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 2cne_1_A DATA FIRST_RESID -5 DATA SEQUENCE MHHHHHHEME KEFEQIDKSG SWAAIYQDIR HEASDFPCRV AKLPKNKNRN DATA SEQUENCE RYRDVSPFDH SRIKLHQEDN DYINASLIKM EEAQRSYILT QGPLPNTCGH DATA SEQUENCE FWEMVWEQKS RGVVMLNRVM EKGSLKCAQY WPQKEEKEMI FEDTNLKLTL DATA SEQUENCE ISEDIKSYYT VRQLELENLT TQETREILHF HYTTWPDFGV PESPASFLNF DATA SEQUENCE LFKVRESGSL SPEHGPVVVH CSAGIGRSGT FCLADTCLLL MDKRKDPSSV DATA SEQUENCE DIKKVLLEMR KFRMGLIQTA DQLRFSYLAV IEGAKFI 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 -5 M HA 0.000 nan 4.480 nan 0.000 0.227 -5 M C 0.000 176.311 176.300 0.018 0.000 1.140 -5 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 -5 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 -4 H N 0.558 119.733 119.070 0.175 0.000 2.497 -4 H HA 0.454 5.009 4.556 -0.001 0.000 0.348 -4 H C -0.223 175.160 175.328 0.091 0.000 1.335 -4 H CA -0.436 55.658 56.048 0.077 0.000 1.395 -4 H CB 0.437 30.216 29.762 0.028 0.000 1.658 -4 H HN 0.753 nan 8.280 nan 0.000 0.613 -3 H N -1.287 118.015 119.070 0.387 0.000 2.422 -3 H HA -0.142 4.413 4.556 -0.001 0.000 0.298 -3 H C 2.024 177.572 175.328 0.367 0.000 1.098 -3 H CA 1.983 58.248 56.048 0.360 0.000 1.315 -3 H CB -0.230 29.655 29.762 0.204 0.000 1.382 -3 H HN 0.723 nan 8.280 nan 0.000 0.523 -2 H N -0.484 118.802 119.070 0.360 0.000 2.423 -2 H HA -0.084 4.472 4.556 -0.001 0.000 0.297 -2 H C 1.811 177.298 175.328 0.265 0.000 1.075 -2 H CA 1.703 57.885 56.048 0.223 0.000 1.342 -2 H CB -0.074 29.688 29.762 -0.001 0.000 1.395 -2 H HN 0.553 nan 8.280 nan 0.000 0.530 -1 H N -1.342 117.843 119.070 0.192 0.000 2.321 -1 H HA -0.130 4.425 4.556 -0.001 0.000 0.300 -1 H C 2.090 177.346 175.328 -0.121 0.000 1.087 -1 H CA 1.201 57.168 56.048 -0.135 0.000 1.319 -1 H CB 0.120 29.662 29.762 -0.368 0.000 1.379 -1 H HN 0.479 nan 8.280 nan 0.000 0.501 0 H N -0.678 118.487 119.070 0.158 0.000 2.321 0 H HA -0.160 4.395 4.556 -0.001 0.000 0.300 0 H C 2.323 177.717 175.328 0.110 0.000 1.087 0 H CA 1.858 57.962 56.048 0.094 0.000 1.319 0 H CB -0.593 29.199 29.762 0.049 0.000 1.379 0 H HN 0.520 nan 8.280 nan 0.000 0.501 1 H N 0.951 120.133 119.070 0.187 0.000 2.319 1 H HA -0.121 4.434 4.556 -0.001 0.000 0.297 1 H C 2.101 177.461 175.328 0.053 0.000 1.097 1 H CA 1.972 58.092 56.048 0.120 0.000 1.285 1 H CB 0.376 30.221 29.762 0.139 0.000 1.368 1 H HN 0.200 nan 8.280 nan 0.000 0.495 2 E N 0.151 120.412 120.200 0.101 0.000 2.072 2 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 2 E C 2.460 179.101 176.600 0.069 0.000 0.985 2 E CA 1.121 57.546 56.400 0.043 0.000 0.801 2 E CB -0.309 29.355 29.700 -0.060 0.000 0.750 2 E HN 0.612 nan 8.360 nan 0.000 0.452 3 M N 0.486 120.142 119.600 0.094 0.000 2.086 3 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 3 M C 2.104 178.535 176.300 0.219 0.000 1.067 3 M CA 1.562 56.963 55.300 0.168 0.000 1.116 3 M CB -0.182 32.493 32.600 0.125 0.000 1.348 3 M HN 0.031 nan 8.290 nan 0.000 0.407 4 E N -0.208 120.073 120.200 0.134 0.000 2.106 4 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 4 E C 1.944 178.597 176.600 0.089 0.000 0.984 4 E CA 1.084 57.550 56.400 0.111 0.000 0.806 4 E CB -0.063 29.660 29.700 0.039 0.000 0.750 4 E HN 0.373 nan 8.360 nan 0.000 0.458 5 K N 1.073 121.463 120.400 -0.017 0.000 2.057 5 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 5 K C 2.110 178.720 176.600 0.016 0.000 1.050 5 K CA 1.472 57.731 56.287 -0.047 0.000 0.935 5 K CB 0.089 32.518 32.500 -0.118 0.000 0.715 5 K HN -0.107 nan 8.250 nan 0.000 0.439 6 E N 0.393 120.629 120.200 0.060 0.000 2.051 6 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 6 E C 1.712 178.282 176.600 -0.049 0.000 0.991 6 E CA 1.533 57.956 56.400 0.039 0.000 0.799 6 E CB -0.451 29.334 29.700 0.143 0.000 0.748 6 E HN 0.381 nan 8.360 nan 0.000 0.449 7 F N 1.358 121.247 119.950 -0.100 0.000 2.095 7 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 7 F C 2.021 177.750 175.800 -0.118 0.000 1.104 7 F CA 2.130 60.000 58.000 -0.216 0.000 1.232 7 F CB -0.194 38.775 39.000 -0.051 0.000 0.987 7 F HN 0.081 nan 8.300 nan 0.000 0.475 8 E N -0.467 119.781 120.200 0.080 0.000 2.118 8 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 8 E C 2.229 178.744 176.600 -0.141 0.000 0.992 8 E CA 1.326 57.727 56.400 0.002 0.000 0.804 8 E CB -0.157 29.577 29.700 0.057 0.000 0.741 8 E HN 0.492 nan 8.360 nan 0.000 0.458 9 Q N 0.141 119.846 119.800 -0.158 0.000 2.079 9 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 9 Q C 2.335 178.151 176.000 -0.308 0.000 0.974 9 Q CA 1.022 56.717 55.803 -0.181 0.000 0.840 9 Q CB -0.126 28.530 28.738 -0.137 0.000 0.898 9 Q HN 0.413 nan 8.270 nan 0.000 0.430 10 I N 0.816 121.094 120.570 -0.485 0.000 2.252 10 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 10 I C 1.984 177.627 176.117 -0.790 0.000 1.102 10 I CA 1.181 62.007 61.300 -0.792 0.000 1.385 10 I CB -0.220 36.979 38.000 -1.335 0.000 1.064 10 I HN 0.096 nan 8.210 nan 0.000 0.414 11 D N 1.265 121.294 120.400 -0.618 0.000 2.097 11 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 11 D C 2.138 178.340 176.300 -0.164 0.000 0.984 11 D CA 1.375 55.199 54.000 -0.294 0.000 0.826 11 D CB 0.024 40.639 40.800 -0.309 0.000 0.973 11 D HN 0.361 nan 8.370 nan 0.000 0.460 12 K N -0.132 120.174 120.400 -0.155 0.000 2.148 12 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 12 K C 1.783 178.322 176.600 -0.101 0.000 1.050 12 K CA 1.544 57.777 56.287 -0.089 0.000 0.942 12 K CB -0.230 32.231 32.500 -0.066 0.000 0.724 12 K HN 0.074 nan 8.250 nan 0.000 0.446 13 S N 0.033 115.638 115.700 -0.158 0.000 2.593 13 S HA 0.171 4.640 4.470 -0.001 0.000 0.217 13 S C 1.201 175.712 174.600 -0.149 0.000 0.966 13 S CA -0.084 58.029 58.200 -0.145 0.000 0.914 13 S CB -0.224 62.875 63.200 -0.168 0.000 0.776 13 S HN 0.583 nan 8.310 nan 0.000 0.523 14 G N 1.083 109.787 108.800 -0.160 0.000 2.371 14 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.299 14 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.299 14 G C 0.384 175.191 174.900 -0.156 0.000 1.014 14 G CA 0.388 45.428 45.100 -0.101 0.000 1.097 14 G HN 0.578 nan 8.290 nan 0.000 0.512 15 S N -1.469 114.016 115.700 -0.359 0.000 2.556 15 S HA 0.162 4.631 4.470 -0.001 0.000 0.216 15 S C 1.710 176.138 174.600 -0.287 0.000 0.970 15 S CA 0.388 58.392 58.200 -0.327 0.000 0.912 15 S CB -0.093 62.875 63.200 -0.388 0.000 0.790 15 S HN 0.661 nan 8.310 nan 0.000 0.504 16 W N 2.247 123.507 121.300 -0.066 0.000 2.374 16 W HA -0.083 4.576 4.660 -0.002 0.000 0.288 16 W C 2.549 179.100 176.519 0.053 0.000 1.218 16 W CA 0.691 58.022 57.345 -0.023 0.000 1.245 16 W CB -0.371 29.058 29.460 -0.052 0.000 1.126 16 W HN 0.307 nan 8.180 nan 0.000 0.545 17 A N 0.730 123.694 122.820 0.241 0.000 1.902 17 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 17 A C 2.099 179.780 177.584 0.162 0.000 1.181 17 A CA 2.378 54.538 52.037 0.206 0.000 0.623 17 A CB -1.248 17.829 19.000 0.129 0.000 0.818 17 A HN 0.206 nan 8.150 nan 0.000 0.443 18 A N 0.010 122.879 122.820 0.081 0.000 1.898 18 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 18 A C 1.990 179.613 177.584 0.065 0.000 1.181 18 A CA 1.581 53.642 52.037 0.039 0.000 0.620 18 A CB -0.489 18.504 19.000 -0.012 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.442 19 I N -1.417 119.209 120.570 0.094 0.000 2.163 19 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 19 I C 2.406 178.646 176.117 0.205 0.000 1.085 19 I CA 1.527 62.907 61.300 0.134 0.000 1.347 19 I CB -1.737 36.369 38.000 0.176 0.000 1.044 19 I HN 0.518 nan 8.210 nan 0.000 0.408 20 Y N 2.032 122.417 120.300 0.142 0.000 2.224 20 Y HA -0.297 4.253 4.550 -0.000 0.000 0.289 20 Y C 2.795 178.757 175.900 0.103 0.000 1.146 20 Y CA 2.153 60.335 58.100 0.135 0.000 1.182 20 Y CB -0.532 38.014 38.460 0.144 0.000 0.983 20 Y HN 0.256 nan 8.280 nan 0.000 0.524 21 Q N 0.586 120.385 119.800 -0.002 0.000 2.084 21 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 21 Q C 1.631 177.597 176.000 -0.056 0.000 0.978 21 Q CA 2.361 58.114 55.803 -0.084 0.000 0.844 21 Q CB -0.485 28.239 28.738 -0.022 0.000 0.898 21 Q HN 0.436 nan 8.270 nan 0.000 0.426 22 D N -0.100 120.297 120.400 -0.005 0.000 2.144 22 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 22 D C 1.887 178.209 176.300 0.036 0.000 0.984 22 D CA 1.309 55.326 54.000 0.030 0.000 0.834 22 D CB -0.189 40.631 40.800 0.035 0.000 0.955 22 D HN 0.388 nan 8.370 nan 0.000 0.465 23 I N 0.639 121.213 120.570 0.007 0.000 2.179 23 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 23 I C 2.534 178.622 176.117 -0.049 0.000 1.088 23 I CA 1.088 62.393 61.300 0.008 0.000 1.357 23 I CB -0.086 37.946 38.000 0.054 0.000 1.051 23 I HN -0.096 nan 8.210 nan 0.000 0.409 24 R N -0.609 119.787 120.500 -0.174 0.000 2.081 24 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 24 R C 2.420 178.699 176.300 -0.036 0.000 1.131 24 R CA 1.402 57.408 56.100 -0.156 0.000 0.960 24 R CB -0.635 29.498 30.300 -0.278 0.000 0.856 24 R HN 0.493 nan 8.270 nan 0.000 0.436 25 H N 0.694 119.706 119.070 -0.097 0.000 2.457 25 H HA -0.055 4.500 4.556 -0.002 0.000 0.294 25 H C 0.940 176.239 175.328 -0.049 0.000 1.064 25 H CA 1.273 57.284 56.048 -0.062 0.000 1.330 25 H CB 0.453 30.184 29.762 -0.052 0.000 1.395 25 H HN 0.329 nan 8.280 nan 0.000 0.541 26 E N 0.094 120.293 120.200 -0.002 0.000 2.472 26 E HA 0.195 4.544 4.350 -0.001 0.000 0.196 26 E C 0.581 177.147 176.600 -0.057 0.000 1.033 26 E CA -0.112 56.264 56.400 -0.040 0.000 0.886 26 E CB 0.565 30.275 29.700 0.017 0.000 0.944 26 E HN 0.300 nan 8.360 nan 0.000 0.492 27 A N 2.086 124.882 122.820 -0.041 0.000 2.565 27 A HA 0.102 4.421 4.320 -0.001 0.000 0.237 27 A C 0.696 178.234 177.584 -0.078 0.000 1.053 27 A CA -0.024 52.003 52.037 -0.017 0.000 0.755 27 A CB 0.095 19.110 19.000 0.024 0.000 0.980 27 A HN 0.215 nan 8.150 nan 0.000 0.506 28 S N 1.239 116.880 115.700 -0.100 0.000 2.614 28 S HA 0.490 4.959 4.470 -0.001 0.000 0.265 28 S C -0.446 173.920 174.600 -0.390 0.000 1.303 28 S CA -0.264 57.742 58.200 -0.323 0.000 1.000 28 S CB 1.176 64.112 63.200 -0.441 0.000 0.935 28 S HN 0.760 nan 8.310 nan 0.000 0.551 29 D N -0.423 119.564 120.400 -0.688 0.000 2.780 29 D HA 0.654 5.293 4.640 -0.001 0.000 0.242 29 D C -1.576 174.171 176.300 -0.921 0.000 1.135 29 D CA -0.480 53.205 54.000 -0.525 0.000 0.859 29 D CB 0.985 41.663 40.800 -0.203 0.000 1.530 29 D HN 0.416 nan 8.370 nan 0.000 0.493 30 F N 1.841 121.519 119.950 -0.455 0.000 2.629 30 F HA 0.557 5.084 4.527 -0.001 0.000 0.316 30 F C -1.821 173.987 175.800 0.014 0.000 1.081 30 F CA -1.747 56.048 58.000 -0.343 0.000 0.954 30 F CB 1.551 40.177 39.000 -0.625 0.000 1.337 30 F HN 0.092 nan 8.300 nan 0.000 0.474 31 P HA 0.134 nan 4.420 nan 0.000 0.271 31 P C -0.672 176.805 177.300 0.295 0.000 1.218 31 P CA -0.143 63.093 63.100 0.226 0.000 0.780 31 P CB 0.845 32.636 31.700 0.153 0.000 0.901 32 C N 2.943 122.376 119.300 0.223 0.000 2.955 32 C HA 0.269 4.728 4.460 -0.001 0.000 0.229 32 C C 2.038 177.082 174.990 0.089 0.000 1.842 32 C CA -0.387 58.741 59.018 0.182 0.000 1.539 32 C CB -1.085 26.755 27.740 0.166 0.000 2.869 32 C HN 0.660 nan 8.230 nan 0.000 0.503 33 R N 0.486 121.033 120.500 0.078 0.000 2.073 33 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 33 R C 1.961 178.248 176.300 -0.021 0.000 1.134 33 R CA 1.444 57.562 56.100 0.030 0.000 0.952 33 R CB -0.229 30.093 30.300 0.037 0.000 0.850 33 R HN 0.464 nan 8.270 nan 0.000 0.433 34 V N 1.177 121.082 119.914 -0.014 0.000 2.295 34 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 34 V C 2.497 178.400 176.094 -0.318 0.000 1.049 34 V CA 1.959 64.206 62.300 -0.089 0.000 1.024 34 V CB -0.809 31.027 31.823 0.021 0.000 0.648 34 V HN 0.410 nan 8.190 nan 0.000 0.447 35 A N -0.673 121.975 122.820 -0.287 0.000 1.978 35 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 35 A C 2.127 179.518 177.584 -0.323 0.000 1.170 35 A CA 1.556 53.300 52.037 -0.488 0.000 0.636 35 A CB -0.326 18.650 19.000 -0.040 0.000 0.810 35 A HN 0.403 nan 8.150 nan 0.000 0.448 36 K N -0.403 119.898 120.400 -0.166 0.000 2.444 36 K HA 0.247 4.566 4.320 -0.001 0.000 0.193 36 K C 0.184 176.724 176.600 -0.101 0.000 1.024 36 K CA -0.060 56.168 56.287 -0.097 0.000 1.077 36 K CB -0.336 32.143 32.500 -0.035 0.000 0.833 36 K HN 0.486 nan 8.250 nan 0.000 0.517 37 L N 2.024 123.161 121.223 -0.143 0.000 2.485 37 L HA 0.004 4.344 4.340 -0.001 0.000 0.275 37 L C -1.182 175.631 176.870 -0.094 0.000 1.207 37 L CA -1.196 53.581 54.840 -0.105 0.000 0.855 37 L CB 0.147 42.138 42.059 -0.114 0.000 1.114 37 L HN -0.111 nan 8.230 nan 0.000 0.485 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 1.140 178.416 177.300 -0.039 0.000 1.150 38 P CA 1.327 64.404 63.100 -0.039 0.000 0.843 38 P CB 0.049 31.735 31.700 -0.023 0.000 0.787 39 K N -0.561 119.814 120.400 -0.041 0.000 2.442 39 K HA -0.079 4.240 4.320 -0.001 0.000 0.198 39 K C 1.026 177.608 176.600 -0.031 0.000 1.042 39 K CA 1.522 57.793 56.287 -0.026 0.000 0.958 39 K CB -0.769 31.720 32.500 -0.018 0.000 0.766 39 K HN 0.188 nan 8.250 nan 0.000 0.474 40 N N 0.624 119.272 118.700 -0.086 0.000 2.230 40 N HA 0.044 4.783 4.740 -0.001 0.000 0.202 40 N C 1.031 176.507 175.510 -0.057 0.000 1.119 40 N CA -0.247 52.738 53.050 -0.110 0.000 0.851 40 N CB 0.399 38.627 38.487 -0.431 0.000 0.990 40 N HN 0.205 nan 8.380 nan 0.000 0.497 41 K N 1.778 122.155 120.400 -0.038 0.000 2.063 41 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 41 K C 1.113 177.721 176.600 0.014 0.000 1.048 41 K CA 1.644 57.922 56.287 -0.014 0.000 0.928 41 K CB 0.044 32.537 32.500 -0.011 0.000 0.713 41 K HN 0.286 nan 8.250 nan 0.000 0.442 42 N N 0.081 118.797 118.700 0.027 0.000 2.521 42 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 42 N C 0.766 176.314 175.510 0.064 0.000 1.146 42 N CA 0.530 53.602 53.050 0.036 0.000 0.893 42 N CB 0.066 38.575 38.487 0.035 0.000 0.975 42 N HN 0.176 nan 8.380 nan 0.000 0.451 43 R N -0.771 119.794 120.500 0.107 0.000 2.334 43 R HA 0.219 4.558 4.340 -0.001 0.000 0.212 43 R C -0.458 175.936 176.300 0.157 0.000 0.897 43 R CA -0.146 56.056 56.100 0.169 0.000 1.056 43 R CB 0.125 30.602 30.300 0.296 0.000 1.046 43 R HN 0.203 nan 8.270 nan 0.000 0.513 44 N N 0.978 119.744 118.700 0.110 0.000 2.400 44 N HA 0.110 4.849 4.740 -0.001 0.000 0.288 44 N C 0.221 175.709 175.510 -0.036 0.000 1.024 44 N CA -0.165 52.930 53.050 0.074 0.000 0.894 44 N CB 2.134 40.677 38.487 0.093 0.000 1.173 44 N HN 0.026 nan 8.380 nan 0.000 0.487 45 R N 1.798 122.221 120.500 -0.129 0.000 2.093 45 R HA 0.027 4.367 4.340 -0.001 0.000 0.224 45 R C -0.399 175.572 176.300 -0.548 0.000 1.101 45 R CA 1.224 57.088 56.100 -0.392 0.000 0.979 45 R CB 0.243 30.199 30.300 -0.573 0.000 0.877 45 R HN 0.495 nan 8.270 nan 0.000 0.441 46 Y N -0.266 120.053 120.300 0.033 0.000 2.425 46 Y HA 0.274 4.823 4.550 -0.002 0.000 0.344 46 Y C 0.593 176.513 175.900 0.033 0.000 0.969 46 Y CA -1.254 56.867 58.100 0.034 0.000 1.052 46 Y CB 1.646 40.128 38.460 0.036 0.000 1.215 46 Y HN -0.061 nan 8.280 nan 0.000 0.451 47 R N -0.004 120.602 120.500 0.176 0.000 2.236 47 R HA -0.046 4.294 4.340 -0.001 0.000 0.208 47 R C -0.005 176.358 176.300 0.104 0.000 1.036 47 R CA 1.613 57.777 56.100 0.107 0.000 1.001 47 R CB -0.041 30.304 30.300 0.075 0.000 0.896 47 R HN 0.674 nan 8.270 nan 0.000 0.464 48 D N 0.639 121.115 120.400 0.127 0.000 2.340 48 D HA 0.031 4.670 4.640 -0.001 0.000 0.217 48 D C -0.209 176.136 176.300 0.074 0.000 1.081 48 D CA -0.159 53.891 54.000 0.084 0.000 0.842 48 D CB 0.529 41.366 40.800 0.061 0.000 0.934 48 D HN 0.059 nan 8.370 nan 0.000 0.511 49 V N 0.813 120.793 119.914 0.111 0.000 2.380 49 V HA 0.403 4.522 4.120 -0.001 0.000 0.286 49 V C -0.471 175.667 176.094 0.073 0.000 1.015 49 V CA -0.539 61.808 62.300 0.079 0.000 0.834 49 V CB 1.476 33.372 31.823 0.122 0.000 1.009 49 V HN 0.050 nan 8.190 nan 0.000 0.428 50 S N 6.164 121.869 115.700 0.009 0.000 2.569 50 S HA 0.697 5.167 4.470 -0.001 0.000 0.280 50 S C -2.935 171.612 174.600 -0.089 0.000 1.111 50 S CA -1.113 57.100 58.200 0.021 0.000 0.887 50 S CB 2.935 66.163 63.200 0.047 0.000 1.095 50 S HN 0.580 nan 8.310 nan 0.000 0.476 51 P HA 0.399 nan 4.420 nan 0.000 0.284 51 P C -1.018 176.243 177.300 -0.065 0.000 1.253 51 P CA -0.483 62.546 63.100 -0.119 0.000 0.800 51 P CB 0.281 31.970 31.700 -0.019 0.000 0.961 52 F N 1.346 121.298 119.950 0.002 0.000 2.506 52 F HA 0.030 4.556 4.527 -0.001 0.000 0.351 52 F C 1.913 177.660 175.800 -0.088 0.000 1.136 52 F CA 0.274 58.259 58.000 -0.026 0.000 1.298 52 F CB -0.368 38.538 39.000 -0.156 0.000 1.145 52 F HN 0.300 nan 8.300 nan 0.000 0.593 53 D N 0.449 120.971 120.400 0.204 0.000 2.123 53 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 53 D C 2.033 178.378 176.300 0.074 0.000 0.992 53 D CA 2.169 56.246 54.000 0.128 0.000 0.833 53 D CB -0.504 40.379 40.800 0.138 0.000 0.954 53 D HN 0.795 nan 8.370 nan 0.000 0.455 54 H N -0.030 119.080 119.070 0.066 0.000 2.489 54 H HA 0.025 4.580 4.556 -0.002 0.000 0.293 54 H C 1.440 176.797 175.328 0.049 0.000 1.066 54 H CA 1.753 57.798 56.048 -0.005 0.000 1.305 54 H CB -0.174 29.487 29.762 -0.168 0.000 1.386 54 H HN 0.086 nan 8.280 nan 0.000 0.551 55 S N 0.043 115.548 115.700 -0.325 0.000 2.701 55 S HA 0.143 4.612 4.470 -0.001 0.000 0.242 55 S C 0.726 175.317 174.600 -0.015 0.000 1.025 55 S CA -0.778 57.382 58.200 -0.068 0.000 1.016 55 S CB 0.035 63.231 63.200 -0.006 0.000 0.977 55 S HN 0.627 nan 8.310 nan 0.000 0.546 56 R N 1.254 121.743 120.500 -0.019 0.000 2.694 56 R HA 0.334 4.673 4.340 -0.001 0.000 0.268 56 R C -0.315 175.978 176.300 -0.012 0.000 1.061 56 R CA -0.486 55.608 56.100 -0.009 0.000 1.133 56 R CB 0.176 30.498 30.300 0.037 0.000 1.020 56 R HN 0.141 nan 8.270 nan 0.000 0.475 57 I N 2.456 122.995 120.570 -0.052 0.000 2.395 57 I HA 0.149 4.318 4.170 -0.001 0.000 0.289 57 I C 0.387 176.473 176.117 -0.052 0.000 1.023 57 I CA -0.305 60.965 61.300 -0.050 0.000 1.350 57 I CB 1.172 39.118 38.000 -0.090 0.000 1.409 57 I HN 0.650 nan 8.210 nan 0.000 0.507 58 K N 6.539 126.944 120.400 0.008 0.000 2.185 58 K HA 0.530 4.849 4.320 -0.001 0.000 0.269 58 K C -0.590 176.051 176.600 0.068 0.000 0.987 58 K CA -0.718 55.589 56.287 0.033 0.000 0.865 58 K CB 1.784 34.325 32.500 0.069 0.000 1.090 58 K HN 0.402 nan 8.250 nan 0.000 0.450 59 L N 3.095 124.327 121.223 0.015 0.000 2.439 59 L HA 0.116 4.455 4.340 -0.001 0.000 0.269 59 L C 1.365 178.335 176.870 0.168 0.000 1.179 59 L CA -0.154 54.694 54.840 0.015 0.000 0.828 59 L CB 0.312 42.341 42.059 -0.051 0.000 1.106 59 L HN 0.733 nan 8.230 nan 0.000 0.467 60 H N 0.247 119.324 119.070 0.012 0.000 2.556 60 H HA -0.039 4.517 4.556 -0.001 0.000 0.268 60 H C 0.336 175.677 175.328 0.022 0.000 0.996 60 H CA -0.395 55.667 56.048 0.023 0.000 1.157 60 H CB 0.237 30.026 29.762 0.045 0.000 1.355 60 H HN 0.600 nan 8.280 nan 0.000 0.597 61 Q N 1.678 121.555 119.800 0.129 0.000 2.368 61 Q HA -0.001 4.338 4.340 -0.001 0.000 0.237 61 Q C 0.917 176.950 176.000 0.055 0.000 0.987 61 Q CA -0.379 55.470 55.803 0.077 0.000 0.896 61 Q CB 0.854 29.624 28.738 0.053 0.000 1.241 61 Q HN 0.269 nan 8.270 nan 0.000 0.485 62 E N 1.662 121.887 120.200 0.043 0.000 2.190 62 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 62 E C 0.816 177.432 176.600 0.026 0.000 0.978 62 E CA 1.282 57.701 56.400 0.031 0.000 0.839 62 E CB -0.414 29.302 29.700 0.027 0.000 0.787 62 E HN 0.898 nan 8.360 nan 0.000 0.473 63 D N 1.429 121.845 120.400 0.026 0.000 2.103 63 D HA -0.176 4.463 4.640 -0.001 0.000 0.190 63 D C 0.010 176.321 176.300 0.018 0.000 0.997 63 D CA 1.589 55.603 54.000 0.024 0.000 0.833 63 D CB 0.127 40.946 40.800 0.031 0.000 0.961 63 D HN 0.124 nan 8.370 nan 0.000 0.447 64 N N -0.794 117.909 118.700 0.006 0.000 2.655 64 N HA 0.054 4.793 4.740 -0.001 0.000 0.277 64 N C -1.485 174.012 175.510 -0.022 0.000 1.177 64 N CA -0.376 52.676 53.050 0.002 0.000 0.882 64 N CB 1.254 39.740 38.487 -0.001 0.000 1.481 64 N HN 0.035 nan 8.380 nan 0.000 0.547 65 D N 1.668 122.077 120.400 0.015 0.000 2.324 65 D HA -0.027 4.612 4.640 -0.001 0.000 0.235 65 D C -0.036 176.265 176.300 0.002 0.000 1.095 65 D CA 0.027 54.031 54.000 0.005 0.000 0.871 65 D CB -0.504 40.320 40.800 0.040 0.000 0.906 65 D HN 0.422 nan 8.370 nan 0.000 0.522 66 Y N 0.863 121.103 120.300 -0.100 0.000 2.316 66 Y HA 0.462 5.012 4.550 -0.001 0.000 0.331 66 Y C -0.613 175.216 175.900 -0.119 0.000 1.083 66 Y CA -0.968 57.080 58.100 -0.087 0.000 1.206 66 Y CB 0.547 38.971 38.460 -0.060 0.000 1.195 66 Y HN 0.018 nan 8.280 nan 0.000 0.497 67 I N 6.328 126.241 120.570 -1.096 0.000 2.722 67 I HA 0.257 4.426 4.170 -0.001 0.000 0.295 67 I C -1.253 174.242 176.117 -1.037 0.000 1.161 67 I CA -0.883 59.906 61.300 -0.852 0.000 1.032 67 I CB 1.600 39.375 38.000 -0.376 0.000 1.244 67 I HN 0.651 nan 8.210 nan 0.000 0.421 68 N N 6.472 124.787 118.700 -0.642 0.000 2.549 68 N HA 0.453 5.192 4.740 -0.001 0.000 0.267 68 N C -1.173 174.223 175.510 -0.190 0.000 1.182 68 N CA 0.281 53.157 53.050 -0.291 0.000 1.019 68 N CB 0.264 38.729 38.487 -0.036 0.000 1.380 68 N HN 0.667 nan 8.380 nan 0.000 0.505 69 A N 1.578 124.279 122.820 -0.198 0.000 2.574 69 A HA 0.660 4.979 4.320 -0.001 0.000 0.297 69 A C -1.022 176.506 177.584 -0.094 0.000 1.062 69 A CA -0.636 51.325 52.037 -0.127 0.000 0.686 69 A CB 1.243 20.150 19.000 -0.154 0.000 1.285 69 A HN 0.349 nan 8.150 nan 0.000 0.403 70 S N 0.334 116.004 115.700 -0.050 0.000 2.536 70 S HA 0.630 5.099 4.470 -0.001 0.000 0.287 70 S C -1.101 173.506 174.600 0.013 0.000 1.101 70 S CA -0.501 57.690 58.200 -0.015 0.000 0.950 70 S CB 1.581 64.780 63.200 -0.002 0.000 1.056 70 S HN 1.062 nan 8.310 nan 0.000 0.481 71 L N 3.275 124.512 121.223 0.024 0.000 2.265 71 L HA 0.592 4.931 4.340 -0.001 0.000 0.288 71 L C -1.440 175.402 176.870 -0.047 0.000 1.058 71 L CA -0.232 54.605 54.840 -0.004 0.000 0.809 71 L CB 0.147 42.196 42.059 -0.018 0.000 1.179 71 L HN 0.511 nan 8.230 nan 0.000 0.429 72 I N 5.683 126.207 120.570 -0.076 0.000 2.328 72 I HA 0.365 4.534 4.170 -0.001 0.000 0.287 72 I C -0.054 175.837 176.117 -0.376 0.000 1.012 72 I CA -0.115 61.041 61.300 -0.241 0.000 1.195 72 I CB 1.093 39.139 38.000 0.076 0.000 1.350 72 I HN 0.518 nan 8.210 nan 0.000 0.464 73 K N 7.239 127.105 120.400 -0.889 0.000 2.367 73 K HA 0.489 4.809 4.320 -0.001 0.000 0.263 73 K C -1.094 175.281 176.600 -0.374 0.000 1.000 73 K CA -0.636 55.343 56.287 -0.513 0.000 0.891 73 K CB 0.708 32.961 32.500 -0.412 0.000 1.117 73 K HN 0.373 nan 8.250 nan 0.000 0.443 74 M N 4.538 124.051 119.600 -0.146 0.000 2.152 74 M HA 0.131 4.610 4.480 -0.001 0.000 0.354 74 M C 0.704 176.992 176.300 -0.020 0.000 1.173 74 M CA -0.241 55.049 55.300 -0.017 0.000 1.110 74 M CB 0.830 33.468 32.600 0.064 0.000 1.366 74 M HN 0.604 nan 8.290 nan 0.000 0.415 75 E N 1.758 121.963 120.200 0.008 0.000 2.021 75 E HA -0.249 4.101 4.350 -0.001 0.000 0.200 75 E C 1.440 178.042 176.600 0.003 0.000 1.015 75 E CA 1.648 58.052 56.400 0.007 0.000 0.824 75 E CB 0.002 29.724 29.700 0.036 0.000 0.762 75 E HN 0.725 nan 8.360 nan 0.000 0.454 76 E N 0.450 120.661 120.200 0.018 0.000 2.058 76 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 76 E C 1.928 178.526 176.600 -0.003 0.000 0.997 76 E CA 1.095 57.500 56.400 0.009 0.000 0.801 76 E CB -0.075 29.634 29.700 0.016 0.000 0.746 76 E HN 0.198 nan 8.360 nan 0.000 0.450 77 A N 0.210 123.032 122.820 0.002 0.000 2.121 77 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 77 A C 0.773 178.338 177.584 -0.033 0.000 1.154 77 A CA 0.996 53.029 52.037 -0.007 0.000 0.679 77 A CB -0.255 18.755 19.000 0.017 0.000 0.795 77 A HN 0.465 nan 8.150 nan 0.000 0.458 78 Q N -1.883 117.892 119.800 -0.042 0.000 2.460 78 Q HA -0.196 4.143 4.340 -0.001 0.000 0.311 78 Q C -0.106 175.829 176.000 -0.108 0.000 1.396 78 Q CA 1.091 56.855 55.803 -0.065 0.000 0.838 78 Q CB -1.243 27.463 28.738 -0.052 0.000 1.140 78 Q HN 0.767 nan 8.270 nan 0.000 0.415 79 R N -0.279 120.130 120.500 -0.152 0.000 2.626 79 R HA 0.611 4.950 4.340 -0.001 0.000 0.274 79 R C -1.476 174.603 176.300 -0.369 0.000 1.031 79 R CA -0.396 55.532 56.100 -0.287 0.000 0.898 79 R CB 1.931 32.011 30.300 -0.366 0.000 1.222 79 R HN 0.063 nan 8.270 nan 0.000 0.455 80 S N 2.241 117.687 115.700 -0.424 0.000 2.482 80 S HA 0.609 5.078 4.470 -0.001 0.000 0.303 80 S C -1.674 172.676 174.600 -0.417 0.000 1.091 80 S CA -0.428 57.574 58.200 -0.330 0.000 1.057 80 S CB 0.918 64.004 63.200 -0.191 0.000 1.031 80 S HN 0.414 nan 8.310 nan 0.000 0.485 81 Y N 0.945 121.211 120.300 -0.057 0.000 2.512 81 Y HA 0.584 5.133 4.550 -0.001 0.000 0.348 81 Y C -0.191 175.689 175.900 -0.032 0.000 0.990 81 Y CA -0.924 57.168 58.100 -0.014 0.000 1.033 81 Y CB 1.104 39.584 38.460 0.032 0.000 1.259 81 Y HN 0.444 nan 8.280 nan 0.000 0.461 82 I N 3.936 124.588 120.570 0.135 0.000 2.330 82 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 82 I C -1.242 174.910 176.117 0.058 0.000 1.001 82 I CA -0.591 60.737 61.300 0.047 0.000 1.193 82 I CB 0.964 38.947 38.000 -0.027 0.000 1.345 82 I HN 0.322 nan 8.210 nan 0.000 0.461 83 L N 6.234 127.484 121.223 0.044 0.000 2.307 83 L HA 0.606 4.945 4.340 -0.001 0.000 0.284 83 L C 0.136 177.011 176.870 0.009 0.000 1.023 83 L CA 0.127 54.987 54.840 0.034 0.000 0.810 83 L CB 1.785 43.860 42.059 0.026 0.000 1.231 83 L HN 0.502 nan 8.230 nan 0.000 0.423 84 T N 1.496 116.069 114.554 0.032 0.000 2.864 84 T HA 0.469 4.818 4.350 -0.001 0.000 0.299 84 T C -1.010 173.709 174.700 0.032 0.000 1.166 84 T CA -0.692 61.413 62.100 0.008 0.000 1.007 84 T CB 1.355 70.216 68.868 -0.011 0.000 1.219 84 T HN 0.656 nan 8.240 nan 0.000 0.506 85 Q N 1.218 121.013 119.800 -0.008 0.000 2.382 85 Q HA 0.574 4.913 4.340 -0.001 0.000 0.229 85 Q C 0.575 176.516 176.000 -0.098 0.000 1.006 85 Q CA -0.824 54.981 55.803 0.004 0.000 0.916 85 Q CB 0.157 28.898 28.738 0.005 0.000 1.235 85 Q HN 0.751 nan 8.270 nan 0.000 0.512 86 G N 1.712 110.481 108.800 -0.051 0.000 2.365 86 G HA2 0.296 4.255 3.960 -0.001 0.000 0.249 86 G HA3 0.296 4.255 3.960 -0.001 0.000 0.249 86 G C -2.383 172.352 174.900 -0.275 0.000 1.288 86 G CA -1.006 43.976 45.100 -0.197 0.000 0.887 86 G HN 0.457 nan 8.290 nan 0.000 0.524 87 P HA 0.047 nan 4.420 nan 0.000 0.265 87 P C 0.095 177.286 177.300 -0.182 0.000 1.187 87 P CA 0.112 62.991 63.100 -0.368 0.000 0.766 87 P CB 0.648 31.962 31.700 -0.644 0.000 0.820 88 L N 5.807 126.954 121.223 -0.127 0.000 2.416 88 L HA 0.302 4.641 4.340 -0.001 0.000 0.262 88 L C -1.192 175.642 176.870 -0.060 0.000 1.093 88 L CA -1.937 52.854 54.840 -0.081 0.000 0.801 88 L CB 0.596 42.618 42.059 -0.062 0.000 1.191 88 L HN 0.288 nan 8.230 nan 0.000 0.459 89 P HA -0.159 nan 4.420 nan 0.000 0.216 89 P C 0.646 177.935 177.300 -0.018 0.000 1.150 89 P CA 1.236 64.325 63.100 -0.020 0.000 0.843 89 P CB -0.005 31.683 31.700 -0.020 0.000 0.787 90 N N -1.665 117.017 118.700 -0.030 0.000 2.398 90 N HA -0.020 4.720 4.740 -0.001 0.000 0.188 90 N C 0.705 176.129 175.510 -0.143 0.000 1.122 90 N CA 1.078 54.100 53.050 -0.046 0.000 0.866 90 N CB -0.895 37.591 38.487 -0.001 0.000 0.970 90 N HN 0.180 nan 8.380 nan 0.000 0.462 91 T N -4.205 110.271 114.554 -0.131 0.000 3.132 91 T HA 0.238 4.587 4.350 -0.001 0.000 0.274 91 T C 1.463 176.042 174.700 -0.202 0.000 1.011 91 T CA -0.341 61.641 62.100 -0.197 0.000 0.899 91 T CB -0.887 68.002 68.868 0.035 0.000 1.089 91 T HN 0.100 nan 8.240 nan 0.000 0.543 92 C N 1.472 120.684 119.300 -0.147 0.000 2.440 92 C HA 0.173 4.632 4.460 -0.001 0.000 0.278 92 C C 3.049 177.901 174.990 -0.230 0.000 1.295 92 C CA 0.928 59.875 59.018 -0.119 0.000 1.738 92 C CB -1.292 26.542 27.740 0.157 0.000 1.987 92 C HN 0.783 nan 8.230 nan 0.000 0.492 93 G N -0.400 108.294 108.800 -0.176 0.000 2.421 93 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 93 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 93 G C 1.107 175.958 174.900 -0.082 0.000 1.171 93 G CA 0.960 45.974 45.100 -0.144 0.000 0.775 93 G HN 0.732 nan 8.290 nan 0.000 0.543 94 H N -1.083 117.969 119.070 -0.030 0.000 2.352 94 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 94 H C 2.231 177.483 175.328 -0.127 0.000 1.097 94 H CA 1.158 57.168 56.048 -0.062 0.000 1.311 94 H CB -0.201 29.523 29.762 -0.063 0.000 1.377 94 H HN 0.366 nan 8.280 nan 0.000 0.504 95 F N 0.479 120.288 119.950 -0.235 0.000 2.065 95 F HA -0.280 4.246 4.527 -0.002 0.000 0.298 95 F C 1.683 177.207 175.800 -0.459 0.000 1.112 95 F CA 1.572 59.295 58.000 -0.461 0.000 1.212 95 F CB -0.428 38.114 39.000 -0.764 0.000 0.975 95 F HN 0.125 nan 8.300 nan 0.000 0.476 96 W N 0.736 121.929 121.300 -0.180 0.000 2.467 96 W HA -0.063 4.597 4.660 -0.001 0.000 0.275 96 W C 2.542 178.988 176.519 -0.122 0.000 1.239 96 W CA 1.008 58.235 57.345 -0.196 0.000 1.266 96 W CB -0.438 28.860 29.460 -0.269 0.000 1.112 96 W HN 0.149 nan 8.180 nan 0.000 0.576 97 E N 0.839 121.086 120.200 0.078 0.000 2.051 97 E HA -0.300 4.049 4.350 -0.001 0.000 0.192 97 E C 2.145 178.749 176.600 0.006 0.000 0.991 97 E CA 1.682 58.123 56.400 0.069 0.000 0.799 97 E CB -0.360 29.371 29.700 0.051 0.000 0.748 97 E HN 0.292 nan 8.360 nan 0.000 0.449 98 M N 0.325 119.848 119.600 -0.128 0.000 2.117 98 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 98 M C 2.115 178.292 176.300 -0.206 0.000 1.065 98 M CA 1.387 56.559 55.300 -0.213 0.000 1.114 98 M CB 0.003 32.417 32.600 -0.309 0.000 1.361 98 M HN 0.078 nan 8.290 nan 0.000 0.408 99 V N 0.146 119.908 119.914 -0.253 0.000 2.287 99 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 99 V C 2.142 178.244 176.094 0.013 0.000 1.053 99 V CA 2.302 64.510 62.300 -0.154 0.000 1.027 99 V CB -1.045 30.736 31.823 -0.070 0.000 0.646 99 V HN 0.779 nan 8.190 nan 0.000 0.447 100 W N 1.166 122.446 121.300 -0.034 0.000 2.354 100 W HA -0.175 4.484 4.660 -0.002 0.000 0.315 100 W C 2.341 178.820 176.519 -0.068 0.000 1.206 100 W CA 2.101 59.437 57.345 -0.014 0.000 1.290 100 W CB -0.225 29.240 29.460 0.008 0.000 1.152 100 W HN 0.378 nan 8.180 nan 0.000 0.489 101 E N -0.305 119.930 120.200 0.058 0.000 2.153 101 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 101 E C 1.938 178.435 176.600 -0.171 0.000 0.988 101 E CA 1.022 57.335 56.400 -0.145 0.000 0.811 101 E CB -0.234 29.151 29.700 -0.525 0.000 0.746 101 E HN 0.224 nan 8.360 nan 0.000 0.466 102 Q N 0.231 119.940 119.800 -0.153 0.000 2.403 102 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 102 Q C 0.004 175.939 176.000 -0.108 0.000 0.932 102 Q CA 0.206 55.944 55.803 -0.108 0.000 0.945 102 Q CB 0.396 29.069 28.738 -0.108 0.000 1.045 102 Q HN 0.192 nan 8.270 nan 0.000 0.511 103 K N 0.451 120.749 120.400 -0.170 0.000 3.069 103 K HA -0.113 4.206 4.320 -0.001 0.000 0.267 103 K C -0.537 176.000 176.600 -0.106 0.000 1.082 103 K CA 0.355 56.529 56.287 -0.187 0.000 0.782 103 K CB -1.721 30.698 32.500 -0.135 0.000 1.230 103 K HN 0.106 nan 8.250 nan 0.000 0.488 104 S N 0.059 115.703 115.700 -0.093 0.000 2.579 104 S HA 0.093 4.562 4.470 -0.001 0.000 0.275 104 S C 1.300 175.862 174.600 -0.064 0.000 1.345 104 S CA -0.370 57.799 58.200 -0.053 0.000 1.031 104 S CB 1.665 64.835 63.200 -0.049 0.000 0.892 104 S HN 0.458 nan 8.310 nan 0.000 0.529 105 R N 0.923 121.370 120.500 -0.090 0.000 2.250 105 R HA 0.230 4.569 4.340 -0.001 0.000 0.194 105 R C 0.689 176.987 176.300 -0.003 0.000 0.927 105 R CA 0.339 56.337 56.100 -0.171 0.000 1.052 105 R CB 0.143 30.118 30.300 -0.541 0.000 1.055 105 R HN 0.696 nan 8.270 nan 0.000 0.537 106 G N 0.126 108.969 108.800 0.071 0.000 2.533 106 G HA2 0.544 4.503 3.960 -0.001 0.000 0.304 106 G HA3 0.544 4.503 3.960 -0.001 0.000 0.304 106 G C -1.701 173.323 174.900 0.206 0.000 1.263 106 G CA -0.419 44.804 45.100 0.205 0.000 0.964 106 G HN -0.006 nan 8.290 nan 0.000 0.479 107 V N 0.726 120.811 119.914 0.285 0.000 2.531 107 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 107 V C -0.522 175.683 176.094 0.184 0.000 1.034 107 V CA -0.679 61.783 62.300 0.271 0.000 0.865 107 V CB 1.817 33.925 31.823 0.475 0.000 0.995 107 V HN 0.553 nan 8.190 nan 0.000 0.424 108 V N 6.155 126.106 119.914 0.061 0.000 2.357 108 V HA 0.493 4.613 4.120 -0.001 0.000 0.284 108 V C -0.099 175.850 176.094 -0.243 0.000 1.018 108 V CA -0.330 61.921 62.300 -0.083 0.000 0.841 108 V CB 1.545 33.174 31.823 -0.322 0.000 0.991 108 V HN 0.902 nan 8.190 nan 0.000 0.437 109 M N 6.081 125.500 119.600 -0.302 0.000 2.167 109 M HA 0.512 4.991 4.480 -0.001 0.000 0.333 109 M C -0.518 175.635 176.300 -0.244 0.000 1.030 109 M CA -0.345 54.620 55.300 -0.558 0.000 0.963 109 M CB 1.169 33.423 32.600 -0.577 0.000 1.589 109 M HN 0.577 nan 8.290 nan 0.000 0.431 110 L N 4.032 125.063 121.223 -0.322 0.000 2.766 110 L HA 0.273 4.613 4.340 -0.001 0.000 0.242 110 L C 0.398 177.213 176.870 -0.092 0.000 1.136 110 L CA -0.457 54.289 54.840 -0.157 0.000 0.933 110 L CB -0.548 41.269 42.059 -0.404 0.000 1.241 110 L HN 0.706 nan 8.230 nan 0.000 0.522 111 N N 0.338 119.010 118.700 -0.047 0.000 2.815 111 N HA 0.485 5.224 4.740 -0.001 0.000 0.315 111 N C -0.533 175.118 175.510 0.235 0.000 1.320 111 N CA -0.773 52.303 53.050 0.043 0.000 0.846 111 N CB 1.203 39.693 38.487 0.005 0.000 1.344 111 N HN -0.113 nan 8.380 nan 0.000 0.593 112 R N -0.936 119.688 120.500 0.207 0.000 2.832 112 R HA 0.481 4.820 4.340 -0.001 0.000 0.271 112 R C 1.225 177.653 176.300 0.213 0.000 0.996 112 R CA -0.891 55.369 56.100 0.267 0.000 0.977 112 R CB 1.594 32.007 30.300 0.190 0.000 1.168 112 R HN 0.274 nan 8.270 nan 0.000 0.482 113 V N 0.910 120.964 119.914 0.233 0.000 2.332 113 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 113 V C 0.943 177.099 176.094 0.103 0.000 1.055 113 V CA 1.668 64.062 62.300 0.158 0.000 1.038 113 V CB -0.292 31.605 31.823 0.123 0.000 0.651 113 V HN 0.639 nan 8.190 nan 0.000 0.450 114 M N 0.138 119.797 119.600 0.099 0.000 2.243 114 M HA 0.449 4.928 4.480 -0.001 0.000 0.324 114 M C -1.209 175.142 176.300 0.084 0.000 1.031 114 M CA -0.144 55.202 55.300 0.076 0.000 0.949 114 M CB 1.701 34.335 32.600 0.057 0.000 1.615 114 M HN 0.171 nan 8.290 nan 0.000 0.430 115 E N 4.231 124.481 120.200 0.083 0.000 2.275 115 E HA 0.325 4.674 4.350 -0.001 0.000 0.270 115 E C -0.792 175.859 176.600 0.085 0.000 0.882 115 E CA -0.881 55.571 56.400 0.086 0.000 0.758 115 E CB 1.546 31.301 29.700 0.092 0.000 1.195 115 E HN 0.587 nan 8.360 nan 0.000 0.419 116 K N 1.044 121.491 120.400 0.078 0.000 3.016 116 K HA -0.267 4.052 4.320 -0.001 0.000 0.262 116 K C 0.640 177.277 176.600 0.061 0.000 1.043 116 K CA 1.099 57.429 56.287 0.072 0.000 0.761 116 K CB -1.848 30.703 32.500 0.085 0.000 1.230 116 K HN 1.157 nan 8.250 nan 0.000 0.485 117 G N -1.007 107.825 108.800 0.054 0.000 2.176 117 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.253 117 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.253 117 G C 0.038 174.964 174.900 0.042 0.000 0.979 117 G CA 0.951 46.077 45.100 0.044 0.000 0.641 117 G HN 1.188 nan 8.290 nan 0.000 0.530 118 S N -1.173 114.558 115.700 0.051 0.000 2.661 118 S HA 0.760 5.229 4.470 -0.001 0.000 0.285 118 S C -0.552 174.075 174.600 0.045 0.000 1.138 118 S CA -0.789 57.437 58.200 0.044 0.000 0.855 118 S CB 2.258 65.486 63.200 0.047 0.000 1.136 118 S HN 1.274 nan 8.310 nan 0.000 0.484 119 L N 2.020 123.260 121.223 0.028 0.000 2.485 119 L HA 0.429 4.768 4.340 -0.001 0.000 0.279 119 L C 0.828 177.713 176.870 0.024 0.000 1.124 119 L CA 0.412 55.265 54.840 0.022 0.000 0.888 119 L CB -0.078 41.981 42.059 -0.000 0.000 1.217 119 L HN 0.698 nan 8.230 nan 0.000 0.464 120 K N 3.190 123.621 120.400 0.052 0.000 2.361 120 K HA 0.219 4.539 4.320 -0.001 0.000 0.194 120 K C -0.328 176.306 176.600 0.056 0.000 1.032 120 K CA 0.252 56.579 56.287 0.067 0.000 1.048 120 K CB -0.135 32.431 32.500 0.110 0.000 0.842 120 K HN 0.571 nan 8.250 nan 0.000 0.526 121 C N 0.734 120.069 119.300 0.058 0.000 2.947 121 C HA 0.624 5.084 4.460 -0.001 0.000 0.401 121 C C -0.694 174.326 174.990 0.050 0.000 1.019 121 C CA -1.162 57.897 59.018 0.068 0.000 1.230 121 C CB 0.318 28.169 27.740 0.184 0.000 1.644 121 C HN 0.446 nan 8.230 nan 0.000 0.523 122 A N 4.219 127.047 122.820 0.013 0.000 2.425 122 A HA 0.430 4.749 4.320 -0.001 0.000 0.242 122 A C 0.222 177.772 177.584 -0.057 0.000 1.077 122 A CA 0.083 52.107 52.037 -0.021 0.000 0.781 122 A CB 0.220 19.210 19.000 -0.017 0.000 1.020 122 A HN 0.956 nan 8.150 nan 0.000 0.494 123 Q N 1.401 121.044 119.800 -0.263 0.000 2.452 123 Q HA 0.219 4.558 4.340 -0.001 0.000 0.230 123 Q C -0.363 175.332 176.000 -0.508 0.000 1.180 123 Q CA -0.167 55.185 55.803 -0.752 0.000 0.914 123 Q CB -0.125 28.089 28.738 -0.874 0.000 1.408 123 Q HN 0.820 nan 8.270 nan 0.000 0.520 124 Y N 2.049 122.243 120.300 -0.177 0.000 2.502 124 Y HA 0.212 4.761 4.550 -0.001 0.000 0.295 124 Y C -0.665 175.540 175.900 0.508 0.000 1.193 124 Y CA -1.133 57.074 58.100 0.177 0.000 1.295 124 Y CB -0.465 37.995 38.460 -0.001 0.000 1.059 124 Y HN 0.424 nan 8.280 nan 0.000 0.514 125 W N 0.600 121.848 121.300 -0.086 0.000 2.799 125 W HA 0.823 5.482 4.660 -0.002 0.000 0.349 125 W C -3.087 173.402 176.519 -0.049 0.000 1.100 125 W CA -3.112 54.216 57.345 -0.028 0.000 1.174 125 W CB 0.651 29.941 29.460 -0.283 0.000 1.427 125 W HN -0.324 nan 8.180 nan 0.000 0.547 126 P HA 0.183 nan 4.420 nan 0.000 0.278 126 P C -1.085 176.236 177.300 0.035 0.000 1.266 126 P CA -0.148 62.933 63.100 -0.031 0.000 0.807 126 P CB 1.630 33.324 31.700 -0.011 0.000 1.094 127 Q N -0.146 119.640 119.800 -0.023 0.000 2.576 127 Q HA 0.335 4.674 4.340 -0.001 0.000 0.249 127 Q C 1.187 177.198 176.000 0.017 0.000 1.041 127 Q CA -0.962 54.852 55.803 0.019 0.000 0.928 127 Q CB 0.890 29.609 28.738 -0.032 0.000 1.302 127 Q HN 0.313 nan 8.270 nan 0.000 0.504 128 K N -0.003 120.409 120.400 0.021 0.000 2.097 128 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 128 K C 1.393 177.988 176.600 -0.007 0.000 1.050 128 K CA 1.644 57.937 56.287 0.010 0.000 0.938 128 K CB -0.036 32.471 32.500 0.012 0.000 0.718 128 K HN 0.580 nan 8.250 nan 0.000 0.442 129 E N 1.404 121.595 120.200 -0.016 0.000 2.107 129 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 129 E C -0.032 176.547 176.600 -0.034 0.000 0.982 129 E CA 0.956 57.341 56.400 -0.025 0.000 0.809 129 E CB 0.231 29.914 29.700 -0.029 0.000 0.756 129 E HN 0.532 nan 8.360 nan 0.000 0.459 130 E N 0.161 120.336 120.200 -0.043 0.000 2.675 130 E HA 0.239 4.588 4.350 -0.001 0.000 0.236 130 E C -0.423 176.145 176.600 -0.053 0.000 1.059 130 E CA -0.239 56.128 56.400 -0.055 0.000 0.775 130 E CB 1.051 30.707 29.700 -0.073 0.000 1.356 130 E HN -0.107 nan 8.360 nan 0.000 0.403 131 K N 1.296 121.673 120.400 -0.039 0.000 2.555 131 K HA -0.053 4.267 4.320 -0.001 0.000 0.193 131 K C 0.169 176.743 176.600 -0.045 0.000 1.032 131 K CA 0.661 56.931 56.287 -0.028 0.000 1.004 131 K CB 0.280 32.770 32.500 -0.018 0.000 0.804 131 K HN 0.503 nan 8.250 nan 0.000 0.496 132 E N 0.803 120.961 120.200 -0.070 0.000 2.246 132 E HA 0.286 4.636 4.350 -0.001 0.000 0.266 132 E C -1.205 175.306 176.600 -0.148 0.000 0.880 132 E CA -0.468 55.874 56.400 -0.096 0.000 0.762 132 E CB 1.164 30.812 29.700 -0.086 0.000 1.180 132 E HN -0.064 nan 8.360 nan 0.000 0.416 133 M N 4.372 123.848 119.600 -0.205 0.000 2.465 133 M HA 0.496 4.975 4.480 -0.001 0.000 0.316 133 M C -0.835 175.170 176.300 -0.492 0.000 1.121 133 M CA -0.737 54.340 55.300 -0.372 0.000 0.934 133 M CB 2.047 34.377 32.600 -0.450 0.000 1.692 133 M HN 0.487 nan 8.290 nan 0.000 0.444 134 I N 2.224 122.466 120.570 -0.546 0.000 2.436 134 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 134 I C -1.224 174.544 176.117 -0.583 0.000 1.010 134 I CA -0.546 60.496 61.300 -0.430 0.000 1.098 134 I CB 1.519 39.385 38.000 -0.222 0.000 1.266 134 I HN 0.480 nan 8.210 nan 0.000 0.434 135 F N 3.390 123.320 119.950 -0.033 0.000 2.404 135 F HA 0.244 4.770 4.527 -0.001 0.000 0.345 135 F C 0.549 176.341 175.800 -0.013 0.000 1.110 135 F CA -0.905 57.094 58.000 -0.003 0.000 1.130 135 F CB 0.793 39.821 39.000 0.048 0.000 1.129 135 F HN 0.419 nan 8.300 nan 0.000 0.500 136 E N 2.137 122.416 120.200 0.132 0.000 2.406 136 E HA 0.038 4.388 4.350 -0.001 0.000 0.258 136 E C -0.319 176.332 176.600 0.086 0.000 1.043 136 E CA 0.028 56.470 56.400 0.070 0.000 0.929 136 E CB -0.332 29.396 29.700 0.046 0.000 0.969 136 E HN 0.506 nan 8.360 nan 0.000 0.462 137 D N 2.117 122.555 120.400 0.063 0.000 2.837 137 D HA -0.194 4.446 4.640 -0.001 0.000 0.230 137 D C 0.109 176.458 176.300 0.081 0.000 1.152 137 D CA 1.547 55.585 54.000 0.064 0.000 0.736 137 D CB -1.271 39.570 40.800 0.069 0.000 1.084 137 D HN 0.633 nan 8.370 nan 0.000 0.429 138 T N -1.230 113.376 114.554 0.086 0.000 3.041 138 T HA 0.017 4.366 4.350 -0.001 0.000 0.276 138 T C 0.447 175.161 174.700 0.022 0.000 0.948 138 T CA 0.340 62.487 62.100 0.078 0.000 0.885 138 T CB 0.220 69.160 68.868 0.120 0.000 1.175 138 T HN 0.189 nan 8.240 nan 0.000 0.529 139 N N 1.636 120.347 118.700 0.018 0.000 2.740 139 N HA -0.122 4.618 4.740 -0.001 0.000 0.248 139 N C -0.852 174.606 175.510 -0.085 0.000 1.062 139 N CA 0.652 53.679 53.050 -0.038 0.000 0.704 139 N CB -1.308 37.138 38.487 -0.067 0.000 0.968 139 N HN 0.504 nan 8.380 nan 0.000 0.547 140 L N -0.281 120.940 121.223 -0.003 0.000 2.354 140 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 140 L C 0.274 177.174 176.870 0.050 0.000 1.008 140 L CA -0.708 54.119 54.840 -0.021 0.000 0.819 140 L CB 2.345 44.431 42.059 0.044 0.000 1.339 140 L HN -0.049 nan 8.230 nan 0.000 0.420 141 K N 2.093 122.479 120.400 -0.023 0.000 2.378 141 K HA 0.698 5.017 4.320 -0.001 0.000 0.252 141 K C -1.908 174.651 176.600 -0.068 0.000 0.931 141 K CA -0.656 55.596 56.287 -0.058 0.000 0.794 141 K CB 2.249 34.701 32.500 -0.079 0.000 1.181 141 K HN 0.412 nan 8.250 nan 0.000 0.425 142 L N 2.572 123.736 121.223 -0.099 0.000 2.385 142 L HA 0.551 4.890 4.340 -0.001 0.000 0.273 142 L C -1.474 175.330 176.870 -0.110 0.000 0.990 142 L CA 0.147 54.896 54.840 -0.151 0.000 0.821 142 L CB 2.353 44.278 42.059 -0.223 0.000 1.279 142 L HN 0.683 nan 8.230 nan 0.000 0.412 143 T N 5.233 119.736 114.554 -0.086 0.000 2.848 143 T HA 0.455 4.804 4.350 -0.001 0.000 0.285 143 T C -0.995 173.690 174.700 -0.025 0.000 0.995 143 T CA -0.359 61.711 62.100 -0.050 0.000 0.970 143 T CB 1.476 70.320 68.868 -0.040 0.000 0.976 143 T HN 0.548 nan 8.240 nan 0.000 0.441 144 L N 4.941 126.163 121.223 -0.002 0.000 2.315 144 L HA 0.331 4.670 4.340 -0.001 0.000 0.283 144 L C 0.583 177.458 176.870 0.008 0.000 1.089 144 L CA 0.028 54.880 54.840 0.021 0.000 0.833 144 L CB -0.138 41.953 42.059 0.054 0.000 1.170 144 L HN 0.592 nan 8.230 nan 0.000 0.442 145 I N 2.328 122.900 120.570 0.004 0.000 2.628 145 I HA 0.141 4.310 4.170 -0.001 0.000 0.255 145 I C 0.861 176.980 176.117 0.003 0.000 1.119 145 I CA 0.978 62.279 61.300 0.001 0.000 1.448 145 I CB -0.886 37.114 38.000 -0.000 0.000 1.133 145 I HN 0.781 nan 8.210 nan 0.000 0.438 146 S N 0.145 115.846 115.700 0.003 0.000 2.565 146 S HA 0.609 5.078 4.470 -0.001 0.000 0.269 146 S C -0.903 173.699 174.600 0.003 0.000 1.153 146 S CA -0.745 57.457 58.200 0.002 0.000 0.835 146 S CB 3.102 66.301 63.200 -0.002 0.000 1.122 146 S HN 0.217 nan 8.310 nan 0.000 0.462 147 E N 0.447 120.650 120.200 0.005 0.000 2.287 147 E HA 0.412 4.762 4.350 -0.001 0.000 0.274 147 E C -2.374 174.224 176.600 -0.003 0.000 0.896 147 E CA -0.348 56.056 56.400 0.007 0.000 0.788 147 E CB 1.681 31.398 29.700 0.029 0.000 1.244 147 E HN 0.609 nan 8.360 nan 0.000 0.408 148 D N 5.196 125.590 120.400 -0.011 0.000 2.462 148 D HA 0.324 4.963 4.640 -0.001 0.000 0.245 148 D C -0.901 175.362 176.300 -0.062 0.000 1.122 148 D CA -0.410 53.572 54.000 -0.029 0.000 0.864 148 D CB 0.781 41.572 40.800 -0.015 0.000 1.098 148 D HN 0.446 nan 8.370 nan 0.000 0.541 149 I N 3.848 124.369 120.570 -0.081 0.000 2.325 149 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 149 I C 0.840 176.836 176.117 -0.201 0.000 1.019 149 I CA -0.363 60.861 61.300 -0.126 0.000 1.302 149 I CB 0.875 38.822 38.000 -0.089 0.000 1.401 149 I HN 0.100 nan 8.210 nan 0.000 0.485 150 K N 2.975 123.180 120.400 -0.325 0.000 2.316 150 K HA 0.351 4.670 4.320 -0.001 0.000 0.234 150 K C 0.898 177.228 176.600 -0.450 0.000 1.054 150 K CA -0.668 55.368 56.287 -0.419 0.000 0.879 150 K CB 1.629 33.734 32.500 -0.659 0.000 1.252 150 K HN 0.430 nan 8.250 nan 0.000 0.471 151 S N -0.150 115.231 115.700 -0.532 0.000 2.359 151 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 151 S C 1.325 175.427 174.600 -0.829 0.000 1.035 151 S CA 1.668 59.429 58.200 -0.732 0.000 1.018 151 S CB -0.136 62.459 63.200 -1.008 0.000 0.876 151 S HN 0.559 nan 8.310 nan 0.000 0.448 152 Y N -0.304 119.837 120.300 -0.265 0.000 2.444 152 Y HA 0.335 4.885 4.550 -0.001 0.000 0.249 152 Y C 0.228 175.831 175.900 -0.495 0.000 1.134 152 Y CA -0.791 57.097 58.100 -0.353 0.000 1.261 152 Y CB 0.455 38.773 38.460 -0.238 0.000 1.143 152 Y HN 0.482 nan 8.280 nan 0.000 0.523 153 Y N -3.298 116.827 120.300 -0.292 0.000 2.689 153 Y HA 0.744 5.293 4.550 -0.001 0.000 0.333 153 Y C -1.111 174.736 175.900 -0.088 0.000 1.208 153 Y CA -1.856 56.098 58.100 -0.243 0.000 1.055 153 Y CB 1.076 39.510 38.460 -0.044 0.000 1.304 153 Y HN -0.335 nan 8.280 nan 0.000 0.455 154 T N 1.705 116.330 114.554 0.118 0.000 2.893 154 T HA 0.666 5.015 4.350 -0.001 0.000 0.293 154 T C -1.506 173.323 174.700 0.215 0.000 1.027 154 T CA -0.708 61.423 62.100 0.052 0.000 0.988 154 T CB 1.882 70.742 68.868 -0.013 0.000 1.043 154 T HN 0.622 nan 8.240 nan 0.000 0.461 155 V N 3.576 123.564 119.914 0.124 0.000 2.540 155 V HA 0.613 4.732 4.120 -0.001 0.000 0.302 155 V C -0.236 175.829 176.094 -0.048 0.000 1.035 155 V CA -0.890 61.428 62.300 0.030 0.000 0.873 155 V CB 1.807 33.679 31.823 0.082 0.000 0.992 155 V HN 0.723 nan 8.190 nan 0.000 0.428 156 R N 3.155 123.591 120.500 -0.107 0.000 2.750 156 R HA 0.642 4.981 4.340 -0.001 0.000 0.281 156 R C -1.137 175.109 176.300 -0.090 0.000 0.972 156 R CA -0.834 55.228 56.100 -0.063 0.000 0.912 156 R CB 2.466 32.742 30.300 -0.040 0.000 1.187 156 R HN 0.668 nan 8.270 nan 0.000 0.464 157 Q N 2.506 122.277 119.800 -0.048 0.000 2.307 157 Q HA 0.478 4.817 4.340 -0.001 0.000 0.262 157 Q C -0.849 175.146 176.000 -0.009 0.000 0.961 157 Q CA -0.484 55.298 55.803 -0.036 0.000 0.882 157 Q CB 1.977 30.701 28.738 -0.022 0.000 1.264 157 Q HN 0.310 nan 8.270 nan 0.000 0.446 158 L N 1.161 122.387 121.223 0.004 0.000 2.323 158 L HA 0.564 4.903 4.340 -0.001 0.000 0.265 158 L C -0.438 176.429 176.870 -0.006 0.000 1.012 158 L CA -0.804 54.035 54.840 -0.001 0.000 0.820 158 L CB 2.204 44.267 42.059 0.007 0.000 1.334 158 L HN 0.584 nan 8.230 nan 0.000 0.427 159 E N 1.872 122.057 120.200 -0.024 0.000 2.191 159 E HA 0.435 4.784 4.350 -0.001 0.000 0.263 159 E C -1.755 174.831 176.600 -0.024 0.000 0.881 159 E CA -0.801 55.597 56.400 -0.004 0.000 0.757 159 E CB 1.979 31.681 29.700 0.003 0.000 1.147 159 E HN 0.353 nan 8.360 nan 0.000 0.414 160 L N 4.297 125.539 121.223 0.030 0.000 2.287 160 L HA 0.439 4.778 4.340 -0.001 0.000 0.287 160 L C -0.856 176.127 176.870 0.187 0.000 1.022 160 L CA -0.110 54.766 54.840 0.061 0.000 0.814 160 L CB 1.427 43.580 42.059 0.157 0.000 1.217 160 L HN 0.632 nan 8.230 nan 0.000 0.420 161 E N 3.718 123.946 120.200 0.048 0.000 2.222 161 E HA 0.239 4.588 4.350 -0.001 0.000 0.267 161 E C -1.111 175.333 176.600 -0.259 0.000 0.884 161 E CA -0.782 55.611 56.400 -0.010 0.000 0.764 161 E CB 1.256 30.946 29.700 -0.018 0.000 1.169 161 E HN 0.608 nan 8.360 nan 0.000 0.413 162 N N 5.487 123.899 118.700 -0.480 0.000 2.415 162 N HA 0.074 4.813 4.740 -0.001 0.000 0.246 162 N C 0.940 176.284 175.510 -0.277 0.000 1.078 162 N CA 0.060 52.718 53.050 -0.653 0.000 0.942 162 N CB 0.693 38.642 38.487 -0.897 0.000 1.140 162 N HN 0.668 nan 8.380 nan 0.000 0.501 163 L N 2.327 123.427 121.223 -0.206 0.000 2.127 163 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 163 L C 1.947 178.763 176.870 -0.090 0.000 1.089 163 L CA 1.169 55.940 54.840 -0.115 0.000 0.757 163 L CB -0.514 41.490 42.059 -0.091 0.000 0.899 163 L HN 0.502 nan 8.230 nan 0.000 0.434 164 T N -1.255 113.236 114.554 -0.106 0.000 2.674 164 T HA -0.170 4.179 4.350 -0.001 0.000 0.265 164 T C 1.869 176.544 174.700 -0.041 0.000 1.039 164 T CA 2.088 64.149 62.100 -0.065 0.000 1.150 164 T CB -0.307 68.522 68.868 -0.065 0.000 0.864 164 T HN 0.557 nan 8.240 nan 0.000 0.427 165 T N -1.052 113.476 114.554 -0.044 0.000 3.037 165 T HA 0.138 4.487 4.350 -0.001 0.000 0.251 165 T C 0.972 175.683 174.700 0.019 0.000 1.079 165 T CA 0.327 62.430 62.100 0.006 0.000 1.067 165 T CB -0.139 68.760 68.868 0.053 0.000 0.948 165 T HN 0.488 nan 8.240 nan 0.000 0.496 166 Q N 0.094 119.890 119.800 -0.006 0.000 2.424 166 Q HA -0.181 4.158 4.340 -0.001 0.000 0.234 166 Q C -0.074 175.962 176.000 0.061 0.000 0.748 166 Q CA 0.993 56.803 55.803 0.012 0.000 1.286 166 Q CB -1.791 26.955 28.738 0.013 0.000 1.494 166 Q HN 0.860 nan 8.270 nan 0.000 0.683 167 E N 1.709 121.980 120.200 0.118 0.000 2.360 167 E HA 0.228 4.577 4.350 -0.001 0.000 0.269 167 E C -0.043 176.736 176.600 0.298 0.000 1.022 167 E CA 0.694 57.231 56.400 0.229 0.000 0.887 167 E CB 0.737 30.666 29.700 0.382 0.000 0.990 167 E HN 0.212 nan 8.360 nan 0.000 0.426 168 T N 2.313 117.003 114.554 0.226 0.000 2.887 168 T HA 0.656 5.005 4.350 -0.001 0.000 0.288 168 T C -0.280 174.525 174.700 0.175 0.000 1.021 168 T CA -1.010 61.217 62.100 0.211 0.000 1.000 168 T CB 1.520 70.452 68.868 0.107 0.000 1.034 168 T HN 0.479 nan 8.240 nan 0.000 0.467 169 R N 0.739 121.341 120.500 0.171 0.000 2.725 169 R HA 0.458 4.797 4.340 -0.001 0.000 0.277 169 R C -0.942 175.390 176.300 0.053 0.000 0.987 169 R CA -0.903 55.234 56.100 0.061 0.000 0.901 169 R CB 2.452 32.726 30.300 -0.043 0.000 1.207 169 R HN 0.836 nan 8.270 nan 0.000 0.463 170 E N 3.072 123.282 120.200 0.017 0.000 2.259 170 E HA 0.232 4.582 4.350 -0.001 0.000 0.281 170 E C -0.710 175.899 176.600 0.015 0.000 1.027 170 E CA -0.456 55.952 56.400 0.014 0.000 0.838 170 E CB 0.780 30.481 29.700 0.002 0.000 1.066 170 E HN 0.261 nan 8.360 nan 0.000 0.401 171 I N 5.649 126.247 120.570 0.047 0.000 2.465 171 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 171 I C -0.293 175.867 176.117 0.072 0.000 1.014 171 I CA -0.783 60.578 61.300 0.100 0.000 1.093 171 I CB 1.379 39.518 38.000 0.232 0.000 1.267 171 I HN 0.590 nan 8.210 nan 0.000 0.431 172 L N 5.629 126.879 121.223 0.044 0.000 2.282 172 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 172 L C 0.067 176.847 176.870 -0.151 0.000 1.033 172 L CA -0.466 54.295 54.840 -0.132 0.000 0.807 172 L CB 1.117 43.082 42.059 -0.158 0.000 1.209 172 L HN 0.513 nan 8.230 nan 0.000 0.423 173 H N 4.075 122.920 119.070 -0.375 0.000 2.504 173 H HA 0.370 4.926 4.556 -0.001 0.000 0.322 173 H C -1.569 173.503 175.328 -0.426 0.000 1.055 173 H CA -0.587 55.328 56.048 -0.222 0.000 1.231 173 H CB 1.155 30.855 29.762 -0.102 0.000 1.417 173 H HN 0.366 nan 8.280 nan 0.000 0.472 174 F N 4.513 124.344 119.950 -0.199 0.000 2.382 174 F HA 0.182 4.708 4.527 -0.001 0.000 0.361 174 F C 0.290 176.124 175.800 0.056 0.000 1.109 174 F CA -0.596 57.389 58.000 -0.026 0.000 1.031 174 F CB 0.755 39.633 39.000 -0.203 0.000 1.234 174 F HN 0.550 nan 8.300 nan 0.000 0.445 175 H N 3.703 122.842 119.070 0.114 0.000 2.581 175 H HA 0.221 4.776 4.556 -0.001 0.000 0.308 175 H C -1.331 174.051 175.328 0.090 0.000 1.040 175 H CA -0.885 55.150 56.048 -0.021 0.000 1.231 175 H CB 0.749 30.409 29.762 -0.170 0.000 1.396 175 H HN 0.649 nan 8.280 nan 0.000 0.467 176 Y N 5.020 125.277 120.300 -0.071 0.000 2.404 176 Y HA 0.026 4.575 4.550 -0.001 0.000 0.344 176 Y C 1.047 176.850 175.900 -0.161 0.000 0.995 176 Y CA 0.043 57.912 58.100 -0.385 0.000 1.201 176 Y CB 0.975 38.968 38.460 -0.780 0.000 1.151 176 Y HN 0.712 nan 8.280 nan 0.000 0.517 177 T N -0.462 113.835 114.554 -0.428 0.000 3.086 177 T HA 0.031 4.380 4.350 -0.001 0.000 0.250 177 T C 0.759 175.398 174.700 -0.102 0.000 1.074 177 T CA 0.503 62.400 62.100 -0.339 0.000 0.988 177 T CB -0.050 68.553 68.868 -0.441 0.000 0.988 177 T HN 0.580 nan 8.240 nan 0.000 0.530 178 T N 1.177 115.711 114.554 -0.033 0.000 3.584 178 T HA 0.307 4.656 4.350 -0.001 0.000 0.259 178 T C -1.698 173.223 174.700 0.367 0.000 1.009 178 T CA -0.687 61.491 62.100 0.130 0.000 1.103 178 T CB -0.416 68.500 68.868 0.079 0.000 1.099 178 T HN 0.473 nan 8.240 nan 0.000 0.539 179 W N 5.427 126.838 121.300 0.185 0.000 2.443 179 W HA 0.450 5.109 4.660 -0.001 0.000 0.303 179 W C -2.833 173.683 176.519 -0.006 0.000 0.991 179 W CA -3.320 54.059 57.345 0.056 0.000 1.522 179 W CB 1.193 30.636 29.460 -0.029 0.000 1.315 179 W HN 0.220 nan 8.180 nan 0.000 0.419 180 P HA -0.023 nan 4.420 nan 0.000 0.269 180 P C 0.169 177.525 177.300 0.092 0.000 1.209 180 P CA 0.404 63.606 63.100 0.170 0.000 0.776 180 P CB 1.063 32.846 31.700 0.139 0.000 0.876 181 D N 2.205 122.617 120.400 0.020 0.000 2.493 181 D HA -0.105 4.535 4.640 -0.001 0.000 0.240 181 D C 0.197 176.519 176.300 0.036 0.000 1.142 181 D CA -0.227 53.708 54.000 -0.109 0.000 0.872 181 D CB -0.159 40.616 40.800 -0.043 0.000 1.173 181 D HN 0.338 nan 8.370 nan 0.000 0.467 182 F N -0.117 119.799 119.950 -0.057 0.000 3.034 182 F HA -0.178 4.348 4.527 -0.002 0.000 0.286 182 F C 1.199 177.001 175.800 0.004 0.000 0.804 182 F CA 1.123 59.103 58.000 -0.034 0.000 1.161 182 F CB -1.525 37.457 39.000 -0.029 0.000 1.317 182 F HN 0.682 nan 8.300 nan 0.000 0.453 183 G N -0.812 108.079 108.800 0.152 0.000 3.209 183 G HA2 0.782 4.742 3.960 -0.001 0.000 0.236 183 G HA3 0.782 4.742 3.960 -0.001 0.000 0.236 183 G C -0.589 174.434 174.900 0.204 0.000 1.329 183 G CA -0.084 45.107 45.100 0.151 0.000 1.015 183 G HN 0.651 nan 8.290 nan 0.000 0.571 184 V N -3.045 116.839 119.914 -0.050 0.000 3.046 184 V HA 0.774 4.893 4.120 -0.001 0.000 0.316 184 V C -2.751 172.739 176.094 -1.005 0.000 1.104 184 V CA -2.489 59.476 62.300 -0.559 0.000 1.006 184 V CB 1.637 33.088 31.823 -0.621 0.000 1.058 184 V HN 0.521 nan 8.190 nan 0.000 0.440 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C 0.640 177.565 177.300 -0.626 0.000 1.244 185 P CA 0.114 62.401 63.100 -1.356 0.000 0.793 185 P CB 0.533 31.263 31.700 -1.615 0.000 0.984 186 E N 0.852 120.883 120.200 -0.282 0.000 2.130 186 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 186 E C -0.073 176.400 176.600 -0.212 0.000 0.998 186 E CA 1.774 58.022 56.400 -0.253 0.000 0.806 186 E CB -0.174 29.238 29.700 -0.480 0.000 0.738 186 E HN 0.413 nan 8.360 nan 0.000 0.459 187 S N -3.648 111.968 115.700 -0.139 0.000 2.611 187 S HA 0.328 4.798 4.470 -0.001 0.000 0.270 187 S C -2.555 172.154 174.600 0.182 0.000 1.131 187 S CA -0.832 57.378 58.200 0.017 0.000 0.826 187 S CB 1.273 64.447 63.200 -0.043 0.000 1.095 187 S HN -0.138 nan 8.310 nan 0.000 0.461 188 P HA 0.021 nan 4.420 nan 0.000 0.216 188 P C 1.661 179.013 177.300 0.086 0.000 1.150 188 P CA 2.204 65.299 63.100 -0.007 0.000 0.837 188 P CB -0.176 31.378 31.700 -0.245 0.000 0.786 189 A N 0.122 122.978 122.820 0.061 0.000 1.877 189 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 189 A C 2.402 180.049 177.584 0.104 0.000 1.186 189 A CA 2.486 54.565 52.037 0.071 0.000 0.620 189 A CB -1.650 17.394 19.000 0.074 0.000 0.822 189 A HN 0.338 nan 8.150 nan 0.000 0.443 190 S N -1.198 114.569 115.700 0.111 0.000 2.383 190 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 190 S C 1.850 176.614 174.600 0.274 0.000 1.026 190 S CA 1.317 59.635 58.200 0.196 0.000 0.981 190 S CB -0.756 62.453 63.200 0.015 0.000 0.818 190 S HN 0.566 nan 8.310 nan 0.000 0.472 191 F N 2.532 122.521 119.950 0.065 0.000 2.102 191 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 191 F C 1.936 177.721 175.800 -0.025 0.000 1.105 191 F CA 1.367 59.346 58.000 -0.035 0.000 1.239 191 F CB -0.412 38.559 39.000 -0.047 0.000 0.991 191 F HN 0.144 nan 8.300 nan 0.000 0.474 192 L N 0.244 121.418 121.223 -0.082 0.000 2.046 192 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 192 L C 2.281 178.911 176.870 -0.399 0.000 1.077 192 L CA 1.688 56.278 54.840 -0.417 0.000 0.747 192 L CB -0.959 40.949 42.059 -0.251 0.000 0.896 192 L HN 0.253 nan 8.230 nan 0.000 0.432 193 N N 0.221 118.870 118.700 -0.084 0.000 2.104 193 N HA -0.273 4.466 4.740 -0.001 0.000 0.190 193 N C 1.735 177.191 175.510 -0.090 0.000 1.024 193 N CA 1.419 54.488 53.050 0.032 0.000 0.853 193 N CB -0.214 38.375 38.487 0.170 0.000 1.008 193 N HN 0.229 nan 8.380 nan 0.000 0.424 194 F N 0.513 120.250 119.950 -0.356 0.000 2.075 194 F HA -0.076 4.450 4.527 -0.001 0.000 0.297 194 F C 2.051 177.564 175.800 -0.478 0.000 1.113 194 F CA 1.033 58.703 58.000 -0.551 0.000 1.218 194 F CB -0.857 37.922 39.000 -0.369 0.000 0.984 194 F HN 0.148 nan 8.300 nan 0.000 0.472 195 L N 0.027 120.910 121.223 -0.566 0.000 2.013 195 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 195 L C 2.229 178.783 176.870 -0.527 0.000 1.073 195 L CA 1.990 56.440 54.840 -0.652 0.000 0.753 195 L CB -1.282 40.223 42.059 -0.923 0.000 0.890 195 L HN 0.248 nan 8.230 nan 0.000 0.432 196 F N -0.658 119.091 119.950 -0.335 0.000 2.216 196 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 196 F C 2.455 178.094 175.800 -0.267 0.000 1.085 196 F CA 0.876 58.720 58.000 -0.261 0.000 1.326 196 F CB -0.221 38.646 39.000 -0.221 0.000 1.027 196 F HN 0.086 nan 8.300 nan 0.000 0.497 197 K N 0.774 121.073 120.400 -0.168 0.000 2.057 197 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 197 K C 1.836 178.184 176.600 -0.419 0.000 1.050 197 K CA 1.083 57.257 56.287 -0.188 0.000 0.935 197 K CB -0.645 31.752 32.500 -0.173 0.000 0.715 197 K HN 0.033 nan 8.250 nan 0.000 0.439 198 V N 0.893 120.308 119.914 -0.832 0.000 2.295 198 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 198 V C 2.350 178.165 176.094 -0.465 0.000 1.049 198 V CA 2.061 63.688 62.300 -1.122 0.000 1.024 198 V CB -0.442 30.808 31.823 -0.955 0.000 0.648 198 V HN 0.309 nan 8.190 nan 0.000 0.447 199 R N -0.081 120.261 120.500 -0.263 0.000 2.083 199 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 199 R C 2.308 178.579 176.300 -0.048 0.000 1.137 199 R CA 1.940 57.983 56.100 -0.094 0.000 0.951 199 R CB -0.380 29.928 30.300 0.014 0.000 0.851 199 R HN 0.615 nan 8.270 nan 0.000 0.434 200 E N 0.233 120.411 120.200 -0.037 0.000 2.265 200 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 200 E C 1.921 178.534 176.600 0.023 0.000 0.996 200 E CA 1.410 57.809 56.400 -0.003 0.000 0.832 200 E CB 0.006 29.710 29.700 0.006 0.000 0.756 200 E HN 0.355 nan 8.360 nan 0.000 0.491 201 S N -0.821 114.894 115.700 0.025 0.000 2.481 201 S HA 0.033 4.502 4.470 -0.001 0.000 0.231 201 S C 1.763 176.414 174.600 0.085 0.000 0.996 201 S CA 0.647 58.908 58.200 0.101 0.000 0.942 201 S CB 0.202 63.553 63.200 0.252 0.000 0.768 201 S HN 0.384 nan 8.310 nan 0.000 0.520 202 G N 0.397 109.232 108.800 0.058 0.000 2.175 202 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 202 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 202 G C 0.923 175.906 174.900 0.138 0.000 0.982 202 G CA 0.419 45.580 45.100 0.102 0.000 0.641 202 G HN 0.624 nan 8.290 nan 0.000 0.527 203 S N -0.201 115.536 115.700 0.062 0.000 2.500 203 S HA 0.107 4.576 4.470 -0.001 0.000 0.239 203 S C 1.899 176.526 174.600 0.044 0.000 0.989 203 S CA 1.177 59.403 58.200 0.042 0.000 0.951 203 S CB -0.077 63.169 63.200 0.076 0.000 0.759 203 S HN 0.526 nan 8.310 nan 0.000 0.523 204 L N 0.564 121.800 121.223 0.023 0.000 2.640 204 L HA 0.252 4.591 4.340 -0.001 0.000 0.230 204 L C 0.944 177.797 176.870 -0.028 0.000 1.123 204 L CA -0.187 54.645 54.840 -0.014 0.000 0.900 204 L CB 0.171 42.214 42.059 -0.027 0.000 1.146 204 L HN 0.111 nan 8.230 nan 0.000 0.484 205 S N 1.051 116.766 115.700 0.026 0.000 2.580 205 S HA 0.199 4.668 4.470 -0.001 0.000 0.274 205 S C -1.163 173.413 174.600 -0.040 0.000 1.329 205 S CA -1.230 56.964 58.200 -0.009 0.000 1.036 205 S CB 0.868 64.069 63.200 0.002 0.000 0.919 205 S HN 0.020 nan 8.310 nan 0.000 0.515 206 P HA -0.077 nan 4.420 nan 0.000 0.228 206 P C 0.314 177.548 177.300 -0.110 0.000 1.151 206 P CA 0.927 63.976 63.100 -0.085 0.000 0.770 206 P CB -0.002 31.649 31.700 -0.081 0.000 0.786 207 E N -1.510 118.585 120.200 -0.174 0.000 2.482 207 E HA -0.054 4.295 4.350 -0.001 0.000 0.196 207 E C 0.526 176.871 176.600 -0.424 0.000 1.047 207 E CA 0.465 56.687 56.400 -0.297 0.000 0.869 207 E CB -0.139 29.331 29.700 -0.384 0.000 0.836 207 E HN 0.506 nan 8.360 nan 0.000 0.520 208 H N -1.112 117.927 119.070 -0.051 0.000 2.834 208 H HA 0.367 4.922 4.556 -0.001 0.000 0.369 208 H C 0.450 175.739 175.328 -0.065 0.000 1.174 208 H CA -0.701 55.314 56.048 -0.055 0.000 1.165 208 H CB 1.219 30.958 29.762 -0.039 0.000 1.820 208 H HN 0.075 nan 8.280 nan 0.000 0.558 209 G N 0.780 109.624 108.800 0.073 0.000 2.684 209 G HA2 0.201 4.161 3.960 -0.001 0.000 0.255 209 G HA3 0.201 4.161 3.960 -0.001 0.000 0.255 209 G C -2.398 172.497 174.900 -0.008 0.000 1.219 209 G CA -0.896 44.202 45.100 -0.004 0.000 0.901 209 G HN 0.296 nan 8.290 nan 0.000 0.548 210 P HA 0.096 nan 4.420 nan 0.000 0.265 210 P C 0.311 177.601 177.300 -0.015 0.000 1.193 210 P CA -0.371 62.698 63.100 -0.051 0.000 0.765 210 P CB 0.870 32.535 31.700 -0.057 0.000 0.823 211 V N 5.007 124.931 119.914 0.016 0.000 2.843 211 V HA 0.025 4.144 4.120 -0.001 0.000 0.305 211 V C -0.154 175.984 176.094 0.073 0.000 1.065 211 V CA 0.047 62.387 62.300 0.066 0.000 1.116 211 V CB 0.749 32.649 31.823 0.129 0.000 0.968 211 V HN 0.168 nan 8.190 nan 0.000 0.487 212 V N 7.320 127.261 119.914 0.045 0.000 2.383 212 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 212 V C -0.059 176.085 176.094 0.084 0.000 1.036 212 V CA -0.256 62.056 62.300 0.020 0.000 0.889 212 V CB 1.473 33.227 31.823 -0.114 0.000 0.985 212 V HN 0.698 nan 8.190 nan 0.000 0.459 213 V N 5.683 125.645 119.914 0.079 0.000 2.555 213 V HA 0.702 4.821 4.120 -0.001 0.000 0.302 213 V C -0.507 175.626 176.094 0.065 0.000 1.038 213 V CA -0.578 61.725 62.300 0.006 0.000 0.887 213 V CB 1.754 33.566 31.823 -0.019 0.000 0.991 213 V HN 1.177 nan 8.190 nan 0.000 0.434 214 H N 1.872 120.898 119.070 -0.073 0.000 3.042 214 H HA 0.809 5.364 4.556 -0.001 0.000 0.346 214 H C -0.404 174.855 175.328 -0.116 0.000 1.294 214 H CA -0.305 55.699 56.048 -0.073 0.000 1.141 214 H CB 1.278 31.020 29.762 -0.033 0.000 1.872 214 H HN 0.778 nan 8.280 nan 0.000 0.541 215 C N 0.018 119.299 119.300 -0.033 0.000 4.405 215 C HA 0.654 5.113 4.460 -0.001 0.000 0.246 215 C C 1.837 176.880 174.990 0.088 0.000 4.244 215 C CA 0.281 59.226 59.018 -0.121 0.000 1.736 215 C CB 0.908 28.469 27.740 -0.299 0.000 5.064 215 C HN 0.833 nan 8.230 nan 0.000 0.503 216 S N 0.277 115.984 115.700 0.012 0.000 2.398 216 S HA 0.227 4.696 4.470 -0.001 0.000 0.220 216 S C 1.841 176.566 174.600 0.210 0.000 1.046 216 S CA 1.349 59.622 58.200 0.121 0.000 0.953 216 S CB -0.654 62.626 63.200 0.133 0.000 0.856 216 S HN 1.069 nan 8.310 nan 0.000 0.506 217 A N -0.319 122.588 122.820 0.146 0.000 2.147 217 A HA 0.516 4.835 4.320 -0.001 0.000 0.211 217 A C 1.573 179.193 177.584 0.060 0.000 1.160 217 A CA 0.916 53.063 52.037 0.184 0.000 0.781 217 A CB -0.787 18.179 19.000 -0.057 0.000 0.842 217 A HN 1.415 nan 8.150 nan 0.000 0.475 218 G N -0.311 108.485 108.800 -0.007 0.000 2.149 218 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.235 218 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.235 218 G C 0.615 175.483 174.900 -0.053 0.000 1.018 218 G CA 0.827 45.915 45.100 -0.020 0.000 0.728 218 G HN 1.341 nan 8.290 nan 0.000 0.508 219 I N -5.033 115.479 120.570 -0.097 0.000 4.547 219 I HA 0.448 4.617 4.170 -0.001 0.000 0.303 219 I C 1.959 178.012 176.117 -0.107 0.000 1.188 219 I CA 0.862 62.116 61.300 -0.077 0.000 1.320 219 I CB -0.421 37.551 38.000 -0.047 0.000 1.495 219 I HN 0.054 nan 8.210 nan 0.000 0.462 220 G N 1.782 110.461 108.800 -0.202 0.000 2.496 220 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.214 220 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.214 220 G C 1.680 176.411 174.900 -0.281 0.000 1.234 220 G CA 0.701 45.663 45.100 -0.229 0.000 0.807 220 G HN 0.226 nan 8.290 nan 0.000 0.543 221 R N 0.301 120.492 120.500 -0.516 0.000 2.075 221 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 221 R C 3.049 179.046 176.300 -0.504 0.000 1.126 221 R CA 1.387 56.954 56.100 -0.887 0.000 0.963 221 R CB -0.390 29.033 30.300 -1.461 0.000 0.858 221 R HN 0.287 nan 8.270 nan 0.000 0.435 222 S N 0.018 115.522 115.700 -0.326 0.000 2.382 222 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 222 S C 1.993 176.586 174.600 -0.012 0.000 1.027 222 S CA 1.343 59.464 58.200 -0.132 0.000 0.991 222 S CB -0.418 62.715 63.200 -0.110 0.000 0.823 222 S HN 0.629 nan 8.310 nan 0.000 0.469 223 G N 1.283 110.057 108.800 -0.043 0.000 2.418 223 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 223 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 223 G C 1.468 176.394 174.900 0.044 0.000 1.158 223 G CA 1.473 46.576 45.100 0.004 0.000 0.771 223 G HN 0.492 nan 8.290 nan 0.000 0.545 224 T N 0.823 115.423 114.554 0.076 0.000 2.746 224 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 224 T C 1.930 176.766 174.700 0.227 0.000 1.039 224 T CA 1.175 63.369 62.100 0.156 0.000 1.142 224 T CB -0.316 68.725 68.868 0.288 0.000 0.866 224 T HN 0.242 nan 8.240 nan 0.000 0.444 225 F N 1.507 121.597 119.950 0.234 0.000 2.069 225 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 225 F C 2.448 178.310 175.800 0.104 0.000 1.113 225 F CA 0.989 59.199 58.000 0.349 0.000 1.214 225 F CB -0.758 38.401 39.000 0.264 0.000 0.978 225 F HN 0.160 nan 8.300 nan 0.000 0.474 226 C N 0.053 119.336 119.300 -0.027 0.000 2.440 226 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 226 C C 2.649 177.465 174.990 -0.290 0.000 1.295 226 C CA 0.735 59.493 59.018 -0.433 0.000 1.738 226 C CB -1.448 25.919 27.740 -0.622 0.000 1.987 226 C HN 0.652 nan 8.230 nan 0.000 0.492 227 L N 2.003 123.155 121.223 -0.118 0.000 2.046 227 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 227 L C 2.576 179.404 176.870 -0.070 0.000 1.077 227 L CA 2.384 57.192 54.840 -0.052 0.000 0.747 227 L CB -0.933 41.128 42.059 0.002 0.000 0.896 227 L HN 0.260 nan 8.230 nan 0.000 0.432 228 A N -0.763 122.004 122.820 -0.088 0.000 1.877 228 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 228 A C 2.099 179.615 177.584 -0.112 0.000 1.186 228 A CA 1.891 53.870 52.037 -0.096 0.000 0.620 228 A CB -1.083 17.882 19.000 -0.057 0.000 0.822 228 A HN 0.588 nan 8.150 nan 0.000 0.443 229 D N -1.145 119.139 120.400 -0.194 0.000 2.097 229 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 229 D C 1.936 178.223 176.300 -0.021 0.000 0.989 229 D CA 2.046 55.947 54.000 -0.164 0.000 0.827 229 D CB -0.216 40.441 40.800 -0.239 0.000 0.966 229 D HN 0.335 nan 8.370 nan 0.000 0.456 230 T N -0.991 113.581 114.554 0.031 0.000 2.746 230 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 230 T C 2.174 176.882 174.700 0.013 0.000 1.039 230 T CA 1.276 63.423 62.100 0.078 0.000 1.142 230 T CB -0.613 68.326 68.868 0.118 0.000 0.866 230 T HN 0.305 nan 8.240 nan 0.000 0.444 231 C N 0.866 120.152 119.300 -0.023 0.000 2.425 231 C HA 0.084 4.543 4.460 -0.001 0.000 0.277 231 C C 2.676 177.633 174.990 -0.054 0.000 1.280 231 C CA 0.326 59.314 59.018 -0.050 0.000 1.744 231 C CB -1.352 26.335 27.740 -0.089 0.000 1.989 231 C HN 0.515 nan 8.230 nan 0.000 0.491 232 L N -0.338 120.858 121.223 -0.044 0.000 2.093 232 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 232 L C 2.494 179.358 176.870 -0.009 0.000 1.085 232 L CA 0.805 55.632 54.840 -0.021 0.000 0.755 232 L CB -0.524 41.536 42.059 0.002 0.000 0.904 232 L HN 0.253 nan 8.230 nan 0.000 0.435 233 L N -0.394 120.825 121.223 -0.006 0.000 2.017 233 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 233 L C 2.342 179.201 176.870 -0.019 0.000 1.073 233 L CA 1.771 56.608 54.840 -0.005 0.000 0.745 233 L CB -0.689 41.371 42.059 0.002 0.000 0.894 233 L HN 0.156 nan 8.230 nan 0.000 0.432 234 L N -1.846 119.363 121.223 -0.023 0.000 2.083 234 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 234 L C 2.509 179.344 176.870 -0.058 0.000 1.083 234 L CA 1.079 55.899 54.840 -0.034 0.000 0.752 234 L CB -0.408 41.633 42.059 -0.029 0.000 0.899 234 L HN 0.297 nan 8.230 nan 0.000 0.433 235 M N -0.816 118.743 119.600 -0.070 0.000 2.175 235 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 235 M C 1.708 177.950 176.300 -0.097 0.000 1.063 235 M CA 1.581 56.818 55.300 -0.105 0.000 1.119 235 M CB -0.583 31.954 32.600 -0.105 0.000 1.377 235 M HN 0.163 nan 8.290 nan 0.000 0.415 236 D N 0.455 120.821 120.400 -0.056 0.000 2.277 236 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 236 D C 1.912 178.186 176.300 -0.044 0.000 0.962 236 D CA 1.013 54.987 54.000 -0.042 0.000 0.865 236 D CB 0.200 40.992 40.800 -0.015 0.000 0.939 236 D HN 0.234 nan 8.370 nan 0.000 0.510 237 K N -0.487 119.886 120.400 -0.044 0.000 2.168 237 K HA 0.087 4.407 4.320 -0.001 0.000 0.201 237 K C 0.507 177.080 176.600 -0.045 0.000 1.049 237 K CA -0.033 56.232 56.287 -0.037 0.000 0.974 237 K CB 0.330 32.813 32.500 -0.029 0.000 0.792 237 K HN -0.066 nan 8.250 nan 0.000 0.463 238 R N 1.452 121.916 120.500 -0.060 0.000 2.643 238 R HA 0.032 4.371 4.340 -0.001 0.000 0.270 238 R C 1.076 177.328 176.300 -0.079 0.000 1.061 238 R CA -0.213 55.848 56.100 -0.065 0.000 1.107 238 R CB 0.530 30.783 30.300 -0.078 0.000 0.999 238 R HN 0.057 nan 8.270 nan 0.000 0.460 239 K N 0.954 121.322 120.400 -0.052 0.000 2.148 239 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 239 K C 0.306 176.866 176.600 -0.067 0.000 1.050 239 K CA 1.138 57.404 56.287 -0.035 0.000 0.942 239 K CB -0.028 32.472 32.500 -0.001 0.000 0.724 239 K HN 0.493 nan 8.250 nan 0.000 0.446 240 D N 0.925 121.264 120.400 -0.102 0.000 2.438 240 D HA 0.122 4.762 4.640 -0.001 0.000 0.257 240 D C -1.850 174.270 176.300 -0.299 0.000 1.148 240 D CA -2.476 51.418 54.000 -0.177 0.000 0.902 240 D CB 1.325 42.108 40.800 -0.027 0.000 1.062 240 D HN -0.157 nan 8.370 nan 0.000 0.518 241 P HA -0.151 nan 4.420 nan 0.000 0.221 241 P C 1.013 178.128 177.300 -0.308 0.000 1.145 241 P CA 0.700 63.562 63.100 -0.396 0.000 0.795 241 P CB 0.128 31.549 31.700 -0.464 0.000 0.775 242 S N -0.536 114.973 115.700 -0.319 0.000 2.607 242 S HA -0.012 4.457 4.470 -0.001 0.000 0.224 242 S C 1.749 176.314 174.600 -0.058 0.000 0.969 242 S CA 0.622 58.749 58.200 -0.122 0.000 0.927 242 S CB -1.188 62.015 63.200 0.004 0.000 0.772 242 S HN 0.262 nan 8.310 nan 0.000 0.533 243 S N 0.454 116.109 115.700 -0.074 0.000 2.593 243 S HA 0.231 4.700 4.470 -0.001 0.000 0.217 243 S C 0.397 174.978 174.600 -0.032 0.000 0.966 243 S CA -0.402 57.779 58.200 -0.032 0.000 0.914 243 S CB -0.490 62.695 63.200 -0.025 0.000 0.776 243 S HN 0.281 nan 8.310 nan 0.000 0.523 244 V N 3.301 123.180 119.914 -0.058 0.000 2.479 244 V HA 0.189 4.308 4.120 -0.001 0.000 0.281 244 V C 0.183 176.256 176.094 -0.035 0.000 1.031 244 V CA -0.180 62.087 62.300 -0.054 0.000 1.038 244 V CB 0.660 32.429 31.823 -0.089 0.000 0.981 244 V HN 0.383 nan 8.190 nan 0.000 0.478 245 D N 4.625 125.022 120.400 -0.005 0.000 2.467 245 D HA 0.179 4.818 4.640 -0.001 0.000 0.220 245 D C 0.952 177.273 176.300 0.034 0.000 1.103 245 D CA -0.272 53.743 54.000 0.026 0.000 0.886 245 D CB 0.976 41.798 40.800 0.036 0.000 1.025 245 D HN 0.528 nan 8.370 nan 0.000 0.514 246 I N 3.600 124.189 120.570 0.031 0.000 2.194 246 I HA -0.274 3.895 4.170 -0.001 0.000 0.246 246 I C 2.125 178.307 176.117 0.108 0.000 1.093 246 I CA 1.273 62.603 61.300 0.049 0.000 1.355 246 I CB 0.203 38.238 38.000 0.059 0.000 1.046 246 I HN 0.320 nan 8.210 nan 0.000 0.413 247 K N 1.071 121.551 120.400 0.133 0.000 2.057 247 K HA -0.270 4.049 4.320 -0.001 0.000 0.206 247 K C 2.304 178.967 176.600 0.105 0.000 1.050 247 K CA 1.690 58.059 56.287 0.135 0.000 0.935 247 K CB -0.180 32.398 32.500 0.130 0.000 0.715 247 K HN 0.218 nan 8.250 nan 0.000 0.439 248 K N 0.390 120.841 120.400 0.084 0.000 2.057 248 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 248 K C 1.859 178.510 176.600 0.084 0.000 1.049 248 K CA 1.401 57.732 56.287 0.074 0.000 0.931 248 K CB 0.054 32.589 32.500 0.059 0.000 0.714 248 K HN 0.031 nan 8.250 nan 0.000 0.440 249 V N 1.605 121.567 119.914 0.080 0.000 2.343 249 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 249 V C 2.280 178.442 176.094 0.113 0.000 1.051 249 V CA 1.497 63.850 62.300 0.088 0.000 1.036 249 V CB -0.454 31.406 31.823 0.061 0.000 0.654 249 V HN 0.362 nan 8.190 nan 0.000 0.451 250 L N -0.449 120.841 121.223 0.113 0.000 2.093 250 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 250 L C 2.148 179.104 176.870 0.143 0.000 1.085 250 L CA 1.744 56.663 54.840 0.131 0.000 0.755 250 L CB -0.530 41.615 42.059 0.144 0.000 0.904 250 L HN 0.195 nan 8.230 nan 0.000 0.435 251 L N -0.606 120.692 121.223 0.125 0.000 2.083 251 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 251 L C 2.541 179.488 176.870 0.128 0.000 1.083 251 L CA 1.366 56.274 54.840 0.113 0.000 0.752 251 L CB -0.454 41.655 42.059 0.082 0.000 0.899 251 L HN 0.359 nan 8.230 nan 0.000 0.433 252 E N 0.524 120.808 120.200 0.141 0.000 2.047 252 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 252 E C 2.239 179.007 176.600 0.280 0.000 0.987 252 E CA 1.486 57.992 56.400 0.176 0.000 0.799 252 E CB -0.133 29.678 29.700 0.186 0.000 0.752 252 E HN 0.309 nan 8.360 nan 0.000 0.449 253 M N -0.121 119.652 119.600 0.289 0.000 2.149 253 M HA -0.111 4.368 4.480 -0.001 0.000 0.261 253 M C 2.231 178.757 176.300 0.378 0.000 1.064 253 M CA 1.471 56.995 55.300 0.374 0.000 1.102 253 M CB -0.272 32.464 32.600 0.226 0.000 1.369 253 M HN 0.037 nan 8.290 nan 0.000 0.408 254 R N 0.351 121.011 120.500 0.266 0.000 2.328 254 R HA -0.068 4.271 4.340 -0.001 0.000 0.207 254 R C 1.730 178.245 176.300 0.358 0.000 1.056 254 R CA 0.672 56.940 56.100 0.281 0.000 1.016 254 R CB -0.139 30.288 30.300 0.212 0.000 0.872 254 R HN 0.433 nan 8.270 nan 0.000 0.471 255 K N -0.535 119.989 120.400 0.206 0.000 2.296 255 K HA -0.044 4.276 4.320 -0.001 0.000 0.200 255 K C 0.989 177.597 176.600 0.014 0.000 1.048 255 K CA 0.947 57.297 56.287 0.106 0.000 0.966 255 K CB 0.178 32.506 32.500 -0.286 0.000 0.754 255 K HN 0.118 nan 8.250 nan 0.000 0.466 256 F N 0.119 120.329 119.950 0.434 0.000 2.582 256 F HA 0.195 4.722 4.527 -0.000 0.000 0.290 256 F C 0.798 176.762 175.800 0.274 0.000 1.115 256 F CA -0.074 58.130 58.000 0.341 0.000 1.445 256 F CB 0.489 39.607 39.000 0.197 0.000 1.126 256 F HN -0.212 nan 8.300 nan 0.000 0.574 257 R N 0.975 121.693 120.500 0.364 0.000 2.536 257 R HA 0.358 4.697 4.340 -0.001 0.000 0.269 257 R C -0.755 175.544 176.300 -0.003 0.000 1.113 257 R CA -0.690 55.391 56.100 -0.032 0.000 0.948 257 R CB 1.366 31.669 30.300 0.005 0.000 1.237 257 R HN 0.113 nan 8.270 nan 0.000 0.441 258 M N 2.090 121.516 119.600 -0.290 0.000 2.245 258 M HA 0.343 4.822 4.480 -0.001 0.000 0.330 258 M C 0.916 177.227 176.300 0.019 0.000 1.098 258 M CA 1.363 56.644 55.300 -0.031 0.000 1.172 258 M CB 0.646 33.185 32.600 -0.101 0.000 1.467 258 M HN 0.819 nan 8.290 nan 0.000 0.454 259 G N 2.226 111.074 108.800 0.080 0.000 2.187 259 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.261 259 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.261 259 G C -0.027 174.929 174.900 0.093 0.000 1.000 259 G CA 0.277 45.428 45.100 0.084 0.000 0.718 259 G HN 0.786 nan 8.290 nan 0.000 0.519 260 L N 0.493 121.776 121.223 0.099 0.000 2.559 260 L HA 0.300 4.639 4.340 -0.001 0.000 0.274 260 L C 1.380 178.328 176.870 0.131 0.000 1.205 260 L CA 0.170 55.063 54.840 0.089 0.000 0.907 260 L CB 0.044 42.164 42.059 0.101 0.000 1.153 260 L HN 0.343 nan 8.230 nan 0.000 0.490 261 I N 3.126 123.749 120.570 0.088 0.000 8.102 261 I HA -0.234 3.936 4.170 -0.001 0.000 0.126 261 I C 0.598 176.822 176.117 0.177 0.000 1.850 261 I CA 0.139 61.497 61.300 0.096 0.000 2.038 261 I CB -0.278 37.801 38.000 0.132 0.000 3.769 261 I HN 0.843 nan 8.210 nan 0.000 0.169 262 Q N 2.964 122.813 119.800 0.083 0.000 2.319 262 Q HA 0.140 4.479 4.340 -0.001 0.000 0.209 262 Q C 0.831 176.927 176.000 0.159 0.000 0.884 262 Q CA 1.225 57.152 55.803 0.207 0.000 0.938 262 Q CB 1.104 29.952 28.738 0.184 0.000 1.098 262 Q HN 0.876 nan 8.270 nan 0.000 0.517 263 T N -5.320 109.110 114.554 -0.208 0.000 2.864 263 T HA 0.647 4.996 4.350 -0.001 0.000 0.299 263 T C 0.703 174.901 174.700 -0.837 0.000 1.166 263 T CA -0.198 61.684 62.100 -0.364 0.000 1.007 263 T CB 1.615 70.438 68.868 -0.075 0.000 1.219 263 T HN -0.112 nan 8.240 nan 0.000 0.506 264 A N 0.500 122.961 122.820 -0.599 0.000 1.969 264 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 264 A C 1.941 179.367 177.584 -0.263 0.000 1.169 264 A CA 1.562 53.377 52.037 -0.370 0.000 0.635 264 A CB -0.986 18.037 19.000 0.039 0.000 0.810 264 A HN 0.930 nan 8.150 nan 0.000 0.445 265 D N -0.552 119.725 120.400 -0.205 0.000 2.178 265 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 265 D C 2.103 178.290 176.300 -0.189 0.000 0.980 265 D CA 1.164 55.047 54.000 -0.195 0.000 0.842 265 D CB -0.076 40.663 40.800 -0.102 0.000 0.948 265 D HN 0.618 nan 8.370 nan 0.000 0.472 266 Q N -0.165 119.536 119.800 -0.166 0.000 2.123 266 Q HA -0.111 4.228 4.340 -0.001 0.000 0.199 266 Q C 2.213 178.154 176.000 -0.097 0.000 0.966 266 Q CA 0.422 56.178 55.803 -0.079 0.000 0.845 266 Q CB 0.024 28.736 28.738 -0.043 0.000 0.907 266 Q HN 0.178 nan 8.270 nan 0.000 0.439 267 L N 1.200 122.309 121.223 -0.190 0.000 2.046 267 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 267 L C 2.394 179.096 176.870 -0.279 0.000 1.077 267 L CA 1.815 56.589 54.840 -0.110 0.000 0.747 267 L CB -0.445 41.617 42.059 0.005 0.000 0.896 267 L HN 0.058 nan 8.230 nan 0.000 0.432 268 R N -1.369 118.738 120.500 -0.654 0.000 2.081 268 R HA -0.252 4.088 4.340 -0.001 0.000 0.235 268 R C 2.389 178.402 176.300 -0.478 0.000 1.131 268 R CA 2.030 57.366 56.100 -1.274 0.000 0.960 268 R CB -0.723 28.653 30.300 -1.540 0.000 0.856 268 R HN 0.426 nan 8.270 nan 0.000 0.436 269 F N 1.392 121.103 119.950 -0.398 0.000 2.134 269 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 269 F C 2.304 177.913 175.800 -0.320 0.000 1.097 269 F CA 1.959 59.760 58.000 -0.331 0.000 1.264 269 F CB -0.319 38.457 39.000 -0.374 0.000 1.001 269 F HN 0.006 nan 8.300 nan 0.000 0.479 270 S N -0.506 115.093 115.700 -0.169 0.000 2.365 270 S HA -0.299 4.170 4.470 -0.001 0.000 0.225 270 S C 1.829 176.320 174.600 -0.181 0.000 1.039 270 S CA 1.710 59.789 58.200 -0.202 0.000 1.033 270 S CB -0.954 62.210 63.200 -0.059 0.000 0.887 270 S HN 0.623 nan 8.310 nan 0.000 0.447 271 Y N 1.231 121.425 120.300 -0.177 0.000 2.128 271 Y HA -0.196 4.353 4.550 -0.002 0.000 0.284 271 Y C 2.303 178.103 175.900 -0.166 0.000 1.154 271 Y CA 1.313 59.399 58.100 -0.022 0.000 1.149 271 Y CB -0.269 38.336 38.460 0.242 0.000 0.976 271 Y HN 0.193 nan 8.280 nan 0.000 0.505 272 L N 0.510 121.674 121.223 -0.098 0.000 2.042 272 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 272 L C 2.418 178.988 176.870 -0.500 0.000 1.076 272 L CA 2.144 56.659 54.840 -0.541 0.000 0.749 272 L CB -1.299 40.353 42.059 -0.678 0.000 0.893 272 L HN 0.256 nan 8.230 nan 0.000 0.432 273 A N -1.321 121.110 122.820 -0.648 0.000 1.933 273 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 273 A C 2.276 179.717 177.584 -0.238 0.000 1.175 273 A CA 1.961 53.682 52.037 -0.528 0.000 0.628 273 A CB -1.038 17.528 19.000 -0.724 0.000 0.814 273 A HN 0.318 nan 8.150 nan 0.000 0.444 274 V N 1.046 120.835 119.914 -0.210 0.000 2.307 274 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 274 V C 2.527 178.579 176.094 -0.069 0.000 1.045 274 V CA 1.973 64.196 62.300 -0.128 0.000 1.024 274 V CB -0.824 30.894 31.823 -0.176 0.000 0.651 274 V HN 0.775 nan 8.190 nan 0.000 0.449 275 I N -1.499 119.028 120.570 -0.071 0.000 2.493 275 I HA -0.134 4.035 4.170 -0.001 0.000 0.254 275 I C 2.239 178.371 176.117 0.025 0.000 1.160 275 I CA 1.743 63.043 61.300 0.001 0.000 1.445 275 I CB -0.405 37.619 38.000 0.040 0.000 1.086 275 I HN 0.235 nan 8.210 nan 0.000 0.433 276 E N 1.847 122.029 120.200 -0.030 0.000 2.112 276 E HA 0.014 4.363 4.350 -0.001 0.000 0.190 276 E C 2.261 178.992 176.600 0.219 0.000 0.979 276 E CA 1.369 57.795 56.400 0.043 0.000 0.814 276 E CB -0.331 29.346 29.700 -0.038 0.000 0.762 276 E HN 0.557 nan 8.360 nan 0.000 0.460 277 G N -0.017 108.885 108.800 0.171 0.000 2.448 277 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 277 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 277 G C 1.603 176.724 174.900 0.368 0.000 1.135 277 G CA 0.621 45.912 45.100 0.319 0.000 0.784 277 G HN 0.366 nan 8.290 nan 0.000 0.543 278 A N 1.144 124.098 122.820 0.223 0.000 2.024 278 A HA -0.022 4.297 4.320 -0.001 0.000 0.220 278 A C 2.247 180.005 177.584 0.291 0.000 1.164 278 A CA 1.806 53.966 52.037 0.205 0.000 0.643 278 A CB -0.311 18.767 19.000 0.128 0.000 0.806 278 A HN 0.399 nan 8.150 nan 0.000 0.451 279 K N -1.453 119.086 120.400 0.232 0.000 2.152 279 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 279 K C 1.200 177.698 176.600 -0.170 0.000 1.048 279 K CA 1.584 57.830 56.287 -0.069 0.000 0.933 279 K CB -0.275 32.067 32.500 -0.263 0.000 0.721 279 K HN 0.564 nan 8.250 nan 0.000 0.447 280 F N -0.033 119.934 119.950 0.027 0.000 2.350 280 F HA 0.332 4.858 4.527 -0.001 0.000 0.253 280 F C 1.208 176.970 175.800 -0.063 0.000 1.088 280 F CA 0.387 58.354 58.000 -0.055 0.000 1.037 280 F CB -0.208 38.701 39.000 -0.151 0.000 1.107 280 F HN -0.092 nan 8.300 nan 0.000 0.603 281 I N 0.000 120.679 120.570 0.181 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494