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 3ipv_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEETSFVFSK FKPLEPNLIL QGDALVTVAG VLQLTNVDSN GVPEPSSLGR DATA SEQUENCE ATYSAPINIW DSATGLVASF ATSFRFTIYA PNIATIADGL AFFLAPVASA DATA SEQUENCE PDSGGGFLGL FDSAVGDTTY QTVAVEFDTY ENTVFTDPPY THIGFDVNSI DATA SEQUENCE SSIKTVKWSL ANGEAAKVLI TYNSAVKLLV ASLVYPSSKT SFILADIVDL DATA SEQUENCE SSVLPEWVRV GFSAATGASK GYIETHDVFS WSFASKLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 1.627 121.840 120.200 0.021 0.000 2.146 2 E HA 0.528 4.872 4.350 -0.009 0.000 0.282 2 E C -0.608 176.011 176.600 0.031 0.000 0.989 2 E CA -0.044 56.373 56.400 0.029 0.000 0.799 2 E CB 1.415 31.119 29.700 0.007 0.000 1.088 2 E HN 0.610 nan 8.360 nan 0.000 0.397 3 E N 1.019 121.249 120.200 0.050 0.000 2.367 3 E HA 0.548 4.893 4.350 -0.009 0.000 0.273 3 E C -0.940 175.712 176.600 0.087 0.000 0.903 3 E CA -0.773 55.658 56.400 0.052 0.000 0.764 3 E CB 2.263 31.978 29.700 0.025 0.000 1.252 3 E HN 0.172 nan 8.360 nan 0.000 0.446 4 T N 1.138 115.757 114.554 0.108 0.000 2.921 4 T HA 0.556 4.900 4.350 -0.009 0.000 0.297 4 T C -1.065 173.695 174.700 0.099 0.000 1.013 4 T CA -0.789 61.407 62.100 0.160 0.000 0.990 4 T CB 1.406 70.439 68.868 0.275 0.000 1.023 4 T HN 0.546 nan 8.240 nan 0.000 0.447 5 S N 1.963 117.684 115.700 0.034 0.000 2.596 5 S HA 0.942 5.407 4.470 -0.009 0.000 0.270 5 S C -1.486 173.017 174.600 -0.161 0.000 1.155 5 S CA -1.040 57.061 58.200 -0.165 0.000 0.827 5 S CB 1.633 64.719 63.200 -0.191 0.000 1.130 5 S HN 0.833 nan 8.310 nan 0.000 0.467 6 F N -1.613 118.154 119.950 -0.306 0.000 2.713 6 F HA 0.874 5.397 4.527 -0.007 0.000 0.311 6 F C -1.838 173.725 175.800 -0.395 0.000 1.141 6 F CA -1.205 56.530 58.000 -0.441 0.000 0.939 6 F CB 1.039 39.559 39.000 -0.800 0.000 1.325 6 F HN 0.513 nan 8.300 nan 0.000 0.453 7 V N 1.582 121.370 119.914 -0.210 0.000 2.686 7 V HA 0.489 4.603 4.120 -0.009 0.000 0.306 7 V C -1.473 174.491 176.094 -0.216 0.000 1.065 7 V CA -0.739 61.478 62.300 -0.137 0.000 0.894 7 V CB 2.033 33.804 31.823 -0.087 0.000 1.004 7 V HN 0.679 nan 8.190 nan 0.000 0.424 8 F N 2.116 122.072 119.950 0.010 0.000 2.359 8 F HA 0.352 4.873 4.527 -0.010 0.000 0.369 8 F C 1.369 177.080 175.800 -0.149 0.000 1.084 8 F CA -0.092 57.824 58.000 -0.140 0.000 1.096 8 F CB 1.999 40.766 39.000 -0.388 0.000 1.335 8 F HN 0.494 nan 8.300 nan 0.000 0.457 9 S N 2.424 118.156 115.700 0.054 0.000 2.481 9 S HA 0.000 4.465 4.470 -0.009 0.000 0.231 9 S C 0.477 175.105 174.600 0.047 0.000 0.996 9 S CA 0.667 58.904 58.200 0.062 0.000 0.942 9 S CB -0.226 63.004 63.200 0.050 0.000 0.768 9 S HN 0.686 nan 8.310 nan 0.000 0.520 10 K N -1.437 118.952 120.400 -0.019 0.000 2.533 10 K HA 0.488 4.802 4.320 -0.009 0.000 0.284 10 K C -1.437 175.054 176.600 -0.182 0.000 1.025 10 K CA -0.955 55.321 56.287 -0.018 0.000 0.900 10 K CB 0.536 33.096 32.500 0.101 0.000 1.519 10 K HN -0.011 nan 8.250 nan 0.000 0.432 11 F N 0.631 120.721 119.950 0.233 0.000 2.541 11 F HA 0.527 5.048 4.527 -0.010 0.000 0.331 11 F C -0.145 175.755 175.800 0.167 0.000 1.057 11 F CA -0.733 57.391 58.000 0.207 0.000 0.975 11 F CB 1.899 40.963 39.000 0.106 0.000 1.246 11 F HN 0.272 nan 8.300 nan 0.000 0.484 12 K N 1.299 121.901 120.400 0.337 0.000 2.371 12 K HA 0.355 4.669 4.320 -0.009 0.000 0.251 12 K C -2.377 174.329 176.600 0.178 0.000 0.934 12 K CA -1.791 54.625 56.287 0.215 0.000 0.798 12 K CB 2.027 34.630 32.500 0.172 0.000 1.204 12 K HN 0.112 nan 8.250 nan 0.000 0.427 13 P HA -0.177 nan 4.420 nan 0.000 0.217 13 P C 0.166 177.516 177.300 0.084 0.000 1.148 13 P CA 1.010 64.166 63.100 0.094 0.000 0.828 13 P CB 0.353 32.097 31.700 0.073 0.000 0.783 14 L N 0.679 121.954 121.223 0.088 0.000 2.261 14 L HA 0.267 4.602 4.340 -0.009 0.000 0.289 14 L C -0.193 176.744 176.870 0.112 0.000 1.059 14 L CA -0.135 54.753 54.840 0.080 0.000 0.816 14 L CB 0.433 42.529 42.059 0.061 0.000 1.191 14 L HN -0.131 nan 8.230 nan 0.000 0.431 15 E N 6.756 127.026 120.200 0.117 0.000 3.117 15 E HA 0.307 4.651 4.350 -0.009 0.000 0.262 15 E C -2.045 174.631 176.600 0.126 0.000 1.202 15 E CA -1.214 55.289 56.400 0.171 0.000 0.853 15 E CB 0.948 30.795 29.700 0.245 0.000 1.426 15 E HN 0.329 nan 8.360 nan 0.000 0.387 16 P HA -0.056 nan 4.420 nan 0.000 0.233 16 P C 0.250 177.547 177.300 -0.006 0.000 1.167 16 P CA 0.537 63.654 63.100 0.029 0.000 0.770 16 P CB 0.182 31.888 31.700 0.011 0.000 0.837 17 N N -0.398 118.318 118.700 0.027 0.000 2.383 17 N HA 0.012 4.746 4.740 -0.009 0.000 0.192 17 N C 0.136 175.620 175.510 -0.042 0.000 1.141 17 N CA 0.075 53.069 53.050 -0.094 0.000 0.851 17 N CB -0.340 38.096 38.487 -0.085 0.000 0.976 17 N HN 0.194 nan 8.380 nan 0.000 0.465 18 L N 1.168 122.435 121.223 0.074 0.000 2.376 18 L HA 0.487 4.821 4.340 -0.009 0.000 0.275 18 L C -0.902 175.972 176.870 0.006 0.000 0.987 18 L CA -0.731 54.157 54.840 0.080 0.000 0.828 18 L CB 1.891 44.025 42.059 0.125 0.000 1.249 18 L HN -0.041 nan 8.230 nan 0.000 0.409 19 I N 5.659 126.215 120.570 -0.024 0.000 2.301 19 I HA 0.234 4.399 4.170 -0.009 0.000 0.292 19 I C -0.263 175.838 176.117 -0.027 0.000 1.046 19 I CA -0.240 61.039 61.300 -0.034 0.000 1.282 19 I CB 0.958 38.928 38.000 -0.050 0.000 1.409 19 I HN 0.370 nan 8.210 nan 0.000 0.484 20 L N 7.468 128.674 121.223 -0.028 0.000 2.289 20 L HA 0.470 4.804 4.340 -0.009 0.000 0.285 20 L C -0.214 176.636 176.870 -0.033 0.000 1.049 20 L CA -0.427 54.392 54.840 -0.036 0.000 0.804 20 L CB 1.065 43.100 42.059 -0.039 0.000 1.195 20 L HN 0.569 nan 8.230 nan 0.000 0.428 21 Q N 1.537 121.316 119.800 -0.035 0.000 2.397 21 Q HA 0.588 4.922 4.340 -0.009 0.000 0.275 21 Q C 0.384 176.359 176.000 -0.041 0.000 1.090 21 Q CA -0.252 55.530 55.803 -0.035 0.000 0.809 21 Q CB 2.609 31.329 28.738 -0.031 0.000 1.362 21 Q HN 0.812 nan 8.270 nan 0.000 0.431 22 G N 2.291 111.068 108.800 -0.039 0.000 2.591 22 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.298 22 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.298 22 G C -0.017 174.864 174.900 -0.031 0.000 1.195 22 G CA 0.531 45.608 45.100 -0.037 0.000 0.989 22 G HN 0.732 nan 8.290 nan 0.000 0.551 23 D N 1.887 122.268 120.400 -0.031 0.000 2.349 23 D HA 0.458 5.092 4.640 -0.009 0.000 0.214 23 D C 1.433 177.716 176.300 -0.029 0.000 1.063 23 D CA 0.832 54.819 54.000 -0.022 0.000 0.847 23 D CB -0.069 40.724 40.800 -0.011 0.000 0.933 23 D HN 0.866 nan 8.370 nan 0.000 0.513 24 A N 1.061 123.854 122.820 -0.045 0.000 2.546 24 A HA 0.394 4.708 4.320 -0.009 0.000 0.243 24 A C 0.116 177.664 177.584 -0.061 0.000 1.063 24 A CA 0.199 52.195 52.037 -0.067 0.000 0.757 24 A CB -0.333 18.614 19.000 -0.089 0.000 0.991 24 A HN 0.306 nan 8.150 nan 0.000 0.503 25 L N 0.366 121.547 121.223 -0.070 0.000 2.568 25 L HA 0.811 5.145 4.340 -0.009 0.000 0.257 25 L C -0.911 175.920 176.870 -0.066 0.000 1.024 25 L CA -0.953 53.856 54.840 -0.051 0.000 0.854 25 L CB 1.625 43.672 42.059 -0.020 0.000 1.460 25 L HN 0.276 nan 8.230 nan 0.000 0.409 26 V N 0.843 120.739 119.914 -0.030 0.000 2.398 26 V HA 0.605 4.719 4.120 -0.009 0.000 0.286 26 V C 0.693 176.815 176.094 0.046 0.000 1.026 26 V CA 0.169 62.472 62.300 0.005 0.000 0.868 26 V CB 1.456 33.317 31.823 0.063 0.000 0.982 26 V HN 1.060 nan 8.190 nan 0.000 0.443 27 T N 2.022 116.613 114.554 0.062 0.000 2.788 27 T HA 0.235 4.579 4.350 -0.009 0.000 0.287 27 T C 1.256 176.008 174.700 0.086 0.000 1.007 27 T CA -0.351 61.790 62.100 0.069 0.000 1.005 27 T CB 1.318 70.230 68.868 0.073 0.000 1.012 27 T HN 0.216 nan 8.240 nan 0.000 0.530 28 V N 1.658 121.614 119.914 0.071 0.000 2.568 28 V HA -0.088 4.026 4.120 -0.009 0.000 0.253 28 V C 2.953 179.097 176.094 0.084 0.000 1.072 28 V CA 2.089 64.431 62.300 0.071 0.000 1.084 28 V CB -1.596 30.260 31.823 0.054 0.000 0.676 28 V HN 1.058 nan 8.190 nan 0.000 0.469 29 A N -0.605 122.269 122.820 0.090 0.000 2.206 29 A HA 0.369 4.683 4.320 -0.009 0.000 0.211 29 A C 1.991 179.658 177.584 0.138 0.000 1.158 29 A CA 1.081 53.177 52.037 0.099 0.000 0.761 29 A CB -0.439 18.617 19.000 0.093 0.000 0.801 29 A HN 1.214 nan 8.150 nan 0.000 0.473 30 G N -1.448 107.454 108.800 0.169 0.000 2.141 30 G HA2 -0.087 3.868 3.960 -0.009 0.000 0.231 30 G HA3 -0.087 3.868 3.960 -0.009 0.000 0.231 30 G C 0.357 175.467 174.900 0.350 0.000 0.984 30 G CA 0.455 45.701 45.100 0.242 0.000 0.660 30 G HN 1.784 nan 8.290 nan 0.000 0.525 31 V N -0.158 119.921 119.914 0.276 0.000 2.481 31 V HA 0.836 4.950 4.120 -0.009 0.000 0.286 31 V C 0.447 176.583 176.094 0.071 0.000 1.042 31 V CA -1.014 61.450 62.300 0.273 0.000 0.928 31 V CB 1.631 33.633 31.823 0.297 0.000 0.986 31 V HN 1.007 nan 8.190 nan 0.000 0.462 32 L N 6.103 127.235 121.223 -0.151 0.000 2.312 32 L HA 0.455 4.789 4.340 -0.009 0.000 0.287 32 L C 0.304 177.011 176.870 -0.271 0.000 1.091 32 L CA 0.470 55.050 54.840 -0.434 0.000 0.846 32 L CB 0.393 41.763 42.059 -1.148 0.000 1.219 32 L HN 0.838 nan 8.230 nan 0.000 0.439 33 Q N 4.965 124.678 119.800 -0.145 0.000 2.389 33 Q HA 0.185 4.520 4.340 -0.009 0.000 0.244 33 Q C 0.856 176.799 176.000 -0.095 0.000 1.056 33 Q CA -0.143 55.611 55.803 -0.082 0.000 0.908 33 Q CB 1.231 29.957 28.738 -0.020 0.000 1.273 33 Q HN 0.817 nan 8.270 nan 0.000 0.471 34 L N 1.123 122.285 121.223 -0.102 0.000 2.056 34 L HA -0.075 4.259 4.340 -0.009 0.000 0.207 34 L C 1.213 178.063 176.870 -0.034 0.000 1.078 34 L CA 1.027 55.809 54.840 -0.096 0.000 0.749 34 L CB -0.250 41.730 42.059 -0.132 0.000 0.901 34 L HN 0.593 nan 8.230 nan 0.000 0.433 35 T N -3.369 111.211 114.554 0.044 0.000 2.940 35 T HA 0.269 4.614 4.350 -0.009 0.000 0.288 35 T C 0.020 174.755 174.700 0.058 0.000 1.033 35 T CA -0.902 61.242 62.100 0.072 0.000 1.033 35 T CB 1.317 70.300 68.868 0.192 0.000 1.079 35 T HN 0.002 nan 8.240 nan 0.000 0.496 36 N N 0.701 119.428 118.700 0.045 0.000 2.357 36 N HA 0.226 4.960 4.740 -0.009 0.000 0.257 36 N C -0.886 174.651 175.510 0.045 0.000 1.250 36 N CA 0.229 53.300 53.050 0.036 0.000 0.862 36 N CB 0.640 39.145 38.487 0.029 0.000 1.066 36 N HN 0.378 nan 8.380 nan 0.000 0.468 37 V N 2.006 121.945 119.914 0.041 0.000 2.709 37 V HA 0.109 4.223 4.120 -0.009 0.000 0.308 37 V C 0.078 176.198 176.094 0.043 0.000 1.062 37 V CA -0.984 61.346 62.300 0.050 0.000 0.901 37 V CB 2.056 33.914 31.823 0.060 0.000 1.003 37 V HN 0.701 nan 8.190 nan 0.000 0.425 38 D N 2.482 122.909 120.400 0.044 0.000 2.398 38 D HA 0.112 4.746 4.640 -0.009 0.000 0.264 38 D C 1.364 177.685 176.300 0.035 0.000 1.263 38 D CA 0.032 54.053 54.000 0.036 0.000 1.037 38 D CB 0.697 41.517 40.800 0.033 0.000 1.101 38 D HN 0.271 nan 8.370 nan 0.000 0.551 39 S N -1.511 114.206 115.700 0.029 0.000 2.442 39 S HA -0.126 4.338 4.470 -0.009 0.000 0.236 39 S C 1.127 175.741 174.600 0.024 0.000 1.007 39 S CA 1.031 59.247 58.200 0.025 0.000 0.965 39 S CB -0.781 62.432 63.200 0.021 0.000 0.773 39 S HN 0.505 nan 8.310 nan 0.000 0.504 40 N N -0.168 118.548 118.700 0.027 0.000 2.336 40 N HA 0.249 4.983 4.740 -0.009 0.000 0.189 40 N C 0.981 176.506 175.510 0.024 0.000 1.113 40 N CA 0.421 53.485 53.050 0.023 0.000 0.858 40 N CB 0.444 38.947 38.487 0.027 0.000 0.970 40 N HN 0.409 nan 8.380 nan 0.000 0.471 41 G N 0.172 108.995 108.800 0.038 0.000 2.157 41 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.239 41 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.239 41 G C -0.111 174.860 174.900 0.118 0.000 0.982 41 G CA -0.148 44.985 45.100 0.054 0.000 0.650 41 G HN 0.140 nan 8.290 nan 0.000 0.527 42 V N 2.772 122.747 119.914 0.102 0.000 2.408 42 V HA 0.415 4.529 4.120 -0.009 0.000 0.267 42 V C -1.008 175.137 176.094 0.085 0.000 1.047 42 V CA -1.450 60.919 62.300 0.115 0.000 0.937 42 V CB 1.060 32.931 31.823 0.080 0.000 0.999 42 V HN 0.254 nan 8.190 nan 0.000 0.472 43 P HA 0.194 nan 4.420 nan 0.000 0.270 43 P C -0.568 176.756 177.300 0.040 0.000 1.223 43 P CA -0.111 63.021 63.100 0.053 0.000 0.785 43 P CB 1.032 32.746 31.700 0.023 0.000 0.923 44 E N 1.712 121.938 120.200 0.042 0.000 2.244 44 E HA 0.471 4.816 4.350 -0.009 0.000 0.266 44 E C -2.204 174.421 176.600 0.042 0.000 0.914 44 E CA -2.092 54.330 56.400 0.037 0.000 0.794 44 E CB 1.299 31.019 29.700 0.033 0.000 1.210 44 E HN 0.377 nan 8.360 nan 0.000 0.414 45 P HA 0.147 nan 4.420 nan 0.000 0.284 45 P C -0.518 176.799 177.300 0.029 0.000 1.292 45 P CA -0.397 62.727 63.100 0.040 0.000 0.800 45 P CB 0.442 32.166 31.700 0.040 0.000 1.188 46 S N -3.241 112.471 115.700 0.021 0.000 3.533 46 S HA -0.148 4.316 4.470 -0.009 0.000 0.347 46 S C 0.423 175.032 174.600 0.015 0.000 1.101 46 S CA 1.018 59.225 58.200 0.013 0.000 1.009 46 S CB -2.444 60.762 63.200 0.009 0.000 0.916 46 S HN 0.756 nan 8.310 nan 0.000 0.496 47 S N 0.555 116.269 115.700 0.023 0.000 2.475 47 S HA 0.774 5.239 4.470 -0.009 0.000 0.298 47 S C -0.506 174.096 174.600 0.003 0.000 1.119 47 S CA -0.689 57.523 58.200 0.020 0.000 1.085 47 S CB 1.002 64.227 63.200 0.041 0.000 1.028 47 S HN 0.466 nan 8.310 nan 0.000 0.489 48 L N 4.515 125.729 121.223 -0.014 0.000 2.439 48 L HA 0.782 5.116 4.340 -0.009 0.000 0.270 48 L C -0.264 176.576 176.870 -0.050 0.000 0.972 48 L CA -0.255 54.560 54.840 -0.041 0.000 0.836 48 L CB 1.401 43.436 42.059 -0.040 0.000 1.255 48 L HN 0.883 nan 8.230 nan 0.000 0.404 49 G N 4.592 113.350 108.800 -0.071 0.000 2.696 49 G HA2 0.704 4.658 3.960 -0.009 0.000 0.295 49 G HA3 0.704 4.658 3.960 -0.009 0.000 0.295 49 G C -1.668 173.185 174.900 -0.078 0.000 1.398 49 G CA -0.667 44.392 45.100 -0.068 0.000 0.920 49 G HN 0.549 nan 8.290 nan 0.000 0.492 50 R N -0.367 120.099 120.500 -0.057 0.000 2.725 50 R HA 0.780 5.115 4.340 -0.009 0.000 0.277 50 R C -1.076 175.209 176.300 -0.024 0.000 0.987 50 R CA -0.931 55.158 56.100 -0.019 0.000 0.901 50 R CB 2.672 32.973 30.300 0.001 0.000 1.207 50 R HN 0.767 nan 8.270 nan 0.000 0.463 51 A N 1.014 123.825 122.820 -0.015 0.000 2.374 51 A HA 0.656 4.970 4.320 -0.009 0.000 0.305 51 A C -0.608 176.937 177.584 -0.064 0.000 1.053 51 A CA -0.699 51.311 52.037 -0.046 0.000 0.726 51 A CB 1.713 20.658 19.000 -0.092 0.000 1.229 51 A HN 0.725 nan 8.150 nan 0.000 0.431 52 T N -0.700 113.836 114.554 -0.030 0.000 2.893 52 T HA 0.549 4.894 4.350 -0.009 0.000 0.293 52 T C -0.598 174.155 174.700 0.088 0.000 1.027 52 T CA -0.548 61.530 62.100 -0.036 0.000 0.988 52 T CB 0.920 69.714 68.868 -0.124 0.000 1.043 52 T HN 0.693 nan 8.240 nan 0.000 0.461 53 Y N 2.889 123.204 120.300 0.026 0.000 2.811 53 Y HA 0.208 4.754 4.550 -0.008 0.000 0.334 53 Y C 1.888 177.702 175.900 -0.143 0.000 1.247 53 Y CA 0.578 58.576 58.100 -0.169 0.000 1.526 53 Y CB 0.827 38.946 38.460 -0.569 0.000 1.284 53 Y HN 0.967 nan 8.280 nan 0.000 0.586 54 S N 3.820 119.061 115.700 -0.765 0.000 2.406 54 S HA 0.097 4.562 4.470 -0.009 0.000 0.228 54 S C 0.838 175.200 174.600 -0.397 0.000 1.020 54 S CA 0.198 58.113 58.200 -0.474 0.000 0.965 54 S CB -0.458 62.511 63.200 -0.385 0.000 0.798 54 S HN 0.793 nan 8.310 nan 0.000 0.488 55 A N 3.003 125.495 122.820 -0.547 0.000 2.331 55 A HA 0.672 4.986 4.320 -0.009 0.000 0.283 55 A C -2.592 175.033 177.584 0.070 0.000 1.142 55 A CA -1.769 50.175 52.037 -0.155 0.000 0.812 55 A CB -0.046 18.936 19.000 -0.029 0.000 1.074 55 A HN 0.310 nan 8.150 nan 0.000 0.497 56 P HA 0.217 nan 4.420 nan 0.000 0.271 56 P C -0.676 176.887 177.300 0.439 0.000 1.218 56 P CA 0.058 63.299 63.100 0.234 0.000 0.780 56 P CB 0.453 32.254 31.700 0.169 0.000 0.901 57 I N 2.209 122.990 120.570 0.352 0.000 2.354 57 I HA 0.237 4.401 4.170 -0.009 0.000 0.292 57 I C 0.471 176.543 176.117 -0.075 0.000 0.989 57 I CA -0.940 60.480 61.300 0.200 0.000 1.188 57 I CB 0.686 38.740 38.000 0.089 0.000 1.342 57 I HN 0.267 nan 8.210 nan 0.000 0.457 58 N N 4.870 123.247 118.700 -0.538 0.000 2.405 58 N HA 0.140 4.875 4.740 -0.009 0.000 0.260 58 N C 0.479 175.705 175.510 -0.472 0.000 1.152 58 N CA 0.109 52.452 53.050 -1.178 0.000 0.948 58 N CB 0.742 38.405 38.487 -1.373 0.000 1.111 58 N HN 0.526 nan 8.380 nan 0.000 0.485 59 I N 3.967 124.324 120.570 -0.354 0.000 3.708 59 I HA 0.318 4.482 4.170 -0.009 0.000 0.302 59 I C -0.267 175.946 176.117 0.159 0.000 1.255 59 I CA 0.218 61.503 61.300 -0.024 0.000 1.362 59 I CB 0.086 38.120 38.000 0.056 0.000 1.100 59 I HN 0.572 nan 8.210 nan 0.000 0.434 60 W N -0.866 120.342 121.300 -0.152 0.000 2.937 60 W HA 0.493 5.147 4.660 -0.010 0.000 0.360 60 W C -2.041 174.406 176.519 -0.121 0.000 1.215 60 W CA -1.025 56.267 57.345 -0.088 0.000 1.183 60 W CB 0.564 30.009 29.460 -0.025 0.000 1.458 60 W HN -0.093 nan 8.180 nan 0.000 0.574 61 D N 0.177 120.637 120.400 0.101 0.000 2.896 61 D HA 0.307 4.941 4.640 -0.009 0.000 0.241 61 D C 0.427 176.776 176.300 0.081 0.000 1.188 61 D CA -0.199 53.742 54.000 -0.100 0.000 0.879 61 D CB 2.794 43.579 40.800 -0.025 0.000 1.553 61 D HN 0.383 nan 8.370 nan 0.000 0.515 62 S N 2.745 118.387 115.700 -0.096 0.000 2.371 62 S HA -0.073 4.391 4.470 -0.009 0.000 0.224 62 S C 1.956 176.626 174.600 0.117 0.000 1.029 62 S CA 1.508 59.751 58.200 0.071 0.000 0.978 62 S CB -0.255 62.913 63.200 -0.053 0.000 0.833 62 S HN 0.562 nan 8.310 nan 0.000 0.466 63 A N 0.906 123.761 122.820 0.059 0.000 1.873 63 A HA -0.044 4.270 4.320 -0.009 0.000 0.215 63 A C 2.494 180.122 177.584 0.072 0.000 1.186 63 A CA 2.298 54.370 52.037 0.059 0.000 0.616 63 A CB -1.517 17.506 19.000 0.038 0.000 0.823 63 A HN 0.763 nan 8.150 nan 0.000 0.442 64 T N -4.581 110.019 114.554 0.077 0.000 3.014 64 T HA 0.359 4.703 4.350 -0.009 0.000 0.263 64 T C 1.617 176.381 174.700 0.106 0.000 1.078 64 T CA 1.256 63.403 62.100 0.078 0.000 1.135 64 T CB -0.113 68.794 68.868 0.066 0.000 0.895 64 T HN 1.741 nan 8.240 nan 0.000 0.480 65 G N 1.309 110.211 108.800 0.169 0.000 2.179 65 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.260 65 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.260 65 G C -0.005 175.005 174.900 0.182 0.000 0.977 65 G CA 0.280 45.496 45.100 0.194 0.000 0.641 65 G HN 0.650 nan 8.290 nan 0.000 0.533 66 L N 0.474 121.799 121.223 0.171 0.000 2.418 66 L HA 0.621 4.955 4.340 -0.009 0.000 0.265 66 L C 0.688 177.685 176.870 0.210 0.000 1.143 66 L CA -0.882 54.043 54.840 0.141 0.000 0.809 66 L CB 1.392 43.507 42.059 0.094 0.000 1.124 66 L HN -0.032 nan 8.230 nan 0.000 0.456 67 V N 1.150 121.171 119.914 0.178 0.000 2.715 67 V HA 0.582 4.696 4.120 -0.009 0.000 0.310 67 V C 0.303 176.521 176.094 0.206 0.000 1.054 67 V CA -0.883 61.558 62.300 0.234 0.000 0.928 67 V CB 1.746 33.686 31.823 0.195 0.000 1.007 67 V HN 0.890 nan 8.190 nan 0.000 0.437 68 A N 2.655 125.614 122.820 0.231 0.000 2.407 68 A HA 0.589 4.903 4.320 -0.009 0.000 0.248 68 A C 0.472 178.235 177.584 0.299 0.000 1.082 68 A CA -0.037 52.129 52.037 0.215 0.000 0.785 68 A CB 0.237 19.362 19.000 0.210 0.000 1.020 68 A HN 0.774 nan 8.150 nan 0.000 0.489 69 S N 0.232 116.046 115.700 0.190 0.000 2.610 69 S HA 0.701 5.166 4.470 -0.009 0.000 0.273 69 S C -0.472 174.239 174.600 0.184 0.000 1.274 69 S CA -0.086 58.196 58.200 0.136 0.000 1.023 69 S CB 0.360 63.558 63.200 -0.004 0.000 0.962 69 S HN 0.787 nan 8.310 nan 0.000 0.523 70 F N -0.742 119.238 119.950 0.051 0.000 2.685 70 F HA 0.934 5.457 4.527 -0.007 0.000 0.315 70 F C -0.796 174.898 175.800 -0.177 0.000 1.126 70 F CA -1.447 56.459 58.000 -0.157 0.000 0.950 70 F CB 0.954 39.846 39.000 -0.180 0.000 1.360 70 F HN 0.627 nan 8.300 nan 0.000 0.469 71 A N 0.816 123.566 122.820 -0.117 0.000 2.520 71 A HA 0.749 5.063 4.320 -0.009 0.000 0.298 71 A C -1.307 176.202 177.584 -0.125 0.000 1.051 71 A CA -0.496 51.476 52.037 -0.109 0.000 0.690 71 A CB 1.622 20.538 19.000 -0.140 0.000 1.281 71 A HN 1.178 nan 8.150 nan 0.000 0.402 72 T N 0.642 115.216 114.554 0.034 0.000 2.993 72 T HA 0.672 5.017 4.350 -0.009 0.000 0.312 72 T C -0.921 173.910 174.700 0.219 0.000 1.115 72 T CA -0.152 62.041 62.100 0.155 0.000 1.027 72 T CB 1.021 70.081 68.868 0.320 0.000 1.116 72 T HN 0.879 nan 8.240 nan 0.000 0.464 73 S N 3.492 119.380 115.700 0.314 0.000 2.532 73 S HA 0.953 5.417 4.470 -0.009 0.000 0.301 73 S C -1.219 173.730 174.600 0.581 0.000 1.083 73 S CA -0.714 57.640 58.200 0.255 0.000 1.025 73 S CB 0.933 64.210 63.200 0.128 0.000 1.056 73 S HN 0.712 nan 8.310 nan 0.000 0.494 74 F N -0.839 119.304 119.950 0.322 0.000 2.693 74 F HA 0.731 5.255 4.527 -0.006 0.000 0.309 74 F C -0.938 174.999 175.800 0.229 0.000 1.129 74 F CA -1.308 56.908 58.000 0.361 0.000 0.948 74 F CB 1.387 40.641 39.000 0.423 0.000 1.315 74 F HN 0.514 nan 8.300 nan 0.000 0.447 75 R N 2.208 122.956 120.500 0.414 0.000 2.480 75 R HA 0.728 5.062 4.340 -0.009 0.000 0.306 75 R C -2.078 174.424 176.300 0.337 0.000 0.958 75 R CA -0.676 55.609 56.100 0.309 0.000 0.861 75 R CB 1.584 32.107 30.300 0.373 0.000 1.171 75 R HN 0.820 nan 8.270 nan 0.000 0.445 76 F N 0.092 120.086 119.950 0.073 0.000 2.601 76 F HA 0.598 5.120 4.527 -0.009 0.000 0.309 76 F C -1.566 174.243 175.800 0.014 0.000 1.089 76 F CA -0.696 57.175 58.000 -0.216 0.000 0.940 76 F CB 2.185 41.060 39.000 -0.208 0.000 1.273 76 F HN 0.211 nan 8.300 nan 0.000 0.450 77 T N 4.402 119.002 114.554 0.077 0.000 2.841 77 T HA 0.628 4.972 4.350 -0.009 0.000 0.283 77 T C -0.661 174.250 174.700 0.353 0.000 1.000 77 T CA -0.446 61.829 62.100 0.291 0.000 0.977 77 T CB 1.542 70.711 68.868 0.502 0.000 0.979 77 T HN 0.600 nan 8.240 nan 0.000 0.446 78 I N 3.439 124.234 120.570 0.376 0.000 2.390 78 I HA 0.318 4.482 4.170 -0.009 0.000 0.283 78 I C -1.166 175.087 176.117 0.227 0.000 1.016 78 I CA -0.913 60.554 61.300 0.277 0.000 1.151 78 I CB 0.881 39.108 38.000 0.379 0.000 1.293 78 I HN 0.610 nan 8.210 nan 0.000 0.458 79 Y N 7.296 127.628 120.300 0.054 0.000 2.331 79 Y HA 0.744 5.288 4.550 -0.010 0.000 0.338 79 Y C -0.476 175.423 175.900 -0.003 0.000 0.992 79 Y CA -0.947 57.175 58.100 0.036 0.000 1.121 79 Y CB 1.388 39.874 38.460 0.045 0.000 1.184 79 Y HN 0.544 nan 8.280 nan 0.000 0.469 80 A N 8.098 130.435 122.820 -0.805 0.000 2.318 80 A HA 0.555 4.869 4.320 -0.009 0.000 0.317 80 A C -2.335 174.661 177.584 -0.980 0.000 1.159 80 A CA -1.913 49.696 52.037 -0.714 0.000 0.799 80 A CB 1.115 19.915 19.000 -0.333 0.000 1.194 80 A HN 0.671 nan 8.150 nan 0.000 0.479 81 P HA -0.079 nan 4.420 nan 0.000 0.218 81 P C 0.098 177.274 177.300 -0.207 0.000 1.149 81 P CA 1.354 64.248 63.100 -0.344 0.000 0.817 81 P CB 0.251 31.870 31.700 -0.134 0.000 0.785 82 N N -0.689 117.877 118.700 -0.224 0.000 2.577 82 N HA 0.154 4.888 4.740 -0.009 0.000 0.275 82 N C 0.087 175.488 175.510 -0.182 0.000 1.091 82 N CA -0.380 52.569 53.050 -0.168 0.000 0.843 82 N CB 0.177 38.574 38.487 -0.150 0.000 1.295 82 N HN -0.192 nan 8.380 nan 0.000 0.530 83 I N 1.966 122.444 120.570 -0.155 0.000 3.334 83 I HA -0.060 4.104 4.170 -0.009 0.000 0.282 83 I C 1.529 177.576 176.117 -0.117 0.000 1.313 83 I CA 0.475 61.690 61.300 -0.140 0.000 1.396 83 I CB 0.137 38.062 38.000 -0.125 0.000 1.054 83 I HN 0.612 nan 8.210 nan 0.000 0.495 84 A N -0.068 122.678 122.820 -0.124 0.000 2.021 84 A HA -0.036 4.279 4.320 -0.009 0.000 0.216 84 A C 1.247 178.733 177.584 -0.163 0.000 1.163 84 A CA 1.266 53.236 52.037 -0.112 0.000 0.676 84 A CB -0.351 18.592 19.000 -0.096 0.000 0.818 84 A HN 0.432 nan 8.150 nan 0.000 0.453 85 T N 0.067 114.450 114.554 -0.285 0.000 3.060 85 T HA 0.634 4.978 4.350 -0.009 0.000 0.367 85 T C -0.419 174.058 174.700 -0.371 0.000 1.229 85 T CA -0.501 61.236 62.100 -0.604 0.000 1.104 85 T CB -0.117 68.130 68.868 -1.034 0.000 1.083 85 T HN 0.536 nan 8.240 nan 0.000 0.524 86 I N -0.354 120.202 120.570 -0.023 0.000 2.785 86 I HA 1.018 5.182 4.170 -0.009 0.000 0.302 86 I C -0.690 175.617 176.117 0.316 0.000 1.069 86 I CA -1.577 59.784 61.300 0.102 0.000 1.045 86 I CB 2.040 40.060 38.000 0.035 0.000 1.236 86 I HN 0.806 nan 8.210 nan 0.000 0.429 87 A N 3.123 126.082 122.820 0.232 0.000 2.522 87 A HA 0.353 4.668 4.320 -0.009 0.000 0.294 87 A C -0.985 176.724 177.584 0.208 0.000 1.001 87 A CA -0.508 51.655 52.037 0.210 0.000 0.642 87 A CB 1.187 20.181 19.000 -0.010 0.000 1.326 87 A HN 0.818 nan 8.150 nan 0.000 0.435 88 D N -0.395 120.129 120.400 0.206 0.000 2.455 88 D HA 0.422 5.056 4.640 -0.009 0.000 0.228 88 D C 0.891 177.318 176.300 0.211 0.000 1.070 88 D CA 1.790 55.881 54.000 0.152 0.000 0.881 88 D CB 1.362 42.186 40.800 0.040 0.000 1.087 88 D HN 1.512 nan 8.370 nan 0.000 0.498 89 G N 0.620 109.551 108.800 0.219 0.000 2.325 89 G HA2 0.225 4.179 3.960 -0.009 0.000 0.285 89 G HA3 0.225 4.179 3.960 -0.009 0.000 0.285 89 G C -1.719 173.135 174.900 -0.076 0.000 1.303 89 G CA -0.411 44.849 45.100 0.267 0.000 0.970 89 G HN 0.192 nan 8.290 nan 0.000 0.490 90 L N -2.905 118.337 121.223 0.031 0.000 2.303 90 L HA 1.094 5.429 4.340 -0.009 0.000 0.256 90 L C -0.059 176.880 176.870 0.116 0.000 1.034 90 L CA -0.688 54.099 54.840 -0.088 0.000 0.832 90 L CB 1.958 43.877 42.059 -0.235 0.000 1.403 90 L HN 2.213 nan 8.230 nan 0.000 0.419 91 A N 0.808 123.706 122.820 0.129 0.000 2.574 91 A HA 0.710 5.025 4.320 -0.009 0.000 0.297 91 A C -1.679 176.111 177.584 0.342 0.000 1.062 91 A CA -0.375 51.834 52.037 0.286 0.000 0.686 91 A CB 1.304 20.404 19.000 0.166 0.000 1.285 91 A HN 0.774 nan 8.150 nan 0.000 0.403 92 F N 2.879 123.005 119.950 0.294 0.000 2.404 92 F HA 0.754 5.277 4.527 -0.007 0.000 0.345 92 F C -0.760 175.132 175.800 0.153 0.000 1.110 92 F CA -0.925 57.108 58.000 0.055 0.000 1.130 92 F CB 0.696 39.764 39.000 0.114 0.000 1.129 92 F HN 0.600 nan 8.300 nan 0.000 0.500 93 F N 4.844 124.105 119.950 -1.149 0.000 2.613 93 F HA 0.789 5.310 4.527 -0.009 0.000 0.310 93 F C -2.434 172.888 175.800 -0.798 0.000 1.085 93 F CA -1.729 55.835 58.000 -0.726 0.000 0.945 93 F CB 0.991 39.750 39.000 -0.401 0.000 1.298 93 F HN 0.287 nan 8.300 nan 0.000 0.455 94 L N 3.016 124.007 121.223 -0.386 0.000 2.329 94 L HA 0.986 5.321 4.340 -0.009 0.000 0.279 94 L C -0.077 176.793 176.870 -0.000 0.000 1.014 94 L CA -0.547 54.117 54.840 -0.294 0.000 0.814 94 L CB 1.494 43.431 42.059 -0.204 0.000 1.257 94 L HN 1.120 nan 8.230 nan 0.000 0.424 95 A N 3.067 125.895 122.820 0.013 0.000 2.581 95 A HA 0.904 5.218 4.320 -0.009 0.000 0.290 95 A C -2.974 174.642 177.584 0.053 0.000 1.119 95 A CA -1.424 50.665 52.037 0.088 0.000 0.670 95 A CB 1.157 20.266 19.000 0.182 0.000 1.280 95 A HN 0.413 nan 8.150 nan 0.000 0.425 96 P HA 0.210 nan 4.420 nan 0.000 0.269 96 P C 1.104 178.428 177.300 0.040 0.000 1.217 96 P CA -0.154 62.980 63.100 0.057 0.000 0.783 96 P CB 0.500 32.231 31.700 0.050 0.000 0.898 97 V N 1.790 121.729 119.914 0.043 0.000 2.380 97 V HA -0.278 3.836 4.120 -0.009 0.000 0.251 97 V C 1.863 177.954 176.094 -0.005 0.000 1.063 97 V CA 2.722 65.032 62.300 0.017 0.000 1.055 97 V CB -1.480 30.347 31.823 0.007 0.000 0.657 97 V HN 0.702 nan 8.190 nan 0.000 0.455 98 A N 0.306 123.123 122.820 -0.005 0.000 2.411 98 A HA 0.294 4.608 4.320 -0.009 0.000 0.251 98 A C 1.132 178.709 177.584 -0.011 0.000 1.317 98 A CA 0.437 52.464 52.037 -0.016 0.000 0.904 98 A CB -0.484 18.502 19.000 -0.023 0.000 0.993 98 A HN 0.585 nan 8.150 nan 0.000 0.504 99 S N -0.105 115.597 115.700 0.004 0.000 2.562 99 S HA 0.634 5.098 4.470 -0.009 0.000 0.281 99 S C 0.166 174.756 174.600 -0.016 0.000 1.333 99 S CA 0.074 58.274 58.200 -0.000 0.000 1.052 99 S CB 1.235 64.453 63.200 0.030 0.000 0.884 99 S HN 1.103 nan 8.310 nan 0.000 0.506 100 A N 2.770 125.562 122.820 -0.047 0.000 2.386 100 A HA 0.847 5.162 4.320 -0.009 0.000 0.308 100 A C -2.951 174.571 177.584 -0.103 0.000 1.128 100 A CA -2.414 49.588 52.037 -0.059 0.000 0.789 100 A CB 0.279 19.249 19.000 -0.050 0.000 1.325 100 A HN 0.665 nan 8.150 nan 0.000 0.437 101 P HA 0.165 nan 4.420 nan 0.000 0.264 101 P C -0.691 176.526 177.300 -0.137 0.000 1.193 101 P CA 0.406 63.420 63.100 -0.143 0.000 0.763 101 P CB 0.507 32.144 31.700 -0.105 0.000 0.810 102 D N 0.386 120.678 120.400 -0.181 0.000 2.475 102 D HA 0.183 4.817 4.640 -0.009 0.000 0.286 102 D C 0.256 176.480 176.300 -0.126 0.000 1.205 102 D CA -0.242 53.667 54.000 -0.151 0.000 1.092 102 D CB -0.075 40.616 40.800 -0.181 0.000 1.147 102 D HN 0.199 nan 8.370 nan 0.000 0.575 103 S N -0.783 114.821 115.700 -0.160 0.000 2.558 103 S HA 0.426 4.891 4.470 -0.009 0.000 0.288 103 S C 0.641 175.284 174.600 0.072 0.000 1.318 103 S CA -0.274 57.839 58.200 -0.145 0.000 1.056 103 S CB 0.816 63.649 63.200 -0.612 0.000 0.853 103 S HN 0.480 nan 8.310 nan 0.000 0.505 104 G N 0.990 109.864 108.800 0.123 0.000 2.714 104 G HA2 0.613 4.568 3.960 -0.009 0.000 0.197 104 G HA3 0.613 4.568 3.960 -0.009 0.000 0.197 104 G C 0.848 175.875 174.900 0.212 0.000 1.449 104 G CA -0.166 45.005 45.100 0.119 0.000 1.065 104 G HN 1.192 nan 8.290 nan 0.000 0.575 105 G N -0.450 108.408 108.800 0.096 0.000 2.632 105 G HA2 -0.045 3.909 3.960 -0.009 0.000 0.322 105 G HA3 -0.045 3.909 3.960 -0.009 0.000 0.322 105 G C 1.616 176.543 174.900 0.045 0.000 1.326 105 G CA 1.297 46.420 45.100 0.038 0.000 0.986 105 G HN 1.793 nan 8.290 nan 0.000 0.541 106 G N -0.971 107.810 108.800 -0.031 0.000 2.532 106 G HA2 -0.018 3.937 3.960 -0.009 0.000 0.222 106 G HA3 -0.018 3.937 3.960 -0.009 0.000 0.222 106 G C 1.477 176.413 174.900 0.061 0.000 1.102 106 G CA 1.645 46.751 45.100 0.009 0.000 0.742 106 G HN 0.511 nan 8.290 nan 0.000 0.577 107 F N -0.239 119.844 119.950 0.221 0.000 2.780 107 F HA 0.340 4.861 4.527 -0.009 0.000 0.299 107 F C 1.496 177.327 175.800 0.051 0.000 1.146 107 F CA -0.132 57.937 58.000 0.116 0.000 1.428 107 F CB 0.045 39.091 39.000 0.076 0.000 1.115 107 F HN -0.084 nan 8.300 nan 0.000 0.583 108 L N 0.068 121.378 121.223 0.144 0.000 4.179 108 L HA -0.318 4.016 4.340 -0.009 0.000 0.418 108 L C 1.390 178.199 176.870 -0.101 0.000 1.168 108 L CA 0.540 55.388 54.840 0.014 0.000 0.972 108 L CB -2.393 39.686 42.059 0.034 0.000 2.005 108 L HN 0.503 nan 8.230 nan 0.000 0.935 109 G N -0.727 108.030 108.800 -0.072 0.000 2.168 109 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.257 109 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.257 109 G C 0.565 175.246 174.900 -0.365 0.000 0.997 109 G CA 0.608 45.597 45.100 -0.185 0.000 0.708 109 G HN 0.461 nan 8.290 nan 0.000 0.520 110 L N -2.564 118.400 121.223 -0.432 0.000 2.902 110 L HA 0.506 4.840 4.340 -0.009 0.000 0.254 110 L C 0.359 176.412 176.870 -1.361 0.000 1.115 110 L CA 0.014 54.293 54.840 -0.935 0.000 0.947 110 L CB 0.419 41.812 42.059 -1.110 0.000 1.369 110 L HN 0.147 nan 8.230 nan 0.000 0.538 111 F N -1.566 118.153 119.950 -0.386 0.000 2.629 111 F HA 0.360 4.881 4.527 -0.010 0.000 0.316 111 F C 0.552 176.197 175.800 -0.259 0.000 1.081 111 F CA -0.874 56.758 58.000 -0.613 0.000 0.954 111 F CB 1.058 39.682 39.000 -0.627 0.000 1.337 111 F HN -0.313 nan 8.300 nan 0.000 0.474 112 D N -0.450 120.010 120.400 0.100 0.000 2.392 112 D HA 0.132 4.766 4.640 -0.009 0.000 0.206 112 D C 0.351 176.464 176.300 -0.312 0.000 1.046 112 D CA 0.832 54.747 54.000 -0.142 0.000 0.865 112 D CB 0.800 41.653 40.800 0.089 0.000 0.969 112 D HN 0.477 nan 8.370 nan 0.000 0.509 113 S N -1.534 114.228 115.700 0.104 0.000 2.694 113 S HA 0.545 5.009 4.470 -0.009 0.000 0.273 113 S C 0.534 175.311 174.600 0.296 0.000 1.180 113 S CA 0.005 58.394 58.200 0.314 0.000 0.864 113 S CB 0.941 64.248 63.200 0.179 0.000 1.198 113 S HN -0.143 nan 8.310 nan 0.000 0.499 114 A N 0.561 123.535 122.820 0.257 0.000 2.016 114 A HA 0.414 4.729 4.320 -0.009 0.000 0.217 114 A C 1.310 178.906 177.584 0.021 0.000 1.162 114 A CA 1.125 53.219 52.037 0.094 0.000 0.662 114 A CB -1.283 17.875 19.000 0.263 0.000 0.812 114 A HN 1.767 nan 8.150 nan 0.000 0.450 115 V N -1.009 118.961 119.914 0.092 0.000 2.715 115 V HA 0.594 4.709 4.120 -0.009 0.000 0.299 115 V C 0.580 176.736 176.094 0.103 0.000 1.054 115 V CA -0.494 61.855 62.300 0.082 0.000 1.077 115 V CB 0.512 32.384 31.823 0.081 0.000 0.972 115 V HN 0.431 nan 8.190 nan 0.000 0.484 116 G N 2.801 111.641 108.800 0.066 0.000 2.406 116 G HA2 0.410 4.364 3.960 -0.009 0.000 0.251 116 G HA3 0.410 4.364 3.960 -0.009 0.000 0.251 116 G C -0.553 174.418 174.900 0.118 0.000 1.271 116 G CA -0.031 45.123 45.100 0.090 0.000 0.859 116 G HN 0.988 nan 8.290 nan 0.000 0.540 117 D N 1.113 121.628 120.400 0.192 0.000 2.616 117 D HA 0.153 4.788 4.640 -0.009 0.000 0.238 117 D C 1.608 177.958 176.300 0.084 0.000 1.354 117 D CA -0.210 53.813 54.000 0.040 0.000 0.970 117 D CB 1.281 41.921 40.800 -0.266 0.000 1.369 117 D HN 0.376 nan 8.370 nan 0.000 0.585 118 T N -0.514 114.067 114.554 0.045 0.000 2.849 118 T HA -0.208 4.136 4.350 -0.009 0.000 0.270 118 T C 1.723 176.453 174.700 0.050 0.000 1.066 118 T CA 2.002 64.140 62.100 0.064 0.000 1.130 118 T CB -0.390 68.502 68.868 0.040 0.000 0.864 118 T HN 0.426 nan 8.240 nan 0.000 0.481 119 T N -1.097 113.436 114.554 -0.035 0.000 2.951 119 T HA -0.077 4.268 4.350 -0.009 0.000 0.268 119 T C 1.630 176.314 174.700 -0.027 0.000 1.073 119 T CA 0.567 62.630 62.100 -0.061 0.000 1.134 119 T CB -0.884 67.905 68.868 -0.131 0.000 0.884 119 T HN 0.409 nan 8.240 nan 0.000 0.479 120 Y N 2.072 122.395 120.300 0.039 0.000 2.241 120 Y HA -0.083 4.461 4.550 -0.009 0.000 0.286 120 Y C 1.760 177.666 175.900 0.009 0.000 1.166 120 Y CA 0.823 58.931 58.100 0.013 0.000 1.203 120 Y CB -1.083 37.418 38.460 0.068 0.000 0.977 120 Y HN 0.366 nan 8.280 nan 0.000 0.529 121 Q N 0.234 120.156 119.800 0.205 0.000 2.423 121 Q HA -0.208 4.126 4.340 -0.009 0.000 0.332 121 Q C -0.716 175.362 176.000 0.131 0.000 1.355 121 Q CA 0.913 56.806 55.803 0.151 0.000 0.947 121 Q CB -1.979 26.832 28.738 0.122 0.000 1.189 121 Q HN 0.282 nan 8.270 nan 0.000 0.418 122 T N 0.111 114.756 114.554 0.152 0.000 2.840 122 T HA 0.515 4.860 4.350 -0.009 0.000 0.287 122 T C -0.291 174.499 174.700 0.149 0.000 0.991 122 T CA -0.508 61.640 62.100 0.080 0.000 0.964 122 T CB 1.866 70.642 68.868 -0.154 0.000 0.954 122 T HN 0.049 nan 8.240 nan 0.000 0.438 123 V N 2.877 122.862 119.914 0.119 0.000 2.417 123 V HA 0.877 4.992 4.120 -0.009 0.000 0.291 123 V C -0.074 176.113 176.094 0.156 0.000 1.024 123 V CA -0.604 61.779 62.300 0.138 0.000 0.861 123 V CB 1.343 33.216 31.823 0.083 0.000 0.985 123 V HN 1.079 nan 8.190 nan 0.000 0.436 124 A N 4.387 127.336 122.820 0.215 0.000 2.449 124 A HA 0.845 5.160 4.320 -0.009 0.000 0.302 124 A C -1.170 176.581 177.584 0.278 0.000 1.048 124 A CA -0.547 51.633 52.037 0.238 0.000 0.708 124 A CB 2.039 21.174 19.000 0.225 0.000 1.274 124 A HN 0.578 nan 8.150 nan 0.000 0.410 125 V N 2.905 123.026 119.914 0.345 0.000 2.350 125 V HA 0.375 4.490 4.120 -0.009 0.000 0.276 125 V C 0.066 176.222 176.094 0.102 0.000 1.028 125 V CA -0.245 62.246 62.300 0.319 0.000 0.860 125 V CB 0.950 33.038 31.823 0.442 0.000 0.990 125 V HN 1.001 nan 8.190 nan 0.000 0.453 126 E N 4.351 124.495 120.200 -0.093 0.000 2.202 126 E HA 0.651 4.996 4.350 -0.009 0.000 0.272 126 E C -1.555 174.709 176.600 -0.560 0.000 0.951 126 E CA -0.729 55.587 56.400 -0.139 0.000 0.813 126 E CB 1.664 31.372 29.700 0.014 0.000 1.151 126 E HN 0.411 nan 8.360 nan 0.000 0.398 127 F N 1.559 121.479 119.950 -0.050 0.000 2.443 127 F HA 0.237 4.757 4.527 -0.011 0.000 0.369 127 F C -0.421 175.456 175.800 0.128 0.000 1.090 127 F CA -0.953 56.921 58.000 -0.210 0.000 1.129 127 F CB 1.225 39.915 39.000 -0.516 0.000 1.367 127 F HN 0.437 nan 8.300 nan 0.000 0.465 128 D N 1.864 122.394 120.400 0.216 0.000 2.392 128 D HA 0.172 4.806 4.640 -0.009 0.000 0.228 128 D C 0.766 177.164 176.300 0.164 0.000 1.074 128 D CA -0.188 53.850 54.000 0.064 0.000 0.838 128 D CB 1.457 42.054 40.800 -0.339 0.000 1.067 128 D HN 0.516 nan 8.370 nan 0.000 0.511 129 T N 1.063 115.782 114.554 0.275 0.000 3.186 129 T HA 0.187 4.531 4.350 -0.009 0.000 0.257 129 T C 0.017 174.862 174.700 0.241 0.000 1.029 129 T CA -0.421 61.808 62.100 0.216 0.000 0.916 129 T CB -0.454 68.561 68.868 0.245 0.000 1.041 129 T HN 0.355 nan 8.240 nan 0.000 0.562 130 Y N 0.595 120.953 120.300 0.096 0.000 2.399 130 Y HA 0.418 4.963 4.550 -0.010 0.000 0.327 130 Y C -1.123 174.808 175.900 0.053 0.000 1.111 130 Y CA -1.173 56.972 58.100 0.075 0.000 1.047 130 Y CB 1.587 40.085 38.460 0.063 0.000 1.259 130 Y HN 0.139 nan 8.280 nan 0.000 0.434 131 E N 4.684 124.472 120.200 -0.687 0.000 2.129 131 E HA 0.169 4.513 4.350 -0.009 0.000 0.283 131 E C -1.143 175.159 176.600 -0.497 0.000 1.080 131 E CA -0.304 55.843 56.400 -0.421 0.000 0.867 131 E CB 0.275 29.772 29.700 -0.339 0.000 1.056 131 E HN 0.709 nan 8.360 nan 0.000 0.404 132 N N 2.888 121.449 118.700 -0.232 0.000 2.500 132 N HA 0.012 4.747 4.740 -0.009 0.000 0.236 132 N C 0.870 176.204 175.510 -0.293 0.000 1.022 132 N CA -0.103 52.746 53.050 -0.335 0.000 0.935 132 N CB 1.383 39.446 38.487 -0.706 0.000 1.147 132 N HN 0.481 nan 8.380 nan 0.000 0.512 133 T N -1.899 112.506 114.554 -0.248 0.000 2.867 133 T HA -0.169 4.175 4.350 -0.009 0.000 0.268 133 T C 1.868 176.488 174.700 -0.132 0.000 1.057 133 T CA 0.871 62.870 62.100 -0.168 0.000 1.136 133 T CB -0.357 68.427 68.868 -0.140 0.000 0.874 133 T HN 0.284 nan 8.240 nan 0.000 0.466 134 V N 0.157 119.951 119.914 -0.200 0.000 2.527 134 V HA -0.105 4.009 4.120 -0.009 0.000 0.255 134 V C 1.257 177.404 176.094 0.089 0.000 1.081 134 V CA 1.593 63.808 62.300 -0.142 0.000 1.092 134 V CB -1.001 30.650 31.823 -0.287 0.000 0.673 134 V HN 0.563 nan 8.190 nan 0.000 0.470 135 F N 0.387 120.289 119.950 -0.081 0.000 2.668 135 F HA 0.428 4.949 4.527 -0.010 0.000 0.301 135 F C 1.428 177.170 175.800 -0.097 0.000 1.106 135 F CA -0.084 57.861 58.000 -0.091 0.000 1.289 135 F CB -1.126 37.804 39.000 -0.117 0.000 1.006 135 F HN 0.155 nan 8.300 nan 0.000 0.535 136 T N 0.335 114.923 114.554 0.057 0.000 4.210 136 T HA -0.225 4.119 4.350 -0.009 0.000 0.329 136 T C -0.038 174.606 174.700 -0.092 0.000 0.793 136 T CA 0.718 62.800 62.100 -0.029 0.000 1.935 136 T CB -1.363 67.490 68.868 -0.024 0.000 1.918 136 T HN 0.149 nan 8.240 nan 0.000 0.875 137 D N 2.438 122.783 120.400 -0.091 0.000 2.458 137 D HA 0.207 4.842 4.640 -0.009 0.000 0.243 137 D C -1.515 174.575 176.300 -0.350 0.000 1.146 137 D CA -1.215 52.657 54.000 -0.212 0.000 0.877 137 D CB 0.699 41.450 40.800 -0.082 0.000 1.176 137 D HN 0.231 nan 8.370 nan 0.000 0.461 138 P HA 0.058 nan 4.420 nan 0.000 0.270 138 P C -2.175 174.682 177.300 -0.738 0.000 1.223 138 P CA -1.094 61.563 63.100 -0.739 0.000 0.785 138 P CB 0.013 31.043 31.700 -1.116 0.000 0.923 139 P HA 0.032 nan 4.420 nan 0.000 0.252 139 P C -0.654 176.518 177.300 -0.214 0.000 1.265 139 P CA 0.869 63.760 63.100 -0.350 0.000 0.775 139 P CB -0.689 30.927 31.700 -0.139 0.000 1.128 140 Y N -3.379 116.923 120.300 0.004 0.000 2.588 140 Y HA 0.547 5.092 4.550 -0.008 0.000 0.343 140 Y C 0.397 176.395 175.900 0.164 0.000 1.065 140 Y CA -2.002 56.120 58.100 0.035 0.000 1.038 140 Y CB -0.234 38.238 38.460 0.020 0.000 1.297 140 Y HN -0.301 nan 8.280 nan 0.000 0.467 141 T N 0.387 115.088 114.554 0.246 0.000 2.946 141 T HA 0.372 4.716 4.350 -0.009 0.000 0.311 141 T C -0.501 174.437 174.700 0.397 0.000 1.063 141 T CA 0.208 62.409 62.100 0.169 0.000 1.139 141 T CB -0.061 68.693 68.868 -0.189 0.000 0.994 141 T HN 1.092 nan 8.240 nan 0.000 0.547 142 H N 0.125 119.468 119.070 0.454 0.000 3.014 142 H HA 0.494 5.044 4.556 -0.010 0.000 0.337 142 H C -1.482 174.064 175.328 0.363 0.000 1.320 142 H CA -1.364 54.940 56.048 0.426 0.000 1.128 142 H CB 0.784 30.713 29.762 0.278 0.000 1.862 142 H HN 0.608 nan 8.280 nan 0.000 0.536 143 I N 0.947 121.654 120.570 0.228 0.000 2.385 143 I HA 0.552 4.716 4.170 -0.009 0.000 0.294 143 I C 0.601 176.707 176.117 -0.018 0.000 0.988 143 I CA -0.255 60.981 61.300 -0.106 0.000 1.265 143 I CB 1.779 39.678 38.000 -0.169 0.000 1.388 143 I HN 0.777 nan 8.210 nan 0.000 0.480 144 G N 4.873 113.632 108.800 -0.070 0.000 2.660 144 G HA2 0.669 4.624 3.960 -0.009 0.000 0.294 144 G HA3 0.669 4.624 3.960 -0.009 0.000 0.294 144 G C -1.477 173.498 174.900 0.126 0.000 1.369 144 G CA -0.366 44.734 45.100 -0.001 0.000 0.912 144 G HN 0.194 nan 8.290 nan 0.000 0.479 145 F N 1.084 121.061 119.950 0.044 0.000 2.404 145 F HA 0.416 4.936 4.527 -0.012 0.000 0.354 145 F C -0.419 175.408 175.800 0.044 0.000 1.122 145 F CA -1.746 56.293 58.000 0.065 0.000 1.080 145 F CB 1.964 41.014 39.000 0.082 0.000 1.131 145 F HN 0.125 nan 8.300 nan 0.000 0.471 146 D N 3.287 123.829 120.400 0.237 0.000 2.414 146 D HA 0.360 4.995 4.640 -0.009 0.000 0.232 146 D C -0.600 175.786 176.300 0.144 0.000 1.070 146 D CA -0.066 53.992 54.000 0.097 0.000 0.839 146 D CB 2.260 43.098 40.800 0.062 0.000 1.079 146 D HN 0.092 nan 8.370 nan 0.000 0.521 147 V N 4.086 124.050 119.914 0.082 0.000 2.284 147 V HA 0.167 4.281 4.120 -0.009 0.000 0.274 147 V C 0.405 176.572 176.094 0.122 0.000 1.023 147 V CA -0.765 61.608 62.300 0.121 0.000 0.808 147 V CB 0.597 32.479 31.823 0.099 0.000 1.035 147 V HN 0.521 nan 8.190 nan 0.000 0.445 148 N N 1.845 120.698 118.700 0.254 0.000 2.732 148 N HA -0.186 4.548 4.740 -0.009 0.000 0.250 148 N C 0.121 175.755 175.510 0.206 0.000 1.097 148 N CA 1.680 54.947 53.050 0.361 0.000 0.812 148 N CB -0.640 38.010 38.487 0.272 0.000 1.148 148 N HN 0.838 nan 8.380 nan 0.000 0.572 149 S N -0.989 114.527 115.700 -0.307 0.000 2.535 149 S HA 0.501 4.965 4.470 -0.009 0.000 0.272 149 S C 0.398 174.208 174.600 -1.317 0.000 1.149 149 S CA -0.744 57.059 58.200 -0.662 0.000 0.888 149 S CB 1.096 64.142 63.200 -0.257 0.000 1.110 149 S HN 0.000 nan 8.310 nan 0.000 0.463 150 I N 3.774 123.478 120.570 -1.442 0.000 2.830 150 I HA 0.237 4.402 4.170 -0.009 0.000 0.263 150 I C 1.145 176.923 176.117 -0.565 0.000 1.230 150 I CA 0.877 61.536 61.300 -1.068 0.000 1.480 150 I CB -0.046 37.346 38.000 -1.013 0.000 1.095 150 I HN 0.618 nan 8.210 nan 0.000 0.455 151 S N 0.954 116.390 115.700 -0.440 0.000 2.700 151 S HA 0.164 4.628 4.470 -0.009 0.000 0.321 151 S C 0.518 175.030 174.600 -0.146 0.000 1.161 151 S CA -0.323 57.758 58.200 -0.198 0.000 1.078 151 S CB -0.591 62.534 63.200 -0.125 0.000 1.302 151 S HN 0.363 nan 8.310 nan 0.000 0.540 152 S N 5.229 120.875 115.700 -0.091 0.000 2.573 152 S HA 0.052 4.516 4.470 -0.009 0.000 0.297 152 S C 1.722 176.316 174.600 -0.009 0.000 1.280 152 S CA -0.275 57.908 58.200 -0.029 0.000 1.061 152 S CB 0.225 63.435 63.200 0.018 0.000 0.812 152 S HN 0.702 nan 8.310 nan 0.000 0.500 153 I N 0.982 121.575 120.570 0.038 0.000 2.546 153 I HA 0.029 4.193 4.170 -0.009 0.000 0.255 153 I C 1.092 177.240 176.117 0.051 0.000 1.163 153 I CA 1.068 62.400 61.300 0.054 0.000 1.457 153 I CB -0.226 37.825 38.000 0.086 0.000 1.092 153 I HN 0.504 nan 8.210 nan 0.000 0.434 154 K N 0.760 121.185 120.400 0.041 0.000 2.551 154 K HA 0.394 4.708 4.320 -0.009 0.000 0.269 154 K C -0.920 175.621 176.600 -0.100 0.000 0.949 154 K CA -0.463 55.805 56.287 -0.032 0.000 0.849 154 K CB 2.404 34.881 32.500 -0.039 0.000 1.411 154 K HN 0.035 nan 8.250 nan 0.000 0.432 155 T N -1.566 112.940 114.554 -0.080 0.000 2.865 155 T HA 0.712 5.056 4.350 -0.009 0.000 0.294 155 T C -1.324 173.380 174.700 0.008 0.000 1.119 155 T CA -0.781 61.294 62.100 -0.041 0.000 1.007 155 T CB 1.657 70.524 68.868 -0.003 0.000 1.225 155 T HN 0.368 nan 8.240 nan 0.000 0.515 156 V N -0.279 119.691 119.914 0.093 0.000 3.147 156 V HA 0.636 4.751 4.120 -0.009 0.000 0.306 156 V C -0.933 175.325 176.094 0.274 0.000 1.209 156 V CA -1.224 61.167 62.300 0.152 0.000 1.023 156 V CB 2.216 34.092 31.823 0.089 0.000 1.059 156 V HN 1.176 nan 8.190 nan 0.000 0.435 157 K N 2.673 123.171 120.400 0.164 0.000 2.448 157 K HA 0.186 4.501 4.320 -0.009 0.000 0.278 157 K C -1.455 175.223 176.600 0.130 0.000 1.009 157 K CA -0.006 56.331 56.287 0.084 0.000 0.995 157 K CB 0.459 32.740 32.500 -0.364 0.000 0.917 157 K HN 0.633 nan 8.250 nan 0.000 0.481 158 W N 3.501 124.688 121.300 -0.188 0.000 2.647 158 W HA 0.308 4.962 4.660 -0.010 0.000 0.328 158 W C -1.505 174.719 176.519 -0.491 0.000 1.018 158 W CA -0.621 56.318 57.345 -0.677 0.000 1.245 158 W CB 1.129 30.418 29.460 -0.286 0.000 1.356 158 W HN 0.328 nan 8.180 nan 0.000 0.443 159 S N 6.817 121.966 115.700 -0.919 0.000 2.409 159 S HA 0.216 4.680 4.470 -0.009 0.000 0.308 159 S C -0.289 173.960 174.600 -0.584 0.000 1.080 159 S CA -0.603 57.294 58.200 -0.506 0.000 1.081 159 S CB 0.048 63.216 63.200 -0.054 0.000 1.009 159 S HN 0.561 nan 8.310 nan 0.000 0.502 160 L N 4.278 124.969 121.223 -0.887 0.000 2.559 160 L HA 0.314 4.648 4.340 -0.009 0.000 0.274 160 L C 0.210 176.873 176.870 -0.345 0.000 1.205 160 L CA 0.364 54.854 54.840 -0.584 0.000 0.907 160 L CB -0.034 41.651 42.059 -0.622 0.000 1.153 160 L HN 0.593 nan 8.230 nan 0.000 0.490 161 A N 4.740 127.267 122.820 -0.488 0.000 2.341 161 A HA 0.328 4.643 4.320 -0.009 0.000 0.326 161 A C 0.027 177.477 177.584 -0.224 0.000 1.402 161 A CA -0.672 51.042 52.037 -0.538 0.000 0.957 161 A CB -0.436 17.922 19.000 -1.070 0.000 1.151 161 A HN 0.817 nan 8.150 nan 0.000 0.533 162 N N 2.012 120.647 118.700 -0.108 0.000 2.374 162 N HA 0.225 4.959 4.740 -0.009 0.000 0.269 162 N C 1.365 176.944 175.510 0.115 0.000 1.310 162 N CA 1.904 54.958 53.050 0.007 0.000 0.877 162 N CB 0.206 38.683 38.487 -0.015 0.000 1.096 162 N HN 1.264 nan 8.380 nan 0.000 0.484 163 G N 2.001 110.937 108.800 0.226 0.000 2.162 163 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.260 163 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.260 163 G C -0.334 174.677 174.900 0.186 0.000 0.976 163 G CA 0.203 45.482 45.100 0.298 0.000 0.655 163 G HN 0.611 nan 8.290 nan 0.000 0.533 164 E N 0.160 120.459 120.200 0.164 0.000 2.204 164 E HA 0.652 4.997 4.350 -0.009 0.000 0.276 164 E C 0.490 177.262 176.600 0.287 0.000 0.974 164 E CA 0.013 56.516 56.400 0.172 0.000 0.815 164 E CB 1.591 31.346 29.700 0.092 0.000 1.119 164 E HN 0.727 nan 8.360 nan 0.000 0.393 165 A N 1.692 124.651 122.820 0.232 0.000 2.450 165 A HA 0.516 4.830 4.320 -0.009 0.000 0.255 165 A C -0.034 177.588 177.584 0.063 0.000 1.096 165 A CA -0.110 52.056 52.037 0.216 0.000 0.778 165 A CB 0.204 19.313 19.000 0.182 0.000 1.031 165 A HN 0.562 nan 8.150 nan 0.000 0.494 166 A N 3.191 125.831 122.820 -0.300 0.000 2.317 166 A HA 0.635 4.950 4.320 -0.009 0.000 0.327 166 A C -0.039 177.252 177.584 -0.487 0.000 1.178 166 A CA -0.654 50.958 52.037 -0.708 0.000 0.817 166 A CB 0.626 18.853 19.000 -1.288 0.000 1.189 166 A HN 0.769 nan 8.150 nan 0.000 0.489 167 K N 1.545 121.735 120.400 -0.349 0.000 2.265 167 K HA 0.558 4.872 4.320 -0.009 0.000 0.267 167 K C -1.202 175.232 176.600 -0.277 0.000 0.994 167 K CA -0.338 55.816 56.287 -0.221 0.000 0.860 167 K CB 1.867 34.304 32.500 -0.106 0.000 1.099 167 K HN 0.435 nan 8.250 nan 0.000 0.448 168 V N 4.542 124.218 119.914 -0.396 0.000 2.513 168 V HA 0.435 4.549 4.120 -0.009 0.000 0.299 168 V C -0.914 174.967 176.094 -0.355 0.000 1.035 168 V CA -0.983 61.042 62.300 -0.459 0.000 0.889 168 V CB 1.666 32.888 31.823 -1.002 0.000 0.988 168 V HN 0.545 nan 8.190 nan 0.000 0.440 169 L N 6.215 127.347 121.223 -0.151 0.000 2.385 169 L HA 0.725 5.059 4.340 -0.009 0.000 0.273 169 L C -0.964 175.913 176.870 0.012 0.000 0.990 169 L CA 0.128 54.929 54.840 -0.066 0.000 0.821 169 L CB 1.516 43.556 42.059 -0.032 0.000 1.279 169 L HN 0.568 nan 8.230 nan 0.000 0.412 170 I N 3.928 124.523 120.570 0.041 0.000 2.498 170 I HA 0.614 4.779 4.170 -0.009 0.000 0.290 170 I C -0.564 175.563 176.117 0.018 0.000 1.032 170 I CA -0.328 61.028 61.300 0.093 0.000 1.073 170 I CB 2.401 40.501 38.000 0.166 0.000 1.251 170 I HN 0.738 nan 8.210 nan 0.000 0.426 171 T N 1.815 116.336 114.554 -0.054 0.000 2.903 171 T HA 0.604 4.948 4.350 -0.009 0.000 0.299 171 T C -1.316 173.206 174.700 -0.297 0.000 1.093 171 T CA -0.888 61.094 62.100 -0.197 0.000 1.002 171 T CB 2.147 70.934 68.868 -0.134 0.000 1.127 171 T HN 0.438 nan 8.240 nan 0.000 0.488 172 Y N 1.894 121.790 120.300 -0.673 0.000 2.396 172 Y HA 0.582 5.128 4.550 -0.008 0.000 0.332 172 Y C -1.260 174.407 175.900 -0.388 0.000 1.034 172 Y CA -0.967 56.760 58.100 -0.623 0.000 1.057 172 Y CB 1.789 39.611 38.460 -1.065 0.000 1.220 172 Y HN 0.855 nan 8.280 nan 0.000 0.440 173 N N 3.839 122.052 118.700 -0.812 0.000 2.469 173 N HA 0.149 4.884 4.740 -0.009 0.000 0.253 173 N C 0.326 175.461 175.510 -0.625 0.000 0.970 173 N CA 0.256 52.986 53.050 -0.533 0.000 0.940 173 N CB 2.013 40.304 38.487 -0.327 0.000 1.128 173 N HN 0.798 nan 8.380 nan 0.000 0.503 174 S N 2.835 118.346 115.700 -0.315 0.000 2.374 174 S HA -0.174 4.291 4.470 -0.009 0.000 0.227 174 S C 1.698 176.225 174.600 -0.122 0.000 1.037 174 S CA 1.879 60.008 58.200 -0.118 0.000 1.024 174 S CB -0.068 63.134 63.200 0.004 0.000 0.861 174 S HN 0.747 nan 8.310 nan 0.000 0.456 175 A N 0.450 123.195 122.820 -0.125 0.000 1.898 175 A HA -0.016 4.299 4.320 -0.009 0.000 0.216 175 A C 2.244 179.764 177.584 -0.106 0.000 1.181 175 A CA 1.744 53.726 52.037 -0.091 0.000 0.620 175 A CB -0.655 18.299 19.000 -0.077 0.000 0.819 175 A HN 0.759 nan 8.150 nan 0.000 0.442 176 V N -4.769 115.051 119.914 -0.156 0.000 3.471 176 V HA 0.237 4.351 4.120 -0.009 0.000 0.258 176 V C 0.835 176.821 176.094 -0.178 0.000 1.192 176 V CA 0.955 63.168 62.300 -0.144 0.000 1.116 176 V CB -0.668 31.073 31.823 -0.136 0.000 0.792 176 V HN 0.530 nan 8.190 nan 0.000 0.459 177 K N -0.867 119.350 120.400 -0.306 0.000 3.341 177 K HA -0.195 4.119 4.320 -0.009 0.000 0.305 177 K C -0.109 176.295 176.600 -0.328 0.000 1.270 177 K CA 0.916 57.015 56.287 -0.314 0.000 0.897 177 K CB -1.639 30.826 32.500 -0.059 0.000 1.264 177 K HN 0.509 nan 8.250 nan 0.000 0.468 178 L N 1.663 122.644 121.223 -0.404 0.000 2.265 178 L HA 0.322 4.656 4.340 -0.009 0.000 0.288 178 L C -0.109 176.624 176.870 -0.228 0.000 1.058 178 L CA -0.107 54.609 54.840 -0.206 0.000 0.809 178 L CB 0.931 42.909 42.059 -0.136 0.000 1.179 178 L HN 0.125 nan 8.230 nan 0.000 0.429 179 L N 6.063 127.274 121.223 -0.021 0.000 2.289 179 L HA 0.586 4.920 4.340 -0.009 0.000 0.285 179 L C -1.077 175.813 176.870 0.034 0.000 1.049 179 L CA -0.574 54.240 54.840 -0.042 0.000 0.804 179 L CB 1.602 43.456 42.059 -0.342 0.000 1.195 179 L HN 0.383 nan 8.230 nan 0.000 0.428 180 V N 3.605 123.566 119.914 0.079 0.000 2.638 180 V HA 0.681 4.796 4.120 -0.009 0.000 0.306 180 V C -0.297 175.959 176.094 0.269 0.000 1.052 180 V CA -0.640 61.799 62.300 0.232 0.000 0.885 180 V CB 1.690 33.573 31.823 0.101 0.000 0.999 180 V HN 0.851 nan 8.190 nan 0.000 0.424 181 A N 3.327 126.390 122.820 0.405 0.000 2.343 181 A HA 0.923 5.237 4.320 -0.009 0.000 0.308 181 A C -0.209 177.510 177.584 0.226 0.000 1.092 181 A CA -0.378 51.860 52.037 0.335 0.000 0.751 181 A CB 1.699 20.997 19.000 0.497 0.000 1.203 181 A HN 1.157 nan 8.150 nan 0.000 0.452 182 S N 1.931 117.731 115.700 0.166 0.000 2.542 182 S HA 0.819 5.284 4.470 -0.009 0.000 0.293 182 S C -0.929 173.735 174.600 0.107 0.000 1.089 182 S CA -0.650 57.628 58.200 0.130 0.000 0.961 182 S CB 1.486 64.728 63.200 0.071 0.000 1.062 182 S HN 1.274 nan 8.310 nan 0.000 0.483 183 L N 2.742 124.049 121.223 0.140 0.000 2.410 183 L HA 0.829 5.163 4.340 -0.009 0.000 0.270 183 L C -1.743 175.160 176.870 0.055 0.000 0.983 183 L CA -0.637 54.238 54.840 0.058 0.000 0.822 183 L CB 1.779 43.902 42.059 0.107 0.000 1.285 183 L HN 0.714 nan 8.230 nan 0.000 0.409 184 V N 4.046 123.899 119.914 -0.102 0.000 2.680 184 V HA 0.426 4.540 4.120 -0.009 0.000 0.309 184 V C -1.271 174.704 176.094 -0.197 0.000 1.052 184 V CA -0.509 61.745 62.300 -0.077 0.000 0.908 184 V CB 2.019 33.812 31.823 -0.050 0.000 1.001 184 V HN 0.524 nan 8.190 nan 0.000 0.431 185 Y N 4.936 125.292 120.300 0.094 0.000 2.417 185 Y HA 0.360 4.905 4.550 -0.010 0.000 0.336 185 Y C -1.711 174.210 175.900 0.035 0.000 0.961 185 Y CA -2.176 55.967 58.100 0.073 0.000 1.215 185 Y CB 1.490 40.026 38.460 0.127 0.000 1.120 185 Y HN 0.478 nan 8.280 nan 0.000 0.499 186 P HA -0.200 nan 4.420 nan 0.000 0.216 186 P C 1.557 178.910 177.300 0.089 0.000 1.150 186 P CA 2.113 65.263 63.100 0.083 0.000 0.837 186 P CB 0.266 31.997 31.700 0.051 0.000 0.786 187 S N -1.676 114.091 115.700 0.112 0.000 2.382 187 S HA -0.097 4.367 4.470 -0.009 0.000 0.228 187 S C 1.981 176.618 174.600 0.062 0.000 1.027 187 S CA 1.663 59.907 58.200 0.073 0.000 0.991 187 S CB -1.213 62.025 63.200 0.064 0.000 0.823 187 S HN 0.034 nan 8.310 nan 0.000 0.469 188 S N 0.764 116.520 115.700 0.093 0.000 2.502 188 S HA 0.272 4.737 4.470 -0.009 0.000 0.215 188 S C 0.159 174.797 174.600 0.064 0.000 1.009 188 S CA -0.071 58.164 58.200 0.059 0.000 0.908 188 S CB -0.055 63.163 63.200 0.031 0.000 0.801 188 S HN 0.601 nan 8.310 nan 0.000 0.505 189 K N 1.510 121.960 120.400 0.084 0.000 3.230 189 K HA -0.136 4.178 4.320 -0.009 0.000 0.285 189 K C -0.183 176.429 176.600 0.020 0.000 1.196 189 K CA 1.006 57.320 56.287 0.045 0.000 0.838 189 K CB -2.528 29.983 32.500 0.019 0.000 1.262 189 K HN 0.563 nan 8.250 nan 0.000 0.492 190 T N -1.451 113.142 114.554 0.066 0.000 2.934 190 T HA 0.701 5.045 4.350 -0.009 0.000 0.283 190 T C 0.052 174.634 174.700 -0.197 0.000 1.005 190 T CA -0.212 61.849 62.100 -0.064 0.000 1.041 190 T CB 2.066 70.991 68.868 0.094 0.000 1.042 190 T HN 0.334 nan 8.240 nan 0.000 0.505 191 S N 0.445 115.753 115.700 -0.653 0.000 2.533 191 S HA 0.764 5.229 4.470 -0.009 0.000 0.271 191 S C -1.609 172.477 174.600 -0.857 0.000 1.143 191 S CA -1.050 56.841 58.200 -0.515 0.000 0.891 191 S CB 0.824 63.895 63.200 -0.216 0.000 1.105 191 S HN 0.641 nan 8.310 nan 0.000 0.468 192 F N 1.061 121.084 119.950 0.121 0.000 2.599 192 F HA 0.798 5.323 4.527 -0.005 0.000 0.311 192 F C -0.348 175.506 175.800 0.091 0.000 1.076 192 F CA -0.918 57.162 58.000 0.133 0.000 0.937 192 F CB 1.903 41.041 39.000 0.229 0.000 1.282 192 F HN 0.802 nan 8.300 nan 0.000 0.460 193 I N 2.517 123.224 120.570 0.228 0.000 2.913 193 I HA 0.696 4.861 4.170 -0.009 0.000 0.302 193 I C -2.215 173.962 176.117 0.100 0.000 1.246 193 I CA -0.957 60.430 61.300 0.144 0.000 1.010 193 I CB 2.313 40.367 38.000 0.090 0.000 1.259 193 I HN 0.604 nan 8.210 nan 0.000 0.434 194 L N 6.578 127.841 121.223 0.068 0.000 2.445 194 L HA 0.969 5.304 4.340 -0.009 0.000 0.262 194 L C -1.559 175.365 176.870 0.089 0.000 0.974 194 L CA -0.166 54.638 54.840 -0.060 0.000 0.822 194 L CB 1.934 43.768 42.059 -0.375 0.000 1.339 194 L HN 0.706 nan 8.230 nan 0.000 0.409 195 A N 2.580 125.463 122.820 0.104 0.000 2.486 195 A HA 0.813 5.127 4.320 -0.009 0.000 0.300 195 A C -1.846 175.934 177.584 0.327 0.000 1.048 195 A CA -0.355 51.868 52.037 0.310 0.000 0.696 195 A CB 1.510 20.610 19.000 0.166 0.000 1.278 195 A HN 0.686 nan 8.150 nan 0.000 0.405 196 D N 0.231 120.913 120.400 0.469 0.000 2.706 196 D HA 0.440 5.074 4.640 -0.009 0.000 0.225 196 D C -1.001 175.429 176.300 0.217 0.000 1.241 196 D CA -0.310 53.892 54.000 0.336 0.000 0.784 196 D CB 1.443 42.510 40.800 0.444 0.000 1.521 196 D HN 0.887 nan 8.370 nan 0.000 0.461 197 I N 0.347 120.999 120.570 0.136 0.000 2.474 197 I HA 0.664 4.829 4.170 -0.009 0.000 0.287 197 I C -1.138 175.054 176.117 0.124 0.000 1.048 197 I CA -0.087 61.271 61.300 0.096 0.000 1.383 197 I CB 1.221 39.251 38.000 0.049 0.000 1.412 197 I HN 0.081 nan 8.210 nan 0.000 0.531 198 V N 5.386 125.395 119.914 0.158 0.000 2.612 198 V HA 0.259 4.373 4.120 -0.009 0.000 0.301 198 V C -0.916 175.282 176.094 0.172 0.000 1.059 198 V CA -0.529 61.858 62.300 0.145 0.000 0.886 198 V CB 1.582 33.471 31.823 0.110 0.000 1.007 198 V HN 0.838 nan 8.190 nan 0.000 0.426 199 D N 3.708 124.157 120.400 0.081 0.000 2.453 199 D HA 0.343 4.977 4.640 -0.009 0.000 0.223 199 D C 1.134 177.415 176.300 -0.031 0.000 1.183 199 D CA -0.096 53.926 54.000 0.037 0.000 0.933 199 D CB 0.743 41.536 40.800 -0.012 0.000 1.038 199 D HN 0.482 nan 8.370 nan 0.000 0.513 200 L N 2.085 123.286 121.223 -0.038 0.000 2.131 200 L HA -0.131 4.204 4.340 -0.009 0.000 0.210 200 L C 2.357 179.081 176.870 -0.244 0.000 1.092 200 L CA 0.622 55.392 54.840 -0.116 0.000 0.759 200 L CB -0.449 41.519 42.059 -0.153 0.000 0.903 200 L HN 0.384 nan 8.230 nan 0.000 0.435 201 S N -0.112 115.300 115.700 -0.480 0.000 2.383 201 S HA -0.185 4.279 4.470 -0.009 0.000 0.229 201 S C 2.171 176.325 174.600 -0.743 0.000 1.030 201 S CA 1.743 59.264 58.200 -1.132 0.000 1.002 201 S CB -0.155 62.480 63.200 -0.940 0.000 0.829 201 S HN 0.620 nan 8.310 nan 0.000 0.467 202 S N 0.280 115.775 115.700 -0.343 0.000 2.527 202 S HA 0.055 4.520 4.470 -0.009 0.000 0.222 202 S C 1.580 176.148 174.600 -0.054 0.000 0.985 202 S CA 0.653 58.752 58.200 -0.168 0.000 0.921 202 S CB 0.062 63.201 63.200 -0.103 0.000 0.772 202 S HN 0.572 nan 8.310 nan 0.000 0.529 203 V N -1.412 118.481 119.914 -0.036 0.000 2.911 203 V HA 0.479 4.593 4.120 -0.009 0.000 0.237 203 V C 0.738 176.896 176.094 0.106 0.000 1.156 203 V CA -0.332 61.995 62.300 0.046 0.000 1.180 203 V CB -0.737 31.116 31.823 0.050 0.000 0.932 203 V HN 0.352 nan 8.190 nan 0.000 0.483 204 L N 2.756 124.058 121.223 0.131 0.000 2.399 204 L HA 0.492 4.827 4.340 -0.009 0.000 0.266 204 L C -2.154 174.953 176.870 0.394 0.000 1.114 204 L CA -1.875 53.093 54.840 0.214 0.000 0.804 204 L CB 0.915 43.088 42.059 0.191 0.000 1.146 204 L HN 0.137 nan 8.230 nan 0.000 0.451 205 P HA 0.056 nan 4.420 nan 0.000 0.274 205 P C 0.051 177.407 177.300 0.093 0.000 1.260 205 P CA -0.280 62.968 63.100 0.247 0.000 0.793 205 P CB 0.588 32.370 31.700 0.136 0.000 1.048 206 E N -0.847 119.135 120.200 -0.364 0.000 2.160 206 E HA -0.157 4.187 4.350 -0.009 0.000 0.195 206 E C -0.152 176.121 176.600 -0.544 0.000 0.991 206 E CA 1.442 57.323 56.400 -0.865 0.000 0.810 206 E CB -0.104 29.060 29.700 -0.893 0.000 0.742 206 E HN 0.465 nan 8.360 nan 0.000 0.466 207 W N 0.320 121.526 121.300 -0.158 0.000 2.656 207 W HA 0.375 5.030 4.660 -0.008 0.000 0.327 207 W C -0.501 175.989 176.519 -0.048 0.000 1.041 207 W CA -0.788 56.506 57.345 -0.085 0.000 1.229 207 W CB 1.462 30.872 29.460 -0.084 0.000 1.397 207 W HN -0.263 nan 8.180 nan 0.000 0.479 208 V N 0.470 120.489 119.914 0.175 0.000 3.160 208 V HA 0.718 4.832 4.120 -0.009 0.000 0.310 208 V C -0.709 175.412 176.094 0.044 0.000 1.181 208 V CA -1.781 60.564 62.300 0.075 0.000 1.047 208 V CB 2.191 34.008 31.823 -0.010 0.000 1.068 208 V HN 0.559 nan 8.190 nan 0.000 0.441 209 R N 0.233 120.707 120.500 -0.043 0.000 2.740 209 R HA 0.870 5.204 4.340 -0.009 0.000 0.282 209 R C -1.125 174.996 176.300 -0.298 0.000 0.969 209 R CA -0.617 55.419 56.100 -0.106 0.000 0.918 209 R CB 2.283 32.535 30.300 -0.080 0.000 1.175 209 R HN 1.014 nan 8.270 nan 0.000 0.464 210 V N -1.149 118.547 119.914 -0.364 0.000 2.769 210 V HA 1.027 5.141 4.120 -0.009 0.000 0.312 210 V C -0.014 175.708 176.094 -0.620 0.000 1.061 210 V CA -0.236 61.678 62.300 -0.644 0.000 0.931 210 V CB 1.635 33.136 31.823 -0.536 0.000 1.010 210 V HN 0.958 nan 8.190 nan 0.000 0.433 211 G N 1.965 110.014 108.800 -1.252 0.000 2.393 211 G HA2 0.541 4.495 3.960 -0.009 0.000 0.264 211 G HA3 0.541 4.495 3.960 -0.009 0.000 0.264 211 G C -1.989 172.025 174.900 -1.475 0.000 1.221 211 G CA -0.586 43.779 45.100 -1.225 0.000 0.912 211 G HN 0.736 nan 8.290 nan 0.000 0.483 212 F N 0.194 119.843 119.950 -0.502 0.000 2.579 212 F HA 0.878 5.398 4.527 -0.011 0.000 0.324 212 F C 0.507 176.332 175.800 0.041 0.000 1.058 212 F CA -0.805 57.038 58.000 -0.263 0.000 0.944 212 F CB 2.535 41.239 39.000 -0.493 0.000 1.245 212 F HN 0.521 nan 8.300 nan 0.000 0.477 213 S N 0.808 116.606 115.700 0.164 0.000 2.536 213 S HA 0.919 5.384 4.470 -0.009 0.000 0.271 213 S C -1.587 172.935 174.600 -0.130 0.000 1.134 213 S CA -0.275 57.895 58.200 -0.051 0.000 0.897 213 S CB 1.419 64.460 63.200 -0.265 0.000 1.094 213 S HN 1.126 nan 8.310 nan 0.000 0.473 214 A N 1.875 124.568 122.820 -0.212 0.000 2.594 214 A HA 0.967 5.281 4.320 -0.009 0.000 0.295 214 A C -1.036 176.343 177.584 -0.342 0.000 1.071 214 A CA -0.198 51.596 52.037 -0.406 0.000 0.685 214 A CB 1.285 19.922 19.000 -0.604 0.000 1.285 214 A HN 1.712 nan 8.150 nan 0.000 0.405 215 A N 0.507 123.100 122.820 -0.378 0.000 2.486 215 A HA 0.895 5.210 4.320 -0.009 0.000 0.300 215 A C -0.076 177.509 177.584 0.002 0.000 1.048 215 A CA 0.124 52.082 52.037 -0.131 0.000 0.696 215 A CB 1.123 20.093 19.000 -0.050 0.000 1.278 215 A HN 1.985 nan 8.150 nan 0.000 0.405 216 T N -0.364 114.246 114.554 0.094 0.000 2.927 216 T HA 0.693 5.037 4.350 -0.009 0.000 0.281 216 T C 0.766 175.495 174.700 0.048 0.000 0.998 216 T CA 0.009 62.197 62.100 0.147 0.000 1.019 216 T CB 1.255 70.207 68.868 0.139 0.000 1.061 216 T HN 1.545 nan 8.240 nan 0.000 0.518 217 G N -0.535 108.286 108.800 0.035 0.000 2.559 217 G HA2 0.414 4.368 3.960 -0.009 0.000 0.235 217 G HA3 0.414 4.368 3.960 -0.009 0.000 0.235 217 G C 1.110 175.974 174.900 -0.059 0.000 1.266 217 G CA -0.344 44.715 45.100 -0.067 0.000 0.847 217 G HN 1.107 nan 8.290 nan 0.000 0.583 218 A N 1.213 123.952 122.820 -0.134 0.000 1.969 218 A HA 0.198 4.512 4.320 -0.009 0.000 0.218 218 A C 1.722 179.267 177.584 -0.065 0.000 1.169 218 A CA 1.276 53.260 52.037 -0.089 0.000 0.635 218 A CB -0.166 18.768 19.000 -0.110 0.000 0.810 218 A HN 0.591 nan 8.150 nan 0.000 0.445 219 S N 0.858 116.504 115.700 -0.090 0.000 2.578 219 S HA 0.403 4.867 4.470 -0.009 0.000 0.283 219 S C -0.202 174.464 174.600 0.110 0.000 1.195 219 S CA -0.925 57.270 58.200 -0.007 0.000 1.050 219 S CB 1.029 64.193 63.200 -0.060 0.000 1.012 219 S HN 0.274 nan 8.310 nan 0.000 0.511 220 K N 1.352 121.810 120.400 0.096 0.000 2.524 220 K HA 0.165 4.479 4.320 -0.009 0.000 0.279 220 K C 1.406 178.085 176.600 0.132 0.000 0.993 220 K CA 1.175 57.517 56.287 0.091 0.000 1.030 220 K CB -0.176 32.359 32.500 0.058 0.000 0.891 220 K HN 1.094 nan 8.250 nan 0.000 0.488 221 G N 2.591 111.426 108.800 0.059 0.000 2.217 221 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.246 221 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.246 221 G C -0.161 174.658 174.900 -0.135 0.000 0.990 221 G CA -0.077 44.999 45.100 -0.040 0.000 0.627 221 G HN 0.536 nan 8.290 nan 0.000 0.522 222 Y N 1.394 121.677 120.300 -0.029 0.000 2.880 222 Y HA 0.600 5.144 4.550 -0.010 0.000 0.329 222 Y C 0.935 176.815 175.900 -0.032 0.000 1.156 222 Y CA -0.357 57.722 58.100 -0.034 0.000 1.348 222 Y CB 0.086 38.502 38.460 -0.073 0.000 1.280 222 Y HN 0.480 nan 8.280 nan 0.000 0.516 223 I N -0.366 120.223 120.570 0.031 0.000 2.802 223 I HA 0.787 4.952 4.170 -0.009 0.000 0.298 223 I C -1.170 174.919 176.117 -0.047 0.000 1.176 223 I CA -1.075 60.233 61.300 0.013 0.000 1.025 223 I CB 2.762 40.760 38.000 -0.004 0.000 1.243 223 I HN 0.335 nan 8.210 nan 0.000 0.424 224 E N 2.475 122.640 120.200 -0.058 0.000 2.401 224 E HA 0.390 4.734 4.350 -0.009 0.000 0.280 224 E C -1.388 175.072 176.600 -0.235 0.000 1.039 224 E CA -0.903 55.402 56.400 -0.159 0.000 0.814 224 E CB 1.893 31.498 29.700 -0.158 0.000 1.275 224 E HN 0.756 nan 8.360 nan 0.000 0.448 225 T N -0.767 113.672 114.554 -0.193 0.000 2.899 225 T HA 0.346 4.691 4.350 -0.009 0.000 0.284 225 T C -0.252 174.184 174.700 -0.439 0.000 1.004 225 T CA -0.527 61.481 62.100 -0.154 0.000 1.043 225 T CB 0.628 69.533 68.868 0.062 0.000 1.013 225 T HN 0.522 nan 8.240 nan 0.000 0.518 226 H N 1.667 120.759 119.070 0.038 0.000 2.569 226 H HA 0.313 4.863 4.556 -0.010 0.000 0.247 226 H C -1.138 174.121 175.328 -0.116 0.000 1.346 226 H CA -0.720 55.314 56.048 -0.023 0.000 1.502 226 H CB 0.431 30.143 29.762 -0.082 0.000 1.512 226 H HN 0.623 nan 8.280 nan 0.000 0.502 227 D N 2.522 122.894 120.400 -0.047 0.000 2.329 227 D HA 0.191 4.825 4.640 -0.009 0.000 0.232 227 D C 0.285 176.282 176.300 -0.505 0.000 1.088 227 D CA -0.426 53.441 54.000 -0.222 0.000 0.835 227 D CB 2.559 43.280 40.800 -0.131 0.000 1.078 227 D HN 0.138 nan 8.370 nan 0.000 0.495 228 V N 3.595 123.207 119.914 -0.503 0.000 2.439 228 V HA 0.175 4.290 4.120 -0.009 0.000 0.282 228 V C 0.617 176.565 176.094 -0.244 0.000 1.039 228 V CA -0.391 61.614 62.300 -0.491 0.000 0.913 228 V CB 0.969 32.401 31.823 -0.651 0.000 0.983 228 V HN 0.421 nan 8.190 nan 0.000 0.460 229 F N 1.524 121.657 119.950 0.304 0.000 2.505 229 F HA 0.223 4.744 4.527 -0.010 0.000 0.289 229 F C 1.259 177.301 175.800 0.404 0.000 1.101 229 F CA 0.368 58.569 58.000 0.335 0.000 1.446 229 F CB 0.031 39.159 39.000 0.214 0.000 1.123 229 F HN 0.615 nan 8.300 nan 0.000 0.564 230 S N -2.352 113.697 115.700 0.582 0.000 2.588 230 S HA 0.546 5.010 4.470 -0.009 0.000 0.269 230 S C -1.999 172.994 174.600 0.654 0.000 1.157 230 S CA -0.770 57.688 58.200 0.430 0.000 0.824 230 S CB 2.237 65.625 63.200 0.314 0.000 1.126 230 S HN 0.175 nan 8.310 nan 0.000 0.464 231 W N 1.940 123.489 121.300 0.414 0.000 3.827 231 W HA 0.655 5.308 4.660 -0.011 0.000 0.307 231 W C -1.491 175.347 176.519 0.531 0.000 1.204 231 W CA -0.048 57.664 57.345 0.612 0.000 1.250 231 W CB 1.353 31.323 29.460 0.851 0.000 1.281 231 W HN 1.363 nan 8.180 nan 0.000 0.494 232 S N 5.016 120.945 115.700 0.382 0.000 2.569 232 S HA 0.902 5.367 4.470 -0.009 0.000 0.280 232 S C -1.735 172.706 174.600 -0.265 0.000 1.111 232 S CA -0.601 57.547 58.200 -0.086 0.000 0.887 232 S CB 2.579 65.776 63.200 -0.005 0.000 1.095 232 S HN 0.763 nan 8.310 nan 0.000 0.476 233 F N 0.773 120.199 119.950 -0.873 0.000 2.628 233 F HA 0.767 5.290 4.527 -0.007 0.000 0.309 233 F C -1.356 174.015 175.800 -0.714 0.000 1.108 233 F CA -0.046 57.449 58.000 -0.842 0.000 0.971 233 F CB 1.774 39.967 39.000 -1.344 0.000 1.279 233 F HN 1.163 nan 8.300 nan 0.000 0.441 234 A N 3.194 125.379 122.820 -1.059 0.000 2.513 234 A HA 0.689 5.003 4.320 -0.009 0.000 0.296 234 A C -1.457 175.732 177.584 -0.659 0.000 1.052 234 A CA -0.089 51.577 52.037 -0.619 0.000 0.714 234 A CB 1.258 20.051 19.000 -0.345 0.000 1.279 234 A HN 1.268 nan 8.150 nan 0.000 0.397 235 S N 1.452 116.982 115.700 -0.284 0.000 2.568 235 S HA 0.858 5.322 4.470 -0.009 0.000 0.293 235 S C -0.764 173.835 174.600 -0.001 0.000 1.089 235 S CA -0.728 57.431 58.200 -0.068 0.000 0.945 235 S CB 2.048 65.352 63.200 0.174 0.000 1.077 235 S HN 0.947 nan 8.310 nan 0.000 0.485 236 K N 1.670 122.092 120.400 0.036 0.000 2.637 236 K HA 0.436 4.751 4.320 -0.009 0.000 0.248 236 K C -2.171 174.458 176.600 0.047 0.000 0.971 236 K CA -0.738 55.565 56.287 0.026 0.000 0.858 236 K CB 1.406 33.905 32.500 -0.001 0.000 1.170 236 K HN 0.656 nan 8.250 nan 0.000 0.443 237 L N 4.221 125.465 121.223 0.035 0.000 2.283 237 L HA 0.519 4.853 4.340 -0.009 0.000 0.281 237 L C -0.674 176.210 176.870 0.024 0.000 1.033 237 L CA -0.094 54.765 54.840 0.033 0.000 0.848 237 L CB 0.972 43.027 42.059 -0.007 0.000 1.226 237 L HN 0.697 nan 8.230 nan 0.000 0.429 238 A N 3.678 126.517 122.820 0.032 0.000 2.401 238 A HA 0.675 4.990 4.320 -0.009 0.000 0.259 238 A C 0.619 178.220 177.584 0.028 0.000 1.103 238 A CA 0.192 52.244 52.037 0.025 0.000 0.789 238 A CB 0.165 19.177 19.000 0.021 0.000 1.035 238 A HN 0.852 nan 8.150 nan 0.000 0.491 239 G N 0.000 108.814 108.800 0.023 0.000 5.446 239 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 239 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 239 G CA 0.000 45.115 45.100 0.025 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925