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 2aox_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE TSNLENVKFA WHKETSSEYQ SRMLEKKELQ KWDFIHMIQM LYYVKDIPAT DATA SEQUENCE LKFFHSLLGT NAKMLIIVVS GSSGWDKLWK KYGSRFPQDD LCQYITSDDL DATA SEQUENCE TQMLDNLGLK YECYDLLSTM DISDCFIDGN ENGDLLWDFL TETCNFNATA DATA SEQUENCE PPDLRAELGK DLQEPEFSAK KEGKVLFNNT LSFIVIEA 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 0.000 176.343 176.300 0.072 0.000 1.140 5 M CA 0.000 55.335 55.300 0.058 0.000 0.988 5 M CB 0.000 32.657 32.600 0.094 0.000 1.302 6 R N 1.591 122.134 120.500 0.072 0.000 2.393 6 R HA 0.783 5.124 4.340 0.001 0.000 0.310 6 R C 0.028 176.388 176.300 0.100 0.000 0.968 6 R CA -0.475 55.670 56.100 0.076 0.000 0.867 6 R CB 1.708 32.044 30.300 0.060 0.000 1.124 6 R HN 0.740 nan 8.270 nan 0.000 0.450 7 S N 1.462 117.226 115.700 0.106 0.000 2.593 7 S HA -0.022 4.449 4.470 0.001 0.000 0.300 7 S C 1.455 176.154 174.600 0.166 0.000 1.267 7 S CA 0.114 58.395 58.200 0.136 0.000 1.065 7 S CB 0.163 63.441 63.200 0.130 0.000 0.807 7 S HN 0.854 nan 8.310 nan 0.000 0.499 8 L N 6.334 127.686 121.223 0.216 0.000 2.191 8 L HA 0.085 4.426 4.340 0.001 0.000 0.212 8 L C 1.576 178.641 176.870 0.324 0.000 1.103 8 L CA 1.827 56.834 54.840 0.278 0.000 0.769 8 L CB -0.780 41.485 42.059 0.343 0.000 0.908 8 L HN 0.823 nan 8.230 nan 0.000 0.438 9 F N -0.551 119.449 119.950 0.084 0.000 2.722 9 F HA -0.008 4.519 4.527 0.002 0.000 0.298 9 F C 1.985 177.711 175.800 -0.124 0.000 1.175 9 F CA 0.765 58.671 58.000 -0.157 0.000 1.462 9 F CB -0.286 38.592 39.000 -0.203 0.000 1.111 9 F HN 0.109 nan 8.300 nan 0.000 0.592 10 S N -1.285 114.417 115.700 0.003 0.000 2.556 10 S HA 0.020 4.491 4.470 0.001 0.000 0.216 10 S C 0.177 174.755 174.600 -0.036 0.000 0.970 10 S CA 0.066 58.240 58.200 -0.043 0.000 0.912 10 S CB -0.051 63.164 63.200 0.026 0.000 0.790 10 S HN 0.299 nan 8.310 nan 0.000 0.504 11 D N 0.573 120.965 120.400 -0.013 0.000 2.513 11 D HA 0.132 4.773 4.640 0.001 0.000 0.295 11 D C 0.860 177.197 176.300 0.062 0.000 1.202 11 D CA -0.418 53.606 54.000 0.039 0.000 0.849 11 D CB -0.216 40.632 40.800 0.081 0.000 1.116 11 D HN 0.054 nan 8.370 nan 0.000 0.502 12 H N 2.059 121.064 119.070 -0.107 0.000 2.414 12 H HA -0.222 4.335 4.556 0.001 0.000 0.290 12 H C 1.482 176.826 175.328 0.026 0.000 1.125 12 H CA 2.297 58.277 56.048 -0.112 0.000 1.207 12 H CB 0.089 29.758 29.762 -0.155 0.000 1.356 12 H HN 0.523 nan 8.280 nan 0.000 0.494 13 G N -0.184 108.743 108.800 0.212 0.000 2.484 13 G HA2 -0.331 3.630 3.960 0.001 0.000 0.215 13 G HA3 -0.331 3.630 3.960 0.001 0.000 0.215 13 G C 2.087 177.083 174.900 0.160 0.000 1.219 13 G CA 2.402 47.605 45.100 0.172 0.000 0.791 13 G HN 0.655 nan 8.290 nan 0.000 0.550 14 K N -0.027 120.461 120.400 0.147 0.000 2.000 14 K HA -0.218 4.103 4.320 0.001 0.000 0.218 14 K C 2.158 178.869 176.600 0.185 0.000 1.053 14 K CA 1.905 58.282 56.287 0.150 0.000 0.946 14 K CB -1.507 31.085 32.500 0.152 0.000 0.723 14 K HN 0.415 nan 8.250 nan 0.000 0.446 15 Y N 1.192 121.551 120.300 0.099 0.000 1.931 15 Y HA -0.375 4.176 4.550 0.001 0.000 0.240 15 Y C 2.466 178.469 175.900 0.171 0.000 1.189 15 Y CA 2.577 60.762 58.100 0.142 0.000 1.059 15 Y CB -0.882 37.588 38.460 0.017 0.000 0.880 15 Y HN 0.053 nan 8.280 nan 0.000 0.507 16 V N 0.418 120.464 119.914 0.221 0.000 2.222 16 V HA -0.402 3.719 4.120 0.001 0.000 0.252 16 V C 2.420 178.591 176.094 0.129 0.000 1.060 16 V CA 2.375 64.776 62.300 0.167 0.000 1.027 16 V CB -0.858 31.061 31.823 0.160 0.000 0.644 16 V HN 0.459 nan 8.190 nan 0.000 0.448 17 E N 0.122 120.386 120.200 0.106 0.000 2.136 17 E HA -0.247 4.104 4.350 0.001 0.000 0.208 17 E C 2.466 179.081 176.600 0.026 0.000 1.035 17 E CA 2.079 58.520 56.400 0.069 0.000 0.838 17 E CB -0.642 29.099 29.700 0.068 0.000 0.748 17 E HN 0.617 nan 8.360 nan 0.000 0.459 18 S N 0.060 115.768 115.700 0.014 0.000 2.338 18 S HA -0.125 4.346 4.470 0.001 0.000 0.218 18 S C 1.698 176.159 174.600 -0.232 0.000 1.032 18 S CA 1.003 59.162 58.200 -0.068 0.000 0.999 18 S CB -0.548 62.666 63.200 0.022 0.000 0.905 18 S HN 0.308 nan 8.310 nan 0.000 0.439 19 F N 3.059 122.790 119.950 -0.365 0.000 2.085 19 F HA -0.339 4.189 4.527 0.001 0.000 0.299 19 F C 2.724 178.414 175.800 -0.183 0.000 1.096 19 F CA 2.350 60.116 58.000 -0.390 0.000 1.227 19 F CB -0.698 38.178 39.000 -0.207 0.000 0.983 19 F HN 0.176 nan 8.300 nan 0.000 0.482 20 R N 0.464 120.986 120.500 0.038 0.000 2.081 20 R HA -0.123 4.218 4.340 0.001 0.000 0.235 20 R C 2.042 178.278 176.300 -0.105 0.000 1.131 20 R CA 1.824 57.929 56.100 0.009 0.000 0.960 20 R CB -1.383 28.958 30.300 0.067 0.000 0.856 20 R HN 0.272 nan 8.270 nan 0.000 0.436 21 R N -0.432 119.990 120.500 -0.130 0.000 2.148 21 R HA 0.030 4.370 4.340 0.001 0.000 0.227 21 R C 1.991 178.170 176.300 -0.201 0.000 1.103 21 R CA 1.127 57.138 56.100 -0.148 0.000 0.983 21 R CB -1.190 29.000 30.300 -0.183 0.000 0.874 21 R HN 0.595 nan 8.270 nan 0.000 0.451 22 F N 1.388 121.021 119.950 -0.529 0.000 2.146 22 F HA -0.076 4.452 4.527 0.001 0.000 0.298 22 F C 1.824 177.400 175.800 -0.373 0.000 1.096 22 F CA 1.214 58.846 58.000 -0.613 0.000 1.275 22 F CB -0.342 37.873 39.000 -1.309 0.000 1.008 22 F HN -0.126 nan 8.300 nan 0.000 0.480 23 L N 0.145 120.937 121.223 -0.718 0.000 2.056 23 L HA -0.203 4.138 4.340 0.001 0.000 0.207 23 L C 2.273 178.944 176.870 -0.331 0.000 1.078 23 L CA 1.134 55.602 54.840 -0.620 0.000 0.749 23 L CB -0.933 40.907 42.059 -0.366 0.000 0.901 23 L HN 0.154 nan 8.230 nan 0.000 0.433 24 N N -0.280 118.325 118.700 -0.158 0.000 2.289 24 N HA -0.148 4.593 4.740 0.001 0.000 0.184 24 N C 0.595 176.052 175.510 -0.089 0.000 1.016 24 N CA 1.164 54.186 53.050 -0.046 0.000 0.872 24 N CB -0.070 38.479 38.487 0.104 0.000 0.973 24 N HN 0.434 nan 8.380 nan 0.000 0.433 25 H N -1.402 117.538 119.070 -0.217 0.000 2.481 25 H HA 0.348 4.905 4.556 0.001 0.000 0.273 25 H C -0.330 174.889 175.328 -0.181 0.000 1.145 25 H CA -0.696 55.257 56.048 -0.158 0.000 0.964 25 H CB 0.178 29.876 29.762 -0.107 0.000 1.722 25 H HN 0.023 nan 8.280 nan 0.000 0.573 26 S N -1.688 113.905 115.700 -0.178 0.000 2.570 26 S HA 0.245 4.716 4.470 0.001 0.000 0.270 26 S C 0.700 175.206 174.600 -0.157 0.000 1.149 26 S CA -0.380 57.703 58.200 -0.195 0.000 0.837 26 S CB 1.641 64.558 63.200 -0.471 0.000 1.124 26 S HN 0.164 nan 8.310 nan 0.000 0.465 27 T N -2.094 112.416 114.554 -0.073 0.000 3.206 27 T HA 0.219 4.569 4.350 0.001 0.000 0.253 27 T C 1.072 175.772 174.700 -0.000 0.000 1.042 27 T CA 0.618 62.701 62.100 -0.028 0.000 0.931 27 T CB -0.236 68.633 68.868 0.001 0.000 1.029 27 T HN 0.735 nan 8.240 nan 0.000 0.564 28 E N 2.146 122.321 120.200 -0.041 0.000 2.037 28 E HA -0.365 3.985 4.350 0.001 0.000 0.214 28 E C 1.875 178.526 176.600 0.084 0.000 1.041 28 E CA 2.278 58.699 56.400 0.035 0.000 0.872 28 E CB -0.723 28.951 29.700 -0.044 0.000 0.785 28 E HN 0.742 nan 8.360 nan 0.000 0.476 29 H N -0.095 118.972 119.070 -0.005 0.000 2.353 29 H HA -0.137 4.420 4.556 0.001 0.000 0.298 29 H C 2.142 177.500 175.328 0.051 0.000 1.103 29 H CA 2.355 58.425 56.048 0.037 0.000 1.293 29 H CB -0.161 29.605 29.762 0.006 0.000 1.372 29 H HN 0.311 nan 8.280 nan 0.000 0.501 30 Q N -0.308 119.482 119.800 -0.015 0.000 2.167 30 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 30 Q C 2.532 178.511 176.000 -0.035 0.000 0.970 30 Q CA 1.334 57.106 55.803 -0.051 0.000 0.855 30 Q CB -0.647 28.095 28.738 0.008 0.000 0.911 30 Q HN 0.609 nan 8.270 nan 0.000 0.438 31 C N 0.484 119.799 119.300 0.026 0.000 2.398 31 C HA -0.145 4.316 4.460 0.001 0.000 0.276 31 C C 2.720 177.796 174.990 0.144 0.000 1.222 31 C CA 1.083 60.160 59.018 0.099 0.000 1.746 31 C CB -0.911 26.920 27.740 0.153 0.000 2.039 31 C HN 0.616 nan 8.230 nan 0.000 0.470 32 M N -0.250 119.432 119.600 0.136 0.000 2.296 32 M HA -0.124 4.356 4.480 0.001 0.000 0.265 32 M C 2.218 178.555 176.300 0.063 0.000 1.064 32 M CA 1.470 56.893 55.300 0.205 0.000 1.109 32 M CB -0.531 32.171 32.600 0.170 0.000 1.396 32 M HN 0.428 nan 8.290 nan 0.000 0.430 33 Q N 1.141 120.890 119.800 -0.085 0.000 2.061 33 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 33 Q C 1.739 177.707 176.000 -0.055 0.000 0.984 33 Q CA 1.908 57.649 55.803 -0.103 0.000 0.846 33 Q CB -0.234 28.415 28.738 -0.147 0.000 0.902 33 Q HN 0.505 nan 8.270 nan 0.000 0.421 34 E N -1.310 118.868 120.200 -0.036 0.000 2.077 34 E HA -0.182 4.168 4.350 0.001 0.000 0.193 34 E C 1.753 178.287 176.600 -0.110 0.000 0.989 34 E CA 0.984 57.351 56.400 -0.055 0.000 0.800 34 E CB -0.248 29.439 29.700 -0.023 0.000 0.746 34 E HN 0.437 nan 8.360 nan 0.000 0.452 35 F N 1.096 120.895 119.950 -0.253 0.000 2.075 35 F HA -0.230 4.298 4.527 0.001 0.000 0.297 35 F C 2.227 177.850 175.800 -0.294 0.000 1.113 35 F CA 1.420 59.155 58.000 -0.442 0.000 1.218 35 F CB -0.163 38.293 39.000 -0.906 0.000 0.984 35 F HN 0.030 nan 8.300 nan 0.000 0.472 36 M N 0.052 119.562 119.600 -0.151 0.000 2.202 36 M HA -0.199 4.282 4.480 0.001 0.000 0.262 36 M C 1.548 177.721 176.300 -0.212 0.000 1.063 36 M CA 1.440 56.648 55.300 -0.154 0.000 1.097 36 M CB -1.282 31.306 32.600 -0.020 0.000 1.382 36 M HN 0.172 nan 8.290 nan 0.000 0.413 37 D N 0.082 120.368 120.400 -0.191 0.000 2.201 37 D HA -0.009 4.632 4.640 0.001 0.000 0.209 37 D C 1.756 177.935 176.300 -0.201 0.000 0.961 37 D CA 1.002 54.906 54.000 -0.162 0.000 0.861 37 D CB 0.082 40.818 40.800 -0.108 0.000 0.997 37 D HN 0.347 nan 8.370 nan 0.000 0.486 38 K N -0.255 119.994 120.400 -0.252 0.000 2.361 38 K HA 0.159 4.480 4.320 0.001 0.000 0.194 38 K C 1.564 177.958 176.600 -0.344 0.000 1.032 38 K CA 0.318 56.459 56.287 -0.244 0.000 1.048 38 K CB 0.981 33.372 32.500 -0.181 0.000 0.842 38 K HN -0.150 nan 8.250 nan 0.000 0.526 39 K N -0.088 119.966 120.400 -0.576 0.000 2.485 39 K HA 0.140 4.460 4.320 0.001 0.000 0.200 39 K C 1.738 177.908 176.600 -0.716 0.000 1.344 39 K CA 0.068 55.903 56.287 -0.753 0.000 0.948 39 K CB -0.210 31.527 32.500 -1.271 0.000 1.454 39 K HN -0.044 nan 8.250 nan 0.000 0.502 40 L N 3.019 123.758 121.223 -0.806 0.000 2.021 40 L HA -0.144 4.197 4.340 0.001 0.000 0.215 40 L C -1.222 175.482 176.870 -0.277 0.000 1.074 40 L CA 2.160 56.725 54.840 -0.460 0.000 0.760 40 L CB -1.302 40.574 42.059 -0.305 0.000 0.889 40 L HN 0.016 nan 8.230 nan 0.000 0.433 41 P HA -0.212 nan 4.420 nan 0.000 0.214 41 P C 1.571 178.787 177.300 -0.141 0.000 1.164 41 P CA 2.268 65.266 63.100 -0.170 0.000 0.942 41 P CB -0.539 31.066 31.700 -0.158 0.000 0.791 42 G N -1.195 107.519 108.800 -0.143 0.000 2.462 42 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 42 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 42 G C 1.515 176.375 174.900 -0.065 0.000 1.121 42 G CA 0.564 45.607 45.100 -0.094 0.000 0.758 42 G HN 0.246 nan 8.290 nan 0.000 0.559 43 I N 0.947 121.461 120.570 -0.093 0.000 2.133 43 I HA -0.092 4.079 4.170 0.001 0.000 0.238 43 I C 2.189 178.293 176.117 -0.021 0.000 1.074 43 I CA 1.000 62.284 61.300 -0.026 0.000 1.342 43 I CB -0.182 37.807 38.000 -0.019 0.000 1.053 43 I HN 0.248 nan 8.210 nan 0.000 0.404 44 I N -0.598 119.909 120.570 -0.104 0.000 3.684 44 I HA 0.218 4.389 4.170 0.001 0.000 0.308 44 I C 1.794 177.902 176.117 -0.015 0.000 1.263 44 I CA 0.213 61.428 61.300 -0.141 0.000 1.174 44 I CB -0.988 36.791 38.000 -0.369 0.000 1.021 44 I HN -0.015 nan 8.210 nan 0.000 0.451 45 G N 1.312 110.112 108.800 -0.001 0.000 2.535 45 G HA2 -0.135 3.826 3.960 0.001 0.000 0.218 45 G HA3 -0.135 3.826 3.960 0.001 0.000 0.218 45 G C 1.490 176.452 174.900 0.103 0.000 1.122 45 G CA 0.241 45.351 45.100 0.015 0.000 0.769 45 G HN 0.547 nan 8.290 nan 0.000 0.549 46 R N -0.709 119.883 120.500 0.153 0.000 2.544 46 R HA 0.238 4.579 4.340 0.001 0.000 0.426 46 R C 1.711 178.103 176.300 0.152 0.000 0.943 46 R CA -0.125 56.096 56.100 0.202 0.000 1.162 46 R CB 0.117 30.483 30.300 0.110 0.000 1.588 46 R HN 0.482 nan 8.270 nan 0.000 0.563 47 I N -3.510 117.117 120.570 0.096 0.000 3.111 47 I HA 0.174 4.345 4.170 0.001 0.000 0.272 47 I C 1.447 177.445 176.117 -0.198 0.000 1.268 47 I CA 1.243 62.534 61.300 -0.015 0.000 1.467 47 I CB 0.100 38.096 38.000 -0.007 0.000 1.087 47 I HN 0.052 nan 8.210 nan 0.000 0.467 48 G N 0.390 108.873 108.800 -0.529 0.000 2.719 48 G HA2 0.002 3.963 3.960 0.001 0.000 0.211 48 G HA3 0.002 3.963 3.960 0.001 0.000 0.211 48 G C 0.091 174.757 174.900 -0.389 0.000 1.140 48 G CA -0.183 44.303 45.100 -1.023 0.000 0.790 48 G HN 0.290 nan 8.290 nan 0.000 0.529 49 D N 1.444 121.861 120.400 0.029 0.000 2.752 49 D HA 0.132 4.772 4.640 0.001 0.000 0.225 49 D C 1.657 177.975 176.300 0.030 0.000 1.104 49 D CA 1.768 55.850 54.000 0.137 0.000 0.832 49 D CB 0.208 41.085 40.800 0.130 0.000 1.161 49 D HN 0.454 nan 8.370 nan 0.000 0.505 50 T N -1.071 113.508 114.554 0.042 0.000 7.578 50 T HA -0.299 4.052 4.350 0.001 0.000 0.299 50 T C 0.081 174.770 174.700 -0.019 0.000 2.097 50 T CA 1.357 63.464 62.100 0.012 0.000 3.248 50 T CB -1.690 67.183 68.868 0.008 0.000 2.014 50 T HN 0.579 nan 8.240 nan 0.000 1.198 51 K N 1.237 121.605 120.400 -0.052 0.000 2.164 51 K HA 0.628 4.949 4.320 0.001 0.000 0.258 51 K C 1.036 177.594 176.600 -0.070 0.000 0.951 51 K CA -0.115 56.127 56.287 -0.074 0.000 0.844 51 K CB 1.808 34.240 32.500 -0.113 0.000 1.099 51 K HN 0.279 nan 8.250 nan 0.000 0.435 52 S N 0.784 116.450 115.700 -0.057 0.000 2.597 52 S HA 0.022 4.493 4.470 0.001 0.000 0.224 52 S C 0.106 174.672 174.600 -0.057 0.000 0.955 52 S CA -0.178 57.996 58.200 -0.044 0.000 0.933 52 S CB -0.050 63.132 63.200 -0.031 0.000 0.788 52 S HN 0.688 nan 8.310 nan 0.000 0.488 53 E N 0.701 120.853 120.200 -0.081 0.000 2.406 53 E HA 0.312 4.663 4.350 0.001 0.000 0.297 53 E C -1.721 174.815 176.600 -0.107 0.000 0.917 53 E CA -0.471 55.877 56.400 -0.087 0.000 0.795 53 E CB 1.296 30.944 29.700 -0.087 0.000 1.285 53 E HN 0.398 nan 8.360 nan 0.000 0.400 54 I N 4.614 125.121 120.570 -0.106 0.000 2.304 54 I HA 0.278 4.449 4.170 0.001 0.000 0.291 54 I C 0.110 176.210 176.117 -0.029 0.000 1.018 54 I CA -0.563 60.676 61.300 -0.101 0.000 1.260 54 I CB 1.051 38.963 38.000 -0.147 0.000 1.390 54 I HN 0.174 nan 8.210 nan 0.000 0.475 55 K N 7.859 128.266 120.400 0.012 0.000 2.211 55 K HA 0.619 4.939 4.320 0.001 0.000 0.275 55 K C -0.753 176.086 176.600 0.399 0.000 1.024 55 K CA -0.498 55.864 56.287 0.125 0.000 0.887 55 K CB 2.017 34.432 32.500 -0.141 0.000 1.084 55 K HN 0.522 nan 8.250 nan 0.000 0.463 56 I N 4.229 125.062 120.570 0.438 0.000 2.439 56 I HA 0.166 4.337 4.170 0.001 0.000 0.285 56 I C -1.017 175.170 176.117 0.118 0.000 1.021 56 I CA -1.056 60.453 61.300 0.348 0.000 1.091 56 I CB 1.510 39.692 38.000 0.304 0.000 1.242 56 I HN 0.293 nan 8.210 nan 0.000 0.439 57 L N 7.239 128.307 121.223 -0.259 0.000 2.265 57 L HA 0.493 4.834 4.340 0.001 0.000 0.289 57 L C 0.143 176.586 176.870 -0.712 0.000 1.033 57 L CA 0.106 54.484 54.840 -0.770 0.000 0.814 57 L CB 1.372 42.516 42.059 -1.526 0.000 1.203 57 L HN 0.630 nan 8.230 nan 0.000 0.423 58 S N 6.414 121.743 115.700 -0.617 0.000 2.456 58 S HA 0.609 5.080 4.470 0.001 0.000 0.316 58 S C -0.468 173.829 174.600 -0.506 0.000 1.089 58 S CA -0.846 56.877 58.200 -0.793 0.000 1.101 58 S CB 0.812 63.742 63.200 -0.449 0.000 0.995 58 S HN 0.445 nan 8.310 nan 0.000 0.468 59 I N 3.504 123.759 120.570 -0.525 0.000 2.281 59 I HA 0.582 4.753 4.170 0.001 0.000 0.293 59 I C 0.947 176.980 176.117 -0.139 0.000 1.085 59 I CA 0.397 61.483 61.300 -0.356 0.000 1.257 59 I CB -0.441 37.282 38.000 -0.462 0.000 1.430 59 I HN 1.132 nan 8.210 nan 0.000 0.489 60 G N 3.932 112.710 108.800 -0.036 0.000 3.326 60 G HA2 0.036 3.997 3.960 0.001 0.000 0.681 60 G HA3 0.036 3.997 3.960 0.001 0.000 0.681 60 G C 0.173 175.180 174.900 0.178 0.000 1.255 60 G CA -0.533 44.615 45.100 0.081 0.000 0.976 60 G HN 0.910 nan 8.290 nan 0.000 0.563 61 G N 0.009 108.938 108.800 0.215 0.000 3.448 61 G HA2 0.498 4.459 3.960 0.001 0.000 0.261 61 G HA3 0.498 4.459 3.960 0.001 0.000 0.261 61 G C 1.306 176.375 174.900 0.281 0.000 1.173 61 G CA 0.884 46.205 45.100 0.369 0.000 0.835 61 G HN 1.555 nan 8.290 nan 0.000 0.534 62 G N 0.108 109.027 108.800 0.197 0.000 2.551 62 G HA2 0.283 4.244 3.960 0.001 0.000 0.216 62 G HA3 0.283 4.244 3.960 0.001 0.000 0.216 62 G C 1.031 176.015 174.900 0.141 0.000 1.137 62 G CA 0.869 46.051 45.100 0.136 0.000 0.798 62 G HN 0.562 nan 8.290 nan 0.000 0.536 63 A N 0.620 123.539 122.820 0.165 0.000 3.041 63 A HA 0.615 4.936 4.320 0.001 0.000 0.307 63 A C 1.886 179.507 177.584 0.062 0.000 1.116 63 A CA 0.638 52.763 52.037 0.147 0.000 1.001 63 A CB -0.255 18.861 19.000 0.192 0.000 1.112 63 A HN 0.298 nan 8.150 nan 0.000 0.556 64 G N 1.682 110.421 108.800 -0.100 0.000 2.649 64 G HA2 -0.364 3.596 3.960 0.001 0.000 0.220 64 G HA3 -0.364 3.596 3.960 0.001 0.000 0.220 64 G C 1.399 176.174 174.900 -0.207 0.000 1.189 64 G CA 1.386 46.206 45.100 -0.466 0.000 0.777 64 G HN 0.691 nan 8.290 nan 0.000 0.602 65 E N 0.723 120.873 120.200 -0.085 0.000 2.171 65 E HA -0.168 4.183 4.350 0.001 0.000 0.197 65 E C 2.402 179.062 176.600 0.101 0.000 0.997 65 E CA 1.094 57.507 56.400 0.021 0.000 0.810 65 E CB -0.490 29.239 29.700 0.049 0.000 0.738 65 E HN 0.434 nan 8.360 nan 0.000 0.467 66 I N 1.818 122.465 120.570 0.127 0.000 2.406 66 I HA -0.122 4.049 4.170 0.001 0.000 0.249 66 I C 1.565 177.741 176.117 0.097 0.000 1.122 66 I CA 1.053 62.428 61.300 0.125 0.000 1.431 66 I CB -1.130 36.951 38.000 0.136 0.000 1.087 66 I HN 0.003 nan 8.210 nan 0.000 0.424 67 D N 1.131 121.601 120.400 0.116 0.000 2.104 67 D HA -0.179 4.462 4.640 0.001 0.000 0.194 67 D C 2.426 178.850 176.300 0.207 0.000 0.994 67 D CA 1.117 55.237 54.000 0.200 0.000 0.830 67 D CB -0.128 40.875 40.800 0.338 0.000 0.959 67 D HN 0.181 nan 8.370 nan 0.000 0.452 68 L N 0.240 121.565 121.223 0.169 0.000 2.079 68 L HA -0.233 4.108 4.340 0.001 0.000 0.210 68 L C 2.480 179.432 176.870 0.136 0.000 1.081 68 L CA 1.163 56.111 54.840 0.180 0.000 0.752 68 L CB -0.330 41.806 42.059 0.128 0.000 0.896 68 L HN 0.129 nan 8.230 nan 0.000 0.433 69 Q N -0.184 119.680 119.800 0.106 0.000 2.167 69 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 69 Q C 2.284 178.324 176.000 0.067 0.000 0.970 69 Q CA 1.083 56.931 55.803 0.076 0.000 0.855 69 Q CB 0.195 28.972 28.738 0.065 0.000 0.911 69 Q HN 0.467 nan 8.270 nan 0.000 0.438 70 I N 0.571 121.195 120.570 0.090 0.000 2.179 70 I HA -0.294 3.877 4.170 0.001 0.000 0.242 70 I C 2.249 178.414 176.117 0.079 0.000 1.088 70 I CA 1.180 62.532 61.300 0.086 0.000 1.357 70 I CB -1.011 37.079 38.000 0.149 0.000 1.051 70 I HN 0.338 nan 8.210 nan 0.000 0.409 71 L N 0.498 121.793 121.223 0.120 0.000 2.013 71 L HA -0.286 4.055 4.340 0.001 0.000 0.212 71 L C 2.859 179.770 176.870 0.068 0.000 1.073 71 L CA 1.843 56.744 54.840 0.102 0.000 0.753 71 L CB -0.824 41.317 42.059 0.137 0.000 0.890 71 L HN 0.306 nan 8.230 nan 0.000 0.432 72 S N -0.079 115.661 115.700 0.067 0.000 2.372 72 S HA -0.217 4.253 4.470 0.001 0.000 0.227 72 S C 2.064 176.675 174.600 0.018 0.000 1.044 72 S CA 1.511 59.737 58.200 0.043 0.000 1.050 72 S CB -0.067 63.157 63.200 0.039 0.000 0.901 72 S HN 0.301 nan 8.310 nan 0.000 0.447 73 K N 0.554 120.956 120.400 0.003 0.000 2.155 73 K HA 0.122 4.442 4.320 0.001 0.000 0.203 73 K C 2.163 178.753 176.600 -0.017 0.000 1.052 73 K CA 0.868 57.138 56.287 -0.028 0.000 0.948 73 K CB -0.842 31.621 32.500 -0.061 0.000 0.728 73 K HN 0.392 nan 8.250 nan 0.000 0.448 74 V N 1.845 121.762 119.914 0.006 0.000 2.548 74 V HA -0.177 3.943 4.120 0.001 0.000 0.249 74 V C 2.294 178.452 176.094 0.106 0.000 1.055 74 V CA 1.415 63.745 62.300 0.050 0.000 1.065 74 V CB -0.378 31.458 31.823 0.021 0.000 0.681 74 V HN 0.335 nan 8.190 nan 0.000 0.462 75 Q N -0.150 119.689 119.800 0.064 0.000 2.119 75 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 75 Q C 2.435 178.459 176.000 0.040 0.000 0.972 75 Q CA 1.531 57.373 55.803 0.064 0.000 0.847 75 Q CB -0.329 28.436 28.738 0.045 0.000 0.903 75 Q HN 0.663 nan 8.270 nan 0.000 0.433 76 A N 0.870 123.695 122.820 0.009 0.000 1.902 76 A HA -0.256 4.065 4.320 0.001 0.000 0.217 76 A C 2.038 179.577 177.584 -0.075 0.000 1.181 76 A CA 1.677 53.697 52.037 -0.028 0.000 0.623 76 A CB -0.426 18.552 19.000 -0.038 0.000 0.818 76 A HN 0.221 nan 8.150 nan 0.000 0.443 77 Q N -1.554 118.187 119.800 -0.098 0.000 2.172 77 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 77 Q C -0.584 175.099 176.000 -0.527 0.000 0.964 77 Q CA 1.169 56.794 55.803 -0.296 0.000 0.855 77 Q CB -0.163 28.398 28.738 -0.295 0.000 0.918 77 Q HN 0.686 nan 8.270 nan 0.000 0.444 78 Y N 0.149 120.430 120.300 -0.032 0.000 2.787 78 Y HA 0.417 4.968 4.550 0.001 0.000 0.352 78 Y C -2.201 173.687 175.900 -0.020 0.000 1.027 78 Y CA -3.062 55.023 58.100 -0.025 0.000 1.219 78 Y CB 1.094 39.539 38.460 -0.025 0.000 1.110 78 Y HN 0.034 nan 8.280 nan 0.000 0.614 79 P HA 0.168 nan 4.420 nan 0.000 0.268 79 P C 1.045 178.375 177.300 0.051 0.000 1.204 79 P CA 1.225 64.348 63.100 0.038 0.000 0.768 79 P CB 1.151 32.853 31.700 0.004 0.000 0.842 80 G N 1.525 110.349 108.800 0.040 0.000 2.396 80 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 80 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 80 G C 0.132 175.051 174.900 0.032 0.000 1.069 80 G CA 0.137 45.256 45.100 0.033 0.000 0.633 80 G HN 0.545 nan 8.290 nan 0.000 0.517 81 V N 2.597 122.542 119.914 0.052 0.000 2.493 81 V HA 0.323 4.444 4.120 0.001 0.000 0.292 81 V C 1.746 177.842 176.094 0.003 0.000 1.016 81 V CA -0.207 62.111 62.300 0.029 0.000 1.097 81 V CB 0.462 32.312 31.823 0.044 0.000 0.947 81 V HN 0.922 nan 8.190 nan 0.000 0.479 82 C N 7.581 126.871 119.300 -0.017 0.000 2.662 82 C HA 0.473 4.933 4.460 0.001 0.000 0.420 82 C C 0.111 175.070 174.990 -0.051 0.000 1.314 82 C CA -0.448 58.551 59.018 -0.032 0.000 1.963 82 C CB -1.277 26.442 27.740 -0.034 0.000 2.686 82 C HN 0.772 nan 8.230 nan 0.000 0.609 83 I N 5.765 126.294 120.570 -0.068 0.000 2.436 83 I HA 0.339 4.509 4.170 0.001 0.000 0.289 83 I C -0.020 176.019 176.117 -0.130 0.000 1.010 83 I CA -0.090 61.159 61.300 -0.084 0.000 1.098 83 I CB 1.243 39.198 38.000 -0.075 0.000 1.266 83 I HN 0.764 nan 8.210 nan 0.000 0.434 84 N N 5.349 123.997 118.700 -0.088 0.000 2.485 84 N HA 0.188 4.929 4.740 0.001 0.000 0.243 84 N C -0.981 174.520 175.510 -0.016 0.000 0.987 84 N CA -0.369 52.630 53.050 -0.084 0.000 0.940 84 N CB 0.650 39.106 38.487 -0.050 0.000 1.122 84 N HN 0.510 nan 8.380 nan 0.000 0.509 85 N N 3.353 121.960 118.700 -0.154 0.000 2.511 85 N HA 0.159 4.899 4.740 0.001 0.000 0.249 85 N C -1.201 174.243 175.510 -0.112 0.000 0.971 85 N CA -0.150 52.845 53.050 -0.091 0.000 0.938 85 N CB 0.961 39.323 38.487 -0.209 0.000 1.131 85 N HN 0.572 nan 8.380 nan 0.000 0.505 86 E N 1.291 121.473 120.200 -0.029 0.000 2.242 86 E HA 0.400 4.751 4.350 0.001 0.000 0.275 86 E C -0.580 175.861 176.600 -0.265 0.000 1.002 86 E CA -0.907 55.408 56.400 -0.141 0.000 0.841 86 E CB 2.451 32.224 29.700 0.122 0.000 1.109 86 E HN 0.183 nan 8.360 nan 0.000 0.394 87 V N 2.380 122.076 119.914 -0.364 0.000 2.540 87 V HA 0.192 4.312 4.120 0.001 0.000 0.302 87 V C -0.335 175.684 176.094 -0.126 0.000 1.035 87 V CA -0.785 61.353 62.300 -0.271 0.000 0.873 87 V CB 1.949 33.549 31.823 -0.372 0.000 0.992 87 V HN 0.410 nan 8.190 nan 0.000 0.428 88 V N 4.298 124.136 119.914 -0.128 0.000 2.257 88 V HA 0.467 4.588 4.120 0.001 0.000 0.269 88 V C -0.271 175.826 176.094 0.004 0.000 1.040 88 V CA -0.311 61.952 62.300 -0.062 0.000 0.813 88 V CB 1.077 32.748 31.823 -0.254 0.000 1.065 88 V HN 0.940 nan 8.190 nan 0.000 0.457 89 E N 7.628 127.875 120.200 0.078 0.000 2.234 89 E HA 0.536 4.886 4.350 0.001 0.000 0.266 89 E C -2.156 174.497 176.600 0.089 0.000 0.877 89 E CA -1.998 54.456 56.400 0.089 0.000 0.758 89 E CB 2.784 32.559 29.700 0.124 0.000 1.170 89 E HN 0.223 nan 8.360 nan 0.000 0.415 90 P HA 0.000 nan 4.420 nan 0.000 0.226 90 P C 0.170 177.495 177.300 0.041 0.000 1.161 90 P CA 0.144 63.279 63.100 0.058 0.000 0.804 90 P CB 0.412 32.142 31.700 0.050 0.000 0.829 91 S N -0.245 115.479 115.700 0.039 0.000 2.422 91 S HA 0.422 4.892 4.470 0.001 0.000 0.283 91 S C 1.450 176.063 174.600 0.022 0.000 1.163 91 S CA -0.138 58.081 58.200 0.030 0.000 1.054 91 S CB 0.123 63.348 63.200 0.040 0.000 0.967 91 S HN 0.109 nan 8.310 nan 0.000 0.499 92 A N 4.792 127.612 122.820 0.000 0.000 1.933 92 A HA 0.016 4.337 4.320 0.001 0.000 0.218 92 A C 2.202 179.767 177.584 -0.031 0.000 1.175 92 A CA 1.931 53.954 52.037 -0.023 0.000 0.628 92 A CB -1.551 17.429 19.000 -0.034 0.000 0.814 92 A HN 1.050 nan 8.150 nan 0.000 0.444 93 E N -0.451 119.738 120.200 -0.017 0.000 2.097 93 E HA -0.290 4.060 4.350 0.001 0.000 0.196 93 E C 2.023 178.627 176.600 0.006 0.000 1.000 93 E CA 1.734 58.129 56.400 -0.010 0.000 0.804 93 E CB -0.683 29.028 29.700 0.018 0.000 0.740 93 E HN 0.713 nan 8.360 nan 0.000 0.454 94 Q N -0.253 119.565 119.800 0.030 0.000 1.965 94 Q HA -0.025 4.316 4.340 0.001 0.000 0.200 94 Q C 2.592 178.625 176.000 0.055 0.000 0.981 94 Q CA 1.343 57.181 55.803 0.059 0.000 0.834 94 Q CB -0.480 28.311 28.738 0.088 0.000 0.900 94 Q HN 0.676 nan 8.270 nan 0.000 0.426 95 I N 1.076 121.653 120.570 0.012 0.000 2.113 95 I HA -0.388 3.783 4.170 0.001 0.000 0.242 95 I C 2.422 178.395 176.117 -0.240 0.000 1.057 95 I CA 1.464 62.677 61.300 -0.145 0.000 1.314 95 I CB -0.625 37.252 38.000 -0.205 0.000 1.022 95 I HN 0.156 nan 8.210 nan 0.000 0.408 96 A N 0.702 123.419 122.820 -0.171 0.000 1.903 96 A HA -0.302 4.018 4.320 0.001 0.000 0.219 96 A C 2.311 179.824 177.584 -0.118 0.000 1.191 96 A CA 2.330 54.270 52.037 -0.162 0.000 0.638 96 A CB -0.636 18.305 19.000 -0.099 0.000 0.823 96 A HN 0.422 nan 8.150 nan 0.000 0.451 97 K N -2.138 118.232 120.400 -0.049 0.000 2.002 97 K HA -0.151 4.170 4.320 0.001 0.000 0.209 97 K C 2.002 178.603 176.600 0.002 0.000 1.048 97 K CA 1.562 57.837 56.287 -0.020 0.000 0.930 97 K CB -0.478 32.026 32.500 0.005 0.000 0.714 97 K HN 0.505 nan 8.250 nan 0.000 0.438 98 Y N 2.622 122.862 120.300 -0.100 0.000 1.977 98 Y HA -0.373 4.177 4.550 0.001 0.000 0.264 98 Y C 2.085 177.898 175.900 -0.145 0.000 1.167 98 Y CA 1.785 59.850 58.100 -0.059 0.000 1.102 98 Y CB -0.285 38.188 38.460 0.021 0.000 0.948 98 Y HN -0.027 nan 8.280 nan 0.000 0.489 99 K N -0.107 120.237 120.400 -0.094 0.000 2.052 99 K HA -0.306 4.015 4.320 0.001 0.000 0.215 99 K C 1.921 178.465 176.600 -0.093 0.000 1.053 99 K CA 2.314 58.445 56.287 -0.261 0.000 0.934 99 K CB -0.443 31.756 32.500 -0.501 0.000 0.717 99 K HN 0.543 nan 8.250 nan 0.000 0.450 100 E N 0.725 120.876 120.200 -0.081 0.000 2.086 100 E HA -0.248 4.103 4.350 0.001 0.000 0.200 100 E C 2.079 178.666 176.600 -0.021 0.000 1.012 100 E CA 1.327 57.699 56.400 -0.046 0.000 0.812 100 E CB -0.261 29.415 29.700 -0.040 0.000 0.743 100 E HN 0.134 nan 8.360 nan 0.000 0.453 101 L N 1.014 122.224 121.223 -0.021 0.000 2.042 101 L HA -0.196 4.145 4.340 0.001 0.000 0.210 101 L C 2.280 179.153 176.870 0.005 0.000 1.076 101 L CA 1.449 56.275 54.840 -0.022 0.000 0.749 101 L CB -0.378 41.636 42.059 -0.075 0.000 0.893 101 L HN -0.027 nan 8.230 nan 0.000 0.432 102 V N -0.010 119.917 119.914 0.022 0.000 2.255 102 V HA -0.322 3.799 4.120 0.001 0.000 0.247 102 V C 2.799 178.932 176.094 0.066 0.000 1.051 102 V CA 1.752 64.074 62.300 0.037 0.000 1.018 102 V CB -1.778 30.048 31.823 0.005 0.000 0.641 102 V HN 0.595 nan 8.190 nan 0.000 0.445 103 A N 0.258 123.106 122.820 0.046 0.000 1.978 103 A HA -0.231 4.090 4.320 0.001 0.000 0.220 103 A C 2.090 179.700 177.584 0.044 0.000 1.170 103 A CA 1.907 53.973 52.037 0.048 0.000 0.636 103 A CB -0.438 18.576 19.000 0.023 0.000 0.810 103 A HN 0.665 nan 8.150 nan 0.000 0.448 104 K N -0.380 120.040 120.400 0.034 0.000 2.437 104 K HA 0.125 4.446 4.320 0.001 0.000 0.198 104 K C -0.390 176.235 176.600 0.041 0.000 1.024 104 K CA 0.178 56.483 56.287 0.031 0.000 1.148 104 K CB 0.199 32.709 32.500 0.017 0.000 0.860 104 K HN 0.259 nan 8.250 nan 0.000 0.515 105 T N 0.437 115.027 114.554 0.060 0.000 2.888 105 T HA 0.314 4.665 4.350 0.001 0.000 0.284 105 T C -0.138 174.613 174.700 0.085 0.000 1.017 105 T CA -0.511 61.633 62.100 0.072 0.000 1.022 105 T CB 2.024 70.946 68.868 0.089 0.000 1.013 105 T HN -0.081 nan 8.240 nan 0.000 0.465 106 S N 1.287 117.033 115.700 0.076 0.000 2.758 106 S HA 0.452 4.923 4.470 0.001 0.000 0.292 106 S C 0.707 175.357 174.600 0.082 0.000 1.131 106 S CA -0.814 57.430 58.200 0.073 0.000 0.997 106 S CB 0.518 63.750 63.200 0.054 0.000 1.111 106 S HN 0.938 nan 8.310 nan 0.000 0.552 107 N N 0.020 118.763 118.700 0.071 0.000 2.735 107 N HA -0.139 4.602 4.740 0.001 0.000 0.248 107 N C -0.794 174.767 175.510 0.086 0.000 1.083 107 N CA 0.229 53.319 53.050 0.067 0.000 0.703 107 N CB -0.817 37.704 38.487 0.057 0.000 1.005 107 N HN 0.451 nan 8.380 nan 0.000 0.550 108 L N -0.346 120.941 121.223 0.108 0.000 3.186 108 L HA 0.180 4.521 4.340 0.001 0.000 0.292 108 L C 1.607 178.543 176.870 0.110 0.000 1.303 108 L CA 0.441 55.362 54.840 0.136 0.000 0.940 108 L CB 0.358 42.566 42.059 0.247 0.000 1.358 108 L HN 0.253 nan 8.230 nan 0.000 0.581 109 E N 0.198 120.442 120.200 0.073 0.000 2.250 109 E HA -0.047 4.304 4.350 0.001 0.000 0.192 109 E C 1.131 177.750 176.600 0.032 0.000 0.986 109 E CA 0.711 57.145 56.400 0.058 0.000 0.849 109 E CB -0.379 29.351 29.700 0.048 0.000 0.797 109 E HN 0.645 nan 8.360 nan 0.000 0.482 110 N N 0.063 118.775 118.700 0.020 0.000 2.389 110 N HA 0.286 5.026 4.740 0.001 0.000 0.237 110 N C -0.975 174.511 175.510 -0.041 0.000 1.148 110 N CA -0.227 52.821 53.050 -0.003 0.000 0.854 110 N CB 1.141 39.632 38.487 0.006 0.000 1.115 110 N HN 0.161 nan 8.380 nan 0.000 0.492 111 V N 0.502 120.376 119.914 -0.067 0.000 2.760 111 V HA 0.598 4.719 4.120 0.001 0.000 0.309 111 V C -0.098 175.848 176.094 -0.246 0.000 1.077 111 V CA -1.054 61.124 62.300 -0.203 0.000 0.910 111 V CB 1.536 33.189 31.823 -0.285 0.000 1.008 111 V HN 0.115 nan 8.190 nan 0.000 0.424 112 K N 3.295 123.502 120.400 -0.323 0.000 2.358 112 K HA 0.852 5.173 4.320 0.001 0.000 0.260 112 K C -1.232 175.133 176.600 -0.391 0.000 0.956 112 K CA -0.396 55.757 56.287 -0.224 0.000 0.834 112 K CB 1.296 33.732 32.500 -0.107 0.000 1.102 112 K HN 0.505 nan 8.250 nan 0.000 0.431 113 F N 0.728 120.575 119.950 -0.171 0.000 2.432 113 F HA 0.752 5.280 4.527 0.002 0.000 0.329 113 F C 0.748 176.219 175.800 -0.547 0.000 1.076 113 F CA -0.724 56.979 58.000 -0.496 0.000 1.018 113 F CB 2.690 41.213 39.000 -0.794 0.000 1.201 113 F HN 0.640 nan 8.300 nan 0.000 0.489 114 A N 2.636 125.095 122.820 -0.602 0.000 2.509 114 A HA 0.399 4.720 4.320 0.001 0.000 0.282 114 A C -1.778 175.418 177.584 -0.646 0.000 1.054 114 A CA -0.632 51.157 52.037 -0.414 0.000 0.820 114 A CB 0.509 19.379 19.000 -0.216 0.000 1.333 114 A HN 0.737 nan 8.150 nan 0.000 0.409 115 W N 2.855 123.970 121.300 -0.308 0.000 2.469 115 W HA 0.445 5.106 4.660 0.002 0.000 0.320 115 W C -0.525 175.785 176.519 -0.348 0.000 1.086 115 W CA -0.206 56.937 57.345 -0.337 0.000 1.211 115 W CB 1.154 30.473 29.460 -0.235 0.000 1.298 115 W HN 0.614 nan 8.180 nan 0.000 0.525 116 H N 2.097 121.287 119.070 0.201 0.000 2.539 116 H HA 0.155 4.712 4.556 0.001 0.000 0.332 116 H C -0.208 175.205 175.328 0.142 0.000 1.031 116 H CA -0.720 55.430 56.048 0.170 0.000 1.206 116 H CB 2.021 31.896 29.762 0.188 0.000 1.446 116 H HN 0.184 nan 8.280 nan 0.000 0.496 117 K N 4.541 125.081 120.400 0.234 0.000 2.219 117 K HA 0.126 4.446 4.320 0.001 0.000 0.280 117 K C -0.363 176.320 176.600 0.139 0.000 1.104 117 K CA 0.035 56.412 56.287 0.150 0.000 0.925 117 K CB 0.199 32.759 32.500 0.101 0.000 1.261 117 K HN 0.896 nan 8.250 nan 0.000 0.445 118 E N 0.867 121.149 120.200 0.138 0.000 2.331 118 E HA 0.122 4.473 4.350 0.001 0.000 0.263 118 E C -1.254 175.414 176.600 0.113 0.000 1.224 118 E CA -1.053 55.420 56.400 0.123 0.000 0.898 118 E CB 0.362 30.153 29.700 0.151 0.000 1.591 118 E HN 0.344 nan 8.360 nan 0.000 0.463 119 T N -1.973 112.648 114.554 0.111 0.000 2.945 119 T HA 0.338 4.689 4.350 0.001 0.000 0.286 119 T C 1.265 176.052 174.700 0.144 0.000 1.025 119 T CA -0.016 62.147 62.100 0.104 0.000 1.039 119 T CB 1.472 70.390 68.868 0.083 0.000 1.068 119 T HN 0.704 nan 8.240 nan 0.000 0.497 120 S N 1.386 117.165 115.700 0.132 0.000 2.372 120 S HA -0.226 4.245 4.470 0.001 0.000 0.227 120 S C 2.223 176.966 174.600 0.237 0.000 1.044 120 S CA 1.874 60.206 58.200 0.219 0.000 1.050 120 S CB -1.349 61.964 63.200 0.189 0.000 0.901 120 S HN 0.816 nan 8.310 nan 0.000 0.447 121 S N 1.777 117.550 115.700 0.123 0.000 2.343 121 S HA -0.188 4.283 4.470 0.001 0.000 0.219 121 S C 1.990 176.600 174.600 0.016 0.000 1.033 121 S CA 1.569 59.791 58.200 0.037 0.000 1.014 121 S CB -0.716 62.496 63.200 0.020 0.000 0.915 121 S HN 0.753 nan 8.310 nan 0.000 0.435 122 E N -0.464 119.769 120.200 0.055 0.000 2.038 122 E HA -0.221 4.130 4.350 0.001 0.000 0.195 122 E C 1.955 178.583 176.600 0.046 0.000 1.000 122 E CA 1.649 58.072 56.400 0.039 0.000 0.803 122 E CB -0.542 29.195 29.700 0.061 0.000 0.750 122 E HN 0.753 nan 8.360 nan 0.000 0.448 123 Y N 2.198 122.501 120.300 0.005 0.000 2.040 123 Y HA -0.381 4.170 4.550 0.001 0.000 0.275 123 Y C 2.728 178.609 175.900 -0.031 0.000 1.171 123 Y CA 2.590 60.701 58.100 0.019 0.000 1.123 123 Y CB -0.376 38.146 38.460 0.103 0.000 0.963 123 Y HN 0.050 nan 8.280 nan 0.000 0.493 124 Q N -0.152 119.666 119.800 0.031 0.000 2.077 124 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 124 Q C 2.233 177.982 176.000 -0.417 0.000 0.989 124 Q CA 2.604 58.156 55.803 -0.418 0.000 0.853 124 Q CB -0.387 27.897 28.738 -0.756 0.000 0.907 124 Q HN 0.538 nan 8.270 nan 0.000 0.418 125 S N 0.576 116.118 115.700 -0.263 0.000 2.359 125 S HA -0.208 4.263 4.470 0.001 0.000 0.222 125 S C 1.820 176.314 174.600 -0.177 0.000 1.038 125 S CA 1.500 59.581 58.200 -0.198 0.000 1.051 125 S CB -0.412 62.714 63.200 -0.122 0.000 0.944 125 S HN 0.408 nan 8.310 nan 0.000 0.433 126 R N 0.655 121.052 120.500 -0.172 0.000 2.132 126 R HA -0.144 4.197 4.340 0.001 0.000 0.233 126 R C 2.526 178.719 176.300 -0.179 0.000 1.125 126 R CA 1.866 57.866 56.100 -0.167 0.000 0.914 126 R CB -0.604 29.580 30.300 -0.193 0.000 0.845 126 R HN 0.330 nan 8.270 nan 0.000 0.431 127 M N 0.444 119.889 119.600 -0.258 0.000 2.124 127 M HA -0.253 4.228 4.480 0.001 0.000 0.253 127 M C 2.275 178.531 176.300 -0.073 0.000 1.077 127 M CA 1.656 56.856 55.300 -0.167 0.000 1.085 127 M CB -1.114 31.411 32.600 -0.124 0.000 1.320 127 M HN 0.189 nan 8.290 nan 0.000 0.404 128 L N -0.045 121.131 121.223 -0.078 0.000 2.129 128 L HA -0.195 4.146 4.340 0.001 0.000 0.212 128 L C 2.332 179.175 176.870 -0.045 0.000 1.087 128 L CA 1.722 56.535 54.840 -0.045 0.000 0.757 128 L CB -1.414 40.600 42.059 -0.074 0.000 0.896 128 L HN 0.450 nan 8.230 nan 0.000 0.434 129 E N -0.318 119.845 120.200 -0.062 0.000 2.110 129 E HA -0.136 4.215 4.350 0.001 0.000 0.193 129 E C 0.728 177.304 176.600 -0.039 0.000 0.988 129 E CA 0.531 56.902 56.400 -0.049 0.000 0.804 129 E CB 0.140 29.808 29.700 -0.055 0.000 0.745 129 E HN 0.443 nan 8.360 nan 0.000 0.458 130 K N 0.046 120.419 120.400 -0.044 0.000 2.380 130 K HA 0.005 4.326 4.320 0.001 0.000 0.267 130 K C 1.191 177.777 176.600 -0.023 0.000 0.990 130 K CA 0.418 56.685 56.287 -0.034 0.000 0.946 130 K CB 0.651 33.128 32.500 -0.037 0.000 0.937 130 K HN -0.041 nan 8.250 nan 0.000 0.491 131 K N 1.890 122.278 120.400 -0.019 0.000 2.044 131 K HA -0.011 4.310 4.320 0.001 0.000 0.204 131 K C 1.245 177.837 176.600 -0.013 0.000 1.045 131 K CA 1.717 57.995 56.287 -0.015 0.000 0.951 131 K CB -0.994 31.497 32.500 -0.014 0.000 0.738 131 K HN 0.775 nan 8.250 nan 0.000 0.443 132 E N -0.009 120.182 120.200 -0.016 0.000 2.383 132 E HA 0.560 4.911 4.350 0.001 0.000 0.264 132 E C -0.294 176.298 176.600 -0.013 0.000 1.050 132 E CA -0.361 56.029 56.400 -0.017 0.000 0.896 132 E CB 0.586 30.271 29.700 -0.024 0.000 0.982 132 E HN 0.482 nan 8.360 nan 0.000 0.424 133 L N 1.328 122.542 121.223 -0.014 0.000 2.307 133 L HA 0.611 4.952 4.340 0.001 0.000 0.284 133 L C 0.500 177.356 176.870 -0.024 0.000 1.023 133 L CA -0.076 54.760 54.840 -0.007 0.000 0.810 133 L CB 1.446 43.498 42.059 -0.011 0.000 1.231 133 L HN 0.795 nan 8.230 nan 0.000 0.423 134 Q N 4.251 124.046 119.800 -0.007 0.000 2.282 134 Q HA 0.620 4.961 4.340 0.001 0.000 0.260 134 Q C -0.754 175.207 176.000 -0.065 0.000 0.964 134 Q CA -0.773 54.988 55.803 -0.069 0.000 0.880 134 Q CB 1.349 30.036 28.738 -0.085 0.000 1.286 134 Q HN 0.571 nan 8.270 nan 0.000 0.445 135 K N -0.040 120.258 120.400 -0.170 0.000 2.177 135 K HA 0.716 5.036 4.320 0.001 0.000 0.238 135 K C -0.975 175.444 176.600 -0.301 0.000 1.015 135 K CA -0.454 55.778 56.287 -0.093 0.000 0.922 135 K CB 1.309 33.767 32.500 -0.070 0.000 1.127 135 K HN 0.811 nan 8.250 nan 0.000 0.469 136 W N -0.693 120.602 121.300 -0.009 0.000 3.083 136 W HA 0.264 4.924 4.660 0.001 0.000 0.333 136 W C 0.502 177.037 176.519 0.026 0.000 1.217 136 W CA -0.557 56.796 57.345 0.014 0.000 1.170 136 W CB 1.067 30.543 29.460 0.026 0.000 1.437 136 W HN 0.512 nan 8.180 nan 0.000 0.557 137 D N 0.440 121.017 120.400 0.295 0.000 2.301 137 D HA 0.064 4.705 4.640 0.001 0.000 0.206 137 D C -0.385 176.129 176.300 0.356 0.000 0.979 137 D CA 1.040 55.172 54.000 0.220 0.000 0.874 137 D CB 0.742 41.606 40.800 0.107 0.000 0.968 137 D HN 0.007 nan 8.370 nan 0.000 0.510 138 F N 1.182 121.239 119.950 0.179 0.000 2.607 138 F HA 0.402 4.930 4.527 0.001 0.000 0.322 138 F C -1.473 174.381 175.800 0.089 0.000 1.176 138 F CA -1.051 57.033 58.000 0.140 0.000 0.977 138 F CB 1.104 40.188 39.000 0.140 0.000 1.242 138 F HN -0.330 nan 8.300 nan 0.000 0.465 139 I N 5.252 125.536 120.570 -0.476 0.000 2.693 139 I HA 0.519 4.690 4.170 0.001 0.000 0.303 139 I C -1.282 174.408 176.117 -0.712 0.000 1.025 139 I CA -0.913 60.056 61.300 -0.551 0.000 1.086 139 I CB 2.398 40.180 38.000 -0.363 0.000 1.268 139 I HN 0.732 nan 8.210 nan 0.000 0.440 140 H N 3.096 121.823 119.070 -0.571 0.000 3.079 140 H HA 0.642 5.198 4.556 0.001 0.000 0.356 140 H C -1.738 173.412 175.328 -0.297 0.000 1.221 140 H CA -1.240 54.547 56.048 -0.435 0.000 1.185 140 H CB 1.274 30.801 29.762 -0.392 0.000 1.882 140 H HN 0.473 nan 8.280 nan 0.000 0.543 141 M N 4.032 123.610 119.600 -0.037 0.000 1.980 141 M HA 0.338 4.818 4.480 0.001 0.000 0.282 141 M C -1.252 175.045 176.300 -0.006 0.000 0.878 141 M CA -0.547 54.709 55.300 -0.073 0.000 0.900 141 M CB 1.481 33.972 32.600 -0.182 0.000 1.577 141 M HN 0.427 nan 8.290 nan 0.000 0.396 142 I N 3.403 124.029 120.570 0.093 0.000 2.352 142 I HA 0.136 4.307 4.170 0.001 0.000 0.290 142 I C 0.723 176.886 176.117 0.076 0.000 1.036 142 I CA -0.118 61.221 61.300 0.064 0.000 1.336 142 I CB 0.746 38.817 38.000 0.118 0.000 1.407 142 I HN 0.771 nan 8.210 nan 0.000 0.497 143 Q N 5.581 125.402 119.800 0.035 0.000 2.417 143 Q HA -0.218 4.123 4.340 0.001 0.000 0.350 143 Q C 0.379 176.487 176.000 0.180 0.000 1.364 143 Q CA 0.822 56.714 55.803 0.149 0.000 1.024 143 Q CB -0.957 27.953 28.738 0.286 0.000 1.235 143 Q HN 0.891 nan 8.270 nan 0.000 0.388 144 M N -4.580 114.993 119.600 -0.045 0.000 2.215 144 M HA 0.221 4.701 4.480 0.001 0.000 0.391 144 M C 0.796 176.938 176.300 -0.263 0.000 0.914 144 M CA 0.429 55.740 55.300 0.018 0.000 1.035 144 M CB -0.155 32.551 32.600 0.178 0.000 1.944 144 M HN 0.089 nan 8.290 nan 0.000 0.656 145 L N -0.032 120.904 121.223 -0.478 0.000 2.191 145 L HA -0.119 4.221 4.340 0.001 0.000 0.212 145 L C 1.865 178.412 176.870 -0.538 0.000 1.103 145 L CA 1.509 56.079 54.840 -0.450 0.000 0.769 145 L CB -0.941 40.838 42.059 -0.466 0.000 0.908 145 L HN 0.317 nan 8.230 nan 0.000 0.438 146 Y N -1.059 118.894 120.300 -0.579 0.000 2.228 146 Y HA -0.279 4.272 4.550 0.002 0.000 0.285 146 Y C 1.801 177.299 175.900 -0.670 0.000 1.178 146 Y CA 1.292 58.956 58.100 -0.726 0.000 1.202 146 Y CB -0.992 36.850 38.460 -1.030 0.000 0.974 146 Y HN 0.198 nan 8.280 nan 0.000 0.527 147 Y N -1.453 118.819 120.300 -0.046 0.000 2.493 147 Y HA 0.362 4.913 4.550 0.001 0.000 0.275 147 Y C 0.300 176.163 175.900 -0.062 0.000 1.183 147 Y CA -1.186 56.862 58.100 -0.086 0.000 1.258 147 Y CB -0.603 37.810 38.460 -0.078 0.000 1.108 147 Y HN -0.262 nan 8.280 nan 0.000 0.521 148 V N 0.772 120.674 119.914 -0.021 0.000 2.481 148 V HA 0.173 4.294 4.120 0.001 0.000 0.286 148 V C 1.064 177.141 176.094 -0.027 0.000 1.042 148 V CA -0.821 61.474 62.300 -0.009 0.000 0.928 148 V CB 2.052 33.853 31.823 -0.036 0.000 0.986 148 V HN 0.123 nan 8.190 nan 0.000 0.462 149 K N 2.033 122.428 120.400 -0.008 0.000 2.044 149 K HA 0.003 4.323 4.320 0.001 0.000 0.204 149 K C 0.775 177.359 176.600 -0.028 0.000 1.045 149 K CA 0.878 57.153 56.287 -0.021 0.000 0.951 149 K CB 0.195 32.688 32.500 -0.012 0.000 0.738 149 K HN 0.723 nan 8.250 nan 0.000 0.443 150 D N 1.108 121.497 120.400 -0.017 0.000 2.499 150 D HA 0.058 4.699 4.640 0.001 0.000 0.225 150 D C 1.036 177.332 176.300 -0.007 0.000 1.124 150 D CA -0.143 53.848 54.000 -0.016 0.000 0.938 150 D CB 0.509 41.300 40.800 -0.015 0.000 1.014 150 D HN 0.039 nan 8.370 nan 0.000 0.517 151 I N 3.839 124.394 120.570 -0.025 0.000 2.090 151 I HA -0.142 4.029 4.170 0.001 0.000 0.236 151 I C -0.629 175.487 176.117 -0.001 0.000 1.064 151 I CA 0.802 62.086 61.300 -0.027 0.000 1.324 151 I CB -2.364 35.598 38.000 -0.064 0.000 1.044 151 I HN 0.283 nan 8.210 nan 0.000 0.399 152 P HA -0.208 nan 4.420 nan 0.000 0.217 152 P C 1.733 179.054 177.300 0.035 0.000 1.158 152 P CA 2.562 65.665 63.100 0.005 0.000 0.887 152 P CB -0.055 31.643 31.700 -0.004 0.000 0.792 153 A N -1.579 121.259 122.820 0.031 0.000 1.902 153 A HA -0.207 4.114 4.320 0.001 0.000 0.217 153 A C 2.378 180.019 177.584 0.096 0.000 1.181 153 A CA 2.468 54.531 52.037 0.044 0.000 0.623 153 A CB -1.867 17.136 19.000 0.004 0.000 0.818 153 A HN 0.148 nan 8.150 nan 0.000 0.443 154 T N 0.226 114.845 114.554 0.108 0.000 2.708 154 T HA -0.099 4.252 4.350 0.001 0.000 0.266 154 T C 1.820 176.719 174.700 0.332 0.000 1.037 154 T CA 1.524 63.763 62.100 0.230 0.000 1.146 154 T CB -0.408 68.579 68.868 0.199 0.000 0.865 154 T HN 0.374 nan 8.240 nan 0.000 0.435 155 L N 0.639 121.979 121.223 0.195 0.000 1.989 155 L HA -0.145 4.196 4.340 0.001 0.000 0.211 155 L C 2.701 179.698 176.870 0.211 0.000 1.071 155 L CA 1.690 56.636 54.840 0.175 0.000 0.749 155 L CB -0.507 41.590 42.059 0.065 0.000 0.890 155 L HN 0.233 nan 8.230 nan 0.000 0.431 156 K N -0.241 120.258 120.400 0.165 0.000 2.063 156 K HA -0.259 4.062 4.320 0.001 0.000 0.208 156 K C 2.186 178.907 176.600 0.201 0.000 1.048 156 K CA 1.689 58.076 56.287 0.167 0.000 0.928 156 K CB -0.242 32.328 32.500 0.118 0.000 0.713 156 K HN 0.079 nan 8.250 nan 0.000 0.442 157 F N 0.937 120.902 119.950 0.024 0.000 2.010 157 F HA -0.213 4.315 4.527 0.002 0.000 0.296 157 F C 1.678 177.411 175.800 -0.111 0.000 1.146 157 F CA 1.711 59.647 58.000 -0.108 0.000 1.181 157 F CB -0.750 38.078 39.000 -0.287 0.000 0.965 157 F HN -0.030 nan 8.300 nan 0.000 0.480 158 F N 0.209 120.097 119.950 -0.102 0.000 2.250 158 F HA -0.212 4.316 4.527 0.001 0.000 0.301 158 F C 2.817 178.534 175.800 -0.139 0.000 1.077 158 F CA 1.807 59.670 58.000 -0.227 0.000 1.348 158 F CB -1.282 37.689 39.000 -0.048 0.000 1.040 158 F HN 0.300 nan 8.300 nan 0.000 0.509 159 H N -0.039 119.072 119.070 0.069 0.000 2.353 159 H HA -0.155 4.402 4.556 0.001 0.000 0.300 159 H C 2.346 177.671 175.328 -0.004 0.000 1.090 159 H CA 1.703 57.781 56.048 0.049 0.000 1.327 159 H CB -0.090 29.708 29.762 0.059 0.000 1.383 159 H HN 0.328 nan 8.280 nan 0.000 0.508 160 S N 0.405 115.993 115.700 -0.186 0.000 2.474 160 S HA -0.039 4.432 4.470 0.001 0.000 0.235 160 S C 2.111 176.566 174.600 -0.242 0.000 0.997 160 S CA 0.586 58.645 58.200 -0.234 0.000 0.949 160 S CB -0.524 62.595 63.200 -0.136 0.000 0.766 160 S HN 0.451 nan 8.310 nan 0.000 0.517 161 L N 0.603 121.676 121.223 -0.250 0.000 2.554 161 L HA 0.330 4.671 4.340 0.001 0.000 0.226 161 L C 0.489 177.388 176.870 0.048 0.000 1.137 161 L CA -0.037 54.749 54.840 -0.090 0.000 0.863 161 L CB -0.314 41.718 42.059 -0.046 0.000 0.985 161 L HN 0.289 nan 8.230 nan 0.000 0.451 162 L N 0.145 121.339 121.223 -0.049 0.000 2.416 162 L HA 0.193 4.534 4.340 0.001 0.000 0.272 162 L C 1.111 177.974 176.870 -0.011 0.000 1.161 162 L CA -0.267 54.576 54.840 0.004 0.000 0.845 162 L CB 0.720 42.745 42.059 -0.057 0.000 1.119 162 L HN 0.011 nan 8.230 nan 0.000 0.464 163 G N 1.623 110.445 108.800 0.038 0.000 2.543 163 G HA2 0.265 4.226 3.960 0.001 0.000 0.267 163 G HA3 0.265 4.226 3.960 0.001 0.000 0.267 163 G C -0.403 174.506 174.900 0.014 0.000 1.406 163 G CA -0.459 44.645 45.100 0.007 0.000 1.048 163 G HN 0.501 nan 8.290 nan 0.000 0.548 164 T N 0.762 115.321 114.554 0.009 0.000 2.853 164 T HA 0.151 4.502 4.350 0.001 0.000 0.298 164 T C 0.589 175.311 174.700 0.037 0.000 0.978 164 T CA 0.794 62.905 62.100 0.018 0.000 1.152 164 T CB 0.084 68.957 68.868 0.008 0.000 0.914 164 T HN 0.624 nan 8.240 nan 0.000 0.539 165 N N -0.371 118.361 118.700 0.053 0.000 2.713 165 N HA -0.205 4.536 4.740 0.001 0.000 0.251 165 N C 0.226 175.794 175.510 0.097 0.000 1.117 165 N CA 0.611 53.704 53.050 0.071 0.000 0.770 165 N CB -1.060 37.462 38.487 0.060 0.000 1.137 165 N HN 0.858 nan 8.380 nan 0.000 0.566 166 A N 0.261 123.145 122.820 0.105 0.000 2.310 166 A HA 0.595 4.916 4.320 0.001 0.000 0.260 166 A C 0.523 178.230 177.584 0.206 0.000 1.112 166 A CA 0.447 52.578 52.037 0.157 0.000 0.804 166 A CB 0.663 19.747 19.000 0.140 0.000 1.081 166 A HN 0.188 nan 8.150 nan 0.000 0.499 167 K N -0.473 120.110 120.400 0.305 0.000 2.546 167 K HA 0.451 4.772 4.320 0.001 0.000 0.264 167 K C -1.514 175.245 176.600 0.264 0.000 0.937 167 K CA -0.360 56.127 56.287 0.333 0.000 0.833 167 K CB 2.307 35.054 32.500 0.412 0.000 1.378 167 K HN 0.751 nan 8.250 nan 0.000 0.432 168 M N 3.441 123.136 119.600 0.159 0.000 2.243 168 M HA 0.377 4.858 4.480 0.001 0.000 0.324 168 M C -1.780 174.544 176.300 0.040 0.000 1.031 168 M CA -1.156 54.138 55.300 -0.011 0.000 0.949 168 M CB 1.205 33.829 32.600 0.040 0.000 1.615 168 M HN 0.595 nan 8.290 nan 0.000 0.430 169 L N 6.829 128.011 121.223 -0.069 0.000 2.341 169 L HA 0.724 5.065 4.340 0.001 0.000 0.278 169 L C -1.794 175.083 176.870 0.012 0.000 1.005 169 L CA -0.174 54.712 54.840 0.076 0.000 0.818 169 L CB 1.543 43.729 42.059 0.212 0.000 1.259 169 L HN 0.736 nan 8.230 nan 0.000 0.418 170 I N 5.946 126.522 120.570 0.010 0.000 2.498 170 I HA 0.472 4.642 4.170 0.001 0.000 0.290 170 I C -0.822 175.210 176.117 -0.140 0.000 1.032 170 I CA -0.483 60.774 61.300 -0.071 0.000 1.073 170 I CB 2.062 40.005 38.000 -0.095 0.000 1.251 170 I HN 0.500 nan 8.210 nan 0.000 0.426 171 I N 6.770 127.219 120.570 -0.202 0.000 2.465 171 I HA 0.639 4.809 4.170 0.001 0.000 0.291 171 I C -0.572 175.382 176.117 -0.272 0.000 1.014 171 I CA -0.867 60.222 61.300 -0.353 0.000 1.093 171 I CB 1.949 39.689 38.000 -0.434 0.000 1.267 171 I HN 0.312 nan 8.210 nan 0.000 0.431 172 V N 3.256 123.009 119.914 -0.269 0.000 3.206 172 V HA 0.581 4.702 4.120 0.001 0.000 0.305 172 V C -0.178 175.857 176.094 -0.099 0.000 1.257 172 V CA -1.062 61.140 62.300 -0.162 0.000 1.057 172 V CB 1.579 33.273 31.823 -0.215 0.000 1.075 172 V HN 0.502 nan 8.190 nan 0.000 0.443 173 V N -0.355 119.568 119.914 0.016 0.000 2.740 173 V HA 0.542 4.663 4.120 0.001 0.000 0.303 173 V C 0.788 176.877 176.094 -0.008 0.000 1.054 173 V CA 0.669 62.958 62.300 -0.019 0.000 1.106 173 V CB 0.783 32.543 31.823 -0.105 0.000 0.957 173 V HN 1.471 nan 8.190 nan 0.000 0.486 174 S N 3.674 119.368 115.700 -0.011 0.000 2.572 174 S HA 0.382 4.852 4.470 0.001 0.000 0.279 174 S C 1.515 176.108 174.600 -0.011 0.000 1.341 174 S CA 0.177 58.371 58.200 -0.010 0.000 1.043 174 S CB 0.866 64.066 63.200 -0.001 0.000 0.887 174 S HN 1.466 nan 8.310 nan 0.000 0.516 175 G N 2.350 111.146 108.800 -0.007 0.000 2.514 175 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 175 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 175 G C 0.790 175.667 174.900 -0.040 0.000 1.198 175 G CA 0.943 46.038 45.100 -0.008 0.000 0.780 175 G HN 1.223 nan 8.290 nan 0.000 0.565 176 S N 0.547 116.224 115.700 -0.039 0.000 3.517 176 S HA 0.504 4.975 4.470 0.001 0.000 0.284 176 S C 0.027 174.566 174.600 -0.102 0.000 1.260 176 S CA 0.126 58.288 58.200 -0.064 0.000 0.975 176 S CB -0.158 63.019 63.200 -0.039 0.000 1.540 176 S HN 0.903 nan 8.310 nan 0.000 0.506 177 S N 0.941 116.543 115.700 -0.164 0.000 2.588 177 S HA 0.731 5.202 4.470 0.001 0.000 0.269 177 S C 0.979 175.312 174.600 -0.446 0.000 1.157 177 S CA -0.510 57.541 58.200 -0.249 0.000 0.824 177 S CB 0.739 63.862 63.200 -0.128 0.000 1.126 177 S HN 0.510 nan 8.310 nan 0.000 0.464 178 G N 0.315 108.662 108.800 -0.756 0.000 2.476 178 G HA2 -0.145 3.815 3.960 0.001 0.000 0.218 178 G HA3 -0.145 3.815 3.960 0.001 0.000 0.218 178 G C 0.872 175.232 174.900 -0.901 0.000 1.164 178 G CA 0.902 45.332 45.100 -1.116 0.000 0.768 178 G HN 0.806 nan 8.290 nan 0.000 0.560 179 W N 0.861 121.709 121.300 -0.754 0.000 2.304 179 W HA -0.087 4.574 4.660 0.001 0.000 0.315 179 W C 2.260 178.095 176.519 -1.139 0.000 1.233 179 W CA 1.253 57.961 57.345 -1.062 0.000 1.261 179 W CB -0.530 28.214 29.460 -1.194 0.000 1.150 179 W HN 0.351 nan 8.180 nan 0.000 0.494 180 D N 0.127 120.256 120.400 -0.453 0.000 2.106 180 D HA -0.224 4.416 4.640 0.001 0.000 0.191 180 D C 2.154 178.296 176.300 -0.262 0.000 0.997 180 D CA 2.050 55.905 54.000 -0.241 0.000 0.834 180 D CB 0.015 40.728 40.800 -0.143 0.000 0.956 180 D HN -0.186 nan 8.370 nan 0.000 0.448 181 K N 0.268 120.407 120.400 -0.436 0.000 1.985 181 K HA -0.140 4.180 4.320 0.001 0.000 0.210 181 K C 2.201 178.581 176.600 -0.368 0.000 1.047 181 K CA 0.593 56.595 56.287 -0.475 0.000 0.932 181 K CB -1.323 30.566 32.500 -1.018 0.000 0.716 181 K HN 0.257 nan 8.250 nan 0.000 0.439 182 L N 0.482 121.355 121.223 -0.583 0.000 2.103 182 L HA -0.189 4.152 4.340 0.001 0.000 0.215 182 L C 1.902 178.747 176.870 -0.041 0.000 1.080 182 L CA 1.822 56.494 54.840 -0.279 0.000 0.764 182 L CB -0.565 41.242 42.059 -0.421 0.000 0.890 182 L HN 0.238 nan 8.230 nan 0.000 0.435 183 W N -0.273 120.955 121.300 -0.120 0.000 2.525 183 W HA 0.068 4.729 4.660 0.001 0.000 0.288 183 W C 2.532 179.035 176.519 -0.027 0.000 1.200 183 W CA 0.430 57.672 57.345 -0.171 0.000 1.349 183 W CB -0.918 28.346 29.460 -0.327 0.000 1.102 183 W HN 0.146 nan 8.180 nan 0.000 0.558 184 K N 0.665 121.190 120.400 0.208 0.000 2.103 184 K HA -0.216 4.105 4.320 0.001 0.000 0.207 184 K C 2.024 178.698 176.600 0.123 0.000 1.048 184 K CA 1.801 58.175 56.287 0.146 0.000 0.930 184 K CB -0.119 32.434 32.500 0.089 0.000 0.716 184 K HN 0.020 nan 8.250 nan 0.000 0.444 185 K N -0.522 119.973 120.400 0.159 0.000 2.078 185 K HA -0.046 4.274 4.320 0.001 0.000 0.203 185 K C 1.615 178.205 176.600 -0.018 0.000 1.043 185 K CA 0.864 57.219 56.287 0.113 0.000 0.960 185 K CB 0.132 32.785 32.500 0.255 0.000 0.761 185 K HN 0.029 nan 8.250 nan 0.000 0.448 186 Y N 0.194 120.465 120.300 -0.048 0.000 2.476 186 Y HA 0.219 4.770 4.550 0.001 0.000 0.283 186 Y C 2.106 177.762 175.900 -0.408 0.000 1.109 186 Y CA 0.378 58.333 58.100 -0.242 0.000 1.246 186 Y CB -0.663 37.573 38.460 -0.374 0.000 1.068 186 Y HN 0.216 nan 8.280 nan 0.000 0.552 187 G N 1.019 109.794 108.800 -0.042 0.000 2.808 187 G HA2 -0.459 3.502 3.960 0.001 0.000 0.225 187 G HA3 -0.459 3.502 3.960 0.001 0.000 0.225 187 G C 1.943 176.899 174.900 0.093 0.000 1.210 187 G CA 2.576 47.760 45.100 0.140 0.000 0.777 187 G HN 0.473 nan 8.290 nan 0.000 0.640 188 S N 0.610 116.350 115.700 0.067 0.000 2.400 188 S HA -0.240 4.231 4.470 0.001 0.000 0.234 188 S C 2.002 176.650 174.600 0.080 0.000 1.049 188 S CA 1.806 60.040 58.200 0.056 0.000 1.039 188 S CB -0.386 62.830 63.200 0.027 0.000 0.856 188 S HN 0.595 nan 8.310 nan 0.000 0.465 189 R N 0.367 120.896 120.500 0.049 0.000 2.363 189 R HA 0.404 4.745 4.340 0.001 0.000 0.236 189 R C -0.326 176.261 176.300 0.477 0.000 0.966 189 R CA -0.012 56.188 56.100 0.166 0.000 1.100 189 R CB -0.188 30.186 30.300 0.124 0.000 1.125 189 R HN 0.455 nan 8.270 nan 0.000 0.514 190 F N 1.082 121.175 119.950 0.239 0.000 2.579 190 F HA 0.393 4.921 4.527 0.001 0.000 0.324 190 F C -1.680 174.217 175.800 0.163 0.000 1.058 190 F CA -3.234 54.916 58.000 0.251 0.000 0.944 190 F CB 1.768 40.963 39.000 0.326 0.000 1.245 190 F HN -0.175 nan 8.300 nan 0.000 0.477 191 P HA -0.008 nan 4.420 nan 0.000 0.256 191 P C -0.761 176.603 177.300 0.107 0.000 1.189 191 P CA 0.235 63.442 63.100 0.179 0.000 0.808 191 P CB 0.096 31.884 31.700 0.146 0.000 0.793 192 Q N 3.309 123.142 119.800 0.054 0.000 2.381 192 Q HA 0.106 4.447 4.340 0.001 0.000 0.243 192 Q C 0.081 176.060 176.000 -0.035 0.000 1.154 192 Q CA -0.119 55.665 55.803 -0.032 0.000 0.899 192 Q CB -0.180 28.540 28.738 -0.030 0.000 1.396 192 Q HN 0.500 nan 8.270 nan 0.000 0.485 193 D N 0.456 120.819 120.400 -0.062 0.000 2.340 193 D HA 0.162 4.803 4.640 0.001 0.000 0.251 193 D C -0.319 175.945 176.300 -0.060 0.000 1.080 193 D CA -0.450 53.532 54.000 -0.030 0.000 0.971 193 D CB 1.533 42.334 40.800 0.001 0.000 1.137 193 D HN 0.559 nan 8.370 nan 0.000 0.475 194 D N 1.161 121.547 120.400 -0.023 0.000 2.366 194 D HA -0.035 4.606 4.640 0.001 0.000 0.205 194 D C 1.691 177.982 176.300 -0.016 0.000 1.022 194 D CA 0.036 54.020 54.000 -0.027 0.000 0.868 194 D CB 0.763 41.559 40.800 -0.007 0.000 0.953 194 D HN 0.191 nan 8.370 nan 0.000 0.514 195 L N 0.579 121.809 121.223 0.012 0.000 2.068 195 L HA 0.033 4.374 4.340 0.001 0.000 0.204 195 L C 1.452 178.305 176.870 -0.029 0.000 1.076 195 L CA 0.852 55.714 54.840 0.038 0.000 0.753 195 L CB -0.503 41.652 42.059 0.161 0.000 0.910 195 L HN 0.064 nan 8.230 nan 0.000 0.439 196 C N -0.614 118.621 119.300 -0.108 0.000 2.396 196 C HA 0.563 5.024 4.460 0.001 0.000 0.359 196 C C 0.139 174.999 174.990 -0.217 0.000 1.307 196 C CA -0.363 58.555 59.018 -0.166 0.000 2.392 196 C CB 0.808 28.419 27.740 -0.215 0.000 2.245 196 C HN 0.597 nan 8.230 nan 0.000 0.615 197 Q N 1.465 121.106 119.800 -0.264 0.000 2.443 197 Q HA 0.253 4.594 4.340 0.001 0.000 0.241 197 Q C -1.912 173.936 176.000 -0.254 0.000 0.880 197 Q CA -0.322 55.302 55.803 -0.298 0.000 0.974 197 Q CB 0.792 29.414 28.738 -0.193 0.000 1.482 197 Q HN 0.872 nan 8.270 nan 0.000 0.448 198 Y N 3.832 123.862 120.300 -0.449 0.000 2.569 198 Y HA 0.268 4.819 4.550 0.001 0.000 0.332 198 Y C 0.172 175.887 175.900 -0.308 0.000 1.120 198 Y CA -0.237 57.419 58.100 -0.740 0.000 1.416 198 Y CB 0.579 38.478 38.460 -0.934 0.000 1.210 198 Y HN 0.472 nan 8.280 nan 0.000 0.528 199 I N 2.939 123.537 120.570 0.046 0.000 2.692 199 I HA 0.215 4.386 4.170 0.001 0.000 0.293 199 I C -0.296 175.948 176.117 0.211 0.000 1.200 199 I CA -0.318 61.033 61.300 0.086 0.000 1.036 199 I CB 2.540 40.489 38.000 -0.086 0.000 1.258 199 I HN 0.599 nan 8.210 nan 0.000 0.421 200 T N 0.405 115.050 114.554 0.151 0.000 2.926 200 T HA 0.367 4.718 4.350 0.001 0.000 0.289 200 T C 1.091 175.797 174.700 0.010 0.000 1.054 200 T CA 0.095 62.269 62.100 0.123 0.000 1.015 200 T CB 1.490 70.438 68.868 0.134 0.000 1.167 200 T HN 0.589 nan 8.240 nan 0.000 0.526 201 S N -0.347 115.345 115.700 -0.014 0.000 2.440 201 S HA -0.197 4.274 4.470 0.001 0.000 0.240 201 S C 1.324 175.894 174.600 -0.051 0.000 1.014 201 S CA 1.551 59.719 58.200 -0.053 0.000 0.980 201 S CB -0.823 62.353 63.200 -0.040 0.000 0.775 201 S HN 0.734 nan 8.310 nan 0.000 0.499 202 D N 1.610 121.999 120.400 -0.018 0.000 2.085 202 D HA -0.100 4.541 4.640 0.001 0.000 0.199 202 D C 1.473 177.755 176.300 -0.030 0.000 0.981 202 D CA 1.388 55.379 54.000 -0.014 0.000 0.834 202 D CB -0.376 40.430 40.800 0.010 0.000 0.992 202 D HN 0.413 nan 8.370 nan 0.000 0.457 203 D N 0.563 120.953 120.400 -0.017 0.000 2.172 203 D HA -0.182 4.459 4.640 0.001 0.000 0.196 203 D C 2.234 178.492 176.300 -0.070 0.000 0.999 203 D CA 0.515 54.498 54.000 -0.029 0.000 0.856 203 D CB -0.103 40.686 40.800 -0.018 0.000 0.934 203 D HN 0.186 nan 8.370 nan 0.000 0.453 204 L N 0.863 122.026 121.223 -0.100 0.000 1.994 204 L HA -0.165 4.176 4.340 0.001 0.000 0.208 204 L C 2.854 179.592 176.870 -0.220 0.000 1.071 204 L CA 1.918 56.664 54.840 -0.156 0.000 0.745 204 L CB -1.098 40.855 42.059 -0.177 0.000 0.892 204 L HN 0.151 nan 8.230 nan 0.000 0.431 205 T N -3.881 110.532 114.554 -0.234 0.000 2.833 205 T HA -0.224 4.127 4.350 0.001 0.000 0.269 205 T C 1.749 176.353 174.700 -0.159 0.000 1.054 205 T CA 1.306 63.206 62.100 -0.333 0.000 1.135 205 T CB -0.404 68.360 68.868 -0.174 0.000 0.869 205 T HN 0.420 nan 8.240 nan 0.000 0.466 206 Q N 0.735 120.486 119.800 -0.081 0.000 1.993 206 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 206 Q C 2.615 178.589 176.000 -0.044 0.000 0.984 206 Q CA 1.821 57.603 55.803 -0.034 0.000 0.837 206 Q CB -0.419 28.307 28.738 -0.021 0.000 0.902 206 Q HN 0.551 nan 8.270 nan 0.000 0.423 207 M N 0.415 119.975 119.600 -0.066 0.000 2.082 207 M HA -0.217 4.264 4.480 0.001 0.000 0.258 207 M C 2.277 178.540 176.300 -0.063 0.000 1.069 207 M CA 1.510 56.774 55.300 -0.059 0.000 1.102 207 M CB -0.562 31.997 32.600 -0.068 0.000 1.336 207 M HN 0.238 nan 8.290 nan 0.000 0.404 208 L N -0.150 121.001 121.223 -0.120 0.000 2.046 208 L HA -0.229 4.112 4.340 0.001 0.000 0.208 208 L C 2.151 179.026 176.870 0.009 0.000 1.077 208 L CA 1.011 55.785 54.840 -0.110 0.000 0.747 208 L CB -0.749 41.114 42.059 -0.327 0.000 0.896 208 L HN 0.288 nan 8.230 nan 0.000 0.432 209 D N 0.117 120.541 120.400 0.039 0.000 2.092 209 D HA -0.175 4.466 4.640 0.001 0.000 0.193 209 D C 1.905 178.235 176.300 0.049 0.000 0.994 209 D CA 1.160 55.222 54.000 0.103 0.000 0.828 209 D CB -0.340 40.517 40.800 0.094 0.000 0.963 209 D HN 0.260 nan 8.370 nan 0.000 0.450 210 N N 0.413 119.127 118.700 0.022 0.000 2.289 210 N HA -0.091 4.650 4.740 0.001 0.000 0.184 210 N C 1.959 177.476 175.510 0.011 0.000 1.016 210 N CA 0.291 53.349 53.050 0.013 0.000 0.872 210 N CB -0.149 38.340 38.487 0.004 0.000 0.973 210 N HN 0.286 nan 8.380 nan 0.000 0.433 211 L N -0.477 120.749 121.223 0.006 0.000 2.313 211 L HA 0.069 4.410 4.340 0.001 0.000 0.214 211 L C 1.349 178.219 176.870 -0.000 0.000 1.119 211 L CA 0.574 55.413 54.840 -0.001 0.000 0.809 211 L CB -0.238 41.812 42.059 -0.015 0.000 0.933 211 L HN 0.241 nan 8.230 nan 0.000 0.449 212 G N 0.170 108.980 108.800 0.016 0.000 2.141 212 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 212 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 212 G C 0.193 175.095 174.900 0.003 0.000 0.982 212 G CA -0.183 44.927 45.100 0.017 0.000 0.662 212 G HN 0.189 nan 8.290 nan 0.000 0.527 213 L N 0.021 121.242 121.223 -0.003 0.000 2.418 213 L HA 0.672 5.013 4.340 0.001 0.000 0.265 213 L C 1.017 177.934 176.870 0.078 0.000 1.143 213 L CA -0.130 54.684 54.840 -0.042 0.000 0.809 213 L CB 0.682 42.659 42.059 -0.137 0.000 1.124 213 L HN 0.254 nan 8.230 nan 0.000 0.456 214 K N 2.673 123.099 120.400 0.043 0.000 2.253 214 K HA 0.474 4.795 4.320 0.001 0.000 0.277 214 K C -0.978 175.676 176.600 0.089 0.000 1.053 214 K CA -0.432 55.866 56.287 0.019 0.000 0.892 214 K CB 0.567 33.071 32.500 0.006 0.000 1.102 214 K HN 0.568 nan 8.250 nan 0.000 0.469 215 Y N -1.601 118.711 120.300 0.020 0.000 2.693 215 Y HA 0.814 5.365 4.550 0.002 0.000 0.331 215 Y C -0.235 175.689 175.900 0.040 0.000 1.092 215 Y CA -1.624 56.502 58.100 0.043 0.000 1.131 215 Y CB 1.756 40.234 38.460 0.029 0.000 1.318 215 Y HN 0.530 nan 8.280 nan 0.000 0.510 216 E N 0.575 120.915 120.200 0.233 0.000 2.287 216 E HA 0.436 4.787 4.350 0.001 0.000 0.274 216 E C -2.061 174.649 176.600 0.183 0.000 0.896 216 E CA -0.597 55.847 56.400 0.073 0.000 0.788 216 E CB 1.736 31.472 29.700 0.061 0.000 1.244 216 E HN 0.987 nan 8.360 nan 0.000 0.408 217 C N 5.584 124.927 119.300 0.071 0.000 2.341 217 C HA 0.681 5.142 4.460 0.001 0.000 0.338 217 C C -1.321 173.620 174.990 -0.082 0.000 1.257 217 C CA -0.275 58.811 59.018 0.113 0.000 1.883 217 C CB -0.522 27.315 27.740 0.161 0.000 2.334 217 C HN 0.728 nan 8.230 nan 0.000 0.524 218 Y N 3.291 123.713 120.300 0.203 0.000 2.391 218 Y HA 0.471 5.022 4.550 0.001 0.000 0.341 218 Y C -0.135 175.913 175.900 0.246 0.000 0.965 218 Y CA -0.601 57.630 58.100 0.219 0.000 1.067 218 Y CB 1.261 39.889 38.460 0.281 0.000 1.199 218 Y HN 0.611 nan 8.280 nan 0.000 0.450 219 D N 3.229 123.819 120.400 0.316 0.000 2.256 219 D HA 0.666 5.307 4.640 0.001 0.000 0.246 219 D C -0.971 175.476 176.300 0.245 0.000 1.042 219 D CA -0.234 53.914 54.000 0.246 0.000 0.841 219 D CB 1.505 42.385 40.800 0.134 0.000 1.223 219 D HN 0.355 nan 8.370 nan 0.000 0.470 220 L N 1.722 123.099 121.223 0.258 0.000 2.388 220 L HA 0.438 4.779 4.340 0.001 0.000 0.264 220 L C -0.830 176.131 176.870 0.152 0.000 0.998 220 L CA -1.273 53.691 54.840 0.207 0.000 0.817 220 L CB 1.999 44.212 42.059 0.256 0.000 1.338 220 L HN 0.165 nan 8.230 nan 0.000 0.414 221 L N 1.750 123.033 121.223 0.100 0.000 2.397 221 L HA 0.524 4.864 4.340 0.001 0.000 0.271 221 L C -0.010 176.903 176.870 0.072 0.000 1.148 221 L CA 0.863 55.742 54.840 0.065 0.000 0.825 221 L CB 1.422 43.503 42.059 0.036 0.000 1.117 221 L HN 0.645 nan 8.230 nan 0.000 0.456 222 S N 2.062 117.799 115.700 0.061 0.000 2.536 222 S HA 0.825 5.296 4.470 0.001 0.000 0.271 222 S C -0.735 173.898 174.600 0.056 0.000 1.134 222 S CA -0.038 58.206 58.200 0.073 0.000 0.897 222 S CB 1.232 64.502 63.200 0.116 0.000 1.094 222 S HN 1.004 nan 8.310 nan 0.000 0.473 223 T N 1.194 115.779 114.554 0.052 0.000 2.930 223 T HA 0.737 5.088 4.350 0.001 0.000 0.290 223 T C -0.585 174.173 174.700 0.097 0.000 1.052 223 T CA -0.825 61.307 62.100 0.053 0.000 1.017 223 T CB 1.655 70.536 68.868 0.021 0.000 1.137 223 T HN 0.659 nan 8.240 nan 0.000 0.511 224 M N 2.792 122.483 119.600 0.152 0.000 2.067 224 M HA 0.315 4.796 4.480 0.001 0.000 0.286 224 M C -1.476 174.899 176.300 0.125 0.000 0.922 224 M CA -0.569 54.846 55.300 0.192 0.000 0.937 224 M CB 1.275 34.117 32.600 0.402 0.000 1.550 224 M HN 0.860 nan 8.290 nan 0.000 0.433 225 D N 5.445 125.892 120.400 0.077 0.000 2.342 225 D HA 0.119 4.760 4.640 0.001 0.000 0.260 225 D C 0.706 177.021 176.300 0.025 0.000 1.278 225 D CA 0.002 54.031 54.000 0.048 0.000 0.910 225 D CB 0.274 41.108 40.800 0.055 0.000 1.079 225 D HN 0.662 nan 8.370 nan 0.000 0.496 226 I N 0.491 121.038 120.570 -0.040 0.000 3.891 226 I HA 0.158 4.329 4.170 0.001 0.000 0.331 226 I C 1.281 177.352 176.117 -0.076 0.000 1.406 226 I CA -0.622 60.610 61.300 -0.112 0.000 1.139 226 I CB 0.180 38.046 38.000 -0.224 0.000 1.056 226 I HN 0.060 nan 8.210 nan 0.000 0.399 227 S N 1.826 117.485 115.700 -0.068 0.000 2.368 227 S HA -0.223 4.248 4.470 0.001 0.000 0.226 227 S C 1.346 175.966 174.600 0.032 0.000 1.044 227 S CA 2.085 60.236 58.200 -0.082 0.000 1.062 227 S CB -0.420 62.747 63.200 -0.055 0.000 0.931 227 S HN 0.587 nan 8.310 nan 0.000 0.440 228 D N 0.247 120.677 120.400 0.050 0.000 2.407 228 D HA 0.011 4.652 4.640 0.001 0.000 0.234 228 D C 0.878 177.273 176.300 0.160 0.000 1.029 228 D CA 0.336 54.389 54.000 0.090 0.000 0.937 228 D CB -0.331 40.496 40.800 0.045 0.000 0.882 228 D HN 0.386 nan 8.370 nan 0.000 0.531 229 C N -0.289 119.142 119.300 0.218 0.000 2.697 229 C HA 0.106 4.567 4.460 0.001 0.000 0.267 229 C C 1.569 176.890 174.990 0.552 0.000 1.278 229 C CA -0.371 58.817 59.018 0.283 0.000 1.708 229 C CB -1.112 26.493 27.740 -0.225 0.000 1.860 229 C HN 0.209 nan 8.230 nan 0.000 0.589 230 F N -0.259 119.780 119.950 0.148 0.000 2.724 230 F HA 0.401 4.929 4.527 0.001 0.000 0.306 230 F C 1.020 176.886 175.800 0.109 0.000 1.100 230 F CA -0.318 57.770 58.000 0.147 0.000 1.255 230 F CB -0.192 38.857 39.000 0.081 0.000 1.072 230 F HN -0.000 nan 8.300 nan 0.000 0.589 231 I N 3.154 123.884 120.570 0.267 0.000 2.268 231 I HA 0.020 4.191 4.170 0.001 0.000 0.298 231 I C -0.070 176.121 176.117 0.123 0.000 1.185 231 I CA -0.556 60.840 61.300 0.160 0.000 1.548 231 I CB -1.007 37.068 38.000 0.126 0.000 1.492 231 I HN 0.063 nan 8.210 nan 0.000 0.711 232 D N 4.633 125.090 120.400 0.094 0.000 2.752 232 D HA -0.134 4.507 4.640 0.001 0.000 0.225 232 D C 1.099 177.426 176.300 0.044 0.000 1.104 232 D CA 1.101 55.130 54.000 0.048 0.000 0.832 232 D CB 0.840 41.649 40.800 0.015 0.000 1.161 232 D HN 0.774 nan 8.370 nan 0.000 0.505 233 G N 2.800 111.622 108.800 0.037 0.000 2.258 233 G HA2 -0.332 3.629 3.960 0.001 0.000 0.233 233 G HA3 -0.332 3.629 3.960 0.001 0.000 0.233 233 G C 0.449 175.377 174.900 0.048 0.000 1.006 233 G CA 0.162 45.282 45.100 0.033 0.000 0.620 233 G HN 0.873 nan 8.290 nan 0.000 0.511 234 N N 1.311 120.051 118.700 0.067 0.000 2.411 234 N HA 0.279 5.019 4.740 0.001 0.000 0.261 234 N C 1.273 176.824 175.510 0.069 0.000 1.248 234 N CA 1.113 54.204 53.050 0.069 0.000 0.885 234 N CB 0.508 39.047 38.487 0.086 0.000 1.062 234 N HN 0.520 nan 8.380 nan 0.000 0.471 235 E N 3.130 123.361 120.200 0.051 0.000 2.031 235 E HA -0.329 4.021 4.350 0.001 0.000 0.193 235 E C 1.189 177.815 176.600 0.044 0.000 0.994 235 E CA 1.254 57.683 56.400 0.047 0.000 0.800 235 E CB -0.077 29.645 29.700 0.036 0.000 0.752 235 E HN 0.748 nan 8.360 nan 0.000 0.447 236 N N -0.081 118.633 118.700 0.025 0.000 2.036 236 N HA -0.159 4.582 4.740 0.001 0.000 0.195 236 N C 1.899 177.402 175.510 -0.011 0.000 1.037 236 N CA 2.262 55.298 53.050 -0.023 0.000 0.855 236 N CB -0.821 37.640 38.487 -0.044 0.000 1.033 236 N HN 0.239 nan 8.380 nan 0.000 0.423 237 G N -0.129 108.697 108.800 0.044 0.000 2.505 237 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 237 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 237 G C 1.290 176.322 174.900 0.220 0.000 1.145 237 G CA 1.395 46.562 45.100 0.113 0.000 0.761 237 G HN 0.362 nan 8.290 nan 0.000 0.571 238 D N 0.257 120.780 120.400 0.204 0.000 2.104 238 D HA -0.069 4.572 4.640 0.001 0.000 0.194 238 D C 2.678 179.103 176.300 0.207 0.000 0.994 238 D CA 0.515 54.655 54.000 0.233 0.000 0.830 238 D CB -0.372 40.509 40.800 0.134 0.000 0.959 238 D HN 0.319 nan 8.370 nan 0.000 0.452 239 L N 0.226 121.514 121.223 0.109 0.000 1.970 239 L HA -0.193 4.148 4.340 0.001 0.000 0.212 239 L C 2.610 179.525 176.870 0.075 0.000 1.071 239 L CA 0.852 55.737 54.840 0.077 0.000 0.751 239 L CB -0.478 41.586 42.059 0.009 0.000 0.889 239 L HN 0.097 nan 8.230 nan 0.000 0.432 240 L N -1.697 119.524 121.223 -0.003 0.000 1.997 240 L HA -0.308 4.033 4.340 0.001 0.000 0.216 240 L C 2.495 179.347 176.870 -0.029 0.000 1.074 240 L CA 2.004 56.810 54.840 -0.057 0.000 0.763 240 L CB -0.873 41.072 42.059 -0.190 0.000 0.890 240 L HN 0.382 nan 8.230 nan 0.000 0.434 241 W N 0.791 122.065 121.300 -0.044 0.000 2.305 241 W HA -0.274 4.387 4.660 0.001 0.000 0.308 241 W C 2.528 178.959 176.519 -0.147 0.000 1.226 241 W CA 1.392 58.665 57.345 -0.121 0.000 1.253 241 W CB -0.300 29.151 29.460 -0.015 0.000 1.146 241 W HN 0.240 nan 8.180 nan 0.000 0.507 242 D N -0.918 119.620 120.400 0.231 0.000 2.149 242 D HA -0.205 4.436 4.640 0.001 0.000 0.198 242 D C 1.831 178.224 176.300 0.155 0.000 0.990 242 D CA 1.415 55.525 54.000 0.184 0.000 0.839 242 D CB -0.614 40.305 40.800 0.199 0.000 0.948 242 D HN 0.080 nan 8.370 nan 0.000 0.460 243 F N 1.545 121.482 119.950 -0.022 0.000 2.060 243 F HA -0.098 4.430 4.527 0.001 0.000 0.295 243 F C 2.360 178.175 175.800 0.025 0.000 1.120 243 F CA 0.981 58.966 58.000 -0.025 0.000 1.205 243 F CB -0.643 38.317 39.000 -0.067 0.000 0.986 243 F HN -0.149 nan 8.300 nan 0.000 0.470 244 L N -0.293 120.902 121.223 -0.047 0.000 2.043 244 L HA -0.264 4.077 4.340 0.001 0.000 0.212 244 L C 2.301 179.139 176.870 -0.054 0.000 1.075 244 L CA 2.041 56.789 54.840 -0.153 0.000 0.752 244 L CB -1.569 40.215 42.059 -0.458 0.000 0.891 244 L HN 0.353 nan 8.230 nan 0.000 0.432 245 T N -4.333 110.056 114.554 -0.275 0.000 3.100 245 T HA 0.009 4.360 4.350 0.001 0.000 0.253 245 T C 0.919 175.458 174.700 -0.269 0.000 1.118 245 T CA 0.327 62.046 62.100 -0.635 0.000 1.058 245 T CB -0.001 68.151 68.868 -1.193 0.000 0.953 245 T HN 0.266 nan 8.240 nan 0.000 0.515 246 E N 1.032 121.203 120.200 -0.047 0.000 2.403 246 E HA -0.165 4.186 4.350 0.001 0.000 0.241 246 E C -0.705 175.968 176.600 0.122 0.000 1.201 246 E CA 1.001 57.455 56.400 0.091 0.000 0.721 246 E CB -1.867 27.928 29.700 0.157 0.000 1.245 246 E HN 0.792 nan 8.360 nan 0.000 0.392 247 T N -1.460 113.149 114.554 0.092 0.000 2.906 247 T HA 0.598 4.949 4.350 0.001 0.000 0.295 247 T C -0.002 174.808 174.700 0.183 0.000 1.075 247 T CA -0.445 61.742 62.100 0.145 0.000 1.005 247 T CB 1.510 70.480 68.868 0.171 0.000 1.136 247 T HN 0.152 nan 8.240 nan 0.000 0.498 248 C N 2.418 121.816 119.300 0.163 0.000 2.539 248 C HA 0.313 4.774 4.460 0.001 0.000 0.392 248 C C 1.301 176.371 174.990 0.133 0.000 1.269 248 C CA -0.539 58.566 59.018 0.145 0.000 2.250 248 C CB -0.735 27.072 27.740 0.112 0.000 2.584 248 C HN 0.993 nan 8.230 nan 0.000 0.589 249 N N 1.106 119.880 118.700 0.124 0.000 2.696 249 N HA -0.232 4.509 4.740 0.001 0.000 0.254 249 N C 0.598 176.156 175.510 0.080 0.000 0.988 249 N CA 0.709 53.815 53.050 0.093 0.000 0.775 249 N CB -0.753 37.760 38.487 0.043 0.000 0.933 249 N HN 0.835 nan 8.380 nan 0.000 0.539 250 F N 1.656 121.604 119.950 -0.002 0.000 2.138 250 F HA -0.462 4.066 4.527 0.001 0.000 0.290 250 F C 2.054 177.787 175.800 -0.111 0.000 1.133 250 F CA 2.646 60.615 58.000 -0.051 0.000 1.280 250 F CB -0.619 38.369 39.000 -0.021 0.000 0.924 250 F HN 0.295 nan 8.300 nan 0.000 0.528 251 N N 0.520 119.079 118.700 -0.236 0.000 2.053 251 N HA -0.281 4.460 4.740 0.001 0.000 0.200 251 N C 1.724 177.045 175.510 -0.316 0.000 1.041 251 N CA 2.201 55.035 53.050 -0.360 0.000 0.882 251 N CB -1.146 37.213 38.487 -0.212 0.000 1.080 251 N HN 0.463 nan 8.380 nan 0.000 0.481 252 A N -0.368 122.344 122.820 -0.181 0.000 2.264 252 A HA 0.122 4.443 4.320 0.001 0.000 0.207 252 A C 1.588 179.085 177.584 -0.143 0.000 1.196 252 A CA 1.898 53.853 52.037 -0.138 0.000 0.778 252 A CB -0.771 18.183 19.000 -0.077 0.000 0.779 252 A HN 0.654 nan 8.150 nan 0.000 0.483 253 T N -2.464 111.966 114.554 -0.206 0.000 3.262 253 T HA 0.673 5.024 4.350 0.001 0.000 0.300 253 T C 0.308 174.870 174.700 -0.230 0.000 0.959 253 T CA 0.676 62.676 62.100 -0.166 0.000 0.936 253 T CB -0.082 68.729 68.868 -0.094 0.000 1.169 253 T HN 0.809 nan 8.240 nan 0.000 0.532 254 A N 1.332 123.924 122.820 -0.380 0.000 2.423 254 A HA 0.837 5.158 4.320 0.001 0.000 0.304 254 A C -3.008 174.409 177.584 -0.279 0.000 1.104 254 A CA -1.735 50.061 52.037 -0.402 0.000 0.757 254 A CB 0.843 19.314 19.000 -0.881 0.000 1.313 254 A HN 0.066 nan 8.150 nan 0.000 0.423 255 P HA 0.180 nan 4.420 nan 0.000 0.270 255 P C -1.857 175.385 177.300 -0.097 0.000 1.242 255 P CA -0.917 62.130 63.100 -0.087 0.000 0.768 255 P CB 0.505 32.194 31.700 -0.018 0.000 0.820 256 P HA -0.261 nan 4.420 nan 0.000 0.218 256 P C 1.101 178.372 177.300 -0.049 0.000 1.146 256 P CA 1.942 64.980 63.100 -0.104 0.000 0.813 256 P CB -0.342 31.301 31.700 -0.096 0.000 0.778 257 D N 0.731 121.118 120.400 -0.022 0.000 2.116 257 D HA -0.216 4.425 4.640 0.001 0.000 0.193 257 D C 2.038 178.364 176.300 0.044 0.000 0.998 257 D CA 1.769 55.773 54.000 0.007 0.000 0.836 257 D CB -1.042 39.765 40.800 0.012 0.000 0.951 257 D HN 0.164 nan 8.370 nan 0.000 0.449 258 L N -0.208 121.061 121.223 0.076 0.000 2.007 258 L HA 0.067 4.408 4.340 0.001 0.000 0.205 258 L C 2.451 179.437 176.870 0.193 0.000 1.073 258 L CA 2.053 57.004 54.840 0.184 0.000 0.744 258 L CB -0.544 41.674 42.059 0.266 0.000 0.898 258 L HN 0.210 nan 8.230 nan 0.000 0.435 259 R N -0.481 120.069 120.500 0.083 0.000 2.261 259 R HA -0.188 4.153 4.340 0.001 0.000 0.236 259 R C 1.843 178.113 176.300 -0.051 0.000 1.141 259 R CA 1.169 57.258 56.100 -0.018 0.000 1.001 259 R CB -0.223 29.937 30.300 -0.233 0.000 0.866 259 R HN 0.599 nan 8.270 nan 0.000 0.468 260 A N 0.607 123.425 122.820 -0.003 0.000 1.903 260 A HA -0.085 4.235 4.320 0.001 0.000 0.213 260 A C 1.785 179.395 177.584 0.042 0.000 1.185 260 A CA 0.844 52.877 52.037 -0.006 0.000 0.628 260 A CB -0.122 18.874 19.000 -0.006 0.000 0.830 260 A HN 0.415 nan 8.150 nan 0.000 0.446 261 E N 0.091 120.357 120.200 0.110 0.000 2.072 261 E HA -0.114 4.237 4.350 0.001 0.000 0.191 261 E C 1.938 178.637 176.600 0.164 0.000 0.985 261 E CA 0.913 57.405 56.400 0.154 0.000 0.801 261 E CB -0.283 29.555 29.700 0.229 0.000 0.750 261 E HN 0.564 nan 8.360 nan 0.000 0.452 262 L N 0.699 122.041 121.223 0.198 0.000 1.961 262 L HA -0.149 4.191 4.340 0.001 0.000 0.210 262 L C 2.684 179.607 176.870 0.089 0.000 1.072 262 L CA 1.447 56.350 54.840 0.105 0.000 0.749 262 L CB -1.040 41.180 42.059 0.268 0.000 0.889 262 L HN 0.271 nan 8.230 nan 0.000 0.432 263 G N -0.208 108.657 108.800 0.109 0.000 2.597 263 G HA2 -0.437 3.524 3.960 0.001 0.000 0.222 263 G HA3 -0.437 3.524 3.960 0.001 0.000 0.222 263 G C 1.774 176.619 174.900 -0.091 0.000 1.135 263 G CA 2.006 47.045 45.100 -0.101 0.000 0.759 263 G HN 0.434 nan 8.290 nan 0.000 0.595 264 K N 0.452 120.845 120.400 -0.011 0.000 1.975 264 K HA -0.023 4.298 4.320 0.001 0.000 0.210 264 K C 2.128 178.712 176.600 -0.026 0.000 1.041 264 K CA 1.618 57.916 56.287 0.019 0.000 0.942 264 K CB -1.343 31.166 32.500 0.015 0.000 0.729 264 K HN 0.241 nan 8.250 nan 0.000 0.439 265 D N 0.593 120.931 120.400 -0.103 0.000 2.220 265 D HA -0.143 4.497 4.640 0.001 0.000 0.198 265 D C 1.829 177.767 176.300 -0.602 0.000 1.001 265 D CA 1.397 55.187 54.000 -0.351 0.000 0.875 265 D CB 0.035 40.648 40.800 -0.311 0.000 0.921 265 D HN 0.424 nan 8.370 nan 0.000 0.454 266 L N -0.068 120.994 121.223 -0.267 0.000 2.179 266 L HA -0.133 4.207 4.340 0.001 0.000 0.208 266 L C 2.761 179.687 176.870 0.094 0.000 1.096 266 L CA 1.093 55.884 54.840 -0.082 0.000 0.779 266 L CB -0.613 41.428 42.059 -0.031 0.000 0.922 266 L HN 0.027 nan 8.230 nan 0.000 0.443 267 Q N 0.526 120.438 119.800 0.186 0.000 2.466 267 Q HA -0.045 4.296 4.340 0.001 0.000 0.210 267 Q C 0.686 176.712 176.000 0.043 0.000 0.961 267 Q CA 0.635 56.523 55.803 0.142 0.000 0.953 267 Q CB -0.539 28.353 28.738 0.256 0.000 1.011 267 Q HN 0.381 nan 8.270 nan 0.000 0.516 268 E N 0.310 120.505 120.200 -0.007 0.000 2.314 268 E HA 0.238 4.588 4.350 0.001 0.000 0.262 268 E C -1.475 175.164 176.600 0.066 0.000 1.093 268 E CA -2.044 54.349 56.400 -0.012 0.000 0.908 268 E CB 1.419 31.053 29.700 -0.109 0.000 1.091 268 E HN 0.109 nan 8.360 nan 0.000 0.425 269 P HA -0.234 nan 4.420 nan 0.000 0.211 269 P C 0.431 177.805 177.300 0.123 0.000 1.179 269 P CA 1.768 64.913 63.100 0.076 0.000 0.910 269 P CB -0.104 31.625 31.700 0.047 0.000 0.785 270 E N -1.386 118.925 120.200 0.186 0.000 2.444 270 E HA -0.179 4.172 4.350 0.001 0.000 0.204 270 E C 1.198 177.897 176.600 0.165 0.000 1.049 270 E CA 1.048 57.558 56.400 0.184 0.000 0.872 270 E CB -0.749 29.097 29.700 0.244 0.000 0.791 270 E HN 0.250 nan 8.360 nan 0.000 0.548 271 F N 0.463 120.374 119.950 -0.063 0.000 2.532 271 F HA 0.284 4.811 4.527 0.002 0.000 0.278 271 F C 0.922 176.672 175.800 -0.082 0.000 0.975 271 F CA -0.086 57.876 58.000 -0.063 0.000 1.292 271 F CB 0.369 39.416 39.000 0.077 0.000 1.112 271 F HN -0.186 nan 8.300 nan 0.000 0.703 272 S N -0.955 114.873 115.700 0.212 0.000 2.661 272 S HA 0.856 5.327 4.470 0.001 0.000 0.285 272 S C -0.971 173.651 174.600 0.037 0.000 1.138 272 S CA -0.703 57.561 58.200 0.108 0.000 0.855 272 S CB 1.965 65.256 63.200 0.152 0.000 1.136 272 S HN 0.167 nan 8.310 nan 0.000 0.484 273 A N 0.436 123.258 122.820 0.002 0.000 2.386 273 A HA 0.828 5.149 4.320 0.001 0.000 0.311 273 A C -0.405 177.163 177.584 -0.027 0.000 1.068 273 A CA -0.826 51.203 52.037 -0.013 0.000 0.743 273 A CB 0.892 19.879 19.000 -0.021 0.000 1.258 273 A HN 0.982 nan 8.150 nan 0.000 0.429 274 K N 0.744 121.124 120.400 -0.033 0.000 2.227 274 K HA 0.712 5.033 4.320 0.001 0.000 0.280 274 K C 0.173 176.750 176.600 -0.039 0.000 1.041 274 K CA 0.227 56.484 56.287 -0.049 0.000 0.905 274 K CB 0.562 33.031 32.500 -0.052 0.000 1.068 274 K HN 1.541 nan 8.250 nan 0.000 0.470 275 K N 0.734 121.108 120.400 -0.043 0.000 2.750 275 K HA 0.759 5.080 4.320 0.001 0.000 0.272 275 K C 1.188 177.767 176.600 -0.034 0.000 0.975 275 K CA 0.488 56.755 56.287 -0.033 0.000 1.410 275 K CB -0.849 31.633 32.500 -0.030 0.000 3.286 275 K HN 1.231 nan 8.250 nan 0.000 1.039 276 E N 0.864 121.046 120.200 -0.031 0.000 2.574 276 E HA 0.376 4.727 4.350 0.001 0.000 0.306 276 E C 1.328 177.907 176.600 -0.034 0.000 1.166 276 E CA 0.817 57.200 56.400 -0.029 0.000 1.263 276 E CB -1.970 27.715 29.700 -0.026 0.000 1.078 276 E HN 2.137 nan 8.360 nan 0.000 0.481 277 G N -1.189 107.588 108.800 -0.038 0.000 2.196 277 G HA2 -0.121 3.840 3.960 0.001 0.000 0.268 277 G HA3 -0.121 3.840 3.960 0.001 0.000 0.268 277 G C 0.794 175.654 174.900 -0.066 0.000 0.975 277 G CA 1.386 46.459 45.100 -0.046 0.000 0.648 277 G HN 1.569 nan 8.290 nan 0.000 0.538 278 K N -0.182 120.179 120.400 -0.065 0.000 2.087 278 K HA 0.845 5.166 4.320 0.001 0.000 0.255 278 K C 0.016 176.554 176.600 -0.103 0.000 0.988 278 K CA 0.091 56.331 56.287 -0.079 0.000 0.915 278 K CB 1.813 34.281 32.500 -0.054 0.000 1.043 278 K HN 0.944 nan 8.250 nan 0.000 0.457 279 V N 3.168 122.999 119.914 -0.138 0.000 2.326 279 V HA 0.353 4.473 4.120 0.001 0.000 0.281 279 V C -0.533 175.514 176.094 -0.078 0.000 1.015 279 V CA -0.629 61.576 62.300 -0.158 0.000 0.823 279 V CB 0.627 32.245 31.823 -0.342 0.000 1.009 279 V HN 0.694 nan 8.190 nan 0.000 0.436 280 L N 5.420 126.624 121.223 -0.031 0.000 2.265 280 L HA 0.503 4.844 4.340 0.001 0.000 0.289 280 L C -0.421 176.487 176.870 0.062 0.000 1.033 280 L CA -0.430 54.419 54.840 0.014 0.000 0.814 280 L CB 1.254 43.310 42.059 -0.005 0.000 1.203 280 L HN 0.496 nan 8.230 nan 0.000 0.423 281 F N 3.845 123.737 119.950 -0.098 0.000 2.445 281 F HA 0.173 4.701 4.527 0.002 0.000 0.359 281 F C 0.875 176.595 175.800 -0.132 0.000 1.101 281 F CA -0.652 57.261 58.000 -0.145 0.000 1.177 281 F CB 0.528 39.395 39.000 -0.221 0.000 1.110 281 F HN 0.456 nan 8.300 nan 0.000 0.522 282 N N 4.630 122.927 118.700 -0.671 0.000 2.412 282 N HA -0.099 4.641 4.740 0.001 0.000 0.279 282 N C -0.114 175.057 175.510 -0.564 0.000 1.287 282 N CA 0.445 53.179 53.050 -0.525 0.000 0.948 282 N CB -0.274 37.947 38.487 -0.443 0.000 1.255 282 N HN 0.652 nan 8.380 nan 0.000 0.485 283 N N 2.043 120.641 118.700 -0.170 0.000 2.321 283 N HA 0.103 4.844 4.740 0.001 0.000 0.242 283 N C -0.780 174.804 175.510 0.124 0.000 1.141 283 N CA -0.307 52.813 53.050 0.116 0.000 0.864 283 N CB 0.181 38.873 38.487 0.342 0.000 1.100 283 N HN 0.346 nan 8.380 nan 0.000 0.510 284 T N 0.785 115.353 114.554 0.023 0.000 2.923 284 T HA -0.003 4.348 4.350 0.001 0.000 0.320 284 T C 0.202 174.936 174.700 0.058 0.000 1.074 284 T CA 0.536 62.661 62.100 0.041 0.000 1.131 284 T CB 0.366 69.235 68.868 0.002 0.000 1.058 284 T HN 0.140 nan 8.240 nan 0.000 0.535 285 L N 1.450 122.710 121.223 0.062 0.000 2.323 285 L HA 0.597 4.937 4.340 0.001 0.000 0.265 285 L C 0.174 177.007 176.870 -0.063 0.000 1.012 285 L CA -0.889 53.925 54.840 -0.043 0.000 0.820 285 L CB 2.198 44.183 42.059 -0.123 0.000 1.334 285 L HN 0.510 nan 8.230 nan 0.000 0.427 286 S N 0.574 116.134 115.700 -0.233 0.000 2.502 286 S HA 0.676 5.147 4.470 0.001 0.000 0.304 286 S C -1.141 173.222 174.600 -0.395 0.000 1.097 286 S CA -0.398 57.720 58.200 -0.136 0.000 1.045 286 S CB 1.013 64.175 63.200 -0.064 0.000 1.019 286 S HN 0.243 nan 8.310 nan 0.000 0.481 287 F N 3.011 122.907 119.950 -0.089 0.000 2.403 287 F HA 0.550 5.077 4.527 0.001 0.000 0.355 287 F C 0.033 175.871 175.800 0.063 0.000 1.119 287 F CA -0.689 57.191 58.000 -0.201 0.000 1.007 287 F CB 0.712 39.252 39.000 -0.766 0.000 1.194 287 F HN 0.309 nan 8.300 nan 0.000 0.443 288 I N 4.164 124.834 120.570 0.167 0.000 2.377 288 I HA 0.520 4.690 4.170 0.001 0.000 0.293 288 I C -0.757 175.510 176.117 0.250 0.000 0.987 288 I CA -1.018 60.411 61.300 0.215 0.000 1.185 288 I CB 1.725 39.765 38.000 0.068 0.000 1.341 288 I HN 0.179 nan 8.210 nan 0.000 0.455 289 V N 7.250 127.368 119.914 0.339 0.000 2.555 289 V HA 0.517 4.638 4.120 0.001 0.000 0.302 289 V C -0.134 176.131 176.094 0.286 0.000 1.038 289 V CA -0.510 61.984 62.300 0.323 0.000 0.887 289 V CB 2.202 34.260 31.823 0.392 0.000 0.991 289 V HN 0.482 nan 8.190 nan 0.000 0.434 290 I N 3.602 124.319 120.570 0.244 0.000 2.465 290 I HA 0.457 4.628 4.170 0.001 0.000 0.291 290 I C -0.155 176.103 176.117 0.235 0.000 1.014 290 I CA -0.727 60.711 61.300 0.229 0.000 1.093 290 I CB 1.977 40.093 38.000 0.193 0.000 1.267 290 I HN 0.521 nan 8.210 nan 0.000 0.431 291 E N 4.038 124.364 120.200 0.211 0.000 2.349 291 E HA 0.478 4.828 4.350 0.001 0.000 0.265 291 E C -0.009 176.764 176.600 0.289 0.000 1.064 291 E CA -0.376 56.148 56.400 0.207 0.000 0.886 291 E CB 1.305 31.096 29.700 0.152 0.000 1.036 291 E HN 0.650 nan 8.360 nan 0.000 0.413 292 A N 0.000 122.955 122.820 0.225 0.000 2.254 292 A HA 0.000 4.321 4.320 0.001 0.000 0.244 292 A CA 0.000 52.143 52.037 0.176 0.000 0.836 292 A CB 0.000 19.027 19.000 0.046 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486