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 3nem_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYRTHYSSEI TEELNGQKVK VAGWVWEVKD LGGIKFLWIR DRDGIVQITA DATA SEQUENCE PKKKVDPELF KLIPKLRSED VVAVEGVVNF TPKAKLGFEI LPEKIVVLNR DATA SEQUENCE AETPLPLDPT GKVKAELDTR LDNRFMDLRR PEVMAIFKIR SSVFKAVRDF DATA SEQUENCE FHENGFIEIH TPKIIATATE GGTELFPMKY FEEDAFLAQS PQLYKQIMMA DATA SEQUENCE SGLDRVYEIA PIFRAEEHNT TRHLNEAWSI DSEMAFIEDE EEVMSFLERL DATA SEQUENCE VAHAINYVRE HNAKELDILN FELEEPKLPF PRVSYDKALE ILGDLGKEIP DATA SEQUENCE WGEDIDTEGE RLLGKYMMEN ENAPLYFLYQ YPSEAKPFYI MKYDNKPEIC DATA SEQUENCE RAFDLEYRGV EISSGGQREH RHDILVEQIK EKGLNPESFE FYLKAFRYGM DATA SEQUENCE PPHGGFGLGA ERLIKQMLDL PNIREVILFP RDRRRLTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.179 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.071 0.000 1.302 2 Y N 0.688 120.960 120.300 -0.048 0.000 2.583 2 Y HA 0.065 4.617 4.550 0.003 0.000 0.293 2 Y C 1.270 177.134 175.900 -0.059 0.000 1.157 2 Y CA 0.529 58.597 58.100 -0.052 0.000 1.315 2 Y CB 0.360 38.782 38.460 -0.063 0.000 1.021 2 Y HN 0.523 nan 8.280 nan 0.000 0.536 3 R N -1.487 119.034 120.500 0.036 0.000 2.795 3 R HA 0.411 4.753 4.340 0.003 0.000 0.275 3 R C 0.306 176.574 176.300 -0.052 0.000 0.981 3 R CA -0.084 56.005 56.100 -0.019 0.000 0.917 3 R CB 1.121 31.357 30.300 -0.107 0.000 1.202 3 R HN -0.057 nan 8.270 nan 0.000 0.469 4 T N -2.787 111.762 114.554 -0.007 0.000 3.023 4 T HA 0.231 4.583 4.350 0.003 0.000 0.249 4 T C -0.049 174.486 174.700 -0.274 0.000 1.050 4 T CA 0.258 62.316 62.100 -0.070 0.000 1.088 4 T CB -0.195 68.728 68.868 0.092 0.000 0.946 4 T HN 0.685 nan 8.240 nan 0.000 0.480 5 H N -0.650 118.389 119.070 -0.052 0.000 2.865 5 H HA 0.534 5.092 4.556 0.003 0.000 0.362 5 H C -1.460 173.846 175.328 -0.036 0.000 1.114 5 H CA -1.069 54.975 56.048 -0.006 0.000 1.208 5 H CB 0.938 30.715 29.762 0.025 0.000 1.727 5 H HN 0.123 nan 8.280 nan 0.000 0.534 6 Y N 0.606 121.011 120.300 0.174 0.000 2.330 6 Y HA -0.037 4.515 4.550 0.003 0.000 0.341 6 Y C 1.993 178.007 175.900 0.190 0.000 1.278 6 Y CA 0.807 59.004 58.100 0.161 0.000 1.453 6 Y CB 0.912 39.446 38.460 0.123 0.000 1.342 6 Y HN 0.831 nan 8.280 nan 0.000 0.590 7 S N -0.794 115.131 115.700 0.375 0.000 2.392 7 S HA -0.273 4.198 4.470 0.003 0.000 0.232 7 S C 1.724 176.514 174.600 0.316 0.000 1.041 7 S CA 1.675 60.071 58.200 0.327 0.000 1.026 7 S CB -0.920 62.429 63.200 0.248 0.000 0.845 7 S HN 0.720 nan 8.310 nan 0.000 0.465 8 S N 0.855 116.710 115.700 0.259 0.000 2.562 8 S HA 0.182 4.653 4.470 0.003 0.000 0.221 8 S C 1.238 175.949 174.600 0.184 0.000 0.975 8 S CA 0.150 58.464 58.200 0.190 0.000 0.918 8 S CB -0.287 62.980 63.200 0.113 0.000 0.772 8 S HN 0.705 nan 8.310 nan 0.000 0.531 9 E N 0.454 120.789 120.200 0.225 0.000 2.481 9 E HA 0.309 4.660 4.350 0.003 0.000 0.198 9 E C -0.383 176.321 176.600 0.173 0.000 1.027 9 E CA -0.117 56.415 56.400 0.221 0.000 0.900 9 E CB 0.287 30.162 29.700 0.291 0.000 0.993 9 E HN 0.570 nan 8.360 nan 0.000 0.482 10 I N 2.639 123.238 120.570 0.047 0.000 2.322 10 I HA 0.061 4.233 4.170 0.003 0.000 0.292 10 I C 0.521 176.570 176.117 -0.114 0.000 1.060 10 I CA -0.152 61.013 61.300 -0.225 0.000 1.309 10 I CB 0.775 38.367 38.000 -0.680 0.000 1.415 10 I HN -0.029 nan 8.210 nan 0.000 0.492 11 T N 0.466 115.021 114.554 0.001 0.000 2.927 11 T HA 0.352 4.703 4.350 0.003 0.000 0.286 11 T C 0.869 175.509 174.700 -0.100 0.000 1.040 11 T CA -0.812 61.346 62.100 0.097 0.000 1.010 11 T CB 1.543 70.422 68.868 0.019 0.000 1.177 11 T HN 0.539 nan 8.240 nan 0.000 0.546 12 E N 0.305 120.189 120.200 -0.527 0.000 2.171 12 E HA -0.199 4.153 4.350 0.003 0.000 0.197 12 E C 1.691 178.001 176.600 -0.482 0.000 0.997 12 E CA 1.528 57.291 56.400 -1.061 0.000 0.810 12 E CB -0.166 29.069 29.700 -0.775 0.000 0.738 12 E HN 0.704 nan 8.360 nan 0.000 0.467 13 E N 0.627 120.678 120.200 -0.250 0.000 2.265 13 E HA -0.133 4.219 4.350 0.003 0.000 0.196 13 E C 1.648 178.184 176.600 -0.106 0.000 0.996 13 E CA 0.687 57.002 56.400 -0.141 0.000 0.832 13 E CB -0.085 29.567 29.700 -0.079 0.000 0.756 13 E HN 0.277 nan 8.360 nan 0.000 0.491 14 L N 0.707 121.867 121.223 -0.105 0.000 2.591 14 L HA 0.062 4.404 4.340 0.003 0.000 0.228 14 L C 0.738 177.592 176.870 -0.027 0.000 1.133 14 L CA -0.268 54.526 54.840 -0.078 0.000 0.880 14 L CB -0.391 41.578 42.059 -0.149 0.000 1.033 14 L HN 0.142 nan 8.230 nan 0.000 0.450 15 N N 0.915 119.604 118.700 -0.020 0.000 2.359 15 N HA -0.043 4.699 4.740 0.003 0.000 0.261 15 N C 1.191 176.726 175.510 0.042 0.000 1.267 15 N CA 0.848 53.946 53.050 0.080 0.000 0.864 15 N CB 0.431 38.918 38.487 -0.000 0.000 1.063 15 N HN 0.327 nan 8.380 nan 0.000 0.474 16 G N 1.878 110.716 108.800 0.064 0.000 2.184 16 G HA2 -0.288 3.674 3.960 0.003 0.000 0.264 16 G HA3 -0.288 3.674 3.960 0.003 0.000 0.264 16 G C 0.009 174.917 174.900 0.013 0.000 0.975 16 G CA 0.084 45.205 45.100 0.035 0.000 0.642 16 G HN 0.648 nan 8.290 nan 0.000 0.536 17 Q N 0.018 119.818 119.800 -0.001 0.000 2.221 17 Q HA 0.500 4.841 4.340 0.003 0.000 0.242 17 Q C 0.180 176.170 176.000 -0.017 0.000 0.940 17 Q CA -0.482 55.313 55.803 -0.013 0.000 0.896 17 Q CB 1.044 29.766 28.738 -0.028 0.000 1.226 17 Q HN 0.298 nan 8.270 nan 0.000 0.463 18 K N 1.127 121.523 120.400 -0.007 0.000 2.249 18 K HA 0.336 4.658 4.320 0.003 0.000 0.280 18 K C -0.312 176.286 176.600 -0.003 0.000 1.033 18 K CA -0.252 56.035 56.287 -0.000 0.000 0.946 18 K CB 0.845 33.352 32.500 0.011 0.000 1.005 18 K HN 0.412 nan 8.250 nan 0.000 0.469 19 V N -0.958 118.955 119.914 -0.001 0.000 3.160 19 V HA 0.563 4.685 4.120 0.003 0.000 0.310 19 V C -1.196 174.935 176.094 0.062 0.000 1.181 19 V CA -1.216 61.102 62.300 0.030 0.000 1.047 19 V CB 1.972 33.747 31.823 -0.080 0.000 1.068 19 V HN 0.633 nan 8.190 nan 0.000 0.441 20 K N 1.228 121.691 120.400 0.105 0.000 2.376 20 K HA 0.786 5.107 4.320 0.003 0.000 0.257 20 K C -0.909 175.739 176.600 0.080 0.000 0.939 20 K CA -0.653 55.681 56.287 0.077 0.000 0.809 20 K CB 2.173 34.711 32.500 0.063 0.000 1.121 20 K HN 0.950 nan 8.250 nan 0.000 0.425 21 V N -1.033 118.919 119.914 0.065 0.000 2.919 21 V HA 1.002 5.124 4.120 0.003 0.000 0.316 21 V C -0.739 175.374 176.094 0.033 0.000 1.077 21 V CA -0.849 61.485 62.300 0.056 0.000 0.977 21 V CB 1.654 33.532 31.823 0.093 0.000 1.039 21 V HN 0.858 nan 8.190 nan 0.000 0.441 22 A N 0.671 123.500 122.820 0.014 0.000 2.604 22 A HA 1.050 5.372 4.320 0.003 0.000 0.295 22 A C -0.087 177.508 177.584 0.019 0.000 1.067 22 A CA 0.079 52.107 52.037 -0.015 0.000 0.683 22 A CB 1.380 20.355 19.000 -0.042 0.000 1.281 22 A HN 2.545 nan 8.150 nan 0.000 0.407 23 G N -0.197 108.578 108.800 -0.042 0.000 2.452 23 G HA2 0.396 4.358 3.960 0.003 0.000 0.224 23 G HA3 0.396 4.358 3.960 0.003 0.000 0.224 23 G C -1.729 173.137 174.900 -0.057 0.000 1.208 23 G CA -0.529 44.620 45.100 0.082 0.000 0.946 23 G HN 0.838 nan 8.290 nan 0.000 0.481 24 W N 0.636 122.007 121.300 0.118 0.000 2.606 24 W HA 0.553 5.215 4.660 0.003 0.000 0.332 24 W C -0.054 176.569 176.519 0.174 0.000 1.052 24 W CA -0.667 56.756 57.345 0.130 0.000 1.223 24 W CB 1.980 31.527 29.460 0.146 0.000 1.383 24 W HN 0.291 nan 8.180 nan 0.000 0.524 25 V N 4.231 124.336 119.914 0.318 0.000 2.485 25 V HA -0.182 3.940 4.120 0.003 0.000 0.287 25 V C 0.840 177.150 176.094 0.360 0.000 1.022 25 V CA 0.639 63.107 62.300 0.280 0.000 1.067 25 V CB 0.585 32.507 31.823 0.164 0.000 0.967 25 V HN 0.752 nan 8.190 nan 0.000 0.479 26 W N 5.033 126.451 121.300 0.196 0.000 2.580 26 W HA 0.237 4.899 4.660 0.003 0.000 0.287 26 W C 0.605 177.194 176.519 0.118 0.000 1.175 26 W CA 0.361 57.796 57.345 0.150 0.000 1.409 26 W CB 0.709 30.262 29.460 0.154 0.000 1.101 26 W HN 0.609 nan 8.180 nan 0.000 0.558 27 E N 0.793 121.072 120.200 0.132 0.000 2.352 27 E HA 0.350 4.701 4.350 0.003 0.000 0.280 27 E C -1.962 174.771 176.600 0.220 0.000 0.930 27 E CA -0.444 55.949 56.400 -0.011 0.000 0.765 27 E CB 2.640 32.245 29.700 -0.159 0.000 1.219 27 E HN -0.225 nan 8.360 nan 0.000 0.434 28 V N 3.746 123.731 119.914 0.119 0.000 2.495 28 V HA 0.464 4.586 4.120 0.003 0.000 0.298 28 V C -0.673 175.500 176.094 0.132 0.000 1.031 28 V CA -0.666 61.720 62.300 0.142 0.000 0.871 28 V CB 1.866 33.727 31.823 0.064 0.000 0.988 28 V HN 0.577 nan 8.190 nan 0.000 0.432 29 K N 2.822 123.341 120.400 0.199 0.000 2.535 29 K HA 0.340 4.662 4.320 0.003 0.000 0.253 29 K C -1.201 175.474 176.600 0.124 0.000 0.953 29 K CA -0.613 55.784 56.287 0.183 0.000 0.863 29 K CB 1.401 34.076 32.500 0.293 0.000 1.111 29 K HN 0.631 nan 8.250 nan 0.000 0.431 30 D N 4.697 125.116 120.400 0.032 0.000 2.411 30 D HA 0.126 4.768 4.640 0.003 0.000 0.225 30 D C -0.193 176.104 176.300 -0.005 0.000 1.156 30 D CA -0.245 53.725 54.000 -0.050 0.000 0.874 30 D CB 0.688 41.430 40.800 -0.096 0.000 1.034 30 D HN 0.474 nan 8.370 nan 0.000 0.502 31 L N 3.808 125.041 121.223 0.016 0.000 3.073 31 L HA 0.346 4.688 4.340 0.003 0.000 0.242 31 L C 1.588 178.487 176.870 0.050 0.000 1.317 31 L CA -0.341 54.537 54.840 0.064 0.000 1.081 31 L CB 0.081 42.230 42.059 0.149 0.000 1.456 31 L HN 0.664 nan 8.230 nan 0.000 0.525 32 G N 0.929 109.744 108.800 0.024 0.000 2.779 32 G HA2 -0.347 3.615 3.960 0.003 0.000 0.284 32 G HA3 -0.347 3.615 3.960 0.003 0.000 0.284 32 G C 0.902 175.899 174.900 0.161 0.000 1.326 32 G CA 0.076 45.215 45.100 0.065 0.000 0.983 32 G HN 0.415 nan 8.290 nan 0.000 0.555 33 G N 0.440 109.333 108.800 0.156 0.000 2.679 33 G HA2 0.399 4.360 3.960 0.003 0.000 0.212 33 G HA3 0.399 4.360 3.960 0.003 0.000 0.212 33 G C 0.611 175.641 174.900 0.218 0.000 1.137 33 G CA 1.368 46.582 45.100 0.190 0.000 0.787 33 G HN 1.222 nan 8.290 nan 0.000 0.534 34 I N -0.693 119.960 120.570 0.139 0.000 2.686 34 I HA 0.507 4.679 4.170 0.003 0.000 0.295 34 I C -1.432 174.580 176.117 -0.174 0.000 1.114 34 I CA -1.118 60.178 61.300 -0.007 0.000 1.038 34 I CB 2.121 40.024 38.000 -0.161 0.000 1.238 34 I HN -0.140 nan 8.210 nan 0.000 0.420 35 K N 6.132 126.334 120.400 -0.330 0.000 2.385 35 K HA 0.592 4.914 4.320 0.003 0.000 0.248 35 K C -1.777 174.489 176.600 -0.557 0.000 0.955 35 K CA -0.573 55.498 56.287 -0.360 0.000 0.816 35 K CB 2.540 34.841 32.500 -0.332 0.000 1.250 35 K HN 0.307 nan 8.250 nan 0.000 0.434 36 F N 1.407 121.343 119.950 -0.024 0.000 2.551 36 F HA 0.455 4.984 4.527 0.003 0.000 0.316 36 F C -0.725 175.036 175.800 -0.064 0.000 1.089 36 F CA -1.194 56.758 58.000 -0.079 0.000 0.915 36 F CB 1.703 40.699 39.000 -0.006 0.000 1.186 36 F HN 0.218 nan 8.300 nan 0.000 0.456 37 L N 3.093 124.317 121.223 0.000 0.000 2.376 37 L HA 0.616 4.958 4.340 0.003 0.000 0.275 37 L C -2.073 174.761 176.870 -0.059 0.000 0.987 37 L CA -0.777 54.088 54.840 0.041 0.000 0.828 37 L CB 1.013 43.081 42.059 0.015 0.000 1.249 37 L HN 0.553 nan 8.230 nan 0.000 0.409 38 W N 6.041 127.445 121.300 0.173 0.000 2.478 38 W HA 0.709 5.370 4.660 0.003 0.000 0.318 38 W C -0.527 176.135 176.519 0.238 0.000 1.062 38 W CA -0.308 57.161 57.345 0.207 0.000 1.210 38 W CB 1.426 31.077 29.460 0.319 0.000 1.325 38 W HN 0.313 nan 8.180 nan 0.000 0.496 39 I N 3.476 124.271 120.570 0.375 0.000 2.433 39 I HA 0.397 4.568 4.170 0.003 0.000 0.292 39 I C 0.132 176.429 176.117 0.298 0.000 1.001 39 I CA -1.244 60.241 61.300 0.308 0.000 1.119 39 I CB 1.584 39.700 38.000 0.193 0.000 1.289 39 I HN 0.303 nan 8.210 nan 0.000 0.438 40 R N 4.900 125.599 120.500 0.333 0.000 2.346 40 R HA 0.365 4.707 4.340 0.003 0.000 0.311 40 R C -1.298 175.196 176.300 0.323 0.000 0.983 40 R CA -0.454 55.780 56.100 0.223 0.000 0.880 40 R CB 1.087 31.470 30.300 0.139 0.000 1.100 40 R HN 0.763 nan 8.270 nan 0.000 0.453 41 D N 2.421 122.975 120.400 0.257 0.000 2.689 41 D HA 0.101 4.743 4.640 0.003 0.000 0.255 41 D C 0.886 177.309 176.300 0.204 0.000 1.113 41 D CA -0.795 53.416 54.000 0.352 0.000 1.115 41 D CB 0.411 41.484 40.800 0.455 0.000 1.334 41 D HN 0.503 nan 8.370 nan 0.000 0.621 42 R N -0.320 120.311 120.500 0.219 0.000 2.159 42 R HA -0.145 4.197 4.340 0.003 0.000 0.237 42 R C -0.305 175.980 176.300 -0.025 0.000 1.131 42 R CA 1.518 57.638 56.100 0.033 0.000 0.982 42 R CB -0.446 29.820 30.300 -0.057 0.000 0.868 42 R HN 0.347 nan 8.270 nan 0.000 0.453 43 D N -0.189 120.219 120.400 0.014 0.000 2.379 43 D HA 0.253 4.894 4.640 0.003 0.000 0.208 43 D C 0.751 177.054 176.300 0.003 0.000 1.065 43 D CA 1.073 55.068 54.000 -0.008 0.000 0.848 43 D CB 1.262 42.067 40.800 0.008 0.000 0.949 43 D HN 0.519 nan 8.370 nan 0.000 0.509 44 G N -0.121 108.685 108.800 0.010 0.000 2.332 44 G HA2 0.117 4.078 3.960 0.003 0.000 0.265 44 G HA3 0.117 4.078 3.960 0.003 0.000 0.265 44 G C -1.616 173.272 174.900 -0.021 0.000 1.329 44 G CA -0.856 44.218 45.100 -0.043 0.000 0.949 44 G HN -0.055 nan 8.290 nan 0.000 0.476 45 I N 0.510 121.057 120.570 -0.040 0.000 2.648 45 I HA 0.702 4.873 4.170 0.003 0.000 0.304 45 I C 0.062 176.261 176.117 0.137 0.000 1.009 45 I CA -0.962 60.365 61.300 0.044 0.000 1.114 45 I CB 1.303 39.289 38.000 -0.025 0.000 1.293 45 I HN 0.362 nan 8.210 nan 0.000 0.449 46 V N 3.984 124.005 119.914 0.179 0.000 2.656 46 V HA 0.346 4.467 4.120 0.003 0.000 0.307 46 V C -0.129 175.913 176.094 -0.086 0.000 1.051 46 V CA -0.812 61.510 62.300 0.036 0.000 0.893 46 V CB 1.952 33.831 31.823 0.094 0.000 0.999 46 V HN 0.771 nan 8.190 nan 0.000 0.426 47 Q N 3.941 123.486 119.800 -0.424 0.000 2.296 47 Q HA 0.445 4.787 4.340 0.003 0.000 0.257 47 Q C -1.259 174.452 176.000 -0.481 0.000 0.942 47 Q CA -0.585 54.682 55.803 -0.895 0.000 0.939 47 Q CB 1.061 29.084 28.738 -1.191 0.000 1.198 47 Q HN 0.594 nan 8.270 nan 0.000 0.429 48 I N 4.035 124.361 120.570 -0.407 0.000 2.321 48 I HA 0.273 4.445 4.170 0.003 0.000 0.291 48 I C -0.211 175.812 176.117 -0.156 0.000 0.998 48 I CA -0.325 60.860 61.300 -0.192 0.000 1.227 48 I CB 1.159 39.096 38.000 -0.106 0.000 1.368 48 I HN 0.574 nan 8.210 nan 0.000 0.466 49 T N 5.747 120.241 114.554 -0.100 0.000 2.786 49 T HA 0.641 4.993 4.350 0.003 0.000 0.283 49 T C 0.118 174.732 174.700 -0.143 0.000 0.992 49 T CA -0.507 61.526 62.100 -0.111 0.000 0.954 49 T CB 1.593 70.465 68.868 0.007 0.000 0.934 49 T HN 0.672 nan 8.240 nan 0.000 0.440 50 A N 5.521 128.207 122.820 -0.223 0.000 2.802 50 A HA 0.651 4.973 4.320 0.003 0.000 0.344 50 A C -2.866 174.706 177.584 -0.021 0.000 1.215 50 A CA -1.726 50.268 52.037 -0.071 0.000 0.821 50 A CB 0.201 19.210 19.000 0.015 0.000 1.099 50 A HN 0.432 nan 8.150 nan 0.000 0.479 51 P HA 0.138 nan 4.420 nan 0.000 0.276 51 P C 0.809 178.024 177.300 -0.142 0.000 1.235 51 P CA -0.261 62.800 63.100 -0.066 0.000 0.772 51 P CB 1.113 32.771 31.700 -0.070 0.000 0.871 52 K N 3.455 123.682 120.400 -0.289 0.000 2.074 52 K HA -0.203 4.119 4.320 0.003 0.000 0.209 52 K C 1.120 177.445 176.600 -0.458 0.000 1.048 52 K CA 1.698 57.507 56.287 -0.797 0.000 0.926 52 K CB -0.057 31.936 32.500 -0.844 0.000 0.713 52 K HN 0.293 nan 8.250 nan 0.000 0.444 53 K N -0.039 120.207 120.400 -0.256 0.000 2.486 53 K HA -0.026 4.295 4.320 0.003 0.000 0.194 53 K C 1.159 177.684 176.600 -0.126 0.000 1.033 53 K CA 0.670 56.856 56.287 -0.170 0.000 1.004 53 K CB 0.274 32.706 32.500 -0.113 0.000 0.798 53 K HN 0.122 nan 8.250 nan 0.000 0.495 54 K N 0.581 120.908 120.400 -0.122 0.000 2.374 54 K HA 0.081 4.402 4.320 0.003 0.000 0.202 54 K C 0.078 176.641 176.600 -0.062 0.000 1.040 54 K CA 0.065 56.307 56.287 -0.074 0.000 1.085 54 K CB 1.241 33.709 32.500 -0.052 0.000 0.873 54 K HN -0.023 nan 8.250 nan 0.000 0.539 55 V N -2.151 117.713 119.914 -0.082 0.000 3.001 55 V HA 0.384 4.506 4.120 0.003 0.000 0.314 55 V C -0.513 175.554 176.094 -0.045 0.000 1.099 55 V CA -1.300 60.977 62.300 -0.038 0.000 0.989 55 V CB 2.096 33.930 31.823 0.019 0.000 1.040 55 V HN -0.015 nan 8.190 nan 0.000 0.434 56 D N 2.868 123.262 120.400 -0.009 0.000 2.488 56 D HA 0.155 4.797 4.640 0.003 0.000 0.238 56 D C -1.710 174.605 176.300 0.025 0.000 1.138 56 D CA -0.853 53.146 54.000 -0.002 0.000 0.873 56 D CB 2.076 42.881 40.800 0.010 0.000 1.183 56 D HN 0.427 nan 8.370 nan 0.000 0.458 57 P HA -0.104 nan 4.420 nan 0.000 0.218 57 P C 0.846 178.211 177.300 0.108 0.000 1.149 57 P CA 0.927 64.061 63.100 0.056 0.000 0.817 57 P CB 0.365 32.075 31.700 0.017 0.000 0.785 58 E N -1.007 119.231 120.200 0.063 0.000 2.150 58 E HA -0.111 4.241 4.350 0.003 0.000 0.193 58 E C 1.734 178.369 176.600 0.059 0.000 0.985 58 E CA 0.469 56.901 56.400 0.053 0.000 0.814 58 E CB -1.110 28.608 29.700 0.029 0.000 0.752 58 E HN 0.028 nan 8.360 nan 0.000 0.466 59 L N -0.249 121.015 121.223 0.069 0.000 2.017 59 L HA -0.096 4.246 4.340 0.003 0.000 0.208 59 L C 1.955 178.884 176.870 0.099 0.000 1.073 59 L CA 1.588 56.467 54.840 0.066 0.000 0.745 59 L CB -1.056 41.041 42.059 0.062 0.000 0.894 59 L HN 0.162 nan 8.230 nan 0.000 0.432 60 F N 1.310 121.239 119.950 -0.036 0.000 2.120 60 F HA -0.270 4.258 4.527 0.003 0.000 0.300 60 F C 2.416 178.197 175.800 -0.032 0.000 1.095 60 F CA 2.257 60.232 58.000 -0.042 0.000 1.249 60 F CB -0.209 38.766 39.000 -0.042 0.000 0.995 60 F HN 0.303 nan 8.300 nan 0.000 0.480 61 K N -0.747 119.686 120.400 0.056 0.000 2.361 61 K HA -0.011 4.311 4.320 0.003 0.000 0.196 61 K C 1.869 178.438 176.600 -0.052 0.000 1.039 61 K CA 0.937 57.204 56.287 -0.033 0.000 1.001 61 K CB -0.516 32.000 32.500 0.026 0.000 0.795 61 K HN 0.349 nan 8.250 nan 0.000 0.495 62 L N 1.987 123.192 121.223 -0.030 0.000 2.072 62 L HA 0.033 4.374 4.340 0.003 0.000 0.205 62 L C 2.030 178.870 176.870 -0.051 0.000 1.079 62 L CA 1.228 56.050 54.840 -0.030 0.000 0.752 62 L CB -0.271 41.780 42.059 -0.012 0.000 0.906 62 L HN 0.119 nan 8.230 nan 0.000 0.436 63 I N 0.791 121.316 120.570 -0.076 0.000 2.145 63 I HA -0.257 3.914 4.170 0.003 0.000 0.244 63 I C -0.379 175.693 176.117 -0.075 0.000 1.075 63 I CA 1.701 62.953 61.300 -0.079 0.000 1.332 63 I CB -1.634 36.297 38.000 -0.115 0.000 1.033 63 I HN 0.307 nan 8.210 nan 0.000 0.410 64 P HA -0.150 nan 4.420 nan 0.000 0.225 64 P C 1.013 178.284 177.300 -0.048 0.000 1.148 64 P CA 1.436 64.487 63.100 -0.081 0.000 0.779 64 P CB -0.153 31.482 31.700 -0.108 0.000 0.780 65 K N -0.781 119.593 120.400 -0.043 0.000 2.418 65 K HA 0.087 4.408 4.320 0.003 0.000 0.195 65 K C 0.956 177.546 176.600 -0.017 0.000 1.035 65 K CA 0.062 56.333 56.287 -0.027 0.000 1.003 65 K CB -0.192 32.293 32.500 -0.025 0.000 0.793 65 K HN 0.218 nan 8.250 nan 0.000 0.494 66 L N 2.247 123.462 121.223 -0.014 0.000 2.426 66 L HA 0.099 4.441 4.340 0.003 0.000 0.271 66 L C 0.541 177.416 176.870 0.008 0.000 1.169 66 L CA -0.046 54.794 54.840 -0.001 0.000 0.836 66 L CB 0.313 42.377 42.059 0.009 0.000 1.112 66 L HN 0.062 nan 8.230 nan 0.000 0.465 67 R N 1.302 121.812 120.500 0.017 0.000 2.778 67 R HA 0.288 4.630 4.340 0.003 0.000 0.277 67 R C -0.424 175.903 176.300 0.044 0.000 0.977 67 R CA -0.841 55.272 56.100 0.021 0.000 0.950 67 R CB 1.942 32.253 30.300 0.018 0.000 1.165 67 R HN 0.631 nan 8.270 nan 0.000 0.474 68 S N 1.906 117.626 115.700 0.032 0.000 2.702 68 S HA -0.107 4.365 4.470 0.003 0.000 0.314 68 S C 0.401 175.071 174.600 0.117 0.000 1.244 68 S CA 0.665 58.895 58.200 0.051 0.000 1.058 68 S CB 0.058 63.255 63.200 -0.005 0.000 0.783 68 S HN 0.626 nan 8.310 nan 0.000 0.503 69 E N 0.782 121.104 120.200 0.203 0.000 3.916 69 E HA -0.165 4.186 4.350 0.003 0.000 0.331 69 E C -0.468 176.299 176.600 0.279 0.000 0.729 69 E CA 1.191 57.792 56.400 0.335 0.000 1.222 69 E CB -2.019 27.862 29.700 0.302 0.000 1.633 69 E HN 0.818 nan 8.360 nan 0.000 0.437 70 D N 0.525 121.006 120.400 0.135 0.000 2.472 70 D HA 0.116 4.758 4.640 0.003 0.000 0.237 70 D C 0.304 176.558 176.300 -0.076 0.000 1.141 70 D CA 0.259 54.277 54.000 0.030 0.000 0.875 70 D CB 0.773 41.578 40.800 0.008 0.000 1.192 70 D HN -0.168 nan 8.370 nan 0.000 0.450 71 V N 3.051 122.826 119.914 -0.231 0.000 2.406 71 V HA 0.347 4.469 4.120 0.003 0.000 0.272 71 V C 0.500 176.411 176.094 -0.304 0.000 1.043 71 V CA -0.420 61.603 62.300 -0.461 0.000 0.915 71 V CB 1.171 32.615 31.823 -0.631 0.000 0.988 71 V HN 0.396 nan 8.190 nan 0.000 0.466 72 V N 2.370 122.130 119.914 -0.257 0.000 3.130 72 V HA 1.074 5.195 4.120 0.003 0.000 0.310 72 V C -0.380 175.618 176.094 -0.161 0.000 1.158 72 V CA -0.865 61.330 62.300 -0.175 0.000 1.029 72 V CB 2.057 33.831 31.823 -0.081 0.000 1.057 72 V HN 1.067 nan 8.190 nan 0.000 0.436 73 A N 1.771 124.516 122.820 -0.125 0.000 2.393 73 A HA 0.924 5.246 4.320 0.003 0.000 0.306 73 A C -1.111 176.471 177.584 -0.004 0.000 1.050 73 A CA -0.679 51.325 52.037 -0.054 0.000 0.724 73 A CB 2.029 21.009 19.000 -0.033 0.000 1.248 73 A HN 1.517 nan 8.150 nan 0.000 0.424 74 V N 1.745 121.672 119.914 0.022 0.000 2.588 74 V HA 0.483 4.605 4.120 0.003 0.000 0.304 74 V C -0.238 175.879 176.094 0.039 0.000 1.042 74 V CA -0.493 61.822 62.300 0.026 0.000 0.877 74 V CB 1.722 33.558 31.823 0.021 0.000 0.996 74 V HN 0.982 nan 8.190 nan 0.000 0.425 75 E N 2.736 122.957 120.200 0.036 0.000 2.171 75 E HA 0.749 5.101 4.350 0.003 0.000 0.271 75 E C -0.113 176.502 176.600 0.025 0.000 0.916 75 E CA -0.175 56.246 56.400 0.035 0.000 0.774 75 E CB 1.909 31.630 29.700 0.035 0.000 1.128 75 E HN 0.917 nan 8.360 nan 0.000 0.403 76 G N 1.559 110.373 108.800 0.024 0.000 2.554 76 G HA2 0.339 4.301 3.960 0.003 0.000 0.306 76 G HA3 0.339 4.301 3.960 0.003 0.000 0.306 76 G C -1.491 173.418 174.900 0.015 0.000 1.320 76 G CA -0.572 44.539 45.100 0.018 0.000 0.800 76 G HN 0.401 nan 8.290 nan 0.000 0.481 77 V N 0.523 120.447 119.914 0.016 0.000 2.435 77 V HA 0.462 4.584 4.120 0.003 0.000 0.290 77 V C 0.404 176.515 176.094 0.028 0.000 1.030 77 V CA -0.661 61.649 62.300 0.016 0.000 0.881 77 V CB 1.421 33.255 31.823 0.017 0.000 0.983 77 V HN 0.579 nan 8.190 nan 0.000 0.445 78 V N 5.065 124.991 119.914 0.020 0.000 2.572 78 V HA 0.154 4.276 4.120 0.003 0.000 0.291 78 V C 0.506 176.659 176.094 0.099 0.000 1.039 78 V CA 0.039 62.362 62.300 0.039 0.000 1.055 78 V CB 0.736 32.542 31.823 -0.028 0.000 0.969 78 V HN 0.952 nan 8.190 nan 0.000 0.482 79 N N 4.504 123.277 118.700 0.121 0.000 2.576 79 N HA 0.349 5.091 4.740 0.003 0.000 0.269 79 N C -1.144 174.465 175.510 0.165 0.000 1.058 79 N CA -0.518 52.618 53.050 0.144 0.000 0.860 79 N CB 0.761 39.301 38.487 0.089 0.000 1.249 79 N HN 0.472 nan 8.380 nan 0.000 0.525 80 F N 1.859 121.876 119.950 0.113 0.000 2.504 80 F HA 0.186 4.715 4.527 0.003 0.000 0.369 80 F C 1.224 177.084 175.800 0.100 0.000 1.082 80 F CA 0.614 58.699 58.000 0.142 0.000 1.216 80 F CB 1.438 40.494 39.000 0.094 0.000 1.108 80 F HN 0.206 nan 8.300 nan 0.000 0.554 81 T N 4.863 119.530 114.554 0.188 0.000 3.012 81 T HA 0.309 4.661 4.350 0.003 0.000 0.330 81 T C -2.250 172.509 174.700 0.099 0.000 1.321 81 T CA -1.620 60.558 62.100 0.130 0.000 1.067 81 T CB 1.781 70.702 68.868 0.088 0.000 1.235 81 T HN 0.180 nan 8.240 nan 0.000 0.479 82 P HA 0.069 nan 4.420 nan 0.000 0.222 82 P C 0.945 178.276 177.300 0.052 0.000 1.147 82 P CA 0.851 63.994 63.100 0.072 0.000 0.790 82 P CB 0.115 31.853 31.700 0.064 0.000 0.780 83 K N -0.504 119.927 120.400 0.052 0.000 2.442 83 K HA 0.098 4.420 4.320 0.003 0.000 0.198 83 K C 0.859 177.477 176.600 0.029 0.000 1.042 83 K CA 0.260 56.574 56.287 0.045 0.000 0.958 83 K CB -0.172 32.365 32.500 0.063 0.000 0.766 83 K HN 0.093 nan 8.250 nan 0.000 0.474 84 A N 1.334 124.161 122.820 0.013 0.000 2.260 84 A HA 0.159 4.481 4.320 0.003 0.000 0.308 84 A C 0.623 178.202 177.584 -0.008 0.000 1.254 84 A CA -0.449 51.572 52.037 -0.026 0.000 0.874 84 A CB 0.698 19.630 19.000 -0.113 0.000 1.153 84 A HN 0.087 nan 8.150 nan 0.000 0.527 85 K N 1.458 121.886 120.400 0.047 0.000 2.097 85 K HA -0.193 4.129 4.320 0.003 0.000 0.214 85 K C 0.609 177.211 176.600 0.002 0.000 1.052 85 K CA 2.050 58.364 56.287 0.045 0.000 0.932 85 K CB -0.280 32.286 32.500 0.110 0.000 0.716 85 K HN 0.765 nan 8.250 nan 0.000 0.455 86 L N -1.406 119.787 121.223 -0.051 0.000 2.965 86 L HA 0.261 4.602 4.340 0.003 0.000 0.254 86 L C 0.957 177.775 176.870 -0.087 0.000 1.220 86 L CA 0.162 54.954 54.840 -0.080 0.000 1.023 86 L CB 0.944 42.923 42.059 -0.133 0.000 1.355 86 L HN 0.509 nan 8.230 nan 0.000 0.545 87 G N 1.293 110.060 108.800 -0.056 0.000 2.284 87 G HA2 -0.309 3.652 3.960 0.003 0.000 0.230 87 G HA3 -0.309 3.652 3.960 0.003 0.000 0.230 87 G C 0.075 174.903 174.900 -0.119 0.000 1.021 87 G CA 0.254 45.381 45.100 0.045 0.000 0.619 87 G HN 0.370 nan 8.290 nan 0.000 0.510 88 F N 0.443 120.133 119.950 -0.433 0.000 2.668 88 F HA 0.832 5.361 4.527 0.003 0.000 0.309 88 F C -0.741 174.869 175.800 -0.318 0.000 1.117 88 F CA -0.761 56.876 58.000 -0.605 0.000 0.951 88 F CB 0.993 39.175 39.000 -1.363 0.000 1.323 88 F HN 0.414 nan 8.300 nan 0.000 0.451 89 E N 1.865 121.997 120.200 -0.113 0.000 2.410 89 E HA 0.715 5.067 4.350 0.003 0.000 0.269 89 E C -1.724 174.916 176.600 0.067 0.000 0.937 89 E CA -1.088 55.226 56.400 -0.143 0.000 0.793 89 E CB 3.152 32.784 29.700 -0.113 0.000 1.314 89 E HN 0.721 nan 8.360 nan 0.000 0.447 90 I N 1.627 122.205 120.570 0.013 0.000 2.378 90 I HA 0.228 4.400 4.170 0.003 0.000 0.291 90 I C -0.518 175.600 176.117 0.001 0.000 0.992 90 I CA -0.941 60.385 61.300 0.044 0.000 1.154 90 I CB 1.396 39.433 38.000 0.063 0.000 1.315 90 I HN 0.344 nan 8.210 nan 0.000 0.448 91 L N 8.575 129.804 121.223 0.011 0.000 2.261 91 L HA 0.382 4.724 4.340 0.003 0.000 0.289 91 L C -2.235 174.635 176.870 0.001 0.000 1.059 91 L CA -1.784 53.055 54.840 -0.001 0.000 0.816 91 L CB 0.313 42.374 42.059 0.004 0.000 1.191 91 L HN 0.263 nan 8.230 nan 0.000 0.431 92 P HA 0.183 nan 4.420 nan 0.000 0.279 92 P C -0.268 177.036 177.300 0.007 0.000 1.239 92 P CA -0.287 62.815 63.100 0.003 0.000 0.789 92 P CB 1.478 33.178 31.700 -0.000 0.000 0.933 93 E N 0.899 121.105 120.200 0.011 0.000 2.364 93 E HA 0.122 4.474 4.350 0.003 0.000 0.203 93 E C -0.040 176.568 176.600 0.013 0.000 0.888 93 E CA 0.347 56.754 56.400 0.010 0.000 0.989 93 E CB 0.433 30.139 29.700 0.010 0.000 0.985 93 E HN 0.432 nan 8.360 nan 0.000 0.499 94 K N 1.032 121.442 120.400 0.016 0.000 2.513 94 K HA 0.499 4.821 4.320 0.003 0.000 0.251 94 K C -1.223 175.388 176.600 0.017 0.000 0.939 94 K CA -0.329 55.969 56.287 0.019 0.000 0.793 94 K CB 2.586 35.101 32.500 0.024 0.000 1.241 94 K HN -0.100 nan 8.250 nan 0.000 0.431 95 I N 2.832 123.409 120.570 0.011 0.000 2.447 95 I HA 0.338 4.509 4.170 0.003 0.000 0.287 95 I C -0.800 175.311 176.117 -0.008 0.000 1.023 95 I CA -1.199 60.101 61.300 0.001 0.000 1.083 95 I CB 2.025 40.023 38.000 -0.003 0.000 1.245 95 I HN 0.188 nan 8.210 nan 0.000 0.434 96 V N 6.890 126.790 119.914 -0.023 0.000 2.448 96 V HA 0.332 4.454 4.120 0.003 0.000 0.295 96 V C 0.015 176.050 176.094 -0.097 0.000 1.025 96 V CA -0.765 61.507 62.300 -0.048 0.000 0.859 96 V CB 2.245 34.046 31.823 -0.037 0.000 0.988 96 V HN 0.378 nan 8.190 nan 0.000 0.431 97 V N 6.687 126.547 119.914 -0.089 0.000 2.408 97 V HA 0.227 4.349 4.120 0.003 0.000 0.267 97 V C 0.965 176.967 176.094 -0.153 0.000 1.047 97 V CA 0.050 62.284 62.300 -0.110 0.000 0.937 97 V CB 0.997 32.778 31.823 -0.071 0.000 0.999 97 V HN 0.751 nan 8.190 nan 0.000 0.472 98 L N 3.317 124.406 121.223 -0.224 0.000 2.202 98 L HA 0.258 4.600 4.340 0.003 0.000 0.205 98 L C 0.808 177.565 176.870 -0.189 0.000 1.083 98 L CA 0.768 55.442 54.840 -0.276 0.000 0.790 98 L CB 0.086 41.888 42.059 -0.427 0.000 0.942 98 L HN 0.771 nan 8.230 nan 0.000 0.452 99 N N -0.715 117.885 118.700 -0.167 0.000 2.554 99 N HA 0.232 4.974 4.740 0.003 0.000 0.271 99 N C -1.181 174.282 175.510 -0.079 0.000 1.081 99 N CA -0.496 52.486 53.050 -0.112 0.000 0.994 99 N CB 1.280 39.696 38.487 -0.118 0.000 1.641 99 N HN -0.106 nan 8.380 nan 0.000 0.511 100 R N 1.730 122.206 120.500 -0.039 0.000 2.297 100 R HA 0.721 5.062 4.340 0.003 0.000 0.308 100 R C -0.302 176.011 176.300 0.022 0.000 1.029 100 R CA -0.701 55.393 56.100 -0.011 0.000 0.929 100 R CB 1.325 31.619 30.300 -0.009 0.000 1.046 100 R HN 0.538 nan 8.270 nan 0.000 0.461 101 A N 2.811 125.661 122.820 0.051 0.000 2.354 101 A HA 0.156 4.477 4.320 0.003 0.000 0.269 101 A C -0.026 177.597 177.584 0.065 0.000 1.109 101 A CA -0.408 51.681 52.037 0.086 0.000 0.800 101 A CB 0.387 19.467 19.000 0.133 0.000 1.045 101 A HN 0.759 nan 8.150 nan 0.000 0.489 102 E N -0.191 120.051 120.200 0.071 0.000 2.392 102 E HA 0.241 4.592 4.350 0.003 0.000 0.256 102 E C 0.500 177.134 176.600 0.057 0.000 1.145 102 E CA 0.257 56.690 56.400 0.056 0.000 0.929 102 E CB 0.830 30.564 29.700 0.057 0.000 0.998 102 E HN 0.680 nan 8.360 nan 0.000 0.442 103 T N 0.300 114.879 114.554 0.042 0.000 2.975 103 T HA 0.199 4.551 4.350 0.003 0.000 0.257 103 T C -2.172 172.543 174.700 0.025 0.000 1.003 103 T CA -0.593 61.527 62.100 0.032 0.000 0.932 103 T CB 0.125 69.005 68.868 0.021 0.000 1.087 103 T HN 0.189 nan 8.240 nan 0.000 0.512 104 P HA 0.490 nan 4.420 nan 0.000 0.295 104 P C -0.766 176.555 177.300 0.035 0.000 1.354 104 P CA -0.430 62.684 63.100 0.023 0.000 0.814 104 P CB 0.823 32.535 31.700 0.021 0.000 0.935 105 L N 5.268 126.510 121.223 0.031 0.000 2.439 105 L HA 0.165 4.507 4.340 0.003 0.000 0.269 105 L C -0.791 176.091 176.870 0.020 0.000 1.179 105 L CA -1.381 53.482 54.840 0.039 0.000 0.828 105 L CB 0.343 42.420 42.059 0.030 0.000 1.106 105 L HN 0.296 nan 8.230 nan 0.000 0.467 106 P HA 0.006 nan 4.420 nan 0.000 0.218 106 P C -0.282 176.993 177.300 -0.043 0.000 1.149 106 P CA 1.141 64.236 63.100 -0.009 0.000 0.817 106 P CB 0.305 31.988 31.700 -0.028 0.000 0.785 107 L N -1.794 119.389 121.223 -0.067 0.000 2.376 107 L HA 0.406 4.748 4.340 0.003 0.000 0.258 107 L C -0.575 176.267 176.870 -0.046 0.000 1.013 107 L CA -1.155 53.644 54.840 -0.069 0.000 0.822 107 L CB 2.041 44.031 42.059 -0.114 0.000 1.388 107 L HN -0.322 nan 8.230 nan 0.000 0.413 108 D N 1.854 122.233 120.400 -0.034 0.000 2.380 108 D HA 0.253 4.894 4.640 0.003 0.000 0.230 108 D C -1.909 174.392 176.300 0.001 0.000 1.154 108 D CA -1.900 52.088 54.000 -0.019 0.000 0.859 108 D CB 1.555 42.343 40.800 -0.020 0.000 1.045 108 D HN 0.119 nan 8.370 nan 0.000 0.495 109 P HA -0.033 nan 4.420 nan 0.000 0.237 109 P C 1.077 178.507 177.300 0.218 0.000 1.178 109 P CA 0.780 63.936 63.100 0.094 0.000 0.766 109 P CB 0.118 31.899 31.700 0.136 0.000 0.876 110 T N -5.407 109.237 114.554 0.150 0.000 3.067 110 T HA 0.227 4.579 4.350 0.003 0.000 0.261 110 T C 1.748 176.525 174.700 0.129 0.000 1.110 110 T CA 0.798 63.026 62.100 0.214 0.000 1.113 110 T CB -0.902 67.965 68.868 -0.001 0.000 0.917 110 T HN 0.197 nan 8.240 nan 0.000 0.499 111 G N 1.587 110.423 108.800 0.060 0.000 2.205 111 G HA2 -0.350 3.612 3.960 0.003 0.000 0.261 111 G HA3 -0.350 3.612 3.960 0.003 0.000 0.261 111 G C 0.931 175.836 174.900 0.010 0.000 0.980 111 G CA 0.662 45.778 45.100 0.026 0.000 0.632 111 G HN 0.572 nan 8.290 nan 0.000 0.533 112 K N -0.291 120.113 120.400 0.006 0.000 1.991 112 K HA 0.066 4.387 4.320 0.003 0.000 0.212 112 K C 1.195 177.787 176.600 -0.013 0.000 1.049 112 K CA 1.547 57.829 56.287 -0.008 0.000 0.932 112 K CB -0.113 32.374 32.500 -0.022 0.000 0.717 112 K HN 0.310 nan 8.250 nan 0.000 0.441 113 V N 4.086 123.990 119.914 -0.016 0.000 2.372 113 V HA 0.039 4.161 4.120 0.003 0.000 0.261 113 V C -0.073 176.012 176.094 -0.016 0.000 1.055 113 V CA -0.468 61.822 62.300 -0.017 0.000 0.930 113 V CB 0.406 32.218 31.823 -0.019 0.000 1.031 113 V HN 0.242 nan 8.190 nan 0.000 0.479 114 K N 4.172 124.564 120.400 -0.014 0.000 2.185 114 K HA 0.814 5.136 4.320 0.003 0.000 0.271 114 K C -0.168 176.422 176.600 -0.017 0.000 1.013 114 K CA -0.406 55.872 56.287 -0.016 0.000 0.943 114 K CB 1.541 34.033 32.500 -0.014 0.000 0.998 114 K HN 0.564 nan 8.250 nan 0.000 0.468 115 A N 1.982 124.789 122.820 -0.021 0.000 2.354 115 A HA 0.337 4.658 4.320 0.003 0.000 0.321 115 A C -0.508 177.065 177.584 -0.017 0.000 1.125 115 A CA -0.918 51.107 52.037 -0.020 0.000 0.799 115 A CB 0.723 19.706 19.000 -0.028 0.000 1.293 115 A HN 0.741 nan 8.150 nan 0.000 0.452 116 E N 0.279 120.471 120.200 -0.012 0.000 2.408 116 E HA 0.032 4.383 4.350 0.003 0.000 0.259 116 E C 0.960 177.555 176.600 -0.009 0.000 1.110 116 E CA -0.344 56.052 56.400 -0.007 0.000 0.929 116 E CB 0.674 30.373 29.700 -0.000 0.000 0.971 116 E HN 0.616 nan 8.360 nan 0.000 0.438 117 L N 2.350 123.570 121.223 -0.004 0.000 2.042 117 L HA -0.230 4.112 4.340 0.003 0.000 0.210 117 L C 1.409 178.280 176.870 0.002 0.000 1.076 117 L CA 2.045 56.883 54.840 -0.003 0.000 0.749 117 L CB -0.463 41.599 42.059 0.005 0.000 0.893 117 L HN 0.424 nan 8.230 nan 0.000 0.432 118 D N -1.038 119.368 120.400 0.011 0.000 2.116 118 D HA -0.182 4.460 4.640 0.003 0.000 0.193 118 D C 2.103 178.411 176.300 0.013 0.000 0.998 118 D CA 1.955 55.967 54.000 0.020 0.000 0.836 118 D CB -0.312 40.503 40.800 0.024 0.000 0.951 118 D HN 0.398 nan 8.370 nan 0.000 0.449 119 T N 0.276 114.831 114.554 0.002 0.000 2.821 119 T HA -0.080 4.271 4.350 0.003 0.000 0.267 119 T C 1.964 176.645 174.700 -0.031 0.000 1.046 119 T CA 0.855 62.950 62.100 -0.008 0.000 1.139 119 T CB -0.001 68.858 68.868 -0.014 0.000 0.871 119 T HN 0.156 nan 8.240 nan 0.000 0.454 120 R N 0.514 120.992 120.500 -0.038 0.000 2.075 120 R HA 0.117 4.459 4.340 0.003 0.000 0.232 120 R C 2.428 178.684 176.300 -0.073 0.000 1.126 120 R CA 0.939 56.998 56.100 -0.067 0.000 0.963 120 R CB -0.476 29.791 30.300 -0.055 0.000 0.858 120 R HN 0.350 nan 8.270 nan 0.000 0.435 121 L N 0.577 121.779 121.223 -0.035 0.000 2.093 121 L HA -0.147 4.195 4.340 0.003 0.000 0.208 121 L C 1.544 178.430 176.870 0.027 0.000 1.085 121 L CA 0.959 55.784 54.840 -0.024 0.000 0.755 121 L CB -0.397 41.671 42.059 0.016 0.000 0.904 121 L HN 0.088 nan 8.230 nan 0.000 0.435 122 D N 0.152 120.576 120.400 0.040 0.000 2.263 122 D HA -0.104 4.537 4.640 0.003 0.000 0.208 122 D C 0.796 177.148 176.300 0.088 0.000 0.971 122 D CA 1.033 55.082 54.000 0.081 0.000 0.867 122 D CB -0.058 40.779 40.800 0.061 0.000 0.929 122 D HN 0.316 nan 8.370 nan 0.000 0.492 123 N N 0.580 119.266 118.700 -0.024 0.000 2.644 123 N HA 0.101 4.842 4.740 0.003 0.000 0.313 123 N C 0.905 176.201 175.510 -0.357 0.000 1.863 123 N CA -0.236 52.699 53.050 -0.192 0.000 0.918 123 N CB 1.080 39.391 38.487 -0.294 0.000 1.320 123 N HN -0.069 nan 8.380 nan 0.000 0.490 124 R N 0.463 120.882 120.500 -0.134 0.000 2.105 124 R HA -0.095 4.247 4.340 0.003 0.000 0.239 124 R C 1.772 177.948 176.300 -0.207 0.000 1.135 124 R CA 1.126 57.097 56.100 -0.216 0.000 0.967 124 R CB -0.574 29.503 30.300 -0.372 0.000 0.861 124 R HN 0.435 nan 8.270 nan 0.000 0.442 125 F N -0.877 119.045 119.950 -0.048 0.000 2.202 125 F HA -0.140 4.388 4.527 0.003 0.000 0.301 125 F C 2.012 177.757 175.800 -0.092 0.000 1.082 125 F CA 0.884 58.852 58.000 -0.053 0.000 1.313 125 F CB -0.568 38.443 39.000 0.018 0.000 1.024 125 F HN -0.189 nan 8.300 nan 0.000 0.495 126 M N 0.769 119.818 119.600 -0.919 0.000 2.193 126 M HA -0.098 4.384 4.480 0.003 0.000 0.265 126 M C 1.782 177.895 176.300 -0.311 0.000 1.071 126 M CA 1.465 56.436 55.300 -0.548 0.000 1.140 126 M CB -1.148 31.088 32.600 -0.607 0.000 1.369 126 M HN 0.241 nan 8.290 nan 0.000 0.423 127 D N 0.730 120.950 120.400 -0.299 0.000 2.123 127 D HA -0.142 4.499 4.640 0.003 0.000 0.196 127 D C 1.851 178.068 176.300 -0.138 0.000 0.992 127 D CA 1.100 54.991 54.000 -0.182 0.000 0.833 127 D CB 0.010 40.714 40.800 -0.161 0.000 0.954 127 D HN 0.154 nan 8.370 nan 0.000 0.455 128 L N 0.199 121.326 121.223 -0.160 0.000 2.456 128 L HA 0.045 4.386 4.340 0.003 0.000 0.224 128 L C 2.181 178.966 176.870 -0.142 0.000 1.148 128 L CA 0.823 55.588 54.840 -0.124 0.000 0.825 128 L CB -0.164 41.802 42.059 -0.153 0.000 0.937 128 L HN -0.017 nan 8.230 nan 0.000 0.450 129 R N -0.720 119.672 120.500 -0.180 0.000 2.280 129 R HA 0.011 4.353 4.340 0.003 0.000 0.207 129 R C 0.445 176.669 176.300 -0.127 0.000 1.043 129 R CA 0.229 56.209 56.100 -0.200 0.000 1.006 129 R CB -0.119 30.047 30.300 -0.224 0.000 0.885 129 R HN 0.283 nan 8.270 nan 0.000 0.467 130 R N 0.895 121.338 120.500 -0.095 0.000 2.298 130 R HA 0.082 4.424 4.340 0.003 0.000 0.310 130 R C -1.823 174.427 176.300 -0.082 0.000 1.068 130 R CA -1.739 54.318 56.100 -0.072 0.000 0.957 130 R CB 0.640 30.912 30.300 -0.047 0.000 1.003 130 R HN -0.110 nan 8.270 nan 0.000 0.454 131 P HA -0.243 nan 4.420 nan 0.000 0.216 131 P C 0.697 177.955 177.300 -0.070 0.000 1.150 131 P CA 1.273 64.314 63.100 -0.098 0.000 0.843 131 P CB 0.244 31.871 31.700 -0.123 0.000 0.787 132 E N -0.526 119.636 120.200 -0.063 0.000 2.204 132 E HA -0.075 4.276 4.350 0.003 0.000 0.194 132 E C 1.905 178.471 176.600 -0.056 0.000 0.989 132 E CA 1.065 57.428 56.400 -0.060 0.000 0.824 132 E CB -1.327 28.339 29.700 -0.056 0.000 0.756 132 E HN 0.153 nan 8.360 nan 0.000 0.477 133 V N 1.406 121.302 119.914 -0.030 0.000 2.379 133 V HA -0.175 3.947 4.120 0.003 0.000 0.243 133 V C 2.486 178.638 176.094 0.097 0.000 1.035 133 V CA 1.584 63.899 62.300 0.026 0.000 1.035 133 V CB -0.519 31.326 31.823 0.037 0.000 0.673 133 V HN 0.167 nan 8.190 nan 0.000 0.457 134 M N 1.618 121.244 119.600 0.043 0.000 2.106 134 M HA -0.150 4.332 4.480 0.003 0.000 0.259 134 M C 2.021 178.343 176.300 0.037 0.000 1.068 134 M CA 2.274 57.605 55.300 0.052 0.000 1.100 134 M CB -0.798 31.788 32.600 -0.024 0.000 1.351 134 M HN 0.257 nan 8.290 nan 0.000 0.404 135 A N 0.099 122.905 122.820 -0.023 0.000 1.908 135 A HA -0.153 4.169 4.320 0.003 0.000 0.218 135 A C 2.220 179.749 177.584 -0.092 0.000 1.181 135 A CA 2.095 54.100 52.037 -0.054 0.000 0.627 135 A CB -1.153 17.805 19.000 -0.070 0.000 0.818 135 A HN 0.638 nan 8.150 nan 0.000 0.445 136 I N -1.899 118.575 120.570 -0.161 0.000 2.226 136 I HA -0.255 3.917 4.170 0.003 0.000 0.245 136 I C 2.149 178.012 176.117 -0.422 0.000 1.100 136 I CA 1.474 62.564 61.300 -0.351 0.000 1.374 136 I CB -0.354 37.319 38.000 -0.545 0.000 1.057 136 I HN 0.335 nan 8.210 nan 0.000 0.413 137 F N 0.816 120.726 119.950 -0.067 0.000 2.367 137 F HA -0.051 4.477 4.527 0.003 0.000 0.298 137 F C 2.394 178.170 175.800 -0.041 0.000 1.094 137 F CA 0.851 58.813 58.000 -0.063 0.000 1.409 137 F CB -0.334 38.614 39.000 -0.086 0.000 1.064 137 F HN -0.144 nan 8.300 nan 0.000 0.528 138 K N 0.528 120.980 120.400 0.088 0.000 2.057 138 K HA -0.131 4.191 4.320 0.003 0.000 0.207 138 K C 1.996 178.633 176.600 0.063 0.000 1.049 138 K CA 1.435 57.760 56.287 0.063 0.000 0.931 138 K CB -0.321 32.197 32.500 0.030 0.000 0.714 138 K HN 0.258 nan 8.250 nan 0.000 0.440 139 I N 0.701 121.277 120.570 0.010 0.000 2.315 139 I HA -0.276 3.896 4.170 0.003 0.000 0.248 139 I C 2.651 178.800 176.117 0.053 0.000 1.117 139 I CA 0.961 62.272 61.300 0.019 0.000 1.404 139 I CB -0.190 37.781 38.000 -0.049 0.000 1.071 139 I HN 0.166 nan 8.210 nan 0.000 0.419 140 R N 0.564 121.072 120.500 0.013 0.000 2.083 140 R HA -0.226 4.115 4.340 0.003 0.000 0.237 140 R C 2.470 178.903 176.300 0.220 0.000 1.137 140 R CA 2.146 58.308 56.100 0.103 0.000 0.951 140 R CB -0.405 29.918 30.300 0.039 0.000 0.851 140 R HN 0.187 nan 8.270 nan 0.000 0.434 141 S N -0.358 115.414 115.700 0.120 0.000 2.370 141 S HA -0.127 4.345 4.470 0.003 0.000 0.226 141 S C 1.933 176.648 174.600 0.193 0.000 1.033 141 S CA 1.763 60.023 58.200 0.101 0.000 1.011 141 S CB -0.249 62.985 63.200 0.055 0.000 0.852 141 S HN 0.516 nan 8.310 nan 0.000 0.457 142 S N 0.558 116.386 115.700 0.213 0.000 2.368 142 S HA -0.072 4.400 4.470 0.003 0.000 0.225 142 S C 1.891 176.653 174.600 0.270 0.000 1.030 142 S CA 1.386 59.776 58.200 0.317 0.000 0.999 142 S CB -0.510 62.889 63.200 0.332 0.000 0.844 142 S HN 0.429 nan 8.310 nan 0.000 0.459 143 V N 1.084 121.131 119.914 0.220 0.000 2.343 143 V HA -0.174 3.948 4.120 0.003 0.000 0.247 143 V C 1.935 178.080 176.094 0.085 0.000 1.051 143 V CA 1.708 64.084 62.300 0.126 0.000 1.036 143 V CB -0.833 31.037 31.823 0.078 0.000 0.654 143 V HN 0.383 nan 8.190 nan 0.000 0.451 144 F N 0.683 120.654 119.950 0.036 0.000 2.095 144 F HA -0.205 4.324 4.527 0.003 0.000 0.298 144 F C 2.466 178.287 175.800 0.034 0.000 1.104 144 F CA 2.323 60.353 58.000 0.050 0.000 1.232 144 F CB -0.479 38.538 39.000 0.028 0.000 0.987 144 F HN 0.071 nan 8.300 nan 0.000 0.475 145 K N 0.419 120.919 120.400 0.167 0.000 2.026 145 K HA -0.154 4.168 4.320 0.003 0.000 0.208 145 K C 2.255 178.782 176.600 -0.122 0.000 1.048 145 K CA 1.329 57.623 56.287 0.012 0.000 0.929 145 K CB -0.379 32.085 32.500 -0.060 0.000 0.713 145 K HN 0.165 nan 8.250 nan 0.000 0.439 146 A N 0.821 123.485 122.820 -0.260 0.000 1.908 146 A HA -0.117 4.205 4.320 0.003 0.000 0.218 146 A C 2.276 179.868 177.584 0.014 0.000 1.181 146 A CA 1.751 53.642 52.037 -0.243 0.000 0.627 146 A CB -0.726 18.106 19.000 -0.281 0.000 0.818 146 A HN 0.198 nan 8.150 nan 0.000 0.445 147 V N -0.032 119.865 119.914 -0.028 0.000 2.261 147 V HA -0.274 3.848 4.120 0.003 0.000 0.246 147 V C 2.671 178.754 176.094 -0.018 0.000 1.047 147 V CA 2.293 64.548 62.300 -0.075 0.000 1.015 147 V CB -0.770 31.018 31.823 -0.057 0.000 0.642 147 V HN 0.538 nan 8.190 nan 0.000 0.446 148 R N -0.185 120.366 120.500 0.086 0.000 2.081 148 R HA -0.172 4.170 4.340 0.003 0.000 0.235 148 R C 2.059 178.419 176.300 0.100 0.000 1.131 148 R CA 1.750 57.920 56.100 0.117 0.000 0.960 148 R CB -0.498 29.939 30.300 0.228 0.000 0.856 148 R HN 0.528 nan 8.270 nan 0.000 0.436 149 D N 0.122 120.558 120.400 0.059 0.000 2.144 149 D HA -0.169 4.473 4.640 0.003 0.000 0.199 149 D C 1.541 177.840 176.300 -0.001 0.000 0.984 149 D CA 0.996 55.027 54.000 0.053 0.000 0.834 149 D CB -0.247 40.565 40.800 0.021 0.000 0.955 149 D HN 0.090 nan 8.370 nan 0.000 0.465 150 F N 0.287 120.064 119.950 -0.289 0.000 2.113 150 F HA -0.126 4.403 4.527 0.003 0.000 0.297 150 F C 2.076 177.718 175.800 -0.263 0.000 1.103 150 F CA 1.165 58.881 58.000 -0.474 0.000 1.248 150 F CB -0.438 38.137 39.000 -0.709 0.000 0.999 150 F HN -0.136 nan 8.300 nan 0.000 0.475 151 F N -0.478 119.420 119.950 -0.087 0.000 2.065 151 F HA -0.329 4.199 4.527 0.003 0.000 0.298 151 F C 2.887 178.730 175.800 0.072 0.000 1.112 151 F CA 1.969 59.884 58.000 -0.142 0.000 1.212 151 F CB -0.934 37.682 39.000 -0.639 0.000 0.975 151 F HN 0.123 nan 8.300 nan 0.000 0.476 152 H N 0.714 119.897 119.070 0.188 0.000 2.319 152 H HA -0.161 4.397 4.556 0.003 0.000 0.299 152 H C 1.876 177.254 175.328 0.082 0.000 1.092 152 H CA 2.066 58.221 56.048 0.178 0.000 1.302 152 H CB -0.122 29.725 29.762 0.141 0.000 1.373 152 H HN 0.373 nan 8.280 nan 0.000 0.497 153 E N 0.014 120.181 120.200 -0.054 0.000 2.265 153 E HA -0.136 4.216 4.350 0.003 0.000 0.196 153 E C 0.977 177.467 176.600 -0.183 0.000 0.996 153 E CA 0.957 57.258 56.400 -0.166 0.000 0.832 153 E CB -0.005 29.563 29.700 -0.219 0.000 0.756 153 E HN 0.537 nan 8.360 nan 0.000 0.491 154 N N -0.806 117.828 118.700 -0.111 0.000 2.251 154 N HA 0.133 4.875 4.740 0.003 0.000 0.217 154 N C 0.230 175.867 175.510 0.211 0.000 1.124 154 N CA 0.415 53.503 53.050 0.063 0.000 0.843 154 N CB 1.498 40.098 38.487 0.188 0.000 1.024 154 N HN 0.170 nan 8.380 nan 0.000 0.501 155 G N -0.021 108.829 108.800 0.083 0.000 2.136 155 G HA2 -0.282 3.679 3.960 0.003 0.000 0.242 155 G HA3 -0.282 3.679 3.960 0.003 0.000 0.242 155 G C -0.236 174.666 174.900 0.004 0.000 0.989 155 G CA -0.336 44.755 45.100 -0.015 0.000 0.682 155 G HN 0.217 nan 8.290 nan 0.000 0.522 156 F N 0.059 120.068 119.950 0.099 0.000 2.384 156 F HA 0.666 5.195 4.527 0.002 0.000 0.338 156 F C 1.120 177.050 175.800 0.217 0.000 1.103 156 F CA -0.797 57.311 58.000 0.180 0.000 1.157 156 F CB 0.935 40.142 39.000 0.345 0.000 1.167 156 F HN -0.022 nan 8.300 nan 0.000 0.529 157 I N 1.979 122.692 120.570 0.239 0.000 2.377 157 I HA 0.190 4.362 4.170 0.003 0.000 0.293 157 I C -0.004 176.080 176.117 -0.054 0.000 0.987 157 I CA -0.741 60.634 61.300 0.125 0.000 1.185 157 I CB 1.556 39.568 38.000 0.020 0.000 1.341 157 I HN 0.566 nan 8.210 nan 0.000 0.455 158 E N 7.105 127.179 120.200 -0.209 0.000 2.316 158 E HA 0.365 4.717 4.350 0.003 0.000 0.275 158 E C -0.918 175.376 176.600 -0.510 0.000 1.029 158 E CA -0.325 55.628 56.400 -0.744 0.000 0.871 158 E CB 0.938 30.259 29.700 -0.632 0.000 1.022 158 E HN 0.532 nan 8.360 nan 0.000 0.418 159 I N 0.861 121.031 120.570 -0.666 0.000 3.108 159 I HA 0.560 4.732 4.170 0.003 0.000 0.312 159 I C -1.277 174.348 176.117 -0.819 0.000 1.095 159 I CA -1.126 59.875 61.300 -0.498 0.000 1.000 159 I CB 2.041 39.899 38.000 -0.237 0.000 1.229 159 I HN 0.477 nan 8.210 nan 0.000 0.454 160 H N 0.862 119.875 119.070 -0.096 0.000 2.924 160 H HA 0.541 5.099 4.556 0.003 0.000 0.333 160 H C -0.673 174.601 175.328 -0.091 0.000 0.979 160 H CA -0.527 55.474 56.048 -0.078 0.000 1.326 160 H CB 1.830 31.560 29.762 -0.053 0.000 1.600 160 H HN 0.841 nan 8.280 nan 0.000 0.520 161 T N 0.390 114.916 114.554 -0.046 0.000 2.942 161 T HA 0.602 4.953 4.350 0.003 0.000 0.289 161 T C -2.692 171.875 174.700 -0.223 0.000 1.044 161 T CA -2.549 59.447 62.100 -0.174 0.000 1.023 161 T CB 1.821 70.573 68.868 -0.193 0.000 1.123 161 T HN 0.196 nan 8.240 nan 0.000 0.512 162 P HA 0.395 nan 4.420 nan 0.000 0.275 162 P C 0.052 177.257 177.300 -0.158 0.000 1.228 162 P CA -0.621 62.320 63.100 -0.265 0.000 0.786 162 P CB 0.683 32.186 31.700 -0.329 0.000 0.927 163 K N 1.163 121.530 120.400 -0.054 0.000 2.348 163 K HA 0.273 4.594 4.320 0.003 0.000 0.194 163 K C 0.704 177.306 176.600 0.002 0.000 1.052 163 K CA 0.291 56.599 56.287 0.034 0.000 1.004 163 K CB 0.213 32.777 32.500 0.106 0.000 0.873 163 K HN 0.463 nan 8.250 nan 0.000 0.523 164 I N 3.635 124.174 120.570 -0.051 0.000 2.304 164 I HA 0.276 4.448 4.170 0.003 0.000 0.291 164 I C 0.235 176.298 176.117 -0.089 0.000 1.018 164 I CA -0.604 60.650 61.300 -0.076 0.000 1.260 164 I CB 0.572 38.503 38.000 -0.115 0.000 1.390 164 I HN -0.032 nan 8.210 nan 0.000 0.475 165 I N 2.589 123.158 120.570 -0.000 0.000 3.174 165 I HA 0.865 5.036 4.170 0.003 0.000 0.313 165 I C -0.410 175.767 176.117 0.099 0.000 1.155 165 I CA -0.898 60.425 61.300 0.039 0.000 0.977 165 I CB 2.552 40.645 38.000 0.154 0.000 1.248 165 I HN 0.448 nan 8.210 nan 0.000 0.453 166 A N 1.747 124.601 122.820 0.057 0.000 2.676 166 A HA 0.418 4.739 4.320 0.003 0.000 0.258 166 A C 0.258 177.845 177.584 0.004 0.000 0.898 166 A CA 0.145 52.250 52.037 0.113 0.000 1.087 166 A CB -0.532 18.475 19.000 0.012 0.000 1.214 166 A HN 0.875 nan 8.150 nan 0.000 0.474 167 T N -1.901 112.632 114.554 -0.036 0.000 2.902 167 T HA 0.720 5.072 4.350 0.003 0.000 0.280 167 T C 0.559 175.188 174.700 -0.118 0.000 0.992 167 T CA 0.135 62.158 62.100 -0.128 0.000 1.015 167 T CB 1.419 70.258 68.868 -0.048 0.000 1.044 167 T HN 1.130 nan 8.240 nan 0.000 0.520 168 A N 1.651 124.349 122.820 -0.204 0.000 2.386 168 A HA 0.612 4.934 4.320 0.003 0.000 0.246 168 A C 0.895 178.430 177.584 -0.081 0.000 1.089 168 A CA -0.073 51.764 52.037 -0.333 0.000 0.790 168 A CB -0.362 18.116 19.000 -0.870 0.000 1.042 168 A HN 1.446 nan 8.150 nan 0.000 0.497 169 T N -2.476 112.096 114.554 0.031 0.000 2.883 169 T HA 0.457 4.809 4.350 0.003 0.000 0.296 169 T C 0.621 175.556 174.700 0.392 0.000 1.117 169 T CA 0.056 62.303 62.100 0.244 0.000 1.006 169 T CB 1.538 70.445 68.868 0.066 0.000 1.191 169 T HN 0.710 nan 8.240 nan 0.000 0.508 170 E N 0.926 121.360 120.200 0.390 0.000 2.051 170 E HA -0.041 4.311 4.350 0.003 0.000 0.192 170 E C 1.958 178.668 176.600 0.183 0.000 0.991 170 E CA 1.689 58.303 56.400 0.356 0.000 0.799 170 E CB -0.818 29.005 29.700 0.205 0.000 0.748 170 E HN 0.869 nan 8.360 nan 0.000 0.449 171 G N -0.447 108.413 108.800 0.101 0.000 2.492 171 G HA2 0.038 4.000 3.960 0.003 0.000 0.214 171 G HA3 0.038 4.000 3.960 0.003 0.000 0.214 171 G C 1.097 176.010 174.900 0.021 0.000 1.147 171 G CA 0.314 45.441 45.100 0.046 0.000 0.809 171 G HN 0.524 nan 8.290 nan 0.000 0.533 172 G N 0.337 109.137 108.800 0.000 0.000 2.356 172 G HA2 -0.058 3.904 3.960 0.003 0.000 0.296 172 G HA3 -0.058 3.904 3.960 0.003 0.000 0.296 172 G C 0.339 175.209 174.900 -0.049 0.000 1.022 172 G CA 1.270 46.340 45.100 -0.051 0.000 0.961 172 G HN 1.488 nan 8.290 nan 0.000 0.510 173 T N -4.407 110.120 114.554 -0.044 0.000 2.883 173 T HA 0.640 4.991 4.350 0.003 0.000 0.296 173 T C 0.157 174.823 174.700 -0.057 0.000 1.117 173 T CA 0.230 62.303 62.100 -0.044 0.000 1.006 173 T CB 1.895 70.746 68.868 -0.028 0.000 1.191 173 T HN 0.716 nan 8.240 nan 0.000 0.508 174 E N -0.554 119.596 120.200 -0.083 0.000 2.722 174 E HA -0.149 4.202 4.350 0.003 0.000 0.265 174 E C -0.493 176.017 176.600 -0.151 0.000 1.081 174 E CA 0.580 56.903 56.400 -0.129 0.000 0.781 174 E CB -2.102 27.555 29.700 -0.072 0.000 1.372 174 E HN 0.649 nan 8.360 nan 0.000 0.423 175 L N -0.098 121.062 121.223 -0.106 0.000 2.371 175 L HA 0.379 4.721 4.340 0.003 0.000 0.272 175 L C 0.376 177.233 176.870 -0.022 0.000 1.124 175 L CA -0.260 54.581 54.840 0.001 0.000 0.816 175 L CB 0.432 42.505 42.059 0.022 0.000 1.129 175 L HN -0.025 nan 8.230 nan 0.000 0.448 176 F N 3.516 123.584 119.950 0.197 0.000 2.334 176 F HA 0.320 4.849 4.527 0.003 0.000 0.365 176 F C -1.854 174.040 175.800 0.156 0.000 1.124 176 F CA -2.000 56.084 58.000 0.138 0.000 1.166 176 F CB 0.671 39.715 39.000 0.074 0.000 1.355 176 F HN 0.246 nan 8.300 nan 0.000 0.532 177 P HA 0.292 nan 4.420 nan 0.000 0.274 177 P C -0.780 176.464 177.300 -0.094 0.000 1.231 177 P CA -0.377 62.686 63.100 -0.062 0.000 0.790 177 P CB 0.936 32.596 31.700 -0.067 0.000 0.951 178 M N -0.808 118.652 119.600 -0.232 0.000 2.465 178 M HA 0.505 4.986 4.480 0.003 0.000 0.284 178 M C -0.831 175.372 176.300 -0.162 0.000 1.212 178 M CA -1.117 54.094 55.300 -0.148 0.000 0.910 178 M CB 2.608 35.142 32.600 -0.110 0.000 1.725 178 M HN -0.002 nan 8.290 nan 0.000 0.477 179 K N 1.747 122.073 120.400 -0.124 0.000 2.350 179 K HA 0.174 4.496 4.320 0.003 0.000 0.279 179 K C -1.978 174.577 176.600 -0.076 0.000 1.027 179 K CA -0.146 56.078 56.287 -0.104 0.000 0.969 179 K CB 0.635 33.065 32.500 -0.117 0.000 0.954 179 K HN 0.793 nan 8.250 nan 0.000 0.474 180 Y N 7.196 127.407 120.300 -0.149 0.000 2.805 180 Y HA 0.178 4.729 4.550 0.003 0.000 0.339 180 Y C -0.398 175.523 175.900 0.034 0.000 1.012 180 Y CA -0.534 57.495 58.100 -0.119 0.000 1.262 180 Y CB -0.272 38.184 38.460 -0.006 0.000 1.100 180 Y HN 0.928 nan 8.280 nan 0.000 0.559 181 F N 0.681 120.480 119.950 -0.251 0.000 2.484 181 F HA -0.497 4.032 4.527 0.003 0.000 0.231 181 F C 1.629 177.384 175.800 -0.074 0.000 1.469 181 F CA 1.898 59.789 58.000 -0.183 0.000 1.998 181 F CB -0.769 38.089 39.000 -0.237 0.000 0.484 181 F HN 0.328 nan 8.300 nan 0.000 0.213 182 E N 0.458 120.780 120.200 0.203 0.000 2.371 182 E HA 0.028 4.379 4.350 0.003 0.000 0.194 182 E C 0.371 177.023 176.600 0.086 0.000 1.012 182 E CA 0.940 57.402 56.400 0.103 0.000 0.860 182 E CB -0.055 29.692 29.700 0.079 0.000 0.811 182 E HN 0.273 nan 8.360 nan 0.000 0.502 183 E N 0.657 120.939 120.200 0.137 0.000 2.239 183 E HA 0.236 4.588 4.350 0.003 0.000 0.261 183 E C -0.486 176.145 176.600 0.051 0.000 1.016 183 E CA -0.424 56.038 56.400 0.102 0.000 0.882 183 E CB 0.766 30.554 29.700 0.147 0.000 1.190 183 E HN -0.026 nan 8.360 nan 0.000 0.415 184 D N -0.034 120.356 120.400 -0.016 0.000 2.168 184 D HA 0.588 5.230 4.640 0.003 0.000 0.246 184 D C -0.550 175.623 176.300 -0.212 0.000 1.050 184 D CA -0.309 53.610 54.000 -0.136 0.000 0.857 184 D CB 1.964 42.667 40.800 -0.163 0.000 1.169 184 D HN 0.440 nan 8.370 nan 0.000 0.453 185 A N 1.433 124.026 122.820 -0.378 0.000 2.524 185 A HA 0.873 5.195 4.320 0.003 0.000 0.289 185 A C -1.601 175.551 177.584 -0.722 0.000 1.248 185 A CA -0.624 51.205 52.037 -0.348 0.000 0.712 185 A CB 1.293 20.205 19.000 -0.145 0.000 1.312 185 A HN 0.424 nan 8.150 nan 0.000 0.441 186 F N -1.291 118.657 119.950 -0.002 0.000 2.662 186 F HA 0.552 5.080 4.527 0.003 0.000 0.312 186 F C -0.425 175.386 175.800 0.019 0.000 1.113 186 F CA -0.570 57.450 58.000 0.032 0.000 0.951 186 F CB 1.579 40.610 39.000 0.052 0.000 1.344 186 F HN 0.430 nan 8.300 nan 0.000 0.462 187 L N 2.115 123.481 121.223 0.239 0.000 2.371 187 L HA 0.627 4.969 4.340 0.003 0.000 0.272 187 L C 0.372 177.405 176.870 0.271 0.000 1.124 187 L CA -0.919 53.989 54.840 0.114 0.000 0.816 187 L CB 1.042 43.027 42.059 -0.124 0.000 1.129 187 L HN 0.794 nan 8.230 nan 0.000 0.448 188 A N 2.668 125.647 122.820 0.266 0.000 2.462 188 A HA 0.167 4.489 4.320 0.003 0.000 0.243 188 A C 0.638 178.395 177.584 0.289 0.000 1.076 188 A CA -0.055 52.135 52.037 0.255 0.000 0.773 188 A CB 0.371 19.490 19.000 0.199 0.000 1.010 188 A HN 0.909 nan 8.150 nan 0.000 0.493 189 Q N 0.336 120.257 119.800 0.201 0.000 2.352 189 Q HA 0.236 4.578 4.340 0.003 0.000 0.212 189 Q C 0.126 176.186 176.000 0.100 0.000 0.888 189 Q CA 0.705 56.604 55.803 0.159 0.000 0.934 189 Q CB 0.584 29.399 28.738 0.127 0.000 1.093 189 Q HN 0.730 nan 8.270 nan 0.000 0.523 190 S N -0.133 115.628 115.700 0.102 0.000 2.580 190 S HA 0.220 4.691 4.470 0.003 0.000 0.281 190 S C -2.672 171.990 174.600 0.102 0.000 1.129 190 S CA -1.016 57.227 58.200 0.072 0.000 0.862 190 S CB 1.253 64.483 63.200 0.050 0.000 1.090 190 S HN -0.109 nan 8.310 nan 0.000 0.451 191 P HA 0.129 nan 4.420 nan 0.000 0.257 191 P C 1.060 178.439 177.300 0.131 0.000 1.325 191 P CA 0.068 63.261 63.100 0.153 0.000 0.850 191 P CB 0.320 32.066 31.700 0.077 0.000 1.324 192 Q N 1.469 121.279 119.800 0.017 0.000 2.065 192 Q HA -0.213 4.129 4.340 0.003 0.000 0.213 192 Q C 2.014 177.940 176.000 -0.123 0.000 1.012 192 Q CA 2.112 57.840 55.803 -0.125 0.000 0.876 192 Q CB -1.271 27.284 28.738 -0.304 0.000 0.954 192 Q HN 0.249 nan 8.270 nan 0.000 0.413 193 L N -1.281 119.853 121.223 -0.148 0.000 2.083 193 L HA -0.179 4.163 4.340 0.003 0.000 0.209 193 L C 2.296 179.137 176.870 -0.049 0.000 1.083 193 L CA 1.369 56.102 54.840 -0.178 0.000 0.752 193 L CB -0.639 41.223 42.059 -0.329 0.000 0.899 193 L HN 0.316 nan 8.230 nan 0.000 0.433 194 Y N 0.968 121.336 120.300 0.113 0.000 2.200 194 Y HA -0.223 4.328 4.550 0.003 0.000 0.290 194 Y C 2.757 178.670 175.900 0.022 0.000 1.137 194 Y CA 1.483 59.644 58.100 0.102 0.000 1.163 194 Y CB -0.299 38.218 38.460 0.093 0.000 0.988 194 Y HN 0.190 nan 8.280 nan 0.000 0.518 195 K N 0.313 120.791 120.400 0.131 0.000 2.148 195 K HA -0.201 4.120 4.320 0.003 0.000 0.204 195 K C 1.745 178.312 176.600 -0.055 0.000 1.050 195 K CA 1.674 57.972 56.287 0.018 0.000 0.942 195 K CB -0.424 32.070 32.500 -0.010 0.000 0.724 195 K HN 0.397 nan 8.250 nan 0.000 0.446 196 Q N 0.933 120.719 119.800 -0.025 0.000 2.046 196 Q HA -0.061 4.281 4.340 0.003 0.000 0.200 196 Q C 2.280 178.100 176.000 -0.300 0.000 0.975 196 Q CA 1.552 57.286 55.803 -0.114 0.000 0.836 196 Q CB -0.223 28.643 28.738 0.214 0.000 0.896 196 Q HN 0.368 nan 8.270 nan 0.000 0.428 197 I N 0.618 121.097 120.570 -0.151 0.000 2.185 197 I HA -0.316 3.856 4.170 0.003 0.000 0.246 197 I C 2.019 178.017 176.117 -0.197 0.000 1.088 197 I CA 0.976 62.157 61.300 -0.198 0.000 1.347 197 I CB -0.159 37.812 38.000 -0.049 0.000 1.041 197 I HN 0.305 nan 8.210 nan 0.000 0.415 198 M N -0.711 118.812 119.600 -0.129 0.000 2.630 198 M HA -0.070 4.411 4.480 0.003 0.000 0.254 198 M C 1.929 178.111 176.300 -0.196 0.000 1.092 198 M CA 1.043 56.272 55.300 -0.119 0.000 1.087 198 M CB -0.778 31.783 32.600 -0.064 0.000 1.453 198 M HN 0.260 nan 8.290 nan 0.000 0.509 199 M N -0.543 118.859 119.600 -0.331 0.000 2.476 199 M HA 0.018 4.500 4.480 0.003 0.000 0.262 199 M C 1.748 177.833 176.300 -0.358 0.000 1.079 199 M CA 0.788 55.837 55.300 -0.419 0.000 1.104 199 M CB -1.196 30.916 32.600 -0.813 0.000 1.409 199 M HN 0.252 nan 8.290 nan 0.000 0.467 200 A N -0.297 122.329 122.820 -0.324 0.000 2.275 200 A HA 0.093 4.415 4.320 0.003 0.000 0.212 200 A C 2.063 179.574 177.584 -0.122 0.000 1.201 200 A CA 0.926 52.827 52.037 -0.228 0.000 0.843 200 A CB -0.424 18.431 19.000 -0.242 0.000 0.873 200 A HN 0.513 nan 8.150 nan 0.000 0.492 201 S N -2.491 113.143 115.700 -0.110 0.000 2.503 201 S HA 0.394 4.866 4.470 0.003 0.000 0.215 201 S C 1.499 176.075 174.600 -0.041 0.000 1.003 201 S CA 1.152 59.314 58.200 -0.063 0.000 0.910 201 S CB 0.069 63.234 63.200 -0.058 0.000 0.790 201 S HN 1.684 nan 8.310 nan 0.000 0.514 202 G N 0.877 109.656 108.800 -0.035 0.000 2.213 202 G HA2 -0.235 3.727 3.960 0.003 0.000 0.236 202 G HA3 -0.235 3.727 3.960 0.003 0.000 0.236 202 G C 0.592 175.477 174.900 -0.024 0.000 0.991 202 G CA 0.264 45.363 45.100 -0.002 0.000 0.629 202 G HN 0.395 nan 8.290 nan 0.000 0.517 203 L N 0.539 121.732 121.223 -0.049 0.000 2.043 203 L HA 0.074 4.415 4.340 0.003 0.000 0.212 203 L C 2.090 178.905 176.870 -0.092 0.000 1.075 203 L CA 2.908 57.708 54.840 -0.067 0.000 0.752 203 L CB -0.885 41.131 42.059 -0.073 0.000 0.891 203 L HN 0.500 nan 8.230 nan 0.000 0.432 204 D N -1.336 119.015 120.400 -0.082 0.000 3.475 204 D HA -0.275 4.367 4.640 0.003 0.000 0.191 204 D C 0.642 176.828 176.300 -0.189 0.000 1.523 204 D CA 1.909 55.865 54.000 -0.074 0.000 2.228 204 D CB -0.523 40.263 40.800 -0.024 0.000 1.310 204 D HN 0.382 nan 8.370 nan 0.000 0.413 205 R N 0.134 120.449 120.500 -0.307 0.000 2.472 205 R HA 0.551 4.893 4.340 0.003 0.000 0.294 205 R C -0.555 175.561 176.300 -0.306 0.000 1.243 205 R CA -0.494 55.207 56.100 -0.665 0.000 1.023 205 R CB 2.405 31.955 30.300 -1.250 0.000 1.157 205 R HN 0.111 nan 8.270 nan 0.000 0.530 206 V N -0.138 119.786 119.914 0.016 0.000 2.864 206 V HA 0.806 4.927 4.120 0.003 0.000 0.314 206 V C -0.957 175.240 176.094 0.172 0.000 1.073 206 V CA -1.029 61.322 62.300 0.085 0.000 0.956 206 V CB 1.589 33.376 31.823 -0.060 0.000 1.023 206 V HN 0.669 nan 8.190 nan 0.000 0.435 207 Y N -0.144 120.030 120.300 -0.210 0.000 2.588 207 Y HA 0.884 5.436 4.550 0.003 0.000 0.343 207 Y C -0.894 174.799 175.900 -0.345 0.000 1.065 207 Y CA -0.987 56.813 58.100 -0.500 0.000 1.038 207 Y CB 1.960 39.575 38.460 -1.408 0.000 1.297 207 Y HN 0.943 nan 8.280 nan 0.000 0.467 208 E N 2.930 122.984 120.200 -0.242 0.000 2.308 208 E HA 0.612 4.963 4.350 0.003 0.000 0.275 208 E C -2.020 174.609 176.600 0.048 0.000 0.890 208 E CA -0.831 55.428 56.400 -0.234 0.000 0.754 208 E CB 1.964 31.550 29.700 -0.190 0.000 1.207 208 E HN 0.796 nan 8.360 nan 0.000 0.426 209 I N 3.425 124.087 120.570 0.154 0.000 2.411 209 I HA 0.709 4.881 4.170 0.003 0.000 0.284 209 I C -0.570 175.790 176.117 0.405 0.000 1.012 209 I CA -0.480 61.041 61.300 0.368 0.000 1.119 209 I CB 1.452 39.770 38.000 0.530 0.000 1.261 209 I HN 0.598 nan 8.210 nan 0.000 0.448 210 A N 7.453 130.386 122.820 0.189 0.000 2.608 210 A HA 0.838 5.159 4.320 0.003 0.000 0.292 210 A C -3.039 174.110 177.584 -0.725 0.000 1.066 210 A CA -1.282 50.589 52.037 -0.278 0.000 0.676 210 A CB 1.673 20.602 19.000 -0.119 0.000 1.277 210 A HN 0.325 nan 8.150 nan 0.000 0.413 211 P HA 0.508 nan 4.420 nan 0.000 0.271 211 P C -0.629 176.188 177.300 -0.805 0.000 1.218 211 P CA 0.141 62.501 63.100 -1.234 0.000 0.780 211 P CB 0.326 31.354 31.700 -1.120 0.000 0.901 212 I N -1.766 118.329 120.570 -0.792 0.000 2.846 212 I HA 0.677 4.849 4.170 0.003 0.000 0.307 212 I C -1.098 174.578 176.117 -0.735 0.000 1.053 212 I CA -1.195 59.786 61.300 -0.531 0.000 1.050 212 I CB 1.952 39.854 38.000 -0.163 0.000 1.239 212 I HN 0.024 nan 8.210 nan 0.000 0.439 213 F N 2.334 122.343 119.950 0.099 0.000 2.536 213 F HA 0.660 5.189 4.527 0.003 0.000 0.322 213 F C -0.175 175.830 175.800 0.342 0.000 1.144 213 F CA -0.478 57.651 58.000 0.215 0.000 0.924 213 F CB 1.974 41.069 39.000 0.158 0.000 1.181 213 F HN 0.320 nan 8.300 nan 0.000 0.438 214 R N 1.773 122.575 120.500 0.503 0.000 2.538 214 R HA 0.669 5.010 4.340 0.003 0.000 0.292 214 R C -0.786 175.584 176.300 0.117 0.000 1.008 214 R CA -1.067 55.186 56.100 0.256 0.000 0.896 214 R CB 2.141 32.535 30.300 0.158 0.000 1.187 214 R HN 0.700 nan 8.270 nan 0.000 0.440 215 A N 3.564 126.141 122.820 -0.405 0.000 3.056 215 A HA 0.105 4.427 4.320 0.003 0.000 0.274 215 A C 0.073 177.506 177.584 -0.252 0.000 1.661 215 A CA -0.337 51.309 52.037 -0.653 0.000 1.363 215 A CB -0.140 18.136 19.000 -1.207 0.000 1.139 215 A HN 0.541 nan 8.150 nan 0.000 0.598 216 E N 0.975 121.121 120.200 -0.090 0.000 2.414 216 E HA -0.004 4.348 4.350 0.003 0.000 0.263 216 E C 0.250 176.767 176.600 -0.138 0.000 1.000 216 E CA -0.074 56.273 56.400 -0.088 0.000 0.914 216 E CB 0.832 30.505 29.700 -0.046 0.000 0.948 216 E HN 0.523 nan 8.360 nan 0.000 0.444 217 E N 1.478 121.560 120.200 -0.198 0.000 2.371 217 E HA -0.023 4.329 4.350 0.003 0.000 0.194 217 E C -0.122 176.080 176.600 -0.665 0.000 1.012 217 E CA 0.715 56.877 56.400 -0.397 0.000 0.860 217 E CB 0.160 29.601 29.700 -0.431 0.000 0.811 217 E HN 0.443 nan 8.360 nan 0.000 0.502 218 H N -1.021 118.024 119.070 -0.042 0.000 2.895 218 H HA 0.328 4.886 4.556 0.003 0.000 0.373 218 H C -0.502 174.814 175.328 -0.020 0.000 1.174 218 H CA -0.720 55.314 56.048 -0.024 0.000 1.144 218 H CB 1.064 30.809 29.762 -0.027 0.000 1.793 218 H HN -0.120 nan 8.280 nan 0.000 0.551 219 N N 0.606 119.388 118.700 0.137 0.000 2.525 219 N HA 0.336 5.077 4.740 0.003 0.000 0.271 219 N C -0.303 175.269 175.510 0.104 0.000 1.194 219 N CA 0.007 53.121 53.050 0.106 0.000 0.964 219 N CB 1.014 39.560 38.487 0.098 0.000 1.126 219 N HN 0.668 nan 8.380 nan 0.000 0.452 220 T N -3.270 111.363 114.554 0.131 0.000 2.812 220 T HA 0.233 4.585 4.350 0.003 0.000 0.294 220 T C 0.929 175.711 174.700 0.137 0.000 1.159 220 T CA -0.779 61.410 62.100 0.147 0.000 1.008 220 T CB 1.197 70.216 68.868 0.251 0.000 1.289 220 T HN 0.493 nan 8.240 nan 0.000 0.514 221 T N -1.514 113.101 114.554 0.102 0.000 3.160 221 T HA 0.168 4.520 4.350 0.003 0.000 0.257 221 T C 1.251 175.980 174.700 0.047 0.000 1.147 221 T CA 0.155 62.293 62.100 0.063 0.000 1.064 221 T CB -0.306 68.582 68.868 0.034 0.000 0.949 221 T HN 0.668 nan 8.240 nan 0.000 0.526 222 R N -0.707 119.836 120.500 0.071 0.000 2.476 222 R HA 0.338 4.680 4.340 0.003 0.000 0.276 222 R C -0.476 175.717 176.300 -0.179 0.000 0.941 222 R CA -0.169 55.899 56.100 -0.055 0.000 1.088 222 R CB 0.471 30.709 30.300 -0.103 0.000 1.216 222 R HN 0.469 nan 8.270 nan 0.000 0.533 223 H N -0.517 118.586 119.070 0.054 0.000 2.690 223 H HA 0.521 5.079 4.556 0.003 0.000 0.368 223 H C -0.973 174.404 175.328 0.082 0.000 1.150 223 H CA -0.540 55.549 56.048 0.068 0.000 1.174 223 H CB 1.840 31.643 29.762 0.068 0.000 1.684 223 H HN -0.157 nan 8.280 nan 0.000 0.538 224 L N 1.114 122.464 121.223 0.213 0.000 2.350 224 L HA 0.360 4.702 4.340 0.003 0.000 0.260 224 L C 0.522 177.516 176.870 0.207 0.000 1.015 224 L CA -0.904 54.049 54.840 0.188 0.000 0.821 224 L CB 1.836 43.992 42.059 0.162 0.000 1.370 224 L HN 0.599 nan 8.230 nan 0.000 0.416 225 N N 0.330 119.166 118.700 0.227 0.000 2.463 225 N HA -0.019 4.722 4.740 0.003 0.000 0.181 225 N C -0.248 175.448 175.510 0.311 0.000 1.078 225 N CA 0.496 53.734 53.050 0.314 0.000 0.902 225 N CB 0.370 39.106 38.487 0.415 0.000 0.970 225 N HN 0.554 nan 8.380 nan 0.000 0.451 226 E N -0.001 120.314 120.200 0.191 0.000 2.263 226 E HA 0.636 4.988 4.350 0.003 0.000 0.268 226 E C -1.635 174.992 176.600 0.045 0.000 0.884 226 E CA -0.685 55.745 56.400 0.050 0.000 0.766 226 E CB 1.654 31.425 29.700 0.118 0.000 1.196 226 E HN 0.062 nan 8.360 nan 0.000 0.416 227 A N 3.700 126.475 122.820 -0.076 0.000 2.569 227 A HA 0.645 4.966 4.320 0.003 0.000 0.290 227 A C -2.123 175.458 177.584 -0.005 0.000 1.136 227 A CA -0.792 51.293 52.037 0.079 0.000 0.710 227 A CB 0.902 19.955 19.000 0.087 0.000 1.303 227 A HN 0.615 nan 8.150 nan 0.000 0.413 228 W N 0.870 122.210 121.300 0.067 0.000 2.376 228 W HA 0.623 5.285 4.660 0.003 0.000 0.312 228 W C 0.544 177.123 176.519 0.100 0.000 1.060 228 W CA 0.121 57.539 57.345 0.122 0.000 1.221 228 W CB 2.057 31.704 29.460 0.312 0.000 1.281 228 W HN 0.634 nan 8.180 nan 0.000 0.456 229 S N 4.388 120.187 115.700 0.166 0.000 2.451 229 S HA 0.611 5.083 4.470 0.003 0.000 0.301 229 S C -0.621 174.095 174.600 0.192 0.000 1.116 229 S CA -0.566 57.723 58.200 0.147 0.000 1.093 229 S CB 0.279 63.520 63.200 0.068 0.000 1.017 229 S HN 0.350 nan 8.310 nan 0.000 0.482 230 I N 4.756 125.453 120.570 0.212 0.000 2.287 230 I HA 0.314 4.486 4.170 0.003 0.000 0.290 230 I C -0.111 176.174 176.117 0.280 0.000 1.069 230 I CA -0.194 61.267 61.300 0.268 0.000 1.237 230 I CB 0.724 38.896 38.000 0.287 0.000 1.418 230 I HN 0.524 nan 8.210 nan 0.000 0.481 231 D N 4.570 125.058 120.400 0.147 0.000 2.256 231 D HA 0.430 5.072 4.640 0.003 0.000 0.246 231 D C -0.770 175.438 176.300 -0.153 0.000 1.042 231 D CA -0.084 53.918 54.000 0.003 0.000 0.841 231 D CB 2.446 43.242 40.800 -0.007 0.000 1.223 231 D HN 0.337 nan 8.370 nan 0.000 0.470 232 S N 1.286 116.731 115.700 -0.425 0.000 2.569 232 S HA 0.514 4.986 4.470 0.003 0.000 0.280 232 S C -1.328 173.114 174.600 -0.264 0.000 1.111 232 S CA -0.587 57.381 58.200 -0.388 0.000 0.887 232 S CB 2.075 64.967 63.200 -0.513 0.000 1.095 232 S HN 0.428 nan 8.310 nan 0.000 0.476 233 E N 1.851 122.025 120.200 -0.043 0.000 2.343 233 E HA 0.622 4.973 4.350 0.003 0.000 0.278 233 E C -1.302 175.342 176.600 0.074 0.000 0.910 233 E CA -0.498 55.911 56.400 0.014 0.000 0.757 233 E CB 1.566 31.258 29.700 -0.014 0.000 1.218 233 E HN 0.734 nan 8.360 nan 0.000 0.435 234 M N 1.933 121.581 119.600 0.081 0.000 2.324 234 M HA 0.905 5.387 4.480 0.003 0.000 0.288 234 M C -1.209 175.109 176.300 0.029 0.000 1.097 234 M CA -1.073 54.240 55.300 0.021 0.000 0.928 234 M CB 1.968 34.608 32.600 0.067 0.000 1.648 234 M HN 0.458 nan 8.290 nan 0.000 0.460 235 A N 1.960 124.774 122.820 -0.009 0.000 2.269 235 A HA 0.919 5.240 4.320 0.003 0.000 0.327 235 A C -0.252 177.385 177.584 0.089 0.000 1.112 235 A CA -0.520 51.493 52.037 -0.041 0.000 0.865 235 A CB 0.187 19.088 19.000 -0.165 0.000 1.227 235 A HN 1.131 nan 8.150 nan 0.000 0.498 236 F N -1.959 117.951 119.950 -0.066 0.000 2.988 236 F HA -0.200 4.329 4.527 0.004 0.000 0.287 236 F C 0.664 176.434 175.800 -0.050 0.000 0.781 236 F CA 0.724 58.682 58.000 -0.070 0.000 1.221 236 F CB -2.165 36.793 39.000 -0.070 0.000 1.392 236 F HN 0.646 nan 8.300 nan 0.000 0.425 237 I N -1.891 118.707 120.570 0.048 0.000 2.823 237 I HA 0.286 4.457 4.170 0.003 0.000 0.290 237 I C 1.175 177.301 176.117 0.016 0.000 1.091 237 I CA -0.391 60.937 61.300 0.046 0.000 1.365 237 I CB 0.949 38.978 38.000 0.049 0.000 1.427 237 I HN 0.137 nan 8.210 nan 0.000 0.583 238 E N 1.305 121.524 120.200 0.031 0.000 2.389 238 E HA 0.077 4.429 4.350 0.003 0.000 0.199 238 E C -0.894 175.714 176.600 0.014 0.000 0.978 238 E CA 0.279 56.692 56.400 0.021 0.000 0.912 238 E CB 0.324 30.044 29.700 0.033 0.000 0.907 238 E HN 0.909 nan 8.360 nan 0.000 0.494 239 D N -1.342 119.072 120.400 0.023 0.000 2.692 239 D HA -0.077 4.564 4.640 0.003 0.000 0.290 239 D C 0.451 176.784 176.300 0.055 0.000 1.281 239 D CA -0.672 53.340 54.000 0.019 0.000 0.804 239 D CB 0.228 41.043 40.800 0.025 0.000 1.331 239 D HN -0.146 nan 8.370 nan 0.000 0.432 240 E N -0.018 120.230 120.200 0.080 0.000 2.347 240 E HA -0.163 4.189 4.350 0.003 0.000 0.196 240 E C 0.733 177.374 176.600 0.068 0.000 1.008 240 E CA 0.879 57.377 56.400 0.164 0.000 0.852 240 E CB -0.123 29.750 29.700 0.289 0.000 0.783 240 E HN 0.509 nan 8.360 nan 0.000 0.505 241 E N 1.367 121.579 120.200 0.020 0.000 2.204 241 E HA -0.144 4.208 4.350 0.003 0.000 0.195 241 E C 1.775 178.326 176.600 -0.081 0.000 0.990 241 E CA 0.806 57.147 56.400 -0.097 0.000 0.821 241 E CB 0.038 29.709 29.700 -0.050 0.000 0.750 241 E HN 0.550 nan 8.360 nan 0.000 0.477 242 E N 0.094 120.301 120.200 0.011 0.000 2.150 242 E HA -0.111 4.241 4.350 0.003 0.000 0.193 242 E C 2.179 178.849 176.600 0.118 0.000 0.985 242 E CA 0.932 57.368 56.400 0.059 0.000 0.814 242 E CB 0.126 29.874 29.700 0.080 0.000 0.752 242 E HN 0.075 nan 8.360 nan 0.000 0.466 243 V N 1.195 121.190 119.914 0.136 0.000 2.358 243 V HA -0.256 3.866 4.120 0.003 0.000 0.246 243 V C 2.272 178.425 176.094 0.097 0.000 1.047 243 V CA 1.595 64.054 62.300 0.266 0.000 1.035 243 V CB -0.427 31.658 31.823 0.437 0.000 0.658 243 V HN 0.261 nan 8.190 nan 0.000 0.452 244 M N 0.165 119.564 119.600 -0.335 0.000 2.117 244 M HA -0.178 4.303 4.480 0.003 0.000 0.262 244 M C 2.527 178.616 176.300 -0.351 0.000 1.065 244 M CA 2.169 57.003 55.300 -0.778 0.000 1.114 244 M CB -0.597 31.164 32.600 -1.398 0.000 1.361 244 M HN 0.407 nan 8.290 nan 0.000 0.408 245 S N 0.271 115.846 115.700 -0.207 0.000 2.359 245 S HA -0.191 4.281 4.470 0.003 0.000 0.224 245 S C 1.803 176.402 174.600 -0.001 0.000 1.035 245 S CA 1.361 59.502 58.200 -0.099 0.000 1.018 245 S CB -0.410 62.767 63.200 -0.037 0.000 0.876 245 S HN 0.472 nan 8.310 nan 0.000 0.448 246 F N 1.857 121.809 119.950 0.003 0.000 2.095 246 F HA -0.023 4.505 4.527 0.002 0.000 0.298 246 F C 2.094 177.880 175.800 -0.023 0.000 1.104 246 F CA 1.704 59.762 58.000 0.097 0.000 1.232 246 F CB -0.446 38.699 39.000 0.241 0.000 0.987 246 F HN 0.231 nan 8.300 nan 0.000 0.475 247 L N 0.596 121.831 121.223 0.020 0.000 2.046 247 L HA -0.229 4.113 4.340 0.003 0.000 0.208 247 L C 2.512 179.187 176.870 -0.325 0.000 1.077 247 L CA 2.309 56.968 54.840 -0.302 0.000 0.747 247 L CB -0.781 41.092 42.059 -0.310 0.000 0.896 247 L HN 0.423 nan 8.230 nan 0.000 0.432 248 E N -0.482 119.617 120.200 -0.167 0.000 2.106 248 E HA -0.262 4.089 4.350 0.003 0.000 0.192 248 E C 2.097 178.404 176.600 -0.488 0.000 0.984 248 E CA 0.814 57.035 56.400 -0.297 0.000 0.806 248 E CB -0.309 29.114 29.700 -0.462 0.000 0.750 248 E HN 0.487 nan 8.360 nan 0.000 0.458 249 R N 0.235 120.440 120.500 -0.491 0.000 2.092 249 R HA -0.064 4.278 4.340 0.003 0.000 0.231 249 R C 2.538 178.211 176.300 -1.045 0.000 1.119 249 R CA 1.111 56.873 56.100 -0.562 0.000 0.970 249 R CB -0.449 29.673 30.300 -0.295 0.000 0.864 249 R HN 0.207 nan 8.270 nan 0.000 0.440 250 L N 0.846 121.269 121.223 -1.334 0.000 1.994 250 L HA -0.150 4.192 4.340 0.003 0.000 0.208 250 L C 2.067 178.460 176.870 -0.796 0.000 1.071 250 L CA 1.675 55.587 54.840 -1.547 0.000 0.745 250 L CB -0.415 40.968 42.059 -1.128 0.000 0.892 250 L HN -0.116 nan 8.230 nan 0.000 0.431 251 V N 0.182 119.781 119.914 -0.525 0.000 2.358 251 V HA -0.251 3.871 4.120 0.003 0.000 0.246 251 V C 2.822 178.781 176.094 -0.226 0.000 1.047 251 V CA 1.547 63.665 62.300 -0.303 0.000 1.035 251 V CB -1.338 30.354 31.823 -0.218 0.000 0.658 251 V HN 0.627 nan 8.190 nan 0.000 0.452 252 A N -0.937 121.742 122.820 -0.235 0.000 1.933 252 A HA -0.293 4.028 4.320 0.003 0.000 0.218 252 A C 2.249 179.739 177.584 -0.156 0.000 1.175 252 A CA 1.968 53.912 52.037 -0.154 0.000 0.628 252 A CB -0.887 17.998 19.000 -0.192 0.000 0.814 252 A HN 0.705 nan 8.150 nan 0.000 0.444 253 H N -0.072 118.778 119.070 -0.367 0.000 2.353 253 H HA -0.078 4.480 4.556 0.002 0.000 0.300 253 H C 2.290 177.533 175.328 -0.142 0.000 1.090 253 H CA 1.628 57.513 56.048 -0.271 0.000 1.327 253 H CB -0.098 29.396 29.762 -0.445 0.000 1.383 253 H HN 0.427 nan 8.280 nan 0.000 0.508 254 A N 1.164 123.885 122.820 -0.165 0.000 1.902 254 A HA -0.104 4.217 4.320 0.003 0.000 0.217 254 A C 2.724 180.286 177.584 -0.037 0.000 1.181 254 A CA 1.342 53.321 52.037 -0.096 0.000 0.623 254 A CB -0.746 18.200 19.000 -0.089 0.000 0.818 254 A HN 0.428 nan 8.150 nan 0.000 0.443 255 I N 0.044 120.586 120.570 -0.046 0.000 2.179 255 I HA -0.272 3.900 4.170 0.003 0.000 0.242 255 I C 2.136 178.250 176.117 -0.005 0.000 1.088 255 I CA 1.308 62.611 61.300 0.006 0.000 1.357 255 I CB -0.445 37.564 38.000 0.013 0.000 1.051 255 I HN 0.300 nan 8.210 nan 0.000 0.409 256 N N 0.086 118.757 118.700 -0.048 0.000 2.223 256 N HA -0.235 4.507 4.740 0.003 0.000 0.185 256 N C 1.789 177.274 175.510 -0.041 0.000 1.016 256 N CA 1.258 54.279 53.050 -0.048 0.000 0.863 256 N CB -0.456 37.995 38.487 -0.060 0.000 0.983 256 N HN 0.382 nan 8.380 nan 0.000 0.429 257 Y N 1.726 121.892 120.300 -0.223 0.000 2.181 257 Y HA -0.153 4.399 4.550 0.002 0.000 0.288 257 Y C 2.238 178.116 175.900 -0.037 0.000 1.146 257 Y CA 1.113 59.109 58.100 -0.173 0.000 1.164 257 Y CB -0.384 37.919 38.460 -0.261 0.000 0.982 257 Y HN -0.204 nan 8.280 nan 0.000 0.515 258 V N 0.783 120.701 119.914 0.006 0.000 2.343 258 V HA -0.318 3.803 4.120 0.003 0.000 0.247 258 V C 2.370 178.433 176.094 -0.052 0.000 1.051 258 V CA 2.303 64.588 62.300 -0.026 0.000 1.036 258 V CB -0.594 31.253 31.823 0.041 0.000 0.654 258 V HN 0.349 nan 8.190 nan 0.000 0.451 259 R N -0.088 120.395 120.500 -0.028 0.000 2.096 259 R HA -0.180 4.161 4.340 0.003 0.000 0.235 259 R C 2.258 178.524 176.300 -0.056 0.000 1.127 259 R CA 1.788 57.873 56.100 -0.025 0.000 0.968 259 R CB -0.255 30.038 30.300 -0.010 0.000 0.861 259 R HN 0.635 nan 8.270 nan 0.000 0.440 260 E N -1.065 119.087 120.200 -0.081 0.000 2.122 260 E HA -0.125 4.226 4.350 0.003 0.000 0.190 260 E C 1.828 178.360 176.600 -0.113 0.000 0.977 260 E CA 0.690 57.041 56.400 -0.081 0.000 0.820 260 E CB 0.039 29.702 29.700 -0.061 0.000 0.770 260 E HN 0.401 nan 8.360 nan 0.000 0.462 261 H N -0.135 118.733 119.070 -0.335 0.000 2.639 261 H HA 0.196 4.753 4.556 0.003 0.000 0.267 261 H C 0.190 175.372 175.328 -0.243 0.000 0.958 261 H CA 0.542 56.363 56.048 -0.378 0.000 1.221 261 H CB 0.586 29.858 29.762 -0.818 0.000 1.446 261 H HN 0.024 nan 8.280 nan 0.000 0.512 262 N N 0.298 118.891 118.700 -0.179 0.000 2.480 262 N HA 0.206 4.948 4.740 0.003 0.000 0.281 262 N C 1.020 176.474 175.510 -0.094 0.000 1.381 262 N CA 0.241 53.210 53.050 -0.136 0.000 0.903 262 N CB 1.093 39.552 38.487 -0.047 0.000 1.274 262 N HN 0.185 nan 8.380 nan 0.000 0.505 263 A N 0.853 123.612 122.820 -0.102 0.000 1.933 263 A HA -0.206 4.116 4.320 0.003 0.000 0.218 263 A C 2.124 179.675 177.584 -0.055 0.000 1.175 263 A CA 1.324 53.323 52.037 -0.063 0.000 0.628 263 A CB -0.230 18.732 19.000 -0.062 0.000 0.814 263 A HN 0.316 nan 8.150 nan 0.000 0.444 264 K N -0.411 119.943 120.400 -0.077 0.000 2.026 264 K HA -0.219 4.102 4.320 0.003 0.000 0.208 264 K C 1.831 178.399 176.600 -0.054 0.000 1.048 264 K CA 1.841 58.089 56.287 -0.064 0.000 0.929 264 K CB -0.131 32.322 32.500 -0.078 0.000 0.713 264 K HN 0.397 nan 8.250 nan 0.000 0.439 265 E N 0.623 120.787 120.200 -0.060 0.000 2.072 265 E HA -0.141 4.211 4.350 0.003 0.000 0.191 265 E C 1.841 178.423 176.600 -0.029 0.000 0.985 265 E CA 0.673 57.043 56.400 -0.051 0.000 0.801 265 E CB -0.146 29.522 29.700 -0.055 0.000 0.750 265 E HN 0.140 nan 8.360 nan 0.000 0.452 266 L N 1.299 122.518 121.223 -0.007 0.000 2.012 266 L HA -0.194 4.148 4.340 0.003 0.000 0.210 266 L C 1.994 178.893 176.870 0.049 0.000 1.073 266 L CA 1.798 56.670 54.840 0.053 0.000 0.748 266 L CB -1.016 41.086 42.059 0.072 0.000 0.891 266 L HN 0.170 nan 8.230 nan 0.000 0.431 267 D N -0.321 120.084 120.400 0.008 0.000 2.097 267 D HA -0.186 4.456 4.640 0.003 0.000 0.195 267 D C 2.362 178.657 176.300 -0.008 0.000 0.989 267 D CA 1.097 55.094 54.000 -0.004 0.000 0.827 267 D CB 0.025 40.813 40.800 -0.021 0.000 0.966 267 D HN 0.330 nan 8.370 nan 0.000 0.456 268 I N 0.229 120.786 120.570 -0.022 0.000 2.264 268 I HA -0.247 3.925 4.170 0.003 0.000 0.248 268 I C 2.012 178.115 176.117 -0.023 0.000 1.111 268 I CA 0.663 61.942 61.300 -0.034 0.000 1.382 268 I CB -0.069 37.900 38.000 -0.051 0.000 1.060 268 I HN 0.035 nan 8.210 nan 0.000 0.418 269 L N 0.530 121.748 121.223 -0.008 0.000 2.591 269 L HA 0.068 4.410 4.340 0.003 0.000 0.228 269 L C 0.251 177.158 176.870 0.063 0.000 1.133 269 L CA 0.049 54.890 54.840 0.002 0.000 0.880 269 L CB -0.498 41.542 42.059 -0.031 0.000 1.033 269 L HN 0.314 nan 8.230 nan 0.000 0.450 270 N N 0.326 119.059 118.700 0.055 0.000 2.727 270 N HA -0.263 4.479 4.740 0.003 0.000 0.249 270 N C -0.622 174.957 175.510 0.115 0.000 1.048 270 N CA 0.989 54.071 53.050 0.054 0.000 0.714 270 N CB -1.208 37.297 38.487 0.029 0.000 0.959 270 N HN 0.234 nan 8.380 nan 0.000 0.544 271 F N 0.790 120.710 119.950 -0.050 0.000 2.540 271 F HA 0.322 4.850 4.527 0.003 0.000 0.317 271 F C -0.300 175.473 175.800 -0.045 0.000 1.104 271 F CA -0.890 57.079 58.000 -0.051 0.000 0.913 271 F CB 1.258 40.222 39.000 -0.060 0.000 1.170 271 F HN -0.087 nan 8.300 nan 0.000 0.450 272 E N 6.867 126.633 120.200 -0.724 0.000 2.073 272 E HA 0.235 4.587 4.350 0.003 0.000 0.269 272 E C -1.316 174.902 176.600 -0.635 0.000 0.917 272 E CA -0.944 55.167 56.400 -0.482 0.000 0.757 272 E CB 2.160 31.660 29.700 -0.333 0.000 1.111 272 E HN 0.421 nan 8.360 nan 0.000 0.410 273 L N 3.186 124.278 121.223 -0.219 0.000 2.278 273 L HA 0.172 4.514 4.340 0.003 0.000 0.287 273 L C -0.295 176.562 176.870 -0.022 0.000 1.072 273 L CA -0.359 54.485 54.840 0.006 0.000 0.819 273 L CB 0.383 42.572 42.059 0.217 0.000 1.176 273 L HN 0.275 nan 8.230 nan 0.000 0.435 274 E N 3.149 123.339 120.200 -0.016 0.000 2.392 274 E HA 0.107 4.458 4.350 0.003 0.000 0.264 274 E C -0.385 176.222 176.600 0.012 0.000 1.024 274 E CA -0.004 56.386 56.400 -0.017 0.000 0.903 274 E CB 0.348 30.042 29.700 -0.010 0.000 0.963 274 E HN 0.554 nan 8.360 nan 0.000 0.432 275 E N 3.354 123.554 120.200 -0.001 0.000 2.366 275 E HA 0.053 4.405 4.350 0.003 0.000 0.266 275 E C -2.055 174.559 176.600 0.023 0.000 1.015 275 E CA -1.743 54.661 56.400 0.007 0.000 0.906 275 E CB 0.367 30.065 29.700 -0.002 0.000 0.979 275 E HN 0.172 nan 8.360 nan 0.000 0.443 276 P HA 0.043 nan 4.420 nan 0.000 0.268 276 P C -1.349 175.997 177.300 0.076 0.000 1.205 276 P CA 0.212 63.366 63.100 0.090 0.000 0.771 276 P CB 0.490 32.242 31.700 0.086 0.000 0.858 277 K N 2.646 123.128 120.400 0.137 0.000 2.449 277 K HA 0.315 4.637 4.320 0.003 0.000 0.257 277 K C -0.223 176.413 176.600 0.061 0.000 0.989 277 K CA -0.809 55.524 56.287 0.076 0.000 0.916 277 K CB 0.897 33.440 32.500 0.072 0.000 1.136 277 K HN 0.202 nan 8.250 nan 0.000 0.439 278 L N 2.798 123.978 121.223 -0.072 0.000 2.553 278 L HA 0.208 4.549 4.340 0.003 0.000 0.185 278 L C -1.692 175.103 176.870 -0.125 0.000 1.137 278 L CA -1.499 53.207 54.840 -0.224 0.000 0.919 278 L CB -0.981 40.923 42.059 -0.259 0.000 1.560 278 L HN 0.530 nan 8.230 nan 0.000 0.515 279 P HA -0.234 nan 4.420 nan 0.000 0.237 279 P C -0.766 176.533 177.300 -0.001 0.000 1.046 279 P CA 0.890 63.921 63.100 -0.116 0.000 0.791 279 P CB -0.561 31.112 31.700 -0.045 0.000 0.660 280 F N 4.042 124.016 119.950 0.040 0.000 2.539 280 F HA 0.102 4.631 4.527 0.004 0.000 0.340 280 F C -0.970 174.889 175.800 0.099 0.000 1.185 280 F CA -2.090 55.934 58.000 0.040 0.000 1.333 280 F CB -0.279 38.706 39.000 -0.026 0.000 1.152 280 F HN 0.205 nan 8.300 nan 0.000 0.602 281 P HA 0.044 nan 4.420 nan 0.000 0.269 281 P C -1.068 176.405 177.300 0.288 0.000 1.209 281 P CA -0.067 63.169 63.100 0.228 0.000 0.776 281 P CB 0.512 32.317 31.700 0.174 0.000 0.876 282 R N 1.839 122.442 120.500 0.173 0.000 2.387 282 R HA 0.533 4.874 4.340 0.003 0.000 0.314 282 R C -1.059 175.375 176.300 0.223 0.000 0.958 282 R CA -0.883 55.273 56.100 0.094 0.000 0.846 282 R CB 0.696 30.812 30.300 -0.305 0.000 1.147 282 R HN 0.196 nan 8.270 nan 0.000 0.447 283 V N 2.520 122.650 119.914 0.360 0.000 2.407 283 V HA 0.207 4.328 4.120 0.003 0.000 0.291 283 V C 0.518 176.862 176.094 0.417 0.000 1.018 283 V CA -0.826 61.679 62.300 0.343 0.000 0.842 283 V CB 1.624 33.621 31.823 0.292 0.000 0.996 283 V HN 0.933 nan 8.190 nan 0.000 0.426 284 S N 4.020 119.923 115.700 0.338 0.000 2.573 284 S HA 0.083 4.555 4.470 0.003 0.000 0.277 284 S C 0.975 175.617 174.600 0.071 0.000 1.346 284 S CA 0.090 58.377 58.200 0.145 0.000 1.034 284 S CB 0.382 63.592 63.200 0.016 0.000 0.879 284 S HN 0.752 nan 8.310 nan 0.000 0.528 285 Y N 1.690 121.875 120.300 -0.191 0.000 2.207 285 Y HA -0.194 4.358 4.550 0.003 0.000 0.287 285 Y C 1.615 177.432 175.900 -0.139 0.000 1.156 285 Y CA 2.380 60.303 58.100 -0.297 0.000 1.182 285 Y CB -0.517 37.621 38.460 -0.536 0.000 0.979 285 Y HN 0.744 nan 8.280 nan 0.000 0.521 286 D N 0.297 120.763 120.400 0.110 0.000 2.092 286 D HA -0.195 4.447 4.640 0.003 0.000 0.193 286 D C 2.055 178.347 176.300 -0.013 0.000 0.994 286 D CA 1.731 55.815 54.000 0.139 0.000 0.828 286 D CB -0.335 40.584 40.800 0.199 0.000 0.963 286 D HN 0.195 nan 8.370 nan 0.000 0.450 287 K N 1.020 121.412 120.400 -0.013 0.000 2.097 287 K HA -0.001 4.321 4.320 0.003 0.000 0.206 287 K C 1.782 178.314 176.600 -0.114 0.000 1.049 287 K CA 1.459 57.723 56.287 -0.038 0.000 0.933 287 K CB -0.585 31.922 32.500 0.010 0.000 0.717 287 K HN 0.037 nan 8.250 nan 0.000 0.442 288 A N 0.296 123.033 122.820 -0.139 0.000 1.902 288 A HA -0.102 4.220 4.320 0.003 0.000 0.217 288 A C 2.042 179.475 177.584 -0.251 0.000 1.181 288 A CA 1.532 53.456 52.037 -0.188 0.000 0.623 288 A CB -0.630 18.275 19.000 -0.157 0.000 0.818 288 A HN 0.285 nan 8.150 nan 0.000 0.443 289 L N -0.199 120.828 121.223 -0.327 0.000 2.093 289 L HA -0.134 4.207 4.340 0.003 0.000 0.208 289 L C 2.416 179.191 176.870 -0.158 0.000 1.085 289 L CA 2.137 56.809 54.840 -0.280 0.000 0.755 289 L CB -0.627 41.233 42.059 -0.332 0.000 0.904 289 L HN 0.622 nan 8.230 nan 0.000 0.435 290 E N -0.021 120.101 120.200 -0.129 0.000 2.051 290 E HA -0.227 4.125 4.350 0.003 0.000 0.192 290 E C 2.349 178.865 176.600 -0.140 0.000 0.991 290 E CA 1.354 57.696 56.400 -0.096 0.000 0.799 290 E CB -0.100 29.559 29.700 -0.068 0.000 0.748 290 E HN 0.469 nan 8.360 nan 0.000 0.449 291 I N 1.005 121.443 120.570 -0.219 0.000 2.163 291 I HA -0.323 3.849 4.170 0.003 0.000 0.243 291 I C 2.544 178.505 176.117 -0.259 0.000 1.085 291 I CA 1.013 62.102 61.300 -0.351 0.000 1.347 291 I CB -0.245 37.373 38.000 -0.637 0.000 1.044 291 I HN 0.213 nan 8.210 nan 0.000 0.408 292 L N 0.317 121.416 121.223 -0.206 0.000 2.042 292 L HA -0.173 4.169 4.340 0.003 0.000 0.210 292 L C 2.679 179.494 176.870 -0.091 0.000 1.076 292 L CA 1.616 56.376 54.840 -0.134 0.000 0.749 292 L CB -1.156 40.831 42.059 -0.119 0.000 0.893 292 L HN 0.354 nan 8.230 nan 0.000 0.432 293 G N -0.432 108.315 108.800 -0.087 0.000 2.446 293 G HA2 -0.274 3.687 3.960 0.003 0.000 0.217 293 G HA3 -0.274 3.687 3.960 0.003 0.000 0.217 293 G C 1.093 175.967 174.900 -0.043 0.000 1.168 293 G CA 0.936 46.003 45.100 -0.054 0.000 0.771 293 G HN 0.304 nan 8.290 nan 0.000 0.551 294 D N 0.164 120.532 120.400 -0.054 0.000 2.310 294 D HA -0.003 4.639 4.640 0.003 0.000 0.212 294 D C 2.228 178.516 176.300 -0.021 0.000 0.965 294 D CA 0.353 54.333 54.000 -0.033 0.000 0.879 294 D CB -0.019 40.761 40.800 -0.033 0.000 0.921 294 D HN 0.315 nan 8.370 nan 0.000 0.510 295 L N -0.974 120.230 121.223 -0.032 0.000 2.592 295 L HA 0.225 4.566 4.340 0.003 0.000 0.227 295 L C 1.466 178.330 176.870 -0.010 0.000 1.127 295 L CA 0.216 55.048 54.840 -0.012 0.000 0.884 295 L CB 0.112 42.162 42.059 -0.015 0.000 1.065 295 L HN 0.083 nan 8.230 nan 0.000 0.457 296 G N 0.616 109.407 108.800 -0.015 0.000 2.159 296 G HA2 -0.320 3.642 3.960 0.003 0.000 0.256 296 G HA3 -0.320 3.642 3.960 0.003 0.000 0.256 296 G C 0.200 175.094 174.900 -0.011 0.000 0.977 296 G CA 0.244 45.339 45.100 -0.010 0.000 0.652 296 G HN 0.283 nan 8.290 nan 0.000 0.531 297 K N 0.976 121.364 120.400 -0.020 0.000 2.253 297 K HA 0.578 4.900 4.320 0.003 0.000 0.277 297 K C 0.037 176.623 176.600 -0.024 0.000 1.053 297 K CA -0.762 55.513 56.287 -0.019 0.000 0.892 297 K CB 0.977 33.464 32.500 -0.023 0.000 1.102 297 K HN 0.232 nan 8.250 nan 0.000 0.469 298 E N 4.309 124.502 120.200 -0.012 0.000 2.200 298 E HA 0.390 4.742 4.350 0.003 0.000 0.283 298 E C -1.228 175.368 176.600 -0.007 0.000 1.015 298 E CA -0.325 56.071 56.400 -0.008 0.000 0.819 298 E CB 0.435 30.137 29.700 0.004 0.000 1.081 298 E HN 0.530 nan 8.360 nan 0.000 0.397 299 I N 6.849 127.411 120.570 -0.014 0.000 2.500 299 I HA 0.321 4.493 4.170 0.003 0.000 0.286 299 I C -2.337 173.792 176.117 0.022 0.000 1.063 299 I CA -2.236 59.060 61.300 -0.006 0.000 1.062 299 I CB 2.034 40.005 38.000 -0.049 0.000 1.223 299 I HN 0.507 nan 8.210 nan 0.000 0.435 300 P HA -0.014 nan 4.420 nan 0.000 0.271 300 P C -0.770 176.644 177.300 0.191 0.000 1.216 300 P CA -0.231 62.940 63.100 0.118 0.000 0.771 300 P CB 0.360 32.123 31.700 0.104 0.000 0.864 301 W N 3.241 124.594 121.300 0.087 0.000 2.347 301 W HA 0.319 4.981 4.660 0.003 0.000 0.333 301 W C 1.212 177.831 176.519 0.166 0.000 1.383 301 W CA 2.198 59.649 57.345 0.177 0.000 1.283 301 W CB 0.016 29.553 29.460 0.128 0.000 1.253 301 W HN 0.795 nan 8.180 nan 0.000 0.563 302 G N 2.996 111.742 108.800 -0.090 0.000 2.316 302 G HA2 -0.257 3.705 3.960 0.003 0.000 0.203 302 G HA3 -0.257 3.705 3.960 0.003 0.000 0.203 302 G C 0.047 174.891 174.900 -0.093 0.000 0.999 302 G CA -0.084 44.946 45.100 -0.116 0.000 0.649 302 G HN 0.523 nan 8.290 nan 0.000 0.489 303 E N 0.985 121.203 120.200 0.029 0.000 2.248 303 E HA 0.440 4.792 4.350 0.003 0.000 0.272 303 E C -0.731 175.941 176.600 0.119 0.000 1.008 303 E CA -0.744 55.688 56.400 0.053 0.000 0.856 303 E CB 0.844 30.584 29.700 0.068 0.000 1.120 303 E HN 0.115 nan 8.360 nan 0.000 0.397 304 D N 2.317 122.775 120.400 0.096 0.000 2.382 304 D HA 0.090 4.732 4.640 0.003 0.000 0.240 304 D C -0.134 176.269 176.300 0.171 0.000 1.146 304 D CA 0.030 54.132 54.000 0.171 0.000 0.897 304 D CB 0.617 41.470 40.800 0.089 0.000 1.197 304 D HN 0.376 nan 8.370 nan 0.000 0.432 305 I N 2.612 123.313 120.570 0.218 0.000 2.496 305 I HA -0.017 4.154 4.170 0.003 0.000 0.285 305 I C 0.805 176.984 176.117 0.102 0.000 1.080 305 I CA -0.561 60.812 61.300 0.120 0.000 1.404 305 I CB 0.775 38.843 38.000 0.114 0.000 1.403 305 I HN 0.364 nan 8.210 nan 0.000 0.539 306 D N 3.295 123.735 120.400 0.067 0.000 2.478 306 D HA 0.128 4.770 4.640 0.003 0.000 0.269 306 D C 0.896 177.235 176.300 0.065 0.000 1.232 306 D CA -0.589 53.449 54.000 0.063 0.000 1.059 306 D CB 0.285 41.113 40.800 0.046 0.000 1.104 306 D HN 0.432 nan 8.370 nan 0.000 0.566 307 T N -0.920 113.673 114.554 0.065 0.000 2.746 307 T HA -0.180 4.171 4.350 0.003 0.000 0.267 307 T C 1.489 176.221 174.700 0.053 0.000 1.039 307 T CA 1.673 63.814 62.100 0.067 0.000 1.142 307 T CB -0.299 68.614 68.868 0.075 0.000 0.866 307 T HN 0.610 nan 8.240 nan 0.000 0.444 308 E N 0.585 120.810 120.200 0.042 0.000 2.077 308 E HA -0.123 4.228 4.350 0.003 0.000 0.193 308 E C 2.475 179.095 176.600 0.032 0.000 0.989 308 E CA 1.186 57.605 56.400 0.032 0.000 0.800 308 E CB -0.439 29.275 29.700 0.023 0.000 0.746 308 E HN 0.521 nan 8.360 nan 0.000 0.452 309 G N 0.723 109.542 108.800 0.032 0.000 2.418 309 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 309 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 309 G C 1.325 176.255 174.900 0.049 0.000 1.158 309 G CA 0.833 45.947 45.100 0.024 0.000 0.771 309 G HN 0.313 nan 8.290 nan 0.000 0.545 310 E N -0.135 120.109 120.200 0.072 0.000 2.058 310 E HA -0.157 4.195 4.350 0.003 0.000 0.194 310 E C 2.516 179.177 176.600 0.101 0.000 0.997 310 E CA 0.805 57.267 56.400 0.104 0.000 0.801 310 E CB -0.151 29.605 29.700 0.093 0.000 0.746 310 E HN 0.369 nan 8.360 nan 0.000 0.450 311 R N 0.900 121.442 120.500 0.070 0.000 2.083 311 R HA -0.171 4.171 4.340 0.003 0.000 0.237 311 R C 2.408 178.745 176.300 0.060 0.000 1.137 311 R CA 1.240 57.376 56.100 0.060 0.000 0.951 311 R CB -0.251 30.074 30.300 0.042 0.000 0.851 311 R HN 0.144 nan 8.270 nan 0.000 0.434 312 L N 0.479 121.732 121.223 0.050 0.000 2.046 312 L HA -0.203 4.139 4.340 0.003 0.000 0.208 312 L C 2.461 179.368 176.870 0.062 0.000 1.077 312 L CA 1.161 56.028 54.840 0.045 0.000 0.747 312 L CB -0.348 41.723 42.059 0.020 0.000 0.896 312 L HN 0.274 nan 8.230 nan 0.000 0.432 313 L N -0.698 120.558 121.223 0.056 0.000 2.056 313 L HA -0.102 4.240 4.340 0.003 0.000 0.207 313 L C 2.686 179.588 176.870 0.053 0.000 1.078 313 L CA 1.262 56.126 54.840 0.040 0.000 0.749 313 L CB -1.067 41.042 42.059 0.083 0.000 0.901 313 L HN 0.297 nan 8.230 nan 0.000 0.433 314 G N -0.059 108.821 108.800 0.133 0.000 2.446 314 G HA2 -0.333 3.628 3.960 0.003 0.000 0.217 314 G HA3 -0.333 3.628 3.960 0.003 0.000 0.217 314 G C 1.664 176.601 174.900 0.061 0.000 1.168 314 G CA 1.014 46.198 45.100 0.140 0.000 0.771 314 G HN 0.280 nan 8.290 nan 0.000 0.551 315 K N -0.777 119.659 120.400 0.061 0.000 2.057 315 K HA -0.151 4.170 4.320 0.003 0.000 0.207 315 K C 2.186 178.802 176.600 0.028 0.000 1.049 315 K CA 1.275 57.585 56.287 0.037 0.000 0.931 315 K CB -0.372 32.153 32.500 0.043 0.000 0.714 315 K HN 0.391 nan 8.250 nan 0.000 0.440 316 Y N 0.550 120.808 120.300 -0.071 0.000 2.181 316 Y HA -0.220 4.332 4.550 0.003 0.000 0.288 316 Y C 1.996 177.818 175.900 -0.129 0.000 1.146 316 Y CA 1.609 59.654 58.100 -0.092 0.000 1.164 316 Y CB 0.084 38.485 38.460 -0.098 0.000 0.982 316 Y HN 0.065 nan 8.280 nan 0.000 0.515 317 M N -0.950 118.636 119.600 -0.024 0.000 2.229 317 M HA -0.150 4.332 4.480 0.003 0.000 0.264 317 M C 2.157 178.378 176.300 -0.132 0.000 1.063 317 M CA 1.331 56.539 55.300 -0.152 0.000 1.114 317 M CB -0.975 31.392 32.600 -0.389 0.000 1.387 317 M HN 0.499 nan 8.290 nan 0.000 0.420 318 M N 0.956 120.501 119.600 -0.091 0.000 2.123 318 M HA -0.092 4.389 4.480 0.003 0.000 0.263 318 M C 1.792 178.027 176.300 -0.108 0.000 1.069 318 M CA 1.872 57.129 55.300 -0.072 0.000 1.133 318 M CB -0.465 32.113 32.600 -0.037 0.000 1.356 318 M HN 0.229 nan 8.290 nan 0.000 0.415 319 E N -0.407 119.706 120.200 -0.146 0.000 2.077 319 E HA -0.177 4.174 4.350 0.003 0.000 0.193 319 E C 1.489 177.957 176.600 -0.220 0.000 0.989 319 E CA 1.647 57.943 56.400 -0.173 0.000 0.800 319 E CB -0.227 29.358 29.700 -0.192 0.000 0.746 319 E HN 0.657 nan 8.360 nan 0.000 0.452 320 N N -0.569 117.939 118.700 -0.321 0.000 2.388 320 N HA -0.006 4.736 4.740 0.003 0.000 0.176 320 N C 0.872 176.275 175.510 -0.177 0.000 1.062 320 N CA 0.433 53.292 53.050 -0.317 0.000 0.895 320 N CB 0.670 38.811 38.487 -0.577 0.000 1.018 320 N HN -0.029 nan 8.380 nan 0.000 0.456 321 E N -0.199 119.917 120.200 -0.141 0.000 2.676 321 E HA 0.083 4.435 4.350 0.003 0.000 0.225 321 E C -0.541 176.026 176.600 -0.055 0.000 0.944 321 E CA -0.086 56.268 56.400 -0.077 0.000 1.156 321 E CB 0.147 29.814 29.700 -0.055 0.000 1.117 321 E HN 0.250 nan 8.360 nan 0.000 0.523 322 N N 1.132 119.791 118.700 -0.068 0.000 2.727 322 N HA -0.220 4.521 4.740 0.003 0.000 0.249 322 N C -0.822 174.669 175.510 -0.032 0.000 1.048 322 N CA 0.463 53.484 53.050 -0.048 0.000 0.714 322 N CB -0.450 38.013 38.487 -0.040 0.000 0.959 322 N HN 0.126 nan 8.380 nan 0.000 0.544 323 A N 0.600 123.398 122.820 -0.037 0.000 2.277 323 A HA 0.536 4.858 4.320 0.003 0.000 0.318 323 A C -1.609 175.959 177.584 -0.026 0.000 1.339 323 A CA -1.271 50.748 52.037 -0.030 0.000 0.875 323 A CB 1.138 20.130 19.000 -0.013 0.000 1.158 323 A HN 0.175 nan 8.150 nan 0.000 0.514 324 P HA 0.042 nan 4.420 nan 0.000 0.222 324 P C -0.192 177.086 177.300 -0.038 0.000 1.153 324 P CA 0.878 63.999 63.100 0.034 0.000 0.798 324 P CB 0.132 31.897 31.700 0.109 0.000 0.796 325 L N -0.453 120.559 121.223 -0.352 0.000 2.362 325 L HA 0.514 4.855 4.340 0.003 0.000 0.275 325 L C -0.590 175.951 176.870 -0.549 0.000 0.998 325 L CA -1.133 53.255 54.840 -0.753 0.000 0.820 325 L CB 1.542 42.549 42.059 -1.753 0.000 1.270 325 L HN -0.004 nan 8.230 nan 0.000 0.415 326 Y N 0.924 120.916 120.300 -0.515 0.000 2.624 326 Y HA 0.674 5.226 4.550 0.003 0.000 0.334 326 Y C -1.848 173.911 175.900 -0.235 0.000 1.155 326 Y CA -1.559 56.391 58.100 -0.250 0.000 1.046 326 Y CB 1.078 39.498 38.460 -0.065 0.000 1.316 326 Y HN 0.243 nan 8.280 nan 0.000 0.457 327 F N 2.806 122.731 119.950 -0.041 0.000 2.421 327 F HA 0.597 5.125 4.527 0.002 0.000 0.337 327 F C -0.364 175.483 175.800 0.078 0.000 1.105 327 F CA -0.719 57.240 58.000 -0.068 0.000 1.049 327 F CB 1.522 40.484 39.000 -0.063 0.000 1.139 327 F HN 0.342 nan 8.300 nan 0.000 0.479 328 L N 4.951 126.354 121.223 0.300 0.000 2.289 328 L HA 0.474 4.816 4.340 0.003 0.000 0.285 328 L C -0.562 176.672 176.870 0.607 0.000 1.049 328 L CA -0.615 54.461 54.840 0.393 0.000 0.804 328 L CB 0.865 43.092 42.059 0.279 0.000 1.195 328 L HN 0.720 nan 8.230 nan 0.000 0.428 329 Y N 0.202 120.630 120.300 0.213 0.000 2.840 329 Y HA 0.359 4.911 4.550 0.003 0.000 0.324 329 Y C -0.651 175.341 175.900 0.154 0.000 1.378 329 Y CA -1.418 56.866 58.100 0.306 0.000 1.077 329 Y CB 1.124 39.780 38.460 0.327 0.000 1.361 329 Y HN 0.486 nan 8.280 nan 0.000 0.459 330 Q N 0.365 120.099 119.800 -0.111 0.000 2.452 330 Q HA -0.249 4.093 4.340 0.003 0.000 0.318 330 Q C -1.502 174.430 176.000 -0.113 0.000 1.386 330 Q CA 0.633 56.316 55.803 -0.199 0.000 0.872 330 Q CB -1.738 26.651 28.738 -0.582 0.000 1.151 330 Q HN 0.514 nan 8.270 nan 0.000 0.417 331 Y N -0.024 120.208 120.300 -0.114 0.000 2.426 331 Y HA 0.126 4.678 4.550 0.003 0.000 0.344 331 Y C -1.582 174.039 175.900 -0.465 0.000 1.256 331 Y CA -1.736 56.125 58.100 -0.399 0.000 1.451 331 Y CB 0.145 38.429 38.460 -0.293 0.000 1.342 331 Y HN 0.120 nan 8.280 nan 0.000 0.600 332 P HA 0.013 nan 4.420 nan 0.000 0.268 332 P C 0.135 177.320 177.300 -0.190 0.000 1.204 332 P CA 0.445 63.257 63.100 -0.479 0.000 0.768 332 P CB 0.773 31.903 31.700 -0.951 0.000 0.842 333 S N 2.434 118.112 115.700 -0.037 0.000 2.400 333 S HA -0.205 4.267 4.470 0.003 0.000 0.232 333 S C 1.491 176.050 174.600 -0.070 0.000 1.025 333 S CA 1.503 59.683 58.200 -0.033 0.000 0.993 333 S CB -0.634 62.577 63.200 0.017 0.000 0.808 333 S HN 0.688 nan 8.310 nan 0.000 0.478 334 E N 1.393 121.561 120.200 -0.054 0.000 2.338 334 E HA 0.043 4.394 4.350 0.003 0.000 0.197 334 E C 1.651 178.195 176.600 -0.094 0.000 1.007 334 E CA 0.891 57.262 56.400 -0.049 0.000 0.849 334 E CB -0.190 29.512 29.700 0.003 0.000 0.774 334 E HN 0.497 nan 8.360 nan 0.000 0.506 335 A N 0.543 123.272 122.820 -0.152 0.000 2.238 335 A HA 0.108 4.430 4.320 0.003 0.000 0.210 335 A C 0.712 178.178 177.584 -0.196 0.000 1.179 335 A CA 0.027 51.968 52.037 -0.159 0.000 0.827 335 A CB 0.243 19.130 19.000 -0.188 0.000 0.856 335 A HN -0.070 nan 8.150 nan 0.000 0.488 336 K N -0.186 120.083 120.400 -0.219 0.000 2.352 336 K HA 0.515 4.837 4.320 0.003 0.000 0.240 336 K C -3.111 173.284 176.600 -0.340 0.000 1.017 336 K CA -2.429 53.680 56.287 -0.298 0.000 0.851 336 K CB 0.848 33.161 32.500 -0.312 0.000 1.261 336 K HN -0.141 nan 8.250 nan 0.000 0.451 337 P HA 0.040 nan 4.420 nan 0.000 0.270 337 P C 0.654 177.510 177.300 -0.740 0.000 1.223 337 P CA -0.176 62.436 63.100 -0.814 0.000 0.785 337 P CB 0.138 30.863 31.700 -1.626 0.000 0.923 338 F N 0.255 119.905 119.950 -0.500 0.000 2.333 338 F HA -0.142 4.387 4.527 0.003 0.000 0.300 338 F C 1.474 177.116 175.800 -0.264 0.000 1.083 338 F CA 0.724 58.528 58.000 -0.327 0.000 1.395 338 F CB -1.935 36.902 39.000 -0.271 0.000 1.056 338 F HN 0.301 nan 8.300 nan 0.000 0.529 339 Y N -0.193 119.821 120.300 -0.477 0.000 2.490 339 Y HA 0.396 4.948 4.550 0.003 0.000 0.281 339 Y C 0.573 176.395 175.900 -0.131 0.000 1.174 339 Y CA -1.578 56.394 58.100 -0.213 0.000 1.295 339 Y CB -0.976 37.314 38.460 -0.282 0.000 1.062 339 Y HN -0.085 nan 8.280 nan 0.000 0.522 340 I N 2.855 123.299 120.570 -0.209 0.000 2.474 340 I HA 0.096 4.268 4.170 0.003 0.000 0.287 340 I C 0.299 176.380 176.117 -0.061 0.000 1.048 340 I CA -1.092 60.144 61.300 -0.106 0.000 1.383 340 I CB 1.094 38.986 38.000 -0.180 0.000 1.412 340 I HN 0.325 nan 8.210 nan 0.000 0.531 341 M N 6.164 125.742 119.600 -0.037 0.000 2.200 341 M HA 0.182 4.663 4.480 0.003 0.000 0.355 341 M C -0.069 176.203 176.300 -0.046 0.000 1.283 341 M CA -0.129 55.144 55.300 -0.045 0.000 1.124 341 M CB 0.411 32.983 32.600 -0.046 0.000 1.625 341 M HN 0.454 nan 8.290 nan 0.000 0.463 342 K N 3.481 123.866 120.400 -0.026 0.000 2.168 342 K HA 0.147 4.469 4.320 0.003 0.000 0.258 342 K C -1.237 175.370 176.600 0.011 0.000 1.010 342 K CA -0.344 55.962 56.287 0.032 0.000 0.929 342 K CB 0.490 33.016 32.500 0.044 0.000 0.998 342 K HN 0.505 nan 8.250 nan 0.000 0.479 343 Y N 2.390 122.702 120.300 0.020 0.000 2.650 343 Y HA -0.105 4.447 4.550 0.003 0.000 0.342 343 Y C 1.014 176.923 175.900 0.016 0.000 1.110 343 Y CA 0.323 58.437 58.100 0.023 0.000 1.438 343 Y CB -0.007 38.467 38.460 0.023 0.000 1.181 343 Y HN 0.638 nan 8.280 nan 0.000 0.526 344 D N 1.744 122.191 120.400 0.079 0.000 2.158 344 D HA -0.227 4.415 4.640 0.003 0.000 0.197 344 D C 1.146 177.492 176.300 0.077 0.000 0.995 344 D CA 1.664 55.696 54.000 0.054 0.000 0.846 344 D CB -0.041 40.773 40.800 0.024 0.000 0.941 344 D HN 0.673 nan 8.370 nan 0.000 0.456 345 N N -0.527 118.242 118.700 0.114 0.000 2.463 345 N HA -0.011 4.731 4.740 0.003 0.000 0.181 345 N C 0.505 176.062 175.510 0.080 0.000 1.078 345 N CA 0.291 53.396 53.050 0.091 0.000 0.902 345 N CB 0.467 39.012 38.487 0.097 0.000 0.970 345 N HN -0.041 nan 8.380 nan 0.000 0.451 346 K N 0.511 120.980 120.400 0.114 0.000 3.088 346 K HA 0.167 4.488 4.320 0.003 0.000 0.193 346 K C -2.461 174.198 176.600 0.098 0.000 1.176 346 K CA -1.224 55.101 56.287 0.064 0.000 0.907 346 K CB 1.080 33.579 32.500 -0.001 0.000 1.139 346 K HN -0.159 nan 8.250 nan 0.000 0.597 347 P HA -0.167 nan 4.420 nan 0.000 0.230 347 P C 0.710 178.065 177.300 0.091 0.000 1.158 347 P CA 0.795 63.948 63.100 0.088 0.000 0.769 347 P CB 0.271 32.001 31.700 0.050 0.000 0.807 348 E N 0.893 121.146 120.200 0.089 0.000 2.347 348 E HA -0.083 4.268 4.350 0.003 0.000 0.196 348 E C 1.105 177.832 176.600 0.212 0.000 1.008 348 E CA 0.385 56.868 56.400 0.138 0.000 0.852 348 E CB -0.617 29.143 29.700 0.099 0.000 0.783 348 E HN 0.385 nan 8.360 nan 0.000 0.505 349 I N -1.084 119.582 120.570 0.160 0.000 2.797 349 I HA 0.587 4.759 4.170 0.003 0.000 0.307 349 I C -0.128 176.126 176.117 0.229 0.000 1.033 349 I CA -1.312 60.071 61.300 0.138 0.000 1.071 349 I CB 2.137 40.157 38.000 0.034 0.000 1.255 349 I HN 0.043 nan 8.210 nan 0.000 0.445 350 C N 2.012 121.451 119.300 0.232 0.000 3.044 350 C HA 0.605 5.067 4.460 0.003 0.000 0.315 350 C C 0.426 175.608 174.990 0.320 0.000 1.320 350 C CA -0.984 58.181 59.018 0.246 0.000 1.582 350 C CB 1.981 29.765 27.740 0.073 0.000 2.039 350 C HN 0.952 nan 8.230 nan 0.000 0.466 351 R N 0.944 121.533 120.500 0.149 0.000 4.031 351 R HA 0.509 4.851 4.340 0.003 0.000 0.269 351 R C 0.326 176.744 176.300 0.197 0.000 1.668 351 R CA 0.168 56.357 56.100 0.148 0.000 1.432 351 R CB -0.111 30.144 30.300 -0.075 0.000 1.374 351 R HN 0.835 nan 8.270 nan 0.000 0.681 352 A N 1.096 124.040 122.820 0.206 0.000 2.311 352 A HA 0.797 5.119 4.320 0.003 0.000 0.334 352 A C -0.469 177.321 177.584 0.344 0.000 1.139 352 A CA -0.646 51.440 52.037 0.083 0.000 0.830 352 A CB 0.712 19.636 19.000 -0.127 0.000 1.234 352 A HN 0.385 nan 8.150 nan 0.000 0.483 353 F N -1.210 118.890 119.950 0.251 0.000 2.668 353 F HA 0.782 5.311 4.527 0.003 0.000 0.309 353 F C -1.511 174.475 175.800 0.310 0.000 1.117 353 F CA -1.114 57.131 58.000 0.408 0.000 0.951 353 F CB 1.385 40.597 39.000 0.354 0.000 1.323 353 F HN 0.361 nan 8.300 nan 0.000 0.451 354 D N 1.771 122.555 120.400 0.640 0.000 2.646 354 D HA 0.431 5.073 4.640 0.003 0.000 0.245 354 D C -1.379 175.127 176.300 0.343 0.000 1.099 354 D CA -0.259 53.969 54.000 0.379 0.000 0.849 354 D CB 2.738 43.688 40.800 0.250 0.000 1.448 354 D HN 0.744 nan 8.370 nan 0.000 0.489 355 L N 2.225 123.539 121.223 0.152 0.000 2.272 355 L HA 0.349 4.691 4.340 0.003 0.000 0.289 355 L C -0.596 176.105 176.870 -0.282 0.000 1.032 355 L CA -0.454 54.233 54.840 -0.255 0.000 0.810 355 L CB 0.762 42.643 42.059 -0.296 0.000 1.205 355 L HN 0.266 nan 8.230 nan 0.000 0.422 356 E N 4.664 124.573 120.200 -0.484 0.000 2.166 356 E HA 0.257 4.609 4.350 0.003 0.000 0.275 356 E C -1.528 174.941 176.600 -0.219 0.000 0.941 356 E CA -0.504 55.689 56.400 -0.344 0.000 0.784 356 E CB 2.571 31.944 29.700 -0.545 0.000 1.115 356 E HN 0.295 nan 8.360 nan 0.000 0.399 357 Y N 2.854 123.031 120.300 -0.204 0.000 2.338 357 Y HA 0.182 4.734 4.550 0.003 0.000 0.328 357 Y C 0.165 176.015 175.900 -0.083 0.000 0.965 357 Y CA -1.526 56.470 58.100 -0.174 0.000 1.208 357 Y CB 0.445 38.800 38.460 -0.176 0.000 1.132 357 Y HN 0.571 nan 8.280 nan 0.000 0.469 358 R N 3.484 124.114 120.500 0.216 0.000 3.322 358 R HA -0.231 4.111 4.340 0.003 0.000 0.253 358 R C 0.957 177.291 176.300 0.057 0.000 0.987 358 R CA 1.027 57.169 56.100 0.071 0.000 0.666 358 R CB -1.905 28.357 30.300 -0.063 0.000 1.072 358 R HN 1.210 nan 8.270 nan 0.000 0.447 359 G N -1.814 107.054 108.800 0.114 0.000 2.159 359 G HA2 -0.308 3.654 3.960 0.003 0.000 0.256 359 G HA3 -0.308 3.654 3.960 0.003 0.000 0.256 359 G C 0.069 175.009 174.900 0.067 0.000 0.977 359 G CA 0.066 45.234 45.100 0.112 0.000 0.652 359 G HN 0.327 nan 8.290 nan 0.000 0.531 360 V N 0.475 120.411 119.914 0.036 0.000 2.588 360 V HA 0.488 4.609 4.120 0.003 0.000 0.304 360 V C 0.469 176.562 176.094 -0.002 0.000 1.042 360 V CA -0.915 61.391 62.300 0.009 0.000 0.877 360 V CB 1.972 33.782 31.823 -0.023 0.000 0.996 360 V HN 0.427 nan 8.190 nan 0.000 0.425 361 E N 3.617 123.814 120.200 -0.004 0.000 2.417 361 E HA 0.068 4.420 4.350 0.003 0.000 0.261 361 E C 0.649 177.242 176.600 -0.011 0.000 1.000 361 E CA 0.063 56.457 56.400 -0.010 0.000 0.919 361 E CB 0.694 30.401 29.700 0.011 0.000 0.955 361 E HN 0.759 nan 8.360 nan 0.000 0.455 362 I N 0.882 121.447 120.570 -0.009 0.000 4.035 362 I HA 0.305 4.476 4.170 0.003 0.000 0.321 362 I C 0.458 176.594 176.117 0.032 0.000 1.289 362 I CA -0.480 60.826 61.300 0.011 0.000 1.236 362 I CB 0.825 38.843 38.000 0.030 0.000 1.076 362 I HN 0.197 nan 8.210 nan 0.000 0.418 363 S N 0.475 116.201 115.700 0.043 0.000 2.537 363 S HA 0.649 5.121 4.470 0.003 0.000 0.271 363 S C -0.684 173.990 174.600 0.122 0.000 1.148 363 S CA -0.235 58.031 58.200 0.110 0.000 0.868 363 S CB 1.745 65.016 63.200 0.118 0.000 1.115 363 S HN 0.481 nan 8.310 nan 0.000 0.461 364 S N 2.162 117.917 115.700 0.092 0.000 2.568 364 S HA 1.014 5.485 4.470 0.003 0.000 0.293 364 S C 0.078 174.595 174.600 -0.138 0.000 1.089 364 S CA -0.179 57.992 58.200 -0.049 0.000 0.945 364 S CB 1.489 64.634 63.200 -0.091 0.000 1.077 364 S HN 1.444 nan 8.310 nan 0.000 0.485 365 G N -0.595 107.813 108.800 -0.653 0.000 2.554 365 G HA2 0.823 4.785 3.960 0.003 0.000 0.306 365 G HA3 0.823 4.785 3.960 0.003 0.000 0.306 365 G C -0.427 173.881 174.900 -0.987 0.000 1.320 365 G CA -0.251 44.441 45.100 -0.679 0.000 0.800 365 G HN 1.788 nan 8.290 nan 0.000 0.481 366 G N -1.583 107.008 108.800 -0.348 0.000 2.316 366 G HA2 0.526 4.488 3.960 0.003 0.000 0.296 366 G HA3 0.526 4.488 3.960 0.003 0.000 0.296 366 G C -1.324 173.663 174.900 0.145 0.000 1.399 366 G CA -0.201 44.888 45.100 -0.018 0.000 0.833 366 G HN 0.741 nan 8.290 nan 0.000 0.565 367 Q N 0.236 120.117 119.800 0.136 0.000 2.288 367 Q HA 0.501 4.842 4.340 0.003 0.000 0.254 367 Q C 0.202 176.206 176.000 0.006 0.000 0.932 367 Q CA -0.557 55.282 55.803 0.060 0.000 0.902 367 Q CB 0.619 29.373 28.738 0.027 0.000 1.203 367 Q HN 0.439 nan 8.270 nan 0.000 0.415 368 R N 2.347 122.808 120.500 -0.066 0.000 2.543 368 R HA 0.208 4.550 4.340 0.003 0.000 0.268 368 R C -0.521 175.755 176.300 -0.040 0.000 1.067 368 R CA -0.756 55.313 56.100 -0.052 0.000 1.142 368 R CB 0.229 30.452 30.300 -0.129 0.000 1.110 368 R HN 0.625 nan 8.270 nan 0.000 0.549 369 E N 1.354 121.566 120.200 0.020 0.000 2.003 369 E HA 0.022 4.374 4.350 0.003 0.000 0.279 369 E C 0.404 177.036 176.600 0.054 0.000 1.132 369 E CA 0.070 56.466 56.400 -0.007 0.000 0.888 369 E CB -0.118 29.555 29.700 -0.045 0.000 1.056 369 E HN 0.591 nan 8.360 nan 0.000 0.399 370 H N 1.853 120.933 119.070 0.018 0.000 2.553 370 H HA 0.299 4.857 4.556 0.003 0.000 0.265 370 H C -0.134 175.335 175.328 0.234 0.000 0.964 370 H CA -0.293 55.887 56.048 0.220 0.000 1.156 370 H CB 0.235 30.041 29.762 0.073 0.000 1.411 370 H HN 0.083 nan 8.280 nan 0.000 0.558 371 R N 1.527 121.828 120.500 -0.332 0.000 2.196 371 R HA 0.079 4.420 4.340 0.003 0.000 0.340 371 R C 1.074 177.319 176.300 -0.093 0.000 1.043 371 R CA -0.311 55.658 56.100 -0.218 0.000 0.883 371 R CB 0.183 30.296 30.300 -0.310 0.000 1.078 371 R HN 0.383 nan 8.270 nan 0.000 0.462 372 H N 3.093 122.107 119.070 -0.095 0.000 2.289 372 H HA -0.208 4.349 4.556 0.003 0.000 0.296 372 H C 0.275 175.506 175.328 -0.162 0.000 1.091 372 H CA 2.252 58.214 56.048 -0.144 0.000 1.274 372 H CB 0.530 30.241 29.762 -0.085 0.000 1.364 372 H HN 0.561 nan 8.280 nan 0.000 0.490 373 D N 0.421 120.839 120.400 0.029 0.000 2.144 373 D HA -0.087 4.555 4.640 0.003 0.000 0.200 373 D C 2.575 178.799 176.300 -0.127 0.000 0.978 373 D CA 0.984 54.967 54.000 -0.027 0.000 0.833 373 D CB -0.258 40.563 40.800 0.035 0.000 0.961 373 D HN 0.494 nan 8.370 nan 0.000 0.470 374 I N 0.285 120.780 120.570 -0.125 0.000 2.252 374 I HA -0.211 3.960 4.170 0.003 0.000 0.245 374 I C 2.295 178.315 176.117 -0.162 0.000 1.102 374 I CA 0.386 61.610 61.300 -0.126 0.000 1.385 374 I CB -0.162 37.769 38.000 -0.116 0.000 1.064 374 I HN 0.011 nan 8.210 nan 0.000 0.414 375 L N 0.812 121.899 121.223 -0.227 0.000 2.012 375 L HA -0.177 4.165 4.340 0.003 0.000 0.210 375 L C 2.450 179.142 176.870 -0.298 0.000 1.073 375 L CA 1.844 56.528 54.840 -0.261 0.000 0.748 375 L CB -0.609 41.187 42.059 -0.439 0.000 0.891 375 L HN -0.022 nan 8.230 nan 0.000 0.431 376 V N -0.066 119.616 119.914 -0.386 0.000 2.287 376 V HA -0.275 3.847 4.120 0.003 0.000 0.248 376 V C 2.685 178.643 176.094 -0.227 0.000 1.053 376 V CA 1.929 64.025 62.300 -0.341 0.000 1.027 376 V CB -0.733 30.886 31.823 -0.339 0.000 0.646 376 V HN 0.476 nan 8.190 nan 0.000 0.447 377 E N -0.151 119.946 120.200 -0.171 0.000 2.110 377 E HA -0.235 4.117 4.350 0.003 0.000 0.193 377 E C 2.267 178.798 176.600 -0.115 0.000 0.988 377 E CA 1.238 57.567 56.400 -0.118 0.000 0.804 377 E CB -0.283 29.365 29.700 -0.086 0.000 0.745 377 E HN 0.700 nan 8.360 nan 0.000 0.458 378 Q N -0.064 119.663 119.800 -0.121 0.000 2.123 378 Q HA -0.024 4.317 4.340 0.003 0.000 0.199 378 Q C 2.372 178.300 176.000 -0.120 0.000 0.966 378 Q CA 0.690 56.445 55.803 -0.079 0.000 0.845 378 Q CB -0.050 28.670 28.738 -0.029 0.000 0.907 378 Q HN 0.293 nan 8.270 nan 0.000 0.439 379 I N 0.871 121.266 120.570 -0.292 0.000 2.226 379 I HA -0.307 3.865 4.170 0.003 0.000 0.245 379 I C 2.109 178.077 176.117 -0.249 0.000 1.100 379 I CA 1.297 62.290 61.300 -0.513 0.000 1.374 379 I CB -0.174 37.372 38.000 -0.757 0.000 1.057 379 I HN 0.119 nan 8.210 nan 0.000 0.413 380 K N 0.680 120.977 120.400 -0.172 0.000 2.057 380 K HA -0.196 4.126 4.320 0.003 0.000 0.207 380 K C 1.949 178.509 176.600 -0.068 0.000 1.049 380 K CA 1.475 57.703 56.287 -0.099 0.000 0.931 380 K CB -0.179 32.273 32.500 -0.080 0.000 0.714 380 K HN 0.377 nan 8.250 nan 0.000 0.440 381 E N 0.605 120.767 120.200 -0.064 0.000 2.204 381 E HA -0.134 4.218 4.350 0.003 0.000 0.195 381 E C 1.395 177.979 176.600 -0.026 0.000 0.990 381 E CA 0.733 57.111 56.400 -0.037 0.000 0.821 381 E CB 0.172 29.854 29.700 -0.031 0.000 0.750 381 E HN 0.083 nan 8.360 nan 0.000 0.477 382 K N -0.386 119.995 120.400 -0.031 0.000 2.487 382 K HA 0.044 4.365 4.320 0.003 0.000 0.192 382 K C 1.037 177.634 176.600 -0.004 0.000 1.027 382 K CA 0.682 56.966 56.287 -0.005 0.000 1.054 382 K CB 0.500 33.020 32.500 0.033 0.000 0.824 382 K HN 0.268 nan 8.250 nan 0.000 0.510 383 G N 1.136 109.925 108.800 -0.018 0.000 2.147 383 G HA2 -0.232 3.730 3.960 0.003 0.000 0.244 383 G HA3 -0.232 3.730 3.960 0.003 0.000 0.244 383 G C -0.283 174.615 174.900 -0.003 0.000 1.005 383 G CA -0.093 45.002 45.100 -0.009 0.000 0.713 383 G HN 0.132 nan 8.290 nan 0.000 0.515 384 L N -0.009 121.203 121.223 -0.017 0.000 2.313 384 L HA 0.539 4.881 4.340 0.003 0.000 0.268 384 L C 0.570 177.440 176.870 -0.000 0.000 1.010 384 L CA -1.210 53.638 54.840 0.013 0.000 0.814 384 L CB 1.536 43.617 42.059 0.036 0.000 1.304 384 L HN 0.296 nan 8.230 nan 0.000 0.441 385 N N 1.424 120.149 118.700 0.041 0.000 2.437 385 N HA 0.223 4.965 4.740 0.003 0.000 0.243 385 N C -1.901 173.652 175.510 0.072 0.000 1.041 385 N CA -1.345 51.719 53.050 0.025 0.000 0.940 385 N CB 1.416 39.906 38.487 0.004 0.000 1.133 385 N HN 0.319 nan 8.380 nan 0.000 0.506 386 P HA -0.155 nan 4.420 nan 0.000 0.218 386 P C 0.410 177.774 177.300 0.106 0.000 1.148 386 P CA 1.180 64.309 63.100 0.049 0.000 0.822 386 P CB 0.247 31.919 31.700 -0.047 0.000 0.784 387 E N -0.534 119.699 120.200 0.056 0.000 2.160 387 E HA -0.131 4.221 4.350 0.003 0.000 0.195 387 E C 1.815 178.437 176.600 0.037 0.000 0.991 387 E CA 1.163 57.594 56.400 0.052 0.000 0.810 387 E CB -0.477 29.240 29.700 0.028 0.000 0.742 387 E HN 0.247 nan 8.360 nan 0.000 0.466 388 S N 0.027 115.707 115.700 -0.034 0.000 2.474 388 S HA -0.049 4.422 4.470 0.003 0.000 0.235 388 S C 0.893 175.294 174.600 -0.331 0.000 0.997 388 S CA 0.699 58.768 58.200 -0.218 0.000 0.949 388 S CB -0.015 62.949 63.200 -0.393 0.000 0.766 388 S HN 0.206 nan 8.310 nan 0.000 0.517 389 F N 0.794 120.796 119.950 0.085 0.000 2.668 389 F HA 0.347 4.876 4.527 0.003 0.000 0.301 389 F C 1.682 177.589 175.800 0.179 0.000 1.106 389 F CA -0.450 57.639 58.000 0.148 0.000 1.289 389 F CB 0.206 39.230 39.000 0.040 0.000 1.006 389 F HN -0.034 nan 8.300 nan 0.000 0.535 390 E N 1.100 121.474 120.200 0.291 0.000 2.070 390 E HA -0.254 4.098 4.350 0.003 0.000 0.197 390 E C 2.105 178.862 176.600 0.263 0.000 1.004 390 E CA 1.770 58.315 56.400 0.241 0.000 0.805 390 E CB -0.440 29.376 29.700 0.193 0.000 0.744 390 E HN 0.523 nan 8.360 nan 0.000 0.451 391 F N -0.275 119.777 119.950 0.171 0.000 2.216 391 F HA -0.178 4.350 4.527 0.003 0.000 0.300 391 F C 2.294 178.231 175.800 0.230 0.000 1.085 391 F CA 1.293 59.390 58.000 0.162 0.000 1.326 391 F CB -1.183 37.885 39.000 0.112 0.000 1.027 391 F HN 0.104 nan 8.300 nan 0.000 0.497 392 Y N 0.837 120.585 120.300 -0.920 0.000 2.269 392 Y HA 0.112 4.664 4.550 0.003 0.000 0.294 392 Y C 1.974 177.882 175.900 0.014 0.000 1.120 392 Y CA 1.302 59.002 58.100 -0.667 0.000 1.159 392 Y CB -0.476 37.551 38.460 -0.721 0.000 1.024 392 Y HN 0.085 nan 8.280 nan 0.000 0.532 393 L N 0.972 122.214 121.223 0.031 0.000 2.131 393 L HA -0.222 4.120 4.340 0.003 0.000 0.210 393 L C 2.577 179.584 176.870 0.228 0.000 1.092 393 L CA 1.760 56.609 54.840 0.016 0.000 0.759 393 L CB -0.540 41.548 42.059 0.049 0.000 0.903 393 L HN 0.228 nan 8.230 nan 0.000 0.435 394 K N 0.691 121.194 120.400 0.170 0.000 2.103 394 K HA -0.195 4.127 4.320 0.003 0.000 0.207 394 K C 1.981 178.694 176.600 0.188 0.000 1.048 394 K CA 1.340 57.738 56.287 0.186 0.000 0.930 394 K CB -0.071 32.553 32.500 0.206 0.000 0.716 394 K HN 0.294 nan 8.250 nan 0.000 0.444 395 A N -0.089 122.795 122.820 0.108 0.000 2.172 395 A HA -0.041 4.281 4.320 0.003 0.000 0.216 395 A C 1.235 178.718 177.584 -0.169 0.000 1.154 395 A CA 0.724 52.737 52.037 -0.040 0.000 0.701 395 A CB -0.421 18.443 19.000 -0.227 0.000 0.789 395 A HN 0.338 nan 8.150 nan 0.000 0.465 396 F N -0.783 119.106 119.950 -0.102 0.000 2.765 396 F HA 0.195 4.724 4.527 0.003 0.000 0.302 396 F C 2.095 177.819 175.800 -0.128 0.000 1.111 396 F CA 0.309 58.263 58.000 -0.076 0.000 1.359 396 F CB 0.159 39.133 39.000 -0.044 0.000 1.097 396 F HN 0.104 nan 8.300 nan 0.000 0.577 397 R N -1.438 118.971 120.500 -0.152 0.000 2.290 397 R HA 0.100 4.442 4.340 0.003 0.000 0.197 397 R C -0.108 175.764 176.300 -0.712 0.000 0.913 397 R CA 0.489 56.252 56.100 -0.561 0.000 1.040 397 R CB 0.059 29.798 30.300 -0.936 0.000 0.992 397 R HN 0.288 nan 8.270 nan 0.000 0.500 398 Y N 0.042 120.322 120.300 -0.034 0.000 2.699 398 Y HA 0.349 4.900 4.550 0.003 0.000 0.282 398 Y C 0.393 176.271 175.900 -0.037 0.000 1.058 398 Y CA -0.461 57.618 58.100 -0.036 0.000 1.194 398 Y CB 1.537 39.975 38.460 -0.036 0.000 1.193 398 Y HN 0.104 nan 8.280 nan 0.000 0.562 399 G N 1.971 110.790 108.800 0.031 0.000 2.830 399 G HA2 -0.135 3.827 3.960 0.003 0.000 0.298 399 G HA3 -0.135 3.827 3.960 0.003 0.000 0.298 399 G C -0.986 173.894 174.900 -0.033 0.000 1.031 399 G CA -0.551 44.559 45.100 0.017 0.000 1.179 399 G HN 0.197 nan 8.290 nan 0.000 0.527 400 M N 4.752 124.324 119.600 -0.048 0.000 2.134 400 M HA 0.667 5.149 4.480 0.003 0.000 0.310 400 M C -2.213 174.022 176.300 -0.108 0.000 0.966 400 M CA -2.487 52.739 55.300 -0.123 0.000 0.922 400 M CB 1.772 34.281 32.600 -0.152 0.000 1.537 400 M HN 0.229 nan 8.290 nan 0.000 0.424 401 P HA 0.405 nan 4.420 nan 0.000 0.274 401 P C -2.872 174.123 177.300 -0.509 0.000 1.246 401 P CA -1.215 61.554 63.100 -0.551 0.000 0.795 401 P CB -0.613 30.354 31.700 -1.222 0.000 1.006 402 P HA 0.110 nan 4.420 nan 0.000 0.267 402 P C -0.606 176.492 177.300 -0.337 0.000 1.200 402 P CA 0.646 63.197 63.100 -0.915 0.000 0.772 402 P CB -0.056 31.246 31.700 -0.664 0.000 0.855 403 H N -0.974 117.947 119.070 -0.248 0.000 2.981 403 H HA 0.857 5.414 4.556 0.003 0.000 0.327 403 H C -0.785 174.540 175.328 -0.006 0.000 1.342 403 H CA -1.291 54.681 56.048 -0.125 0.000 1.123 403 H CB 0.891 30.567 29.762 -0.142 0.000 1.851 403 H HN 0.649 nan 8.280 nan 0.000 0.531 404 G N -1.357 107.523 108.800 0.133 0.000 2.623 404 G HA2 0.640 4.601 3.960 0.003 0.000 0.290 404 G HA3 0.640 4.601 3.960 0.003 0.000 0.290 404 G C -1.029 173.986 174.900 0.192 0.000 1.437 404 G CA -0.417 44.769 45.100 0.143 0.000 0.798 404 G HN 1.145 nan 8.290 nan 0.000 0.488 405 G N -1.624 107.305 108.800 0.216 0.000 2.490 405 G HA2 0.852 4.814 3.960 0.003 0.000 0.308 405 G HA3 0.852 4.814 3.960 0.003 0.000 0.308 405 G C -1.465 173.600 174.900 0.274 0.000 1.286 405 G CA 0.081 45.276 45.100 0.158 0.000 0.825 405 G HN 1.724 nan 8.290 nan 0.000 0.479 406 F N -2.185 117.900 119.950 0.225 0.000 2.713 406 F HA 0.812 5.340 4.527 0.002 0.000 0.311 406 F C -0.139 175.757 175.800 0.159 0.000 1.141 406 F CA -0.899 57.214 58.000 0.188 0.000 0.939 406 F CB 1.528 40.737 39.000 0.348 0.000 1.325 406 F HN 0.936 nan 8.300 nan 0.000 0.453 407 G N 1.875 110.910 108.800 0.392 0.000 2.544 407 G HA2 0.596 4.558 3.960 0.003 0.000 0.313 407 G HA3 0.596 4.558 3.960 0.003 0.000 0.313 407 G C -2.219 172.900 174.900 0.364 0.000 1.316 407 G CA -0.804 44.479 45.100 0.306 0.000 0.944 407 G HN 0.890 nan 8.290 nan 0.000 0.489 408 L N 3.250 124.706 121.223 0.388 0.000 2.319 408 L HA 0.609 4.950 4.340 0.003 0.000 0.281 408 L C 0.667 177.637 176.870 0.168 0.000 1.005 408 L CA -0.826 54.169 54.840 0.258 0.000 0.828 408 L CB 1.361 43.588 42.059 0.280 0.000 1.227 408 L HN 0.614 nan 8.230 nan 0.000 0.415 409 G N 2.675 111.541 108.800 0.111 0.000 2.358 409 G HA2 0.344 4.305 3.960 0.003 0.000 0.273 409 G HA3 0.344 4.305 3.960 0.003 0.000 0.273 409 G C 0.812 175.759 174.900 0.078 0.000 1.215 409 G CA 0.315 45.473 45.100 0.096 0.000 0.910 409 G HN 0.936 nan 8.290 nan 0.000 0.467 410 A N 2.920 125.801 122.820 0.101 0.000 1.902 410 A HA -0.036 4.285 4.320 0.003 0.000 0.217 410 A C 2.160 179.793 177.584 0.083 0.000 1.181 410 A CA 1.907 53.967 52.037 0.039 0.000 0.623 410 A CB -0.228 18.792 19.000 0.034 0.000 0.818 410 A HN 0.580 nan 8.150 nan 0.000 0.443 411 E N -0.191 120.088 120.200 0.132 0.000 2.047 411 E HA -0.116 4.236 4.350 0.003 0.000 0.191 411 E C 2.278 178.888 176.600 0.017 0.000 0.987 411 E CA 0.981 57.432 56.400 0.085 0.000 0.799 411 E CB -0.221 29.544 29.700 0.109 0.000 0.752 411 E HN 0.378 nan 8.360 nan 0.000 0.449 412 R N 0.339 120.848 120.500 0.015 0.000 2.091 412 R HA -0.121 4.221 4.340 0.003 0.000 0.238 412 R C 2.437 178.727 176.300 -0.017 0.000 1.136 412 R CA 0.879 56.968 56.100 -0.018 0.000 0.959 412 R CB -0.926 29.366 30.300 -0.013 0.000 0.856 412 R HN 0.289 nan 8.270 nan 0.000 0.437 413 L N 0.686 121.917 121.223 0.014 0.000 2.012 413 L HA -0.186 4.156 4.340 0.003 0.000 0.210 413 L C 2.274 179.143 176.870 -0.003 0.000 1.073 413 L CA 1.593 56.459 54.840 0.044 0.000 0.748 413 L CB -0.206 41.864 42.059 0.020 0.000 0.891 413 L HN 0.138 nan 8.230 nan 0.000 0.431 414 I N -0.368 120.179 120.570 -0.037 0.000 2.286 414 I HA -0.298 3.874 4.170 0.003 0.000 0.245 414 I C 2.620 178.636 176.117 -0.168 0.000 1.104 414 I CA 1.033 62.281 61.300 -0.086 0.000 1.397 414 I CB -0.371 37.587 38.000 -0.070 0.000 1.072 414 I HN 0.247 nan 8.210 nan 0.000 0.417 415 K N 0.678 120.987 120.400 -0.152 0.000 2.032 415 K HA -0.247 4.075 4.320 0.003 0.000 0.209 415 K C 2.222 178.664 176.600 -0.263 0.000 1.048 415 K CA 1.553 57.728 56.287 -0.187 0.000 0.927 415 K CB 0.022 32.445 32.500 -0.128 0.000 0.712 415 K HN 0.202 nan 8.250 nan 0.000 0.441 416 Q N 0.460 120.084 119.800 -0.294 0.000 2.079 416 Q HA -0.143 4.199 4.340 0.003 0.000 0.200 416 Q C 2.040 177.545 176.000 -0.825 0.000 0.974 416 Q CA 1.441 56.940 55.803 -0.507 0.000 0.840 416 Q CB -0.364 28.082 28.738 -0.487 0.000 0.898 416 Q HN 0.456 nan 8.270 nan 0.000 0.430 417 M N -0.023 119.167 119.600 -0.685 0.000 2.082 417 M HA -0.175 4.306 4.480 0.003 0.000 0.258 417 M C 1.281 177.365 176.300 -0.360 0.000 1.069 417 M CA 1.505 56.548 55.300 -0.428 0.000 1.102 417 M CB 0.037 32.617 32.600 -0.034 0.000 1.336 417 M HN 0.132 nan 8.290 nan 0.000 0.404 418 L N -0.449 120.484 121.223 -0.483 0.000 2.611 418 L HA 0.054 4.396 4.340 0.003 0.000 0.229 418 L C 0.227 176.597 176.870 -0.834 0.000 1.137 418 L CA -0.267 54.053 54.840 -0.866 0.000 0.901 418 L CB -0.446 41.232 42.059 -0.635 0.000 1.098 418 L HN 0.331 nan 8.230 nan 0.000 0.456 419 D N 1.301 121.432 120.400 -0.449 0.000 2.708 419 D HA -0.202 4.440 4.640 0.003 0.000 0.236 419 D C -0.214 175.960 176.300 -0.210 0.000 1.146 419 D CA 0.688 54.550 54.000 -0.230 0.000 0.662 419 D CB -0.894 39.917 40.800 0.019 0.000 1.059 419 D HN 0.199 nan 8.370 nan 0.000 0.428 420 L N -0.419 120.660 121.223 -0.239 0.000 2.375 420 L HA 0.363 4.705 4.340 0.003 0.000 0.271 420 L C -0.912 175.886 176.870 -0.120 0.000 1.107 420 L CA -1.829 52.903 54.840 -0.180 0.000 0.806 420 L CB 0.756 42.697 42.059 -0.198 0.000 1.146 420 L HN -0.124 nan 8.230 nan 0.000 0.447 421 P HA -0.044 nan 4.420 nan 0.000 0.222 421 P C -0.172 177.103 177.300 -0.042 0.000 1.153 421 P CA 0.965 64.033 63.100 -0.053 0.000 0.798 421 P CB 0.280 31.958 31.700 -0.038 0.000 0.796 422 N N -0.734 117.939 118.700 -0.046 0.000 2.295 422 N HA 0.163 4.905 4.740 0.003 0.000 0.293 422 N C 0.357 175.849 175.510 -0.030 0.000 1.040 422 N CA -0.521 52.515 53.050 -0.023 0.000 0.840 422 N CB 1.566 40.049 38.487 -0.007 0.000 1.468 422 N HN -0.194 nan 8.380 nan 0.000 0.478 423 I N 3.244 123.807 120.570 -0.012 0.000 2.567 423 I HA -0.139 4.033 4.170 0.003 0.000 0.257 423 I C 1.707 177.835 176.117 0.019 0.000 1.184 423 I CA 1.025 62.321 61.300 -0.007 0.000 1.451 423 I CB 0.234 38.240 38.000 0.010 0.000 1.089 423 I HN 0.479 nan 8.210 nan 0.000 0.441 424 R N 0.487 121.006 120.500 0.031 0.000 2.237 424 R HA -0.104 4.238 4.340 0.003 0.000 0.219 424 R C 1.731 178.057 176.300 0.043 0.000 1.080 424 R CA 0.771 56.901 56.100 0.051 0.000 0.995 424 R CB -0.119 30.211 30.300 0.050 0.000 0.875 424 R HN 0.427 nan 8.270 nan 0.000 0.462 425 E N 0.217 120.414 120.200 -0.004 0.000 2.347 425 E HA -0.083 4.269 4.350 0.003 0.000 0.196 425 E C 1.469 177.997 176.600 -0.120 0.000 1.008 425 E CA 1.113 57.489 56.400 -0.039 0.000 0.852 425 E CB 0.433 30.078 29.700 -0.091 0.000 0.783 425 E HN 0.307 nan 8.360 nan 0.000 0.505 426 V N -1.696 118.156 119.914 -0.103 0.000 3.319 426 V HA 0.419 4.541 4.120 0.003 0.000 0.317 426 V C 0.558 176.663 176.094 0.018 0.000 1.411 426 V CA -0.336 61.822 62.300 -0.237 0.000 1.112 426 V CB 0.001 31.714 31.823 -0.184 0.000 1.031 426 V HN -0.035 nan 8.190 nan 0.000 0.448 427 I N -0.216 120.498 120.570 0.241 0.000 2.619 427 I HA 0.410 4.582 4.170 0.003 0.000 0.292 427 I C 0.756 177.022 176.117 0.248 0.000 1.100 427 I CA -0.853 60.641 61.300 0.323 0.000 1.043 427 I CB 2.525 40.658 38.000 0.222 0.000 1.239 427 I HN 0.033 nan 8.210 nan 0.000 0.420 428 L N 5.733 126.960 121.223 0.007 0.000 2.017 428 L HA -0.021 4.321 4.340 0.003 0.000 0.208 428 L C -0.113 176.315 176.870 -0.738 0.000 1.073 428 L CA 1.713 56.196 54.840 -0.595 0.000 0.745 428 L CB -0.197 41.407 42.059 -0.757 0.000 0.894 428 L HN 0.456 nan 8.230 nan 0.000 0.432 429 F N -0.526 119.450 119.950 0.044 0.000 2.564 429 F HA 0.371 4.900 4.527 0.003 0.000 0.368 429 F C -2.202 173.656 175.800 0.096 0.000 1.127 429 F CA -2.277 55.760 58.000 0.061 0.000 1.170 429 F CB 0.192 39.223 39.000 0.051 0.000 1.397 429 F HN -0.230 nan 8.300 nan 0.000 0.493 430 P HA 0.157 nan 4.420 nan 0.000 0.269 430 P C -0.352 177.058 177.300 0.183 0.000 1.215 430 P CA -0.249 62.957 63.100 0.176 0.000 0.780 430 P CB 0.718 32.496 31.700 0.130 0.000 0.898 431 R N 2.644 123.251 120.500 0.179 0.000 2.439 431 R HA 0.424 4.766 4.340 0.003 0.000 0.310 431 R C -0.295 176.109 176.300 0.172 0.000 0.955 431 R CA -0.481 55.722 56.100 0.172 0.000 0.853 431 R CB 1.426 31.834 30.300 0.180 0.000 1.171 431 R HN 0.633 nan 8.270 nan 0.000 0.449 432 D N 0.049 120.541 120.400 0.153 0.000 2.867 432 D HA 0.187 4.828 4.640 0.003 0.000 0.308 432 D C 0.853 177.229 176.300 0.127 0.000 1.202 432 D CA -0.799 53.288 54.000 0.144 0.000 1.035 432 D CB 0.559 41.433 40.800 0.123 0.000 1.427 432 D HN 0.056 nan 8.370 nan 0.000 0.570 433 R N -0.349 120.209 120.500 0.097 0.000 2.117 433 R HA 0.009 4.351 4.340 0.003 0.000 0.243 433 R C 1.525 177.869 176.300 0.073 0.000 1.143 433 R CA 1.892 58.033 56.100 0.068 0.000 0.968 433 R CB -0.146 30.176 30.300 0.037 0.000 0.863 433 R HN 0.503 nan 8.270 nan 0.000 0.444 434 R N -1.031 119.514 120.500 0.076 0.000 2.446 434 R HA 0.214 4.555 4.340 0.003 0.000 0.254 434 R C 0.048 176.394 176.300 0.076 0.000 0.918 434 R CA -0.275 55.867 56.100 0.069 0.000 1.069 434 R CB 0.610 30.945 30.300 0.059 0.000 1.194 434 R HN -0.042 nan 8.270 nan 0.000 0.534 435 R N 1.720 122.274 120.500 0.090 0.000 2.198 435 R HA 0.129 4.471 4.340 0.003 0.000 0.339 435 R C 0.252 176.614 176.300 0.102 0.000 1.020 435 R CA -0.067 56.090 56.100 0.095 0.000 0.864 435 R CB 0.724 31.086 30.300 0.102 0.000 1.105 435 R HN 0.017 nan 8.270 nan 0.000 0.463 436 L N 3.020 124.295 121.223 0.086 0.000 2.878 436 L HA 0.288 4.630 4.340 0.003 0.000 0.253 436 L C -0.412 176.498 176.870 0.067 0.000 1.135 436 L CA 0.572 55.457 54.840 0.074 0.000 0.943 436 L CB 0.961 43.054 42.059 0.056 0.000 1.307 436 L HN 0.711 nan 8.230 nan 0.000 0.545 437 T N -2.686 111.915 114.554 0.078 0.000 2.906 437 T HA 0.729 5.080 4.350 0.003 0.000 0.295 437 T C -2.653 172.121 174.700 0.124 0.000 1.061 437 T CA -1.660 60.486 62.100 0.076 0.000 1.000 437 T CB 1.463 70.365 68.868 0.056 0.000 1.103 437 T HN -0.187 nan 8.240 nan 0.000 0.486 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P CA 0.000 63.155 63.100 0.091 0.000 0.800 438 P CB 0.000 31.815 31.700 0.191 0.000 0.726