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 2aow_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRSLFSDHGK YVESFRRFLN HSTEHQCMQE FMDKKLPGII GRIGDTKSEI DATA SEQUENCE KILSIGGGAG EIDLQILSKV QAQYPGVCIN NEVVEPSAEQ IAKYKELVAK DATA SEQUENCE ISNLENVKFA 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 0.000 176.344 176.300 0.074 0.000 1.140 5 M CA 0.000 55.342 55.300 0.071 0.000 0.988 5 M CB 0.000 32.667 32.600 0.111 0.000 1.302 6 R N 1.809 122.350 120.500 0.067 0.000 2.294 6 R HA 0.786 5.125 4.340 -0.002 0.000 0.319 6 R C 0.202 176.547 176.300 0.074 0.000 0.984 6 R CA -0.215 55.924 56.100 0.064 0.000 0.861 6 R CB 0.888 31.220 30.300 0.054 0.000 1.104 6 R HN 0.821 nan 8.270 nan 0.000 0.451 7 S N 1.531 117.276 115.700 0.075 0.000 2.573 7 S HA 0.068 4.537 4.470 -0.002 0.000 0.277 7 S C 1.194 175.846 174.600 0.086 0.000 1.346 7 S CA -0.075 58.172 58.200 0.078 0.000 1.034 7 S CB 0.746 63.993 63.200 0.078 0.000 0.879 7 S HN 0.843 nan 8.310 nan 0.000 0.528 8 L N 2.505 123.785 121.223 0.094 0.000 2.265 8 L HA 0.099 4.438 4.340 -0.002 0.000 0.215 8 L C 2.611 179.621 176.870 0.234 0.000 1.117 8 L CA 2.247 57.172 54.840 0.141 0.000 0.782 8 L CB -1.222 40.898 42.059 0.101 0.000 0.914 8 L HN 0.871 nan 8.230 nan 0.000 0.441 9 F N -2.318 117.744 119.950 0.187 0.000 2.699 9 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 9 F C 2.260 178.067 175.800 0.011 0.000 1.154 9 F CA 1.084 59.133 58.000 0.081 0.000 1.457 9 F CB -1.081 37.924 39.000 0.008 0.000 1.106 9 F HN 0.273 nan 8.300 nan 0.000 0.585 10 S N -1.352 114.382 115.700 0.056 0.000 2.605 10 S HA 0.140 4.609 4.470 -0.002 0.000 0.217 10 S C -0.031 174.610 174.600 0.068 0.000 0.958 10 S CA 0.498 58.724 58.200 0.043 0.000 0.919 10 S CB -0.311 62.914 63.200 0.043 0.000 0.780 10 S HN 0.589 nan 8.310 nan 0.000 0.507 11 D N 0.327 120.790 120.400 0.104 0.000 2.656 11 D HA 0.153 4.792 4.640 -0.002 0.000 0.303 11 D C 0.876 177.295 176.300 0.199 0.000 1.199 11 D CA -0.378 53.701 54.000 0.132 0.000 0.797 11 D CB -0.177 40.695 40.800 0.120 0.000 1.170 11 D HN 0.028 nan 8.370 nan 0.000 0.509 12 H N 1.722 120.834 119.070 0.070 0.000 2.355 12 H HA -0.267 4.288 4.556 -0.002 0.000 0.282 12 H C 1.599 177.005 175.328 0.130 0.000 1.131 12 H CA 2.493 58.580 56.048 0.065 0.000 1.158 12 H CB -0.146 29.623 29.762 0.011 0.000 1.351 12 H HN 0.502 nan 8.280 nan 0.000 0.469 13 G N -0.447 108.524 108.800 0.285 0.000 2.414 13 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.215 13 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.215 13 G C 2.100 177.123 174.900 0.206 0.000 1.188 13 G CA 2.347 47.568 45.100 0.202 0.000 0.783 13 G HN 0.690 nan 8.290 nan 0.000 0.537 14 K N -0.005 120.504 120.400 0.181 0.000 2.103 14 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 14 K C 2.158 178.868 176.600 0.183 0.000 1.048 14 K CA 1.617 57.997 56.287 0.155 0.000 0.930 14 K CB -1.105 31.474 32.500 0.130 0.000 0.716 14 K HN 0.518 nan 8.250 nan 0.000 0.444 15 Y N 1.103 121.486 120.300 0.137 0.000 2.036 15 Y HA -0.258 4.291 4.550 -0.001 0.000 0.273 15 Y C 2.401 178.437 175.900 0.227 0.000 1.135 15 Y CA 2.159 60.352 58.100 0.154 0.000 1.106 15 Y CB -0.497 37.995 38.460 0.054 0.000 0.976 15 Y HN 0.001 nan 8.280 nan 0.000 0.483 16 V N 0.777 120.966 119.914 0.459 0.000 2.222 16 V HA -0.404 3.715 4.120 -0.002 0.000 0.252 16 V C 2.414 178.668 176.094 0.268 0.000 1.060 16 V CA 2.400 64.938 62.300 0.397 0.000 1.027 16 V CB -0.819 31.205 31.823 0.334 0.000 0.644 16 V HN 0.461 nan 8.190 nan 0.000 0.448 17 E N 0.114 120.423 120.200 0.181 0.000 2.097 17 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 17 E C 2.480 179.120 176.600 0.067 0.000 1.000 17 E CA 1.796 58.262 56.400 0.110 0.000 0.804 17 E CB -0.562 29.190 29.700 0.088 0.000 0.740 17 E HN 0.621 nan 8.360 nan 0.000 0.454 18 S N 0.476 116.216 115.700 0.067 0.000 2.368 18 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 18 S C 1.645 176.208 174.600 -0.062 0.000 1.029 18 S CA 0.813 59.029 58.200 0.028 0.000 0.988 18 S CB -0.361 62.887 63.200 0.079 0.000 0.838 18 S HN 0.279 nan 8.310 nan 0.000 0.462 19 F N 3.141 122.996 119.950 -0.158 0.000 2.126 19 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 19 F C 2.665 178.410 175.800 -0.093 0.000 1.096 19 F CA 1.740 59.627 58.000 -0.189 0.000 1.255 19 F CB -0.766 38.240 39.000 0.010 0.000 0.997 19 F HN 0.142 nan 8.300 nan 0.000 0.479 20 R N 0.569 120.998 120.500 -0.118 0.000 2.092 20 R HA -0.028 4.311 4.340 -0.002 0.000 0.231 20 R C 2.300 178.487 176.300 -0.188 0.000 1.119 20 R CA 1.927 57.930 56.100 -0.162 0.000 0.970 20 R CB -2.132 28.173 30.300 0.007 0.000 0.864 20 R HN 0.457 nan 8.270 nan 0.000 0.440 21 R N -0.184 120.226 120.500 -0.150 0.000 2.148 21 R HA 0.071 4.410 4.340 -0.002 0.000 0.227 21 R C 2.061 178.256 176.300 -0.174 0.000 1.103 21 R CA 1.547 57.567 56.100 -0.133 0.000 0.983 21 R CB -1.352 28.830 30.300 -0.196 0.000 0.874 21 R HN 0.716 nan 8.270 nan 0.000 0.451 22 F N 1.219 120.852 119.950 -0.529 0.000 2.084 22 F HA 0.015 4.541 4.527 -0.002 0.000 0.296 22 F C 2.000 177.565 175.800 -0.391 0.000 1.111 22 F CA 1.491 59.104 58.000 -0.645 0.000 1.224 22 F CB -0.363 37.824 39.000 -1.355 0.000 0.991 22 F HN 0.095 nan 8.300 nan 0.000 0.471 23 L N 0.299 121.071 121.223 -0.752 0.000 2.046 23 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 23 L C 2.134 178.777 176.870 -0.380 0.000 1.077 23 L CA 1.456 55.914 54.840 -0.638 0.000 0.747 23 L CB -1.001 40.782 42.059 -0.459 0.000 0.896 23 L HN 0.196 nan 8.230 nan 0.000 0.432 24 N N -0.475 118.086 118.700 -0.231 0.000 2.585 24 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 24 N C 0.465 175.828 175.510 -0.245 0.000 1.102 24 N CA 0.987 53.946 53.050 -0.151 0.000 0.920 24 N CB 0.011 38.481 38.487 -0.029 0.000 0.963 24 N HN 0.480 nan 8.380 nan 0.000 0.447 25 H N -1.554 117.361 119.070 -0.259 0.000 2.575 25 H HA 0.257 4.812 4.556 -0.002 0.000 0.256 25 H C -0.325 174.873 175.328 -0.217 0.000 1.162 25 H CA -0.513 55.419 56.048 -0.194 0.000 0.969 25 H CB 0.439 30.113 29.762 -0.147 0.000 1.796 25 H HN 0.033 nan 8.280 nan 0.000 0.607 26 S N -1.654 113.913 115.700 -0.222 0.000 2.596 26 S HA 0.232 4.701 4.470 -0.002 0.000 0.270 26 S C 0.619 175.112 174.600 -0.177 0.000 1.155 26 S CA -0.430 57.638 58.200 -0.220 0.000 0.827 26 S CB 1.520 64.462 63.200 -0.430 0.000 1.130 26 S HN 0.132 nan 8.310 nan 0.000 0.467 27 T N -2.313 112.189 114.554 -0.086 0.000 3.312 27 T HA 0.223 4.572 4.350 -0.002 0.000 0.251 27 T C 1.008 175.713 174.700 0.008 0.000 1.012 27 T CA 0.471 62.554 62.100 -0.028 0.000 0.925 27 T CB -0.231 68.642 68.868 0.009 0.000 1.049 27 T HN 0.699 nan 8.240 nan 0.000 0.583 28 E N 1.706 121.878 120.200 -0.047 0.000 2.038 28 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 28 E C 1.868 178.533 176.600 0.108 0.000 1.000 28 E CA 1.689 58.113 56.400 0.039 0.000 0.803 28 E CB -0.416 29.248 29.700 -0.060 0.000 0.750 28 E HN 0.746 nan 8.360 nan 0.000 0.448 29 H N -0.325 118.743 119.070 -0.003 0.000 2.395 29 H HA 0.067 4.622 4.556 -0.001 0.000 0.299 29 H C 2.004 177.364 175.328 0.052 0.000 1.070 29 H CA 1.762 57.833 56.048 0.038 0.000 1.356 29 H CB 0.020 29.784 29.762 0.003 0.000 1.401 29 H HN 0.267 nan 8.280 nan 0.000 0.524 30 Q N -0.465 119.391 119.800 0.094 0.000 2.124 30 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 30 Q C 2.429 178.453 176.000 0.041 0.000 0.977 30 Q CA 1.585 57.418 55.803 0.051 0.000 0.850 30 Q CB -0.496 28.266 28.738 0.040 0.000 0.901 30 Q HN 0.557 nan 8.270 nan 0.000 0.429 31 C N 0.247 119.591 119.300 0.075 0.000 2.432 31 C HA -0.115 4.344 4.460 -0.002 0.000 0.277 31 C C 2.687 177.775 174.990 0.164 0.000 1.249 31 C CA 1.043 60.137 59.018 0.128 0.000 1.725 31 C CB -0.881 26.971 27.740 0.187 0.000 2.028 31 C HN 0.674 nan 8.230 nan 0.000 0.477 32 M N -0.116 119.580 119.600 0.159 0.000 2.159 32 M HA -0.192 4.287 4.480 -0.002 0.000 0.263 32 M C 2.364 178.716 176.300 0.088 0.000 1.063 32 M CA 1.964 57.382 55.300 0.197 0.000 1.110 32 M CB -0.527 32.129 32.600 0.094 0.000 1.374 32 M HN 0.560 nan 8.290 nan 0.000 0.411 33 Q N 0.260 120.042 119.800 -0.030 0.000 2.170 33 Q HA -0.228 4.111 4.340 -0.002 0.000 0.203 33 Q C 1.843 177.835 176.000 -0.013 0.000 0.976 33 Q CA 1.475 57.258 55.803 -0.033 0.000 0.858 33 Q CB -0.004 28.708 28.738 -0.043 0.000 0.907 33 Q HN 0.485 nan 8.270 nan 0.000 0.433 34 E N -0.602 119.597 120.200 -0.002 0.000 2.110 34 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 34 E C 1.603 178.151 176.600 -0.087 0.000 0.988 34 E CA 0.882 57.262 56.400 -0.034 0.000 0.804 34 E CB -0.108 29.584 29.700 -0.013 0.000 0.745 34 E HN 0.412 nan 8.360 nan 0.000 0.458 35 F N 0.883 120.695 119.950 -0.230 0.000 2.113 35 F HA -0.202 4.324 4.527 -0.002 0.000 0.297 35 F C 2.190 177.849 175.800 -0.234 0.000 1.103 35 F CA 1.210 58.986 58.000 -0.373 0.000 1.248 35 F CB -0.092 38.497 39.000 -0.685 0.000 0.999 35 F HN 0.027 nan 8.300 nan 0.000 0.475 36 M N 0.150 119.720 119.600 -0.051 0.000 2.202 36 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 36 M C 1.481 177.682 176.300 -0.166 0.000 1.063 36 M CA 1.438 56.690 55.300 -0.079 0.000 1.097 36 M CB -1.268 31.337 32.600 0.009 0.000 1.382 36 M HN 0.176 nan 8.290 nan 0.000 0.413 37 D N -0.266 120.036 120.400 -0.163 0.000 2.259 37 D HA 0.002 4.641 4.640 -0.002 0.000 0.216 37 D C 1.853 178.033 176.300 -0.199 0.000 0.961 37 D CA 0.870 54.781 54.000 -0.149 0.000 0.878 37 D CB 0.002 40.743 40.800 -0.098 0.000 1.009 37 D HN 0.350 nan 8.370 nan 0.000 0.490 38 K N 0.094 120.341 120.400 -0.254 0.000 2.356 38 K HA 0.121 4.440 4.320 -0.002 0.000 0.195 38 K C 1.618 177.987 176.600 -0.385 0.000 1.037 38 K CA 0.533 56.659 56.287 -0.268 0.000 1.014 38 K CB 0.751 33.119 32.500 -0.220 0.000 0.815 38 K HN -0.082 nan 8.250 nan 0.000 0.507 39 K N -0.245 119.787 120.400 -0.613 0.000 2.424 39 K HA 0.103 4.422 4.320 -0.002 0.000 0.200 39 K C 1.763 177.975 176.600 -0.648 0.000 1.279 39 K CA -0.010 55.812 56.287 -0.776 0.000 0.918 39 K CB -0.218 31.473 32.500 -1.349 0.000 1.287 39 K HN -0.058 nan 8.250 nan 0.000 0.502 40 L N 3.168 123.999 121.223 -0.655 0.000 1.990 40 L HA -0.128 4.211 4.340 -0.002 0.000 0.213 40 L C -1.135 175.606 176.870 -0.215 0.000 1.072 40 L CA 2.109 56.756 54.840 -0.322 0.000 0.755 40 L CB -1.360 40.588 42.059 -0.185 0.000 0.889 40 L HN -0.006 nan 8.230 nan 0.000 0.432 41 P HA -0.191 nan 4.420 nan 0.000 0.217 41 P C 1.581 178.806 177.300 -0.125 0.000 1.158 41 P CA 2.113 65.125 63.100 -0.147 0.000 0.887 41 P CB -0.430 31.184 31.700 -0.143 0.000 0.792 42 G N -1.067 107.649 108.800 -0.141 0.000 2.402 42 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 42 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 42 G C 1.517 176.390 174.900 -0.047 0.000 1.162 42 G CA 0.535 45.579 45.100 -0.092 0.000 0.777 42 G HN 0.234 nan 8.290 nan 0.000 0.539 43 I N 1.214 121.753 120.570 -0.051 0.000 2.113 43 I HA -0.126 4.043 4.170 -0.002 0.000 0.238 43 I C 2.324 178.456 176.117 0.025 0.000 1.070 43 I CA 1.149 62.472 61.300 0.038 0.000 1.332 43 I CB -0.213 37.848 38.000 0.101 0.000 1.044 43 I HN 0.283 nan 8.210 nan 0.000 0.402 44 I N -0.723 119.804 120.570 -0.071 0.000 3.686 44 I HA 0.201 4.370 4.170 -0.002 0.000 0.308 44 I C 1.928 178.050 176.117 0.010 0.000 1.254 44 I CA 0.379 61.609 61.300 -0.116 0.000 1.175 44 I CB -0.951 36.849 38.000 -0.334 0.000 1.009 44 I HN 0.015 nan 8.210 nan 0.000 0.459 45 G N 1.499 110.308 108.800 0.015 0.000 2.475 45 G HA2 -0.221 3.739 3.960 -0.002 0.000 0.220 45 G HA3 -0.221 3.739 3.960 -0.002 0.000 0.220 45 G C 1.645 176.606 174.900 0.102 0.000 1.125 45 G CA 0.507 45.621 45.100 0.023 0.000 0.755 45 G HN 0.484 nan 8.290 nan 0.000 0.565 46 R N -0.754 119.833 120.500 0.145 0.000 2.572 46 R HA 0.268 4.607 4.340 -0.002 0.000 0.370 46 R C 1.853 178.259 176.300 0.177 0.000 1.005 46 R CA -0.138 56.081 56.100 0.198 0.000 1.146 46 R CB 0.145 30.513 30.300 0.113 0.000 1.390 46 R HN 0.509 nan 8.270 nan 0.000 0.553 47 I N -3.399 117.249 120.570 0.129 0.000 3.083 47 I HA 0.131 4.301 4.170 -0.002 0.000 0.273 47 I C 1.393 177.435 176.117 -0.124 0.000 1.297 47 I CA 1.353 62.674 61.300 0.036 0.000 1.452 47 I CB 0.089 38.118 38.000 0.049 0.000 1.078 47 I HN 0.042 nan 8.210 nan 0.000 0.484 48 G N -0.183 108.424 108.800 -0.321 0.000 2.762 48 G HA2 0.033 3.993 3.960 -0.002 0.000 0.209 48 G HA3 0.033 3.993 3.960 -0.002 0.000 0.209 48 G C 0.034 174.766 174.900 -0.280 0.000 1.134 48 G CA -0.222 44.369 45.100 -0.849 0.000 0.781 48 G HN 0.307 nan 8.290 nan 0.000 0.528 49 D N 1.682 122.154 120.400 0.120 0.000 2.772 49 D HA 0.158 4.797 4.640 -0.002 0.000 0.227 49 D C 1.600 177.934 176.300 0.057 0.000 1.114 49 D CA 1.820 55.921 54.000 0.169 0.000 0.832 49 D CB 0.151 41.034 40.800 0.138 0.000 1.154 49 D HN 0.475 nan 8.370 nan 0.000 0.514 50 T N -1.067 113.523 114.554 0.060 0.000 6.386 50 T HA -0.286 4.064 4.350 -0.002 0.000 0.278 50 T C 0.042 174.737 174.700 -0.008 0.000 2.163 50 T CA 1.266 63.379 62.100 0.023 0.000 3.541 50 T CB -1.855 67.022 68.868 0.014 0.000 1.383 50 T HN 0.575 nan 8.240 nan 0.000 1.186 51 K N 1.062 121.441 120.400 -0.036 0.000 2.203 51 K HA 0.661 4.981 4.320 -0.002 0.000 0.251 51 K C 0.907 177.470 176.600 -0.062 0.000 0.944 51 K CA -0.279 55.970 56.287 -0.064 0.000 0.829 51 K CB 1.855 34.293 32.500 -0.103 0.000 1.125 51 K HN 0.239 nan 8.250 nan 0.000 0.430 52 S N 0.360 116.028 115.700 -0.053 0.000 2.582 52 S HA 0.049 4.518 4.470 -0.002 0.000 0.234 52 S C 0.050 174.616 174.600 -0.058 0.000 0.961 52 S CA -0.274 57.901 58.200 -0.042 0.000 0.953 52 S CB -0.205 62.978 63.200 -0.028 0.000 0.800 52 S HN 0.707 nan 8.310 nan 0.000 0.471 53 E N 0.514 120.663 120.200 -0.085 0.000 2.388 53 E HA 0.427 4.777 4.350 -0.002 0.000 0.289 53 E C -1.830 174.698 176.600 -0.120 0.000 0.944 53 E CA -0.662 55.682 56.400 -0.094 0.000 0.792 53 E CB 1.296 30.941 29.700 -0.092 0.000 1.239 53 E HN 0.346 nan 8.360 nan 0.000 0.412 54 I N 4.453 124.953 120.570 -0.117 0.000 2.355 54 I HA 0.321 4.490 4.170 -0.002 0.000 0.288 54 I C -0.285 175.814 176.117 -0.030 0.000 0.999 54 I CA -0.861 60.374 61.300 -0.108 0.000 1.163 54 I CB 1.434 39.336 38.000 -0.164 0.000 1.316 54 I HN 0.262 nan 8.210 nan 0.000 0.454 55 K N 7.918 128.327 120.400 0.015 0.000 2.253 55 K HA 0.571 4.890 4.320 -0.002 0.000 0.277 55 K C -0.697 176.172 176.600 0.449 0.000 1.053 55 K CA -0.421 55.956 56.287 0.150 0.000 0.892 55 K CB 1.847 34.257 32.500 -0.150 0.000 1.102 55 K HN 0.529 nan 8.250 nan 0.000 0.469 56 I N 4.101 124.919 120.570 0.414 0.000 2.378 56 I HA 0.214 4.383 4.170 -0.002 0.000 0.291 56 I C -0.797 175.329 176.117 0.014 0.000 0.992 56 I CA -1.129 60.347 61.300 0.294 0.000 1.154 56 I CB 1.423 39.568 38.000 0.242 0.000 1.315 56 I HN 0.298 nan 8.210 nan 0.000 0.448 57 L N 7.338 128.363 121.223 -0.330 0.000 2.319 57 L HA 0.460 4.799 4.340 -0.002 0.000 0.281 57 L C -0.141 176.271 176.870 -0.762 0.000 1.005 57 L CA -0.017 54.333 54.840 -0.816 0.000 0.828 57 L CB 1.438 42.667 42.059 -1.383 0.000 1.227 57 L HN 0.601 nan 8.230 nan 0.000 0.415 58 S N 5.718 121.004 115.700 -0.689 0.000 2.438 58 S HA 0.587 5.056 4.470 -0.002 0.000 0.316 58 S C -0.263 174.016 174.600 -0.534 0.000 1.084 58 S CA -0.765 56.952 58.200 -0.804 0.000 1.107 58 S CB 1.012 63.935 63.200 -0.462 0.000 0.981 58 S HN 0.431 nan 8.310 nan 0.000 0.466 59 I N 3.132 123.382 120.570 -0.535 0.000 2.241 59 I HA 0.543 4.712 4.170 -0.002 0.000 0.294 59 I C 0.879 176.880 176.117 -0.194 0.000 1.145 59 I CA 0.364 61.420 61.300 -0.406 0.000 1.261 59 I CB -0.772 36.899 38.000 -0.549 0.000 1.475 59 I HN 1.102 nan 8.210 nan 0.000 0.533 60 G N 3.296 112.032 108.800 -0.106 0.000 2.873 60 G HA2 0.119 4.078 3.960 -0.002 0.000 0.507 60 G HA3 0.119 4.078 3.960 -0.002 0.000 0.507 60 G C 0.098 175.059 174.900 0.101 0.000 1.440 60 G CA -0.505 44.600 45.100 0.009 0.000 1.016 60 G HN 0.704 nan 8.290 nan 0.000 0.615 61 G N -0.120 108.761 108.800 0.135 0.000 3.502 61 G HA2 0.482 4.441 3.960 -0.002 0.000 0.267 61 G HA3 0.482 4.441 3.960 -0.002 0.000 0.267 61 G C 1.342 176.437 174.900 0.325 0.000 1.090 61 G CA 0.949 46.230 45.100 0.302 0.000 0.795 61 G HN 1.490 nan 8.290 nan 0.000 0.535 62 G N 0.591 109.512 108.800 0.201 0.000 2.464 62 G HA2 0.229 4.188 3.960 -0.002 0.000 0.217 62 G HA3 0.229 4.188 3.960 -0.002 0.000 0.217 62 G C 1.146 176.165 174.900 0.198 0.000 1.138 62 G CA 0.938 46.132 45.100 0.158 0.000 0.793 62 G HN 0.564 nan 8.290 nan 0.000 0.539 63 A N 0.800 123.755 122.820 0.225 0.000 3.159 63 A HA 0.594 4.913 4.320 -0.002 0.000 0.301 63 A C 1.970 179.640 177.584 0.144 0.000 1.271 63 A CA 0.625 52.790 52.037 0.214 0.000 0.998 63 A CB -0.389 18.744 19.000 0.222 0.000 1.101 63 A HN 0.315 nan 8.150 nan 0.000 0.610 64 G N 1.424 110.233 108.800 0.015 0.000 2.547 64 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.221 64 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.221 64 G C 1.329 176.098 174.900 -0.218 0.000 1.140 64 G CA 1.358 46.208 45.100 -0.417 0.000 0.760 64 G HN 0.694 nan 8.290 nan 0.000 0.583 65 E N 0.524 120.700 120.200 -0.040 0.000 2.274 65 E HA -0.048 4.301 4.350 -0.002 0.000 0.194 65 E C 2.332 178.996 176.600 0.107 0.000 0.996 65 E CA 0.489 56.916 56.400 0.046 0.000 0.840 65 E CB -0.348 29.415 29.700 0.105 0.000 0.772 65 E HN 0.418 nan 8.360 nan 0.000 0.491 66 I N 1.940 122.585 120.570 0.126 0.000 2.400 66 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 66 I C 1.388 177.557 176.117 0.087 0.000 1.109 66 I CA 0.883 62.237 61.300 0.090 0.000 1.425 66 I CB -1.031 37.017 38.000 0.079 0.000 1.094 66 I HN -0.022 nan 8.210 nan 0.000 0.425 67 D N 1.171 121.654 120.400 0.138 0.000 2.116 67 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 67 D C 2.419 178.848 176.300 0.215 0.000 0.998 67 D CA 1.224 55.369 54.000 0.242 0.000 0.836 67 D CB -0.168 40.874 40.800 0.404 0.000 0.951 67 D HN 0.208 nan 8.370 nan 0.000 0.449 68 L N 0.073 121.388 121.223 0.153 0.000 2.083 68 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 68 L C 2.490 179.428 176.870 0.114 0.000 1.083 68 L CA 1.062 55.991 54.840 0.148 0.000 0.752 68 L CB -0.382 41.728 42.059 0.085 0.000 0.899 68 L HN 0.117 nan 8.230 nan 0.000 0.433 69 Q N -0.081 119.772 119.800 0.087 0.000 2.224 69 Q HA -0.184 4.155 4.340 -0.002 0.000 0.203 69 Q C 2.273 178.307 176.000 0.056 0.000 0.970 69 Q CA 1.002 56.843 55.803 0.063 0.000 0.865 69 Q CB 0.232 29.000 28.738 0.049 0.000 0.922 69 Q HN 0.462 nan 8.270 nan 0.000 0.445 70 I N 0.595 121.210 120.570 0.075 0.000 2.163 70 I HA -0.295 3.875 4.170 -0.002 0.000 0.240 70 I C 2.293 178.448 176.117 0.063 0.000 1.081 70 I CA 1.188 62.529 61.300 0.069 0.000 1.353 70 I CB -1.194 36.879 38.000 0.121 0.000 1.054 70 I HN 0.311 nan 8.210 nan 0.000 0.407 71 L N 0.502 121.790 121.223 0.109 0.000 1.990 71 L HA -0.293 4.046 4.340 -0.002 0.000 0.213 71 L C 2.868 179.776 176.870 0.063 0.000 1.072 71 L CA 1.882 56.778 54.840 0.093 0.000 0.755 71 L CB -0.902 41.237 42.059 0.133 0.000 0.889 71 L HN 0.306 nan 8.230 nan 0.000 0.432 72 S N 0.087 115.826 115.700 0.066 0.000 2.380 72 S HA -0.255 4.214 4.470 -0.002 0.000 0.229 72 S C 2.113 176.725 174.600 0.021 0.000 1.050 72 S CA 1.756 59.982 58.200 0.045 0.000 1.100 72 S CB -0.137 63.087 63.200 0.040 0.000 0.984 72 S HN 0.287 nan 8.310 nan 0.000 0.434 73 K N 0.521 120.923 120.400 0.004 0.000 2.147 73 K HA 0.034 4.353 4.320 -0.002 0.000 0.205 73 K C 2.208 178.799 176.600 -0.014 0.000 1.049 73 K CA 1.061 57.333 56.287 -0.024 0.000 0.936 73 K CB -0.952 31.515 32.500 -0.055 0.000 0.722 73 K HN 0.423 nan 8.250 nan 0.000 0.446 74 V N 1.450 121.365 119.914 0.003 0.000 2.407 74 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 74 V C 2.375 178.533 176.094 0.107 0.000 1.041 74 V CA 1.396 63.722 62.300 0.043 0.000 1.040 74 V CB -0.380 31.444 31.823 0.001 0.000 0.671 74 V HN 0.330 nan 8.190 nan 0.000 0.455 75 Q N -0.292 119.549 119.800 0.069 0.000 2.170 75 Q HA -0.151 4.188 4.340 -0.002 0.000 0.203 75 Q C 2.333 178.367 176.000 0.057 0.000 0.976 75 Q CA 1.564 57.411 55.803 0.073 0.000 0.858 75 Q CB -0.306 28.464 28.738 0.053 0.000 0.907 75 Q HN 0.683 nan 8.270 nan 0.000 0.433 76 A N 0.393 123.229 122.820 0.026 0.000 1.969 76 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 76 A C 1.938 179.491 177.584 -0.052 0.000 1.169 76 A CA 1.400 53.430 52.037 -0.011 0.000 0.635 76 A CB -0.226 18.759 19.000 -0.025 0.000 0.810 76 A HN 0.210 nan 8.150 nan 0.000 0.445 77 Q N -1.736 118.029 119.800 -0.058 0.000 2.331 77 Q HA 0.038 4.377 4.340 -0.002 0.000 0.203 77 Q C -0.680 175.027 176.000 -0.487 0.000 0.944 77 Q CA 0.981 56.628 55.803 -0.260 0.000 0.892 77 Q CB -0.073 28.512 28.738 -0.256 0.000 0.983 77 Q HN 0.684 nan 8.270 nan 0.000 0.482 78 Y N -0.084 120.200 120.300 -0.028 0.000 2.535 78 Y HA 0.413 4.962 4.550 -0.001 0.000 0.351 78 Y C -2.227 173.664 175.900 -0.016 0.000 1.050 78 Y CA -2.912 55.175 58.100 -0.021 0.000 1.168 78 Y CB 0.966 39.413 38.460 -0.021 0.000 1.116 78 Y HN 0.025 nan 8.280 nan 0.000 0.654 79 P HA 0.071 nan 4.420 nan 0.000 0.265 79 P C 1.115 178.451 177.300 0.061 0.000 1.187 79 P CA 1.833 64.962 63.100 0.049 0.000 0.766 79 P CB 0.884 32.593 31.700 0.015 0.000 0.820 80 G N 1.058 109.886 108.800 0.047 0.000 2.347 80 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.247 80 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.247 80 G C 0.162 175.084 174.900 0.036 0.000 1.037 80 G CA 0.192 45.315 45.100 0.038 0.000 0.622 80 G HN 0.559 nan 8.290 nan 0.000 0.521 81 V N 2.182 122.127 119.914 0.053 0.000 2.521 81 V HA 0.370 4.489 4.120 -0.002 0.000 0.286 81 V C 1.652 177.745 176.094 -0.002 0.000 1.034 81 V CA -0.305 62.009 62.300 0.023 0.000 1.045 81 V CB 0.850 32.684 31.823 0.018 0.000 0.974 81 V HN 0.768 nan 8.190 nan 0.000 0.480 82 C N 7.616 126.905 119.300 -0.019 0.000 2.648 82 C HA 0.411 4.870 4.460 -0.002 0.000 0.419 82 C C 0.142 175.100 174.990 -0.054 0.000 1.352 82 C CA -0.396 58.603 59.018 -0.031 0.000 1.816 82 C CB -1.540 26.180 27.740 -0.033 0.000 2.598 82 C HN 0.756 nan 8.230 nan 0.000 0.598 83 I N 6.430 126.960 120.570 -0.066 0.000 2.406 83 I HA 0.324 4.493 4.170 -0.002 0.000 0.290 83 I C 0.044 176.082 176.117 -0.131 0.000 0.999 83 I CA -0.043 61.206 61.300 -0.085 0.000 1.124 83 I CB 1.137 39.091 38.000 -0.076 0.000 1.289 83 I HN 0.744 nan 8.210 nan 0.000 0.441 84 N N 5.501 124.144 118.700 -0.095 0.000 2.457 84 N HA 0.186 4.925 4.740 -0.002 0.000 0.250 84 N C -0.940 174.540 175.510 -0.051 0.000 0.982 84 N CA -0.400 52.592 53.050 -0.097 0.000 0.941 84 N CB 0.666 39.125 38.487 -0.047 0.000 1.120 84 N HN 0.510 nan 8.380 nan 0.000 0.505 85 N N 3.066 121.621 118.700 -0.242 0.000 2.469 85 N HA 0.187 4.926 4.740 -0.002 0.000 0.253 85 N C -1.338 174.018 175.510 -0.256 0.000 0.970 85 N CA -0.078 52.835 53.050 -0.228 0.000 0.940 85 N CB 1.128 39.355 38.487 -0.433 0.000 1.128 85 N HN 0.606 nan 8.380 nan 0.000 0.503 86 E N 1.258 121.350 120.200 -0.179 0.000 2.191 86 E HA 0.480 4.829 4.350 -0.002 0.000 0.274 86 E C -0.838 175.497 176.600 -0.441 0.000 0.948 86 E CA -0.878 55.334 56.400 -0.313 0.000 0.802 86 E CB 2.174 31.830 29.700 -0.073 0.000 1.137 86 E HN 0.189 nan 8.360 nan 0.000 0.397 87 V N 3.085 122.672 119.914 -0.545 0.000 2.540 87 V HA 0.269 4.388 4.120 -0.002 0.000 0.302 87 V C -0.534 175.373 176.094 -0.311 0.000 1.035 87 V CA -0.832 61.202 62.300 -0.443 0.000 0.873 87 V CB 1.888 33.383 31.823 -0.546 0.000 0.992 87 V HN 0.409 nan 8.190 nan 0.000 0.428 88 V N 4.106 123.857 119.914 -0.271 0.000 2.294 88 V HA 0.543 4.662 4.120 -0.002 0.000 0.272 88 V C -0.354 175.691 176.094 -0.083 0.000 1.027 88 V CA -0.287 61.905 62.300 -0.180 0.000 0.823 88 V CB 1.216 32.828 31.823 -0.352 0.000 1.030 88 V HN 0.956 nan 8.190 nan 0.000 0.457 89 E N 8.246 128.445 120.200 -0.001 0.000 2.260 89 E HA 0.479 4.828 4.350 -0.002 0.000 0.266 89 E C -2.123 174.492 176.600 0.026 0.000 0.887 89 E CA -1.906 54.503 56.400 0.014 0.000 0.777 89 E CB 2.675 32.402 29.700 0.046 0.000 1.205 89 E HN 0.255 nan 8.360 nan 0.000 0.414 90 P HA -0.087 nan 4.420 nan 0.000 0.219 90 P C 0.294 177.591 177.300 -0.005 0.000 1.150 90 P CA 0.420 63.521 63.100 0.001 0.000 0.814 90 P CB 0.366 32.052 31.700 -0.023 0.000 0.787 91 S N -0.590 115.100 115.700 -0.017 0.000 2.422 91 S HA 0.435 4.905 4.470 -0.002 0.000 0.283 91 S C 1.462 176.061 174.600 -0.002 0.000 1.163 91 S CA -0.141 58.053 58.200 -0.009 0.000 1.054 91 S CB 0.175 63.364 63.200 -0.018 0.000 0.967 91 S HN 0.133 nan 8.310 nan 0.000 0.499 92 A N 4.612 127.429 122.820 -0.005 0.000 1.978 92 A HA -0.011 4.308 4.320 -0.002 0.000 0.220 92 A C 2.184 179.747 177.584 -0.035 0.000 1.170 92 A CA 2.020 54.042 52.037 -0.025 0.000 0.636 92 A CB -1.448 17.539 19.000 -0.022 0.000 0.810 92 A HN 1.044 nan 8.150 nan 0.000 0.448 93 E N -0.774 119.419 120.200 -0.012 0.000 2.077 93 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 93 E C 2.020 178.620 176.600 0.001 0.000 0.989 93 E CA 1.510 57.904 56.400 -0.010 0.000 0.800 93 E CB -0.635 29.071 29.700 0.010 0.000 0.746 93 E HN 0.661 nan 8.360 nan 0.000 0.452 94 Q N -0.292 119.519 119.800 0.018 0.000 2.050 94 Q HA -0.003 4.336 4.340 -0.002 0.000 0.202 94 Q C 2.498 178.527 176.000 0.049 0.000 0.980 94 Q CA 1.328 57.160 55.803 0.049 0.000 0.840 94 Q CB -0.296 28.475 28.738 0.055 0.000 0.898 94 Q HN 0.693 nan 8.270 nan 0.000 0.424 95 I N 0.664 121.217 120.570 -0.029 0.000 2.264 95 I HA -0.291 3.879 4.170 -0.002 0.000 0.248 95 I C 2.336 178.278 176.117 -0.292 0.000 1.111 95 I CA 0.998 62.179 61.300 -0.197 0.000 1.382 95 I CB -0.445 37.395 38.000 -0.267 0.000 1.060 95 I HN 0.070 nan 8.210 nan 0.000 0.418 96 A N 1.119 123.830 122.820 -0.180 0.000 1.851 96 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 96 A C 2.336 179.851 177.584 -0.113 0.000 1.195 96 A CA 1.788 53.724 52.037 -0.168 0.000 0.622 96 A CB -0.539 18.399 19.000 -0.103 0.000 0.831 96 A HN 0.311 nan 8.150 nan 0.000 0.444 97 K N -1.894 118.482 120.400 -0.040 0.000 2.103 97 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 97 K C 1.979 178.590 176.600 0.018 0.000 1.048 97 K CA 1.718 58.001 56.287 -0.006 0.000 0.930 97 K CB -0.393 32.123 32.500 0.026 0.000 0.716 97 K HN 0.577 nan 8.250 nan 0.000 0.444 98 Y N 2.346 122.596 120.300 -0.083 0.000 2.145 98 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 98 Y C 1.903 177.736 175.900 -0.112 0.000 1.145 98 Y CA 1.556 59.643 58.100 -0.022 0.000 1.148 98 Y CB 0.029 38.553 38.460 0.107 0.000 0.981 98 Y HN -0.070 nan 8.280 nan 0.000 0.507 99 K N -0.064 120.278 120.400 -0.096 0.000 2.097 99 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 99 K C 1.955 178.494 176.600 -0.101 0.000 1.049 99 K CA 1.795 57.930 56.287 -0.252 0.000 0.933 99 K CB -0.199 31.989 32.500 -0.521 0.000 0.717 99 K HN 0.477 nan 8.250 nan 0.000 0.442 100 E N 0.920 121.070 120.200 -0.083 0.000 2.023 100 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 100 E C 1.998 178.573 176.600 -0.041 0.000 1.003 100 E CA 1.072 57.440 56.400 -0.054 0.000 0.809 100 E CB -0.194 29.479 29.700 -0.045 0.000 0.755 100 E HN 0.076 nan 8.360 nan 0.000 0.449 101 L N 1.109 122.303 121.223 -0.049 0.000 2.043 101 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 101 L C 2.230 179.065 176.870 -0.059 0.000 1.075 101 L CA 1.556 56.357 54.840 -0.065 0.000 0.752 101 L CB -0.548 41.437 42.059 -0.123 0.000 0.891 101 L HN -0.015 nan 8.230 nan 0.000 0.432 102 V N 0.009 119.889 119.914 -0.056 0.000 2.295 102 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 102 V C 2.784 178.872 176.094 -0.009 0.000 1.049 102 V CA 1.653 63.912 62.300 -0.069 0.000 1.024 102 V CB -1.539 30.207 31.823 -0.127 0.000 0.648 102 V HN 0.610 nan 8.190 nan 0.000 0.447 103 A N -0.434 122.386 122.820 0.001 0.000 2.070 103 A HA -0.180 4.140 4.320 -0.002 0.000 0.220 103 A C 2.122 179.715 177.584 0.015 0.000 1.159 103 A CA 1.421 53.469 52.037 0.018 0.000 0.656 103 A CB -0.388 18.616 19.000 0.007 0.000 0.800 103 A HN 0.577 nan 8.150 nan 0.000 0.453 104 K N -0.744 119.658 120.400 0.003 0.000 2.444 104 K HA 0.266 4.585 4.320 -0.002 0.000 0.193 104 K C -0.252 176.356 176.600 0.014 0.000 1.024 104 K CA 0.136 56.425 56.287 0.005 0.000 1.077 104 K CB 0.142 32.639 32.500 -0.006 0.000 0.833 104 K HN 0.441 nan 8.250 nan 0.000 0.517 105 I N 1.366 121.951 120.570 0.024 0.000 2.359 105 I HA 0.089 4.258 4.170 -0.002 0.000 0.294 105 I C 0.156 176.302 176.117 0.048 0.000 0.987 105 I CA -0.311 61.011 61.300 0.036 0.000 1.225 105 I CB 1.668 39.697 38.000 0.047 0.000 1.366 105 I HN 0.046 nan 8.210 nan 0.000 0.466 106 S N 4.326 120.051 115.700 0.042 0.000 2.410 106 S HA 0.596 5.065 4.470 -0.002 0.000 0.304 106 S C 0.425 175.055 174.600 0.051 0.000 1.095 106 S CA 0.255 58.481 58.200 0.044 0.000 1.089 106 S CB 0.077 63.297 63.200 0.033 0.000 0.968 106 S HN 0.925 nan 8.310 nan 0.000 0.480 107 N N 1.654 120.392 118.700 0.063 0.000 4.679 107 N HA 0.012 4.751 4.740 -0.002 0.000 0.287 107 N C -0.269 175.292 175.510 0.084 0.000 0.850 107 N CA 0.232 53.321 53.050 0.064 0.000 0.684 107 N CB -1.941 nan 38.487 nan 0.000 1.601 107 N HN 0.853 nan 8.380 nan 0.000 0.652 108 L N -0.744 120.541 121.223 0.102 0.000 3.664 108 L HA 0.342 4.681 4.340 -0.002 0.000 0.341 108 L C 2.356 179.290 176.870 0.106 0.000 1.247 108 L CA 0.706 55.622 54.840 0.127 0.000 1.133 108 L CB 0.169 42.358 42.059 0.217 0.000 1.498 108 L HN 0.751 nan 8.230 nan 0.000 0.628 109 E N 1.329 121.580 120.200 0.084 0.000 2.277 109 E HA -0.332 4.017 4.350 -0.002 0.000 0.216 109 E C 1.184 177.812 176.600 0.046 0.000 1.068 109 E CA 2.525 58.965 56.400 0.066 0.000 0.866 109 E CB -1.190 28.541 29.700 0.051 0.000 0.749 109 E HN 0.767 nan 8.360 nan 0.000 0.465 110 N N -0.553 118.169 118.700 0.036 0.000 2.362 110 N HA 0.294 5.033 4.740 -0.002 0.000 0.211 110 N C -0.858 174.642 175.510 -0.017 0.000 1.170 110 N CA -0.003 53.054 53.050 0.013 0.000 0.828 110 N CB 0.732 39.229 38.487 0.017 0.000 1.034 110 N HN 0.293 nan 8.380 nan 0.000 0.475 111 V N 0.281 120.183 119.914 -0.020 0.000 2.760 111 V HA 0.632 4.751 4.120 -0.002 0.000 0.309 111 V C -0.086 175.920 176.094 -0.147 0.000 1.077 111 V CA -1.107 61.115 62.300 -0.130 0.000 0.910 111 V CB 1.471 33.199 31.823 -0.158 0.000 1.008 111 V HN 0.055 nan 8.190 nan 0.000 0.424 112 K N 3.068 123.306 120.400 -0.270 0.000 2.413 112 K HA 0.855 5.174 4.320 -0.002 0.000 0.257 112 K C -1.274 175.091 176.600 -0.392 0.000 0.946 112 K CA -0.427 55.755 56.287 -0.175 0.000 0.823 112 K CB 1.392 33.844 32.500 -0.079 0.000 1.109 112 K HN 0.483 nan 8.250 nan 0.000 0.427 113 F N 0.747 120.610 119.950 -0.146 0.000 2.440 113 F HA 0.782 5.309 4.527 -0.001 0.000 0.328 113 F C 0.793 176.300 175.800 -0.489 0.000 1.070 113 F CA -0.737 56.992 58.000 -0.450 0.000 1.011 113 F CB 2.605 41.154 39.000 -0.751 0.000 1.226 113 F HN 0.658 nan 8.300 nan 0.000 0.491 114 A N 2.147 124.622 122.820 -0.575 0.000 2.456 114 A HA 0.500 4.819 4.320 -0.002 0.000 0.288 114 A C -1.776 175.405 177.584 -0.672 0.000 1.042 114 A CA -0.678 51.128 52.037 -0.385 0.000 0.738 114 A CB 0.756 19.627 19.000 -0.215 0.000 1.266 114 A HN 0.725 nan 8.150 nan 0.000 0.407 115 W N 1.976 123.100 121.300 -0.294 0.000 2.570 115 W HA 0.515 5.175 4.660 -0.001 0.000 0.337 115 W C -0.639 175.683 176.519 -0.329 0.000 1.067 115 W CA -0.219 56.917 57.345 -0.350 0.000 1.229 115 W CB 1.513 30.846 29.460 -0.211 0.000 1.355 115 W HN 0.643 nan 8.180 nan 0.000 0.555 116 H N 1.646 120.810 119.070 0.157 0.000 2.970 116 H HA 0.111 4.666 4.556 -0.001 0.000 0.315 116 H C -0.162 175.220 175.328 0.089 0.000 0.992 116 H CA -0.801 55.316 56.048 0.115 0.000 1.363 116 H CB 1.514 31.330 29.762 0.090 0.000 1.532 116 H HN 0.207 nan 8.280 nan 0.000 0.514 117 K N 4.435 124.956 120.400 0.201 0.000 2.121 117 K HA 0.061 4.380 4.320 -0.002 0.000 0.235 117 K C -0.348 176.313 176.600 0.101 0.000 1.200 117 K CA 0.156 56.513 56.287 0.116 0.000 1.115 117 K CB 0.008 32.556 32.500 0.078 0.000 1.474 117 K HN 0.791 nan 8.250 nan 0.000 0.295 118 E N 0.338 120.599 120.200 0.102 0.000 2.425 118 E HA 0.218 4.567 4.350 -0.002 0.000 0.272 118 E C -1.125 175.519 176.600 0.073 0.000 1.061 118 E CA -1.132 55.322 56.400 0.090 0.000 0.877 118 E CB 0.645 30.422 29.700 0.129 0.000 1.590 118 E HN 0.246 nan 8.360 nan 0.000 0.462 119 T N -1.987 112.612 114.554 0.075 0.000 2.902 119 T HA 0.237 4.586 4.350 -0.002 0.000 0.283 119 T C 1.228 176.000 174.700 0.120 0.000 1.009 119 T CA -0.088 62.052 62.100 0.067 0.000 1.051 119 T CB 1.486 70.381 68.868 0.044 0.000 0.999 119 T HN 0.673 nan 8.240 nan 0.000 0.474 120 S N 1.769 117.541 115.700 0.119 0.000 2.400 120 S HA -0.231 4.238 4.470 -0.002 0.000 0.234 120 S C 2.135 176.891 174.600 0.260 0.000 1.049 120 S CA 1.929 60.270 58.200 0.236 0.000 1.039 120 S CB -1.126 62.199 63.200 0.207 0.000 0.856 120 S HN 0.792 nan 8.310 nan 0.000 0.465 121 S N 1.209 116.982 115.700 0.122 0.000 2.377 121 S HA -0.049 4.420 4.470 -0.002 0.000 0.223 121 S C 1.901 176.496 174.600 -0.009 0.000 1.030 121 S CA 1.014 59.226 58.200 0.021 0.000 0.970 121 S CB -0.531 62.668 63.200 -0.002 0.000 0.830 121 S HN 0.753 nan 8.310 nan 0.000 0.473 122 E N -0.300 119.923 120.200 0.039 0.000 2.058 122 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 122 E C 1.881 178.503 176.600 0.037 0.000 0.997 122 E CA 1.569 57.983 56.400 0.023 0.000 0.801 122 E CB -0.434 29.293 29.700 0.045 0.000 0.746 122 E HN 0.714 nan 8.360 nan 0.000 0.450 123 Y N 2.020 122.316 120.300 -0.006 0.000 2.193 123 Y HA -0.313 4.237 4.550 -0.001 0.000 0.285 123 Y C 2.475 178.358 175.900 -0.029 0.000 1.166 123 Y CA 2.174 60.285 58.100 0.020 0.000 1.181 123 Y CB -0.156 38.375 38.460 0.117 0.000 0.976 123 Y HN 0.017 nan 8.280 nan 0.000 0.520 124 Q N -0.577 119.152 119.800 -0.118 0.000 2.050 124 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 124 Q C 2.299 177.975 176.000 -0.541 0.000 0.980 124 Q CA 2.071 57.497 55.803 -0.629 0.000 0.840 124 Q CB -0.157 28.027 28.738 -0.924 0.000 0.898 124 Q HN 0.519 nan 8.270 nan 0.000 0.424 125 S N 0.584 116.085 115.700 -0.331 0.000 2.343 125 S HA -0.179 4.290 4.470 -0.002 0.000 0.219 125 S C 1.814 176.296 174.600 -0.196 0.000 1.033 125 S CA 1.267 59.325 58.200 -0.237 0.000 1.014 125 S CB -0.435 62.674 63.200 -0.152 0.000 0.915 125 S HN 0.375 nan 8.310 nan 0.000 0.435 126 R N 0.396 120.791 120.500 -0.175 0.000 2.133 126 R HA -0.140 4.199 4.340 -0.002 0.000 0.247 126 R C 2.167 178.360 176.300 -0.178 0.000 1.151 126 R CA 1.575 57.583 56.100 -0.154 0.000 0.971 126 R CB -0.258 29.957 30.300 -0.142 0.000 0.866 126 R HN 0.349 nan 8.270 nan 0.000 0.447 127 M N -0.133 119.316 119.600 -0.252 0.000 2.193 127 M HA -0.091 4.388 4.480 -0.002 0.000 0.265 127 M C 2.170 178.420 176.300 -0.084 0.000 1.071 127 M CA 1.140 56.330 55.300 -0.183 0.000 1.140 127 M CB -0.544 31.938 32.600 -0.197 0.000 1.369 127 M HN 0.183 nan 8.290 nan 0.000 0.423 128 L N -0.189 120.972 121.223 -0.103 0.000 2.549 128 L HA -0.161 4.178 4.340 -0.002 0.000 0.230 128 L C 2.297 179.131 176.870 -0.060 0.000 1.162 128 L CA 0.643 55.446 54.840 -0.062 0.000 0.834 128 L CB -0.395 41.593 42.059 -0.118 0.000 0.947 128 L HN 0.407 nan 8.230 nan 0.000 0.452 129 E N 0.310 120.467 120.200 -0.073 0.000 2.042 129 E HA -0.042 4.308 4.350 -0.002 0.000 0.189 129 E C 0.467 177.041 176.600 -0.042 0.000 0.974 129 E CA 0.244 56.610 56.400 -0.057 0.000 0.806 129 E CB 0.369 30.032 29.700 -0.063 0.000 0.769 129 E HN 0.343 nan 8.360 nan 0.000 0.451 130 K N 0.997 121.370 120.400 -0.045 0.000 2.447 130 K HA 0.006 4.325 4.320 -0.002 0.000 0.281 130 K C 1.031 177.616 176.600 -0.024 0.000 1.031 130 K CA 0.262 56.530 56.287 -0.033 0.000 1.019 130 K CB 1.069 33.548 32.500 -0.035 0.000 0.918 130 K HN 0.028 nan 8.250 nan 0.000 0.476 131 K N 2.667 123.055 120.400 -0.020 0.000 2.032 131 K HA -0.211 4.108 4.320 -0.002 0.000 0.218 131 K C 1.248 177.839 176.600 -0.015 0.000 1.054 131 K CA 2.374 58.651 56.287 -0.016 0.000 0.941 131 K CB -1.372 31.118 32.500 -0.016 0.000 0.720 131 K HN 0.826 nan 8.250 nan 0.000 0.449 132 E N -0.497 119.692 120.200 -0.018 0.000 2.383 132 E HA 0.555 4.904 4.350 -0.002 0.000 0.264 132 E C -0.207 176.383 176.600 -0.018 0.000 1.050 132 E CA -0.088 56.300 56.400 -0.021 0.000 0.896 132 E CB 0.712 30.396 29.700 -0.026 0.000 0.982 132 E HN 0.600 nan 8.360 nan 0.000 0.424 133 L N 1.999 123.209 121.223 -0.021 0.000 2.324 133 L HA 0.534 4.873 4.340 -0.002 0.000 0.274 133 L C 0.820 177.668 176.870 -0.036 0.000 1.012 133 L CA -0.007 54.822 54.840 -0.017 0.000 0.859 133 L CB 0.910 42.960 42.059 -0.017 0.000 1.224 133 L HN 0.886 nan 8.230 nan 0.000 0.429 134 Q N 3.650 123.432 119.800 -0.029 0.000 2.524 134 Q HA 0.404 4.743 4.340 -0.002 0.000 0.246 134 Q C -0.482 175.447 176.000 -0.118 0.000 1.063 134 Q CA 0.295 56.037 55.803 -0.101 0.000 0.945 134 Q CB 0.266 28.939 28.738 -0.108 0.000 1.292 134 Q HN 0.513 nan 8.270 nan 0.000 0.518 135 K N -0.586 119.649 120.400 -0.274 0.000 2.385 135 K HA 0.627 4.946 4.320 -0.002 0.000 0.248 135 K C -1.415 174.935 176.600 -0.416 0.000 0.955 135 K CA -0.481 55.691 56.287 -0.192 0.000 0.816 135 K CB 1.884 34.310 32.500 -0.123 0.000 1.250 135 K HN 0.822 nan 8.250 nan 0.000 0.434 136 W N 0.354 121.642 121.300 -0.019 0.000 2.864 136 W HA 0.340 5.000 4.660 -0.001 0.000 0.343 136 W C 0.756 177.286 176.519 0.018 0.000 1.109 136 W CA -0.569 56.778 57.345 0.004 0.000 1.192 136 W CB 1.115 30.584 29.460 0.014 0.000 1.426 136 W HN 0.533 nan 8.180 nan 0.000 0.529 137 D N 0.563 121.130 120.400 0.279 0.000 2.327 137 D HA 0.048 4.687 4.640 -0.002 0.000 0.205 137 D C -0.471 176.039 176.300 0.349 0.000 0.989 137 D CA 1.024 55.150 54.000 0.209 0.000 0.873 137 D CB 0.673 41.534 40.800 0.101 0.000 0.955 137 D HN 0.051 nan 8.370 nan 0.000 0.515 138 F N 0.961 121.012 119.950 0.169 0.000 2.623 138 F HA 0.369 4.895 4.527 -0.002 0.000 0.323 138 F C -1.744 174.112 175.800 0.094 0.000 1.158 138 F CA -0.932 57.151 58.000 0.139 0.000 1.030 138 F CB 1.134 40.217 39.000 0.139 0.000 1.280 138 F HN -0.338 nan 8.300 nan 0.000 0.474 139 I N 5.293 125.560 120.570 -0.505 0.000 2.646 139 I HA 0.502 4.671 4.170 -0.002 0.000 0.299 139 I C -1.368 174.343 176.117 -0.677 0.000 1.036 139 I CA -0.906 60.070 61.300 -0.539 0.000 1.074 139 I CB 2.438 40.227 38.000 -0.352 0.000 1.258 139 I HN 0.732 nan 8.210 nan 0.000 0.430 140 H N 3.349 122.104 119.070 -0.526 0.000 2.974 140 H HA 0.658 5.213 4.556 -0.001 0.000 0.366 140 H C -1.665 173.493 175.328 -0.284 0.000 1.155 140 H CA -1.235 54.577 56.048 -0.394 0.000 1.186 140 H CB 1.348 30.930 29.762 -0.300 0.000 1.799 140 H HN 0.470 nan 8.280 nan 0.000 0.541 141 M N 4.270 123.821 119.600 -0.081 0.000 1.987 141 M HA 0.334 4.813 4.480 -0.002 0.000 0.298 141 M C -1.141 175.143 176.300 -0.026 0.000 0.892 141 M CA -0.505 54.732 55.300 -0.106 0.000 0.885 141 M CB 1.370 33.853 32.600 -0.195 0.000 1.469 141 M HN 0.455 nan 8.290 nan 0.000 0.389 142 I N 3.878 124.490 120.570 0.070 0.000 2.322 142 I HA 0.094 4.263 4.170 -0.002 0.000 0.292 142 I C 0.787 176.947 176.117 0.072 0.000 1.060 142 I CA 0.221 61.557 61.300 0.060 0.000 1.309 142 I CB 0.507 38.578 38.000 0.118 0.000 1.415 142 I HN 0.816 nan 8.210 nan 0.000 0.492 143 Q N 4.833 124.647 119.800 0.024 0.000 2.434 143 Q HA -0.228 4.111 4.340 -0.002 0.000 0.299 143 Q C 0.584 176.705 176.000 0.202 0.000 1.286 143 Q CA 1.013 56.898 55.803 0.137 0.000 0.872 143 Q CB -1.025 27.889 28.738 0.293 0.000 1.193 143 Q HN 0.887 nan 8.270 nan 0.000 0.466 144 M N -4.700 114.904 119.600 0.007 0.000 2.260 144 M HA 0.238 4.717 4.480 -0.002 0.000 0.326 144 M C 1.051 177.294 176.300 -0.094 0.000 0.930 144 M CA 0.536 55.926 55.300 0.150 0.000 1.051 144 M CB -0.089 32.608 32.600 0.162 0.000 1.748 144 M HN 0.084 nan 8.290 nan 0.000 0.606 145 L N -0.077 120.911 121.223 -0.391 0.000 2.261 145 L HA -0.137 4.202 4.340 -0.002 0.000 0.216 145 L C 1.795 178.404 176.870 -0.435 0.000 1.114 145 L CA 1.358 55.969 54.840 -0.382 0.000 0.777 145 L CB -0.908 40.903 42.059 -0.415 0.000 0.910 145 L HN 0.318 nan 8.230 nan 0.000 0.440 146 Y N -1.299 118.739 120.300 -0.436 0.000 2.256 146 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 146 Y C 1.884 177.394 175.900 -0.650 0.000 1.155 146 Y CA 1.119 58.823 58.100 -0.659 0.000 1.203 146 Y CB -0.900 36.929 38.460 -1.053 0.000 0.980 146 Y HN 0.157 nan 8.280 nan 0.000 0.530 147 Y N -1.375 118.957 120.300 0.054 0.000 2.461 147 Y HA 0.301 4.849 4.550 -0.002 0.000 0.277 147 Y C 0.433 176.317 175.900 -0.027 0.000 1.182 147 Y CA -0.977 57.123 58.100 -0.000 0.000 1.276 147 Y CB -0.441 38.013 38.460 -0.010 0.000 1.087 147 Y HN -0.263 nan 8.280 nan 0.000 0.519 148 V N 0.879 120.801 119.914 0.014 0.000 2.439 148 V HA 0.145 4.264 4.120 -0.002 0.000 0.282 148 V C 1.095 177.180 176.094 -0.015 0.000 1.039 148 V CA -0.719 61.587 62.300 0.010 0.000 0.913 148 V CB 1.847 33.663 31.823 -0.011 0.000 0.983 148 V HN 0.016 nan 8.190 nan 0.000 0.460 149 K N 3.073 123.470 120.400 -0.004 0.000 1.973 149 K HA -0.056 4.263 4.320 -0.002 0.000 0.210 149 K C 0.942 177.525 176.600 -0.028 0.000 1.045 149 K CA 1.408 57.683 56.287 -0.020 0.000 0.937 149 K CB -0.059 32.430 32.500 -0.017 0.000 0.721 149 K HN 0.685 nan 8.250 nan 0.000 0.438 150 D N 0.920 121.308 120.400 -0.020 0.000 2.499 150 D HA 0.059 4.698 4.640 -0.002 0.000 0.225 150 D C 1.029 177.324 176.300 -0.008 0.000 1.124 150 D CA -0.173 53.815 54.000 -0.020 0.000 0.938 150 D CB 0.231 41.018 40.800 -0.022 0.000 1.014 150 D HN 0.024 nan 8.370 nan 0.000 0.517 151 I N 4.060 124.618 120.570 -0.020 0.000 2.099 151 I HA -0.179 3.990 4.170 -0.002 0.000 0.239 151 I C -0.621 175.500 176.117 0.006 0.000 1.066 151 I CA 0.965 62.255 61.300 -0.016 0.000 1.324 151 I CB -2.370 35.601 38.000 -0.048 0.000 1.037 151 I HN 0.317 nan 8.210 nan 0.000 0.401 152 P HA -0.170 nan 4.420 nan 0.000 0.216 152 P C 1.704 179.024 177.300 0.033 0.000 1.157 152 P CA 2.393 65.497 63.100 0.008 0.000 0.880 152 P CB -0.044 31.655 31.700 -0.003 0.000 0.791 153 A N -1.456 121.380 122.820 0.026 0.000 1.969 153 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 153 A C 2.189 179.823 177.584 0.083 0.000 1.169 153 A CA 2.211 54.269 52.037 0.035 0.000 0.635 153 A CB -1.741 17.255 19.000 -0.006 0.000 0.810 153 A HN 0.162 nan 8.150 nan 0.000 0.445 154 T N 0.562 115.177 114.554 0.101 0.000 2.701 154 T HA -0.062 4.287 4.350 -0.002 0.000 0.263 154 T C 1.846 176.723 174.700 0.295 0.000 1.040 154 T CA 1.346 63.577 62.100 0.219 0.000 1.147 154 T CB -0.433 68.562 68.868 0.211 0.000 0.865 154 T HN 0.363 nan 8.240 nan 0.000 0.426 155 L N 0.681 122.011 121.223 0.179 0.000 2.021 155 L HA -0.211 4.128 4.340 -0.002 0.000 0.215 155 L C 2.812 179.792 176.870 0.183 0.000 1.074 155 L CA 1.625 56.559 54.840 0.156 0.000 0.760 155 L CB -0.557 41.536 42.059 0.056 0.000 0.889 155 L HN 0.232 nan 8.230 nan 0.000 0.433 156 K N -0.568 119.921 120.400 0.147 0.000 2.026 156 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 156 K C 2.156 178.874 176.600 0.196 0.000 1.048 156 K CA 1.628 58.005 56.287 0.149 0.000 0.929 156 K CB -0.208 32.355 32.500 0.106 0.000 0.713 156 K HN 0.089 nan 8.250 nan 0.000 0.439 157 F N 0.813 120.763 119.950 0.000 0.000 2.075 157 F HA -0.215 4.311 4.527 -0.002 0.000 0.297 157 F C 1.791 177.502 175.800 -0.149 0.000 1.113 157 F CA 1.535 59.458 58.000 -0.129 0.000 1.218 157 F CB -0.496 38.323 39.000 -0.302 0.000 0.984 157 F HN -0.077 nan 8.300 nan 0.000 0.472 158 F N 0.038 119.993 119.950 0.010 0.000 2.234 158 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 158 F C 2.835 178.571 175.800 -0.107 0.000 1.087 158 F CA 1.719 59.624 58.000 -0.159 0.000 1.340 158 F CB -1.192 37.805 39.000 -0.005 0.000 1.031 158 F HN 0.250 nan 8.300 nan 0.000 0.500 159 H N -0.182 118.933 119.070 0.075 0.000 2.387 159 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 159 H C 2.263 177.587 175.328 -0.006 0.000 1.090 159 H CA 1.677 57.755 56.048 0.049 0.000 1.332 159 H CB -0.141 29.657 29.762 0.059 0.000 1.386 159 H HN 0.310 nan 8.280 nan 0.000 0.516 160 S N 0.510 116.135 115.700 -0.126 0.000 2.507 160 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 160 S C 1.977 176.435 174.600 -0.236 0.000 0.988 160 S CA 0.474 58.555 58.200 -0.199 0.000 0.944 160 S CB -0.520 62.625 63.200 -0.092 0.000 0.762 160 S HN 0.465 nan 8.310 nan 0.000 0.526 161 L N 0.651 121.731 121.223 -0.239 0.000 2.592 161 L HA 0.361 4.700 4.340 -0.002 0.000 0.227 161 L C 0.227 177.111 176.870 0.023 0.000 1.127 161 L CA -0.079 54.707 54.840 -0.090 0.000 0.884 161 L CB -0.354 41.707 42.059 0.003 0.000 1.065 161 L HN 0.280 nan 8.230 nan 0.000 0.457 162 L N 0.724 121.900 121.223 -0.079 0.000 2.418 162 L HA 0.207 4.546 4.340 -0.002 0.000 0.274 162 L C 1.221 178.070 176.870 -0.034 0.000 1.135 162 L CA -0.297 54.525 54.840 -0.031 0.000 0.870 162 L CB 0.703 42.702 42.059 -0.100 0.000 1.154 162 L HN 0.034 nan 8.230 nan 0.000 0.462 163 G N 2.360 111.169 108.800 0.015 0.000 2.489 163 G HA2 0.187 4.146 3.960 -0.002 0.000 0.271 163 G HA3 0.187 4.146 3.960 -0.002 0.000 0.271 163 G C -0.181 174.721 174.900 0.003 0.000 1.427 163 G CA -0.483 44.611 45.100 -0.010 0.000 1.057 163 G HN 0.496 nan 8.290 nan 0.000 0.532 164 T N 0.707 115.261 114.554 0.001 0.000 2.888 164 T HA 0.169 4.518 4.350 -0.002 0.000 0.301 164 T C 0.680 175.402 174.700 0.036 0.000 1.001 164 T CA 0.723 62.832 62.100 0.015 0.000 1.147 164 T CB 0.295 69.167 68.868 0.007 0.000 0.931 164 T HN 0.610 nan 8.240 nan 0.000 0.541 165 N N -0.370 118.361 118.700 0.052 0.000 2.778 165 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 165 N C 0.146 175.716 175.510 0.101 0.000 1.069 165 N CA 0.924 54.018 53.050 0.073 0.000 0.831 165 N CB -1.216 37.311 38.487 0.066 0.000 1.142 165 N HN 0.875 nan 8.380 nan 0.000 0.573 166 A N 0.037 122.918 122.820 0.102 0.000 2.327 166 A HA 0.597 4.917 4.320 -0.002 0.000 0.255 166 A C 0.500 178.201 177.584 0.194 0.000 1.099 166 A CA 0.395 52.523 52.037 0.153 0.000 0.801 166 A CB 0.658 19.733 19.000 0.126 0.000 1.062 166 A HN 0.200 nan 8.150 nan 0.000 0.496 167 K N -0.338 120.232 120.400 0.283 0.000 2.527 167 K HA 0.501 4.820 4.320 -0.002 0.000 0.260 167 K C -1.416 175.271 176.600 0.145 0.000 0.937 167 K CA -0.402 56.058 56.287 0.289 0.000 0.826 167 K CB 2.360 35.109 32.500 0.415 0.000 1.359 167 K HN 0.740 nan 8.250 nan 0.000 0.434 168 M N 3.444 123.091 119.600 0.080 0.000 2.181 168 M HA 0.348 4.827 4.480 -0.002 0.000 0.323 168 M C -1.781 174.506 176.300 -0.022 0.000 1.004 168 M CA -1.159 54.090 55.300 -0.085 0.000 0.941 168 M CB 1.149 33.749 32.600 -0.001 0.000 1.579 168 M HN 0.612 nan 8.290 nan 0.000 0.427 169 L N 6.838 127.985 121.223 -0.126 0.000 2.307 169 L HA 0.722 5.061 4.340 -0.002 0.000 0.284 169 L C -1.690 175.181 176.870 0.001 0.000 1.023 169 L CA -0.151 54.723 54.840 0.058 0.000 0.810 169 L CB 1.376 43.561 42.059 0.210 0.000 1.231 169 L HN 0.749 nan 8.230 nan 0.000 0.423 170 I N 5.899 126.470 120.570 0.001 0.000 2.545 170 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 170 I C -0.855 175.178 176.117 -0.140 0.000 1.040 170 I CA -0.524 60.730 61.300 -0.076 0.000 1.068 170 I CB 2.091 40.031 38.000 -0.101 0.000 1.251 170 I HN 0.500 nan 8.210 nan 0.000 0.424 171 I N 6.774 127.226 120.570 -0.198 0.000 2.447 171 I HA 0.560 4.729 4.170 -0.002 0.000 0.287 171 I C -0.657 175.305 176.117 -0.258 0.000 1.023 171 I CA -0.820 60.275 61.300 -0.341 0.000 1.083 171 I CB 1.953 39.711 38.000 -0.402 0.000 1.245 171 I HN 0.299 nan 8.210 nan 0.000 0.434 172 V N 3.613 123.379 119.914 -0.246 0.000 3.159 172 V HA 0.621 4.740 4.120 -0.002 0.000 0.308 172 V C -0.036 176.037 176.094 -0.034 0.000 1.190 172 V CA -1.012 61.222 62.300 -0.109 0.000 1.037 172 V CB 1.639 33.372 31.823 -0.149 0.000 1.060 172 V HN 0.490 nan 8.190 nan 0.000 0.437 173 V N -0.185 119.799 119.914 0.117 0.000 2.872 173 V HA 0.474 4.593 4.120 -0.002 0.000 0.307 173 V C 0.821 176.963 176.094 0.080 0.000 1.072 173 V CA 0.739 63.096 62.300 0.094 0.000 1.148 173 V CB 0.757 32.614 31.823 0.057 0.000 0.954 173 V HN 1.492 nan 8.190 nan 0.000 0.490 174 S N 3.165 118.907 115.700 0.069 0.000 2.572 174 S HA 0.389 4.858 4.470 -0.002 0.000 0.279 174 S C 1.446 176.075 174.600 0.048 0.000 1.341 174 S CA 0.069 58.299 58.200 0.051 0.000 1.043 174 S CB 0.874 64.106 63.200 0.052 0.000 0.887 174 S HN 1.495 nan 8.310 nan 0.000 0.516 175 G N 1.477 110.301 108.800 0.040 0.000 2.598 175 G HA2 -0.010 3.950 3.960 -0.002 0.000 0.215 175 G HA3 -0.010 3.950 3.960 -0.002 0.000 0.215 175 G C 0.640 175.538 174.900 -0.004 0.000 1.131 175 G CA 0.572 45.693 45.100 0.035 0.000 0.785 175 G HN 1.019 nan 8.290 nan 0.000 0.539 176 S N 0.124 115.815 115.700 -0.015 0.000 2.257 176 S HA 0.597 5.066 4.470 -0.002 0.000 0.191 176 S C 0.037 174.583 174.600 -0.091 0.000 1.386 176 S CA 0.034 58.205 58.200 -0.049 0.000 1.233 176 S CB 0.394 63.580 63.200 -0.023 0.000 1.138 176 S HN 0.450 nan 8.310 nan 0.000 0.483 177 S N -0.179 115.433 115.700 -0.146 0.000 2.697 177 S HA 0.809 5.278 4.470 -0.002 0.000 0.289 177 S C 1.151 175.462 174.600 -0.481 0.000 1.149 177 S CA -0.355 57.699 58.200 -0.243 0.000 0.850 177 S CB 0.703 63.854 63.200 -0.083 0.000 1.151 177 S HN 0.406 nan 8.310 nan 0.000 0.491 178 G N 0.064 108.354 108.800 -0.850 0.000 2.446 178 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.217 178 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.217 178 G C 0.924 175.262 174.900 -0.936 0.000 1.168 178 G CA 0.688 45.010 45.100 -1.296 0.000 0.771 178 G HN 0.814 nan 8.290 nan 0.000 0.551 179 W N 0.969 121.874 121.300 -0.657 0.000 2.290 179 W HA -0.141 4.518 4.660 -0.001 0.000 0.318 179 W C 2.261 178.136 176.519 -1.074 0.000 1.248 179 W CA 1.121 57.852 57.345 -1.023 0.000 1.263 179 W CB -0.498 28.257 29.460 -1.174 0.000 1.147 179 W HN 0.301 nan 8.180 nan 0.000 0.494 180 D N 0.381 120.553 120.400 -0.380 0.000 2.137 180 D HA -0.249 4.390 4.640 -0.002 0.000 0.193 180 D C 2.204 178.407 176.300 -0.161 0.000 0.993 180 D CA 2.513 56.427 54.000 -0.144 0.000 0.846 180 D CB -0.185 40.559 40.800 -0.094 0.000 0.990 180 D HN -0.193 nan 8.370 nan 0.000 0.448 181 K N 0.102 120.310 120.400 -0.320 0.000 2.059 181 K HA -0.207 4.112 4.320 -0.002 0.000 0.212 181 K C 2.250 178.729 176.600 -0.202 0.000 1.050 181 K CA 0.978 57.059 56.287 -0.344 0.000 0.927 181 K CB -1.334 30.711 32.500 -0.759 0.000 0.714 181 K HN 0.334 nan 8.250 nan 0.000 0.447 182 L N 0.616 121.628 121.223 -0.352 0.000 1.990 182 L HA -0.147 4.192 4.340 -0.002 0.000 0.213 182 L C 2.159 179.172 176.870 0.239 0.000 1.072 182 L CA 1.833 56.722 54.840 0.082 0.000 0.755 182 L CB -0.893 41.148 42.059 -0.030 0.000 0.889 182 L HN 0.204 nan 8.230 nan 0.000 0.432 183 W N 0.365 121.706 121.300 0.067 0.000 2.388 183 W HA -0.079 4.580 4.660 -0.002 0.000 0.294 183 W C 2.605 179.174 176.519 0.083 0.000 1.212 183 W CA 1.108 58.452 57.345 -0.001 0.000 1.271 183 W CB -0.963 28.451 29.460 -0.076 0.000 1.126 183 W HN 0.250 nan 8.180 nan 0.000 0.535 184 K N 0.250 120.827 120.400 0.295 0.000 2.147 184 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 184 K C 2.003 178.665 176.600 0.104 0.000 1.049 184 K CA 1.446 57.840 56.287 0.178 0.000 0.936 184 K CB -0.139 32.430 32.500 0.115 0.000 0.722 184 K HN 0.026 nan 8.250 nan 0.000 0.446 185 K N -0.780 119.687 120.400 0.111 0.000 2.276 185 K HA 0.007 4.326 4.320 -0.002 0.000 0.198 185 K C 0.816 177.211 176.600 -0.341 0.000 1.052 185 K CA 0.580 56.819 56.287 -0.080 0.000 0.984 185 K CB 0.423 32.908 32.500 -0.025 0.000 0.836 185 K HN 0.055 nan 8.250 nan 0.000 0.490 186 Y N -1.186 119.088 120.300 -0.043 0.000 2.430 186 Y HA 0.299 4.848 4.550 -0.002 0.000 0.254 186 Y C 1.890 177.460 175.900 -0.550 0.000 1.088 186 Y CA -0.035 57.897 58.100 -0.281 0.000 1.267 186 Y CB 0.129 38.379 38.460 -0.350 0.000 1.204 186 Y HN 0.090 nan 8.280 nan 0.000 0.515 187 G N 0.970 109.709 108.800 -0.102 0.000 2.599 187 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.219 187 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.219 187 G C 1.775 176.718 174.900 0.071 0.000 1.193 187 G CA 1.799 46.975 45.100 0.126 0.000 0.778 187 G HN 0.434 nan 8.290 nan 0.000 0.589 188 S N -0.115 115.610 115.700 0.042 0.000 2.559 188 S HA -0.037 4.432 4.470 -0.002 0.000 0.250 188 S C 1.797 176.410 174.600 0.021 0.000 0.977 188 S CA 1.259 59.471 58.200 0.020 0.000 0.958 188 S CB -0.150 63.051 63.200 0.002 0.000 0.751 188 S HN 0.549 nan 8.310 nan 0.000 0.534 189 R N -0.888 119.605 120.500 -0.011 0.000 2.476 189 R HA 0.441 4.780 4.340 -0.002 0.000 0.276 189 R C -0.217 176.253 176.300 0.284 0.000 0.941 189 R CA -0.201 55.948 56.100 0.081 0.000 1.088 189 R CB 0.414 30.755 30.300 0.069 0.000 1.216 189 R HN 0.395 nan 8.270 nan 0.000 0.533 190 F N 1.745 121.834 119.950 0.230 0.000 2.461 190 F HA 0.423 4.949 4.527 -0.002 0.000 0.337 190 F C -1.533 174.364 175.800 0.163 0.000 1.079 190 F CA -2.945 55.190 58.000 0.225 0.000 1.032 190 F CB 0.841 39.998 39.000 0.261 0.000 1.327 190 F HN -0.223 nan 8.300 nan 0.000 0.491 191 P HA 0.117 nan 4.420 nan 0.000 0.279 191 P C -1.007 176.384 177.300 0.152 0.000 1.318 191 P CA -0.017 63.201 63.100 0.197 0.000 0.819 191 P CB 0.457 32.245 31.700 0.147 0.000 0.927 192 Q N 3.136 122.985 119.800 0.082 0.000 2.324 192 Q HA 0.105 4.444 4.340 -0.002 0.000 0.257 192 Q C -0.008 175.972 176.000 -0.034 0.000 1.080 192 Q CA -0.141 55.646 55.803 -0.026 0.000 0.907 192 Q CB -0.073 28.621 28.738 -0.073 0.000 1.274 192 Q HN 0.471 nan 8.270 nan 0.000 0.434 193 D N 1.601 121.974 120.400 -0.045 0.000 2.264 193 D HA 0.014 4.653 4.640 -0.002 0.000 0.250 193 D C 0.351 176.617 176.300 -0.056 0.000 1.113 193 D CA -0.351 53.632 54.000 -0.028 0.000 0.871 193 D CB 1.218 42.019 40.800 0.001 0.000 1.167 193 D HN 0.706 nan 8.370 nan 0.000 0.447 194 D N 3.255 123.632 120.400 -0.038 0.000 2.158 194 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 194 D C 1.776 178.053 176.300 -0.038 0.000 0.995 194 D CA 1.143 55.118 54.000 -0.041 0.000 0.846 194 D CB 0.322 41.107 40.800 -0.026 0.000 0.941 194 D HN 0.503 nan 8.370 nan 0.000 0.456 195 L N -0.186 121.026 121.223 -0.018 0.000 2.341 195 L HA 0.082 4.421 4.340 -0.002 0.000 0.214 195 L C 1.729 178.623 176.870 0.040 0.000 1.115 195 L CA -0.156 54.691 54.840 0.012 0.000 0.820 195 L CB 0.017 42.088 42.059 0.020 0.000 0.944 195 L HN 0.116 nan 8.230 nan 0.000 0.452 196 C N 0.233 119.532 119.300 -0.002 0.000 2.335 196 C HA 0.529 4.988 4.460 -0.002 0.000 0.363 196 C C -0.106 174.785 174.990 -0.166 0.000 1.198 196 C CA -0.273 58.720 59.018 -0.042 0.000 2.279 196 C CB 1.324 29.058 27.740 -0.009 0.000 2.334 196 C HN 0.509 nan 8.230 nan 0.000 0.559 197 Q N 2.543 122.217 119.800 -0.210 0.000 2.371 197 Q HA 0.282 4.621 4.340 -0.002 0.000 0.244 197 Q C -1.819 174.050 176.000 -0.218 0.000 0.882 197 Q CA -0.330 55.316 55.803 -0.262 0.000 0.866 197 Q CB 0.835 29.469 28.738 -0.175 0.000 1.399 197 Q HN 0.884 nan 8.270 nan 0.000 0.432 198 Y N 3.965 123.977 120.300 -0.480 0.000 2.650 198 Y HA 0.167 4.716 4.550 -0.002 0.000 0.331 198 Y C 0.149 175.846 175.900 -0.338 0.000 1.165 198 Y CA -0.319 57.275 58.100 -0.842 0.000 1.473 198 Y CB 0.462 38.315 38.460 -1.012 0.000 1.224 198 Y HN 0.474 nan 8.280 nan 0.000 0.533 199 I N 3.039 123.638 120.570 0.049 0.000 2.722 199 I HA 0.282 4.451 4.170 -0.002 0.000 0.295 199 I C -0.078 176.252 176.117 0.356 0.000 1.161 199 I CA -0.459 60.941 61.300 0.168 0.000 1.032 199 I CB 2.537 40.540 38.000 0.005 0.000 1.244 199 I HN 0.639 nan 8.210 nan 0.000 0.421 200 T N 0.194 114.896 114.554 0.248 0.000 2.858 200 T HA 0.399 4.748 4.350 -0.002 0.000 0.285 200 T C 1.053 175.795 174.700 0.070 0.000 1.052 200 T CA 0.184 62.411 62.100 0.212 0.000 1.009 200 T CB 1.197 70.191 68.868 0.209 0.000 1.241 200 T HN 0.552 nan 8.240 nan 0.000 0.542 201 S N -0.106 115.616 115.700 0.038 0.000 2.419 201 S HA -0.146 4.323 4.470 -0.002 0.000 0.233 201 S C 1.231 175.819 174.600 -0.021 0.000 1.016 201 S CA 1.304 59.493 58.200 -0.018 0.000 0.974 201 S CB -0.847 62.346 63.200 -0.012 0.000 0.786 201 S HN 0.696 nan 8.310 nan 0.000 0.492 202 D N 2.330 122.740 120.400 0.016 0.000 2.084 202 D HA -0.100 4.539 4.640 -0.002 0.000 0.194 202 D C 1.670 177.969 176.300 -0.001 0.000 0.990 202 D CA 1.491 55.499 54.000 0.015 0.000 0.826 202 D CB -0.542 40.279 40.800 0.036 0.000 0.971 202 D HN 0.471 nan 8.370 nan 0.000 0.453 203 D N 0.569 120.975 120.400 0.009 0.000 2.116 203 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 203 D C 2.295 178.568 176.300 -0.046 0.000 0.998 203 D CA 0.542 54.538 54.000 -0.007 0.000 0.836 203 D CB -0.293 40.510 40.800 0.005 0.000 0.951 203 D HN 0.108 nan 8.370 nan 0.000 0.449 204 L N 1.038 122.216 121.223 -0.076 0.000 1.970 204 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 204 L C 2.848 179.602 176.870 -0.192 0.000 1.071 204 L CA 2.123 56.882 54.840 -0.136 0.000 0.751 204 L CB -1.390 40.571 42.059 -0.163 0.000 0.889 204 L HN 0.187 nan 8.230 nan 0.000 0.432 205 T N -4.055 110.379 114.554 -0.200 0.000 2.929 205 T HA -0.210 4.139 4.350 -0.002 0.000 0.271 205 T C 1.727 176.388 174.700 -0.064 0.000 1.085 205 T CA 1.238 63.194 62.100 -0.240 0.000 1.125 205 T CB -0.307 68.507 68.868 -0.092 0.000 0.874 205 T HN 0.437 nan 8.240 nan 0.000 0.494 206 Q N 0.383 120.162 119.800 -0.034 0.000 2.049 206 Q HA 0.088 4.427 4.340 -0.002 0.000 0.198 206 Q C 2.559 178.554 176.000 -0.008 0.000 0.971 206 Q CA 1.374 57.178 55.803 0.001 0.000 0.833 206 Q CB -0.296 28.443 28.738 0.001 0.000 0.896 206 Q HN 0.546 nan 8.270 nan 0.000 0.434 207 M N 0.406 119.983 119.600 -0.037 0.000 2.108 207 M HA -0.203 4.276 4.480 -0.002 0.000 0.261 207 M C 2.186 178.467 176.300 -0.031 0.000 1.066 207 M CA 1.464 56.743 55.300 -0.036 0.000 1.107 207 M CB -0.419 32.151 32.600 -0.050 0.000 1.356 207 M HN 0.227 nan 8.290 nan 0.000 0.406 208 L N -0.253 120.931 121.223 -0.065 0.000 2.093 208 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 208 L C 2.047 178.971 176.870 0.091 0.000 1.085 208 L CA 0.858 55.681 54.840 -0.027 0.000 0.755 208 L CB -0.679 41.269 42.059 -0.186 0.000 0.904 208 L HN 0.258 nan 8.230 nan 0.000 0.435 209 D N 0.029 120.503 120.400 0.124 0.000 2.097 209 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 209 D C 1.959 178.294 176.300 0.060 0.000 0.989 209 D CA 1.091 55.168 54.000 0.128 0.000 0.827 209 D CB -0.294 40.573 40.800 0.111 0.000 0.966 209 D HN 0.250 nan 8.370 nan 0.000 0.456 210 N N 0.538 119.260 118.700 0.036 0.000 2.120 210 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 210 N C 2.055 177.573 175.510 0.014 0.000 1.024 210 N CA 0.397 53.458 53.050 0.019 0.000 0.852 210 N CB -0.414 38.079 38.487 0.010 0.000 1.003 210 N HN 0.243 nan 8.380 nan 0.000 0.424 211 L N 0.020 121.249 121.223 0.009 0.000 2.362 211 L HA -0.032 4.307 4.340 -0.002 0.000 0.219 211 L C 1.408 178.272 176.870 -0.009 0.000 1.134 211 L CA 0.744 55.582 54.840 -0.004 0.000 0.807 211 L CB -0.448 41.601 42.059 -0.017 0.000 0.927 211 L HN 0.323 nan 8.230 nan 0.000 0.447 212 G N -0.208 108.598 108.800 0.009 0.000 2.179 212 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.260 212 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.260 212 G C 0.309 175.203 174.900 -0.010 0.000 0.977 212 G CA -0.035 45.067 45.100 0.005 0.000 0.641 212 G HN 0.230 nan 8.290 nan 0.000 0.533 213 L N 0.302 121.512 121.223 -0.021 0.000 2.452 213 L HA 0.599 4.938 4.340 -0.002 0.000 0.267 213 L C 1.059 177.970 176.870 0.069 0.000 1.188 213 L CA 0.146 54.953 54.840 -0.056 0.000 0.821 213 L CB 0.459 42.436 42.059 -0.137 0.000 1.102 213 L HN 0.310 nan 8.230 nan 0.000 0.470 214 K N 3.089 123.516 120.400 0.044 0.000 2.211 214 K HA 0.532 4.851 4.320 -0.002 0.000 0.275 214 K C -0.963 175.690 176.600 0.088 0.000 1.024 214 K CA -0.394 55.894 56.287 0.001 0.000 0.887 214 K CB 0.954 33.451 32.500 -0.004 0.000 1.084 214 K HN 0.606 nan 8.250 nan 0.000 0.463 215 Y N -1.687 118.623 120.300 0.018 0.000 2.689 215 Y HA 0.797 5.346 4.550 -0.002 0.000 0.333 215 Y C -0.527 175.376 175.900 0.006 0.000 1.190 215 Y CA -1.524 56.594 58.100 0.030 0.000 1.063 215 Y CB 1.507 39.981 38.460 0.023 0.000 1.294 215 Y HN 0.543 nan 8.280 nan 0.000 0.466 216 E N 0.287 120.612 120.200 0.209 0.000 2.292 216 E HA 0.549 4.899 4.350 -0.002 0.000 0.272 216 E C -2.053 174.590 176.600 0.072 0.000 0.881 216 E CA -0.574 55.834 56.400 0.013 0.000 0.754 216 E CB 2.117 31.781 29.700 -0.060 0.000 1.201 216 E HN 0.958 nan 8.360 nan 0.000 0.425 217 C N 5.302 124.563 119.300 -0.065 0.000 2.345 217 C HA 0.655 5.114 4.460 -0.002 0.000 0.323 217 C C -1.448 173.441 174.990 -0.168 0.000 1.276 217 C CA -0.344 58.669 59.018 -0.009 0.000 1.543 217 C CB -0.648 27.156 27.740 0.107 0.000 2.211 217 C HN 0.723 nan 8.230 nan 0.000 0.493 218 Y N 3.402 123.851 120.300 0.248 0.000 2.350 218 Y HA 0.467 5.016 4.550 -0.002 0.000 0.338 218 Y C -0.047 176.044 175.900 0.319 0.000 0.961 218 Y CA -0.577 57.681 58.100 0.264 0.000 1.100 218 Y CB 1.238 39.891 38.460 0.321 0.000 1.179 218 Y HN 0.583 nan 8.280 nan 0.000 0.454 219 D N 3.248 123.881 120.400 0.388 0.000 2.248 219 D HA 0.612 5.251 4.640 -0.002 0.000 0.246 219 D C -0.987 175.499 176.300 0.309 0.000 1.027 219 D CA -0.290 53.904 54.000 0.323 0.000 0.853 219 D CB 1.670 42.583 40.800 0.187 0.000 1.243 219 D HN 0.350 nan 8.370 nan 0.000 0.462 220 L N 2.054 123.480 121.223 0.339 0.000 2.410 220 L HA 0.358 4.698 4.340 -0.002 0.000 0.270 220 L C -0.697 176.293 176.870 0.199 0.000 0.983 220 L CA -1.220 53.770 54.840 0.249 0.000 0.822 220 L CB 1.980 44.197 42.059 0.263 0.000 1.285 220 L HN 0.190 nan 8.230 nan 0.000 0.409 221 L N 2.728 124.029 121.223 0.129 0.000 2.490 221 L HA 0.348 4.687 4.340 -0.002 0.000 0.274 221 L C 0.109 177.042 176.870 0.104 0.000 1.201 221 L CA 1.043 55.940 54.840 0.094 0.000 0.869 221 L CB 1.138 43.231 42.059 0.057 0.000 1.123 221 L HN 0.687 nan 8.230 nan 0.000 0.484 222 S N 2.535 118.296 115.700 0.100 0.000 2.541 222 S HA 0.855 5.324 4.470 -0.002 0.000 0.271 222 S C -0.759 173.896 174.600 0.092 0.000 1.133 222 S CA 0.037 58.303 58.200 0.109 0.000 0.876 222 S CB 1.351 64.648 63.200 0.163 0.000 1.105 222 S HN 1.092 nan 8.310 nan 0.000 0.470 223 T N 1.181 115.781 114.554 0.076 0.000 2.903 223 T HA 0.683 5.033 4.350 -0.002 0.000 0.299 223 T C -0.792 173.959 174.700 0.086 0.000 1.093 223 T CA -0.778 61.366 62.100 0.072 0.000 1.002 223 T CB 1.654 70.539 68.868 0.028 0.000 1.127 223 T HN 0.719 nan 8.240 nan 0.000 0.488 224 M N 2.968 122.653 119.600 0.142 0.000 2.134 224 M HA 0.353 4.832 4.480 -0.002 0.000 0.310 224 M C -1.269 175.082 176.300 0.084 0.000 0.966 224 M CA -0.552 54.828 55.300 0.134 0.000 0.922 224 M CB 1.356 34.135 32.600 0.298 0.000 1.537 224 M HN 0.803 nan 8.290 nan 0.000 0.424 225 D N 6.187 126.611 120.400 0.040 0.000 2.348 225 D HA 0.167 4.806 4.640 -0.002 0.000 0.259 225 D C 0.076 176.380 176.300 0.007 0.000 1.296 225 D CA -0.034 53.977 54.000 0.019 0.000 0.931 225 D CB 0.048 40.858 40.800 0.017 0.000 1.067 225 D HN 0.648 nan 8.370 nan 0.000 0.503 226 I N 0.795 121.339 120.570 -0.044 0.000 3.261 226 I HA 0.263 4.432 4.170 -0.002 0.000 0.341 226 I C 0.789 176.852 176.117 -0.090 0.000 1.355 226 I CA -0.594 60.652 61.300 -0.090 0.000 1.070 226 I CB 0.525 38.432 38.000 -0.154 0.000 1.742 226 I HN -0.035 nan 8.210 nan 0.000 0.498 227 S N 0.786 116.436 115.700 -0.083 0.000 2.388 227 S HA -0.072 4.397 4.470 -0.002 0.000 0.223 227 S C 1.485 176.111 174.600 0.043 0.000 1.034 227 S CA 0.705 58.830 58.200 -0.125 0.000 0.963 227 S CB -0.154 62.984 63.200 -0.104 0.000 0.827 227 S HN 0.599 nan 8.310 nan 0.000 0.481 228 D N 1.188 121.625 120.400 0.061 0.000 2.271 228 D HA -0.115 4.524 4.640 -0.002 0.000 0.207 228 D C 1.325 177.740 176.300 0.192 0.000 0.983 228 D CA 0.853 54.914 54.000 0.101 0.000 0.878 228 D CB -0.237 40.592 40.800 0.049 0.000 0.920 228 D HN 0.382 nan 8.370 nan 0.000 0.479 229 C N 0.031 119.467 119.300 0.227 0.000 2.511 229 C HA -0.025 4.434 4.460 -0.002 0.000 0.277 229 C C 1.794 177.163 174.990 0.632 0.000 1.451 229 C CA -0.213 59.011 59.018 0.343 0.000 1.735 229 C CB -1.436 26.209 27.740 -0.157 0.000 1.704 229 C HN 0.206 nan 8.230 nan 0.000 0.571 230 F N -0.218 119.832 119.950 0.167 0.000 2.720 230 F HA 0.388 4.914 4.527 -0.002 0.000 0.301 230 F C 0.984 176.855 175.800 0.118 0.000 1.103 230 F CA -0.382 57.715 58.000 0.161 0.000 1.291 230 F CB -0.170 38.885 39.000 0.091 0.000 1.086 230 F HN 0.032 nan 8.300 nan 0.000 0.592 231 I N 2.951 123.686 120.570 0.275 0.000 2.257 231 I HA 0.072 4.241 4.170 -0.002 0.000 0.290 231 I C -0.231 175.960 176.117 0.123 0.000 1.137 231 I CA -0.780 60.617 61.300 0.162 0.000 1.255 231 I CB -0.666 37.408 38.000 0.123 0.000 1.485 231 I HN 0.049 nan 8.210 nan 0.000 0.534 232 D N 4.701 125.154 120.400 0.087 0.000 2.795 232 D HA -0.143 4.496 4.640 -0.002 0.000 0.221 232 D C 1.100 177.418 176.300 0.030 0.000 1.108 232 D CA 1.136 55.156 54.000 0.033 0.000 0.832 232 D CB 0.840 41.635 40.800 -0.009 0.000 1.183 232 D HN 0.792 nan 8.370 nan 0.000 0.503 233 G N 2.806 111.615 108.800 0.016 0.000 2.383 233 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.229 233 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.229 233 G C 0.496 175.419 174.900 0.039 0.000 1.089 233 G CA 0.188 45.298 45.100 0.017 0.000 0.640 233 G HN 0.837 nan 8.290 nan 0.000 0.510 234 N N 1.233 119.970 118.700 0.062 0.000 2.073 234 N HA 0.171 4.910 4.740 -0.002 0.000 0.276 234 N C 1.292 176.841 175.510 0.066 0.000 1.253 234 N CA 1.306 54.398 53.050 0.070 0.000 0.815 234 N CB 0.351 38.898 38.487 0.099 0.000 1.051 234 N HN 0.627 nan 8.380 nan 0.000 0.477 235 E N 2.354 122.585 120.200 0.051 0.000 2.028 235 E HA -0.235 4.114 4.350 -0.002 0.000 0.190 235 E C 1.106 177.732 176.600 0.044 0.000 0.984 235 E CA 1.100 57.527 56.400 0.045 0.000 0.800 235 E CB 0.027 29.748 29.700 0.035 0.000 0.758 235 E HN 0.693 nan 8.360 nan 0.000 0.448 236 N N -0.455 118.262 118.700 0.028 0.000 2.080 236 N HA -0.085 4.655 4.740 -0.002 0.000 0.189 236 N C 1.906 177.410 175.510 -0.011 0.000 1.036 236 N CA 1.479 54.515 53.050 -0.024 0.000 0.846 236 N CB -0.379 38.080 38.487 -0.047 0.000 1.015 236 N HN 0.226 nan 8.380 nan 0.000 0.423 237 G N -0.139 108.690 108.800 0.049 0.000 2.581 237 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.223 237 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.223 237 G C 0.909 175.967 174.900 0.263 0.000 1.094 237 G CA 1.425 46.599 45.100 0.123 0.000 0.736 237 G HN 0.383 nan 8.290 nan 0.000 0.588 238 D N -0.351 120.190 120.400 0.235 0.000 2.338 238 D HA 0.097 4.737 4.640 -0.002 0.000 0.208 238 D C 2.631 179.065 176.300 0.223 0.000 0.997 238 D CA -0.124 54.072 54.000 0.326 0.000 0.880 238 D CB -0.010 40.899 40.800 0.181 0.000 0.980 238 D HN 0.292 nan 8.370 nan 0.000 0.509 239 L N 0.683 121.967 121.223 0.102 0.000 2.042 239 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 239 L C 2.432 179.335 176.870 0.054 0.000 1.076 239 L CA 0.899 55.773 54.840 0.057 0.000 0.749 239 L CB -0.290 41.763 42.059 -0.010 0.000 0.893 239 L HN 0.025 nan 8.230 nan 0.000 0.432 240 L N -2.401 118.816 121.223 -0.010 0.000 2.109 240 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 240 L C 2.386 179.214 176.870 -0.069 0.000 1.086 240 L CA 1.272 56.076 54.840 -0.059 0.000 0.760 240 L CB -0.632 41.310 42.059 -0.195 0.000 0.910 240 L HN 0.347 nan 8.230 nan 0.000 0.437 241 W N 1.289 122.563 121.300 -0.043 0.000 2.335 241 W HA -0.223 4.436 4.660 -0.002 0.000 0.311 241 W C 2.257 178.670 176.519 -0.176 0.000 1.213 241 W CA 1.450 58.728 57.345 -0.111 0.000 1.274 241 W CB -0.372 29.116 29.460 0.047 0.000 1.148 241 W HN 0.173 nan 8.180 nan 0.000 0.498 242 D N -1.160 119.356 120.400 0.193 0.000 2.182 242 D HA -0.222 4.417 4.640 -0.002 0.000 0.201 242 D C 1.728 178.030 176.300 0.003 0.000 0.986 242 D CA 1.335 55.390 54.000 0.092 0.000 0.847 242 D CB -0.486 40.387 40.800 0.122 0.000 0.942 242 D HN 0.049 nan 8.370 nan 0.000 0.467 243 F N 0.443 120.325 119.950 -0.114 0.000 2.147 243 F HA 0.074 4.600 4.527 -0.002 0.000 0.291 243 F C 1.837 177.566 175.800 -0.119 0.000 1.093 243 F CA 0.798 58.712 58.000 -0.143 0.000 1.263 243 F CB -0.178 38.744 39.000 -0.131 0.000 1.036 243 F HN -0.123 nan 8.300 nan 0.000 0.481 244 L N -0.158 120.990 121.223 -0.125 0.000 2.127 244 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 244 L C 2.138 178.856 176.870 -0.254 0.000 1.089 244 L CA 1.916 56.617 54.840 -0.232 0.000 0.757 244 L CB -1.248 40.499 42.059 -0.518 0.000 0.899 244 L HN 0.365 nan 8.230 nan 0.000 0.434 245 T N -5.251 109.022 114.554 -0.467 0.000 3.023 245 T HA 0.099 4.449 4.350 -0.002 0.000 0.253 245 T C 0.655 175.019 174.700 -0.559 0.000 1.038 245 T CA -0.312 61.268 62.100 -0.866 0.000 0.962 245 T CB 0.112 68.150 68.868 -1.384 0.000 1.018 245 T HN 0.252 nan 8.240 nan 0.000 0.521 246 E N 1.356 121.358 120.200 -0.331 0.000 2.199 246 E HA -0.141 4.208 4.350 -0.002 0.000 0.208 246 E C -1.059 175.479 176.600 -0.104 0.000 1.310 246 E CA 0.543 56.829 56.400 -0.190 0.000 0.709 246 E CB -1.647 27.978 29.700 -0.126 0.000 1.127 246 E HN 0.642 nan 8.360 nan 0.000 0.354 247 T N -0.362 114.133 114.554 -0.099 0.000 2.991 247 T HA 0.258 4.608 4.350 -0.002 0.000 0.303 247 T C -0.052 174.698 174.700 0.085 0.000 1.015 247 T CA -0.761 61.343 62.100 0.008 0.000 1.007 247 T CB 1.212 70.092 68.868 0.021 0.000 1.034 247 T HN 0.197 nan 8.240 nan 0.000 0.446 248 C N 4.182 123.536 119.300 0.090 0.000 2.523 248 C HA 0.036 4.495 4.460 -0.002 0.000 0.406 248 C C 1.003 176.051 174.990 0.096 0.000 1.449 248 C CA -0.031 59.042 59.018 0.092 0.000 1.588 248 C CB -1.524 26.262 27.740 0.078 0.000 2.514 248 C HN 0.978 nan 8.230 nan 0.000 0.606 249 N N 2.547 121.305 118.700 0.097 0.000 2.629 249 N HA -0.223 4.516 4.740 -0.002 0.000 0.278 249 N C 0.166 175.724 175.510 0.080 0.000 1.102 249 N CA 0.645 53.740 53.050 0.075 0.000 0.759 249 N CB -0.691 37.814 38.487 0.030 0.000 0.911 249 N HN 0.794 nan 8.380 nan 0.000 0.553 250 F N 1.913 121.844 119.950 -0.031 0.000 2.046 250 F HA -0.211 4.316 4.527 -0.001 0.000 0.297 250 F C 1.950 177.658 175.800 -0.154 0.000 1.123 250 F CA 1.830 59.785 58.000 -0.075 0.000 1.199 250 F CB -0.101 38.882 39.000 -0.028 0.000 0.972 250 F HN 0.321 nan 8.300 nan 0.000 0.474 251 N N 0.863 119.362 118.700 -0.334 0.000 2.004 251 N HA -0.197 4.542 4.740 -0.002 0.000 0.196 251 N C 1.778 177.076 175.510 -0.352 0.000 1.064 251 N CA 1.767 54.526 53.050 -0.485 0.000 0.855 251 N CB -1.149 37.128 38.487 -0.349 0.000 1.056 251 N HN 0.334 nan 8.380 nan 0.000 0.423 252 A N -0.116 122.582 122.820 -0.203 0.000 2.263 252 A HA 0.158 4.477 4.320 -0.002 0.000 0.205 252 A C 1.425 178.932 177.584 -0.128 0.000 1.226 252 A CA 1.796 53.747 52.037 -0.144 0.000 0.810 252 A CB -1.005 17.944 19.000 -0.085 0.000 0.784 252 A HN 0.645 nan 8.150 nan 0.000 0.486 253 T N -2.644 111.808 114.554 -0.170 0.000 3.328 253 T HA 0.654 5.003 4.350 -0.002 0.000 0.305 253 T C 0.223 174.834 174.700 -0.149 0.000 0.939 253 T CA 0.709 62.740 62.100 -0.116 0.000 0.950 253 T CB -0.122 68.717 68.868 -0.049 0.000 1.182 253 T HN 0.995 nan 8.240 nan 0.000 0.545 254 A N 1.326 123.978 122.820 -0.280 0.000 2.498 254 A HA 0.826 5.145 4.320 -0.002 0.000 0.298 254 A C -2.984 174.447 177.584 -0.256 0.000 1.075 254 A CA -1.639 50.225 52.037 -0.288 0.000 0.714 254 A CB 0.736 19.405 19.000 -0.551 0.000 1.299 254 A HN 0.050 nan 8.150 nan 0.000 0.407 255 P HA 0.045 nan 4.420 nan 0.000 0.258 255 P C -1.733 175.493 177.300 -0.122 0.000 1.172 255 P CA -0.442 62.608 63.100 -0.084 0.000 0.762 255 P CB 0.392 32.088 31.700 -0.007 0.000 0.764 256 P HA -0.220 nan 4.420 nan 0.000 0.218 256 P C 1.084 178.340 177.300 -0.075 0.000 1.149 256 P CA 2.025 65.050 63.100 -0.124 0.000 0.817 256 P CB -0.350 31.290 31.700 -0.100 0.000 0.785 257 D N 0.551 120.931 120.400 -0.034 0.000 2.149 257 D HA -0.179 4.460 4.640 -0.002 0.000 0.198 257 D C 2.050 178.375 176.300 0.042 0.000 0.990 257 D CA 1.380 55.383 54.000 0.004 0.000 0.839 257 D CB -0.947 39.863 40.800 0.017 0.000 0.948 257 D HN 0.098 nan 8.370 nan 0.000 0.460 258 L N -0.040 121.219 121.223 0.060 0.000 2.007 258 L HA 0.062 4.401 4.340 -0.002 0.000 0.205 258 L C 2.447 179.405 176.870 0.146 0.000 1.073 258 L CA 2.180 57.117 54.840 0.162 0.000 0.744 258 L CB -0.666 41.523 42.059 0.216 0.000 0.898 258 L HN 0.224 nan 8.230 nan 0.000 0.435 259 R N -0.581 119.920 120.500 0.001 0.000 2.211 259 R HA -0.194 4.145 4.340 -0.002 0.000 0.240 259 R C 1.982 178.250 176.300 -0.055 0.000 1.144 259 R CA 1.211 57.264 56.100 -0.079 0.000 0.992 259 R CB -0.272 29.789 30.300 -0.398 0.000 0.869 259 R HN 0.581 nan 8.270 nan 0.000 0.462 260 A N 1.161 123.963 122.820 -0.030 0.000 1.855 260 A HA -0.171 4.149 4.320 -0.002 0.000 0.215 260 A C 1.847 179.445 177.584 0.023 0.000 1.191 260 A CA 1.506 53.531 52.037 -0.020 0.000 0.613 260 A CB -0.369 18.624 19.000 -0.013 0.000 0.829 260 A HN 0.522 nan 8.150 nan 0.000 0.442 261 E N 0.095 120.345 120.200 0.084 0.000 2.077 261 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 261 E C 2.001 178.635 176.600 0.057 0.000 0.989 261 E CA 1.111 57.585 56.400 0.123 0.000 0.800 261 E CB -0.398 29.467 29.700 0.276 0.000 0.746 261 E HN 0.586 nan 8.360 nan 0.000 0.452 262 L N 0.960 122.195 121.223 0.021 0.000 2.012 262 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 262 L C 2.676 179.539 176.870 -0.012 0.000 1.073 262 L CA 1.353 56.141 54.840 -0.086 0.000 0.748 262 L CB -0.906 41.224 42.059 0.119 0.000 0.891 262 L HN 0.266 nan 8.230 nan 0.000 0.431 263 G N -0.038 108.797 108.800 0.059 0.000 2.491 263 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.218 263 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.218 263 G C 1.871 176.709 174.900 -0.102 0.000 1.180 263 G CA 1.648 46.701 45.100 -0.077 0.000 0.774 263 G HN 0.402 nan 8.290 nan 0.000 0.562 264 K N 0.384 120.756 120.400 -0.047 0.000 2.057 264 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 264 K C 2.171 178.731 176.600 -0.067 0.000 1.049 264 K CA 1.977 58.251 56.287 -0.022 0.000 0.931 264 K CB -0.862 31.636 32.500 -0.004 0.000 0.714 264 K HN 0.314 nan 8.250 nan 0.000 0.440 265 D N 0.399 120.700 120.400 -0.166 0.000 2.149 265 D HA 0.001 4.640 4.640 -0.002 0.000 0.201 265 D C 1.934 177.877 176.300 -0.596 0.000 0.972 265 D CA 0.797 54.536 54.000 -0.434 0.000 0.835 265 D CB 0.001 40.453 40.800 -0.580 0.000 0.966 265 D HN 0.372 nan 8.370 nan 0.000 0.476 266 L N 0.456 121.480 121.223 -0.331 0.000 2.187 266 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 266 L C 2.706 179.656 176.870 0.132 0.000 1.100 266 L CA 1.430 56.227 54.840 -0.072 0.000 0.765 266 L CB -0.673 41.371 42.059 -0.025 0.000 0.904 266 L HN 0.115 nan 8.230 nan 0.000 0.437 267 Q N 0.148 120.045 119.800 0.162 0.000 2.424 267 Q HA -0.031 4.308 4.340 -0.002 0.000 0.204 267 Q C 0.951 176.996 176.000 0.075 0.000 0.933 267 Q CA 0.424 56.337 55.803 0.185 0.000 0.929 267 Q CB -0.277 28.636 28.738 0.291 0.000 1.037 267 Q HN 0.376 nan 8.270 nan 0.000 0.511 268 E N 1.153 121.358 120.200 0.008 0.000 2.422 268 E HA 0.045 4.394 4.350 -0.002 0.000 0.260 268 E C -1.359 175.300 176.600 0.097 0.000 1.108 268 E CA -1.423 54.993 56.400 0.027 0.000 0.943 268 E CB 1.118 30.796 29.700 -0.037 0.000 0.961 268 E HN 0.210 nan 8.360 nan 0.000 0.443 269 P HA -0.184 nan 4.420 nan 0.000 0.215 269 P C 0.393 177.741 177.300 0.081 0.000 1.157 269 P CA 1.525 64.665 63.100 0.068 0.000 0.859 269 P CB -0.090 31.636 31.700 0.043 0.000 0.786 270 E N -1.529 118.750 120.200 0.131 0.000 2.510 270 E HA -0.121 4.228 4.350 -0.002 0.000 0.202 270 E C 1.012 177.606 176.600 -0.010 0.000 1.072 270 E CA 0.746 57.189 56.400 0.071 0.000 0.883 270 E CB -0.704 29.059 29.700 0.105 0.000 0.818 270 E HN 0.220 nan 8.360 nan 0.000 0.548 271 F N 0.288 120.154 119.950 -0.139 0.000 2.577 271 F HA 0.313 4.839 4.527 -0.001 0.000 0.276 271 F C 0.783 176.392 175.800 -0.320 0.000 1.032 271 F CA -0.046 57.808 58.000 -0.242 0.000 1.297 271 F CB 0.822 39.792 39.000 -0.050 0.000 1.061 271 F HN -0.168 nan 8.300 nan 0.000 0.680 272 S N -1.089 114.657 115.700 0.075 0.000 2.651 272 S HA 0.829 5.298 4.470 -0.002 0.000 0.279 272 S C -1.171 173.429 174.600 -0.001 0.000 1.148 272 S CA -0.685 57.523 58.200 0.013 0.000 0.837 272 S CB 1.869 65.129 63.200 0.100 0.000 1.138 272 S HN 0.106 nan 8.310 nan 0.000 0.478 273 A N 0.665 123.474 122.820 -0.019 0.000 2.343 273 A HA 0.797 5.116 4.320 -0.002 0.000 0.316 273 A C -0.395 177.171 177.584 -0.030 0.000 1.104 273 A CA -0.779 51.245 52.037 -0.021 0.000 0.768 273 A CB 0.815 19.799 19.000 -0.027 0.000 1.213 273 A HN 0.939 nan 8.150 nan 0.000 0.456 274 K N 0.898 121.279 120.400 -0.032 0.000 2.267 274 K HA 0.695 5.014 4.320 -0.002 0.000 0.282 274 K C -0.262 176.314 176.600 -0.039 0.000 1.078 274 K CA 0.122 56.380 56.287 -0.049 0.000 0.903 274 K CB 0.408 32.879 32.500 -0.048 0.000 1.111 274 K HN 1.702 nan 8.250 nan 0.000 0.475 275 K N 0.443 120.817 120.400 -0.043 0.000 2.501 275 K HA 0.747 5.066 4.320 -0.002 0.000 0.252 275 K C 0.657 177.235 176.600 -0.036 0.000 0.934 275 K CA 0.447 56.714 56.287 -0.034 0.000 0.797 275 K CB 0.308 32.792 32.500 -0.027 0.000 1.270 275 K HN 2.116 nan 8.250 nan 0.000 0.431 276 E N -0.671 119.511 120.200 -0.030 0.000 2.805 276 E HA -0.032 4.317 4.350 -0.002 0.000 0.266 276 E C 1.748 178.328 176.600 -0.034 0.000 1.092 276 E CA 2.746 59.129 56.400 -0.029 0.000 0.781 276 E CB -2.440 27.244 29.700 -0.027 0.000 1.379 276 E HN 2.834 nan 8.360 nan 0.000 0.433 277 G N -3.982 104.794 108.800 -0.040 0.000 2.259 277 G HA2 0.338 4.298 3.960 -0.002 0.000 0.217 277 G HA3 0.338 4.298 3.960 -0.002 0.000 0.217 277 G C 0.812 175.674 174.900 -0.062 0.000 1.001 277 G CA 1.319 46.392 45.100 -0.044 0.000 0.627 277 G HN 2.049 nan 8.290 nan 0.000 0.501 278 K N 0.177 120.538 120.400 -0.066 0.000 2.185 278 K HA 0.914 5.233 4.320 -0.002 0.000 0.240 278 K C -0.230 176.305 176.600 -0.108 0.000 0.983 278 K CA 0.022 56.258 56.287 -0.085 0.000 0.873 278 K CB 2.017 34.479 32.500 -0.063 0.000 1.118 278 K HN 1.030 nan 8.250 nan 0.000 0.441 279 V N 2.740 122.565 119.914 -0.148 0.000 2.326 279 V HA 0.381 4.500 4.120 -0.002 0.000 0.281 279 V C -0.672 175.368 176.094 -0.090 0.000 1.015 279 V CA -0.636 61.565 62.300 -0.165 0.000 0.823 279 V CB 0.618 32.230 31.823 -0.351 0.000 1.009 279 V HN 0.671 nan 8.190 nan 0.000 0.436 280 L N 5.221 126.421 121.223 -0.039 0.000 2.282 280 L HA 0.544 4.883 4.340 -0.002 0.000 0.288 280 L C -0.301 176.600 176.870 0.052 0.000 1.033 280 L CA -0.431 54.415 54.840 0.009 0.000 0.807 280 L CB 1.135 43.191 42.059 -0.005 0.000 1.209 280 L HN 0.457 nan 8.230 nan 0.000 0.423 281 F N 3.278 123.171 119.950 -0.095 0.000 2.429 281 F HA 0.172 4.698 4.527 -0.002 0.000 0.348 281 F C 0.900 176.618 175.800 -0.137 0.000 1.109 281 F CA -0.247 57.668 58.000 -0.143 0.000 1.232 281 F CB 0.638 39.508 39.000 -0.218 0.000 1.157 281 F HN 0.482 nan 8.300 nan 0.000 0.564 282 N N 4.389 122.669 118.700 -0.700 0.000 2.406 282 N HA -0.051 4.689 4.740 -0.002 0.000 0.265 282 N C -0.321 174.957 175.510 -0.388 0.000 1.203 282 N CA 0.293 53.066 53.050 -0.463 0.000 0.945 282 N CB -0.221 37.987 38.487 -0.465 0.000 1.165 282 N HN 0.662 nan 8.380 nan 0.000 0.485 283 N N 1.976 120.659 118.700 -0.029 0.000 2.321 283 N HA 0.086 4.825 4.740 -0.002 0.000 0.242 283 N C -0.794 174.851 175.510 0.225 0.000 1.141 283 N CA -0.252 52.947 53.050 0.248 0.000 0.864 283 N CB 0.188 38.911 38.487 0.394 0.000 1.100 283 N HN 0.301 nan 8.380 nan 0.000 0.510 284 T N 1.179 115.795 114.554 0.104 0.000 2.891 284 T HA 0.003 4.352 4.350 -0.002 0.000 0.296 284 T C 0.249 175.031 174.700 0.136 0.000 1.025 284 T CA 0.508 62.674 62.100 0.110 0.000 1.149 284 T CB 0.254 69.154 68.868 0.054 0.000 1.007 284 T HN 0.136 nan 8.240 nan 0.000 0.528 285 L N 2.364 123.670 121.223 0.139 0.000 2.330 285 L HA 0.536 4.875 4.340 -0.002 0.000 0.271 285 L C 0.413 177.259 176.870 -0.039 0.000 1.013 285 L CA -0.838 54.011 54.840 0.015 0.000 0.816 285 L CB 1.905 43.930 42.059 -0.057 0.000 1.287 285 L HN 0.521 nan 8.230 nan 0.000 0.435 286 S N 1.102 116.653 115.700 -0.247 0.000 2.482 286 S HA 0.664 5.133 4.470 -0.002 0.000 0.303 286 S C -0.990 173.325 174.600 -0.475 0.000 1.091 286 S CA -0.393 57.709 58.200 -0.163 0.000 1.057 286 S CB 0.941 64.100 63.200 -0.067 0.000 1.031 286 S HN 0.244 nan 8.310 nan 0.000 0.485 287 F N 2.700 122.625 119.950 -0.042 0.000 2.382 287 F HA 0.519 5.045 4.527 -0.002 0.000 0.361 287 F C -0.053 175.788 175.800 0.068 0.000 1.109 287 F CA -0.685 57.238 58.000 -0.127 0.000 1.031 287 F CB 0.526 39.218 39.000 -0.514 0.000 1.234 287 F HN 0.319 nan 8.300 nan 0.000 0.445 288 I N 3.960 124.605 120.570 0.125 0.000 2.336 288 I HA 0.446 4.615 4.170 -0.002 0.000 0.292 288 I C -0.686 175.554 176.117 0.204 0.000 0.991 288 I CA -0.892 60.488 61.300 0.134 0.000 1.227 288 I CB 1.531 39.511 38.000 -0.032 0.000 1.366 288 I HN 0.179 nan 8.210 nan 0.000 0.466 289 V N 7.762 127.848 119.914 0.287 0.000 2.378 289 V HA 0.439 4.558 4.120 -0.002 0.000 0.288 289 V C -0.034 176.224 176.094 0.274 0.000 1.016 289 V CA -0.436 62.048 62.300 0.306 0.000 0.840 289 V CB 1.723 33.791 31.823 0.409 0.000 0.994 289 V HN 0.473 nan 8.190 nan 0.000 0.431 290 I N 4.451 125.160 120.570 0.233 0.000 2.354 290 I HA 0.424 4.593 4.170 -0.002 0.000 0.292 290 I C 0.184 176.439 176.117 0.231 0.000 0.989 290 I CA -0.608 60.832 61.300 0.233 0.000 1.188 290 I CB 1.433 39.552 38.000 0.198 0.000 1.342 290 I HN 0.480 nan 8.210 nan 0.000 0.457 291 E N 4.412 124.740 120.200 0.214 0.000 2.343 291 E HA 0.426 4.775 4.350 -0.002 0.000 0.269 291 E C 0.075 176.819 176.600 0.240 0.000 1.047 291 E CA -0.330 56.187 56.400 0.195 0.000 0.874 291 E CB 1.406 31.195 29.700 0.148 0.000 1.033 291 E HN 0.665 nan 8.360 nan 0.000 0.409 292 A N 0.000 122.928 122.820 0.179 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 292 A CA 0.000 52.106 52.037 0.115 0.000 0.836 292 A CB 0.000 19.015 19.000 0.025 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486