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 1jrr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDLcVANTLF ALNLFKHLAK ASPTQNLFLS PWSISSTMAM VYMGSRGSTE DATA SEQUENCE DQMAKVLQFN XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE KIHSSFRSLS SAINASTGNY LLESVNKLFG EKSASFREEY IRLCQKYYSS DATA SEQUENCE EPQAVDFLEC AEEARKKINS WVKTQTKGKI PNLLPEGSVD GDTRMVLVNA DATA SEQUENCE VYFKGKWKTP FEKKXXXXYP FRVNSAQRTP VQMMYLREKL NIGYIEDLKA DATA SEQUENCE QILELPYAGD VSMFLLLPDX XXDVSTGLEL LESEITYDKL NKWTSKDKMA DATA SEQUENCE EDEVEVYIPQ FKLEEHYELR SILRSMGMED AFNKGRANFS GMSERNDLFL DATA SEQUENCE SEVFHQAMVD VNEEGTXXXX XXXXXXTGRT GHGGPQFVAD HPFLFLIMHK DATA SEQUENCE ITNcILFFGR FSSP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.414 56.400 0.023 0.000 0.976 2 E CB 0.000 29.707 29.700 0.011 0.000 0.812 3 D N 3.478 123.911 120.400 0.055 0.000 2.344 3 D HA 0.101 4.739 4.640 -0.002 0.000 0.253 3 D C 0.631 176.954 176.300 0.038 0.000 1.255 3 D CA 0.087 54.131 54.000 0.072 0.000 0.894 3 D CB 0.719 41.613 40.800 0.156 0.000 1.067 3 D HN 0.469 nan 8.370 nan 0.000 0.492 4 L N 2.859 124.097 121.223 0.025 0.000 2.610 4 L HA 0.028 4.366 4.340 -0.002 0.000 0.232 4 L C 1.761 178.622 176.870 -0.015 0.000 1.149 4 L CA 0.032 54.870 54.840 -0.004 0.000 0.872 4 L CB 0.105 42.160 42.059 -0.007 0.000 0.992 4 L HN 0.494 nan 8.230 nan 0.000 0.447 5 c N -1.427 117.186 118.600 0.020 0.000 2.881 5 c HA 0.181 4.750 4.570 -0.002 0.000 0.290 5 c C 2.303 176.415 174.090 0.036 0.000 1.362 5 c CA -0.312 56.036 56.329 0.032 0.000 1.757 5 c CB -0.576 41.979 42.510 0.076 0.000 2.265 5 c HN 0.365 nan 8.230 nan 0.000 0.600 6 V N 1.777 121.680 119.914 -0.017 0.000 2.332 6 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 6 V C 2.588 178.597 176.094 -0.141 0.000 1.055 6 V CA 2.810 65.021 62.300 -0.149 0.000 1.038 6 V CB -0.479 31.185 31.823 -0.264 0.000 0.651 6 V HN 0.654 nan 8.190 nan 0.000 0.450 7 A N -0.105 122.685 122.820 -0.050 0.000 1.883 7 A HA -0.302 4.016 4.320 -0.002 0.000 0.217 7 A C 1.909 179.544 177.584 0.085 0.000 1.186 7 A CA 2.457 54.509 52.037 0.026 0.000 0.624 7 A CB -0.998 18.097 19.000 0.160 0.000 0.822 7 A HN 0.761 nan 8.150 nan 0.000 0.444 8 N N -0.917 117.854 118.700 0.118 0.000 2.223 8 N HA -0.094 4.644 4.740 -0.002 0.000 0.185 8 N C 1.574 177.205 175.510 0.202 0.000 1.016 8 N CA 1.637 54.810 53.050 0.206 0.000 0.863 8 N CB -0.225 38.401 38.487 0.231 0.000 0.983 8 N HN 0.469 nan 8.380 nan 0.000 0.429 9 T N 1.051 115.685 114.554 0.135 0.000 2.812 9 T HA 0.018 4.367 4.350 -0.002 0.000 0.264 9 T C 1.954 176.709 174.700 0.091 0.000 1.042 9 T CA 0.603 62.786 62.100 0.139 0.000 1.140 9 T CB -0.208 68.802 68.868 0.236 0.000 0.870 9 T HN 0.118 nan 8.240 nan 0.000 0.445 10 L N 0.144 121.383 121.223 0.026 0.000 2.042 10 L HA -0.073 4.265 4.340 -0.002 0.000 0.210 10 L C 2.282 179.168 176.870 0.027 0.000 1.076 10 L CA 1.451 56.293 54.840 0.004 0.000 0.749 10 L CB -0.573 41.444 42.059 -0.070 0.000 0.893 10 L HN 0.214 nan 8.230 nan 0.000 0.432 11 F N 0.791 120.692 119.950 -0.082 0.000 2.102 11 F HA -0.224 4.302 4.527 -0.003 0.000 0.298 11 F C 2.430 178.171 175.800 -0.099 0.000 1.105 11 F CA 1.203 59.139 58.000 -0.107 0.000 1.239 11 F CB -0.427 38.497 39.000 -0.127 0.000 0.991 11 F HN -0.002 nan 8.300 nan 0.000 0.474 12 A N 0.952 123.662 122.820 -0.184 0.000 1.892 12 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 12 A C 2.336 179.675 177.584 -0.408 0.000 1.188 12 A CA 2.132 53.974 52.037 -0.324 0.000 0.631 12 A CB -1.304 17.614 19.000 -0.137 0.000 0.822 12 A HN 0.523 nan 8.150 nan 0.000 0.447 13 L N -0.689 120.369 121.223 -0.274 0.000 2.056 13 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 13 L C 2.570 179.360 176.870 -0.132 0.000 1.078 13 L CA 1.598 56.298 54.840 -0.234 0.000 0.749 13 L CB -0.615 41.387 42.059 -0.095 0.000 0.901 13 L HN 0.602 nan 8.230 nan 0.000 0.433 14 N N 0.376 118.992 118.700 -0.140 0.000 2.188 14 N HA -0.202 4.536 4.740 -0.002 0.000 0.184 14 N C 2.012 177.464 175.510 -0.097 0.000 1.018 14 N CA 0.747 53.762 53.050 -0.059 0.000 0.858 14 N CB 0.158 38.610 38.487 -0.059 0.000 0.989 14 N HN 0.135 nan 8.380 nan 0.000 0.426 15 L N 0.684 121.664 121.223 -0.404 0.000 2.017 15 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 15 L C 2.051 178.776 176.870 -0.241 0.000 1.073 15 L CA 1.555 56.121 54.840 -0.457 0.000 0.745 15 L CB -1.057 40.492 42.059 -0.850 0.000 0.894 15 L HN 0.172 nan 8.230 nan 0.000 0.432 16 F N 0.615 120.332 119.950 -0.389 0.000 2.126 16 F HA -0.265 4.261 4.527 -0.001 0.000 0.299 16 F C 2.556 178.252 175.800 -0.172 0.000 1.096 16 F CA 2.310 60.123 58.000 -0.312 0.000 1.255 16 F CB -0.343 38.360 39.000 -0.495 0.000 0.997 16 F HN 0.138 nan 8.300 nan 0.000 0.479 17 K N -0.997 119.340 120.400 -0.105 0.000 2.103 17 K HA -0.244 4.074 4.320 -0.002 0.000 0.207 17 K C 1.883 178.316 176.600 -0.279 0.000 1.048 17 K CA 2.077 58.248 56.287 -0.193 0.000 0.930 17 K CB -0.323 32.123 32.500 -0.090 0.000 0.716 17 K HN 0.413 nan 8.250 nan 0.000 0.444 18 H N -0.385 118.549 119.070 -0.227 0.000 2.403 18 H HA -0.047 4.507 4.556 -0.003 0.000 0.298 18 H C 1.631 176.828 175.328 -0.217 0.000 1.059 18 H CA 1.167 57.100 56.048 -0.192 0.000 1.363 18 H CB 0.050 29.713 29.762 -0.164 0.000 1.410 18 H HN 0.074 nan 8.280 nan 0.000 0.528 19 L N 0.582 121.706 121.223 -0.165 0.000 2.131 19 L HA -0.054 4.284 4.340 -0.002 0.000 0.210 19 L C 2.205 178.930 176.870 -0.241 0.000 1.092 19 L CA 1.608 56.318 54.840 -0.217 0.000 0.759 19 L CB -0.783 41.087 42.059 -0.315 0.000 0.903 19 L HN 0.253 nan 8.230 nan 0.000 0.435 20 A N -1.203 121.388 122.820 -0.382 0.000 2.067 20 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 20 A C 2.156 179.619 177.584 -0.202 0.000 1.158 20 A CA 1.081 52.907 52.037 -0.352 0.000 0.661 20 A CB -0.422 18.261 19.000 -0.528 0.000 0.801 20 A HN 0.332 nan 8.150 nan 0.000 0.452 21 K N -0.016 120.276 120.400 -0.181 0.000 2.097 21 K HA 0.012 4.331 4.320 -0.002 0.000 0.205 21 K C 2.110 178.662 176.600 -0.079 0.000 1.050 21 K CA 1.298 57.509 56.287 -0.126 0.000 0.938 21 K CB -0.604 31.818 32.500 -0.130 0.000 0.718 21 K HN 0.454 nan 8.250 nan 0.000 0.442 22 A N 0.336 123.116 122.820 -0.068 0.000 1.970 22 A HA -0.007 4.311 4.320 -0.002 0.000 0.216 22 A C 1.315 178.891 177.584 -0.012 0.000 1.170 22 A CA 0.927 52.947 52.037 -0.028 0.000 0.645 22 A CB 0.116 19.112 19.000 -0.006 0.000 0.816 22 A HN 0.162 nan 8.150 nan 0.000 0.447 23 S N -0.335 115.348 115.700 -0.029 0.000 2.216 23 S HA 0.409 4.878 4.470 -0.002 0.000 0.156 23 S C -2.235 172.343 174.600 -0.037 0.000 1.665 23 S CA -1.012 57.188 58.200 -0.001 0.000 1.262 23 S CB 1.006 64.244 63.200 0.064 0.000 1.207 23 S HN 0.210 nan 8.310 nan 0.000 0.427 24 P HA 0.060 nan 4.420 nan 0.000 0.229 24 P C 0.907 178.193 177.300 -0.022 0.000 1.160 24 P CA 0.815 63.886 63.100 -0.049 0.000 0.777 24 P CB 0.092 31.767 31.700 -0.040 0.000 0.814 25 T N -5.603 108.947 114.554 -0.007 0.000 3.048 25 T HA 0.103 4.452 4.350 -0.002 0.000 0.254 25 T C 0.853 175.550 174.700 -0.004 0.000 0.942 25 T CA -0.178 61.922 62.100 0.001 0.000 0.931 25 T CB -0.313 68.554 68.868 -0.002 0.000 1.220 25 T HN -0.012 nan 8.240 nan 0.000 0.503 26 Q N 2.370 122.171 119.800 0.001 0.000 2.492 26 Q HA 0.247 4.585 4.340 -0.002 0.000 0.238 26 Q C -0.265 175.743 176.000 0.012 0.000 1.045 26 Q CA -0.281 55.517 55.803 -0.007 0.000 0.934 26 Q CB 0.243 28.989 28.738 0.014 0.000 1.276 26 Q HN 0.176 nan 8.270 nan 0.000 0.521 27 N N 1.459 120.147 118.700 -0.021 0.000 2.353 27 N HA 0.073 4.812 4.740 -0.002 0.000 0.248 27 N C -0.932 174.698 175.510 0.199 0.000 1.240 27 N CA 0.617 53.690 53.050 0.038 0.000 0.862 27 N CB 0.114 38.605 38.487 0.006 0.000 1.086 27 N HN 0.460 nan 8.380 nan 0.000 0.453 28 L N 1.926 123.334 121.223 0.308 0.000 2.401 28 L HA 0.582 4.920 4.340 -0.002 0.000 0.266 28 L C -1.098 176.118 176.870 0.577 0.000 0.991 28 L CA -0.819 54.284 54.840 0.440 0.000 0.818 28 L CB 1.751 44.033 42.059 0.372 0.000 1.321 28 L HN 0.399 nan 8.230 nan 0.000 0.413 29 F N 4.696 124.927 119.950 0.468 0.000 2.622 29 F HA 0.698 5.223 4.527 -0.003 0.000 0.318 29 F C -1.554 174.563 175.800 0.530 0.000 1.135 29 F CA -0.666 57.593 58.000 0.432 0.000 1.015 29 F CB 1.485 40.741 39.000 0.427 0.000 1.275 29 F HN 0.300 nan 8.300 nan 0.000 0.457 30 L N 2.003 123.061 121.223 -0.275 0.000 2.600 30 L HA 0.781 5.120 4.340 -0.002 0.000 0.257 30 L C -1.503 175.353 176.870 -0.024 0.000 1.048 30 L CA -0.976 53.914 54.840 0.083 0.000 0.869 30 L CB 1.856 43.964 42.059 0.082 0.000 1.482 30 L HN 0.484 nan 8.230 nan 0.000 0.408 31 S N 0.423 116.303 115.700 0.299 0.000 2.532 31 S HA 0.561 5.030 4.470 -0.002 0.000 0.318 31 S C -1.942 172.646 174.600 -0.020 0.000 1.083 31 S CA -1.428 56.786 58.200 0.024 0.000 1.131 31 S CB 0.921 64.100 63.200 -0.034 0.000 0.973 31 S HN 0.614 nan 8.310 nan 0.000 0.468 32 P HA -0.084 nan 4.420 nan 0.000 0.218 32 P C 1.558 178.938 177.300 0.133 0.000 1.149 32 P CA 0.666 63.780 63.100 0.023 0.000 0.817 32 P CB -0.152 31.561 31.700 0.022 0.000 0.785 33 W N 0.897 122.190 121.300 -0.011 0.000 2.335 33 W HA -0.196 4.464 4.660 -0.001 0.000 0.311 33 W C 2.153 178.726 176.519 0.091 0.000 1.213 33 W CA 2.042 59.412 57.345 0.042 0.000 1.274 33 W CB -0.963 28.464 29.460 -0.054 0.000 1.148 33 W HN 0.007 nan 8.180 nan 0.000 0.498 34 S N 0.709 116.383 115.700 -0.043 0.000 2.368 34 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 34 S C 1.884 176.430 174.600 -0.090 0.000 1.030 34 S CA 1.858 60.033 58.200 -0.041 0.000 0.999 34 S CB -0.523 62.818 63.200 0.235 0.000 0.844 34 S HN 0.313 nan 8.310 nan 0.000 0.459 35 I N 0.923 121.455 120.570 -0.064 0.000 2.252 35 I HA -0.121 4.047 4.170 -0.002 0.000 0.245 35 I C 2.652 178.705 176.117 -0.107 0.000 1.102 35 I CA 1.120 62.387 61.300 -0.056 0.000 1.385 35 I CB -0.475 37.497 38.000 -0.048 0.000 1.064 35 I HN 0.261 nan 8.210 nan 0.000 0.414 36 S N 0.211 115.850 115.700 -0.102 0.000 2.370 36 S HA -0.185 4.283 4.470 -0.002 0.000 0.226 36 S C 2.244 176.640 174.600 -0.340 0.000 1.033 36 S CA 1.721 59.812 58.200 -0.181 0.000 1.011 36 S CB -0.223 63.018 63.200 0.069 0.000 0.852 36 S HN 0.363 nan 8.310 nan 0.000 0.457 37 S N 1.023 116.433 115.700 -0.483 0.000 2.356 37 S HA -0.109 4.359 4.470 -0.002 0.000 0.223 37 S C 2.177 176.499 174.600 -0.465 0.000 1.032 37 S CA 1.639 59.483 58.200 -0.593 0.000 1.005 37 S CB -0.690 62.194 63.200 -0.527 0.000 0.867 37 S HN 0.606 nan 8.310 nan 0.000 0.449 38 T N 2.450 116.829 114.554 -0.292 0.000 2.684 38 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 38 T C 1.782 176.332 174.700 -0.249 0.000 1.036 38 T CA 1.178 63.149 62.100 -0.215 0.000 1.148 38 T CB -0.258 68.559 68.868 -0.085 0.000 0.863 38 T HN 0.232 nan 8.240 nan 0.000 0.436 39 M N 1.040 120.496 119.600 -0.241 0.000 2.296 39 M HA 0.170 4.648 4.480 -0.002 0.000 0.265 39 M C 2.704 178.897 176.300 -0.178 0.000 1.064 39 M CA 0.688 55.865 55.300 -0.206 0.000 1.109 39 M CB -1.573 30.873 32.600 -0.257 0.000 1.396 39 M HN 0.307 nan 8.290 nan 0.000 0.430 40 A N 0.089 122.718 122.820 -0.317 0.000 1.898 40 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 40 A C 2.272 179.695 177.584 -0.268 0.000 1.181 40 A CA 1.419 53.301 52.037 -0.258 0.000 0.620 40 A CB -0.497 17.981 19.000 -0.869 0.000 0.819 40 A HN 0.462 nan 8.150 nan 0.000 0.442 41 M N -0.768 118.481 119.600 -0.584 0.000 2.175 41 M HA -0.108 4.370 4.480 -0.002 0.000 0.264 41 M C 2.071 178.286 176.300 -0.142 0.000 1.063 41 M CA 1.162 56.131 55.300 -0.551 0.000 1.119 41 M CB -0.381 31.864 32.600 -0.593 0.000 1.377 41 M HN 0.257 nan 8.290 nan 0.000 0.415 42 V N -0.565 119.285 119.914 -0.107 0.000 2.307 42 V HA -0.284 3.834 4.120 -0.002 0.000 0.245 42 V C 2.172 178.383 176.094 0.195 0.000 1.045 42 V CA 1.859 64.145 62.300 -0.023 0.000 1.024 42 V CB -0.954 30.817 31.823 -0.086 0.000 0.651 42 V HN 0.411 nan 8.190 nan 0.000 0.449 43 Y N 0.494 120.834 120.300 0.067 0.000 2.151 43 Y HA -0.340 4.209 4.550 -0.002 0.000 0.284 43 Y C 2.531 178.545 175.900 0.190 0.000 1.166 43 Y CA 2.243 60.423 58.100 0.135 0.000 1.163 43 Y CB -0.356 38.205 38.460 0.167 0.000 0.974 43 Y HN 0.227 nan 8.280 nan 0.000 0.511 44 M N -0.611 119.068 119.600 0.132 0.000 2.260 44 M HA -0.149 4.330 4.480 -0.002 0.000 0.261 44 M C 1.857 178.255 176.300 0.164 0.000 1.066 44 M CA 2.167 57.505 55.300 0.064 0.000 1.082 44 M CB -0.449 32.088 32.600 -0.104 0.000 1.388 44 M HN 0.399 nan 8.290 nan 0.000 0.419 45 G N -0.496 108.418 108.800 0.190 0.000 2.939 45 G HA2 0.056 4.014 3.960 -0.002 0.000 0.210 45 G HA3 0.056 4.014 3.960 -0.002 0.000 0.210 45 G C 0.431 175.393 174.900 0.103 0.000 1.160 45 G CA 0.337 45.460 45.100 0.039 0.000 0.770 45 G HN 0.575 nan 8.290 nan 0.000 0.543 46 S N 0.204 115.921 115.700 0.029 0.000 2.601 46 S HA 0.781 5.249 4.470 -0.002 0.000 0.271 46 S C -0.049 174.420 174.600 -0.219 0.000 1.305 46 S CA -0.604 57.438 58.200 -0.265 0.000 1.022 46 S CB 2.172 65.221 63.200 -0.252 0.000 0.940 46 S HN 0.125 nan 8.310 nan 0.000 0.525 47 R N 0.104 120.447 120.500 -0.261 0.000 2.831 47 R HA 0.723 5.062 4.340 -0.002 0.000 0.266 47 R C 0.913 177.123 176.300 -0.150 0.000 1.051 47 R CA -0.025 55.981 56.100 -0.158 0.000 0.943 47 R CB 0.460 30.694 30.300 -0.111 0.000 1.228 47 R HN 1.196 nan 8.270 nan 0.000 0.467 48 G N 0.660 109.404 108.800 -0.093 0.000 2.594 48 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.297 48 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.297 48 G C 0.871 175.729 174.900 -0.070 0.000 1.273 48 G CA 1.064 46.120 45.100 -0.074 0.000 0.974 48 G HN 0.764 nan 8.290 nan 0.000 0.552 49 S N -1.505 114.154 115.700 -0.068 0.000 2.419 49 S HA -0.083 4.385 4.470 -0.002 0.000 0.233 49 S C 2.190 176.747 174.600 -0.072 0.000 1.016 49 S CA 2.504 60.672 58.200 -0.054 0.000 0.974 49 S CB -0.624 62.549 63.200 -0.045 0.000 0.786 49 S HN 1.010 nan 8.310 nan 0.000 0.492 50 T N 2.136 116.610 114.554 -0.133 0.000 2.737 50 T HA -0.083 4.266 4.350 -0.002 0.000 0.265 50 T C 1.735 176.363 174.700 -0.119 0.000 1.038 50 T CA 1.560 63.546 62.100 -0.190 0.000 1.144 50 T CB -0.433 68.179 68.868 -0.427 0.000 0.866 50 T HN 0.682 nan 8.240 nan 0.000 0.434 51 E N 0.738 120.877 120.200 -0.101 0.000 2.058 51 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 51 E C 1.719 178.400 176.600 0.135 0.000 0.997 51 E CA 1.496 57.923 56.400 0.045 0.000 0.801 51 E CB -0.052 29.631 29.700 -0.029 0.000 0.746 51 E HN 0.338 nan 8.360 nan 0.000 0.450 52 D N 0.239 120.668 120.400 0.048 0.000 2.117 52 D HA -0.167 4.471 4.640 -0.002 0.000 0.197 52 D C 2.052 178.360 176.300 0.014 0.000 0.987 52 D CA 1.069 55.095 54.000 0.043 0.000 0.829 52 D CB -0.245 40.562 40.800 0.011 0.000 0.961 52 D HN 0.340 nan 8.370 nan 0.000 0.460 53 Q N -0.390 119.405 119.800 -0.008 0.000 2.079 53 Q HA -0.017 4.322 4.340 -0.002 0.000 0.200 53 Q C 2.349 178.310 176.000 -0.064 0.000 0.974 53 Q CA 0.819 56.603 55.803 -0.030 0.000 0.840 53 Q CB -0.076 28.648 28.738 -0.022 0.000 0.898 53 Q HN 0.319 nan 8.270 nan 0.000 0.430 54 M N 0.117 119.688 119.600 -0.049 0.000 2.108 54 M HA -0.178 4.300 4.480 -0.002 0.000 0.261 54 M C 2.368 178.452 176.300 -0.360 0.000 1.066 54 M CA 1.461 56.678 55.300 -0.138 0.000 1.107 54 M CB -0.376 32.228 32.600 0.007 0.000 1.356 54 M HN 0.246 nan 8.290 nan 0.000 0.406 55 A N 0.538 123.206 122.820 -0.254 0.000 1.933 55 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 55 A C 2.116 179.517 177.584 -0.305 0.000 1.175 55 A CA 1.658 53.490 52.037 -0.341 0.000 0.628 55 A CB -0.480 18.529 19.000 0.015 0.000 0.814 55 A HN 0.430 nan 8.150 nan 0.000 0.444 56 K N -0.538 119.756 120.400 -0.176 0.000 2.002 56 K HA -0.071 4.248 4.320 -0.002 0.000 0.209 56 K C 1.903 178.392 176.600 -0.186 0.000 1.048 56 K CA 1.484 57.688 56.287 -0.137 0.000 0.930 56 K CB -0.403 32.051 32.500 -0.076 0.000 0.714 56 K HN 0.289 nan 8.250 nan 0.000 0.438 57 V N 1.841 121.632 119.914 -0.204 0.000 2.358 57 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 57 V C 2.033 177.991 176.094 -0.227 0.000 1.047 57 V CA 1.535 63.740 62.300 -0.159 0.000 1.035 57 V CB -0.358 31.399 31.823 -0.111 0.000 0.658 57 V HN 0.279 nan 8.190 nan 0.000 0.452 58 L N -0.089 120.769 121.223 -0.609 0.000 2.610 58 L HA 0.043 4.382 4.340 -0.002 0.000 0.232 58 L C 1.056 177.421 176.870 -0.841 0.000 1.149 58 L CA 0.358 54.577 54.840 -1.035 0.000 0.872 58 L CB -0.289 40.730 42.059 -1.733 0.000 0.992 58 L HN 0.403 nan 8.230 nan 0.000 0.447 59 Q N -2.332 117.171 119.800 -0.494 0.000 2.493 59 Q HA -0.225 4.113 4.340 -0.002 0.000 0.260 59 Q C 0.702 176.672 176.000 -0.050 0.000 0.873 59 Q CA 0.684 56.368 55.803 -0.197 0.000 1.150 59 Q CB -2.251 26.443 28.738 -0.074 0.000 1.393 59 Q HN 0.405 nan 8.270 nan 0.000 0.607 60 F N 0.268 120.129 119.950 -0.149 0.000 2.502 60 F HA 0.024 4.549 4.527 -0.003 0.000 0.298 60 F C 1.465 177.210 175.800 -0.093 0.000 1.111 60 F CA 0.141 58.059 58.000 -0.137 0.000 1.445 60 F CB -0.105 38.773 39.000 -0.203 0.000 1.081 60 F HN 0.081 nan 8.300 nan 0.000 0.558 103 I N 1.464 121.828 120.570 -0.344 0.000 2.163 103 I HA -0.250 3.918 4.170 -0.002 0.000 0.243 103 I C 2.133 178.075 176.117 -0.292 0.000 1.085 103 I CA 1.823 62.850 61.300 -0.454 0.000 1.347 103 I CB -0.812 36.733 38.000 -0.759 0.000 1.044 103 I HN 0.356 nan 8.210 nan 0.000 0.408 104 H N 0.642 119.575 119.070 -0.228 0.000 2.389 104 H HA -0.047 4.507 4.556 -0.002 0.000 0.299 104 H C 2.498 177.548 175.328 -0.463 0.000 1.081 104 H CA 1.712 57.541 56.048 -0.364 0.000 1.345 104 H CB -0.477 28.859 29.762 -0.711 0.000 1.393 104 H HN 0.387 nan 8.280 nan 0.000 0.520 105 S N -0.030 115.450 115.700 -0.366 0.000 2.402 105 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 105 S C 2.414 177.005 174.600 -0.016 0.000 1.021 105 S CA 1.152 59.311 58.200 -0.068 0.000 0.974 105 S CB -0.388 62.816 63.200 0.006 0.000 0.800 105 S HN 0.353 nan 8.310 nan 0.000 0.484 106 S N 0.925 116.575 115.700 -0.083 0.000 2.356 106 S HA -0.072 4.397 4.470 -0.002 0.000 0.223 106 S C 1.528 176.075 174.600 -0.089 0.000 1.032 106 S CA 1.124 59.257 58.200 -0.111 0.000 1.005 106 S CB -0.789 62.282 63.200 -0.214 0.000 0.867 106 S HN 0.516 nan 8.310 nan 0.000 0.449 107 F N 1.917 121.843 119.950 -0.040 0.000 2.126 107 F HA 0.027 4.553 4.527 -0.001 0.000 0.299 107 F C 2.684 178.507 175.800 0.039 0.000 1.096 107 F CA 1.691 59.717 58.000 0.043 0.000 1.255 107 F CB -0.440 38.567 39.000 0.012 0.000 0.997 107 F HN 0.211 nan 8.300 nan 0.000 0.479 108 R N -0.168 120.398 120.500 0.111 0.000 2.081 108 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 108 R C 2.562 178.921 176.300 0.099 0.000 1.131 108 R CA 1.684 57.834 56.100 0.084 0.000 0.960 108 R CB -0.598 29.772 30.300 0.115 0.000 0.856 108 R HN 0.266 nan 8.270 nan 0.000 0.436 109 S N 0.305 116.051 115.700 0.076 0.000 2.356 109 S HA -0.093 4.375 4.470 -0.002 0.000 0.223 109 S C 2.043 176.670 174.600 0.046 0.000 1.032 109 S CA 1.144 59.374 58.200 0.050 0.000 1.005 109 S CB -0.232 62.984 63.200 0.027 0.000 0.867 109 S HN 0.400 nan 8.310 nan 0.000 0.449 110 L N 0.996 122.251 121.223 0.054 0.000 2.046 110 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 110 L C 2.976 179.838 176.870 -0.013 0.000 1.077 110 L CA 1.509 56.359 54.840 0.017 0.000 0.747 110 L CB -0.770 41.328 42.059 0.064 0.000 0.896 110 L HN 0.394 nan 8.230 nan 0.000 0.432 111 S N -0.789 115.027 115.700 0.193 0.000 2.356 111 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 111 S C 2.244 176.888 174.600 0.073 0.000 1.032 111 S CA 1.797 60.129 58.200 0.220 0.000 1.005 111 S CB -0.103 63.311 63.200 0.356 0.000 0.867 111 S HN 0.385 nan 8.310 nan 0.000 0.449 112 S N 1.145 116.887 115.700 0.070 0.000 2.370 112 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 112 S C 2.172 176.786 174.600 0.024 0.000 1.033 112 S CA 1.218 59.447 58.200 0.047 0.000 1.011 112 S CB -0.654 62.574 63.200 0.046 0.000 0.852 112 S HN 0.703 nan 8.310 nan 0.000 0.457 113 A N 1.035 123.857 122.820 0.004 0.000 1.898 113 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 113 A C 2.061 179.620 177.584 -0.042 0.000 1.181 113 A CA 1.051 53.106 52.037 0.030 0.000 0.620 113 A CB -0.622 18.416 19.000 0.064 0.000 0.819 113 A HN 0.484 nan 8.150 nan 0.000 0.442 114 I N 0.163 120.554 120.570 -0.299 0.000 2.286 114 I HA -0.222 3.946 4.170 -0.002 0.000 0.248 114 I C 1.590 177.616 176.117 -0.152 0.000 1.115 114 I CA 1.007 61.972 61.300 -0.558 0.000 1.392 114 I CB -0.236 37.316 38.000 -0.747 0.000 1.065 114 I HN 0.294 nan 8.210 nan 0.000 0.418 115 N N 1.123 119.801 118.700 -0.036 0.000 2.467 115 N HA 0.106 4.845 4.740 -0.002 0.000 0.184 115 N C 0.557 176.113 175.510 0.076 0.000 1.106 115 N CA 0.214 53.296 53.050 0.054 0.000 0.892 115 N CB 0.011 38.542 38.487 0.074 0.000 0.969 115 N HN 0.169 nan 8.380 nan 0.000 0.454 116 A N 0.814 123.679 122.820 0.076 0.000 2.565 116 A HA 0.077 4.395 4.320 -0.002 0.000 0.237 116 A C 0.678 178.299 177.584 0.062 0.000 1.053 116 A CA 0.171 52.251 52.037 0.072 0.000 0.755 116 A CB 0.121 19.171 19.000 0.083 0.000 0.980 116 A HN 0.141 nan 8.150 nan 0.000 0.506 117 S N 0.881 116.600 115.700 0.032 0.000 2.549 117 S HA 0.292 4.760 4.470 -0.002 0.000 0.286 117 S C 1.334 175.910 174.600 -0.039 0.000 1.314 117 S CA 0.537 58.738 58.200 0.002 0.000 1.062 117 S CB 0.894 64.094 63.200 -0.000 0.000 0.865 117 S HN 0.975 nan 8.310 nan 0.000 0.498 118 T N 1.436 115.925 114.554 -0.108 0.000 3.115 118 T HA 0.392 4.740 4.350 -0.002 0.000 0.256 118 T C 1.255 175.851 174.700 -0.173 0.000 0.970 118 T CA 1.173 63.164 62.100 -0.180 0.000 1.010 118 T CB -0.472 68.160 68.868 -0.393 0.000 1.151 118 T HN 1.082 nan 8.240 nan 0.000 0.479 119 G N 1.369 110.063 108.800 -0.176 0.000 2.217 119 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.246 119 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.246 119 G C 0.890 175.699 174.900 -0.152 0.000 0.990 119 G CA 0.617 45.642 45.100 -0.126 0.000 0.627 119 G HN 0.512 nan 8.290 nan 0.000 0.522 120 N N -0.457 118.072 118.700 -0.286 0.000 2.415 120 N HA 0.266 5.005 4.740 -0.002 0.000 0.174 120 N C 0.469 175.912 175.510 -0.113 0.000 1.048 120 N CA 1.580 54.501 53.050 -0.216 0.000 0.895 120 N CB 0.326 38.670 38.487 -0.238 0.000 1.036 120 N HN 0.803 nan 8.380 nan 0.000 0.449 121 Y N -2.216 118.090 120.300 0.009 0.000 2.750 121 Y HA 0.508 5.056 4.550 -0.004 0.000 0.335 121 Y C -1.399 174.492 175.900 -0.017 0.000 1.252 121 Y CA -1.323 56.744 58.100 -0.055 0.000 1.064 121 Y CB 0.580 39.021 38.460 -0.032 0.000 1.321 121 Y HN -0.336 nan 8.280 nan 0.000 0.451 122 L N 2.743 124.080 121.223 0.190 0.000 2.275 122 L HA 0.662 5.001 4.340 -0.002 0.000 0.288 122 L C -1.191 175.882 176.870 0.339 0.000 1.046 122 L CA -0.802 54.167 54.840 0.215 0.000 0.805 122 L CB 1.535 43.712 42.059 0.197 0.000 1.193 122 L HN 0.606 nan 8.230 nan 0.000 0.426 123 L N 3.939 125.399 121.223 0.394 0.000 2.580 123 L HA 0.467 4.805 4.340 -0.002 0.000 0.266 123 L C -1.246 175.788 176.870 0.272 0.000 0.955 123 L CA 0.030 55.099 54.840 0.383 0.000 0.886 123 L CB 1.980 44.303 42.059 0.441 0.000 1.263 123 L HN 0.575 nan 8.230 nan 0.000 0.406 124 E N 2.486 122.849 120.200 0.272 0.000 2.292 124 E HA 0.641 4.990 4.350 -0.002 0.000 0.272 124 E C -1.531 175.213 176.600 0.240 0.000 0.881 124 E CA -0.764 55.770 56.400 0.223 0.000 0.754 124 E CB 2.338 32.165 29.700 0.211 0.000 1.201 124 E HN 0.427 nan 8.360 nan 0.000 0.425 125 S N 2.217 118.055 115.700 0.231 0.000 2.647 125 S HA 0.562 5.030 4.470 -0.002 0.000 0.300 125 S C -1.555 173.229 174.600 0.306 0.000 1.129 125 S CA -0.635 57.761 58.200 0.326 0.000 1.029 125 S CB 1.461 64.941 63.200 0.467 0.000 1.007 125 S HN 0.306 nan 8.310 nan 0.000 0.484 126 V N 5.862 125.967 119.914 0.318 0.000 2.686 126 V HA 0.626 4.744 4.120 -0.002 0.000 0.306 126 V C -1.402 174.934 176.094 0.402 0.000 1.065 126 V CA -0.707 61.794 62.300 0.335 0.000 0.894 126 V CB 2.003 34.014 31.823 0.313 0.000 1.004 126 V HN 0.971 nan 8.190 nan 0.000 0.424 127 N N 4.379 123.263 118.700 0.307 0.000 2.472 127 N HA 0.662 5.400 4.740 -0.002 0.000 0.289 127 N C -1.092 174.446 175.510 0.046 0.000 1.156 127 N CA -0.632 52.532 53.050 0.189 0.000 0.940 127 N CB 1.999 40.569 38.487 0.139 0.000 1.200 127 N HN 0.676 nan 8.380 nan 0.000 0.511 128 K N 0.641 120.937 120.400 -0.174 0.000 2.557 128 K HA 0.448 4.766 4.320 -0.002 0.000 0.257 128 K C -1.994 174.309 176.600 -0.494 0.000 0.933 128 K CA -0.477 55.487 56.287 -0.539 0.000 0.820 128 K CB 1.407 33.137 32.500 -1.284 0.000 1.330 128 K HN 0.516 nan 8.250 nan 0.000 0.432 129 L N 4.879 125.763 121.223 -0.565 0.000 2.325 129 L HA 0.650 4.988 4.340 -0.002 0.000 0.281 129 L C -1.559 174.990 176.870 -0.535 0.000 1.004 129 L CA -0.695 53.913 54.840 -0.385 0.000 0.823 129 L CB 0.561 42.471 42.059 -0.248 0.000 1.236 129 L HN 0.624 nan 8.230 nan 0.000 0.415 130 F N 3.462 123.344 119.950 -0.114 0.000 2.426 130 F HA 0.685 5.210 4.527 -0.003 0.000 0.348 130 F C 0.764 176.621 175.800 0.095 0.000 1.124 130 F CA -0.573 57.399 58.000 -0.048 0.000 1.008 130 F CB 1.982 40.971 39.000 -0.018 0.000 1.139 130 F HN 0.448 nan 8.300 nan 0.000 0.452 131 G N 1.666 110.608 108.800 0.236 0.000 2.482 131 G HA2 0.465 4.423 3.960 -0.002 0.000 0.317 131 G HA3 0.465 4.423 3.960 -0.002 0.000 0.317 131 G C -1.354 173.762 174.900 0.360 0.000 1.241 131 G CA -0.744 44.567 45.100 0.352 0.000 0.967 131 G HN 0.501 nan 8.290 nan 0.000 0.482 132 E N 0.829 121.349 120.200 0.533 0.000 2.465 132 E HA 0.001 4.350 4.350 -0.002 0.000 0.260 132 E C 1.691 178.387 176.600 0.160 0.000 0.980 132 E CA -0.002 56.600 56.400 0.337 0.000 0.927 132 E CB 0.822 30.744 29.700 0.370 0.000 0.934 132 E HN 0.578 nan 8.360 nan 0.000 0.459 133 K N 2.250 122.685 120.400 0.058 0.000 2.147 133 K HA -0.151 4.167 4.320 -0.002 0.000 0.205 133 K C 1.257 177.858 176.600 0.002 0.000 1.049 133 K CA 1.541 57.843 56.287 0.025 0.000 0.936 133 K CB -0.145 32.351 32.500 -0.006 0.000 0.722 133 K HN 0.416 nan 8.250 nan 0.000 0.446 134 S N 0.016 115.712 115.700 -0.007 0.000 2.575 134 S HA 0.312 4.781 4.470 -0.002 0.000 0.215 134 S C 0.707 175.249 174.600 -0.097 0.000 0.966 134 S CA -0.431 57.746 58.200 -0.038 0.000 0.911 134 S CB 0.097 63.285 63.200 -0.020 0.000 0.780 134 S HN 0.414 nan 8.310 nan 0.000 0.514 135 A N 1.876 124.598 122.820 -0.163 0.000 2.293 135 A HA 0.681 5.000 4.320 -0.002 0.000 0.302 135 A C 0.327 177.616 177.584 -0.492 0.000 1.119 135 A CA -0.468 51.330 52.037 -0.400 0.000 0.823 135 A CB 0.698 19.312 19.000 -0.644 0.000 1.097 135 A HN 0.705 nan 8.150 nan 0.000 0.491 136 S N 1.113 116.495 115.700 -0.529 0.000 2.516 136 S HA 0.642 5.111 4.470 -0.002 0.000 0.268 136 S C -0.732 173.650 174.600 -0.364 0.000 1.251 136 S CA -0.510 57.489 58.200 -0.335 0.000 1.153 136 S CB -0.414 62.686 63.200 -0.167 0.000 1.009 136 S HN 0.347 nan 8.310 nan 0.000 0.479 137 F N 1.622 121.582 119.950 0.016 0.000 2.370 137 F HA 0.502 5.028 4.527 -0.002 0.000 0.319 137 F C 1.238 177.062 175.800 0.039 0.000 1.129 137 F CA -1.423 56.587 58.000 0.018 0.000 1.109 137 F CB 0.695 39.715 39.000 0.035 0.000 1.262 137 F HN 0.471 nan 8.300 nan 0.000 0.534 138 R N 1.330 121.989 120.500 0.264 0.000 2.522 138 R HA 0.001 4.340 4.340 -0.002 0.000 0.284 138 R C 0.884 177.293 176.300 0.182 0.000 1.032 138 R CA 0.102 56.308 56.100 0.177 0.000 1.049 138 R CB 0.397 30.796 30.300 0.165 0.000 0.956 138 R HN 0.809 nan 8.270 nan 0.000 0.422 139 E N 2.674 122.942 120.200 0.114 0.000 2.110 139 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 139 E C 1.186 177.827 176.600 0.068 0.000 0.988 139 E CA 0.895 57.346 56.400 0.085 0.000 0.804 139 E CB 0.151 29.882 29.700 0.051 0.000 0.745 139 E HN 0.628 nan 8.360 nan 0.000 0.458 140 E N 0.348 120.592 120.200 0.073 0.000 2.106 140 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 140 E C 1.810 178.435 176.600 0.042 0.000 0.984 140 E CA 0.758 57.187 56.400 0.049 0.000 0.806 140 E CB -0.255 29.478 29.700 0.056 0.000 0.750 140 E HN 0.364 nan 8.360 nan 0.000 0.458 141 Y N 1.370 121.674 120.300 0.005 0.000 2.114 141 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 141 Y C 2.141 178.017 175.900 -0.040 0.000 1.143 141 Y CA 1.385 59.471 58.100 -0.023 0.000 1.135 141 Y CB -0.192 38.255 38.460 -0.022 0.000 0.980 141 Y HN -0.058 nan 8.280 nan 0.000 0.499 142 I N 0.670 121.239 120.570 -0.001 0.000 2.226 142 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 142 I C 2.593 178.618 176.117 -0.152 0.000 1.100 142 I CA 1.647 62.895 61.300 -0.086 0.000 1.374 142 I CB -1.349 36.679 38.000 0.047 0.000 1.057 142 I HN 0.311 nan 8.210 nan 0.000 0.413 143 R N 0.898 121.338 120.500 -0.099 0.000 2.073 143 R HA -0.138 4.200 4.340 -0.002 0.000 0.234 143 R C 2.393 178.607 176.300 -0.143 0.000 1.134 143 R CA 1.309 57.349 56.100 -0.100 0.000 0.952 143 R CB -0.153 30.111 30.300 -0.060 0.000 0.850 143 R HN 0.278 nan 8.270 nan 0.000 0.433 144 L N -0.297 120.834 121.223 -0.155 0.000 2.156 144 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 144 L C 2.784 179.580 176.870 -0.123 0.000 1.095 144 L CA 0.651 55.425 54.840 -0.111 0.000 0.770 144 L CB -0.371 41.662 42.059 -0.042 0.000 0.914 144 L HN 0.398 nan 8.230 nan 0.000 0.439 145 C N -0.066 119.043 119.300 -0.319 0.000 2.446 145 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 145 C C 2.969 177.914 174.990 -0.075 0.000 1.275 145 C CA 1.130 59.991 59.018 -0.261 0.000 1.727 145 C CB -0.289 27.082 27.740 -0.615 0.000 2.010 145 C HN 0.590 nan 8.230 nan 0.000 0.486 146 Q N 1.473 121.190 119.800 -0.137 0.000 2.084 146 Q HA -0.186 4.152 4.340 -0.002 0.000 0.202 146 Q C 2.247 178.180 176.000 -0.111 0.000 0.978 146 Q CA 2.254 57.999 55.803 -0.097 0.000 0.844 146 Q CB -0.553 28.122 28.738 -0.105 0.000 0.898 146 Q HN 0.717 nan 8.270 nan 0.000 0.426 147 K N -1.210 119.075 120.400 -0.193 0.000 2.009 147 K HA -0.204 4.114 4.320 -0.002 0.000 0.210 147 K C 1.410 177.773 176.600 -0.396 0.000 1.049 147 K CA 1.740 57.815 56.287 -0.354 0.000 0.929 147 K CB -0.210 31.942 32.500 -0.579 0.000 0.714 147 K HN 0.329 nan 8.250 nan 0.000 0.440 148 Y N -1.752 118.462 120.300 -0.143 0.000 2.510 148 Y HA 0.045 4.594 4.550 -0.003 0.000 0.273 148 Y C 0.839 176.370 175.900 -0.616 0.000 1.119 148 Y CA 0.388 58.292 58.100 -0.325 0.000 1.286 148 Y CB 0.468 38.718 38.460 -0.351 0.000 1.061 148 Y HN 0.108 nan 8.280 nan 0.000 0.542 149 Y N -2.022 118.315 120.300 0.060 0.000 2.471 149 Y HA 0.232 4.781 4.550 -0.002 0.000 0.249 149 Y C 1.094 177.003 175.900 0.014 0.000 1.116 149 Y CA -0.405 57.714 58.100 0.031 0.000 1.240 149 Y CB 0.308 38.738 38.460 -0.051 0.000 1.251 149 Y HN -0.239 nan 8.280 nan 0.000 0.527 150 S N 0.777 116.516 115.700 0.065 0.000 3.559 150 S HA -0.213 4.256 4.470 -0.002 0.000 0.369 150 S C 1.197 175.821 174.600 0.039 0.000 0.987 150 S CA 0.852 59.074 58.200 0.036 0.000 1.187 150 S CB -1.510 61.721 63.200 0.051 0.000 0.914 150 S HN 0.644 nan 8.310 nan 0.000 0.480 151 S N 0.206 115.905 115.700 -0.000 0.000 2.593 151 S HA 0.123 4.592 4.470 -0.002 0.000 0.217 151 S C 0.276 174.778 174.600 -0.164 0.000 0.966 151 S CA -0.091 58.064 58.200 -0.074 0.000 0.914 151 S CB -0.063 63.072 63.200 -0.107 0.000 0.776 151 S HN 0.529 nan 8.310 nan 0.000 0.523 152 E N 1.169 121.300 120.200 -0.114 0.000 2.160 152 E HA -0.128 4.221 4.350 -0.002 0.000 0.180 152 E C -2.487 173.985 176.600 -0.214 0.000 1.452 152 E CA 0.378 56.699 56.400 -0.131 0.000 0.683 152 E CB -2.003 27.643 29.700 -0.089 0.000 1.072 152 E HN 0.445 nan 8.360 nan 0.000 0.332 153 P HA -0.037 nan 4.420 nan 0.000 0.261 153 P C -0.064 177.130 177.300 -0.176 0.000 1.183 153 P CA 0.775 63.756 63.100 -0.198 0.000 0.761 153 P CB 0.519 32.148 31.700 -0.118 0.000 0.785 154 Q N 2.613 122.272 119.800 -0.235 0.000 2.356 154 Q HA 0.663 5.001 4.340 -0.002 0.000 0.270 154 Q C -1.262 174.709 176.000 -0.049 0.000 1.058 154 Q CA -1.052 54.658 55.803 -0.155 0.000 0.802 154 Q CB 1.811 30.401 28.738 -0.246 0.000 1.303 154 Q HN 0.450 nan 8.270 nan 0.000 0.444 155 A N 2.603 125.419 122.820 -0.006 0.000 2.363 155 A HA 0.638 4.956 4.320 -0.002 0.000 0.270 155 A C -0.335 177.232 177.584 -0.028 0.000 1.121 155 A CA -0.241 51.804 52.037 0.014 0.000 0.800 155 A CB 0.411 19.423 19.000 0.019 0.000 1.052 155 A HN 0.668 nan 8.150 nan 0.000 0.493 156 V N -0.804 119.040 119.914 -0.117 0.000 3.167 156 V HA 0.674 4.793 4.120 -0.002 0.000 0.310 156 V C -0.770 175.131 176.094 -0.322 0.000 1.207 156 V CA -0.845 61.297 62.300 -0.264 0.000 1.059 156 V CB 2.086 33.617 31.823 -0.488 0.000 1.079 156 V HN 0.684 nan 8.190 nan 0.000 0.446 157 D N 0.171 120.392 120.400 -0.298 0.000 2.638 157 D HA 0.403 5.042 4.640 -0.002 0.000 0.245 157 D C 0.409 176.629 176.300 -0.133 0.000 1.176 157 D CA -0.458 53.443 54.000 -0.166 0.000 0.996 157 D CB -0.047 40.703 40.800 -0.083 0.000 1.012 157 D HN 0.430 nan 8.370 nan 0.000 0.515 158 F N 1.014 120.971 119.950 0.012 0.000 2.186 158 F HA -0.044 4.482 4.527 -0.003 0.000 0.299 158 F C 2.044 177.845 175.800 0.002 0.000 1.090 158 F CA 0.252 58.254 58.000 0.002 0.000 1.307 158 F CB -0.464 38.541 39.000 0.008 0.000 1.019 158 F HN 0.305 nan 8.300 nan 0.000 0.489 159 L N 0.161 121.496 121.223 0.187 0.000 2.042 159 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 159 L C 1.912 178.825 176.870 0.071 0.000 1.076 159 L CA 2.067 56.972 54.840 0.108 0.000 0.749 159 L CB -0.468 41.635 42.059 0.073 0.000 0.893 159 L HN 0.169 nan 8.230 nan 0.000 0.432 160 E N -2.810 117.422 120.200 0.052 0.000 2.399 160 E HA 0.145 4.493 4.350 -0.002 0.000 0.205 160 E C 0.432 177.049 176.600 0.028 0.000 0.906 160 E CA 0.440 56.859 56.400 0.033 0.000 0.998 160 E CB 0.455 30.165 29.700 0.018 0.000 1.002 160 E HN 0.357 nan 8.360 nan 0.000 0.501 161 C N 1.556 120.870 119.300 0.023 0.000 3.163 161 C HA 0.522 4.980 4.460 -0.002 0.000 0.228 161 C C 1.535 176.538 174.990 0.022 0.000 1.593 161 C CA -0.583 58.441 59.018 0.010 0.000 1.489 161 C CB -0.456 27.274 27.740 -0.016 0.000 2.294 161 C HN 0.408 nan 8.230 nan 0.000 0.508 162 A N 0.899 123.762 122.820 0.072 0.000 1.902 162 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 162 A C 2.154 179.787 177.584 0.081 0.000 1.181 162 A CA 2.128 54.248 52.037 0.139 0.000 0.623 162 A CB -0.256 18.828 19.000 0.141 0.000 0.818 162 A HN 0.602 nan 8.150 nan 0.000 0.443 163 E N 0.158 120.380 120.200 0.038 0.000 2.106 163 E HA -0.186 4.162 4.350 -0.002 0.000 0.192 163 E C 1.918 178.516 176.600 -0.004 0.000 0.984 163 E CA 1.615 58.023 56.400 0.014 0.000 0.806 163 E CB -0.296 29.409 29.700 0.008 0.000 0.750 163 E HN 0.719 nan 8.360 nan 0.000 0.458 164 E N -0.566 119.627 120.200 -0.012 0.000 2.077 164 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 164 E C 1.897 178.460 176.600 -0.063 0.000 0.989 164 E CA 1.072 57.453 56.400 -0.032 0.000 0.800 164 E CB -0.217 29.463 29.700 -0.033 0.000 0.746 164 E HN 0.315 nan 8.360 nan 0.000 0.452 165 A N 1.451 124.222 122.820 -0.081 0.000 1.902 165 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 165 A C 2.202 179.716 177.584 -0.118 0.000 1.181 165 A CA 1.578 53.513 52.037 -0.169 0.000 0.623 165 A CB -0.579 18.239 19.000 -0.303 0.000 0.818 165 A HN 0.232 nan 8.150 nan 0.000 0.443 166 R N -0.434 120.051 120.500 -0.025 0.000 2.091 166 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 166 R C 1.963 178.217 176.300 -0.076 0.000 1.136 166 R CA 1.635 57.708 56.100 -0.045 0.000 0.959 166 R CB -0.158 30.126 30.300 -0.027 0.000 0.856 166 R HN 0.269 nan 8.270 nan 0.000 0.437 167 K N 0.856 121.222 120.400 -0.056 0.000 2.103 167 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 167 K C 1.963 178.536 176.600 -0.046 0.000 1.048 167 K CA 1.417 57.679 56.287 -0.041 0.000 0.930 167 K CB -0.233 32.252 32.500 -0.026 0.000 0.716 167 K HN 0.255 nan 8.250 nan 0.000 0.444 168 K N 0.910 121.262 120.400 -0.079 0.000 2.057 168 K HA -0.044 4.274 4.320 -0.002 0.000 0.206 168 K C 2.201 178.736 176.600 -0.108 0.000 1.050 168 K CA 0.875 57.121 56.287 -0.068 0.000 0.935 168 K CB -0.052 32.390 32.500 -0.098 0.000 0.715 168 K HN -0.007 nan 8.250 nan 0.000 0.439 169 I N 1.599 121.981 120.570 -0.314 0.000 2.226 169 I HA -0.287 3.881 4.170 -0.002 0.000 0.245 169 I C 1.853 177.946 176.117 -0.041 0.000 1.100 169 I CA 1.003 62.025 61.300 -0.464 0.000 1.374 169 I CB -0.386 37.236 38.000 -0.630 0.000 1.057 169 I HN 0.230 nan 8.210 nan 0.000 0.413 170 N N 0.485 119.166 118.700 -0.032 0.000 2.166 170 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 170 N C 2.017 177.572 175.510 0.076 0.000 1.019 170 N CA 1.307 54.375 53.050 0.030 0.000 0.856 170 N CB -0.292 38.191 38.487 -0.005 0.000 0.993 170 N HN 0.189 nan 8.380 nan 0.000 0.426 171 S N -0.201 115.541 115.700 0.071 0.000 2.383 171 S HA -0.125 4.344 4.470 -0.002 0.000 0.227 171 S C 1.593 176.273 174.600 0.134 0.000 1.026 171 S CA 0.636 58.884 58.200 0.080 0.000 0.981 171 S CB -0.294 62.946 63.200 0.066 0.000 0.818 171 S HN 0.549 nan 8.310 nan 0.000 0.472 172 W N 2.240 123.565 121.300 0.042 0.000 2.358 172 W HA -0.166 4.493 4.660 -0.003 0.000 0.303 172 W C 1.933 178.513 176.519 0.100 0.000 1.208 172 W CA 1.133 58.543 57.345 0.109 0.000 1.274 172 W CB -0.482 29.132 29.460 0.256 0.000 1.138 172 W HN -0.001 nan 8.180 nan 0.000 0.515 173 V N 1.092 121.215 119.914 0.349 0.000 2.358 173 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 173 V C 2.407 178.489 176.094 -0.021 0.000 1.047 173 V CA 2.316 64.717 62.300 0.169 0.000 1.035 173 V CB -1.040 30.946 31.823 0.272 0.000 0.658 173 V HN 0.201 nan 8.190 nan 0.000 0.452 174 K N -0.090 120.312 120.400 0.003 0.000 2.032 174 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 174 K C 2.228 178.764 176.600 -0.105 0.000 1.048 174 K CA 2.123 58.392 56.287 -0.031 0.000 0.927 174 K CB -0.370 32.124 32.500 -0.009 0.000 0.712 174 K HN 0.473 nan 8.250 nan 0.000 0.441 175 T N 1.433 115.896 114.554 -0.151 0.000 2.684 175 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 175 T C 1.756 176.281 174.700 -0.292 0.000 1.036 175 T CA 1.340 63.314 62.100 -0.210 0.000 1.148 175 T CB -0.177 68.559 68.868 -0.220 0.000 0.863 175 T HN 0.298 nan 8.240 nan 0.000 0.436 176 Q N 1.012 120.560 119.800 -0.419 0.000 2.170 176 Q HA -0.049 4.290 4.340 -0.002 0.000 0.203 176 Q C 2.365 178.228 176.000 -0.228 0.000 0.976 176 Q CA 1.514 57.078 55.803 -0.398 0.000 0.858 176 Q CB -1.106 27.279 28.738 -0.588 0.000 0.907 176 Q HN 0.741 nan 8.270 nan 0.000 0.433 177 T N -2.084 112.374 114.554 -0.160 0.000 3.206 177 T HA 0.162 4.511 4.350 -0.002 0.000 0.253 177 T C 0.187 174.757 174.700 -0.217 0.000 1.042 177 T CA -0.421 61.647 62.100 -0.053 0.000 0.931 177 T CB 0.196 69.124 68.868 0.101 0.000 1.029 177 T HN 0.019 nan 8.240 nan 0.000 0.564 178 K N 0.835 121.026 120.400 -0.349 0.000 3.016 178 K HA -0.221 4.097 4.320 -0.002 0.000 0.262 178 K C 1.227 177.740 176.600 -0.144 0.000 1.043 178 K CA 0.832 56.925 56.287 -0.323 0.000 0.761 178 K CB -2.472 29.689 32.500 -0.565 0.000 1.230 178 K HN 1.137 nan 8.250 nan 0.000 0.485 179 G N -0.549 108.197 108.800 -0.090 0.000 2.175 179 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.244 179 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.244 179 G C 0.877 175.781 174.900 0.006 0.000 0.982 179 G CA 0.485 45.564 45.100 -0.035 0.000 0.641 179 G HN 0.251 nan 8.290 nan 0.000 0.527 180 K N -0.091 120.330 120.400 0.035 0.000 2.243 180 K HA 0.260 4.578 4.320 -0.002 0.000 0.201 180 K C 1.130 177.774 176.600 0.073 0.000 1.051 180 K CA 0.640 56.974 56.287 0.079 0.000 0.970 180 K CB 0.267 32.859 32.500 0.154 0.000 0.755 180 K HN 0.482 nan 8.250 nan 0.000 0.465 181 I N 3.165 123.773 120.570 0.063 0.000 2.621 181 I HA 0.130 4.299 4.170 -0.002 0.000 0.276 181 I C -2.022 174.112 176.117 0.028 0.000 1.118 181 I CA -1.878 59.446 61.300 0.040 0.000 1.159 181 I CB 1.134 39.171 38.000 0.062 0.000 1.357 181 I HN -0.207 nan 8.210 nan 0.000 0.513 182 P HA 0.022 nan 4.420 nan 0.000 0.224 182 P C 0.238 177.552 177.300 0.022 0.000 1.157 182 P CA 0.952 64.066 63.100 0.023 0.000 0.799 182 P CB 0.635 32.350 31.700 0.026 0.000 0.809 183 N N -0.129 118.583 118.700 0.020 0.000 2.711 183 N HA 0.084 4.823 4.740 -0.002 0.000 0.263 183 N C 0.623 176.127 175.510 -0.010 0.000 1.667 183 N CA -0.289 52.767 53.050 0.011 0.000 0.785 183 N CB 1.035 39.541 38.487 0.030 0.000 1.231 183 N HN -0.094 nan 8.380 nan 0.000 0.503 184 L N 0.902 122.116 121.223 -0.014 0.000 1.989 184 L HA 0.045 4.383 4.340 -0.002 0.000 0.211 184 L C 0.206 177.026 176.870 -0.084 0.000 1.071 184 L CA 1.955 56.784 54.840 -0.019 0.000 0.749 184 L CB -0.065 42.022 42.059 0.047 0.000 0.890 184 L HN 0.317 nan 8.230 nan 0.000 0.431 185 L N 2.258 123.390 121.223 -0.151 0.000 2.260 185 L HA 0.337 4.675 4.340 -0.002 0.000 0.289 185 L C -2.030 174.656 176.870 -0.308 0.000 1.057 185 L CA -1.999 52.618 54.840 -0.371 0.000 0.811 185 L CB 0.541 42.430 42.059 -0.284 0.000 1.184 185 L HN 0.099 nan 8.230 nan 0.000 0.429 186 P HA 0.104 nan 4.420 nan 0.000 0.276 186 P C -0.679 176.531 177.300 -0.149 0.000 1.261 186 P CA -0.621 62.371 63.100 -0.181 0.000 0.800 186 P CB 0.568 32.204 31.700 -0.106 0.000 1.066 187 E N -0.261 119.900 120.200 -0.066 0.000 2.452 187 E HA 0.226 4.574 4.350 -0.002 0.000 0.261 187 E C 1.073 177.656 176.600 -0.028 0.000 0.987 187 E CA 0.829 57.205 56.400 -0.040 0.000 0.926 187 E CB -0.480 29.211 29.700 -0.015 0.000 0.934 187 E HN 0.822 nan 8.360 nan 0.000 0.452 188 G N 2.405 111.193 108.800 -0.020 0.000 2.176 188 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.253 188 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.253 188 G C 1.058 175.968 174.900 0.015 0.000 0.979 188 G CA 0.589 45.693 45.100 0.007 0.000 0.641 188 G HN 0.617 nan 8.290 nan 0.000 0.530 189 S N -0.981 114.693 115.700 -0.043 0.000 2.453 189 S HA 0.392 4.861 4.470 -0.002 0.000 0.231 189 S C 1.026 175.620 174.600 -0.010 0.000 1.005 189 S CA 1.332 59.515 58.200 -0.029 0.000 0.949 189 S CB 0.009 62.933 63.200 -0.460 0.000 0.774 189 S HN 1.975 nan 8.310 nan 0.000 0.510 190 V N -0.145 119.741 119.914 -0.046 0.000 2.876 190 V HA 0.878 4.997 4.120 -0.002 0.000 0.312 190 V C -1.332 174.750 176.094 -0.020 0.000 1.085 190 V CA -0.764 61.495 62.300 -0.069 0.000 0.945 190 V CB 2.086 33.869 31.823 -0.066 0.000 1.017 190 V HN 0.398 nan 8.190 nan 0.000 0.428 191 D N 1.936 122.315 120.400 -0.035 0.000 2.825 191 D HA 0.464 5.103 4.640 -0.002 0.000 0.327 191 D C 0.973 177.289 176.300 0.027 0.000 1.277 191 D CA 0.111 54.119 54.000 0.012 0.000 0.950 191 D CB 0.907 41.714 40.800 0.011 0.000 1.438 191 D HN 0.764 nan 8.370 nan 0.000 0.526 192 G N -1.127 107.699 108.800 0.043 0.000 2.535 192 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 192 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 192 G C 0.441 175.366 174.900 0.041 0.000 1.122 192 G CA 0.603 45.738 45.100 0.059 0.000 0.769 192 G HN 0.482 nan 8.290 nan 0.000 0.549 193 D N 0.069 120.473 120.400 0.007 0.000 2.339 193 D HA 0.037 4.676 4.640 -0.002 0.000 0.217 193 D C 0.728 176.974 176.300 -0.089 0.000 1.050 193 D CA 0.274 54.269 54.000 -0.009 0.000 0.856 193 D CB 0.215 41.025 40.800 0.017 0.000 0.922 193 D HN 0.055 nan 8.370 nan 0.000 0.518 194 T N 1.317 115.765 114.554 -0.177 0.000 2.888 194 T HA 0.106 4.454 4.350 -0.002 0.000 0.301 194 T C 1.420 175.896 174.700 -0.372 0.000 1.001 194 T CA 0.035 61.875 62.100 -0.432 0.000 1.147 194 T CB 1.629 70.013 68.868 -0.807 0.000 0.931 194 T HN -0.059 nan 8.240 nan 0.000 0.541 195 R N 1.766 122.096 120.500 -0.282 0.000 2.257 195 R HA 0.366 4.704 4.340 -0.002 0.000 0.195 195 R C 0.319 176.719 176.300 0.167 0.000 0.921 195 R CA 0.281 56.412 56.100 0.052 0.000 1.069 195 R CB 0.345 30.719 30.300 0.123 0.000 1.115 195 R HN 0.594 nan 8.270 nan 0.000 0.571 196 M N 0.581 120.111 119.600 -0.116 0.000 2.365 196 M HA 0.311 4.790 4.480 -0.002 0.000 0.288 196 M C -1.897 174.325 176.300 -0.130 0.000 1.152 196 M CA -0.557 54.709 55.300 -0.057 0.000 0.948 196 M CB 2.572 34.994 32.600 -0.295 0.000 1.729 196 M HN -0.274 nan 8.290 nan 0.000 0.487 197 V N 5.089 125.040 119.914 0.062 0.000 2.444 197 V HA 0.498 4.616 4.120 -0.002 0.000 0.294 197 V C -1.003 175.144 176.094 0.088 0.000 1.022 197 V CA -0.662 61.673 62.300 0.059 0.000 0.850 197 V CB 1.702 33.612 31.823 0.146 0.000 0.992 197 V HN 0.710 nan 8.190 nan 0.000 0.426 198 L N 6.140 127.358 121.223 -0.007 0.000 2.272 198 L HA 0.679 5.018 4.340 -0.002 0.000 0.289 198 L C -0.229 176.651 176.870 0.016 0.000 1.032 198 L CA -0.086 54.730 54.840 -0.040 0.000 0.810 198 L CB 1.659 43.646 42.059 -0.119 0.000 1.205 198 L HN 0.383 nan 8.230 nan 0.000 0.422 199 V N 2.971 122.901 119.914 0.028 0.000 2.735 199 V HA 0.547 4.666 4.120 -0.002 0.000 0.310 199 V C -0.475 175.696 176.094 0.128 0.000 1.061 199 V CA -0.757 61.612 62.300 0.115 0.000 0.913 199 V CB 2.106 34.050 31.823 0.201 0.000 1.005 199 V HN 0.826 nan 8.190 nan 0.000 0.428 200 N N 2.276 121.091 118.700 0.191 0.000 2.238 200 N HA 0.772 5.510 4.740 -0.002 0.000 0.302 200 N C -1.120 174.584 175.510 0.323 0.000 1.072 200 N CA -0.236 52.955 53.050 0.236 0.000 0.792 200 N CB 2.566 41.126 38.487 0.122 0.000 1.425 200 N HN 0.868 nan 8.380 nan 0.000 0.478 201 A N 2.396 125.438 122.820 0.370 0.000 2.371 201 A HA 0.636 4.955 4.320 -0.002 0.000 0.311 201 A C -1.261 176.509 177.584 0.310 0.000 1.068 201 A CA -0.658 51.568 52.037 0.315 0.000 0.744 201 A CB 1.595 20.739 19.000 0.241 0.000 1.239 201 A HN 0.420 nan 8.150 nan 0.000 0.435 202 V N 2.678 122.792 119.914 0.334 0.000 2.709 202 V HA 0.793 4.912 4.120 -0.002 0.000 0.308 202 V C -2.002 174.372 176.094 0.468 0.000 1.062 202 V CA -0.553 61.971 62.300 0.373 0.000 0.901 202 V CB 1.907 33.932 31.823 0.338 0.000 1.003 202 V HN 1.054 nan 8.190 nan 0.000 0.425 203 Y N 6.648 127.132 120.300 0.307 0.000 2.421 203 Y HA 0.743 5.292 4.550 -0.002 0.000 0.339 203 Y C -1.815 174.291 175.900 0.343 0.000 0.996 203 Y CA -1.262 57.011 58.100 0.289 0.000 1.046 203 Y CB 2.037 40.584 38.460 0.146 0.000 1.226 203 Y HN 0.718 nan 8.280 nan 0.000 0.445 204 F N 6.468 126.026 119.950 -0.653 0.000 2.561 204 F HA 0.647 5.173 4.527 -0.003 0.000 0.313 204 F C -1.731 173.602 175.800 -0.778 0.000 1.126 204 F CA -0.862 56.837 58.000 -0.501 0.000 0.918 204 F CB 1.579 40.469 39.000 -0.184 0.000 1.199 204 F HN 0.491 nan 8.300 nan 0.000 0.444 205 K N 4.374 124.041 120.400 -1.222 0.000 2.578 205 K HA 0.717 5.036 4.320 -0.002 0.000 0.250 205 K C -1.009 174.919 176.600 -1.119 0.000 0.955 205 K CA -0.603 55.041 56.287 -1.071 0.000 0.825 205 K CB 1.577 33.816 32.500 -0.434 0.000 1.151 205 K HN 0.940 nan 8.250 nan 0.000 0.432 206 G N 2.698 110.709 108.800 -1.315 0.000 2.680 206 G HA2 0.494 4.452 3.960 -0.002 0.000 0.290 206 G HA3 0.494 4.452 3.960 -0.002 0.000 0.290 206 G C -1.440 173.185 174.900 -0.458 0.000 1.355 206 G CA -0.741 43.886 45.100 -0.789 0.000 0.903 206 G HN 0.432 nan 8.290 nan 0.000 0.474 207 K N -0.125 120.177 120.400 -0.162 0.000 2.203 207 K HA 0.320 4.638 4.320 -0.002 0.000 0.251 207 K C -1.004 175.636 176.600 0.068 0.000 0.944 207 K CA -0.595 55.640 56.287 -0.087 0.000 0.829 207 K CB 2.366 34.861 32.500 -0.009 0.000 1.125 207 K HN 0.548 nan 8.250 nan 0.000 0.430 208 W N 2.391 123.804 121.300 0.188 0.000 2.158 208 W HA 0.047 4.704 4.660 -0.004 0.000 0.339 208 W C 1.668 178.189 176.519 0.003 0.000 1.294 208 W CA -0.063 57.314 57.345 0.053 0.000 1.231 208 W CB 0.421 29.867 29.460 -0.023 0.000 1.143 208 W HN 0.699 nan 8.180 nan 0.000 0.571 209 K N 0.343 120.879 120.400 0.227 0.000 2.103 209 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 209 K C 0.128 176.750 176.600 0.037 0.000 1.048 209 K CA 1.221 57.566 56.287 0.098 0.000 0.930 209 K CB -0.032 32.493 32.500 0.041 0.000 0.716 209 K HN 0.385 nan 8.250 nan 0.000 0.444 210 T N 2.953 117.499 114.554 -0.013 0.000 2.841 210 T HA 0.330 4.678 4.350 -0.002 0.000 0.285 210 T C -2.776 171.840 174.700 -0.140 0.000 0.991 210 T CA -1.657 60.377 62.100 -0.110 0.000 0.966 210 T CB 1.994 70.724 68.868 -0.230 0.000 0.962 210 T HN 0.024 nan 8.240 nan 0.000 0.438 211 P HA 0.322 nan 4.420 nan 0.000 0.272 211 P C -0.671 176.537 177.300 -0.154 0.000 1.223 211 P CA -0.443 62.667 63.100 0.017 0.000 0.784 211 P CB 0.448 32.182 31.700 0.056 0.000 0.923 212 F N 0.035 119.937 119.950 -0.079 0.000 2.370 212 F HA 0.268 4.795 4.527 -0.001 0.000 0.319 212 F C 1.468 177.240 175.800 -0.047 0.000 1.129 212 F CA -0.126 57.790 58.000 -0.139 0.000 1.109 212 F CB 0.724 39.621 39.000 -0.172 0.000 1.262 212 F HN 0.285 nan 8.300 nan 0.000 0.534 213 E N 2.212 122.529 120.200 0.195 0.000 2.156 213 E HA 0.153 4.502 4.350 -0.002 0.000 0.279 213 E C -1.013 175.691 176.600 0.173 0.000 0.965 213 E CA -0.762 55.734 56.400 0.161 0.000 0.789 213 E CB 0.823 30.622 29.700 0.165 0.000 1.098 213 E HN 0.431 nan 8.360 nan 0.000 0.397 214 K N 4.514 124.991 120.400 0.128 0.000 2.382 214 K HA 0.082 4.400 4.320 -0.002 0.000 0.286 214 K C 0.310 176.983 176.600 0.122 0.000 1.062 214 K CA -0.022 56.329 56.287 0.106 0.000 1.000 214 K CB 0.653 33.202 32.500 0.082 0.000 0.954 214 K HN 0.352 nan 8.250 nan 0.000 0.470 221 P HA 0.169 nan 4.420 nan 0.000 0.276 221 P C -1.030 176.375 177.300 0.174 0.000 1.243 221 P CA 0.694 63.900 63.100 0.176 0.000 0.768 221 P CB 0.218 31.987 31.700 0.114 0.000 0.856 222 F N 4.011 123.993 119.950 0.053 0.000 2.415 222 F HA 0.457 4.983 4.527 -0.003 0.000 0.348 222 F C 0.733 176.567 175.800 0.057 0.000 1.119 222 F CA -1.328 56.715 58.000 0.070 0.000 1.069 222 F CB 1.252 40.303 39.000 0.086 0.000 1.124 222 F HN 0.070 nan 8.300 nan 0.000 0.472 223 R N 5.428 125.770 120.500 -0.264 0.000 2.325 223 R HA 0.287 4.625 4.340 -0.002 0.000 0.323 223 R C -0.409 175.870 176.300 -0.035 0.000 1.177 223 R CA 0.070 56.098 56.100 -0.121 0.000 1.018 223 R CB -0.166 30.032 30.300 -0.169 0.000 1.070 223 R HN 0.666 nan 8.270 nan 0.000 0.495 224 V N 3.672 123.670 119.914 0.138 0.000 2.379 224 V HA -0.039 4.079 4.120 -0.002 0.000 0.245 224 V C 0.492 176.628 176.094 0.070 0.000 1.044 224 V CA 1.862 64.262 62.300 0.167 0.000 1.036 224 V CB -0.970 30.931 31.823 0.129 0.000 0.664 224 V HN 0.964 nan 8.190 nan 0.000 0.453 225 N N -2.615 116.107 118.700 0.036 0.000 3.308 225 N HA 0.076 4.814 4.740 -0.002 0.000 0.276 225 N C 0.487 175.998 175.510 0.001 0.000 1.533 225 N CA 0.068 53.127 53.050 0.015 0.000 0.878 225 N CB 0.713 39.208 38.487 0.015 0.000 1.566 225 N HN -0.099 nan 8.380 nan 0.000 0.546 226 S N -2.330 113.366 115.700 -0.005 0.000 2.555 226 S HA 0.133 4.601 4.470 -0.002 0.000 0.230 226 S C 1.105 175.701 174.600 -0.007 0.000 0.978 226 S CA 0.599 58.792 58.200 -0.012 0.000 0.934 226 S CB -0.572 62.619 63.200 -0.014 0.000 0.766 226 S HN 0.854 nan 8.310 nan 0.000 0.533 227 A N -0.021 122.799 122.820 0.000 0.000 2.508 227 A HA 0.456 4.774 4.320 -0.002 0.000 0.257 227 A C 0.338 177.929 177.584 0.010 0.000 1.226 227 A CA -0.471 51.568 52.037 0.003 0.000 0.947 227 A CB 0.361 19.363 19.000 0.003 0.000 1.079 227 A HN 0.516 nan 8.150 nan 0.000 0.531 228 Q N -0.098 119.712 119.800 0.017 0.000 2.284 228 Q HA 0.502 4.841 4.340 -0.002 0.000 0.269 228 Q C -1.357 174.672 176.000 0.048 0.000 1.026 228 Q CA -0.465 55.356 55.803 0.030 0.000 0.831 228 Q CB 2.532 31.289 28.738 0.031 0.000 1.322 228 Q HN 0.391 nan 8.270 nan 0.000 0.419 229 R N 0.892 121.426 120.500 0.057 0.000 2.621 229 R HA 0.680 5.019 4.340 -0.002 0.000 0.292 229 R C -1.053 175.310 176.300 0.105 0.000 0.969 229 R CA -0.576 55.575 56.100 0.086 0.000 0.887 229 R CB 2.351 32.689 30.300 0.064 0.000 1.180 229 R HN 0.419 nan 8.270 nan 0.000 0.450 230 T N 3.738 118.382 114.554 0.152 0.000 2.879 230 T HA 0.347 4.695 4.350 -0.002 0.000 0.290 230 T C -2.660 172.127 174.700 0.145 0.000 0.993 230 T CA -1.647 60.527 62.100 0.123 0.000 0.975 230 T CB 2.143 71.061 68.868 0.082 0.000 0.981 230 T HN 0.250 nan 8.240 nan 0.000 0.439 231 P HA 0.302 nan 4.420 nan 0.000 0.268 231 P C -0.868 176.409 177.300 -0.038 0.000 1.204 231 P CA -0.394 62.802 63.100 0.160 0.000 0.768 231 P CB 0.504 32.398 31.700 0.324 0.000 0.842 232 V N 0.535 120.255 119.914 -0.323 0.000 2.888 232 V HA 0.532 4.651 4.120 -0.002 0.000 0.309 232 V C -0.718 174.917 176.094 -0.765 0.000 1.114 232 V CA -1.319 60.762 62.300 -0.364 0.000 0.940 232 V CB 2.023 33.781 31.823 -0.109 0.000 1.021 232 V HN 0.282 nan 8.190 nan 0.000 0.426 233 Q N 4.308 123.834 119.800 -0.456 0.000 2.286 233 Q HA 0.428 4.766 4.340 -0.002 0.000 0.267 233 Q C -0.457 175.452 176.000 -0.151 0.000 1.028 233 Q CA 0.285 55.914 55.803 -0.291 0.000 0.901 233 Q CB 0.811 29.505 28.738 -0.075 0.000 1.183 233 Q HN 0.788 nan 8.270 nan 0.000 0.392 234 M N 3.942 123.507 119.600 -0.059 0.000 2.409 234 M HA 0.465 4.943 4.480 -0.002 0.000 0.329 234 M C -0.463 175.874 176.300 0.061 0.000 1.180 234 M CA -0.219 55.108 55.300 0.045 0.000 1.053 234 M CB 1.532 34.238 32.600 0.176 0.000 1.586 234 M HN 0.709 nan 8.290 nan 0.000 0.461 235 M N 1.735 121.334 119.600 -0.001 0.000 2.393 235 M HA 0.410 4.888 4.480 -0.002 0.000 0.316 235 M C -1.437 174.937 176.300 0.124 0.000 1.087 235 M CA -0.731 54.549 55.300 -0.033 0.000 0.937 235 M CB 2.251 34.594 32.600 -0.428 0.000 1.668 235 M HN 0.541 nan 8.290 nan 0.000 0.438 236 Y N 3.160 123.513 120.300 0.088 0.000 2.446 236 Y HA 0.784 5.334 4.550 -0.001 0.000 0.345 236 Y C -1.971 173.919 175.900 -0.016 0.000 0.984 236 Y CA -1.204 56.842 58.100 -0.090 0.000 1.058 236 Y CB 1.548 39.858 38.460 -0.249 0.000 1.220 236 Y HN 0.688 nan 8.280 nan 0.000 0.455 237 L N 6.203 126.865 121.223 -0.936 0.000 2.482 237 L HA 0.604 4.943 4.340 -0.002 0.000 0.263 237 L C -1.809 174.426 176.870 -1.059 0.000 0.957 237 L CA -0.667 53.606 54.840 -0.944 0.000 0.836 237 L CB 2.113 43.567 42.059 -1.009 0.000 1.324 237 L HN 0.761 nan 8.230 nan 0.000 0.406 238 R N 3.457 123.500 120.500 -0.762 0.000 2.388 238 R HA 0.711 5.049 4.340 -0.002 0.000 0.314 238 R C -1.324 174.795 176.300 -0.302 0.000 0.959 238 R CA -0.279 55.553 56.100 -0.446 0.000 0.851 238 R CB 1.099 31.252 30.300 -0.244 0.000 1.168 238 R HN 0.787 nan 8.270 nan 0.000 0.472 239 E N 2.615 122.657 120.200 -0.262 0.000 2.423 239 E HA 0.216 4.564 4.350 -0.002 0.000 0.280 239 E C -1.586 174.914 176.600 -0.167 0.000 1.030 239 E CA -0.841 55.427 56.400 -0.220 0.000 0.812 239 E CB 1.127 30.651 29.700 -0.293 0.000 1.313 239 E HN 0.188 nan 8.360 nan 0.000 0.456 240 K N 2.297 122.619 120.400 -0.130 0.000 2.363 240 K HA 0.342 4.660 4.320 -0.002 0.000 0.289 240 K C -0.464 176.066 176.600 -0.117 0.000 1.063 240 K CA 0.100 56.327 56.287 -0.099 0.000 0.967 240 K CB -0.448 32.008 32.500 -0.073 0.000 0.987 240 K HN 0.426 nan 8.250 nan 0.000 0.473 241 L N 2.254 123.409 121.223 -0.113 0.000 2.376 241 L HA 0.334 4.673 4.340 -0.002 0.000 0.258 241 L C -0.131 176.690 176.870 -0.082 0.000 1.013 241 L CA -1.173 53.588 54.840 -0.131 0.000 0.822 241 L CB 1.815 43.757 42.059 -0.197 0.000 1.388 241 L HN 0.389 nan 8.230 nan 0.000 0.413 242 N N 2.464 121.120 118.700 -0.075 0.000 2.430 242 N HA 0.499 5.237 4.740 -0.002 0.000 0.265 242 N C -1.025 174.483 175.510 -0.004 0.000 1.100 242 N CA 0.093 53.139 53.050 -0.006 0.000 0.961 242 N CB 1.632 40.138 38.487 0.031 0.000 1.075 242 N HN 0.469 nan 8.380 nan 0.000 0.478 243 I N 0.375 120.974 120.570 0.049 0.000 2.686 243 I HA 0.705 4.873 4.170 -0.002 0.000 0.295 243 I C -0.168 176.038 176.117 0.147 0.000 1.114 243 I CA -0.485 60.852 61.300 0.062 0.000 1.038 243 I CB 1.767 39.788 38.000 0.035 0.000 1.238 243 I HN 0.521 nan 8.210 nan 0.000 0.420 244 G N 4.498 113.375 108.800 0.127 0.000 2.870 244 G HA2 0.496 4.454 3.960 -0.002 0.000 0.299 244 G HA3 0.496 4.454 3.960 -0.002 0.000 0.299 244 G C -2.472 172.372 174.900 -0.094 0.000 1.324 244 G CA -0.460 44.699 45.100 0.098 0.000 0.808 244 G HN 0.522 nan 8.290 nan 0.000 0.535 245 Y N -0.090 119.902 120.300 -0.514 0.000 2.396 245 Y HA 0.600 5.148 4.550 -0.004 0.000 0.332 245 Y C -0.693 174.784 175.900 -0.704 0.000 1.034 245 Y CA -1.003 56.832 58.100 -0.440 0.000 1.057 245 Y CB 1.642 40.008 38.460 -0.156 0.000 1.220 245 Y HN 0.431 nan 8.280 nan 0.000 0.440 246 I N 5.998 125.930 120.570 -1.064 0.000 2.287 246 I HA 0.182 4.351 4.170 -0.002 0.000 0.290 246 I C 0.766 176.570 176.117 -0.521 0.000 1.069 246 I CA -0.218 60.617 61.300 -0.775 0.000 1.237 246 I CB 1.417 38.992 38.000 -0.708 0.000 1.418 246 I HN 0.704 nan 8.210 nan 0.000 0.481 247 E N 3.530 123.652 120.200 -0.130 0.000 2.077 247 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 247 E C 1.279 177.876 176.600 -0.006 0.000 0.989 247 E CA 1.751 58.178 56.400 0.045 0.000 0.800 247 E CB 0.149 29.958 29.700 0.182 0.000 0.746 247 E HN 0.562 nan 8.360 nan 0.000 0.452 248 D N -0.798 119.602 120.400 0.000 0.000 2.218 248 D HA -0.101 4.538 4.640 -0.002 0.000 0.204 248 D C 1.146 177.430 176.300 -0.026 0.000 0.976 248 D CA 0.862 54.869 54.000 0.011 0.000 0.853 248 D CB 0.104 40.927 40.800 0.038 0.000 0.939 248 D HN 0.271 nan 8.370 nan 0.000 0.481 249 L N -0.285 120.879 121.223 -0.099 0.000 2.693 249 L HA 0.172 4.511 4.340 -0.002 0.000 0.235 249 L C 0.104 176.891 176.870 -0.137 0.000 1.127 249 L CA -0.239 54.541 54.840 -0.100 0.000 0.914 249 L CB 0.163 42.154 42.059 -0.113 0.000 1.193 249 L HN -0.194 nan 8.230 nan 0.000 0.502 250 K N 0.972 121.258 120.400 -0.190 0.000 3.278 250 K HA -0.183 4.136 4.320 -0.002 0.000 0.270 250 K C -0.152 176.303 176.600 -0.241 0.000 0.955 250 K CA 0.841 57.044 56.287 -0.140 0.000 0.723 250 K CB -1.538 30.989 32.500 0.044 0.000 1.382 250 K HN 0.401 nan 8.250 nan 0.000 0.461 251 A N 0.977 123.416 122.820 -0.635 0.000 2.455 251 A HA 0.472 4.791 4.320 -0.002 0.000 0.300 251 A C -0.237 177.036 177.584 -0.518 0.000 1.040 251 A CA -0.793 51.022 52.037 -0.370 0.000 0.697 251 A CB 1.143 20.032 19.000 -0.186 0.000 1.265 251 A HN 0.251 nan 8.150 nan 0.000 0.407 252 Q N 0.599 120.360 119.800 -0.065 0.000 2.373 252 Q HA 0.466 4.804 4.340 -0.002 0.000 0.255 252 Q C -0.710 175.355 176.000 0.109 0.000 0.980 252 Q CA 0.324 56.202 55.803 0.126 0.000 0.882 252 Q CB 1.693 30.622 28.738 0.318 0.000 1.249 252 Q HN 0.682 nan 8.270 nan 0.000 0.438 253 I N 2.697 123.289 120.570 0.037 0.000 2.498 253 I HA 0.423 4.591 4.170 -0.002 0.000 0.290 253 I C -1.839 174.286 176.117 0.013 0.000 1.032 253 I CA -1.079 60.249 61.300 0.047 0.000 1.073 253 I CB 1.318 39.292 38.000 -0.043 0.000 1.251 253 I HN 0.486 nan 8.210 nan 0.000 0.426 254 L N 7.294 128.427 121.223 -0.149 0.000 2.381 254 L HA 0.542 4.881 4.340 -0.002 0.000 0.268 254 L C -0.966 175.751 176.870 -0.255 0.000 0.997 254 L CA -0.097 54.510 54.840 -0.388 0.000 0.818 254 L CB 1.893 43.249 42.059 -1.171 0.000 1.310 254 L HN 0.666 nan 8.230 nan 0.000 0.416 255 E N 4.550 124.582 120.200 -0.280 0.000 2.151 255 E HA 0.465 4.814 4.350 -0.002 0.000 0.275 255 E C -1.655 174.681 176.600 -0.439 0.000 0.936 255 E CA -0.557 55.532 56.400 -0.519 0.000 0.777 255 E CB 1.070 30.446 29.700 -0.539 0.000 1.108 255 E HN 0.695 nan 8.360 nan 0.000 0.401 256 L N 7.556 128.519 121.223 -0.433 0.000 2.295 256 L HA 0.439 4.778 4.340 -0.002 0.000 0.281 256 L C -2.180 174.545 176.870 -0.242 0.000 1.018 256 L CA -2.122 52.498 54.840 -0.367 0.000 0.841 256 L CB 1.463 43.221 42.059 -0.500 0.000 1.218 256 L HN 0.424 nan 8.230 nan 0.000 0.424 257 P HA 0.168 nan 4.420 nan 0.000 0.279 257 P C -1.137 176.155 177.300 -0.012 0.000 1.239 257 P CA -0.229 62.813 63.100 -0.097 0.000 0.789 257 P CB 0.792 32.458 31.700 -0.056 0.000 0.933 258 Y N 0.732 121.141 120.300 0.182 0.000 2.340 258 Y HA 0.411 4.960 4.550 -0.002 0.000 0.327 258 Y C 1.372 177.357 175.900 0.142 0.000 1.321 258 Y CA -0.554 57.631 58.100 0.141 0.000 1.433 258 Y CB 0.163 38.675 38.460 0.087 0.000 1.373 258 Y HN 0.396 nan 8.280 nan 0.000 0.538 259 A N 0.988 123.992 122.820 0.306 0.000 2.488 259 A HA 0.490 4.808 4.320 -0.002 0.000 0.249 259 A C 0.754 178.524 177.584 0.310 0.000 1.083 259 A CA 0.578 52.746 52.037 0.219 0.000 0.768 259 A CB -1.117 17.973 19.000 0.151 0.000 1.017 259 A HN 1.387 nan 8.150 nan 0.000 0.496 260 G N 1.625 110.561 108.800 0.227 0.000 2.685 260 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.387 260 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.387 260 G C -0.412 174.666 174.900 0.296 0.000 1.324 260 G CA -0.084 45.184 45.100 0.282 0.000 0.878 260 G HN 0.740 nan 8.290 nan 0.000 0.527 261 D N 0.343 120.918 120.400 0.292 0.000 2.881 261 D HA 0.372 5.010 4.640 -0.002 0.000 0.240 261 D C 0.363 176.687 176.300 0.041 0.000 1.249 261 D CA 0.377 54.448 54.000 0.118 0.000 0.839 261 D CB 0.632 41.442 40.800 0.016 0.000 1.042 261 D HN 0.386 nan 8.370 nan 0.000 0.475 262 V N 0.060 120.036 119.914 0.103 0.000 2.680 262 V HA 0.492 4.611 4.120 -0.002 0.000 0.309 262 V C 0.174 176.408 176.094 0.234 0.000 1.052 262 V CA -0.520 61.791 62.300 0.019 0.000 0.908 262 V CB 2.375 34.008 31.823 -0.315 0.000 1.001 262 V HN -0.011 nan 8.190 nan 0.000 0.431 263 S N 3.477 119.290 115.700 0.189 0.000 2.595 263 S HA 0.666 5.134 4.470 -0.002 0.000 0.281 263 S C -0.772 173.917 174.600 0.148 0.000 1.117 263 S CA -0.615 57.626 58.200 0.067 0.000 0.873 263 S CB 2.000 65.047 63.200 -0.255 0.000 1.108 263 S HN 0.769 nan 8.310 nan 0.000 0.477 264 M N 2.594 122.218 119.600 0.040 0.000 2.238 264 M HA 0.575 5.053 4.480 -0.002 0.000 0.350 264 M C -2.021 174.244 176.300 -0.058 0.000 1.138 264 M CA -0.407 55.012 55.300 0.199 0.000 1.040 264 M CB 0.342 33.181 32.600 0.397 0.000 1.639 264 M HN 0.577 nan 8.290 nan 0.000 0.451 265 F N 4.803 124.844 119.950 0.152 0.000 2.469 265 F HA 0.589 5.112 4.527 -0.006 0.000 0.332 265 F C -0.965 174.897 175.800 0.104 0.000 1.103 265 F CA -0.612 57.431 58.000 0.072 0.000 0.979 265 F CB 1.522 40.562 39.000 0.066 0.000 1.137 265 F HN 0.361 nan 8.300 nan 0.000 0.463 266 L N 4.120 125.461 121.223 0.196 0.000 2.365 266 L HA 0.590 4.928 4.340 -0.002 0.000 0.273 266 L C -1.239 175.777 176.870 0.244 0.000 1.000 266 L CA -0.506 54.460 54.840 0.209 0.000 0.819 266 L CB 1.659 43.734 42.059 0.027 0.000 1.284 266 L HN 0.331 nan 8.230 nan 0.000 0.418 267 L N 4.437 125.828 121.223 0.279 0.000 2.319 267 L HA 0.605 4.943 4.340 -0.002 0.000 0.281 267 L C -0.876 176.128 176.870 0.224 0.000 1.005 267 L CA -0.264 54.699 54.840 0.204 0.000 0.828 267 L CB 1.558 43.682 42.059 0.108 0.000 1.227 267 L HN 0.366 nan 8.230 nan 0.000 0.415 268 L N 6.454 127.770 121.223 0.156 0.000 2.342 268 L HA 0.736 5.075 4.340 -0.002 0.000 0.276 268 L C -2.464 174.420 176.870 0.023 0.000 0.997 268 L CA -1.644 53.203 54.840 0.012 0.000 0.838 268 L CB 1.676 43.543 42.059 -0.320 0.000 1.224 268 L HN 0.286 nan 8.230 nan 0.000 0.416 269 P HA 0.109 nan 4.420 nan 0.000 0.270 269 P C -0.734 176.687 177.300 0.202 0.000 1.223 269 P CA -0.137 63.036 63.100 0.121 0.000 0.785 269 P CB 0.470 32.256 31.700 0.143 0.000 0.923 275 V N -1.786 118.125 119.914 -0.004 0.000 3.633 275 V HA 0.290 4.409 4.120 -0.002 0.000 0.283 275 V C 0.763 176.856 176.094 -0.002 0.000 1.305 275 V CA 1.445 63.741 62.300 -0.007 0.000 1.153 275 V CB -0.399 31.419 31.823 -0.008 0.000 0.950 275 V HN 0.606 nan 8.190 nan 0.000 0.432 276 S N 1.813 117.516 115.700 0.004 0.000 4.213 276 S HA 0.144 4.612 4.470 -0.002 0.000 0.198 276 S C 1.784 176.395 174.600 0.019 0.000 0.970 276 S CA 0.844 59.049 58.200 0.009 0.000 1.707 276 S CB 0.695 63.900 63.200 0.009 0.000 0.685 276 S HN 0.729 nan 8.310 nan 0.000 0.736 277 T N -1.887 112.685 114.554 0.029 0.000 3.043 277 T HA 0.337 4.686 4.350 -0.002 0.000 0.263 277 T C 1.511 176.252 174.700 0.069 0.000 1.094 277 T CA 1.196 63.326 62.100 0.049 0.000 1.127 277 T CB -0.401 68.497 68.868 0.051 0.000 0.905 277 T HN 1.628 nan 8.240 nan 0.000 0.490 278 G N 1.141 109.976 108.800 0.058 0.000 2.176 278 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.253 278 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.253 278 G C 0.544 175.498 174.900 0.090 0.000 0.979 278 G CA 0.296 45.440 45.100 0.072 0.000 0.641 278 G HN 0.566 nan 8.290 nan 0.000 0.530 279 L N 0.404 121.680 121.223 0.089 0.000 2.667 279 L HA 0.326 4.664 4.340 -0.002 0.000 0.232 279 L C 2.141 179.064 176.870 0.090 0.000 1.138 279 L CA 0.657 55.559 54.840 0.104 0.000 0.921 279 L CB 0.226 42.364 42.059 0.131 0.000 1.180 279 L HN 0.427 nan 8.230 nan 0.000 0.487 280 E N 1.110 121.347 120.200 0.061 0.000 2.038 280 E HA -0.284 4.064 4.350 -0.002 0.000 0.195 280 E C 2.136 178.764 176.600 0.047 0.000 1.000 280 E CA 1.650 58.077 56.400 0.044 0.000 0.803 280 E CB 0.066 29.782 29.700 0.026 0.000 0.750 280 E HN 0.374 nan 8.360 nan 0.000 0.448 281 L N 0.832 122.081 121.223 0.044 0.000 1.994 281 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 281 L C 2.443 179.342 176.870 0.048 0.000 1.071 281 L CA 1.589 56.452 54.840 0.038 0.000 0.745 281 L CB -0.809 41.268 42.059 0.031 0.000 0.892 281 L HN 0.333 nan 8.230 nan 0.000 0.431 282 L N -0.056 121.203 121.223 0.059 0.000 1.990 282 L HA -0.253 4.085 4.340 -0.002 0.000 0.213 282 L C 2.390 179.328 176.870 0.112 0.000 1.072 282 L CA 2.081 56.963 54.840 0.070 0.000 0.755 282 L CB -0.887 41.221 42.059 0.081 0.000 0.889 282 L HN 0.456 nan 8.230 nan 0.000 0.432 283 E N -0.749 119.543 120.200 0.153 0.000 2.106 283 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 283 E C 2.152 178.834 176.600 0.137 0.000 0.984 283 E CA 1.392 57.927 56.400 0.226 0.000 0.806 283 E CB -0.169 29.672 29.700 0.235 0.000 0.750 283 E HN 0.765 nan 8.360 nan 0.000 0.458 284 S N 0.666 116.411 115.700 0.075 0.000 2.414 284 S HA -0.036 4.432 4.470 -0.002 0.000 0.227 284 S C 1.674 176.297 174.600 0.039 0.000 1.022 284 S CA 0.546 58.768 58.200 0.037 0.000 0.958 284 S CB 0.104 63.313 63.200 0.015 0.000 0.797 284 S HN 0.122 nan 8.310 nan 0.000 0.493 285 E N 0.639 120.867 120.200 0.047 0.000 2.452 285 E HA 0.316 4.665 4.350 -0.002 0.000 0.197 285 E C 0.586 177.214 176.600 0.047 0.000 1.022 285 E CA -0.292 56.132 56.400 0.040 0.000 0.890 285 E CB 0.135 29.853 29.700 0.030 0.000 0.918 285 E HN 0.578 nan 8.360 nan 0.000 0.496 286 I N 2.883 123.491 120.570 0.063 0.000 2.710 286 I HA -0.069 4.099 4.170 -0.002 0.000 0.286 286 I C 0.195 176.349 176.117 0.063 0.000 1.181 286 I CA 0.727 62.064 61.300 0.063 0.000 1.430 286 I CB 0.447 38.498 38.000 0.085 0.000 1.367 286 I HN -0.006 nan 8.210 nan 0.000 0.577 287 T N 3.060 117.651 114.554 0.060 0.000 2.812 287 T HA 0.191 4.540 4.350 -0.002 0.000 0.294 287 T C 0.415 175.172 174.700 0.094 0.000 1.159 287 T CA -0.581 61.568 62.100 0.083 0.000 1.008 287 T CB 0.837 69.757 68.868 0.086 0.000 1.289 287 T HN 0.605 nan 8.240 nan 0.000 0.514 288 Y N 1.027 121.337 120.300 0.017 0.000 2.128 288 Y HA -0.112 4.437 4.550 -0.001 0.000 0.284 288 Y C 1.904 177.819 175.900 0.025 0.000 1.154 288 Y CA 2.242 60.352 58.100 0.016 0.000 1.149 288 Y CB -0.490 37.978 38.460 0.012 0.000 0.976 288 Y HN 0.702 nan 8.280 nan 0.000 0.505 289 D N 0.143 120.582 120.400 0.064 0.000 2.117 289 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 289 D C 2.021 178.278 176.300 -0.072 0.000 0.987 289 D CA 1.630 55.614 54.000 -0.027 0.000 0.829 289 D CB -0.178 40.670 40.800 0.081 0.000 0.961 289 D HN 0.424 nan 8.370 nan 0.000 0.460 290 K N -0.142 120.258 120.400 0.001 0.000 2.097 290 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 290 K C 2.025 178.679 176.600 0.090 0.000 1.050 290 K CA 0.418 56.743 56.287 0.063 0.000 0.938 290 K CB -0.050 32.487 32.500 0.063 0.000 0.718 290 K HN 0.055 nan 8.250 nan 0.000 0.442 291 L N 1.459 122.672 121.223 -0.016 0.000 2.068 291 L HA -0.058 4.280 4.340 -0.002 0.000 0.204 291 L C 1.846 178.645 176.870 -0.119 0.000 1.076 291 L CA 1.675 56.495 54.840 -0.032 0.000 0.753 291 L CB -0.608 41.419 42.059 -0.054 0.000 0.910 291 L HN 0.057 nan 8.230 nan 0.000 0.439 292 N N 0.041 118.540 118.700 -0.335 0.000 2.223 292 N HA -0.283 4.455 4.740 -0.002 0.000 0.185 292 N C 1.918 177.279 175.510 -0.248 0.000 1.016 292 N CA 1.567 54.374 53.050 -0.406 0.000 0.863 292 N CB -0.221 37.761 38.487 -0.842 0.000 0.983 292 N HN 0.440 nan 8.380 nan 0.000 0.429 293 K N -0.990 119.286 120.400 -0.206 0.000 2.103 293 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 293 K C 1.202 177.597 176.600 -0.341 0.000 1.048 293 K CA 1.493 57.627 56.287 -0.257 0.000 0.930 293 K CB -0.289 32.063 32.500 -0.248 0.000 0.716 293 K HN 0.327 nan 8.250 nan 0.000 0.444 294 W N 0.448 121.671 121.300 -0.129 0.000 2.812 294 W HA 0.047 4.707 4.660 0.001 0.000 0.263 294 W C 2.086 178.521 176.519 -0.140 0.000 1.284 294 W CA 0.942 58.230 57.345 -0.095 0.000 1.430 294 W CB 0.240 29.655 29.460 -0.074 0.000 1.088 294 W HN 0.213 nan 8.180 nan 0.000 0.623 295 T N -3.421 111.065 114.554 -0.114 0.000 3.065 295 T HA 0.079 4.428 4.350 -0.002 0.000 0.252 295 T C 1.120 175.756 174.700 -0.107 0.000 1.099 295 T CA 0.230 62.104 62.100 -0.377 0.000 1.063 295 T CB -0.304 68.121 68.868 -0.739 0.000 0.948 295 T HN -0.097 nan 8.240 nan 0.000 0.506 296 S N 1.192 116.841 115.700 -0.085 0.000 2.558 296 S HA 0.059 4.527 4.470 -0.002 0.000 0.293 296 S C 1.470 176.076 174.600 0.010 0.000 1.292 296 S CA -0.321 57.852 58.200 -0.046 0.000 1.063 296 S CB 0.444 63.590 63.200 -0.090 0.000 0.831 296 S HN 0.500 nan 8.310 nan 0.000 0.499 297 K N 2.600 123.016 120.400 0.026 0.000 2.090 297 K HA -0.201 4.118 4.320 -0.002 0.000 0.218 297 K C 0.395 177.016 176.600 0.035 0.000 1.055 297 K CA 2.267 58.580 56.287 0.044 0.000 0.941 297 K CB -0.167 32.348 32.500 0.024 0.000 0.722 297 K HN 0.662 nan 8.250 nan 0.000 0.458 298 D N -1.035 119.367 120.400 0.003 0.000 2.571 298 D HA 0.038 4.677 4.640 -0.002 0.000 0.239 298 D C 0.972 177.253 176.300 -0.031 0.000 1.267 298 D CA 0.073 54.070 54.000 -0.004 0.000 0.823 298 D CB 0.754 41.548 40.800 -0.011 0.000 1.056 298 D HN 0.166 nan 8.370 nan 0.000 0.494 299 K N 0.181 120.545 120.400 -0.061 0.000 2.007 299 K HA 0.012 4.330 4.320 -0.002 0.000 0.206 299 K C 1.039 177.592 176.600 -0.078 0.000 1.047 299 K CA 0.627 56.827 56.287 -0.145 0.000 0.937 299 K CB 0.389 32.701 32.500 -0.313 0.000 0.718 299 K HN -0.022 nan 8.250 nan 0.000 0.438 300 M N 1.030 120.649 119.600 0.032 0.000 2.232 300 M HA 0.135 4.613 4.480 -0.002 0.000 0.321 300 M C -0.426 175.931 176.300 0.094 0.000 1.101 300 M CA -0.279 55.108 55.300 0.145 0.000 1.181 300 M CB 1.239 33.982 32.600 0.238 0.000 1.432 300 M HN 0.300 nan 8.290 nan 0.000 0.457 301 A N 2.244 125.134 122.820 0.117 0.000 2.288 301 A HA 0.352 4.670 4.320 -0.002 0.000 0.320 301 A C -0.499 177.120 177.584 0.058 0.000 1.217 301 A CA -0.666 51.415 52.037 0.072 0.000 0.840 301 A CB 0.588 19.632 19.000 0.073 0.000 1.179 301 A HN 0.824 nan 8.150 nan 0.000 0.504 302 E N 1.609 121.826 120.200 0.029 0.000 2.360 302 E HA 0.316 4.664 4.350 -0.002 0.000 0.269 302 E C -1.069 175.534 176.600 0.005 0.000 1.022 302 E CA -0.086 56.318 56.400 0.007 0.000 0.887 302 E CB 0.626 30.322 29.700 -0.008 0.000 0.990 302 E HN 0.641 nan 8.360 nan 0.000 0.426 303 D N 2.357 122.752 120.400 -0.007 0.000 2.639 303 D HA 0.129 4.768 4.640 -0.002 0.000 0.271 303 D C -1.577 174.708 176.300 -0.025 0.000 1.254 303 D CA -0.610 53.387 54.000 -0.005 0.000 0.810 303 D CB 1.602 42.411 40.800 0.015 0.000 1.351 303 D HN 0.387 nan 8.370 nan 0.000 0.427 304 E N 0.585 120.772 120.200 -0.022 0.000 2.217 304 E HA 0.454 4.803 4.350 -0.002 0.000 0.279 304 E C -1.009 175.578 176.600 -0.021 0.000 1.068 304 E CA -0.108 56.271 56.400 -0.035 0.000 0.882 304 E CB 0.637 30.321 29.700 -0.026 0.000 1.039 304 E HN 0.158 nan 8.360 nan 0.000 0.418 305 V N 4.674 124.556 119.914 -0.052 0.000 2.604 305 V HA 0.310 4.429 4.120 -0.002 0.000 0.305 305 V C -0.327 175.729 176.094 -0.064 0.000 1.043 305 V CA -0.882 61.400 62.300 -0.030 0.000 0.888 305 V CB 1.941 33.732 31.823 -0.054 0.000 0.995 305 V HN 0.660 nan 8.190 nan 0.000 0.429 306 E N 2.760 122.976 120.200 0.028 0.000 2.109 306 E HA 0.545 4.894 4.350 -0.002 0.000 0.278 306 E C -1.252 175.383 176.600 0.058 0.000 0.954 306 E CA -0.411 55.997 56.400 0.013 0.000 0.779 306 E CB 2.103 31.971 29.700 0.281 0.000 1.093 306 E HN 0.457 nan 8.360 nan 0.000 0.401 307 V N 4.112 123.928 119.914 -0.163 0.000 2.459 307 V HA 0.318 4.436 4.120 -0.002 0.000 0.295 307 V C -1.085 174.986 176.094 -0.039 0.000 1.029 307 V CA -0.834 61.473 62.300 0.012 0.000 0.874 307 V CB 0.638 32.412 31.823 -0.082 0.000 0.985 307 V HN 0.570 nan 8.190 nan 0.000 0.438 308 Y N 5.332 125.755 120.300 0.205 0.000 2.326 308 Y HA 0.740 5.289 4.550 -0.002 0.000 0.329 308 Y C 0.078 176.020 175.900 0.069 0.000 0.973 308 Y CA -0.806 57.399 58.100 0.175 0.000 1.162 308 Y CB 1.676 40.234 38.460 0.164 0.000 1.147 308 Y HN 0.655 nan 8.280 nan 0.000 0.456 309 I N 1.614 122.221 120.570 0.060 0.000 2.785 309 I HA 0.795 4.964 4.170 -0.002 0.000 0.302 309 I C -2.947 173.118 176.117 -0.086 0.000 1.069 309 I CA -2.993 58.266 61.300 -0.067 0.000 1.045 309 I CB 2.762 40.617 38.000 -0.242 0.000 1.236 309 I HN 0.169 nan 8.210 nan 0.000 0.429 310 P HA 0.060 nan 4.420 nan 0.000 0.275 310 P C -1.336 175.927 177.300 -0.062 0.000 1.228 310 P CA -0.101 62.974 63.100 -0.041 0.000 0.786 310 P CB 0.775 32.405 31.700 -0.116 0.000 0.927 311 Q N 2.677 122.421 119.800 -0.094 0.000 2.288 311 Q HA 0.435 4.773 4.340 -0.002 0.000 0.258 311 Q C -1.244 174.733 176.000 -0.039 0.000 0.957 311 Q CA -0.312 55.415 55.803 -0.127 0.000 0.919 311 Q CB -0.056 28.620 28.738 -0.104 0.000 1.185 311 Q HN 0.448 nan 8.270 nan 0.000 0.408 312 F N 0.620 120.413 119.950 -0.262 0.000 2.668 312 F HA 0.662 5.187 4.527 -0.003 0.000 0.309 312 F C -1.839 173.868 175.800 -0.154 0.000 1.117 312 F CA -1.186 56.675 58.000 -0.232 0.000 0.951 312 F CB 1.482 40.196 39.000 -0.478 0.000 1.323 312 F HN 0.300 nan 8.300 nan 0.000 0.451 313 K N 2.785 123.254 120.400 0.114 0.000 2.443 313 K HA 0.729 5.048 4.320 -0.002 0.000 0.252 313 K C -1.691 175.007 176.600 0.163 0.000 0.933 313 K CA -0.685 55.614 56.287 0.020 0.000 0.792 313 K CB 2.771 35.265 32.500 -0.010 0.000 1.185 313 K HN 0.678 nan 8.250 nan 0.000 0.425 314 L N 1.556 122.842 121.223 0.106 0.000 2.354 314 L HA 0.550 4.889 4.340 -0.002 0.000 0.264 314 L C -0.680 176.254 176.870 0.107 0.000 1.008 314 L CA -0.774 54.157 54.840 0.151 0.000 0.819 314 L CB 2.210 44.403 42.059 0.223 0.000 1.339 314 L HN 0.675 nan 8.230 nan 0.000 0.420 315 E N 2.082 122.383 120.200 0.169 0.000 2.317 315 E HA 0.325 4.673 4.350 -0.002 0.000 0.270 315 E C -1.685 175.062 176.600 0.246 0.000 0.899 315 E CA -0.479 56.041 56.400 0.200 0.000 0.814 315 E CB 1.662 31.465 29.700 0.170 0.000 1.296 315 E HN 0.454 nan 8.360 nan 0.000 0.404 316 E N 2.551 122.919 120.200 0.281 0.000 2.293 316 E HA 0.371 4.719 4.350 -0.002 0.000 0.270 316 E C -1.361 175.278 176.600 0.065 0.000 0.879 316 E CA -0.835 55.666 56.400 0.168 0.000 0.756 316 E CB 1.574 31.379 29.700 0.175 0.000 1.208 316 E HN 0.500 nan 8.360 nan 0.000 0.428 317 H N 1.146 119.998 119.070 -0.364 0.000 2.489 317 H HA 0.515 5.070 4.556 -0.002 0.000 0.343 317 H C -0.881 174.161 175.328 -0.477 0.000 1.086 317 H CA -0.370 55.529 56.048 -0.249 0.000 1.198 317 H CB 0.729 30.448 29.762 -0.072 0.000 1.490 317 H HN 0.351 nan 8.280 nan 0.000 0.504 318 Y N -0.114 120.365 120.300 0.299 0.000 2.545 318 Y HA 0.414 4.963 4.550 -0.002 0.000 0.348 318 Y C -0.083 175.935 175.900 0.198 0.000 1.002 318 Y CA -0.976 57.258 58.100 0.224 0.000 1.039 318 Y CB 1.964 40.547 38.460 0.205 0.000 1.271 318 Y HN 0.505 nan 8.280 nan 0.000 0.467 319 E N 2.429 122.782 120.200 0.255 0.000 2.182 319 E HA 0.345 4.693 4.350 -0.002 0.000 0.258 319 E C -0.435 176.151 176.600 -0.023 0.000 0.879 319 E CA -0.168 56.245 56.400 0.022 0.000 0.754 319 E CB 1.302 30.995 29.700 -0.011 0.000 1.162 319 E HN 0.637 nan 8.360 nan 0.000 0.419 320 L N 2.402 123.579 121.223 -0.077 0.000 2.607 320 L HA 0.170 4.509 4.340 -0.002 0.000 0.228 320 L C 2.329 179.071 176.870 -0.214 0.000 1.123 320 L CA 0.071 54.862 54.840 -0.082 0.000 0.890 320 L CB -0.170 41.877 42.059 -0.018 0.000 1.103 320 L HN 0.462 nan 8.230 nan 0.000 0.468 321 R N 1.119 121.398 120.500 -0.368 0.000 2.094 321 R HA -0.223 4.115 4.340 -0.002 0.000 0.239 321 R C 2.487 178.410 176.300 -0.629 0.000 1.137 321 R CA 2.304 57.899 56.100 -0.842 0.000 0.943 321 R CB -0.171 29.663 30.300 -0.777 0.000 0.850 321 R HN 0.443 nan 8.270 nan 0.000 0.433 322 S N 0.671 116.170 115.700 -0.335 0.000 2.368 322 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 322 S C 2.082 176.580 174.600 -0.170 0.000 1.030 322 S CA 1.216 59.289 58.200 -0.213 0.000 0.999 322 S CB -0.399 62.728 63.200 -0.121 0.000 0.844 322 S HN 0.260 nan 8.310 nan 0.000 0.459 323 I N 2.253 122.732 120.570 -0.151 0.000 2.179 323 I HA -0.072 4.096 4.170 -0.002 0.000 0.242 323 I C 2.519 178.547 176.117 -0.149 0.000 1.088 323 I CA 1.090 62.321 61.300 -0.115 0.000 1.357 323 I CB -1.522 36.413 38.000 -0.108 0.000 1.051 323 I HN 0.304 nan 8.210 nan 0.000 0.409 324 L N -0.014 121.118 121.223 -0.151 0.000 2.093 324 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 324 L C 2.815 179.656 176.870 -0.049 0.000 1.085 324 L CA 1.092 55.898 54.840 -0.057 0.000 0.755 324 L CB -0.531 41.602 42.059 0.122 0.000 0.904 324 L HN 0.159 nan 8.230 nan 0.000 0.435 325 R N -0.009 120.410 120.500 -0.136 0.000 2.096 325 R HA -0.192 4.147 4.340 -0.002 0.000 0.240 325 R C 2.617 178.885 176.300 -0.052 0.000 1.139 325 R CA 1.915 57.975 56.100 -0.065 0.000 0.952 325 R CB -0.570 29.650 30.300 -0.134 0.000 0.854 325 R HN 0.484 nan 8.270 nan 0.000 0.436 326 S N 0.351 116.008 115.700 -0.071 0.000 2.419 326 S HA -0.145 4.323 4.470 -0.002 0.000 0.233 326 S C 1.908 176.460 174.600 -0.079 0.000 1.016 326 S CA 1.165 59.353 58.200 -0.020 0.000 0.974 326 S CB -0.158 63.082 63.200 0.066 0.000 0.786 326 S HN 0.249 nan 8.310 nan 0.000 0.492 327 M N 0.593 120.043 119.600 -0.250 0.000 2.558 327 M HA 0.235 4.713 4.480 -0.002 0.000 0.255 327 M C 1.689 177.903 176.300 -0.143 0.000 1.113 327 M CA 0.849 55.922 55.300 -0.379 0.000 1.097 327 M CB 0.116 32.440 32.600 -0.460 0.000 1.426 327 M HN 0.666 nan 8.290 nan 0.000 0.488 328 G N 0.590 109.350 108.800 -0.068 0.000 2.227 328 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.168 328 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.168 328 G C 0.164 175.066 174.900 0.004 0.000 1.006 328 G CA -0.420 44.664 45.100 -0.026 0.000 0.684 328 G HN 0.403 nan 8.290 nan 0.000 0.489 329 M N 1.919 121.543 119.600 0.039 0.000 3.117 329 M HA 0.463 4.941 4.480 -0.002 0.000 0.292 329 M C 1.025 177.450 176.300 0.209 0.000 1.357 329 M CA -0.101 55.262 55.300 0.104 0.000 1.463 329 M CB -0.088 32.596 32.600 0.141 0.000 1.105 329 M HN 0.303 nan 8.290 nan 0.000 0.553 330 E N 0.460 120.737 120.200 0.128 0.000 2.099 330 E HA -0.083 4.265 4.350 -0.002 0.000 0.191 330 E C 0.726 177.414 176.600 0.147 0.000 0.962 330 E CA 0.659 57.145 56.400 0.143 0.000 0.826 330 E CB 0.294 30.033 29.700 0.065 0.000 0.788 330 E HN 0.661 nan 8.360 nan 0.000 0.461 331 D N 1.263 121.703 120.400 0.068 0.000 2.178 331 D HA -0.079 4.559 4.640 -0.002 0.000 0.202 331 D C 1.875 178.196 176.300 0.034 0.000 0.974 331 D CA 1.082 55.100 54.000 0.029 0.000 0.841 331 D CB -0.241 40.543 40.800 -0.028 0.000 0.953 331 D HN 0.138 nan 8.370 nan 0.000 0.478 332 A N 0.061 122.883 122.820 0.002 0.000 1.940 332 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 332 A C 1.608 179.195 177.584 0.005 0.000 1.176 332 A CA 1.079 53.106 52.037 -0.017 0.000 0.631 332 A CB -0.794 18.113 19.000 -0.155 0.000 0.814 332 A HN 0.215 nan 8.150 nan 0.000 0.446 333 F N -0.438 119.619 119.950 0.179 0.000 2.727 333 F HA 0.201 4.726 4.527 -0.003 0.000 0.302 333 F C 0.838 176.730 175.800 0.153 0.000 1.097 333 F CA -0.310 57.802 58.000 0.186 0.000 1.330 333 F CB 0.056 39.114 39.000 0.097 0.000 1.084 333 F HN 0.116 nan 8.300 nan 0.000 0.578 334 N N 1.577 120.406 118.700 0.215 0.000 2.437 334 N HA 0.027 4.766 4.740 -0.002 0.000 0.243 334 N C 1.189 176.648 175.510 -0.086 0.000 1.041 334 N CA 0.148 53.233 53.050 0.058 0.000 0.940 334 N CB 0.790 39.299 38.487 0.038 0.000 1.133 334 N HN 0.156 nan 8.380 nan 0.000 0.506 335 K N 2.627 122.810 120.400 -0.362 0.000 2.089 335 K HA -0.161 4.157 4.320 -0.002 0.000 0.210 335 K C 1.544 177.933 176.600 -0.351 0.000 1.048 335 K CA 1.942 57.735 56.287 -0.824 0.000 0.926 335 K CB -0.192 31.705 32.500 -1.004 0.000 0.714 335 K HN 0.651 nan 8.250 nan 0.000 0.448 336 G N 0.119 108.798 108.800 -0.201 0.000 2.394 336 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 336 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 336 G C 1.407 176.270 174.900 -0.062 0.000 1.165 336 G CA 0.462 45.496 45.100 -0.110 0.000 0.784 336 G HN 0.276 nan 8.290 nan 0.000 0.535 337 R N 0.094 120.566 120.500 -0.047 0.000 2.282 337 R HA 0.401 4.739 4.340 -0.002 0.000 0.195 337 R C 1.237 177.520 176.300 -0.028 0.000 0.909 337 R CA 0.199 56.280 56.100 -0.031 0.000 1.039 337 R CB 0.279 30.563 30.300 -0.026 0.000 1.015 337 R HN 0.291 nan 8.270 nan 0.000 0.513 338 A N 2.098 124.923 122.820 0.008 0.000 2.531 338 A HA -0.002 4.317 4.320 -0.002 0.000 0.236 338 A C -0.131 177.417 177.584 -0.060 0.000 1.062 338 A CA 0.206 52.244 52.037 0.002 0.000 0.760 338 A CB 0.073 19.218 19.000 0.241 0.000 0.995 338 A HN 0.177 nan 8.150 nan 0.000 0.501 339 N N 1.598 120.134 118.700 -0.273 0.000 2.573 339 N HA 0.415 5.154 4.740 -0.002 0.000 0.262 339 N C -1.628 173.559 175.510 -0.538 0.000 1.029 339 N CA -0.360 52.533 53.050 -0.260 0.000 0.882 339 N CB 0.432 38.800 38.487 -0.199 0.000 1.204 339 N HN 0.391 nan 8.380 nan 0.000 0.519 340 F N 1.218 121.141 119.950 -0.045 0.000 2.928 340 F HA 0.240 4.766 4.527 -0.003 0.000 0.337 340 F C 1.618 177.368 175.800 -0.083 0.000 1.259 340 F CA -0.325 57.622 58.000 -0.088 0.000 1.267 340 F CB 0.338 39.267 39.000 -0.118 0.000 0.986 340 F HN 0.348 nan 8.300 nan 0.000 0.507 341 S N -0.564 115.148 115.700 0.020 0.000 2.507 341 S HA -0.107 4.361 4.470 -0.002 0.000 0.235 341 S C 2.424 177.033 174.600 0.015 0.000 0.988 341 S CA 0.916 59.128 58.200 0.020 0.000 0.944 341 S CB -0.298 62.902 63.200 -0.000 0.000 0.762 341 S HN 0.597 nan 8.310 nan 0.000 0.526 342 G N 1.634 110.435 108.800 0.001 0.000 2.422 342 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.218 342 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.218 342 G C 1.322 176.201 174.900 -0.035 0.000 1.140 342 G CA 0.471 45.581 45.100 0.015 0.000 0.775 342 G HN 0.456 nan 8.290 nan 0.000 0.545 343 M N -0.281 119.215 119.600 -0.173 0.000 2.287 343 M HA 0.149 4.627 4.480 -0.002 0.000 0.266 343 M C 0.944 177.257 176.300 0.022 0.000 1.079 343 M CA 0.597 55.675 55.300 -0.370 0.000 1.146 343 M CB 0.486 32.785 32.600 -0.502 0.000 1.374 343 M HN 0.199 nan 8.290 nan 0.000 0.435 344 S N -0.169 115.571 115.700 0.068 0.000 2.677 344 S HA 0.222 4.691 4.470 -0.002 0.000 0.283 344 S C 0.148 174.780 174.600 0.054 0.000 1.159 344 S CA -0.691 57.570 58.200 0.101 0.000 1.001 344 S CB 1.104 64.375 63.200 0.119 0.000 1.032 344 S HN 0.298 nan 8.310 nan 0.000 0.487 345 E N 2.942 123.166 120.200 0.039 0.000 2.209 345 E HA -0.139 4.210 4.350 -0.002 0.000 0.196 345 E C 1.536 178.146 176.600 0.017 0.000 0.993 345 E CA 0.936 57.351 56.400 0.025 0.000 0.819 345 E CB -0.001 29.711 29.700 0.019 0.000 0.745 345 E HN 0.595 nan 8.360 nan 0.000 0.477 346 R N 0.784 121.292 120.500 0.014 0.000 2.280 346 R HA -0.031 4.308 4.340 -0.002 0.000 0.207 346 R C 0.489 176.803 176.300 0.024 0.000 1.043 346 R CA 0.307 56.414 56.100 0.011 0.000 1.006 346 R CB -0.237 30.064 30.300 0.001 0.000 0.885 346 R HN 0.064 nan 8.270 nan 0.000 0.467 347 N N 1.821 120.543 118.700 0.038 0.000 2.714 347 N HA -0.148 4.590 4.740 -0.002 0.000 0.253 347 N C -1.281 174.270 175.510 0.068 0.000 1.024 347 N CA 1.128 54.208 53.050 0.051 0.000 0.726 347 N CB -0.938 37.564 38.487 0.026 0.000 0.908 347 N HN 0.432 nan 8.380 nan 0.000 0.542 348 D N -0.753 119.696 120.400 0.082 0.000 2.696 348 D HA 0.255 4.893 4.640 -0.002 0.000 0.269 348 D C 0.274 176.656 176.300 0.138 0.000 1.319 348 D CA -0.085 53.971 54.000 0.093 0.000 0.826 348 D CB -0.369 40.465 40.800 0.056 0.000 1.086 348 D HN 0.387 nan 8.370 nan 0.000 0.481 349 L N 0.267 121.598 121.223 0.180 0.000 2.350 349 L HA 0.721 5.060 4.340 -0.002 0.000 0.260 349 L C -0.938 176.138 176.870 0.343 0.000 1.015 349 L CA -1.405 53.535 54.840 0.168 0.000 0.821 349 L CB 1.833 43.912 42.059 0.034 0.000 1.370 349 L HN 0.004 nan 8.230 nan 0.000 0.416 350 F N 0.232 120.194 119.950 0.020 0.000 2.662 350 F HA 0.685 5.210 4.527 -0.002 0.000 0.312 350 F C -1.422 174.291 175.800 -0.145 0.000 1.113 350 F CA -1.404 56.633 58.000 0.061 0.000 0.951 350 F CB 1.130 40.179 39.000 0.082 0.000 1.344 350 F HN 0.181 nan 8.300 nan 0.000 0.462 351 L N 2.558 123.691 121.223 -0.149 0.000 2.278 351 L HA 0.440 4.779 4.340 -0.002 0.000 0.287 351 L C 1.015 177.819 176.870 -0.111 0.000 1.072 351 L CA 0.528 55.136 54.840 -0.387 0.000 0.819 351 L CB 0.899 42.595 42.059 -0.604 0.000 1.176 351 L HN 0.893 nan 8.230 nan 0.000 0.435 352 S N 2.743 118.304 115.700 -0.231 0.000 2.388 352 S HA 0.183 4.651 4.470 -0.002 0.000 0.223 352 S C 0.544 175.240 174.600 0.161 0.000 1.034 352 S CA 0.364 58.564 58.200 0.000 0.000 0.963 352 S CB 0.024 63.126 63.200 -0.165 0.000 0.827 352 S HN 0.663 nan 8.310 nan 0.000 0.481 353 E N -0.844 119.404 120.200 0.080 0.000 2.396 353 E HA 0.569 4.917 4.350 -0.002 0.000 0.280 353 E C -2.273 174.256 176.600 -0.117 0.000 1.065 353 E CA -0.675 55.684 56.400 -0.068 0.000 0.831 353 E CB 1.829 31.285 29.700 -0.407 0.000 1.272 353 E HN 0.034 nan 8.360 nan 0.000 0.443 354 V N 3.433 123.225 119.914 -0.203 0.000 2.409 354 V HA 0.522 4.641 4.120 -0.002 0.000 0.290 354 V C -0.822 175.146 176.094 -0.210 0.000 1.017 354 V CA -0.575 61.670 62.300 -0.092 0.000 0.841 354 V CB 0.538 32.409 31.823 0.081 0.000 1.003 354 V HN 0.527 nan 8.190 nan 0.000 0.426 355 F N 3.236 123.272 119.950 0.144 0.000 2.404 355 F HA 0.636 5.161 4.527 -0.003 0.000 0.339 355 F C 0.216 176.160 175.800 0.240 0.000 1.105 355 F CA -0.302 57.799 58.000 0.168 0.000 1.087 355 F CB 1.197 40.266 39.000 0.116 0.000 1.143 355 F HN 0.545 nan 8.300 nan 0.000 0.491 356 H N 2.133 121.398 119.070 0.325 0.000 2.759 356 H HA 0.409 4.964 4.556 -0.003 0.000 0.354 356 H C -1.361 174.126 175.328 0.263 0.000 1.074 356 H CA -0.607 55.610 56.048 0.281 0.000 1.226 356 H CB 1.596 31.522 29.762 0.274 0.000 1.648 356 H HN 0.666 nan 8.280 nan 0.000 0.529 357 Q N 3.854 123.482 119.800 -0.287 0.000 2.347 357 Q HA 0.769 5.108 4.340 -0.002 0.000 0.271 357 Q C -1.940 173.904 176.000 -0.259 0.000 1.064 357 Q CA -1.045 54.597 55.803 -0.267 0.000 0.800 357 Q CB 1.907 30.440 28.738 -0.341 0.000 1.304 357 Q HN 0.782 nan 8.270 nan 0.000 0.438 358 A N 3.238 126.061 122.820 0.005 0.000 2.515 358 A HA 0.824 5.142 4.320 -0.002 0.000 0.298 358 A C -1.283 176.577 177.584 0.459 0.000 1.059 358 A CA -0.751 51.460 52.037 0.291 0.000 0.698 358 A CB 1.515 20.767 19.000 0.420 0.000 1.289 358 A HN 0.787 nan 8.150 nan 0.000 0.404 359 M N 0.730 120.606 119.600 0.460 0.000 2.575 359 M HA 0.895 5.373 4.480 -0.002 0.000 0.284 359 M C -1.337 174.943 176.300 -0.034 0.000 1.253 359 M CA -0.982 54.444 55.300 0.210 0.000 0.861 359 M CB 1.671 34.338 32.600 0.112 0.000 1.733 359 M HN 1.204 nan 8.290 nan 0.000 0.462 360 V N 0.789 120.502 119.914 -0.335 0.000 2.969 360 V HA 0.697 4.816 4.120 -0.002 0.000 0.304 360 V C -2.258 173.634 176.094 -0.338 0.000 1.192 360 V CA -0.180 61.843 62.300 -0.462 0.000 0.962 360 V CB 2.330 33.611 31.823 -0.903 0.000 1.045 360 V HN 1.029 nan 8.190 nan 0.000 0.428 361 D N 4.497 124.702 120.400 -0.325 0.000 2.473 361 D HA 0.467 5.106 4.640 -0.002 0.000 0.253 361 D C -1.270 174.803 176.300 -0.378 0.000 1.233 361 D CA -0.070 53.743 54.000 -0.311 0.000 0.908 361 D CB 1.929 42.614 40.800 -0.192 0.000 1.170 361 D HN 0.344 nan 8.370 nan 0.000 0.558 362 V N 4.917 124.491 119.914 -0.566 0.000 2.394 362 V HA 0.561 4.679 4.120 -0.002 0.000 0.282 362 V C 0.257 176.168 176.094 -0.304 0.000 1.031 362 V CA -0.553 61.450 62.300 -0.496 0.000 0.881 362 V CB 1.210 32.460 31.823 -0.956 0.000 0.982 362 V HN 0.738 nan 8.190 nan 0.000 0.451 363 N N 2.537 121.189 118.700 -0.078 0.000 3.316 363 N HA 0.358 5.096 4.740 -0.002 0.000 0.300 363 N C 0.534 176.155 175.510 0.186 0.000 1.567 363 N CA -0.627 52.414 53.050 -0.015 0.000 0.821 363 N CB 0.730 39.197 38.487 -0.034 0.000 1.748 363 N HN 0.384 nan 8.380 nan 0.000 0.603 364 E N -0.607 119.693 120.200 0.167 0.000 2.385 364 E HA -0.032 4.316 4.350 -0.002 0.000 0.194 364 E C -0.449 176.415 176.600 0.440 0.000 1.013 364 E CA 0.301 56.883 56.400 0.303 0.000 0.866 364 E CB -0.268 29.542 29.700 0.183 0.000 0.832 364 E HN 0.752 nan 8.360 nan 0.000 0.500 365 E N 0.818 121.192 120.200 0.289 0.000 2.558 365 E HA 0.209 4.558 4.350 -0.002 0.000 0.255 365 E C -0.267 176.487 176.600 0.256 0.000 0.968 365 E CA 0.420 56.934 56.400 0.190 0.000 0.939 365 E CB 0.329 30.064 29.700 0.058 0.000 0.921 365 E HN 0.338 nan 8.360 nan 0.000 0.477 366 G N 2.710 111.625 108.800 0.192 0.000 2.866 366 G HA2 0.311 4.270 3.960 -0.002 0.000 0.289 366 G HA3 0.311 4.270 3.960 -0.002 0.000 0.289 366 G C -0.513 174.443 174.900 0.093 0.000 1.396 366 G CA -0.568 44.643 45.100 0.184 0.000 0.848 366 G HN 0.497 nan 8.290 nan 0.000 0.515 379 G N 2.197 111.004 108.800 0.010 0.000 2.176 379 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.253 379 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.253 379 G C 0.115 175.011 174.900 -0.006 0.000 0.979 379 G CA -0.279 44.823 45.100 0.003 0.000 0.641 379 G HN 0.663 nan 8.290 nan 0.000 0.530 380 R N 0.832 121.329 120.500 -0.006 0.000 2.442 380 R HA 0.448 4.786 4.340 -0.002 0.000 0.291 380 R C 1.514 177.781 176.300 -0.055 0.000 1.069 380 R CA 0.893 56.977 56.100 -0.028 0.000 1.022 380 R CB 0.717 31.006 30.300 -0.019 0.000 0.976 380 R HN 0.573 nan 8.270 nan 0.000 0.443 381 T N -1.874 112.615 114.554 -0.109 0.000 2.958 381 T HA 0.160 4.509 4.350 -0.002 0.000 0.256 381 T C 1.017 175.485 174.700 -0.387 0.000 0.983 381 T CA 0.067 62.066 62.100 -0.168 0.000 0.924 381 T CB 0.559 69.379 68.868 -0.079 0.000 1.136 381 T HN 0.501 nan 8.240 nan 0.000 0.506 382 G N 0.448 109.053 108.800 -0.326 0.000 2.539 382 G HA2 0.457 4.416 3.960 -0.002 0.000 0.258 382 G HA3 0.457 4.416 3.960 -0.002 0.000 0.258 382 G C -0.467 174.116 174.900 -0.528 0.000 1.202 382 G CA -0.437 44.472 45.100 -0.318 0.000 0.851 382 G HN 0.534 nan 8.290 nan 0.000 0.556 383 H N 1.006 120.102 119.070 0.044 0.000 2.901 383 H HA 0.218 4.773 4.556 -0.003 0.000 0.227 383 H C 1.382 176.737 175.328 0.045 0.000 1.390 383 H CA 0.042 56.125 56.048 0.058 0.000 1.120 383 H CB 0.625 30.425 29.762 0.064 0.000 2.131 383 H HN 0.647 nan 8.280 nan 0.000 0.549 384 G N -0.129 108.730 108.800 0.099 0.000 2.603 384 G HA2 0.080 4.039 3.960 -0.002 0.000 0.214 384 G HA3 0.080 4.039 3.960 -0.002 0.000 0.214 384 G C 0.959 175.899 174.900 0.066 0.000 1.140 384 G CA 0.545 45.685 45.100 0.068 0.000 0.800 384 G HN 0.404 nan 8.290 nan 0.000 0.533 385 G N -0.029 108.817 108.800 0.077 0.000 2.583 385 G HA2 0.558 4.516 3.960 -0.002 0.000 0.280 385 G HA3 0.558 4.516 3.960 -0.002 0.000 0.280 385 G C -2.637 172.314 174.900 0.085 0.000 1.376 385 G CA -1.173 43.966 45.100 0.066 0.000 1.043 385 G HN 0.004 nan 8.290 nan 0.000 0.538 386 P HA 0.134 nan 4.420 nan 0.000 0.264 386 P C -0.734 176.643 177.300 0.128 0.000 1.183 386 P CA 0.339 63.495 63.100 0.092 0.000 0.763 386 P CB 0.582 32.331 31.700 0.082 0.000 0.807 387 Q N 1.802 121.689 119.800 0.145 0.000 2.377 387 Q HA 0.512 4.851 4.340 -0.002 0.000 0.271 387 Q C -1.329 174.811 176.000 0.234 0.000 1.077 387 Q CA -0.464 55.455 55.803 0.193 0.000 0.820 387 Q CB 2.482 31.311 28.738 0.151 0.000 1.347 387 Q HN 0.431 nan 8.270 nan 0.000 0.444 388 F N 1.675 121.689 119.950 0.106 0.000 2.646 388 F HA 0.360 4.886 4.527 -0.001 0.000 0.364 388 F C -1.280 174.589 175.800 0.115 0.000 1.137 388 F CA -0.629 57.410 58.000 0.066 0.000 1.085 388 F CB 0.954 39.956 39.000 0.003 0.000 1.331 388 F HN 0.199 nan 8.300 nan 0.000 0.472 389 V N 5.771 125.614 119.914 -0.118 0.000 2.275 389 V HA 0.464 4.583 4.120 -0.002 0.000 0.272 389 V C 0.427 176.411 176.094 -0.184 0.000 1.028 389 V CA -0.559 61.728 62.300 -0.021 0.000 0.810 389 V CB 1.062 32.845 31.823 -0.067 0.000 1.043 389 V HN 0.839 nan 8.190 nan 0.000 0.453 390 A N 3.498 126.230 122.820 -0.147 0.000 3.091 390 A HA 0.360 4.679 4.320 -0.002 0.000 0.264 390 A C 0.770 178.409 177.584 0.092 0.000 1.673 390 A CA -0.305 51.621 52.037 -0.185 0.000 1.362 390 A CB -0.488 18.320 19.000 -0.321 0.000 1.137 390 A HN 0.865 nan 8.150 nan 0.000 0.617 391 D N 0.165 120.553 120.400 -0.021 0.000 2.491 391 D HA 0.082 4.720 4.640 -0.002 0.000 0.228 391 D C 0.261 176.165 176.300 -0.659 0.000 1.183 391 D CA -0.042 53.887 54.000 -0.120 0.000 0.827 391 D CB -0.278 40.500 40.800 -0.036 0.000 0.989 391 D HN 0.637 nan 8.370 nan 0.000 0.494 392 H N -3.473 115.107 119.070 -0.817 0.000 3.014 392 H HA 0.474 5.028 4.556 -0.003 0.000 0.337 392 H C -3.396 171.819 175.328 -0.188 0.000 1.320 392 H CA -2.029 53.514 56.048 -0.842 0.000 1.128 392 H CB -0.017 29.516 29.762 -0.382 0.000 1.862 392 H HN -0.313 nan 8.280 nan 0.000 0.536 393 P HA 0.076 nan 4.420 nan 0.000 0.265 393 P C -0.795 176.602 177.300 0.161 0.000 1.187 393 P CA 0.574 63.778 63.100 0.173 0.000 0.766 393 P CB -0.019 31.752 31.700 0.118 0.000 0.820 394 F N 0.675 120.731 119.950 0.176 0.000 2.626 394 F HA 0.638 5.164 4.527 -0.001 0.000 0.311 394 F C -1.585 174.359 175.800 0.240 0.000 1.088 394 F CA -1.536 56.553 58.000 0.148 0.000 0.949 394 F CB 0.809 39.883 39.000 0.123 0.000 1.322 394 F HN -0.038 nan 8.300 nan 0.000 0.461 395 L N 2.515 123.977 121.223 0.398 0.000 2.360 395 L HA 0.677 5.015 4.340 -0.002 0.000 0.271 395 L C -0.813 176.300 176.870 0.405 0.000 1.057 395 L CA -0.893 54.072 54.840 0.209 0.000 0.803 395 L CB 1.538 43.571 42.059 -0.045 0.000 1.207 395 L HN 0.804 nan 8.230 nan 0.000 0.445 396 F N 1.594 121.537 119.950 -0.013 0.000 2.631 396 F HA 0.816 5.340 4.527 -0.004 0.000 0.308 396 F C -1.420 174.285 175.800 -0.158 0.000 1.097 396 F CA -1.487 56.561 58.000 0.080 0.000 0.952 396 F CB 1.269 40.508 39.000 0.399 0.000 1.307 396 F HN 0.231 nan 8.300 nan 0.000 0.450 397 L N 0.772 122.048 121.223 0.089 0.000 2.466 397 L HA 0.784 5.123 4.340 -0.002 0.000 0.258 397 L C -1.673 175.420 176.870 0.373 0.000 0.973 397 L CA -1.095 53.794 54.840 0.083 0.000 0.826 397 L CB 2.181 44.254 42.059 0.024 0.000 1.372 397 L HN 0.732 nan 8.230 nan 0.000 0.409 398 I N 2.829 123.629 120.570 0.383 0.000 2.339 398 I HA 0.522 4.690 4.170 -0.002 0.000 0.290 398 I C -0.610 175.655 176.117 0.247 0.000 0.994 398 I CA -0.376 61.136 61.300 0.353 0.000 1.191 398 I CB 1.820 40.029 38.000 0.349 0.000 1.343 398 I HN 0.692 nan 8.210 nan 0.000 0.458 399 M N 6.852 126.602 119.600 0.250 0.000 2.227 399 M HA 0.294 4.773 4.480 -0.002 0.000 0.335 399 M C -0.545 175.831 176.300 0.126 0.000 1.053 399 M CA -0.381 55.052 55.300 0.222 0.000 0.973 399 M CB 0.923 33.763 32.600 0.399 0.000 1.623 399 M HN 0.384 nan 8.290 nan 0.000 0.434 400 H N 5.404 124.454 119.070 -0.033 0.000 2.934 400 H HA 0.205 4.761 4.556 -0.000 0.000 0.273 400 H C 0.133 175.465 175.328 0.008 0.000 1.121 400 H CA 0.200 56.204 56.048 -0.073 0.000 1.451 400 H CB 0.914 30.579 29.762 -0.162 0.000 1.469 400 H HN 0.708 nan 8.280 nan 0.000 0.476 401 K N 4.446 124.721 120.400 -0.209 0.000 2.148 401 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 401 K C 1.808 178.348 176.600 -0.100 0.000 1.050 401 K CA 0.431 56.674 56.287 -0.073 0.000 0.942 401 K CB 0.501 32.990 32.500 -0.018 0.000 0.724 401 K HN 0.542 nan 8.250 nan 0.000 0.446 402 I N 1.648 122.067 120.570 -0.251 0.000 2.252 402 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 402 I C 2.486 178.618 176.117 0.025 0.000 1.102 402 I CA 1.757 63.000 61.300 -0.095 0.000 1.385 402 I CB -1.584 36.363 38.000 -0.089 0.000 1.064 402 I HN 0.245 nan 8.210 nan 0.000 0.414 403 T N -2.802 111.836 114.554 0.139 0.000 3.054 403 T HA -0.016 4.332 4.350 -0.002 0.000 0.259 403 T C 1.174 175.928 174.700 0.089 0.000 1.092 403 T CA 0.618 62.798 62.100 0.133 0.000 1.121 403 T CB -0.414 68.532 68.868 0.131 0.000 0.912 403 T HN 0.449 nan 8.240 nan 0.000 0.489 404 N N -0.451 118.303 118.700 0.090 0.000 2.782 404 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 404 N C -1.013 174.558 175.510 0.101 0.000 1.101 404 N CA 0.105 53.206 53.050 0.086 0.000 0.764 404 N CB -1.737 36.798 38.487 0.080 0.000 1.122 404 N HN 0.500 nan 8.380 nan 0.000 0.561 405 c N 1.161 119.817 118.600 0.093 0.000 2.452 405 c HA 0.438 5.006 4.570 -0.002 0.000 0.379 405 c C 1.147 175.293 174.090 0.092 0.000 1.275 405 c CA -0.590 55.788 56.329 0.081 0.000 2.056 405 c CB -0.036 42.451 42.510 -0.038 0.000 2.506 405 c HN 0.215 nan 8.230 nan 0.000 0.560 406 I N 4.719 125.370 120.570 0.135 0.000 2.421 406 I HA 0.021 4.190 4.170 -0.002 0.000 0.291 406 I C 1.068 177.243 176.117 0.097 0.000 1.089 406 I CA 0.283 61.671 61.300 0.147 0.000 1.354 406 I CB 0.487 38.600 38.000 0.189 0.000 1.413 406 I HN 0.707 nan 8.210 nan 0.000 0.513 407 L N 6.447 127.674 121.223 0.007 0.000 2.127 407 L HA 0.135 4.473 4.340 -0.002 0.000 0.203 407 L C -0.097 176.482 176.870 -0.485 0.000 1.080 407 L CA 1.039 55.738 54.840 -0.236 0.000 0.768 407 L CB -0.044 41.837 42.059 -0.296 0.000 0.924 407 L HN 0.388 nan 8.230 nan 0.000 0.444 408 F N -2.101 117.914 119.950 0.109 0.000 2.601 408 F HA 0.480 5.005 4.527 -0.003 0.000 0.309 408 F C -0.734 175.103 175.800 0.063 0.000 1.089 408 F CA -0.811 57.215 58.000 0.044 0.000 0.940 408 F CB 2.076 41.177 39.000 0.169 0.000 1.273 408 F HN -0.360 nan 8.300 nan 0.000 0.450 409 F N 0.725 120.621 119.950 -0.090 0.000 2.581 409 F HA 0.809 5.335 4.527 -0.003 0.000 0.311 409 F C -0.403 175.213 175.800 -0.307 0.000 1.113 409 F CA -0.523 57.355 58.000 -0.204 0.000 0.935 409 F CB 2.057 40.940 39.000 -0.195 0.000 1.232 409 F HN 0.600 nan 8.300 nan 0.000 0.445 410 G N 3.794 112.169 108.800 -0.708 0.000 2.682 410 G HA2 0.550 4.509 3.960 -0.002 0.000 0.290 410 G HA3 0.550 4.509 3.960 -0.002 0.000 0.290 410 G C -2.210 172.548 174.900 -0.238 0.000 1.425 410 G CA -1.085 43.832 45.100 -0.305 0.000 0.807 410 G HN 0.709 nan 8.290 nan 0.000 0.482 411 R N -0.098 120.535 120.500 0.221 0.000 2.451 411 R HA 0.521 4.859 4.340 -0.002 0.000 0.307 411 R C -1.867 174.554 176.300 0.202 0.000 0.965 411 R CA -0.754 55.491 56.100 0.242 0.000 0.865 411 R CB 1.256 31.741 30.300 0.308 0.000 1.174 411 R HN 0.363 nan 8.270 nan 0.000 0.455 412 F N 4.305 124.136 119.950 -0.199 0.000 2.361 412 F HA 0.248 4.774 4.527 -0.002 0.000 0.364 412 F C 0.267 175.782 175.800 -0.475 0.000 1.120 412 F CA -0.100 57.559 58.000 -0.568 0.000 1.102 412 F CB 1.571 39.741 39.000 -1.383 0.000 1.183 412 F HN 0.635 nan 8.300 nan 0.000 0.476 413 S N 1.393 116.567 115.700 -0.877 0.000 2.651 413 S HA 0.302 4.771 4.470 -0.002 0.000 0.259 413 S C -0.254 174.023 174.600 -0.538 0.000 1.073 413 S CA -0.113 57.813 58.200 -0.457 0.000 1.090 413 S CB 0.121 63.215 63.200 -0.177 0.000 1.042 413 S HN 0.350 nan 8.310 nan 0.000 0.581 414 S N 3.335 118.477 115.700 -0.929 0.000 2.721 414 S HA 0.580 5.049 4.470 -0.002 0.000 0.264 414 S C -2.891 171.314 174.600 -0.658 0.000 1.161 414 S CA -0.787 57.061 58.200 -0.586 0.000 1.113 414 S CB 1.696 64.723 63.200 -0.288 0.000 1.079 414 S HN 0.189 nan 8.310 nan 0.000 0.479 415 P HA 0.000 nan 4.420 nan 0.000 0.216 415 P CA 0.000 62.973 63.100 -0.212 0.000 0.800 415 P CB 0.000 31.598 31.700 -0.170 0.000 0.726