73 Q CB 1.505 29.709 28.738 -0.890 0.000 1.254 73 Q HN 0.381 nan 8.270 nan 0.000 0.531 74 S N -1.775 113.905 115.700 -0.034 0.000 2.618 74 S HA 0.547 5.017 4.470 0.001 0.000 0.277 74 S C -0.180 174.618 174.600 0.329 0.000 1.138 74 S CA -0.634 57.651 58.200 0.142 0.000 0.844 74 S CB 0.358 63.476 63.200 -0.136 0.000 1.127 74 S HN 0.423 nan 8.310 nan 0.000 0.474 75 F N -0.047 120.064 119.950 0.269 0.000 2.619 75 F HA 0.197 4.724 4.527 0.000 0.000 0.293 75 F C 2.690 178.586 175.800 0.160 0.000 1.119 75 F CA 0.179 58.303 58.000 0.207 0.000 1.445 75 F CB -0.104 38.906 39.000 0.016 0.000 1.119 75 F HN 0.629 nan 8.300 nan 0.000 0.573 76 T N 0.148 114.882 114.554 0.300 0.000 3.113 76 T HA 0.015 4.365 4.350 0.001 0.000 0.263 76 T C 1.162 175.917 174.700 0.091 0.000 1.143 76 T CA 1.047 63.269 62.100 0.204 0.000 1.090 76 T CB -0.200 68.831 68.868 0.272 0.000 0.922 76 T HN 0.177 nan 8.240 nan 0.000 0.521 77 R N -0.090 120.418 120.500 0.013 0.000 2.522 77 R HA 0.258 4.599 4.340 0.001 0.000 0.373 77 R C -1.629 174.551 176.300 -0.200 0.000 1.062 77 R CA -0.251 55.768 56.100 -0.135 0.000 1.167 77 R CB 0.664 30.776 30.300 -0.314 0.000 1.378 77 R HN 0.090 nan 8.270 nan 0.000 0.662 78 F N 0.286 120.300 119.950 0.106 0.000 2.651 78 F HA 0.261 4.788 4.527 0.000 0.000 0.327 78 F C -2.450 173.453 175.800 0.172 0.000 1.133 78 F CA -2.812 55.262 58.000 0.123 0.000 1.076 78 F CB 1.733 40.800 39.000 0.111 0.000 1.315 78 F HN -0.121 nan 8.300 nan 0.000 0.499 79 P HA 0.177 nan 4.420 nan 0.000 0.263 79 P C 0.852 178.272 177.300 0.200 0.000 1.345 79 P CA 0.465 63.687 63.100 0.202 0.000 1.119 79 P CB 0.327 32.104 31.700 0.128 0.000 1.363 80 G N 3.650 112.584 108.800 0.224 0.000 2.552 80 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 80 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 80 G C 1.425 176.398 174.900 0.121 0.000 1.240 80 G CA 0.402 45.621 45.100 0.198 0.000 0.796 80 G HN 0.326 nan 8.290 nan 0.000 0.568 81 N N 0.658 119.393 118.700 0.057 0.000 2.192 81 N HA -0.080 4.661 4.740 0.001 0.000 0.188 81 N C 1.865 177.394 175.510 0.033 0.000 1.013 81 N CA 1.133 54.201 53.050 0.031 0.000 0.863 81 N CB -0.224 38.262 38.487 -0.002 0.000 0.990 81 N HN 0.206 nan 8.380 nan 0.000 0.430 82 S N -0.360 115.364 115.700 0.040 0.000 2.582 82 S HA 0.210 4.681 4.470 0.001 0.000 0.234 82 S C 1.528 176.121 174.600 -0.011 0.000 0.961 82 S CA -0.323 57.887 58.200 0.017 0.000 0.953 82 S CB 0.486 63.702 63.200 0.028 0.000 0.800 82 S HN 0.015 nan 8.310 nan 0.000 0.471 83 V N 0.962 120.884 119.914 0.012 0.000 2.949 83 V HA 0.087 4.207 4.120 0.001 0.000 0.245 83 V C 2.418 178.467 176.094 -0.075 0.000 1.086 83 V CA 1.178 63.442 62.300 -0.060 0.000 1.097 83 V CB -0.350 31.491 31.823 0.030 0.000 0.762 83 V HN 0.511 nan 8.190 nan 0.000 0.470 84 A N 1.681 124.501 122.820 -0.000 0.000 1.929 84 A HA -0.219 4.101 4.320 0.001 0.000 0.221 84 A C 0.518 178.076 177.584 -0.043 0.000 1.211 84 A CA 2.578 54.614 52.037 -0.001 0.000 0.657 84 A CB -2.159 16.851 19.000 0.016 0.000 0.827 84 A HN 0.555 nan 8.150 nan 0.000 0.462 85 P HA -0.210 nan 4.420 nan 0.000 0.217 85 P C 1.552 178.779 177.300 -0.122 0.000 1.148 85 P CA 2.146 65.156 63.100 -0.149 0.000 0.828 85 P CB -0.211 31.375 31.700 -0.190 0.000 0.783 86 A N 0.635 123.380 122.820 -0.125 0.000 1.840 86 A HA 0.034 4.354 4.320 0.001 0.000 0.214 86 A C 2.521 180.045 177.584 -0.100 0.000 1.198 86 A CA 2.042 53.993 52.037 -0.143 0.000 0.608 86 A CB -1.563 17.221 19.000 -0.359 0.000 0.839 86 A HN 0.200 nan 8.150 nan 0.000 0.443 87 A N -0.913 121.837 122.820 -0.116 0.000 1.972 87 A HA 0.024 4.344 4.320 0.001 0.000 0.219 87 A C 1.909 179.591 177.584 0.164 0.000 1.169 87 A CA 1.561 53.622 52.037 0.041 0.000 0.635 87 A CB -0.445 18.601 19.000 0.077 0.000 0.810 87 A HN 0.424 nan 8.150 nan 0.000 0.446 88 L N -1.971 119.301 121.223 0.081 0.000 2.592 88 L HA 0.190 4.530 4.340 0.001 0.000 0.227 88 L C 1.823 178.795 176.870 0.169 0.000 1.127 88 L CA 0.099 54.986 54.840 0.079 0.000 0.884 88 L CB -0.017 42.053 42.059 0.017 0.000 1.065 88 L HN 0.350 nan 8.230 nan 0.000 0.457 89 F N -0.718 119.222 119.950 -0.018 0.000 2.220 89 F HA 0.003 4.530 4.527 0.001 0.000 0.290 89 F C 1.968 177.761 175.800 -0.012 0.000 1.080 89 F CA 0.978 58.963 58.000 -0.026 0.000 1.318 89 F CB -0.049 38.915 39.000 -0.059 0.000 1.063 89 F HN -0.037 nan 8.300 nan 0.000 0.498 90 L N 0.074 121.391 121.223 0.157 0.000 2.109 90 L HA 0.058 4.399 4.340 0.001 0.000 0.207 90 L C 2.477 179.460 176.870 0.189 0.000 1.086 90 L CA 1.736 56.627 54.840 0.085 0.000 0.760 90 L CB -1.639 40.428 42.059 0.014 0.000 0.910 90 L HN 0.095 nan 8.230 nan 0.000 0.437 91 A N -0.355 122.605 122.820 0.233 0.000 1.841 91 A HA -0.178 4.142 4.320 0.001 0.000 0.216 91 A C 2.435 180.014 177.584 -0.008 0.000 1.199 91 A CA 2.182 54.208 52.037 -0.020 0.000 0.621 91 A CB -1.199 17.719 19.000 -0.136 0.000 0.835 91 A HN 0.429 nan 8.150 nan 0.000 0.445 92 A N 0.405 123.251 122.820 0.042 0.000 1.978 92 A HA -0.194 4.126 4.320 0.001 0.000 0.220 92 A C 2.074 179.689 177.584 0.052 0.000 1.170 92 A CA 2.287 54.354 52.037 0.051 0.000 0.636 92 A CB -0.521 18.535 19.000 0.093 0.000 0.810 92 A HN 0.779 nan 8.150 nan 0.000 0.448 93 K N -1.080 119.352 120.400 0.053 0.000 2.067 93 K HA 0.088 4.409 4.320 0.001 0.000 0.203 93 K C 1.606 178.197 176.600 -0.017 0.000 1.048 93 K CA 1.069 57.355 56.287 -0.002 0.000 0.954 93 K CB -0.666 31.782 32.500 -0.087 0.000 0.737 93 K HN 0.035 nan 8.250 nan 0.000 0.444 94 V N 1.790 121.700 119.914 -0.006 0.000 2.220 94 V HA -0.227 3.893 4.120 0.001 0.000 0.250 94 V C 1.079 177.165 176.094 -0.014 0.000 1.056 94 V CA 1.890 64.186 62.300 -0.007 0.000 1.016 94 V CB -0.513 31.327 31.823 0.029 0.000 0.639 94 V HN 0.475 nan 8.190 nan 0.000 0.446 95 E N -0.070 120.118 120.200 -0.020 0.000 2.436 95 E HA -0.063 4.287 4.350 0.001 0.000 0.262 95 E C 1.411 178.006 176.600 -0.009 0.000 1.063 95 E CA 0.328 56.716 56.400 -0.019 0.000 0.944 95 E CB 0.255 29.938 29.700 -0.028 0.000 0.950 95 E HN 0.282 nan 8.360 nan 0.000 0.444 96 E N 1.640 121.836 120.200 -0.006 0.000 2.236 96 E HA -0.265 4.085 4.350 0.001 0.000 0.205 96 E C -0.081 176.521 176.600 0.004 0.000 1.028 96 E CA 1.345 57.744 56.400 -0.002 0.000 0.827 96 E CB -0.048 29.652 29.700 -0.000 0.000 0.735 96 E HN 0.543 nan 8.360 nan 0.000 0.470 97 Q N 1.243 121.048 119.800 0.008 0.000 2.509 97 Q HA 0.332 4.672 4.340 0.001 0.000 0.230 97 Q C -2.439 173.580 176.000 0.032 0.000 1.089 97 Q CA -2.028 53.788 55.803 0.020 0.000 0.901 97 Q CB 1.107 29.858 28.738 0.021 0.000 1.208 97 Q HN -0.036 nan 8.270 nan 0.000 0.529 98 P HA 0.348 nan 4.420 nan 0.000 0.282 98 P C -0.577 176.780 177.300 0.096 0.000 1.287 98 P CA -0.432 62.699 63.100 0.051 0.000 0.792 98 P CB 1.295 33.002 31.700 0.011 0.000 1.163 99 K N -0.717 119.775 120.400 0.154 0.000 1.857 99 K HA 0.501 4.821 4.320 0.001 0.000 0.252 99 K C 0.012 176.750 176.600 0.230 0.000 0.924 99 K CA -0.512 55.900 56.287 0.208 0.000 0.788 99 K CB 0.421 33.082 32.500 0.269 0.000 1.861 99 K HN 0.191 nan 8.250 nan 0.000 0.658 100 K N 0.342 120.886 120.400 0.240 0.000 2.450 100 K HA 0.417 4.738 4.320 0.001 0.000 0.248 100 K C 1.297 178.101 176.600 0.341 0.000 1.056 100 K CA -0.531 55.880 56.287 0.205 0.000 0.974 100 K CB -0.009 32.496 32.500 0.007 0.000 1.334 100 K HN 0.354 nan 8.250 nan 0.000 0.516 101 L N 0.674 122.060 121.223 0.271 0.000 2.341 101 L HA -0.036 4.304 4.340 0.001 0.000 0.214 101 L C 1.900 178.826 176.870 0.092 0.000 1.115 101 L CA 1.097 56.067 54.840 0.216 0.000 0.820 101 L CB 0.066 42.252 42.059 0.213 0.000 0.944 101 L HN 0.668 nan 8.230 nan 0.000 0.452 102 E N -1.263 119.016 120.200 0.132 0.000 2.256 102 E HA -0.100 4.251 4.350 0.001 0.000 0.198 102 E C 1.992 178.658 176.600 0.110 0.000 0.908 102 E CA 0.131 56.611 56.400 0.133 0.000 0.915 102 E CB 0.097 29.843 29.700 0.077 0.000 0.890 102 E HN 0.338 nan 8.360 nan 0.000 0.484 103 H N -0.567 118.504 119.070 0.002 0.000 2.400 103 H HA -0.143 4.413 4.556 0.001 0.000 0.295 103 H C 1.284 176.592 175.328 -0.033 0.000 1.118 103 H CA 1.532 57.575 56.048 -0.008 0.000 1.256 103 H CB 0.373 30.145 29.762 0.018 0.000 1.365 103 H HN 0.126 nan 8.280 nan 0.000 0.502 104 V N -1.147 118.787 119.914 0.033 0.000 3.444 104 V HA 0.103 4.223 4.120 0.001 0.000 0.308 104 V C 1.129 177.168 176.094 -0.091 0.000 1.371 104 V CA 0.333 62.595 62.300 -0.064 0.000 1.141 104 V CB 0.407 32.152 31.823 -0.130 0.000 1.037 104 V HN 0.238 nan 8.190 nan 0.000 0.433 105 I N -1.240 119.302 120.570 -0.046 0.000 4.592 105 I HA 0.235 4.405 4.170 0.001 0.000 0.329 105 I C 2.093 178.235 176.117 0.040 0.000 1.309 105 I CA 0.573 61.862 61.300 -0.017 0.000 1.243 105 I CB 0.646 38.639 38.000 -0.012 0.000 1.241 105 I HN -0.017 nan 8.210 nan 0.000 0.434 106 K N 0.034 120.457 120.400 0.037 0.000 2.099 106 K HA 0.091 4.411 4.320 0.001 0.000 0.203 106 K C 1.921 178.546 176.600 0.041 0.000 1.047 106 K CA 0.848 57.150 56.287 0.025 0.000 0.963 106 K CB 0.224 32.723 32.500 -0.002 0.000 0.759 106 K HN 0.035 nan 8.250 nan 0.000 0.451 107 V N 1.742 121.670 119.914 0.024 0.000 2.720 107 V HA -0.227 3.894 4.120 0.001 0.000 0.256 107 V C 2.221 178.344 176.094 0.048 0.000 1.082 107 V CA 1.716 64.030 62.300 0.023 0.000 1.101 107 V CB -0.368 31.448 31.823 -0.012 0.000 0.693 107 V HN 0.345 nan 8.190 nan 0.000 0.479 108 A N -0.640 122.208 122.820 0.047 0.000 1.873 108 A HA -0.358 3.963 4.320 0.001 0.000 0.218 108 A C 2.026 179.676 177.584 0.111 0.000 1.193 108 A CA 2.462 54.534 52.037 0.058 0.000 0.629 108 A CB -1.051 17.971 19.000 0.036 0.000 0.826 108 A HN 0.738 nan 8.150 nan 0.000 0.447 109 H N -0.382 118.696 119.070 0.013 0.000 2.460 109 H HA -0.113 4.443 4.556 0.001 0.000 0.297 109 H C 2.169 177.530 175.328 0.055 0.000 1.103 109 H CA 2.066 58.109 56.048 -0.009 0.000 1.292 109 H CB 0.042 29.736 29.762 -0.113 0.000 1.376 109 H HN 0.557 nan 8.280 nan 0.000 0.531 110 T N -1.135 113.528 114.554 0.182 0.000 2.612 110 T HA -0.193 4.157 4.350 0.001 0.000 0.259 110 T C 2.319 177.075 174.700 0.093 0.000 1.065 110 T CA 1.358 63.531 62.100 0.121 0.000 1.167 110 T CB -0.842 68.065 68.868 0.065 0.000 0.863 110 T HN 0.515 nan 8.240 nan 0.000 0.407 111 C N 1.436 120.776 119.300 0.067 0.000 2.422 111 C HA 0.125 4.585 4.460 0.001 0.000 0.279 111 C C 2.741 177.755 174.990 0.039 0.000 1.305 111 C CA 0.023 59.067 59.018 0.043 0.000 1.757 111 C CB -1.523 26.235 27.740 0.030 0.000 1.962 111 C HN 0.422 nan 8.230 nan 0.000 0.499 112 L N -0.377 120.886 121.223 0.066 0.000 2.121 112 L HA 0.044 4.384 4.340 0.001 0.000 0.200 112 L C 1.020 177.875 176.870 -0.025 0.000 1.077 112 L CA 1.477 56.343 54.840 0.043 0.000 0.766 112 L CB -1.127 41.018 42.059 0.143 0.000 0.931 112 L HN 0.483 nan 8.230 nan 0.000 0.452 113 H N 1.618 120.616 119.070 -0.120 0.000 2.702 113 H HA 0.160 4.716 4.556 0.001 0.000 0.252 113 H C -1.617 173.706 175.328 -0.008 0.000 1.493 113 H CA -1.629 54.343 56.048 -0.127 0.000 1.273 113 H CB 0.742 30.288 29.762 -0.361 0.000 1.537 113 H HN 0.187 nan 8.280 nan 0.000 0.547 114 P HA -0.005 nan 4.420 nan 0.000 0.253 114 P C 0.425 177.767 177.300 0.071 0.000 1.281 114 P CA 0.606 63.748 63.100 0.071 0.000 0.792 114 P CB 0.455 32.175 31.700 0.034 0.000 1.193 115 Q N -1.760 118.094 119.800 0.089 0.000 2.485 115 Q HA 0.094 4.434 4.340 0.001 0.000 0.228 115 Q C 0.333 176.400 176.000 0.110 0.000 0.763 115 Q CA -0.322 55.527 55.803 0.076 0.000 0.959 115 Q CB -0.090 28.675 28.738 0.045 0.000 1.314 115 Q HN 0.009 nan 8.270 nan 0.000 0.508 116 E N 2.408 122.702 120.200 0.157 0.000 2.485 116 E HA -0.038 4.312 4.350 0.001 0.000 0.266 116 E C -0.289 176.444 176.600 0.221 0.000 1.090 116 E CA 0.310 56.835 56.400 0.208 0.000 0.987 116 E CB 0.541 30.424 29.700 0.304 0.000 0.974 116 E HN 0.231 nan 8.360 nan 0.000 0.455 117 S N 2.785 118.586 115.700 0.167 0.000 2.617 117 S HA 0.091 4.562 4.470 0.001 0.000 0.255 117 S C 0.542 175.146 174.600 0.007 0.000 1.318 117 S CA -0.962 57.287 58.200 0.080 0.000 0.978 117 S CB 0.317 63.544 63.200 0.045 0.000 0.961 117 S HN 0.514 nan 8.310 nan 0.000 0.582 118 L N 2.054 123.222 121.223 -0.091 0.000 2.483 118 L HA 0.276 4.616 4.340 0.001 0.000 0.275 118 L C -1.672 175.006 176.870 -0.319 0.000 1.220 118 L CA -0.978 53.725 54.840 -0.228 0.000 0.833 118 L CB 0.034 42.009 42.059 -0.140 0.000 1.102 118 L HN 0.671 nan 8.230 nan 0.000 0.490 119 P HA 0.442 nan 4.420 nan 0.000 0.304 119 P C -1.462 175.714 177.300 -0.207 0.000 1.310 119 P CA -0.493 62.395 63.100 -0.353 0.000 0.796 119 P CB 1.689 33.106 31.700 -0.471 0.000 1.297 120 D N -2.504 117.807 120.400 -0.149 0.000 2.654 120 D HA 0.138 4.778 4.640 0.001 0.000 0.231 120 D C 0.110 176.299 176.300 -0.185 0.000 1.239 120 D CA -0.260 53.646 54.000 -0.156 0.000 0.790 120 D CB 2.159 42.907 40.800 -0.087 0.000 1.480 120 D HN 0.105 nan 8.370 nan 0.000 0.442 121 T N 0.588 114.974 114.554 -0.280 0.000 3.023 121 T HA -0.051 4.299 4.350 0.001 0.000 0.266 121 T C 1.719 176.463 174.700 0.074 0.000 1.093 121 T CA 1.385 63.307 62.100 -0.296 0.000 1.129 121 T CB 0.178 68.849 68.868 -0.329 0.000 0.899 121 T HN 0.440 nan 8.240 nan 0.000 0.491 122 R N 0.186 120.696 120.500 0.016 0.000 2.175 122 R HA 0.335 4.676 4.340 0.001 0.000 0.202 122 R C 1.520 177.849 176.300 0.049 0.000 1.018 122 R CA 0.166 56.291 56.100 0.042 0.000 1.029 122 R CB -0.467 29.840 30.300 0.011 0.000 0.959 122 R HN 0.098 nan 8.270 nan 0.000 0.480 123 S N 0.752 116.471 115.700 0.032 0.000 2.553 123 S HA -0.107 4.363 4.470 0.001 0.000 0.271 123 S C 1.100 175.736 174.600 0.060 0.000 1.362 123 S CA -0.249 57.972 58.200 0.034 0.000 1.010 123 S CB 0.546 63.756 63.200 0.018 0.000 0.865 123 S HN 0.425 nan 8.310 nan 0.000 0.543 124 E N 1.150 121.378 120.200 0.048 0.000 2.209 124 E HA -0.060 4.290 4.350 0.001 0.000 0.196 124 E C 1.061 177.699 176.600 0.063 0.000 0.993 124 E CA 0.997 57.426 56.400 0.049 0.000 0.819 124 E CB -0.717 29.006 29.700 0.039 0.000 0.745 124 E HN 0.660 nan 8.360 nan 0.000 0.477 125 A N -0.505 122.361 122.820 0.076 0.000 2.366 125 A HA 0.127 4.448 4.320 0.001 0.000 0.250 125 A C 0.430 178.124 177.584 0.182 0.000 1.099 125 A CA 0.436 52.533 52.037 0.100 0.000 0.794 125 A CB 0.011 19.067 19.000 0.094 0.000 1.056 125 A HN 0.405 nan 8.150 nan 0.000 0.499 126 Y N -1.632 118.669 120.300 0.002 0.000 4.897 126 Y HA -0.252 4.298 4.550 0.001 0.000 0.263 126 Y C 0.799 176.699 175.900 0.001 0.000 0.945 126 Y CA 1.598 59.695 58.100 -0.004 0.000 1.858 126 Y CB -1.626 36.826 38.460 -0.013 0.000 1.296 126 Y HN 0.477 nan 8.280 nan 0.000 0.490 127 L N -0.555 120.640 121.223 -0.047 0.000 2.117 127 L HA -0.061 4.279 4.340 0.001 0.000 0.200 127 L C 2.643 179.456 176.870 -0.096 0.000 1.110 127 L CA 1.645 56.426 54.840 -0.097 0.000 0.774 127 L CB -0.794 41.256 42.059 -0.014 0.000 0.934 127 L HN 0.351 nan 8.230 nan 0.000 0.456 128 Q N -0.523 119.256 119.800 -0.036 0.000 2.437 128 Q HA -0.189 4.151 4.340 0.001 0.000 0.210 128 Q C 1.785 177.767 176.000 -0.029 0.000 0.972 128 Q CA 1.091 56.881 55.803 -0.021 0.000 0.903 128 Q CB -0.553 28.189 28.738 0.008 0.000 0.967 128 Q HN 0.541 nan 8.270 nan 0.000 0.486 129 Q N -0.405 119.367 119.800 -0.046 0.000 2.062 129 Q HA -0.008 4.332 4.340 0.001 0.000 0.196 129 Q C 2.025 177.957 176.000 -0.112 0.000 0.967 129 Q CA 1.578 57.349 55.803 -0.052 0.000 0.832 129 Q CB -0.171 28.562 28.738 -0.009 0.000 0.899 129 Q HN 0.556 nan 8.270 nan 0.000 0.442 130 V N 0.977 120.759 119.914 -0.220 0.000 3.630 130 V HA -0.076 4.044 4.120 0.001 0.000 0.273 130 V C 1.683 177.695 176.094 -0.137 0.000 1.248 130 V CA 0.655 62.810 62.300 -0.241 0.000 1.170 130 V CB -0.219 31.306 31.823 -0.498 0.000 0.899 130 V HN 0.228 nan 8.190 nan 0.000 0.457 131 Q N 0.073 119.815 119.800 -0.096 0.000 2.050 131 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 131 Q C 1.936 177.922 176.000 -0.023 0.000 0.988 131 Q CA 0.978 56.752 55.803 -0.048 0.000 0.845 131 Q CB -0.101 28.618 28.738 -0.032 0.000 0.917 131 Q HN 0.386 nan 8.270 nan 0.000 0.481 132 D N 0.219 120.614 120.400 -0.010 0.000 2.137 132 D HA -0.203 4.438 4.640 0.001 0.000 0.189 132 D C 1.910 178.198 176.300 -0.020 0.000 0.998 132 D CA 1.572 55.576 54.000 0.007 0.000 0.839 132 D CB -0.335 40.482 40.800 0.028 0.000 0.962 132 D HN 0.202 nan 8.370 nan 0.000 0.446 133 L N -0.170 121.029 121.223 -0.040 0.000 2.013 133 L HA -0.177 4.163 4.340 0.001 0.000 0.212 133 L C 2.658 179.525 176.870 -0.005 0.000 1.073 133 L CA 0.697 55.501 54.840 -0.060 0.000 0.753 133 L CB -0.740 41.263 42.059 -0.094 0.000 0.890 133 L HN -0.024 nan 8.230 nan 0.000 0.432 134 V N -0.134 119.789 119.914 0.015 0.000 2.469 134 V HA -0.260 3.860 4.120 0.001 0.000 0.251 134 V C 2.206 178.320 176.094 0.034 0.000 1.064 134 V CA 1.564 63.908 62.300 0.073 0.000 1.066 134 V CB -0.111 31.730 31.823 0.030 0.000 0.667 134 V HN 0.343 nan 8.190 nan 0.000 0.461 135 I N -0.822 119.751 120.570 0.005 0.000 3.035 135 I HA 0.009 4.180 4.170 0.001 0.000 0.271 135 I C 2.041 178.145 176.117 -0.022 0.000 1.190 135 I CA 1.083 62.384 61.300 0.001 0.000 1.472 135 I CB -0.254 37.755 38.000 0.015 0.000 1.116 135 I HN 0.243 nan 8.210 nan 0.000 0.443 136 L N 0.284 121.469 121.223 -0.063 0.000 2.079 136 L HA -0.250 4.090 4.340 0.001 0.000 0.210 136 L C 2.273 179.021 176.870 -0.203 0.000 1.081 136 L CA 1.504 56.238 54.840 -0.176 0.000 0.752 136 L CB -0.856 41.042 42.059 -0.269 0.000 0.896 136 L HN 0.304 nan 8.230 nan 0.000 0.433 137 E N -0.127 120.000 120.200 -0.121 0.000 2.171 137 E HA -0.236 4.114 4.350 0.001 0.000 0.197 137 E C 2.337 178.870 176.600 -0.112 0.000 0.997 137 E CA 1.448 57.771 56.400 -0.128 0.000 0.810 137 E CB 0.114 29.768 29.700 -0.076 0.000 0.738 137 E HN 0.295 nan 8.360 nan 0.000 0.467 138 S N -0.076 115.595 115.700 -0.049 0.000 2.368 138 S HA -0.052 4.419 4.470 0.001 0.000 0.224 138 S C 1.718 176.340 174.600 0.037 0.000 1.029 138 S CA 0.764 58.975 58.200 0.018 0.000 0.988 138 S CB -0.069 63.153 63.200 0.035 0.000 0.838 138 S HN 0.308 nan 8.310 nan 0.000 0.462 139 I N 1.137 121.712 120.570 0.007 0.000 3.334 139 I HA -0.016 4.155 4.170 0.001 0.000 0.282 139 I C 1.862 178.049 176.117 0.116 0.000 1.313 139 I CA 0.809 62.157 61.300 0.081 0.000 1.396 139 I CB -0.458 37.600 38.000 0.098 0.000 1.054 139 I HN 0.363 nan 8.210 nan 0.000 0.495 140 I N -0.276 120.254 120.570 -0.068 0.000 3.345 140 I HA -0.037 4.134 4.170 0.001 0.000 0.258 140 I C 2.180 178.296 176.117 -0.002 0.000 1.134 140 I CA 0.462 61.682 61.300 -0.133 0.000 1.457 140 I CB 0.227 37.803 38.000 -0.706 0.000 1.425 140 I HN -0.055 nan 8.210 nan 0.000 0.461 141 L N 1.573 122.741 121.223 -0.093 0.000 2.081 141 L HA -0.263 4.078 4.340 0.001 0.000 0.212 141 L C 2.766 179.757 176.870 0.202 0.000 1.080 141 L CA 2.445 57.245 54.840 -0.067 0.000 0.754 141 L CB -0.603 41.289 42.059 -0.277 0.000 0.893 141 L HN 0.594 nan 8.230 nan 0.000 0.433 142 Q N -1.072 118.891 119.800 0.271 0.000 2.230 142 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 142 Q C 1.604 177.716 176.000 0.186 0.000 0.963 142 Q CA 1.931 57.887 55.803 0.256 0.000 0.866 142 Q CB -0.292 28.546 28.738 0.165 0.000 0.931 142 Q HN 0.460 nan 8.270 nan 0.000 0.452 143 T N 1.742 116.413 114.554 0.196 0.000 2.896 143 T HA 0.041 4.391 4.350 0.001 0.000 0.263 143 T C 1.558 176.442 174.700 0.306 0.000 1.050 143 T CA 0.818 63.037 62.100 0.199 0.000 1.140 143 T CB -0.176 68.794 68.868 0.169 0.000 0.877 143 T HN 0.291 nan 8.240 nan 0.000 0.457 144 L N 1.388 122.769 121.223 0.263 0.000 2.779 144 L HA 0.421 4.761 4.340 0.001 0.000 0.239 144 L C 1.733 178.778 176.870 0.292 0.000 1.245 144 L CA -0.117 54.874 54.840 0.252 0.000 1.064 144 L CB -1.356 40.646 42.059 -0.096 0.000 1.350 144 L HN 0.415 nan 8.230 nan 0.000 0.455 145 G N -0.048 108.938 108.800 0.310 0.000 2.309 145 G HA2 -0.384 3.577 3.960 0.001 0.000 0.286 145 G HA3 -0.384 3.577 3.960 0.001 0.000 0.286 145 G C 0.517 175.608 174.900 0.319 0.000 1.002 145 G CA 0.621 45.877 45.100 0.259 0.000 0.786 145 G HN 0.502 nan 8.290 nan 0.000 0.511 146 F N -1.566 118.404 119.950 0.033 0.000 2.871 146 F HA -0.194 4.334 4.527 0.000 0.000 0.326 146 F C 1.162 176.965 175.800 0.005 0.000 0.675 146 F CA 1.235 59.235 58.000 -0.000 0.000 1.188 146 F CB -1.468 37.535 39.000 0.004 0.000 1.567 146 F HN 0.597 nan 8.300 nan 0.000 0.325 147 E N -0.236 120.039 120.200 0.125 0.000 2.455 147 E HA 0.292 4.642 4.350 0.001 0.000 0.259 147 E C 0.638 177.245 176.600 0.012 0.000 1.245 147 E CA 0.682 57.132 56.400 0.083 0.000 1.013 147 E CB 0.131 29.894 29.700 0.105 0.000 0.978 147 E HN 0.348 nan 8.360 nan 0.000 0.479 148 L N 0.751 121.995 121.223 0.035 0.000 3.631 148 L HA 0.164 4.504 4.340 0.001 0.000 0.346 148 L C -0.727 176.166 176.870 0.038 0.000 1.329 148 L CA -0.065 54.796 54.840 0.036 0.000 1.018 148 L CB 1.189 43.255 42.059 0.012 0.000 1.412 148 L HN 0.294 nan 8.230 nan 0.000 0.618 149 T N 1.601 116.176 114.554 0.035 0.000 2.833 149 T HA 0.628 4.978 4.350 0.001 0.000 0.297 149 T C -0.972 173.718 174.700 -0.017 0.000 1.015 149 T CA -0.150 61.962 62.100 0.019 0.000 0.963 149 T CB 1.694 70.585 68.868 0.039 0.000 0.955 149 T HN 0.012 nan 8.240 nan 0.000 0.449 150 I N 4.016 124.554 120.570 -0.054 0.000 2.563 150 I HA 0.346 4.516 4.170 0.001 0.000 0.281 150 I C -1.549 174.459 176.117 -0.182 0.000 1.110 150 I CA -1.382 59.822 61.300 -0.161 0.000 1.073 150 I CB 1.150 39.012 38.000 -0.231 0.000 1.215 150 I HN 0.537 nan 8.210 nan 0.000 0.460 151 D N 6.153 126.475 120.400 -0.131 0.000 2.499 151 D HA 0.287 4.927 4.640 0.001 0.000 0.225 151 D C -0.079 176.179 176.300 -0.069 0.000 1.124 151 D CA -0.419 53.543 54.000 -0.063 0.000 0.938 151 D CB 0.250 41.061 40.800 0.018 0.000 1.014 151 D HN 0.326 nan 8.370 nan 0.000 0.517 152 H N 2.413 121.480 119.070 -0.004 0.000 3.038 152 H HA 0.030 4.587 4.556 0.001 0.000 0.338 152 H C -1.761 173.567 175.328 -0.001 0.000 1.041 152 H CA -0.996 55.050 56.048 -0.003 0.000 1.394 152 H CB 0.444 30.203 29.762 -0.005 0.000 1.357 152 H HN 0.370 nan 8.280 nan 0.000 0.600 153 P HA 0.003 nan 4.420 nan 0.000 0.258 153 P C -0.212 177.027 177.300 -0.101 0.000 1.563 153 P CA 1.006 64.164 63.100 0.097 0.000 1.241 153 P CB -0.068 31.660 31.700 0.046 0.000 1.811 154 H N 0.039 119.038 119.070 -0.119 0.000 1.719 154 H HA -0.063 4.493 4.556 0.001 0.000 0.154 154 H C 2.056 177.240 175.328 -0.240 0.000 1.014 154 H CA 0.930 56.888 56.048 -0.150 0.000 1.028 154 H CB 0.128 29.785 29.762 -0.174 0.000 0.866 154 H HN 0.221 nan 8.280 nan 0.000 0.314 155 T N -0.195 114.220 114.554 -0.232 0.000 2.718 155 T HA -0.325 4.025 4.350 0.001 0.000 0.266 155 T C 1.467 176.049 174.700 -0.197 0.000 1.033 155 T CA 2.382 64.337 62.100 -0.242 0.000 1.151 155 T CB -0.630 68.074 68.868 -0.274 0.000 0.853 155 T HN 0.566 nan 8.240 nan 0.000 0.466 156 H N 0.130 119.266 119.070 0.110 0.000 2.384 156 H HA 0.398 4.954 4.556 0.001 0.000 0.300 156 H C 2.447 177.851 175.328 0.126 0.000 1.057 156 H CA 0.542 56.659 56.048 0.114 0.000 1.370 156 H CB -0.835 29.001 29.762 0.122 0.000 1.417 156 H HN 0.224 nan 8.280 nan 0.000 0.527 157 V N 1.078 121.138 119.914 0.244 0.000 2.469 157 V HA -0.195 3.925 4.120 0.001 0.000 0.251 157 V C 1.894 178.087 176.094 0.165 0.000 1.064 157 V CA 1.567 63.992 62.300 0.209 0.000 1.066 157 V CB -0.321 31.613 31.823 0.185 0.000 0.667 157 V HN 0.350 nan 8.190 nan 0.000 0.461 158 V N -0.612 119.384 119.914 0.137 0.000 3.623 158 V HA 0.003 4.123 4.120 0.001 0.000 0.271 158 V C 1.950 178.097 176.094 0.088 0.000 1.248 158 V CA 1.248 63.619 62.300 0.119 0.000 1.156 158 V CB -0.290 31.594 31.823 0.102 0.000 0.870 158 V HN 0.545 nan 8.190 nan 0.000 0.453 159 K N -1.066 119.393 120.400 0.097 0.000 2.399 159 K HA 0.041 4.361 4.320 0.001 0.000 0.196 159 K C 1.884 178.530 176.600 0.077 0.000 1.103 159 K CA 0.640 56.978 56.287 0.086 0.000 0.986 159 K CB 0.281 32.845 32.500 0.105 0.000 0.952 159 K HN 0.397 nan 8.250 nan 0.000 0.541 160 C N 1.103 120.460 119.300 0.096 0.000 2.485 160 C HA 0.047 4.507 4.460 0.001 0.000 0.277 160 C C 2.291 177.285 174.990 0.007 0.000 1.376 160 C CA 0.955 60.007 59.018 0.055 0.000 1.759 160 C CB -0.666 27.152 27.740 0.130 0.000 1.970 160 C HN 0.531 nan 8.230 nan 0.000 0.509 161 T N 1.548 116.117 114.554 0.025 0.000 2.516 161 T HA -0.262 4.089 4.350 0.001 0.000 0.261 161 T C 1.600 176.290 174.700 -0.016 0.000 1.130 161 T CA 2.531 64.631 62.100 -0.001 0.000 1.193 161 T CB -0.438 68.440 68.868 0.016 0.000 0.864 161 T HN 0.640 nan 8.240 nan 0.000 0.410 162 Q N 1.142 120.939 119.800 -0.005 0.000 1.975 162 Q HA -0.024 4.317 4.340 0.001 0.000 0.205 162 Q C 2.430 178.421 176.000 -0.016 0.000 0.990 162 Q CA 1.445 57.244 55.803 -0.006 0.000 0.845 162 Q CB -0.946 27.794 28.738 0.003 0.000 0.913 162 Q HN 0.430 nan 8.270 nan 0.000 0.420 163 L N 0.543 121.751 121.223 -0.026 0.000 2.129 163 L HA -0.183 4.157 4.340 0.001 0.000 0.212 163 L C 2.264 179.091 176.870 -0.070 0.000 1.087 163 L CA 1.269 56.082 54.840 -0.046 0.000 0.757 163 L CB -0.829 41.193 42.059 -0.063 0.000 0.896 163 L HN 0.316 nan 8.230 nan 0.000 0.434 164 V N -3.355 116.510 119.914 -0.082 0.000 3.354 164 V HA 0.175 4.295 4.120 0.001 0.000 0.258 164 V C 0.918 177.013 176.094 0.002 0.000 1.159 164 V CA -0.187 62.075 62.300 -0.063 0.000 1.125 164 V CB -0.449 31.327 31.823 -0.079 0.000 0.774 164 V HN 0.531 nan 8.190 nan 0.000 0.464 165 R N 0.008 120.506 120.500 -0.003 0.000 3.022 165 R HA -0.055 4.286 4.340 0.001 0.000 0.268 165 R C 0.350 176.663 176.300 0.021 0.000 0.964 165 R CA 0.542 56.651 56.100 0.015 0.000 0.653 165 R CB -2.164 28.160 30.300 0.040 0.000 1.382 165 R HN 0.967 nan 8.270 nan 0.000 0.428 166 A N 0.411 123.205 122.820 -0.042 0.000 2.296 166 A HA 0.734 5.055 4.320 0.001 0.000 0.276 166 A C 0.768 178.232 177.584 -0.200 0.000 1.356 166 A CA 0.281 52.229 52.037 -0.149 0.000 0.825 166 A CB 0.380 19.269 19.000 -0.185 0.000 1.308 166 A HN 0.419 nan 8.150 nan 0.000 0.515 167 S N -1.755 113.725 115.700 -0.368 0.000 3.012 167 S HA 0.418 4.888 4.470 0.001 0.000 0.254 167 S C 0.701 175.171 174.600 -0.217 0.000 1.030 167 S CA -0.090 57.925 58.200 -0.308 0.000 1.053 167 S CB 0.464 63.365 63.200 -0.498 0.000 1.286 167 S HN 0.635 nan 8.310 nan 0.000 0.633 168 K N 0.469 120.750 120.400 -0.198 0.000 2.372 168 K HA 0.227 4.547 4.320 0.001 0.000 0.200 168 K C -0.403 176.100 176.600 -0.161 0.000 1.022 168 K CA 0.367 56.568 56.287 -0.144 0.000 1.125 168 K CB 0.144 32.575 32.500 -0.115 0.000 0.855 168 K HN 0.348 nan 8.250 nan 0.000 0.524 169 D N -0.702 119.567 120.400 -0.218 0.000 2.399 169 D HA -0.003 4.637 4.640 0.001 0.000 0.269 169 D C 1.049 177.238 176.300 -0.185 0.000 1.105 169 D CA 0.100 53.979 54.000 -0.202 0.000 0.844 169 D CB 0.427 41.096 40.800 -0.218 0.000 1.372 169 D HN 0.112 nan 8.370 nan 0.000 0.517 170 L N 1.213 122.262 121.223 -0.290 0.000 2.269 170 L HA 0.278 4.618 4.340 0.001 0.000 0.200 170 L C 2.183 178.984 176.870 -0.115 0.000 1.069 170 L CA 1.073 55.765 54.840 -0.247 0.000 0.804 170 L CB -0.149 41.593 42.059 -0.528 0.000 0.987 170 L HN -0.070 nan 8.230 nan 0.000 0.468 171 A N -1.383 121.355 122.820 -0.138 0.000 2.014 171 A HA -0.169 4.152 4.320 0.001 0.000 0.218 171 A C 2.141 179.761 177.584 0.058 0.000 1.163 171 A CA 1.211 53.230 52.037 -0.029 0.000 0.652 171 A CB -0.429 18.542 19.000 -0.048 0.000 0.808 171 A HN 0.553 nan 8.150 nan 0.000 0.449 172 Q N -0.936 118.877 119.800 0.022 0.000 2.297 172 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 172 Q C 1.223 177.346 176.000 0.205 0.000 0.962 172 Q CA 1.552 57.401 55.803 0.076 0.000 0.879 172 Q CB -0.036 28.689 28.738 -0.022 0.000 0.947 172 Q HN 0.627 nan 8.270 nan 0.000 0.462 173 T N -0.381 114.289 114.554 0.192 0.000 3.081 173 T HA 0.060 4.411 4.350 0.001 0.000 0.250 173 T C 1.780 176.700 174.700 0.368 0.000 1.100 173 T CA 0.189 62.489 62.100 0.333 0.000 1.038 173 T CB 0.249 69.296 68.868 0.297 0.000 0.962 173 T HN 0.092 nan 8.240 nan 0.000 0.516 174 S N 0.660 116.533 115.700 0.288 0.000 2.362 174 S HA -0.009 4.462 4.470 0.001 0.000 0.221 174 S C 1.602 176.408 174.600 0.344 0.000 1.032 174 S CA 0.452 58.810 58.200 0.264 0.000 0.973 174 S CB -0.412 62.899 63.200 0.185 0.000 0.849 174 S HN 0.577 nan 8.310 nan 0.000 0.465 175 Y N 1.091 121.563 120.300 0.285 0.000 2.102 175 Y HA -0.274 4.276 4.550 0.001 0.000 0.280 175 Y C 1.985 178.109 175.900 0.373 0.000 1.178 175 Y CA 1.811 60.111 58.100 0.334 0.000 1.146 175 Y CB -0.409 38.206 38.460 0.259 0.000 0.968 175 Y HN 0.252 nan 8.280 nan 0.000 0.504 176 F N -1.146 119.031 119.950 0.378 0.000 2.365 176 F HA -0.178 4.349 4.527 0.000 0.000 0.300 176 F C 2.029 177.907 175.800 0.131 0.000 1.090 176 F CA 1.109 59.224 58.000 0.191 0.000 1.408 176 F CB -0.121 38.931 39.000 0.085 0.000 1.060 176 F HN 0.140 nan 8.300 nan 0.000 0.534 177 M N -0.742 119.042 119.600 0.307 0.000 2.334 177 M HA 0.117 4.597 4.480 0.001 0.000 0.266 177 M C 2.264 178.595 176.300 0.053 0.000 1.082 177 M CA 1.173 56.641 55.300 0.280 0.000 1.141 177 M CB -0.747 32.054 32.600 0.336 0.000 1.380 177 M HN 0.084 nan 8.290 nan 0.000 0.440 178 A N -0.768 121.993 122.820 -0.099 0.000 1.845 178 A HA -0.170 4.150 4.320 0.001 0.000 0.215 178 A C 2.188 179.616 177.584 -0.260 0.000 1.195 178 A CA 2.423 54.250 52.037 -0.351 0.000 0.616 178 A CB -1.376 17.008 19.000 -1.027 0.000 0.832 178 A HN 0.439 nan 8.150 nan 0.000 0.443 179 T N 1.308 115.766 114.554 -0.160 0.000 2.565 179 T HA -0.233 4.118 4.350 0.001 0.000 0.265 179 T C 1.734 176.436 174.700 0.004 0.000 1.082 179 T CA 1.794 63.863 62.100 -0.052 0.000 1.173 179 T CB -0.774 67.995 68.868 -0.164 0.000 0.864 179 T HN 0.648 nan 8.240 nan 0.000 0.425 180 N N 1.516 120.138 118.700 -0.130 0.000 2.258 180 N HA -0.109 4.632 4.740 0.001 0.000 0.187 180 N C 1.908 177.384 175.510 -0.056 0.000 1.012 180 N CA 1.568 54.585 53.050 -0.055 0.000 0.870 180 N CB -0.356 38.179 38.487 0.080 0.000 0.977 180 N HN 0.478 nan 8.380 nan 0.000 0.434 181 S N 0.423 115.978 115.700 -0.243 0.000 2.515 181 S HA 0.074 4.545 4.470 0.001 0.000 0.231 181 S C 1.709 176.161 174.600 -0.246 0.000 0.987 181 S CA 0.322 58.267 58.200 -0.425 0.000 0.936 181 S CB 0.106 63.021 63.200 -0.475 0.000 0.766 181 S HN 0.136 nan 8.310 nan 0.000 0.528 182 L N 1.170 122.310 121.223 -0.138 0.000 2.416 182 L HA 0.207 4.548 4.340 0.001 0.000 0.216 182 L C 1.539 178.256 176.870 -0.255 0.000 1.098 182 L CA 1.273 55.968 54.840 -0.242 0.000 0.840 182 L CB -1.171 40.721 42.059 -0.279 0.000 0.981 182 L HN 0.486 nan 8.230 nan 0.000 0.462 183 H N -1.837 117.168 119.070 -0.109 0.000 2.594 183 H HA 0.306 4.863 4.556 0.000 0.000 0.279 183 H C 1.157 176.494 175.328 0.016 0.000 1.042 183 H CA 0.116 56.158 56.048 -0.010 0.000 1.177 183 H CB 1.564 31.297 29.762 -0.048 0.000 1.524 183 H HN 0.231 nan 8.280 nan 0.000 0.537 184 L N -0.463 120.806 121.223 0.078 0.000 2.932 184 L HA 0.158 4.499 4.340 0.001 0.000 0.168 184 L C 0.496 177.339 176.870 -0.046 0.000 1.125 184 L CA 0.194 55.053 54.840 0.030 0.000 0.868 184 L CB -0.007 42.079 42.059 0.044 0.000 1.496 184 L HN -0.078 nan 8.230 nan 0.000 0.519 185 T N -0.120 114.293 114.554 -0.235 0.000 2.902 185 T HA 0.179 4.529 4.350 0.001 0.000 0.280 185 T C 0.822 175.339 174.700 -0.305 0.000 0.992 185 T CA 0.044 61.867 62.100 -0.462 0.000 1.015 185 T CB 1.456 69.611 68.868 -1.188 0.000 1.044 185 T HN 0.320 nan 8.240 nan 0.000 0.520 186 T N -0.766 113.649 114.554 -0.232 0.000 3.312 186 T HA 0.144 4.494 4.350 0.001 0.000 0.251 186 T C 0.534 175.386 174.700 0.253 0.000 1.012 186 T CA -0.308 61.844 62.100 0.087 0.000 0.925 186 T CB -0.913 68.054 68.868 0.165 0.000 1.049 186 T HN 0.371 nan 8.240 nan 0.000 0.583 187 F N 2.006 122.036 119.950 0.133 0.000 2.771 187 F HA 0.131 4.659 4.527 0.001 0.000 0.299 187 F C 2.526 178.403 175.800 0.129 0.000 1.177 187 F CA -0.457 57.663 58.000 0.199 0.000 1.450 187 F CB -0.975 38.073 39.000 0.081 0.000 1.114 187 F HN 0.504 nan 8.300 nan 0.000 0.587 188 S N 0.608 116.451 115.700 0.238 0.000 2.343 188 S HA -0.158 4.312 4.470 0.001 0.000 0.219 188 S C 1.409 176.183 174.600 0.290 0.000 1.033 188 S CA 1.035 59.339 58.200 0.174 0.000 1.014 188 S CB -0.686 62.540 63.200 0.043 0.000 0.915 188 S HN 0.273 nan 8.310 nan 0.000 0.435 189 L N 0.988 122.402 121.223 0.317 0.000 2.978 189 L HA 0.495 4.836 4.340 0.001 0.000 0.239 189 L C 1.728 178.820 176.870 0.370 0.000 1.293 189 L CA 0.097 55.159 54.840 0.370 0.000 1.085 189 L CB 0.305 42.554 42.059 0.318 0.000 1.432 189 L HN 0.447 nan 8.230 nan 0.000 0.512 190 Q N -1.401 118.569 119.800 0.284 0.000 2.497 190 Q HA 0.204 4.545 4.340 0.001 0.000 0.201 190 Q C -0.623 175.125 176.000 -0.420 0.000 0.724 190 Q CA 0.035 55.817 55.803 -0.034 0.000 0.923 190 Q CB 0.908 29.599 28.738 -0.077 0.000 1.302 190 Q HN 0.279 nan 8.270 nan 0.000 0.484 191 Y N 0.768 121.005 120.300 -0.105 0.000 2.352 191 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 191 Y C 0.276 175.944 175.900 -0.386 0.000 0.992 191 Y CA -0.566 57.362 58.100 -0.286 0.000 1.100 191 Y CB 1.863 40.138 38.460 -0.309 0.000 1.192 191 Y HN -0.104 nan 8.280 nan 0.000 0.458 192 T N 4.352 118.671 114.554 -0.391 0.000 2.906 192 T HA 0.001 4.351 4.350 0.001 0.000 0.320 192 T C -1.519 173.118 174.700 -0.105 0.000 1.088 192 T CA -1.079 60.815 62.100 -0.343 0.000 1.120 192 T CB 0.576 69.287 68.868 -0.263 0.000 1.000 192 T HN 0.459 nan 8.240 nan 0.000 0.550 193 P HA -0.070 nan 4.420 nan 0.000 0.215 193 P C -1.597 175.759 177.300 0.093 0.000 1.157 193 P CA 1.389 64.543 63.100 0.091 0.000 0.874 193 P CB -0.819 30.987 31.700 0.176 0.000 0.790 194 P HA -0.130 nan 4.420 nan 0.000 0.211 194 P C 1.636 178.863 177.300 -0.121 0.000 1.179 194 P CA 1.224 64.123 63.100 -0.335 0.000 0.910 194 P CB -0.667 30.836 31.700 -0.328 0.000 0.785 195 V N -0.477 119.380 119.914 -0.096 0.000 2.469 195 V HA -0.172 3.948 4.120 0.001 0.000 0.251 195 V C 2.272 178.298 176.094 -0.114 0.000 1.064 195 V CA 1.665 63.912 62.300 -0.088 0.000 1.066 195 V CB -1.334 30.436 31.823 -0.089 0.000 0.667 195 V HN -0.036 nan 8.190 nan 0.000 0.461 196 V N 0.007 119.865 119.914 -0.093 0.000 3.510 196 V HA 0.026 4.146 4.120 0.001 0.000 0.270 196 V C 2.200 178.286 176.094 -0.014 0.000 1.201 196 V CA 1.258 63.500 62.300 -0.097 0.000 1.166 196 V CB -0.717 31.087 31.823 -0.031 0.000 0.825 196 V HN 0.536 nan 8.190 nan 0.000 0.484 197 A N -1.370 121.480 122.820 0.049 0.000 1.942 197 A HA -0.076 4.245 4.320 0.001 0.000 0.209 197 A C 2.146 179.864 177.584 0.223 0.000 1.214 197 A CA 1.129 53.252 52.037 0.143 0.000 0.686 197 A CB -0.777 18.379 19.000 0.259 0.000 0.871 197 A HN 0.515 nan 8.150 nan 0.000 0.460 198 C N -0.019 119.428 119.300 0.246 0.000 2.419 198 C HA -0.051 4.410 4.460 0.001 0.000 0.281 198 C C 2.671 177.938 174.990 0.461 0.000 1.336 198 C CA 1.318 60.612 59.018 0.459 0.000 1.770 198 C CB -1.166 26.736 27.740 0.271 0.000 1.929 198 C HN 0.508 nan 8.230 nan 0.000 0.509 199 V N -1.086 118.946 119.914 0.197 0.000 2.346 199 V HA -0.159 3.961 4.120 0.001 0.000 0.244 199 V C 2.313 178.561 176.094 0.256 0.000 1.037 199 V CA 1.904 64.292 62.300 0.147 0.000 1.029 199 V CB -1.417 30.376 31.823 -0.050 0.000 0.663 199 V HN 0.583 nan 8.190 nan 0.000 0.454 200 C N 0.036 119.451 119.300 0.191 0.000 2.432 200 C HA 0.055 4.515 4.460 0.001 0.000 0.280 200 C C 2.675 177.798 174.990 0.221 0.000 1.353 200 C CA 0.375 59.510 59.018 0.196 0.000 1.766 200 C CB -1.000 26.787 27.740 0.077 0.000 1.924 200 C HN 0.486 nan 8.230 nan 0.000 0.509 201 I N -0.219 120.497 120.570 0.244 0.000 2.716 201 I HA -0.108 4.062 4.170 0.001 0.000 0.259 201 I C 2.573 178.762 176.117 0.120 0.000 1.172 201 I CA 1.243 62.642 61.300 0.165 0.000 1.478 201 I CB -0.923 37.169 38.000 0.153 0.000 1.104 201 I HN 0.520 nan 8.210 nan 0.000 0.439 202 H N 1.192 120.403 119.070 0.235 0.000 2.389 202 H HA -0.050 4.506 4.556 0.000 0.000 0.299 202 H C 2.128 177.555 175.328 0.164 0.000 1.081 202 H CA 1.091 57.313 56.048 0.289 0.000 1.345 202 H CB 0.152 30.129 29.762 0.357 0.000 1.393 202 H HN 0.235 nan 8.280 nan 0.000 0.520 203 L N 0.425 121.816 121.223 0.280 0.000 2.622 203 L HA -0.039 4.301 4.340 0.001 0.000 0.233 203 L C 2.215 179.172 176.870 0.146 0.000 1.156 203 L CA 0.569 55.478 54.840 0.115 0.000 0.866 203 L CB -0.316 41.754 42.059 0.018 0.000 0.980 203 L HN 0.260 nan 8.230 nan 0.000 0.448 204 A N -1.133 121.809 122.820 0.204 0.000 1.901 204 A HA -0.095 4.225 4.320 0.001 0.000 0.210 204 A C 2.125 179.843 177.584 0.224 0.000 1.208 204 A CA 0.815 53.012 52.037 0.267 0.000 0.644 204 A CB -0.491 18.591 19.000 0.136 0.000 0.863 204 A HN 0.560 nan 8.150 nan 0.000 0.454 205 C N -0.428 118.930 119.300 0.096 0.000 2.563 205 C HA 0.251 4.712 4.460 0.001 0.000 0.268 205 C C 2.009 177.060 174.990 0.101 0.000 1.365 205 C CA 0.405 59.485 59.018 0.103 0.000 1.754 205 C CB -0.799 26.937 27.740 -0.007 0.000 1.932 205 C HN 0.508 nan 8.230 nan 0.000 0.536 206 K N -0.845 119.608 120.400 0.088 0.000 2.458 206 K HA -0.021 4.299 4.320 0.001 0.000 0.194 206 K C 1.046 177.783 176.600 0.228 0.000 1.024 206 K CA 0.307 56.681 56.287 0.146 0.000 1.108 206 K CB -0.027 32.643 32.500 0.282 0.000 0.846 206 K HN 0.653 nan 8.250 nan 0.000 0.518 207 W N 0.052 121.395 121.300 0.072 0.000 3.797 207 W HA 0.070 4.730 4.660 0.000 0.000 0.217 207 W C 1.946 178.502 176.519 0.062 0.000 0.934 207 W CA 0.793 58.176 57.345 0.063 0.000 2.464 207 W CB -0.588 28.910 29.460 0.063 0.000 1.165 207 W HN 0.014 nan 8.180 nan 0.000 0.677 208 S N 0.368 116.240 115.700 0.287 0.000 2.481 208 S HA -0.115 4.356 4.470 0.001 0.000 0.231 208 S C 0.922 175.632 174.600 0.183 0.000 0.996 208 S CA 0.986 59.282 58.200 0.160 0.000 0.942 208 S CB -0.742 62.547 63.200 0.147 0.000 0.768 208 S HN 0.326 nan 8.310 nan 0.000 0.520 209 N N -0.483 118.336 118.700 0.199 0.000 2.829 209 N HA -0.159 4.582 4.740 0.001 0.000 0.250 209 N C -0.398 175.210 175.510 0.164 0.000 1.090 209 N CA 0.807 53.949 53.050 0.153 0.000 0.781 209 N CB -2.425 36.125 38.487 0.106 0.000 1.124 209 N HN 0.783 nan 8.380 nan 0.000 0.559 210 W N 2.034 123.343 121.300 0.014 0.000 1.371 210 W HA 0.307 4.968 4.660 0.001 0.000 0.482 210 W C 0.538 177.044 176.519 -0.022 0.000 0.640 210 W CA 0.621 57.961 57.345 -0.009 0.000 2.164 210 W CB -0.840 28.602 29.460 -0.030 0.000 1.613 210 W HN 0.500 nan 8.180 nan 0.000 0.212 211 E N 4.794 125.039 120.200 0.075 0.000 1.909 211 E HA -0.020 4.331 4.350 0.001 0.000 0.253 211 E C 0.658 177.312 176.600 0.091 0.000 1.268 211 E CA -0.445 56.033 56.400 0.130 0.000 0.999 211 E CB -1.345 28.439 29.700 0.141 0.000 1.072 211 E HN 0.372 nan 8.360 nan 0.000 0.428 212 I N 3.757 124.407 120.570 0.132 0.000 2.872 212 I HA 0.092 4.262 4.170 0.001 0.000 0.287 212 I C -1.642 174.605 176.117 0.218 0.000 1.197 212 I CA -1.439 59.946 61.300 0.141 0.000 1.390 212 I CB -0.572 37.452 38.000 0.039 0.000 1.400 212 I HN 0.344 nan 8.210 nan 0.000 0.544 213 P HA -0.026 nan 4.420 nan 0.000 0.269 213 P C 0.388 177.795 177.300 0.179 0.000 1.205 213 P CA -0.278 62.897 63.100 0.123 0.000 0.780 213 P CB 0.332 32.062 31.700 0.051 0.000 0.858 214 V N -0.344 119.651 119.914 0.135 0.000 3.996 214 V HA 0.040 4.160 4.120 0.001 0.000 0.296 214 V C 0.612 176.758 176.094 0.086 0.000 1.074 214 V CA 0.176 62.524 62.300 0.080 0.000 1.132 214 V CB -0.728 31.088 31.823 -0.012 0.000 1.161 214 V HN 0.545 nan 8.190 nan 0.000 0.475 215 S N -0.098 115.627 115.700 0.042 0.000 2.623 215 S HA 0.256 4.727 4.470 0.001 0.000 0.278 215 S C 1.658 176.279 174.600 0.035 0.000 1.148 215 S CA 0.213 58.465 58.200 0.088 0.000 1.028 215 S CB 0.839 64.112 63.200 0.121 0.000 1.145 215 S HN 1.296 nan 8.310 nan 0.000 0.523 216 T N 0.840 115.419 114.554 0.041 0.000 2.665 216 T HA -0.203 4.147 4.350 0.001 0.000 0.268 216 T C 0.614 175.310 174.700 -0.007 0.000 1.035 216 T CA 1.812 63.923 62.100 0.019 0.000 1.151 216 T CB -0.831 68.051 68.868 0.023 0.000 0.862 216 T HN 0.710 nan 8.240 nan 0.000 0.438 217 D N 0.771 121.154 120.400 -0.028 0.000 3.133 217 D HA 0.324 4.964 4.640 0.001 0.000 0.288 217 D C 0.945 177.191 176.300 -0.090 0.000 1.346 217 D CA -0.170 53.800 54.000 -0.050 0.000 0.934 217 D CB -0.553 40.217 40.800 -0.050 0.000 1.042 217 D HN 0.699 nan 8.370 nan 0.000 0.506 218 G N 1.390 110.136 108.800 -0.090 0.000 2.371 218 G HA2 -0.276 3.684 3.960 0.001 0.000 0.299 218 G HA3 -0.276 3.684 3.960 0.001 0.000 0.299 218 G C -0.128 174.595 174.900 -0.294 0.000 1.014 218 G CA 0.035 45.048 45.100 -0.144 0.000 1.097 218 G HN 0.364 nan 8.290 nan 0.000 0.512 219 K N 0.095 120.327 120.400 -0.281 0.000 2.221 219 K HA 0.478 4.798 4.320 0.001 0.000 0.258 219 K C 0.436 176.756 176.600 -0.466 0.000 0.944 219 K CA -0.894 55.140 56.287 -0.422 0.000 0.823 219 K CB 0.787 33.120 32.500 -0.279 0.000 1.113 219 K HN 0.558 nan 8.250 nan 0.000 0.431 220 H N 2.282 121.026 119.070 -0.544 0.000 2.652 220 H HA 0.031 4.587 4.556 0.001 0.000 0.349 220 H C 1.020 175.892 175.328 -0.759 0.000 1.099 220 H CA -0.387 55.077 56.048 -0.972 0.000 1.417 220 H CB 0.659 29.132 29.762 -2.150 0.000 1.457 220 H HN 0.725 nan 8.280 nan 0.000 0.568 221 W N 2.606 123.808 121.300 -0.163 0.000 2.387 221 W HA -0.168 4.493 4.660 0.001 0.000 0.272 221 W C 0.167 176.886 176.519 0.333 0.000 1.224 221 W CA 0.202 57.726 57.345 0.298 0.000 1.210 221 W CB -0.814 28.837 29.460 0.318 0.000 1.125 221 W HN 0.789 nan 8.180 nan 0.000 0.572 222 W N 1.761 122.779 121.300 -0.469 0.000 3.434 222 W HA 0.398 5.059 4.660 0.001 0.000 0.297 222 W C 0.691 177.106 176.519 -0.174 0.000 1.295 222 W CA 0.128 57.211 57.345 -0.437 0.000 1.731 222 W CB -1.033 27.872 29.460 -0.925 0.000 1.070 222 W HN -0.145 nan 8.180 nan 0.000 0.726 223 E N -0.835 119.182 120.200 -0.305 0.000 2.476 223 E HA 0.055 4.406 4.350 0.001 0.000 0.196 223 E C 0.816 177.199 176.600 -0.361 0.000 1.029 223 E CA 0.204 56.386 56.400 -0.363 0.000 0.896 223 E CB -0.108 29.264 29.700 -0.546 0.000 1.012 223 E HN 0.434 nan 8.360 nan 0.000 0.475 224 Y N -1.574 118.758 120.300 0.053 0.000 2.353 224 Y HA -0.042 4.508 4.550 0.001 0.000 0.294 224 Y C 2.010 177.947 175.900 0.062 0.000 1.135 224 Y CA 0.306 58.451 58.100 0.075 0.000 1.176 224 Y CB 0.004 38.541 38.460 0.130 0.000 1.124 224 Y HN -0.084 nan 8.280 nan 0.000 0.537 225 V N -0.521 119.536 119.914 0.238 0.000 2.759 225 V HA -0.130 3.991 4.120 0.001 0.000 0.256 225 V C -0.275 175.778 176.094 -0.068 0.000 1.080 225 V CA 1.422 63.752 62.300 0.050 0.000 1.101 225 V CB -0.574 31.285 31.823 0.060 0.000 0.698 225 V HN 0.260 nan 8.190 nan 0.000 0.477 226 D N -3.001 117.395 120.400 -0.007 0.000 2.648 226 D HA 0.649 5.289 4.640 0.001 0.000 0.244 226 D C 0.268 176.549 176.300 -0.030 0.000 1.244 226 D CA 0.169 54.149 54.000 -0.034 0.000 0.772 226 D CB 1.722 42.494 40.800 -0.047 0.000 1.379 226 D HN -0.093 nan 8.370 nan 0.000 0.428 227 A N 0.042 122.841 122.820 -0.036 0.000 2.195 227 A HA 0.108 4.429 4.320 0.001 0.000 0.210 227 A C 1.479 179.046 177.584 -0.029 0.000 1.165 227 A CA 1.432 53.440 52.037 -0.049 0.000 0.806 227 A CB -0.201 18.772 19.000 -0.044 0.000 0.847 227 A HN 0.486 nan 8.150 nan 0.000 0.482 228 T N -2.932 111.615 114.554 -0.012 0.000 3.001 228 T HA 0.178 4.528 4.350 0.001 0.000 0.251 228 T C 0.341 175.054 174.700 0.021 0.000 1.040 228 T CA 0.188 62.288 62.100 0.000 0.000 0.985 228 T CB -0.457 68.406 68.868 -0.008 0.000 1.011 228 T HN -0.055 nan 8.240 nan 0.000 0.509 229 V N 3.100 123.037 119.914 0.038 0.000 2.486 229 V HA 0.196 4.317 4.120 0.001 0.000 0.290 229 V C 0.826 177.036 176.094 0.194 0.000 0.991 229 V CA 0.467 62.810 62.300 0.073 0.000 1.142 229 V CB -0.288 31.604 31.823 0.115 0.000 0.926 229 V HN 0.539 nan 8.190 nan 0.000 0.472 230 T N 4.604 119.179 114.554 0.036 0.000 2.925 230 T HA 0.432 4.782 4.350 0.001 0.000 0.285 230 T C 0.788 175.320 174.700 -0.280 0.000 1.021 230 T CA -0.518 61.618 62.100 0.061 0.000 1.042 230 T CB 1.438 70.320 68.868 0.023 0.000 1.037 230 T HN 0.565 nan 8.240 nan 0.000 0.481 231 L N 3.721 124.763 121.223 -0.302 0.000 1.956 231 L HA -0.115 4.226 4.340 0.001 0.000 0.216 231 L C 2.525 179.131 176.870 -0.441 0.000 1.073 231 L CA 2.012 56.412 54.840 -0.734 0.000 0.762 231 L CB -0.507 41.301 42.059 -0.420 0.000 0.889 231 L HN 0.833 nan 8.230 nan 0.000 0.433 232 E N -0.130 119.933 120.200 -0.229 0.000 2.068 232 E HA -0.339 4.012 4.350 0.001 0.000 0.207 232 E C 2.164 178.657 176.600 -0.179 0.000 1.032 232 E CA 1.934 58.239 56.400 -0.158 0.000 0.839 232 E CB -0.785 28.864 29.700 -0.084 0.000 0.758 232 E HN 0.516 nan 8.360 nan 0.000 0.457 233 L N 1.271 122.393 121.223 -0.169 0.000 2.017 233 L HA -0.158 4.182 4.340 0.001 0.000 0.208 233 L C 2.407 179.121 176.870 -0.260 0.000 1.073 233 L CA 1.370 56.109 54.840 -0.168 0.000 0.745 233 L CB -0.633 41.354 42.059 -0.120 0.000 0.894 233 L HN 0.144 nan 8.230 nan 0.000 0.432 234 L N -0.063 120.951 121.223 -0.348 0.000 2.043 234 L HA -0.254 4.087 4.340 0.001 0.000 0.212 234 L C 1.999 178.587 176.870 -0.471 0.000 1.075 234 L CA 2.034 56.605 54.840 -0.448 0.000 0.752 234 L CB -1.278 40.414 42.059 -0.611 0.000 0.891 234 L HN 0.360 nan 8.230 nan 0.000 0.432 235 D N -0.397 119.745 120.400 -0.429 0.000 2.116 235 D HA -0.256 4.384 4.640 0.001 0.000 0.193 235 D C 2.159 178.345 176.300 -0.191 0.000 0.998 235 D CA 1.649 55.452 54.000 -0.328 0.000 0.836 235 D CB -0.026 40.651 40.800 -0.205 0.000 0.951 235 D HN 0.578 nan 8.370 nan 0.000 0.449 236 E N -0.197 119.902 120.200 -0.168 0.000 2.110 236 E HA -0.090 4.260 4.350 0.001 0.000 0.193 236 E C 2.012 178.534 176.600 -0.130 0.000 0.988 236 E CA 0.489 56.822 56.400 -0.111 0.000 0.804 236 E CB -0.084 29.547 29.700 -0.115 0.000 0.745 236 E HN 0.239 nan 8.360 nan 0.000 0.458 237 L N 0.088 121.149 121.223 -0.270 0.000 2.291 237 L HA -0.087 4.253 4.340 0.001 0.000 0.214 237 L C 2.534 179.293 176.870 -0.185 0.000 1.120 237 L CA 1.387 55.976 54.840 -0.418 0.000 0.799 237 L CB -0.164 41.467 42.059 -0.714 0.000 0.925 237 L HN 0.313 nan 8.230 nan 0.000 0.446 238 T N -2.501 111.984 114.554 -0.115 0.000 2.939 238 T HA -0.205 4.146 4.350 0.001 0.000 0.254 238 T C 1.804 176.596 174.700 0.154 0.000 1.041 238 T CA 1.027 63.154 62.100 0.045 0.000 1.142 238 T CB -0.161 68.658 68.868 -0.081 0.000 0.874 238 T HN 0.444 nan 8.240 nan 0.000 0.452 239 H N 0.490 119.553 119.070 -0.011 0.000 2.321 239 H HA -0.101 4.455 4.556 0.000 0.000 0.295 239 H C 2.411 177.787 175.328 0.081 0.000 1.102 239 H CA 1.968 58.026 56.048 0.016 0.000 1.266 239 H CB 0.055 29.809 29.762 -0.012 0.000 1.363 239 H HN 0.325 nan 8.280 nan 0.000 0.492 240 E N 0.184 120.559 120.200 0.291 0.000 2.114 240 E HA -0.241 4.109 4.350 0.001 0.000 0.199 240 E C 2.104 178.910 176.600 0.344 0.000 1.008 240 E CA 1.273 57.849 56.400 0.293 0.000 0.810 240 E CB -0.449 29.477 29.700 0.377 0.000 0.739 240 E HN 0.599 nan 8.360 nan 0.000 0.456 241 F N 0.651 120.708 119.950 0.179 0.000 2.333 241 F HA -0.156 4.371 4.527 0.000 0.000 0.300 241 F C 1.726 177.536 175.800 0.017 0.000 1.083 241 F CA 0.233 58.278 58.000 0.076 0.000 1.395 241 F CB 0.193 39.246 39.000 0.088 0.000 1.056 241 F HN -0.024 nan 8.300 nan 0.000 0.529 242 L N -0.008 121.295 121.223 0.133 0.000 2.645 242 L HA -0.047 4.293 4.340 0.001 0.000 0.235 242 L C 1.847 178.762 176.870 0.075 0.000 1.150 242 L CA 0.141 54.981 54.840 -0.001 0.000 0.911 242 L CB -0.386 41.639 42.059 -0.056 0.000 1.077 242 L HN 0.240 nan 8.230 nan 0.000 0.438 243 Q N -0.127 119.748 119.800 0.126 0.000 2.274 243 Q HA 0.017 4.357 4.340 0.001 0.000 0.198 243 Q C 2.181 178.213 176.000 0.053 0.000 0.955 243 Q CA 0.852 56.714 55.803 0.098 0.000 0.859 243 Q CB 0.297 29.100 28.738 0.109 0.000 0.956 243 Q HN 0.464 nan 8.270 nan 0.000 0.516 244 I N 0.782 121.390 120.570 0.064 0.000 2.286 244 I HA -0.237 3.934 4.170 0.001 0.000 0.245 244 I C 2.176 178.293 176.117 -0.001 0.000 1.104 244 I CA 1.114 62.434 61.300 0.032 0.000 1.397 244 I CB -0.605 37.421 38.000 0.043 0.000 1.072 244 I HN 0.062 nan 8.210 nan 0.000 0.417 245 L N 0.102 121.318 121.223 -0.011 0.000 2.042 245 L HA -0.171 4.170 4.340 0.001 0.000 0.210 245 L C 2.614 179.403 176.870 -0.135 0.000 1.076 245 L CA 1.264 56.035 54.840 -0.116 0.000 0.749 245 L CB -0.861 41.054 42.059 -0.240 0.000 0.893 245 L HN 0.247 nan 8.230 nan 0.000 0.432 246 E N 0.471 120.628 120.200 -0.072 0.000 2.130 246 E HA -0.266 4.084 4.350 0.001 0.000 0.196 246 E C 2.092 178.661 176.600 -0.051 0.000 0.998 246 E CA 1.583 57.960 56.400 -0.038 0.000 0.806 246 E CB 0.109 29.818 29.700 0.014 0.000 0.738 246 E HN 0.325 nan 8.360 nan 0.000 0.459 247 K N 0.053 120.422 120.400 -0.052 0.000 2.350 247 K HA -0.007 4.314 4.320 0.001 0.000 0.196 247 K C 0.152 176.704 176.600 -0.080 0.000 1.084 247 K CA 0.532 56.789 56.287 -0.049 0.000 0.967 247 K CB 0.252 32.739 32.500 -0.022 0.000 0.950 247 K HN 0.024 nan 8.250 nan 0.000 0.512 248 T N 1.157 115.659 114.554 -0.086 0.000 2.736 248 T HA 0.109 4.459 4.350 0.001 0.000 0.275 248 T C -2.206 172.402 174.700 -0.154 0.000 0.962 248 T CA -1.263 60.782 62.100 -0.092 0.000 1.214 248 T CB 0.676 69.503 68.868 -0.069 0.000 0.904 248 T HN 0.034 nan 8.240 nan 0.000 0.529 249 P HA 0.233 nan 4.420 nan 0.000 0.256 249 P C 0.454 177.680 177.300 -0.123 0.000 1.384 249 P CA -0.144 62.861 63.100 -0.158 0.000 0.879 249 P CB 0.235 31.887 31.700 -0.080 0.000 1.403 250 N N -0.100 118.537 118.700 -0.105 0.000 2.517 250 N HA 0.102 4.842 4.740 0.001 0.000 0.202 250 N C 1.664 177.133 175.510 -0.068 0.000 1.042 250 N CA 0.673 53.685 53.050 -0.064 0.000 0.952 250 N CB 0.006 38.470 38.487 -0.038 0.000 1.211 250 N HN -0.179 nan 8.380 nan 0.000 0.458 251 R N -0.061 120.390 120.500 -0.082 0.000 2.223 251 R HA 0.214 4.555 4.340 0.001 0.000 0.198 251 R C 1.850 178.090 176.300 -0.100 0.000 0.984 251 R CA 0.120 56.180 56.100 -0.067 0.000 1.018 251 R CB -0.150 30.112 30.300 -0.064 0.000 0.945 251 R HN 0.166 nan 8.270 nan 0.000 0.479 252 L N 1.341 122.435 121.223 -0.214 0.000 2.013 252 L HA -0.215 4.125 4.340 0.001 0.000 0.212 252 L C 1.319 177.904 176.870 -0.473 0.000 1.073 252 L CA 1.972 56.576 54.840 -0.394 0.000 0.753 252 L CB -0.179 41.522 42.059 -0.597 0.000 0.890 252 L HN -0.020 nan 8.230 nan 0.000 0.432 253 K N -0.773 119.382 120.400 -0.409 0.000 2.280 253 K HA -0.183 4.137 4.320 0.001 0.000 0.202 253 K C 2.156 178.879 176.600 0.205 0.000 1.047 253 K CA 1.305 57.589 56.287 -0.005 0.000 0.942 253 K CB -0.209 32.351 32.500 0.100 0.000 0.739 253 K HN 0.293 nan 8.250 nan 0.000 0.457 254 R N 1.241 121.810 120.500 0.116 0.000 2.061 254 R HA -0.092 4.248 4.340 0.001 0.000 0.230 254 R C 1.769 178.258 176.300 0.315 0.000 1.140 254 R CA 1.521 57.739 56.100 0.196 0.000 0.940 254 R CB -0.209 30.169 30.300 0.129 0.000 0.839 254 R HN 0.142 nan 8.270 nan 0.000 0.429 255 I N -1.228 119.521 120.570 0.298 0.000 3.001 255 I HA -0.103 4.067 4.170 0.001 0.000 0.268 255 I C 1.404 177.841 176.117 0.533 0.000 1.267 255 I CA 0.424 61.988 61.300 0.440 0.000 1.472 255 I CB -0.369 37.848 38.000 0.361 0.000 1.089 255 I HN 0.202 nan 8.210 nan 0.000 0.468 256 W N 2.073 123.504 121.300 0.219 0.000 2.465 256 W HA -0.040 4.620 4.660 0.000 0.000 0.268 256 W C 1.495 178.090 176.519 0.128 0.000 1.242 256 W CA 0.909 58.355 57.345 0.167 0.000 1.248 256 W CB -0.709 28.818 29.460 0.111 0.000 1.118 256 W HN 0.329 nan 8.180 nan 0.000 0.587 257 N N -4.228 114.683 118.700 0.351 0.000 2.067 257 N HA -0.032 4.709 4.740 0.001 0.000 0.227 257 N C 0.986 176.587 175.510 0.151 0.000 1.348 257 N CA -0.316 52.845 53.050 0.185 0.000 0.879 257 N CB -0.513 38.071 38.487 0.161 0.000 1.109 257 N HN -0.101 nan 8.380 nan 0.000 0.501 258 W N 2.439 123.761 121.300 0.036 0.000 2.525 258 W HA 0.138 4.798 4.660 0.000 0.000 0.259 258 W C 1.390 177.819 176.519 -0.151 0.000 1.253 258 W CA 0.709 58.012 57.345 -0.071 0.000 1.262 258 W CB 0.251 29.630 29.460 -0.135 0.000 1.122 258 W HN -0.152 nan 8.180 nan 0.000 0.607 259 R N 0.531 120.990 120.500 -0.068 0.000 2.363 259 R HA 0.135 4.475 4.340 0.001 0.000 0.236 259 R C 1.081 177.181 176.300 -0.332 0.000 0.966 259 R CA 0.684 56.583 56.100 -0.335 0.000 1.100 259 R CB -0.441 29.492 30.300 -0.612 0.000 1.125 259 R HN 0.149 nan 8.270 nan 0.000 0.514 260 A N -0.655 122.004 122.820 -0.269 0.000 2.337 260 A HA 0.037 4.357 4.320 0.001 0.000 0.227 260 A C 0.778 178.208 177.584 -0.256 0.000 1.259 260 A CA -0.057 51.849 52.037 -0.218 0.000 0.870 260 A CB -0.058 18.861 19.000 -0.134 0.000 0.927 260 A HN 0.324 nan 8.150 nan 0.000 0.497 261 C N 0.079 119.161 119.300 -0.364 0.000 3.235 261 C HA 0.455 4.915 4.460 0.001 0.000 0.198 261 C C 0.534 175.298 174.990 -0.377 0.000 1.527 261 C CA -0.097 58.715 59.018 -0.343 0.000 1.167 261 C CB -1.374 26.155 27.740 -0.351 0.000 1.938 261 C HN 0.628 nan 8.230 nan 0.000 0.593 262 E N 0.767 120.773 120.200 -0.323 0.000 2.444 262 E HA 0.387 4.738 4.350 0.001 0.000 0.209 262 E C 0.934 177.413 176.600 -0.201 0.000 0.806 262 E CA 0.215 56.446 56.400 -0.281 0.000 1.240 262 E CB 0.494 30.013 29.700 -0.302 0.000 1.238 262 E HN 0.530 nan 8.360 nan 0.000 0.591 263 A N 0.000 122.707 122.820 -0.188 0.000 2.254 263 A HA 0.000 4.320 4.320 0.001 0.000 0.244 263 A CA 0.000 51.954 52.037 -0.139 0.000 0.836 263 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486