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 1dpg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSEIKTLVTF FGGTGDLAKR KLYPSVFNLY KKGYLQKHFA IVGTARQALN DATA SEQUENCE DDEFKQLVRD CIKDFTDDQA QAEAFIEHFS YRAHDVTDAA SYAVLKEAIE DATA SEQUENCE EAADKFDIDG NRIFYMSVAP RFFGTIAKYL KSEGLLADTG YNRLMIEKPF DATA SEQUENCE GTSYDTAAEL QNDLENAFDD NQLFRIDHYL GKEMVQNIAA LRFGNPIFDA DATA SEQUENCE AWNKDYIKNV QVTLSEVLGV EERAGYYDTA GALLDMIQNH TMQIVGWLAM DATA SEQUENCE EKPESFTDKD IRAAKNAAFN ALKIYDEAEV NKYFVRAQYG AGDSADFKPY DATA SEQUENCE LEELDVPADS KNNTFIAGEL QFDLPRWEGV PFYVRSGKRL AAKQTRVDIV DATA SEQUENCE FKAGTFNFGS EQEAQEAVLS IIIDPKGAIE LKLNAKSVED AFNTRTIDLG DATA SEQUENCE WTVSDEDKKN TPEPYERMIH DTMNGDGSNF ADWNGVSIAW KFVDAISAVY DATA SEQUENCE TADKAPLETY KSGSMGPEAS DKLLAANGDA WVFKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.026 176.094 -0.113 0.000 1.182 1 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 1 V CB 0.000 31.498 31.823 -0.542 0.000 1.184 2 S N 1.702 117.389 115.700 -0.022 0.000 2.509 2 S HA 0.563 5.033 4.470 -0.001 0.000 0.297 2 S C -0.333 174.295 174.600 0.046 0.000 1.118 2 S CA -0.519 57.696 58.200 0.024 0.000 1.074 2 S CB 1.722 64.966 63.200 0.072 0.000 1.038 2 S HN 1.037 nan 8.310 nan 0.000 0.498 3 E N 2.159 122.374 120.200 0.026 0.000 2.376 3 E HA 0.162 4.512 4.350 -0.001 0.000 0.266 3 E C -0.930 175.720 176.600 0.083 0.000 1.009 3 E CA -0.098 56.329 56.400 0.045 0.000 0.902 3 E CB 0.395 30.111 29.700 0.028 0.000 0.972 3 E HN 0.477 nan 8.360 nan 0.000 0.439 4 I N 4.832 125.463 120.570 0.101 0.000 2.353 4 I HA 0.186 4.356 4.170 -0.001 0.000 0.293 4 I C 0.072 176.261 176.117 0.120 0.000 0.992 4 I CA -0.511 60.852 61.300 0.106 0.000 1.268 4 I CB 1.257 39.299 38.000 0.070 0.000 1.387 4 I HN 0.310 nan 8.210 nan 0.000 0.478 5 K N 4.714 125.193 120.400 0.133 0.000 2.292 5 K HA 0.514 4.834 4.320 -0.001 0.000 0.270 5 K C -0.474 176.198 176.600 0.121 0.000 1.062 5 K CA -0.272 56.111 56.287 0.159 0.000 0.916 5 K CB 1.612 34.199 32.500 0.144 0.000 1.166 5 K HN 0.565 nan 8.250 nan 0.000 0.458 6 T N 2.363 116.995 114.554 0.131 0.000 2.840 6 T HA 0.436 4.786 4.350 -0.001 0.000 0.317 6 T C -2.027 172.706 174.700 0.055 0.000 1.401 6 T CA -0.726 61.412 62.100 0.064 0.000 1.028 6 T CB 1.098 70.022 68.868 0.094 0.000 1.317 6 T HN 0.483 nan 8.240 nan 0.000 0.495 7 L N 3.860 125.061 121.223 -0.037 0.000 2.372 7 L HA 0.851 5.190 4.340 -0.001 0.000 0.273 7 L C -1.038 175.741 176.870 -0.153 0.000 0.989 7 L CA -0.742 54.060 54.840 -0.062 0.000 0.841 7 L CB 1.335 43.354 42.059 -0.067 0.000 1.225 7 L HN 0.514 nan 8.230 nan 0.000 0.414 8 V N 4.656 124.483 119.914 -0.145 0.000 2.384 8 V HA 0.570 4.690 4.120 -0.001 0.000 0.287 8 V C -0.212 175.700 176.094 -0.302 0.000 1.020 8 V CA 0.084 62.216 62.300 -0.278 0.000 0.850 8 V CB 2.028 33.676 31.823 -0.292 0.000 0.987 8 V HN 0.828 nan 8.190 nan 0.000 0.436 9 T N 8.035 122.408 114.554 -0.302 0.000 2.795 9 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 9 T C -0.796 173.755 174.700 -0.247 0.000 0.980 9 T CA 0.139 62.134 62.100 -0.174 0.000 1.012 9 T CB 0.756 69.627 68.868 0.005 0.000 0.936 9 T HN 0.464 nan 8.240 nan 0.000 0.457 10 F N 2.903 122.855 119.950 0.002 0.000 2.361 10 F HA 0.487 5.013 4.527 -0.001 0.000 0.364 10 F C -0.221 175.565 175.800 -0.024 0.000 1.117 10 F CA -1.235 56.825 58.000 0.099 0.000 1.071 10 F CB 0.546 39.639 39.000 0.153 0.000 1.188 10 F HN 0.484 nan 8.300 nan 0.000 0.464 11 F N 1.719 121.895 119.950 0.376 0.000 2.420 11 F HA 0.485 5.011 4.527 -0.001 0.000 0.352 11 F C 1.057 177.038 175.800 0.302 0.000 1.108 11 F CA -0.449 57.726 58.000 0.291 0.000 1.162 11 F CB 1.093 40.269 39.000 0.293 0.000 1.118 11 F HN 0.729 nan 8.300 nan 0.000 0.510 12 G N 2.072 111.084 108.800 0.353 0.000 2.142 12 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.225 12 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.225 12 G C 1.077 176.113 174.900 0.227 0.000 1.015 12 G CA -0.040 45.226 45.100 0.276 0.000 0.716 12 G HN 1.204 nan 8.290 nan 0.000 0.508 13 G N -0.218 108.742 108.800 0.267 0.000 2.916 13 G HA2 0.295 4.254 3.960 -0.001 0.000 0.205 13 G HA3 0.295 4.254 3.960 -0.001 0.000 0.205 13 G C 1.281 176.409 174.900 0.380 0.000 1.163 13 G CA 1.921 47.220 45.100 0.332 0.000 0.821 13 G HN 1.530 nan 8.290 nan 0.000 0.515 14 T N -3.819 110.884 114.554 0.248 0.000 3.058 14 T HA 0.422 4.771 4.350 -0.001 0.000 0.278 14 T C 1.199 175.970 174.700 0.118 0.000 0.974 14 T CA 0.291 62.514 62.100 0.206 0.000 0.893 14 T CB 0.914 69.877 68.868 0.159 0.000 1.138 14 T HN 0.219 nan 8.240 nan 0.000 0.529 15 G N 0.882 109.735 108.800 0.089 0.000 2.616 15 G HA2 0.335 4.294 3.960 -0.001 0.000 0.268 15 G HA3 0.335 4.294 3.960 -0.001 0.000 0.268 15 G C 0.301 175.200 174.900 -0.002 0.000 1.213 15 G CA -0.348 44.783 45.100 0.053 0.000 0.926 15 G HN 0.097 nan 8.290 nan 0.000 0.523 16 D N -0.483 119.914 120.400 -0.004 0.000 2.104 16 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 16 D C 2.469 178.705 176.300 -0.106 0.000 0.994 16 D CA 0.802 54.781 54.000 -0.035 0.000 0.830 16 D CB -0.079 40.714 40.800 -0.012 0.000 0.959 16 D HN 0.187 nan 8.370 nan 0.000 0.452 17 L N 1.016 122.163 121.223 -0.126 0.000 2.042 17 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 17 L C 2.202 178.832 176.870 -0.399 0.000 1.076 17 L CA 1.743 56.434 54.840 -0.248 0.000 0.749 17 L CB -0.597 41.347 42.059 -0.191 0.000 0.893 17 L HN -0.031 nan 8.230 nan 0.000 0.432 18 A N -0.817 121.761 122.820 -0.403 0.000 1.873 18 A HA -0.206 4.113 4.320 -0.001 0.000 0.215 18 A C 2.332 179.475 177.584 -0.736 0.000 1.186 18 A CA 1.846 53.423 52.037 -0.765 0.000 0.616 18 A CB -0.465 18.141 19.000 -0.656 0.000 0.823 18 A HN 0.459 nan 8.150 nan 0.000 0.442 19 K N -0.513 119.718 120.400 -0.281 0.000 1.985 19 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 19 K C 2.298 178.842 176.600 -0.092 0.000 1.047 19 K CA 1.822 58.077 56.287 -0.053 0.000 0.932 19 K CB -0.224 32.279 32.500 0.005 0.000 0.716 19 K HN 0.404 nan 8.250 nan 0.000 0.439 20 R N 0.487 120.912 120.500 -0.125 0.000 2.119 20 R HA -0.036 4.303 4.340 -0.001 0.000 0.222 20 R C 1.859 178.061 176.300 -0.163 0.000 1.088 20 R CA 1.128 57.169 56.100 -0.099 0.000 0.984 20 R CB 0.070 30.331 30.300 -0.066 0.000 0.884 20 R HN 0.104 nan 8.270 nan 0.000 0.447 21 K N -1.066 119.164 120.400 -0.282 0.000 2.424 21 K HA 0.132 4.452 4.320 -0.001 0.000 0.200 21 K C 1.554 177.951 176.600 -0.338 0.000 1.279 21 K CA -0.198 55.901 56.287 -0.313 0.000 0.918 21 K CB 0.230 32.460 32.500 -0.449 0.000 1.287 21 K HN -0.142 nan 8.250 nan 0.000 0.502 22 L N 0.760 121.674 121.223 -0.516 0.000 1.994 22 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 22 L C 2.187 178.853 176.870 -0.340 0.000 1.071 22 L CA 1.927 56.451 54.840 -0.527 0.000 0.745 22 L CB -0.958 40.534 42.059 -0.945 0.000 0.892 22 L HN 0.154 nan 8.230 nan 0.000 0.431 23 Y N -0.571 119.583 120.300 -0.243 0.000 2.145 23 Y HA -0.112 4.437 4.550 -0.001 0.000 0.286 23 Y C -0.045 175.838 175.900 -0.029 0.000 1.145 23 Y CA 0.534 58.585 58.100 -0.082 0.000 1.148 23 Y CB -2.509 35.877 38.460 -0.123 0.000 0.981 23 Y HN 0.251 nan 8.280 nan 0.000 0.507 24 P HA -0.117 nan 4.420 nan 0.000 0.216 24 P C 1.808 179.016 177.300 -0.152 0.000 1.150 24 P CA 2.242 65.171 63.100 -0.284 0.000 0.837 24 P CB 0.045 31.294 31.700 -0.753 0.000 0.786 25 S N -0.751 114.906 115.700 -0.073 0.000 2.356 25 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 25 S C 1.977 176.624 174.600 0.078 0.000 1.032 25 S CA 1.286 59.498 58.200 0.019 0.000 1.005 25 S CB -1.227 62.029 63.200 0.093 0.000 0.867 25 S HN -0.049 nan 8.310 nan 0.000 0.449 26 V N 1.540 121.559 119.914 0.176 0.000 2.392 26 V HA -0.163 3.956 4.120 -0.001 0.000 0.249 26 V C 1.960 178.130 176.094 0.126 0.000 1.059 26 V CA 1.668 64.119 62.300 0.252 0.000 1.051 26 V CB -0.801 31.330 31.823 0.513 0.000 0.658 26 V HN 0.454 nan 8.190 nan 0.000 0.455 27 F N 2.048 121.881 119.950 -0.194 0.000 2.126 27 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 27 F C 2.305 177.927 175.800 -0.296 0.000 1.096 27 F CA 1.885 59.492 58.000 -0.655 0.000 1.255 27 F CB -0.759 37.965 39.000 -0.459 0.000 0.997 27 F HN 0.214 nan 8.300 nan 0.000 0.479 28 N N 0.704 119.283 118.700 -0.202 0.000 2.149 28 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 28 N C 1.811 177.232 175.510 -0.147 0.000 1.019 28 N CA 1.187 54.104 53.050 -0.221 0.000 0.857 28 N CB -0.517 37.928 38.487 -0.069 0.000 0.997 28 N HN 0.308 nan 8.380 nan 0.000 0.426 29 L N -0.082 121.094 121.223 -0.078 0.000 2.131 29 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 29 L C 2.006 178.851 176.870 -0.042 0.000 1.092 29 L CA 1.249 56.068 54.840 -0.036 0.000 0.759 29 L CB -0.967 41.028 42.059 -0.106 0.000 0.903 29 L HN 0.279 nan 8.230 nan 0.000 0.435 30 Y N 0.189 120.326 120.300 -0.272 0.000 2.153 30 Y HA -0.198 4.351 4.550 -0.001 0.000 0.289 30 Y C 2.396 178.157 175.900 -0.232 0.000 1.127 30 Y CA 1.634 59.575 58.100 -0.266 0.000 1.131 30 Y CB -0.135 38.141 38.460 -0.306 0.000 0.995 30 Y HN 0.055 nan 8.280 nan 0.000 0.505 31 K N 0.391 120.518 120.400 -0.455 0.000 2.063 31 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 31 K C 1.872 178.267 176.600 -0.342 0.000 1.048 31 K CA 1.953 57.946 56.287 -0.489 0.000 0.928 31 K CB -0.214 31.960 32.500 -0.544 0.000 0.713 31 K HN 0.277 nan 8.250 nan 0.000 0.442 32 K N -0.417 119.841 120.400 -0.237 0.000 2.515 32 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 32 K C 0.987 177.392 176.600 -0.326 0.000 1.038 32 K CA 0.644 56.822 56.287 -0.181 0.000 0.967 32 K CB 0.191 32.700 32.500 0.015 0.000 0.780 32 K HN 0.460 nan 8.250 nan 0.000 0.483 33 G N 0.296 108.893 108.800 -0.337 0.000 2.175 33 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 33 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 33 G C 0.544 175.245 174.900 -0.331 0.000 0.982 33 G CA 0.157 45.047 45.100 -0.350 0.000 0.641 33 G HN 0.285 nan 8.290 nan 0.000 0.527 34 Y N -0.567 119.633 120.300 -0.166 0.000 2.263 34 Y HA 0.341 4.890 4.550 -0.001 0.000 0.292 34 Y C 1.658 177.460 175.900 -0.164 0.000 1.130 34 Y CA 0.724 58.728 58.100 -0.158 0.000 1.179 34 Y CB 0.111 38.416 38.460 -0.257 0.000 0.998 34 Y HN 0.249 nan 8.280 nan 0.000 0.532 35 L N 1.224 122.398 121.223 -0.081 0.000 2.270 35 L HA 0.210 4.549 4.340 -0.001 0.000 0.286 35 L C 0.424 177.326 176.870 0.054 0.000 1.059 35 L CA 0.134 54.810 54.840 -0.272 0.000 0.839 35 L CB 0.940 42.551 42.059 -0.746 0.000 1.221 35 L HN 0.230 nan 8.230 nan 0.000 0.431 36 Q N 2.511 122.456 119.800 0.242 0.000 2.377 36 Q HA 0.118 4.457 4.340 -0.001 0.000 0.193 36 Q C 0.942 177.282 176.000 0.566 0.000 0.986 36 Q CA 0.654 56.662 55.803 0.340 0.000 0.851 36 Q CB 0.526 29.368 28.738 0.172 0.000 0.986 36 Q HN 0.621 nan 8.270 nan 0.000 0.559 37 K N -1.198 119.512 120.400 0.517 0.000 2.567 37 K HA 0.180 4.500 4.320 -0.001 0.000 0.199 37 K C 0.528 177.435 176.600 0.511 0.000 1.412 37 K CA 0.006 56.606 56.287 0.522 0.000 1.020 37 K CB 0.035 32.830 32.500 0.492 0.000 1.487 37 K HN 0.092 nan 8.250 nan 0.000 0.531 38 H N 1.610 120.863 119.070 0.305 0.000 2.966 38 H HA 0.156 4.711 4.556 -0.001 0.000 0.217 38 H C -1.131 174.354 175.328 0.262 0.000 1.906 38 H CA -0.234 55.965 56.048 0.253 0.000 1.351 38 H CB -0.554 29.326 29.762 0.196 0.000 1.722 38 H HN 0.204 nan 8.280 nan 0.000 0.562 39 F N -0.328 119.651 119.950 0.047 0.000 2.654 39 F HA 0.741 5.267 4.527 -0.001 0.000 0.308 39 F C -1.782 173.840 175.800 -0.297 0.000 1.108 39 F CA -1.242 56.705 58.000 -0.088 0.000 0.957 39 F CB 1.305 40.261 39.000 -0.074 0.000 1.309 39 F HN 0.051 nan 8.300 nan 0.000 0.446 40 A N 2.694 125.454 122.820 -0.100 0.000 2.549 40 A HA 0.846 5.165 4.320 -0.001 0.000 0.297 40 A C -2.081 175.416 177.584 -0.145 0.000 1.061 40 A CA -0.722 51.158 52.037 -0.262 0.000 0.690 40 A CB 1.542 20.471 19.000 -0.119 0.000 1.287 40 A HN 0.712 nan 8.150 nan 0.000 0.402 41 I N 1.280 121.650 120.570 -0.333 0.000 2.418 41 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 41 I C -0.561 175.465 176.117 -0.151 0.000 1.008 41 I CA -0.400 60.708 61.300 -0.320 0.000 1.104 41 I CB 1.964 39.435 38.000 -0.880 0.000 1.264 41 I HN 0.313 nan 8.210 nan 0.000 0.438 42 V N 5.441 125.362 119.914 0.010 0.000 2.417 42 V HA 0.794 4.914 4.120 -0.001 0.000 0.291 42 V C 0.583 176.746 176.094 0.115 0.000 1.024 42 V CA -0.554 61.773 62.300 0.046 0.000 0.861 42 V CB 1.330 33.128 31.823 -0.043 0.000 0.985 42 V HN 0.847 nan 8.190 nan 0.000 0.436 43 G N 2.014 110.880 108.800 0.111 0.000 2.441 43 G HA2 0.672 4.632 3.960 -0.001 0.000 0.334 43 G HA3 0.672 4.632 3.960 -0.001 0.000 0.334 43 G C -0.664 174.016 174.900 -0.367 0.000 1.161 43 G CA -0.513 44.630 45.100 0.071 0.000 0.935 43 G HN 0.707 nan 8.290 nan 0.000 0.488 44 T N -1.333 113.049 114.554 -0.288 0.000 3.291 44 T HA 0.665 5.014 4.350 -0.001 0.000 0.344 44 T C -0.616 174.008 174.700 -0.128 0.000 1.293 44 T CA 0.496 62.292 62.100 -0.507 0.000 1.108 44 T CB 1.031 69.605 68.868 -0.491 0.000 1.231 44 T HN 1.650 nan 8.240 nan 0.000 0.474 45 A N 3.728 126.492 122.820 -0.094 0.000 2.529 45 A HA 0.743 5.062 4.320 -0.001 0.000 0.296 45 A C 0.737 178.351 177.584 0.051 0.000 1.205 45 A CA -0.705 51.389 52.037 0.095 0.000 0.671 45 A CB 0.973 20.108 19.000 0.225 0.000 1.301 45 A HN 0.804 nan 8.150 nan 0.000 0.450 46 R N 0.280 120.805 120.500 0.043 0.000 2.073 46 R HA -0.026 4.313 4.340 -0.001 0.000 0.229 46 R C 0.654 176.986 176.300 0.053 0.000 1.120 46 R CA 1.090 57.192 56.100 0.004 0.000 0.967 46 R CB -0.402 29.887 30.300 -0.018 0.000 0.862 46 R HN 0.829 nan 8.270 nan 0.000 0.436 47 Q N 1.795 121.651 119.800 0.093 0.000 2.349 47 Q HA 0.123 4.463 4.340 -0.001 0.000 0.287 47 Q C -0.727 175.356 176.000 0.138 0.000 1.044 47 Q CA 0.210 56.065 55.803 0.088 0.000 0.918 47 Q CB 0.699 29.473 28.738 0.060 0.000 1.242 47 Q HN 0.099 nan 8.270 nan 0.000 0.405 48 A N 4.971 127.842 122.820 0.086 0.000 2.805 48 A HA 0.373 4.692 4.320 -0.001 0.000 0.301 48 A C -0.654 176.966 177.584 0.060 0.000 1.557 48 A CA -0.505 51.592 52.037 0.100 0.000 1.254 48 A CB -0.333 18.700 19.000 0.054 0.000 1.114 48 A HN 0.593 nan 8.150 nan 0.000 0.553 49 L N 2.199 123.458 121.223 0.059 0.000 2.334 49 L HA 0.493 4.832 4.340 -0.001 0.000 0.270 49 L C 0.312 177.179 176.870 -0.004 0.000 1.018 49 L CA -0.196 54.557 54.840 -0.146 0.000 0.811 49 L CB 1.798 43.479 42.059 -0.630 0.000 1.271 49 L HN 0.815 nan 8.230 nan 0.000 0.443 50 N N -1.420 117.273 118.700 -0.012 0.000 2.432 50 N HA 0.294 5.033 4.740 -0.001 0.000 0.292 50 N C 0.114 175.669 175.510 0.074 0.000 1.193 50 N CA -0.666 52.416 53.050 0.053 0.000 0.878 50 N CB 0.654 39.159 38.487 0.030 0.000 1.252 50 N HN 0.398 nan 8.380 nan 0.000 0.520 51 D N -0.194 120.273 120.400 0.112 0.000 2.170 51 D HA -0.215 4.425 4.640 -0.001 0.000 0.193 51 D C 0.721 177.069 176.300 0.080 0.000 1.004 51 D CA 1.559 55.646 54.000 0.144 0.000 0.860 51 D CB -0.153 40.710 40.800 0.105 0.000 0.931 51 D HN 0.604 nan 8.370 nan 0.000 0.448 52 D N 0.478 120.893 120.400 0.025 0.000 2.092 52 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 52 D C 1.978 178.253 176.300 -0.043 0.000 0.994 52 D CA 1.235 55.223 54.000 -0.019 0.000 0.828 52 D CB -0.249 40.539 40.800 -0.021 0.000 0.963 52 D HN 0.579 nan 8.370 nan 0.000 0.450 53 E N 0.211 120.393 120.200 -0.030 0.000 2.204 53 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 53 E C 2.084 178.653 176.600 -0.052 0.000 0.989 53 E CA 0.454 56.822 56.400 -0.052 0.000 0.824 53 E CB -0.453 29.216 29.700 -0.051 0.000 0.756 53 E HN 0.217 nan 8.360 nan 0.000 0.477 54 F N 2.668 122.489 119.950 -0.215 0.000 2.098 54 F HA 0.028 4.554 4.527 -0.001 0.000 0.294 54 F C 1.940 177.586 175.800 -0.256 0.000 1.107 54 F CA 1.220 59.060 58.000 -0.267 0.000 1.234 54 F CB -0.134 38.718 39.000 -0.247 0.000 1.002 54 F HN -0.225 nan 8.300 nan 0.000 0.472 55 K N -0.250 119.934 120.400 -0.360 0.000 2.103 55 K HA -0.273 4.047 4.320 -0.001 0.000 0.207 55 K C 2.100 178.427 176.600 -0.456 0.000 1.048 55 K CA 1.685 57.656 56.287 -0.528 0.000 0.930 55 K CB -0.367 31.956 32.500 -0.296 0.000 0.716 55 K HN 0.258 nan 8.250 nan 0.000 0.444 56 Q N 1.441 121.072 119.800 -0.282 0.000 2.124 56 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 56 Q C 1.898 177.753 176.000 -0.242 0.000 0.977 56 Q CA 1.274 56.946 55.803 -0.218 0.000 0.850 56 Q CB -0.272 28.386 28.738 -0.134 0.000 0.901 56 Q HN 0.274 nan 8.270 nan 0.000 0.429 57 L N -0.840 120.224 121.223 -0.266 0.000 2.046 57 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 57 L C 2.064 178.736 176.870 -0.330 0.000 1.077 57 L CA 1.255 55.960 54.840 -0.225 0.000 0.747 57 L CB -0.338 41.640 42.059 -0.136 0.000 0.896 57 L HN 0.139 nan 8.230 nan 0.000 0.432 58 V N -0.239 119.306 119.914 -0.614 0.000 2.358 58 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 58 V C 2.684 178.497 176.094 -0.468 0.000 1.047 58 V CA 2.083 63.943 62.300 -0.732 0.000 1.035 58 V CB -0.808 30.236 31.823 -1.299 0.000 0.658 58 V HN 0.520 nan 8.190 nan 0.000 0.452 59 R N 0.347 120.595 120.500 -0.420 0.000 2.083 59 R HA -0.222 4.117 4.340 -0.001 0.000 0.237 59 R C 2.046 178.241 176.300 -0.174 0.000 1.137 59 R CA 2.287 58.217 56.100 -0.283 0.000 0.951 59 R CB -0.486 29.674 30.300 -0.233 0.000 0.851 59 R HN 0.504 nan 8.270 nan 0.000 0.434 60 D N -0.067 120.245 120.400 -0.147 0.000 2.182 60 D HA -0.158 4.482 4.640 -0.001 0.000 0.201 60 D C 1.848 178.125 176.300 -0.039 0.000 0.986 60 D CA 1.316 55.270 54.000 -0.077 0.000 0.847 60 D CB -0.241 40.519 40.800 -0.066 0.000 0.942 60 D HN 0.383 nan 8.370 nan 0.000 0.467 61 C N 0.557 119.820 119.300 -0.062 0.000 2.485 61 C HA 0.083 4.543 4.460 -0.001 0.000 0.277 61 C C 2.480 177.495 174.990 0.040 0.000 1.376 61 C CA -0.243 58.774 59.018 -0.002 0.000 1.759 61 C CB -0.651 27.093 27.740 0.007 0.000 1.970 61 C HN 0.413 nan 8.230 nan 0.000 0.509 62 I N -1.142 119.408 120.570 -0.032 0.000 3.956 62 I HA 0.166 4.335 4.170 -0.001 0.000 0.333 62 I C 2.075 178.274 176.117 0.137 0.000 1.302 62 I CA 0.298 61.617 61.300 0.030 0.000 1.122 62 I CB -0.610 37.204 38.000 -0.309 0.000 1.013 62 I HN 0.134 nan 8.210 nan 0.000 0.405 63 K N 1.991 122.431 120.400 0.068 0.000 2.032 63 K HA -0.254 4.066 4.320 -0.001 0.000 0.218 63 K C 1.287 177.953 176.600 0.110 0.000 1.054 63 K CA 2.430 58.751 56.287 0.056 0.000 0.941 63 K CB -0.102 32.410 32.500 0.021 0.000 0.720 63 K HN 0.328 nan 8.250 nan 0.000 0.449 64 D N -0.802 119.676 120.400 0.131 0.000 2.363 64 D HA -0.047 4.592 4.640 -0.001 0.000 0.226 64 D C 0.425 176.657 176.300 -0.113 0.000 1.020 64 D CA 0.582 54.581 54.000 -0.003 0.000 0.892 64 D CB 0.117 40.863 40.800 -0.089 0.000 0.900 64 D HN 0.198 nan 8.370 nan 0.000 0.531 65 F N -0.083 119.946 119.950 0.132 0.000 2.653 65 F HA 0.093 4.620 4.527 -0.001 0.000 0.304 65 F C 0.974 176.975 175.800 0.335 0.000 1.092 65 F CA -0.196 57.930 58.000 0.210 0.000 1.279 65 F CB 0.416 39.592 39.000 0.293 0.000 1.044 65 F HN -0.258 nan 8.300 nan 0.000 0.564 66 T N -3.324 111.470 114.554 0.399 0.000 2.824 66 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 66 T C 0.406 175.214 174.700 0.180 0.000 0.995 66 T CA -0.708 61.617 62.100 0.375 0.000 1.009 66 T CB 2.149 71.186 68.868 0.283 0.000 0.955 66 T HN 0.017 nan 8.240 nan 0.000 0.452 67 D N 1.544 122.033 120.400 0.149 0.000 2.566 67 D HA 0.062 4.702 4.640 -0.001 0.000 0.253 67 D C 0.018 176.368 176.300 0.082 0.000 0.992 67 D CA 0.333 54.381 54.000 0.079 0.000 0.940 67 D CB 0.067 40.896 40.800 0.048 0.000 1.095 67 D HN 0.663 nan 8.370 nan 0.000 0.480 68 D N 0.708 121.173 120.400 0.109 0.000 2.280 68 D HA 0.092 4.731 4.640 -0.001 0.000 0.236 68 D C 0.975 177.354 176.300 0.131 0.000 1.082 68 D CA -0.158 53.904 54.000 0.103 0.000 0.834 68 D CB 1.555 42.414 40.800 0.099 0.000 1.100 68 D HN -0.153 nan 8.370 nan 0.000 0.486 69 Q N 2.677 122.534 119.800 0.094 0.000 2.170 69 Q HA -0.157 4.182 4.340 -0.001 0.000 0.203 69 Q C 1.837 177.895 176.000 0.097 0.000 0.976 69 Q CA 1.401 57.253 55.803 0.082 0.000 0.858 69 Q CB -0.038 28.729 28.738 0.048 0.000 0.907 69 Q HN 0.653 nan 8.270 nan 0.000 0.433 70 A N 1.976 124.860 122.820 0.106 0.000 1.877 70 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 70 A C 2.153 179.850 177.584 0.188 0.000 1.186 70 A CA 1.801 53.910 52.037 0.121 0.000 0.620 70 A CB -0.665 18.398 19.000 0.106 0.000 0.822 70 A HN 0.558 nan 8.150 nan 0.000 0.443 71 Q N -0.679 119.268 119.800 0.245 0.000 2.167 71 Q HA 0.039 4.378 4.340 -0.001 0.000 0.202 71 Q C 2.034 178.315 176.000 0.468 0.000 0.970 71 Q CA 1.463 57.510 55.803 0.407 0.000 0.855 71 Q CB -0.556 28.421 28.738 0.399 0.000 0.911 71 Q HN 0.488 nan 8.270 nan 0.000 0.438 72 A N 2.110 125.108 122.820 0.298 0.000 1.851 72 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 72 A C 2.098 179.717 177.584 0.057 0.000 1.195 72 A CA 1.623 53.717 52.037 0.094 0.000 0.622 72 A CB -0.515 18.490 19.000 0.008 0.000 0.831 72 A HN 0.393 nan 8.150 nan 0.000 0.444 73 E N 0.073 120.310 120.200 0.062 0.000 2.085 73 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 73 E C 2.267 178.911 176.600 0.075 0.000 0.994 73 E CA 1.325 57.741 56.400 0.027 0.000 0.801 73 E CB -0.735 28.985 29.700 0.033 0.000 0.743 73 E HN 0.598 nan 8.360 nan 0.000 0.453 74 A N 0.775 123.704 122.820 0.181 0.000 1.972 74 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 74 A C 2.011 179.754 177.584 0.265 0.000 1.169 74 A CA 1.087 53.281 52.037 0.261 0.000 0.635 74 A CB -0.614 18.619 19.000 0.389 0.000 0.810 74 A HN 0.245 nan 8.150 nan 0.000 0.446 75 F N 0.954 120.871 119.950 -0.054 0.000 2.098 75 F HA -0.095 4.432 4.527 -0.001 0.000 0.294 75 F C 1.986 177.789 175.800 0.006 0.000 1.107 75 F CA 1.011 58.829 58.000 -0.304 0.000 1.234 75 F CB -0.294 38.454 39.000 -0.419 0.000 1.002 75 F HN 0.121 nan 8.300 nan 0.000 0.472 76 I N 1.657 122.068 120.570 -0.265 0.000 2.185 76 I HA -0.331 3.838 4.170 -0.001 0.000 0.246 76 I C 2.338 178.343 176.117 -0.187 0.000 1.088 76 I CA 2.133 63.162 61.300 -0.452 0.000 1.347 76 I CB -1.768 36.020 38.000 -0.355 0.000 1.041 76 I HN 0.439 nan 8.210 nan 0.000 0.415 77 E N 0.307 120.467 120.200 -0.067 0.000 2.501 77 E HA -0.235 4.115 4.350 -0.001 0.000 0.203 77 E C 1.113 177.655 176.600 -0.095 0.000 1.072 77 E CA 1.254 57.622 56.400 -0.054 0.000 0.885 77 E CB -0.474 29.193 29.700 -0.055 0.000 0.813 77 E HN 0.598 nan 8.360 nan 0.000 0.556 78 H N -0.946 118.027 119.070 -0.163 0.000 2.549 78 H HA 0.274 4.829 4.556 -0.001 0.000 0.279 78 H C -0.777 174.377 175.328 -0.290 0.000 1.018 78 H CA -0.202 55.545 56.048 -0.501 0.000 1.175 78 H CB 0.082 29.132 29.762 -1.186 0.000 1.485 78 H HN 0.050 nan 8.280 nan 0.000 0.543 79 F N 0.833 120.678 119.950 -0.176 0.000 2.425 79 F HA 0.512 5.038 4.527 -0.001 0.000 0.331 79 F C 0.421 176.287 175.800 0.110 0.000 1.085 79 F CA -1.011 56.960 58.000 -0.049 0.000 1.028 79 F CB 1.601 40.457 39.000 -0.240 0.000 1.177 79 F HN -0.144 nan 8.300 nan 0.000 0.487 80 S N 1.534 117.468 115.700 0.390 0.000 2.541 80 S HA 0.650 5.120 4.470 -0.001 0.000 0.271 80 S C -1.846 172.918 174.600 0.273 0.000 1.133 80 S CA -0.883 57.495 58.200 0.298 0.000 0.876 80 S CB 1.935 65.217 63.200 0.137 0.000 1.105 80 S HN 0.588 nan 8.310 nan 0.000 0.470 81 Y N 1.024 121.313 120.300 -0.019 0.000 2.512 81 Y HA 0.776 5.325 4.550 -0.001 0.000 0.348 81 Y C -1.053 174.729 175.900 -0.197 0.000 0.990 81 Y CA -0.810 57.094 58.100 -0.327 0.000 1.033 81 Y CB 1.466 39.513 38.460 -0.689 0.000 1.259 81 Y HN 0.739 nan 8.280 nan 0.000 0.461 82 R N 3.535 123.473 120.500 -0.937 0.000 2.533 82 R HA 0.609 4.948 4.340 -0.001 0.000 0.288 82 R C -1.136 174.686 176.300 -0.798 0.000 1.039 82 R CA -0.957 54.791 56.100 -0.587 0.000 0.909 82 R CB 1.623 31.706 30.300 -0.362 0.000 1.195 82 R HN 0.833 nan 8.270 nan 0.000 0.438 83 A N 2.135 124.748 122.820 -0.346 0.000 2.425 83 A HA 0.412 4.731 4.320 -0.001 0.000 0.249 83 A C -0.466 177.056 177.584 -0.103 0.000 1.084 83 A CA 0.362 52.308 52.037 -0.152 0.000 0.781 83 A CB 0.120 19.140 19.000 0.033 0.000 1.019 83 A HN 0.815 nan 8.150 nan 0.000 0.490 84 H N 0.161 119.107 119.070 -0.206 0.000 3.140 84 H HA 0.447 5.002 4.556 -0.001 0.000 0.336 84 H C -1.945 173.287 175.328 -0.160 0.000 1.142 84 H CA -0.488 55.436 56.048 -0.208 0.000 1.308 84 H CB 1.396 30.983 29.762 -0.291 0.000 1.970 84 H HN 0.586 nan 8.280 nan 0.000 0.521 85 D N 4.278 124.212 120.400 -0.776 0.000 2.412 85 D HA 0.169 4.808 4.640 -0.001 0.000 0.224 85 D C 1.548 177.354 176.300 -0.824 0.000 1.093 85 D CA -0.149 53.493 54.000 -0.598 0.000 0.850 85 D CB 1.236 41.865 40.800 -0.285 0.000 1.046 85 D HN 0.446 nan 8.370 nan 0.000 0.507 86 V N 2.132 121.695 119.914 -0.584 0.000 2.370 86 V HA -0.274 3.845 4.120 -0.001 0.000 0.252 86 V C 1.814 178.050 176.094 0.238 0.000 1.068 86 V CA 2.468 64.690 62.300 -0.129 0.000 1.061 86 V CB -1.863 29.940 31.823 -0.035 0.000 0.656 86 V HN 0.716 nan 8.190 nan 0.000 0.455 87 T N -2.009 112.609 114.554 0.107 0.000 3.023 87 T HA -0.022 4.327 4.350 -0.001 0.000 0.266 87 T C 0.746 175.586 174.700 0.233 0.000 1.093 87 T CA 0.844 63.100 62.100 0.259 0.000 1.129 87 T CB -0.529 68.444 68.868 0.175 0.000 0.899 87 T HN 0.628 nan 8.240 nan 0.000 0.491 88 D N 1.052 121.504 120.400 0.088 0.000 2.411 88 D HA 0.596 5.235 4.640 -0.001 0.000 0.225 88 D C 1.301 177.622 176.300 0.034 0.000 1.156 88 D CA -0.045 53.970 54.000 0.026 0.000 0.874 88 D CB 0.922 41.707 40.800 -0.025 0.000 1.034 88 D HN 0.145 nan 8.370 nan 0.000 0.502 89 A N 4.172 126.852 122.820 -0.233 0.000 1.948 89 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 89 A C 2.205 179.755 177.584 -0.056 0.000 1.177 89 A CA 1.972 53.698 52.037 -0.518 0.000 0.636 89 A CB -0.819 17.719 19.000 -0.771 0.000 0.815 89 A HN 0.686 nan 8.150 nan 0.000 0.449 90 A N 0.453 123.255 122.820 -0.029 0.000 1.892 90 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 90 A C 2.476 180.100 177.584 0.067 0.000 1.188 90 A CA 2.600 54.644 52.037 0.012 0.000 0.631 90 A CB -1.187 17.811 19.000 -0.003 0.000 0.822 90 A HN 1.202 nan 8.150 nan 0.000 0.447 91 S N -1.758 113.996 115.700 0.090 0.000 2.500 91 S HA -0.154 4.315 4.470 -0.001 0.000 0.239 91 S C 1.606 176.258 174.600 0.087 0.000 0.989 91 S CA 1.185 59.450 58.200 0.108 0.000 0.951 91 S CB -0.841 62.433 63.200 0.124 0.000 0.759 91 S HN 0.552 nan 8.310 nan 0.000 0.523 92 Y N 1.899 122.238 120.300 0.066 0.000 2.403 92 Y HA 0.095 4.644 4.550 -0.001 0.000 0.291 92 Y C 2.741 178.593 175.900 -0.080 0.000 1.143 92 Y CA 0.509 58.573 58.100 -0.061 0.000 1.257 92 Y CB -0.661 37.778 38.460 -0.036 0.000 0.984 92 Y HN 0.434 nan 8.280 nan 0.000 0.550 93 A N -0.680 122.187 122.820 0.078 0.000 1.969 93 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 93 A C 2.319 179.896 177.584 -0.011 0.000 1.169 93 A CA 1.679 53.733 52.037 0.029 0.000 0.635 93 A CB -0.993 18.019 19.000 0.020 0.000 0.810 93 A HN 0.241 nan 8.150 nan 0.000 0.445 94 V N -0.135 119.758 119.914 -0.035 0.000 2.358 94 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 94 V C 2.470 178.501 176.094 -0.106 0.000 1.047 94 V CA 1.696 63.959 62.300 -0.061 0.000 1.035 94 V CB -0.717 31.069 31.823 -0.062 0.000 0.658 94 V HN 0.580 nan 8.190 nan 0.000 0.452 95 L N 0.034 121.150 121.223 -0.178 0.000 1.976 95 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 95 L C 2.703 179.518 176.870 -0.092 0.000 1.071 95 L CA 2.274 56.978 54.840 -0.226 0.000 0.746 95 L CB -0.469 41.349 42.059 -0.402 0.000 0.890 95 L HN 0.341 nan 8.230 nan 0.000 0.432 96 K N 0.112 120.493 120.400 -0.032 0.000 2.089 96 K HA -0.314 4.005 4.320 -0.001 0.000 0.210 96 K C 1.942 178.547 176.600 0.008 0.000 1.048 96 K CA 2.268 58.568 56.287 0.022 0.000 0.926 96 K CB -0.142 32.382 32.500 0.040 0.000 0.714 96 K HN 0.330 nan 8.250 nan 0.000 0.448 97 E N -0.286 119.908 120.200 -0.011 0.000 2.031 97 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 97 E C 1.889 178.479 176.600 -0.017 0.000 0.994 97 E CA 1.141 57.534 56.400 -0.012 0.000 0.800 97 E CB -0.220 29.469 29.700 -0.018 0.000 0.752 97 E HN 0.454 nan 8.360 nan 0.000 0.447 98 A N 1.144 123.943 122.820 -0.035 0.000 1.892 98 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 98 A C 2.196 179.773 177.584 -0.013 0.000 1.188 98 A CA 1.759 53.776 52.037 -0.034 0.000 0.631 98 A CB -0.866 18.092 19.000 -0.070 0.000 0.822 98 A HN 0.376 nan 8.150 nan 0.000 0.447 99 I N -0.542 120.025 120.570 -0.005 0.000 2.118 99 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 99 I C 2.566 178.700 176.117 0.028 0.000 1.070 99 I CA 2.091 63.406 61.300 0.025 0.000 1.327 99 I CB -0.519 37.523 38.000 0.071 0.000 1.034 99 I HN 0.446 nan 8.210 nan 0.000 0.405 100 E N 0.320 120.535 120.200 0.023 0.000 2.110 100 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 100 E C 2.099 178.702 176.600 0.005 0.000 0.988 100 E CA 1.191 57.601 56.400 0.017 0.000 0.804 100 E CB -0.078 29.630 29.700 0.013 0.000 0.745 100 E HN 0.510 nan 8.360 nan 0.000 0.458 101 E N 0.526 120.725 120.200 -0.002 0.000 2.031 101 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 101 E C 2.179 178.774 176.600 -0.009 0.000 0.994 101 E CA 0.946 57.337 56.400 -0.016 0.000 0.800 101 E CB -0.158 29.530 29.700 -0.020 0.000 0.752 101 E HN 0.244 nan 8.360 nan 0.000 0.447 102 A N 1.462 124.299 122.820 0.029 0.000 1.940 102 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 102 A C 2.370 180.031 177.584 0.127 0.000 1.176 102 A CA 1.863 53.963 52.037 0.105 0.000 0.631 102 A CB -0.692 18.376 19.000 0.114 0.000 0.814 102 A HN 0.314 nan 8.150 nan 0.000 0.446 103 A N 0.038 122.897 122.820 0.064 0.000 1.877 103 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 103 A C 1.788 179.384 177.584 0.020 0.000 1.186 103 A CA 1.845 53.913 52.037 0.051 0.000 0.620 103 A CB -0.547 18.469 19.000 0.027 0.000 0.822 103 A HN 0.505 nan 8.150 nan 0.000 0.443 104 D N -0.830 119.562 120.400 -0.013 0.000 2.183 104 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 104 D C 1.869 178.105 176.300 -0.106 0.000 0.969 104 D CA 1.259 55.230 54.000 -0.048 0.000 0.842 104 D CB -0.169 40.605 40.800 -0.044 0.000 0.957 104 D HN 0.596 nan 8.370 nan 0.000 0.484 105 K N -0.128 120.183 120.400 -0.148 0.000 2.155 105 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 105 K C 1.082 177.376 176.600 -0.509 0.000 1.052 105 K CA 0.787 56.872 56.287 -0.337 0.000 0.948 105 K CB 0.051 32.299 32.500 -0.419 0.000 0.728 105 K HN 0.009 nan 8.250 nan 0.000 0.448 106 F N 0.860 120.720 119.950 -0.149 0.000 2.678 106 F HA 0.143 4.669 4.527 -0.001 0.000 0.305 106 F C -0.238 175.362 175.800 -0.334 0.000 1.090 106 F CA -0.279 57.602 58.000 -0.198 0.000 1.272 106 F CB 0.397 39.313 39.000 -0.140 0.000 1.060 106 F HN 0.059 nan 8.300 nan 0.000 0.576 107 D N 1.870 122.191 120.400 -0.131 0.000 2.828 107 D HA -0.225 4.414 4.640 -0.001 0.000 0.241 107 D C -0.609 175.638 176.300 -0.089 0.000 1.142 107 D CA 0.463 54.358 54.000 -0.176 0.000 0.755 107 D CB -1.109 39.500 40.800 -0.319 0.000 1.014 107 D HN 0.289 nan 8.370 nan 0.000 0.420 108 I N 1.213 121.797 120.570 0.024 0.000 2.355 108 I HA 0.229 4.399 4.170 -0.001 0.000 0.288 108 I C 0.395 176.540 176.117 0.045 0.000 0.999 108 I CA -0.849 60.501 61.300 0.082 0.000 1.163 108 I CB 1.549 39.597 38.000 0.080 0.000 1.316 108 I HN -0.015 nan 8.210 nan 0.000 0.454 109 D N 6.018 126.450 120.400 0.052 0.000 2.494 109 D HA 0.470 5.109 4.640 -0.001 0.000 0.217 109 D C 0.742 177.021 176.300 -0.036 0.000 1.153 109 D CA 0.849 54.859 54.000 0.017 0.000 0.954 109 D CB 0.337 41.160 40.800 0.037 0.000 1.034 109 D HN 0.779 nan 8.370 nan 0.000 0.518 110 G N 3.449 112.217 108.800 -0.053 0.000 2.509 110 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.259 110 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.259 110 G C -0.126 174.631 174.900 -0.238 0.000 1.169 110 G CA -0.312 44.721 45.100 -0.111 0.000 0.953 110 G HN 0.748 nan 8.290 nan 0.000 0.563 111 N N 0.194 118.606 118.700 -0.481 0.000 2.641 111 N HA -0.144 4.595 4.740 -0.001 0.000 0.267 111 N C 0.117 175.266 175.510 -0.600 0.000 1.087 111 N CA 1.768 54.184 53.050 -1.056 0.000 0.731 111 N CB -0.688 37.270 38.487 -0.882 0.000 0.886 111 N HN 0.868 nan 8.380 nan 0.000 0.547 112 R N 0.671 120.921 120.500 -0.417 0.000 2.393 112 R HA 0.626 4.966 4.340 -0.001 0.000 0.310 112 R C 0.299 176.320 176.300 -0.465 0.000 0.968 112 R CA -0.573 55.285 56.100 -0.404 0.000 0.867 112 R CB 1.545 31.594 30.300 -0.417 0.000 1.124 112 R HN 0.235 nan 8.270 nan 0.000 0.450 113 I N 3.446 123.694 120.570 -0.536 0.000 2.406 113 I HA 0.325 4.494 4.170 -0.001 0.000 0.290 113 I C -0.953 174.780 176.117 -0.640 0.000 0.999 113 I CA -0.684 60.350 61.300 -0.443 0.000 1.124 113 I CB 1.241 39.102 38.000 -0.232 0.000 1.289 113 I HN 0.390 nan 8.210 nan 0.000 0.441 114 F N 6.124 126.084 119.950 0.016 0.000 2.375 114 F HA 0.308 4.834 4.527 -0.001 0.000 0.361 114 F C -0.370 175.491 175.800 0.101 0.000 1.117 114 F CA -0.750 57.328 58.000 0.130 0.000 1.037 114 F CB 0.703 39.840 39.000 0.228 0.000 1.192 114 F HN 0.287 nan 8.300 nan 0.000 0.452 115 Y N 4.497 124.885 120.300 0.146 0.000 2.404 115 Y HA 0.449 4.999 4.550 -0.001 0.000 0.344 115 Y C -0.134 175.990 175.900 0.372 0.000 0.970 115 Y CA -1.186 56.999 58.100 0.141 0.000 1.180 115 Y CB 0.878 39.322 38.460 -0.027 0.000 1.138 115 Y HN 0.500 nan 8.280 nan 0.000 0.510 116 M N 5.015 124.853 119.600 0.398 0.000 2.664 116 M HA 0.111 4.591 4.480 -0.001 0.000 0.332 116 M C 0.427 177.059 176.300 0.553 0.000 1.354 116 M CA 0.039 55.576 55.300 0.395 0.000 1.399 116 M CB 0.448 33.015 32.600 -0.054 0.000 1.224 116 M HN 0.552 nan 8.290 nan 0.000 0.479 117 S N 3.336 119.446 115.700 0.684 0.000 2.979 117 S HA 0.408 4.878 4.470 -0.001 0.000 0.210 117 S C -0.252 174.635 174.600 0.478 0.000 1.364 117 S CA -0.701 57.841 58.200 0.570 0.000 1.208 117 S CB -0.445 62.996 63.200 0.402 0.000 1.167 117 S HN 0.541 nan 8.310 nan 0.000 0.519 118 V N -0.691 119.574 119.914 0.586 0.000 3.164 118 V HA 0.960 5.080 4.120 -0.001 0.000 0.313 118 V C 0.272 176.574 176.094 0.348 0.000 1.188 118 V CA -1.247 61.325 62.300 0.452 0.000 1.058 118 V CB 0.731 32.822 31.823 0.447 0.000 1.110 118 V HN 0.382 nan 8.190 nan 0.000 0.453 119 A N 0.813 123.808 122.820 0.292 0.000 2.531 119 A HA 0.465 4.785 4.320 -0.001 0.000 0.236 119 A C -1.243 176.078 177.584 -0.439 0.000 1.062 119 A CA -0.234 51.822 52.037 0.031 0.000 0.760 119 A CB -0.588 18.454 19.000 0.069 0.000 0.995 119 A HN 0.852 nan 8.150 nan 0.000 0.501 120 P HA -0.264 nan 4.420 nan 0.000 0.216 120 P C 1.400 178.220 177.300 -0.801 0.000 1.153 120 P CA 1.933 64.361 63.100 -1.120 0.000 0.858 120 P CB -0.096 31.402 31.700 -0.336 0.000 0.789 121 R N -1.196 118.941 120.500 -0.605 0.000 2.154 121 R HA -0.158 4.181 4.340 -0.001 0.000 0.248 121 R C 1.510 177.493 176.300 -0.530 0.000 1.155 121 R CA 1.690 57.444 56.100 -0.576 0.000 0.979 121 R CB -1.642 28.224 30.300 -0.725 0.000 0.869 121 R HN 0.203 nan 8.270 nan 0.000 0.452 122 F N 0.029 119.862 119.950 -0.195 0.000 2.664 122 F HA 0.182 4.708 4.527 -0.001 0.000 0.296 122 F C 1.633 177.468 175.800 0.059 0.000 1.125 122 F CA -0.377 57.592 58.000 -0.051 0.000 1.444 122 F CB -0.281 38.727 39.000 0.013 0.000 1.114 122 F HN -0.201 nan 8.300 nan 0.000 0.576 123 F N 1.052 121.080 119.950 0.131 0.000 2.065 123 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 123 F C 2.643 178.441 175.800 -0.004 0.000 1.112 123 F CA 0.983 59.015 58.000 0.054 0.000 1.212 123 F CB -1.621 37.408 39.000 0.048 0.000 0.975 123 F HN 0.049 nan 8.300 nan 0.000 0.476 124 G N -0.606 108.295 108.800 0.169 0.000 2.491 124 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 124 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 124 G C 1.712 176.590 174.900 -0.037 0.000 1.180 124 G CA 1.854 46.977 45.100 0.038 0.000 0.774 124 G HN 0.361 nan 8.290 nan 0.000 0.562 125 T N 1.511 116.043 114.554 -0.037 0.000 2.635 125 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 125 T C 2.389 176.985 174.700 -0.174 0.000 1.040 125 T CA 1.397 63.402 62.100 -0.159 0.000 1.156 125 T CB -0.279 68.609 68.868 0.034 0.000 0.863 125 T HN 0.266 nan 8.240 nan 0.000 0.430 126 I N 1.374 121.967 120.570 0.039 0.000 2.208 126 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 126 I C 2.906 178.984 176.117 -0.065 0.000 1.097 126 I CA 1.164 62.482 61.300 0.030 0.000 1.363 126 I CB -0.567 37.349 38.000 -0.141 0.000 1.051 126 I HN 0.226 nan 8.210 nan 0.000 0.413 127 A N 1.012 123.814 122.820 -0.032 0.000 1.851 127 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 127 A C 2.322 179.911 177.584 0.009 0.000 1.195 127 A CA 1.917 54.008 52.037 0.091 0.000 0.622 127 A CB -0.614 18.483 19.000 0.161 0.000 0.831 127 A HN 0.292 nan 8.150 nan 0.000 0.444 128 K N -1.399 118.917 120.400 -0.139 0.000 2.034 128 K HA -0.223 4.097 4.320 -0.001 0.000 0.214 128 K C 1.908 178.376 176.600 -0.221 0.000 1.051 128 K CA 2.110 58.255 56.287 -0.238 0.000 0.931 128 K CB -0.510 31.765 32.500 -0.374 0.000 0.715 128 K HN 0.576 nan 8.250 nan 0.000 0.446 129 Y N 0.966 121.099 120.300 -0.278 0.000 2.333 129 Y HA -0.112 4.437 4.550 -0.001 0.000 0.290 129 Y C 2.001 177.645 175.900 -0.427 0.000 1.144 129 Y CA 0.579 58.371 58.100 -0.514 0.000 1.228 129 Y CB -0.597 37.172 38.460 -1.152 0.000 0.985 129 Y HN 0.039 nan 8.280 nan 0.000 0.542 130 L N -0.283 120.864 121.223 -0.127 0.000 2.131 130 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 130 L C 2.544 179.353 176.870 -0.102 0.000 1.092 130 L CA 1.596 56.369 54.840 -0.112 0.000 0.759 130 L CB -0.325 41.654 42.059 -0.134 0.000 0.903 130 L HN 0.147 nan 8.230 nan 0.000 0.435 131 K N -0.783 119.533 120.400 -0.139 0.000 2.078 131 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 131 K C 2.383 178.919 176.600 -0.106 0.000 1.043 131 K CA 1.090 57.273 56.287 -0.175 0.000 0.960 131 K CB 0.048 32.373 32.500 -0.291 0.000 0.761 131 K HN 0.038 nan 8.250 nan 0.000 0.448 132 S N 1.298 116.948 115.700 -0.085 0.000 2.392 132 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 132 S C 1.197 175.773 174.600 -0.040 0.000 1.041 132 S CA 1.629 59.807 58.200 -0.037 0.000 1.100 132 S CB -0.350 62.879 63.200 0.049 0.000 1.029 132 S HN 0.330 nan 8.310 nan 0.000 0.424 133 E N 0.982 121.146 120.200 -0.059 0.000 2.382 133 E HA 0.176 4.525 4.350 -0.001 0.000 0.190 133 E C 1.056 177.652 176.600 -0.007 0.000 1.125 133 E CA 0.536 56.909 56.400 -0.044 0.000 0.929 133 E CB -1.251 28.416 29.700 -0.057 0.000 1.053 133 E HN 0.675 nan 8.360 nan 0.000 0.475 134 G N 1.584 110.374 108.800 -0.016 0.000 2.393 134 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.299 134 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.299 134 G C 0.557 175.477 174.900 0.033 0.000 0.990 134 G CA 0.317 45.419 45.100 0.002 0.000 1.118 134 G HN 0.309 nan 8.290 nan 0.000 0.513 135 L N -0.784 120.461 121.223 0.037 0.000 2.477 135 L HA 0.351 4.690 4.340 -0.001 0.000 0.220 135 L C 1.842 178.818 176.870 0.177 0.000 1.106 135 L CA 0.439 55.331 54.840 0.087 0.000 0.851 135 L CB 0.082 42.168 42.059 0.045 0.000 0.994 135 L HN 0.422 nan 8.230 nan 0.000 0.462 136 L N 0.607 121.914 121.223 0.139 0.000 2.462 136 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 136 L C 0.939 177.914 176.870 0.176 0.000 1.166 136 L CA -0.469 54.513 54.840 0.236 0.000 0.880 136 L CB 0.257 42.408 42.059 0.154 0.000 1.142 136 L HN 0.084 nan 8.230 nan 0.000 0.473 137 A N 2.532 125.465 122.820 0.188 0.000 2.507 137 A HA -0.061 4.259 4.320 -0.001 0.000 0.235 137 A C 0.857 178.478 177.584 0.060 0.000 1.070 137 A CA 0.125 52.216 52.037 0.091 0.000 0.768 137 A CB 0.192 19.210 19.000 0.030 0.000 1.011 137 A HN 0.905 nan 8.150 nan 0.000 0.502 138 D N -0.187 120.234 120.400 0.036 0.000 2.107 138 D HA -0.024 4.615 4.640 -0.001 0.000 0.204 138 D C 1.166 177.479 176.300 0.021 0.000 0.978 138 D CA 1.901 55.918 54.000 0.027 0.000 0.852 138 D CB -0.042 40.770 40.800 0.020 0.000 1.008 138 D HN 0.718 nan 8.370 nan 0.000 0.458 139 T N -2.528 112.031 114.554 0.009 0.000 2.912 139 T HA 0.619 4.968 4.350 -0.001 0.000 0.280 139 T C 0.880 175.564 174.700 -0.027 0.000 0.989 139 T CA -0.388 61.714 62.100 0.003 0.000 0.995 139 T CB 1.289 70.159 68.868 0.004 0.000 1.077 139 T HN 0.470 nan 8.240 nan 0.000 0.531 140 G N 0.552 109.338 108.800 -0.023 0.000 2.642 140 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.231 140 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.231 140 G C -0.605 174.277 174.900 -0.031 0.000 1.338 140 G CA -0.038 45.014 45.100 -0.082 0.000 0.883 140 G HN 1.530 nan 8.290 nan 0.000 0.570 141 Y N -0.175 120.150 120.300 0.042 0.000 2.519 141 Y HA 0.825 5.374 4.550 -0.001 0.000 0.324 141 Y C 0.211 176.145 175.900 0.056 0.000 1.214 141 Y CA -1.520 56.612 58.100 0.053 0.000 1.260 141 Y CB 1.189 39.674 38.460 0.042 0.000 1.311 141 Y HN 0.549 nan 8.280 nan 0.000 0.505 142 N N 1.818 120.739 118.700 0.369 0.000 2.480 142 N HA 0.401 5.140 4.740 -0.001 0.000 0.289 142 N C -1.480 174.234 175.510 0.339 0.000 1.073 142 N CA -0.762 52.488 53.050 0.333 0.000 0.885 142 N CB 2.112 40.841 38.487 0.404 0.000 1.421 142 N HN 0.679 nan 8.380 nan 0.000 0.503 143 R N 1.180 121.810 120.500 0.216 0.000 2.686 143 R HA 0.546 4.886 4.340 -0.001 0.000 0.283 143 R C -1.007 175.295 176.300 0.002 0.000 0.978 143 R CA -0.891 55.264 56.100 0.093 0.000 0.897 143 R CB 1.954 32.209 30.300 -0.076 0.000 1.192 143 R HN 0.225 nan 8.270 nan 0.000 0.457 144 L N 3.051 124.236 121.223 -0.062 0.000 2.296 144 L HA 0.469 4.808 4.340 -0.001 0.000 0.286 144 L C -0.361 176.416 176.870 -0.154 0.000 1.023 144 L CA 0.051 54.806 54.840 -0.141 0.000 0.812 144 L CB 1.628 43.456 42.059 -0.384 0.000 1.223 144 L HN 0.518 nan 8.230 nan 0.000 0.421 145 M N 5.468 124.919 119.600 -0.249 0.000 2.055 145 M HA 0.376 4.855 4.480 -0.001 0.000 0.346 145 M C -0.973 175.067 176.300 -0.434 0.000 1.074 145 M CA -0.629 54.436 55.300 -0.390 0.000 1.009 145 M CB 0.863 33.031 32.600 -0.721 0.000 1.423 145 M HN 0.318 nan 8.290 nan 0.000 0.410 146 I N 2.394 122.784 120.570 -0.300 0.000 2.322 146 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 146 I C 1.297 177.316 176.117 -0.163 0.000 1.060 146 I CA 0.119 61.185 61.300 -0.391 0.000 1.309 146 I CB 0.759 38.539 38.000 -0.367 0.000 1.415 146 I HN 0.570 nan 8.210 nan 0.000 0.492 147 E N 4.886 125.039 120.200 -0.078 0.000 2.031 147 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 147 E C 0.398 177.214 176.600 0.360 0.000 0.994 147 E CA 1.733 58.295 56.400 0.270 0.000 0.800 147 E CB 0.285 30.265 29.700 0.466 0.000 0.752 147 E HN 0.228 nan 8.360 nan 0.000 0.447 148 K N 0.992 121.677 120.400 0.476 0.000 2.724 148 K HA 0.183 4.503 4.320 -0.001 0.000 0.198 148 K C -2.116 174.803 176.600 0.532 0.000 1.099 148 K CA -1.613 54.995 56.287 0.534 0.000 1.025 148 K CB 1.030 33.853 32.500 0.538 0.000 1.509 148 K HN 0.176 nan 8.250 nan 0.000 0.564 149 P HA -0.190 nan 4.420 nan 0.000 0.217 149 P C 1.021 178.514 177.300 0.321 0.000 1.148 149 P CA 1.271 64.531 63.100 0.268 0.000 0.834 149 P CB 0.085 31.865 31.700 0.134 0.000 0.783 150 F N -0.061 120.101 119.950 0.355 0.000 2.407 150 F HA 0.139 4.665 4.527 -0.001 0.000 0.299 150 F C 2.082 178.282 175.800 0.667 0.000 1.097 150 F CA 1.340 59.653 58.000 0.520 0.000 1.422 150 F CB -0.967 38.159 39.000 0.210 0.000 1.067 150 F HN 0.104 nan 8.300 nan 0.000 0.539 151 G N 0.306 109.476 108.800 0.617 0.000 2.601 151 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.252 151 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.252 151 G C 0.774 175.959 174.900 0.476 0.000 1.294 151 G CA 0.348 45.706 45.100 0.431 0.000 0.912 151 G HN 0.367 nan 8.290 nan 0.000 0.574 152 T N -2.294 112.445 114.554 0.309 0.000 3.054 152 T HA 0.597 4.946 4.350 -0.001 0.000 0.255 152 T C 0.688 175.542 174.700 0.257 0.000 1.035 152 T CA 1.352 63.638 62.100 0.311 0.000 0.941 152 T CB -0.144 68.820 68.868 0.161 0.000 1.026 152 T HN 2.356 nan 8.240 nan 0.000 0.533 153 S N -0.725 114.949 115.700 -0.043 0.000 2.597 153 S HA 0.352 4.821 4.470 -0.001 0.000 0.274 153 S C -0.024 173.900 174.600 -1.126 0.000 1.132 153 S CA -0.846 56.936 58.200 -0.696 0.000 0.835 153 S CB 0.626 63.657 63.200 -0.283 0.000 1.092 153 S HN -0.082 nan 8.310 nan 0.000 0.457 154 Y N 1.995 121.281 120.300 -1.690 0.000 2.102 154 Y HA -0.165 4.384 4.550 -0.001 0.000 0.280 154 Y C 1.623 177.236 175.900 -0.479 0.000 1.178 154 Y CA 2.570 59.996 58.100 -1.124 0.000 1.146 154 Y CB -0.869 37.252 38.460 -0.566 0.000 0.968 154 Y HN 0.828 nan 8.280 nan 0.000 0.504 155 D N -0.807 119.359 120.400 -0.390 0.000 2.103 155 D HA -0.191 4.448 4.640 -0.001 0.000 0.190 155 D C 2.278 178.433 176.300 -0.241 0.000 0.997 155 D CA 2.776 56.579 54.000 -0.329 0.000 0.833 155 D CB -0.907 39.761 40.800 -0.221 0.000 0.961 155 D HN 0.536 nan 8.370 nan 0.000 0.447 156 T N -0.547 113.894 114.554 -0.187 0.000 2.788 156 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 156 T C 2.100 176.763 174.700 -0.061 0.000 1.044 156 T CA 1.552 63.585 62.100 -0.112 0.000 1.139 156 T CB -0.464 68.359 68.868 -0.075 0.000 0.867 156 T HN 0.157 nan 8.240 nan 0.000 0.454 157 A N 2.223 125.020 122.820 -0.038 0.000 1.865 157 A HA 0.229 4.548 4.320 -0.001 0.000 0.217 157 A C 2.853 180.496 177.584 0.098 0.000 1.191 157 A CA 2.104 54.230 52.037 0.148 0.000 0.623 157 A CB -1.488 17.660 19.000 0.246 0.000 0.826 157 A HN 0.710 nan 8.150 nan 0.000 0.444 158 A N -0.568 122.260 122.820 0.013 0.000 1.902 158 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 158 A C 2.042 179.458 177.584 -0.280 0.000 1.181 158 A CA 1.899 53.838 52.037 -0.162 0.000 0.623 158 A CB -0.614 18.224 19.000 -0.271 0.000 0.818 158 A HN 0.689 nan 8.150 nan 0.000 0.443 159 E N -0.334 119.745 120.200 -0.200 0.000 2.038 159 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 159 E C 1.992 178.494 176.600 -0.163 0.000 1.000 159 E CA 1.290 57.587 56.400 -0.171 0.000 0.803 159 E CB -0.220 29.401 29.700 -0.133 0.000 0.750 159 E HN 0.518 nan 8.360 nan 0.000 0.448 160 L N 1.069 122.220 121.223 -0.120 0.000 2.042 160 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 160 L C 2.554 179.319 176.870 -0.174 0.000 1.076 160 L CA 2.179 56.972 54.840 -0.078 0.000 0.749 160 L CB -0.721 41.360 42.059 0.036 0.000 0.893 160 L HN 0.296 nan 8.230 nan 0.000 0.432 161 Q N 0.627 120.216 119.800 -0.351 0.000 2.096 161 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 161 Q C 1.910 177.662 176.000 -0.414 0.000 0.982 161 Q CA 2.215 57.670 55.803 -0.580 0.000 0.850 161 Q CB -0.281 27.614 28.738 -1.405 0.000 0.901 161 Q HN 0.474 nan 8.270 nan 0.000 0.422 162 N N 0.581 119.072 118.700 -0.348 0.000 2.043 162 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 162 N C 1.232 176.645 175.510 -0.161 0.000 1.037 162 N CA 1.623 54.530 53.050 -0.237 0.000 0.851 162 N CB -0.491 37.879 38.487 -0.196 0.000 1.027 162 N HN 0.382 nan 8.380 nan 0.000 0.422 163 D N 0.836 121.156 120.400 -0.132 0.000 2.104 163 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 163 D C 2.209 178.490 176.300 -0.032 0.000 0.994 163 D CA 0.646 54.596 54.000 -0.083 0.000 0.830 163 D CB -0.438 40.323 40.800 -0.065 0.000 0.959 163 D HN 0.265 nan 8.370 nan 0.000 0.452 164 L N 0.905 122.115 121.223 -0.022 0.000 2.046 164 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 164 L C 2.388 179.308 176.870 0.082 0.000 1.077 164 L CA 1.364 56.255 54.840 0.084 0.000 0.747 164 L CB -0.588 41.459 42.059 -0.019 0.000 0.896 164 L HN 0.174 nan 8.230 nan 0.000 0.432 165 E N -1.055 119.117 120.200 -0.046 0.000 2.435 165 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 165 E C 1.311 177.881 176.600 -0.049 0.000 1.029 165 E CA 0.468 56.839 56.400 -0.047 0.000 0.865 165 E CB -0.181 29.455 29.700 -0.107 0.000 0.833 165 E HN 0.404 nan 8.360 nan 0.000 0.510 166 N N 0.281 118.942 118.700 -0.065 0.000 2.412 166 N HA 0.115 4.854 4.740 -0.001 0.000 0.184 166 N C 0.871 176.312 175.510 -0.115 0.000 1.101 166 N CA 0.860 53.859 53.050 -0.084 0.000 0.881 166 N CB 0.997 39.430 38.487 -0.091 0.000 0.969 166 N HN 0.345 nan 8.380 nan 0.000 0.459 167 A N -1.154 121.586 122.820 -0.135 0.000 2.141 167 A HA 0.360 4.679 4.320 -0.001 0.000 0.201 167 A C 0.111 177.363 177.584 -0.553 0.000 1.344 167 A CA 0.030 51.861 52.037 -0.342 0.000 0.971 167 A CB 0.426 19.183 19.000 -0.405 0.000 1.035 167 A HN 0.050 nan 8.150 nan 0.000 0.480 168 F N -0.037 119.886 119.950 -0.044 0.000 2.598 168 F HA 0.462 4.988 4.527 -0.001 0.000 0.327 168 F C -0.140 175.640 175.800 -0.033 0.000 1.057 168 F CA -1.123 56.864 58.000 -0.022 0.000 0.957 168 F CB 1.064 40.055 39.000 -0.015 0.000 1.278 168 F HN -0.021 nan 8.300 nan 0.000 0.484 169 D N 0.787 121.309 120.400 0.204 0.000 2.210 169 D HA 0.056 4.696 4.640 -0.001 0.000 0.249 169 D C 0.310 176.647 176.300 0.061 0.000 1.062 169 D CA 0.034 54.089 54.000 0.091 0.000 0.891 169 D CB 1.712 42.558 40.800 0.077 0.000 1.186 169 D HN 0.700 nan 8.370 nan 0.000 0.432 170 D N 1.430 121.831 120.400 0.002 0.000 2.182 170 D HA -0.221 4.419 4.640 -0.001 0.000 0.201 170 D C 1.636 177.864 176.300 -0.120 0.000 0.986 170 D CA 0.999 54.967 54.000 -0.054 0.000 0.847 170 D CB 0.099 40.866 40.800 -0.054 0.000 0.942 170 D HN 0.496 nan 8.370 nan 0.000 0.467 171 N N 0.250 118.897 118.700 -0.090 0.000 2.571 171 N HA -0.148 4.592 4.740 -0.001 0.000 0.189 171 N C 0.712 176.145 175.510 -0.129 0.000 1.154 171 N CA 0.545 53.511 53.050 -0.140 0.000 0.907 171 N CB -0.028 38.422 38.487 -0.061 0.000 0.977 171 N HN 0.423 nan 8.380 nan 0.000 0.449 172 Q N -0.065 119.702 119.800 -0.056 0.000 2.281 172 Q HA 0.324 4.664 4.340 -0.001 0.000 0.215 172 Q C -0.111 175.889 176.000 0.002 0.000 0.867 172 Q CA -0.084 55.770 55.803 0.085 0.000 0.940 172 Q CB 0.942 29.781 28.738 0.167 0.000 1.111 172 Q HN 0.335 nan 8.270 nan 0.000 0.513 173 L N 1.110 122.184 121.223 -0.248 0.000 2.276 173 L HA 0.367 4.707 4.340 -0.001 0.000 0.286 173 L C -0.805 175.722 176.870 -0.573 0.000 1.061 173 L CA -0.414 54.256 54.840 -0.282 0.000 0.807 173 L CB 0.589 42.511 42.059 -0.228 0.000 1.177 173 L HN -0.005 nan 8.230 nan 0.000 0.429 174 F N 2.383 122.116 119.950 -0.363 0.000 2.552 174 F HA 0.397 4.924 4.527 -0.001 0.000 0.369 174 F C 0.256 175.918 175.800 -0.230 0.000 1.112 174 F CA -0.687 56.991 58.000 -0.538 0.000 1.129 174 F CB 0.791 39.221 39.000 -0.951 0.000 1.360 174 F HN 0.319 nan 8.300 nan 0.000 0.473 175 R N 3.484 124.014 120.500 0.051 0.000 2.288 175 R HA 0.426 4.765 4.340 -0.001 0.000 0.330 175 R C -0.206 176.312 176.300 0.363 0.000 1.069 175 R CA -0.191 55.996 56.100 0.146 0.000 0.941 175 R CB 0.668 31.019 30.300 0.084 0.000 0.998 175 R HN 0.540 nan 8.270 nan 0.000 0.452 176 I N 1.983 122.753 120.570 0.334 0.000 2.581 176 I HA 0.091 4.261 4.170 -0.001 0.000 0.288 176 I C 0.343 176.658 176.117 0.329 0.000 1.047 176 I CA 0.213 61.737 61.300 0.373 0.000 1.374 176 I CB 0.854 39.063 38.000 0.349 0.000 1.423 176 I HN 0.537 nan 8.210 nan 0.000 0.549 177 D N 3.871 124.439 120.400 0.279 0.000 2.333 177 D HA 0.016 4.655 4.640 -0.001 0.000 0.225 177 D C 0.810 177.246 176.300 0.226 0.000 1.345 177 D CA -0.359 53.840 54.000 0.330 0.000 0.971 177 D CB 0.701 41.682 40.800 0.300 0.000 1.451 177 D HN 0.695 nan 8.370 nan 0.000 0.561 178 H N 2.527 121.690 119.070 0.155 0.000 2.489 178 H HA -0.167 4.388 4.556 -0.001 0.000 0.295 178 H C 0.462 175.744 175.328 -0.075 0.000 1.082 178 H CA 1.002 56.989 56.048 -0.103 0.000 1.295 178 H CB -0.137 29.463 29.762 -0.270 0.000 1.380 178 H HN 0.416 nan 8.280 nan 0.000 0.548 179 Y N 0.683 120.707 120.300 -0.461 0.000 2.274 179 Y HA -0.105 4.445 4.550 -0.001 0.000 0.290 179 Y C 2.501 178.344 175.900 -0.095 0.000 1.145 179 Y CA 0.616 58.528 58.100 -0.312 0.000 1.203 179 Y CB -0.174 38.126 38.460 -0.267 0.000 0.984 179 Y HN 0.177 nan 8.280 nan 0.000 0.533 180 L N -0.926 120.361 121.223 0.107 0.000 2.362 180 L HA -0.055 4.285 4.340 -0.001 0.000 0.219 180 L C 2.325 179.188 176.870 -0.012 0.000 1.134 180 L CA 1.645 56.548 54.840 0.105 0.000 0.807 180 L CB -1.404 40.697 42.059 0.070 0.000 0.927 180 L HN 0.227 nan 8.230 nan 0.000 0.447 181 G N -1.493 107.254 108.800 -0.087 0.000 2.880 181 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.209 181 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.209 181 G C 0.781 175.625 174.900 -0.094 0.000 1.157 181 G CA -0.295 44.735 45.100 -0.117 0.000 0.779 181 G HN 0.248 nan 8.290 nan 0.000 0.539 182 K N 0.838 121.176 120.400 -0.104 0.000 2.379 182 K HA 0.137 4.457 4.320 -0.001 0.000 0.284 182 K C 1.083 177.640 176.600 -0.071 0.000 1.044 182 K CA -0.188 56.036 56.287 -0.104 0.000 0.974 182 K CB 1.486 33.890 32.500 -0.161 0.000 0.962 182 K HN 0.013 nan 8.250 nan 0.000 0.474 183 E N 3.309 123.480 120.200 -0.049 0.000 2.086 183 E HA -0.248 4.101 4.350 -0.001 0.000 0.200 183 E C 1.364 177.936 176.600 -0.048 0.000 1.012 183 E CA 1.948 58.326 56.400 -0.036 0.000 0.812 183 E CB 0.094 29.792 29.700 -0.004 0.000 0.743 183 E HN 0.551 nan 8.360 nan 0.000 0.453 184 M N -0.401 119.180 119.600 -0.032 0.000 2.229 184 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 184 M C 2.196 178.448 176.300 -0.080 0.000 1.063 184 M CA 0.766 56.047 55.300 -0.031 0.000 1.114 184 M CB -0.567 32.037 32.600 0.007 0.000 1.387 184 M HN 0.092 nan 8.290 nan 0.000 0.420 185 V N 0.334 120.197 119.914 -0.085 0.000 2.515 185 V HA -0.234 3.885 4.120 -0.001 0.000 0.250 185 V C 2.136 178.038 176.094 -0.320 0.000 1.058 185 V CA 1.387 63.614 62.300 -0.120 0.000 1.064 185 V CB -0.703 31.110 31.823 -0.016 0.000 0.675 185 V HN 0.537 nan 8.190 nan 0.000 0.461 186 Q N -0.436 119.202 119.800 -0.270 0.000 2.472 186 Q HA -0.033 4.306 4.340 -0.001 0.000 0.208 186 Q C 1.709 177.511 176.000 -0.330 0.000 0.958 186 Q CA 0.418 56.004 55.803 -0.361 0.000 0.932 186 Q CB -0.147 28.482 28.738 -0.182 0.000 1.007 186 Q HN 0.652 nan 8.270 nan 0.000 0.508 187 N N 0.561 119.107 118.700 -0.257 0.000 2.416 187 N HA 0.022 4.761 4.740 -0.001 0.000 0.177 187 N C 1.696 177.048 175.510 -0.264 0.000 1.036 187 N CA 0.386 53.303 53.050 -0.222 0.000 0.901 187 N CB 0.245 38.634 38.487 -0.163 0.000 0.976 187 N HN 0.268 nan 8.380 nan 0.000 0.444 188 I N 1.552 121.939 120.570 -0.305 0.000 2.118 188 I HA -0.309 3.860 4.170 -0.001 0.000 0.241 188 I C 2.474 178.368 176.117 -0.372 0.000 1.070 188 I CA 1.378 62.509 61.300 -0.282 0.000 1.327 188 I CB -0.361 37.515 38.000 -0.206 0.000 1.034 188 I HN 0.061 nan 8.210 nan 0.000 0.405 189 A N 0.531 123.114 122.820 -0.396 0.000 1.933 189 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 189 A C 2.536 179.977 177.584 -0.238 0.000 1.175 189 A CA 1.807 53.712 52.037 -0.220 0.000 0.628 189 A CB -0.813 18.283 19.000 0.161 0.000 0.814 189 A HN 0.463 nan 8.150 nan 0.000 0.444 190 A N -0.380 122.287 122.820 -0.255 0.000 1.877 190 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 190 A C 2.051 179.505 177.584 -0.217 0.000 1.186 190 A CA 1.619 53.516 52.037 -0.233 0.000 0.620 190 A CB -0.512 18.362 19.000 -0.211 0.000 0.822 190 A HN 0.378 nan 8.150 nan 0.000 0.443 191 L N -0.261 120.817 121.223 -0.241 0.000 1.994 191 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 191 L C 2.609 179.349 176.870 -0.216 0.000 1.071 191 L CA 2.322 57.047 54.840 -0.191 0.000 0.745 191 L CB -1.325 40.610 42.059 -0.207 0.000 0.892 191 L HN 0.584 nan 8.230 nan 0.000 0.431 192 R N -0.819 119.370 120.500 -0.518 0.000 2.064 192 R HA -0.184 4.155 4.340 -0.001 0.000 0.228 192 R C 2.390 178.356 176.300 -0.558 0.000 1.144 192 R CA 1.729 57.342 56.100 -0.812 0.000 0.932 192 R CB -0.360 28.884 30.300 -1.761 0.000 0.833 192 R HN 0.155 nan 8.270 nan 0.000 0.429 193 F N 0.035 119.824 119.950 -0.268 0.000 2.407 193 F HA 0.176 4.703 4.527 -0.001 0.000 0.299 193 F C 2.229 177.929 175.800 -0.166 0.000 1.097 193 F CA 0.980 58.861 58.000 -0.198 0.000 1.422 193 F CB -0.602 38.269 39.000 -0.215 0.000 1.067 193 F HN 0.255 nan 8.300 nan 0.000 0.539 194 G N -0.807 107.969 108.800 -0.041 0.000 2.813 194 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.209 194 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.209 194 G C 0.433 175.311 174.900 -0.037 0.000 1.150 194 G CA 0.027 45.092 45.100 -0.058 0.000 0.785 194 G HN 0.163 nan 8.290 nan 0.000 0.535 195 N N 0.088 118.783 118.700 -0.009 0.000 2.540 195 N HA 0.231 4.971 4.740 -0.001 0.000 0.275 195 N C -2.322 173.175 175.510 -0.023 0.000 1.053 195 N CA -1.179 51.867 53.050 -0.007 0.000 0.876 195 N CB 2.615 41.148 38.487 0.077 0.000 1.284 195 N HN -0.201 nan 8.380 nan 0.000 0.518 196 P HA -0.169 nan 4.420 nan 0.000 0.216 196 P C 1.674 178.911 177.300 -0.105 0.000 1.154 196 P CA 1.208 64.272 63.100 -0.060 0.000 0.865 196 P CB 0.183 31.842 31.700 -0.068 0.000 0.789 197 I N -6.097 114.345 120.570 -0.213 0.000 2.361 197 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 197 I C 1.659 177.591 176.117 -0.308 0.000 1.133 197 I CA 1.896 62.991 61.300 -0.341 0.000 1.413 197 I CB -0.906 36.782 38.000 -0.521 0.000 1.073 197 I HN -0.184 nan 8.210 nan 0.000 0.424 198 F N 1.430 121.371 119.950 -0.015 0.000 2.317 198 F HA 0.044 4.570 4.527 -0.001 0.000 0.290 198 F C 2.204 178.106 175.800 0.169 0.000 1.075 198 F CA 0.880 58.954 58.000 0.123 0.000 1.380 198 F CB -0.912 38.191 39.000 0.171 0.000 1.093 198 F HN 0.094 nan 8.300 nan 0.000 0.524 199 D N 0.447 120.963 120.400 0.193 0.000 2.116 199 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 199 D C 2.190 178.567 176.300 0.128 0.000 0.998 199 D CA 1.554 55.607 54.000 0.087 0.000 0.836 199 D CB -0.181 40.651 40.800 0.053 0.000 0.951 199 D HN 0.125 nan 8.370 nan 0.000 0.449 200 A N -0.424 122.426 122.820 0.050 0.000 2.121 200 A HA 0.244 4.563 4.320 -0.001 0.000 0.218 200 A C 2.013 179.554 177.584 -0.073 0.000 1.154 200 A CA 1.566 53.595 52.037 -0.013 0.000 0.679 200 A CB -0.324 18.625 19.000 -0.085 0.000 0.795 200 A HN 0.297 nan 8.150 nan 0.000 0.458 201 A N -2.622 120.178 122.820 -0.033 0.000 2.390 201 A HA 0.209 4.529 4.320 -0.001 0.000 0.232 201 A C 0.741 178.505 177.584 0.301 0.000 1.233 201 A CA -0.442 51.536 52.037 -0.098 0.000 0.907 201 A CB -0.287 18.588 19.000 -0.208 0.000 0.967 201 A HN 0.650 nan 8.150 nan 0.000 0.512 202 W N 2.973 124.331 121.300 0.097 0.000 1.371 202 W HA 0.253 4.913 4.660 -0.001 0.000 0.482 202 W C -0.360 176.084 176.519 -0.124 0.000 0.640 202 W CA 0.450 57.846 57.345 0.086 0.000 2.164 202 W CB -0.487 29.001 29.460 0.047 0.000 1.613 202 W HN 0.708 nan 8.180 nan 0.000 0.212 203 N N -0.562 118.119 118.700 -0.033 0.000 3.373 203 N HA 0.097 4.836 4.740 -0.001 0.000 0.275 203 N C 0.236 175.728 175.510 -0.030 0.000 1.489 203 N CA -0.581 52.299 53.050 -0.284 0.000 0.872 203 N CB 0.165 38.558 38.487 -0.156 0.000 1.555 203 N HN -0.154 nan 8.380 nan 0.000 0.500 204 K N -1.391 118.985 120.400 -0.040 0.000 2.362 204 K HA 0.066 4.385 4.320 -0.001 0.000 0.200 204 K C 0.140 176.751 176.600 0.019 0.000 1.046 204 K CA 1.413 57.730 56.287 0.050 0.000 0.952 204 K CB -0.240 32.295 32.500 0.059 0.000 0.753 204 K HN 0.457 nan 8.250 nan 0.000 0.466 205 D N -0.340 120.063 120.400 0.006 0.000 2.269 205 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 205 D C 0.842 176.892 176.300 -0.417 0.000 0.963 205 D CA 1.115 55.005 54.000 -0.183 0.000 0.864 205 D CB 0.048 40.727 40.800 -0.202 0.000 0.936 205 D HN 0.402 nan 8.370 nan 0.000 0.505 206 Y N -0.334 120.024 120.300 0.096 0.000 2.585 206 Y HA 0.314 4.863 4.550 -0.001 0.000 0.272 206 Y C 1.067 177.098 175.900 0.218 0.000 1.119 206 Y CA -0.388 57.822 58.100 0.184 0.000 1.255 206 Y CB 0.937 39.550 38.460 0.255 0.000 1.284 206 Y HN -0.229 nan 8.280 nan 0.000 0.499 207 I N 1.427 122.122 120.570 0.208 0.000 2.395 207 I HA 0.116 4.286 4.170 -0.001 0.000 0.289 207 I C 1.052 177.152 176.117 -0.029 0.000 1.023 207 I CA -0.108 61.175 61.300 -0.028 0.000 1.350 207 I CB 1.806 39.723 38.000 -0.138 0.000 1.409 207 I HN -0.017 nan 8.210 nan 0.000 0.507 208 K N 5.519 125.868 120.400 -0.085 0.000 2.128 208 K HA 0.046 4.365 4.320 -0.001 0.000 0.202 208 K C -0.146 176.399 176.600 -0.092 0.000 1.050 208 K CA 1.027 57.285 56.287 -0.049 0.000 0.966 208 K CB 0.281 32.765 32.500 -0.026 0.000 0.759 208 K HN 0.876 nan 8.250 nan 0.000 0.454 209 N N -2.602 115.984 118.700 -0.191 0.000 3.322 209 N HA 0.263 5.003 4.740 -0.001 0.000 0.233 209 N C -1.902 173.365 175.510 -0.404 0.000 1.399 209 N CA -0.990 51.908 53.050 -0.254 0.000 0.894 209 N CB 1.555 40.038 38.487 -0.006 0.000 1.440 209 N HN -0.213 nan 8.380 nan 0.000 0.503 210 V N 0.234 119.800 119.914 -0.579 0.000 2.604 210 V HA 0.536 4.656 4.120 -0.001 0.000 0.305 210 V C -0.769 175.156 176.094 -0.282 0.000 1.043 210 V CA -0.505 61.429 62.300 -0.610 0.000 0.888 210 V CB 1.443 32.552 31.823 -1.190 0.000 0.995 210 V HN 0.681 nan 8.190 nan 0.000 0.429 211 Q N 2.730 122.473 119.800 -0.095 0.000 2.353 211 Q HA 0.754 5.093 4.340 -0.001 0.000 0.268 211 Q C -1.465 174.627 176.000 0.152 0.000 1.045 211 Q CA -0.709 55.181 55.803 0.143 0.000 0.811 211 Q CB 3.003 31.889 28.738 0.246 0.000 1.305 211 Q HN 0.559 nan 8.270 nan 0.000 0.447 212 V N 2.014 122.062 119.914 0.223 0.000 2.483 212 V HA 0.483 4.603 4.120 -0.001 0.000 0.297 212 V C -0.573 175.593 176.094 0.119 0.000 1.027 212 V CA -0.535 61.847 62.300 0.137 0.000 0.855 212 V CB 1.962 33.857 31.823 0.121 0.000 0.995 212 V HN 0.789 nan 8.190 nan 0.000 0.424 213 T N 6.351 120.928 114.554 0.038 0.000 2.824 213 T HA 0.708 5.057 4.350 -0.001 0.000 0.282 213 T C -0.769 173.903 174.700 -0.047 0.000 0.993 213 T CA -0.331 61.743 62.100 -0.043 0.000 0.967 213 T CB 1.434 70.243 68.868 -0.098 0.000 0.960 213 T HN 0.274 nan 8.240 nan 0.000 0.441 214 L N 3.875 125.076 121.223 -0.036 0.000 2.454 214 L HA 0.434 4.774 4.340 -0.001 0.000 0.258 214 L C 0.193 177.073 176.870 0.016 0.000 1.025 214 L CA -0.310 54.533 54.840 0.006 0.000 0.901 214 L CB 1.094 43.160 42.059 0.012 0.000 1.210 214 L HN 0.765 nan 8.230 nan 0.000 0.457 215 S N 0.975 116.685 115.700 0.018 0.000 2.578 215 S HA 0.889 5.359 4.470 -0.001 0.000 0.301 215 S C -0.460 174.187 174.600 0.079 0.000 1.091 215 S CA -0.864 57.372 58.200 0.059 0.000 1.032 215 S CB 2.304 65.550 63.200 0.078 0.000 1.064 215 S HN 0.441 nan 8.310 nan 0.000 0.508 216 E N 0.180 120.438 120.200 0.098 0.000 2.317 216 E HA 0.397 4.747 4.350 -0.001 0.000 0.270 216 E C 0.463 177.114 176.600 0.085 0.000 0.885 216 E CA -0.990 55.463 56.400 0.088 0.000 0.760 216 E CB 2.101 31.852 29.700 0.085 0.000 1.227 216 E HN 0.476 nan 8.360 nan 0.000 0.434 217 V N -0.860 119.100 119.914 0.076 0.000 2.992 217 V HA 0.118 4.238 4.120 -0.001 0.000 0.250 217 V C 0.824 176.933 176.094 0.025 0.000 1.090 217 V CA 0.171 62.523 62.300 0.086 0.000 1.101 217 V CB -0.196 31.695 31.823 0.112 0.000 0.743 217 V HN 0.408 nan 8.190 nan 0.000 0.468 218 L N 1.845 123.062 121.223 -0.011 0.000 2.473 218 L HA 0.547 4.886 4.340 -0.001 0.000 0.268 218 L C 1.152 177.930 176.870 -0.154 0.000 1.215 218 L CA 1.418 56.207 54.840 -0.085 0.000 0.823 218 L CB 0.124 42.158 42.059 -0.041 0.000 1.099 218 L HN 0.361 nan 8.230 nan 0.000 0.483 219 G N 0.694 109.364 108.800 -0.218 0.000 2.574 219 G HA2 0.329 4.289 3.960 -0.001 0.000 0.248 219 G HA3 0.329 4.289 3.960 -0.001 0.000 0.248 219 G C 0.840 175.727 174.900 -0.022 0.000 1.422 219 G CA -0.100 44.882 45.100 -0.198 0.000 1.051 219 G HN 0.443 nan 8.290 nan 0.000 0.560 220 V N -0.426 119.581 119.914 0.154 0.000 2.759 220 V HA -0.010 4.109 4.120 -0.001 0.000 0.256 220 V C 1.584 177.695 176.094 0.029 0.000 1.080 220 V CA 2.595 64.931 62.300 0.060 0.000 1.101 220 V CB -1.005 30.979 31.823 0.268 0.000 0.698 220 V HN 0.847 nan 8.190 nan 0.000 0.477 221 E N 0.153 120.369 120.200 0.027 0.000 3.213 221 E HA -0.350 3.999 4.350 -0.001 0.000 0.374 221 E C 0.843 177.463 176.600 0.034 0.000 1.500 221 E CA 2.065 58.472 56.400 0.012 0.000 1.497 221 E CB -1.402 28.300 29.700 0.005 0.000 1.692 221 E HN 0.759 nan 8.360 nan 0.000 0.494 222 E N 1.189 121.416 120.200 0.045 0.000 2.585 222 E HA 0.185 4.534 4.350 -0.001 0.000 0.206 222 E C 0.611 177.266 176.600 0.091 0.000 1.007 222 E CA -0.053 56.381 56.400 0.057 0.000 1.028 222 E CB 0.279 30.006 29.700 0.046 0.000 1.087 222 E HN 0.148 nan 8.360 nan 0.000 0.455 223 R N 0.042 120.615 120.500 0.122 0.000 2.652 223 R HA 0.299 4.638 4.340 -0.001 0.000 0.372 223 R C 1.363 177.812 176.300 0.249 0.000 1.104 223 R CA 0.034 56.254 56.100 0.199 0.000 1.072 223 R CB 0.644 31.092 30.300 0.247 0.000 1.367 223 R HN 0.046 nan 8.270 nan 0.000 0.577 224 A N 1.013 123.942 122.820 0.181 0.000 1.948 224 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 224 A C 2.222 179.912 177.584 0.176 0.000 1.177 224 A CA 1.992 54.139 52.037 0.184 0.000 0.636 224 A CB -0.850 18.198 19.000 0.079 0.000 0.815 224 A HN 0.470 nan 8.150 nan 0.000 0.449 225 G N -1.292 107.604 108.800 0.159 0.000 2.529 225 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.219 225 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.219 225 G C 1.587 176.603 174.900 0.193 0.000 1.177 225 G CA 1.572 46.763 45.100 0.152 0.000 0.773 225 G HN 0.714 nan 8.290 nan 0.000 0.573 226 Y N -0.578 119.813 120.300 0.151 0.000 2.231 226 Y HA 0.100 4.649 4.550 -0.001 0.000 0.294 226 Y C 2.484 178.503 175.900 0.199 0.000 1.120 226 Y CA 0.989 59.185 58.100 0.161 0.000 1.141 226 Y CB -0.532 38.030 38.460 0.170 0.000 1.022 226 Y HN 0.177 nan 8.280 nan 0.000 0.523 227 Y N 1.387 121.547 120.300 -0.234 0.000 2.224 227 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 227 Y C 2.197 178.009 175.900 -0.148 0.000 1.146 227 Y CA 2.127 60.053 58.100 -0.290 0.000 1.182 227 Y CB -0.723 37.761 38.460 0.041 0.000 0.983 227 Y HN 0.326 nan 8.280 nan 0.000 0.524 228 D N -1.247 119.185 120.400 0.054 0.000 2.228 228 D HA -0.167 4.472 4.640 -0.001 0.000 0.203 228 D C 1.867 178.116 176.300 -0.084 0.000 0.988 228 D CA 1.975 56.006 54.000 0.051 0.000 0.864 228 D CB -0.066 40.804 40.800 0.116 0.000 0.928 228 D HN 0.519 nan 8.370 nan 0.000 0.469 229 T N -3.758 110.707 114.554 -0.149 0.000 2.990 229 T HA 0.442 4.792 4.350 -0.001 0.000 0.250 229 T C 1.779 176.356 174.700 -0.205 0.000 1.041 229 T CA 0.326 62.350 62.100 -0.127 0.000 1.010 229 T CB 0.293 69.131 68.868 -0.051 0.000 1.003 229 T HN 0.057 nan 8.240 nan 0.000 0.499 230 A N 1.879 124.460 122.820 -0.398 0.000 1.850 230 A HA 0.622 4.941 4.320 -0.001 0.000 0.212 230 A C 1.698 179.015 177.584 -0.445 0.000 1.208 230 A CA 0.804 52.594 52.037 -0.412 0.000 0.609 230 A CB -1.213 17.398 19.000 -0.648 0.000 0.860 230 A HN 1.400 nan 8.150 nan 0.000 0.448 231 G N -2.416 105.886 108.800 -0.830 0.000 2.860 231 G HA2 0.171 4.131 3.960 -0.001 0.000 0.553 231 G HA3 0.171 4.131 3.960 -0.001 0.000 0.553 231 G C 0.920 175.532 174.900 -0.480 0.000 1.439 231 G CA 0.314 44.907 45.100 -0.846 0.000 0.879 231 G HN 1.502 nan 8.290 nan 0.000 0.545 232 A N -0.655 122.065 122.820 -0.168 0.000 1.972 232 A HA 0.121 4.440 4.320 -0.001 0.000 0.219 232 A C 2.617 180.185 177.584 -0.028 0.000 1.169 232 A CA 2.620 54.685 52.037 0.047 0.000 0.635 232 A CB -0.321 18.735 19.000 0.094 0.000 0.810 232 A HN 1.825 nan 8.150 nan 0.000 0.446 233 L N -0.327 120.867 121.223 -0.048 0.000 2.013 233 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 233 L C 2.227 179.014 176.870 -0.138 0.000 1.073 233 L CA 2.019 56.830 54.840 -0.048 0.000 0.753 233 L CB -0.335 41.719 42.059 -0.008 0.000 0.890 233 L HN 0.432 nan 8.230 nan 0.000 0.432 234 L N -1.657 119.470 121.223 -0.159 0.000 2.298 234 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 234 L C 2.033 178.799 176.870 -0.172 0.000 1.084 234 L CA 0.888 55.600 54.840 -0.214 0.000 0.816 234 L CB -0.500 41.476 42.059 -0.138 0.000 0.967 234 L HN 0.261 nan 8.230 nan 0.000 0.460 235 D N -0.306 120.059 120.400 -0.058 0.000 2.183 235 D HA -0.136 4.503 4.640 -0.001 0.000 0.203 235 D C 2.059 178.371 176.300 0.020 0.000 0.969 235 D CA 1.324 55.386 54.000 0.104 0.000 0.842 235 D CB 0.393 41.387 40.800 0.324 0.000 0.957 235 D HN 0.051 nan 8.370 nan 0.000 0.484 236 M N -0.876 118.700 119.600 -0.039 0.000 2.363 236 M HA 0.115 4.594 4.480 -0.001 0.000 0.243 236 M C 1.595 177.794 176.300 -0.169 0.000 1.364 236 M CA 0.043 55.304 55.300 -0.064 0.000 1.104 236 M CB 0.124 32.749 32.600 0.042 0.000 1.570 236 M HN 0.003 nan 8.290 nan 0.000 0.564 237 I N 0.971 121.459 120.570 -0.137 0.000 2.162 237 I HA -0.234 3.936 4.170 -0.001 0.000 0.238 237 I C 2.464 178.454 176.117 -0.212 0.000 1.076 237 I CA 1.570 62.805 61.300 -0.108 0.000 1.353 237 I CB -1.223 36.776 38.000 -0.002 0.000 1.063 237 I HN 0.469 nan 8.210 nan 0.000 0.408 238 Q N 1.330 120.926 119.800 -0.339 0.000 2.112 238 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 238 Q C 1.682 177.219 176.000 -0.771 0.000 0.987 238 Q CA 2.478 57.949 55.803 -0.552 0.000 0.858 238 Q CB 0.042 28.294 28.738 -0.811 0.000 0.905 238 Q HN 0.691 nan 8.270 nan 0.000 0.420 239 N N -0.713 117.480 118.700 -0.845 0.000 2.433 239 N HA -0.115 4.625 4.740 -0.001 0.000 0.213 239 N C 1.708 176.960 175.510 -0.430 0.000 1.032 239 N CA 1.464 54.005 53.050 -0.849 0.000 1.047 239 N CB -1.207 36.673 38.487 -1.011 0.000 1.293 239 N HN 0.259 nan 8.380 nan 0.000 0.524 240 H N 0.570 119.444 119.070 -0.327 0.000 2.321 240 H HA 0.020 4.576 4.556 -0.001 0.000 0.300 240 H C 1.793 176.960 175.328 -0.268 0.000 1.087 240 H CA 2.020 57.807 56.048 -0.434 0.000 1.319 240 H CB -0.980 28.146 29.762 -1.060 0.000 1.379 240 H HN 0.347 nan 8.280 nan 0.000 0.501 241 T N 2.025 116.507 114.554 -0.120 0.000 2.674 241 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 241 T C 2.248 176.957 174.700 0.015 0.000 1.039 241 T CA 1.265 63.343 62.100 -0.038 0.000 1.150 241 T CB -0.121 68.729 68.868 -0.030 0.000 0.864 241 T HN 0.122 nan 8.240 nan 0.000 0.427 242 M N 1.228 120.818 119.600 -0.015 0.000 2.149 242 M HA -0.068 4.412 4.480 -0.001 0.000 0.261 242 M C 2.336 178.738 176.300 0.169 0.000 1.064 242 M CA 1.410 56.747 55.300 0.062 0.000 1.102 242 M CB -1.166 31.437 32.600 0.007 0.000 1.369 242 M HN 0.190 nan 8.290 nan 0.000 0.408 243 Q N -0.151 119.732 119.800 0.137 0.000 2.167 243 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 243 Q C 2.197 178.316 176.000 0.198 0.000 0.970 243 Q CA 1.178 57.093 55.803 0.186 0.000 0.855 243 Q CB -0.401 28.442 28.738 0.175 0.000 0.911 243 Q HN 0.571 nan 8.270 nan 0.000 0.438 244 I N -0.290 120.394 120.570 0.190 0.000 2.286 244 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 244 I C 2.206 178.437 176.117 0.190 0.000 1.104 244 I CA 0.557 61.995 61.300 0.230 0.000 1.397 244 I CB -0.243 37.863 38.000 0.177 0.000 1.072 244 I HN -0.048 nan 8.210 nan 0.000 0.417 245 V N 1.243 121.230 119.914 0.122 0.000 2.332 245 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 245 V C 2.629 178.662 176.094 -0.101 0.000 1.055 245 V CA 2.256 64.587 62.300 0.052 0.000 1.038 245 V CB -1.521 30.326 31.823 0.040 0.000 0.651 245 V HN 0.596 nan 8.190 nan 0.000 0.450 246 G N -1.441 107.284 108.800 -0.125 0.000 2.476 246 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 246 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 246 G C 1.394 176.149 174.900 -0.243 0.000 1.164 246 G CA 0.947 45.806 45.100 -0.402 0.000 0.768 246 G HN 0.601 nan 8.290 nan 0.000 0.560 247 W N 0.521 121.804 121.300 -0.028 0.000 2.363 247 W HA 0.081 4.740 4.660 -0.001 0.000 0.296 247 W C 2.614 179.158 176.519 0.043 0.000 1.212 247 W CA 0.208 57.567 57.345 0.023 0.000 1.260 247 W CB -0.069 29.421 29.460 0.051 0.000 1.131 247 W HN 0.126 nan 8.180 nan 0.000 0.530 248 L N -0.712 120.691 121.223 0.301 0.000 2.044 248 L HA -0.071 4.268 4.340 -0.001 0.000 0.205 248 L C 2.505 179.586 176.870 0.352 0.000 1.075 248 L CA 1.263 56.319 54.840 0.360 0.000 0.747 248 L CB -1.104 41.130 42.059 0.292 0.000 0.903 248 L HN -0.083 nan 8.230 nan 0.000 0.435 249 A N 0.129 122.900 122.820 -0.081 0.000 2.208 249 A HA 0.097 4.417 4.320 -0.001 0.000 0.209 249 A C 1.285 178.893 177.584 0.039 0.000 1.161 249 A CA -0.231 51.589 52.037 -0.361 0.000 0.782 249 A CB -0.516 17.473 19.000 -1.685 0.000 0.816 249 A HN 0.412 nan 8.150 nan 0.000 0.477 250 M N -0.661 118.946 119.600 0.012 0.000 2.247 250 M HA 0.181 4.660 4.480 -0.001 0.000 0.318 250 M C -0.206 176.208 176.300 0.191 0.000 1.054 250 M CA 0.425 55.745 55.300 0.033 0.000 1.117 250 M CB 0.243 32.858 32.600 0.026 0.000 1.515 250 M HN 0.043 nan 8.290 nan 0.000 0.442 251 E N 1.822 122.090 120.200 0.114 0.000 2.351 251 E HA 0.190 4.539 4.350 -0.001 0.000 0.255 251 E C -0.948 175.751 176.600 0.164 0.000 1.188 251 E CA -0.365 56.103 56.400 0.114 0.000 0.940 251 E CB 0.850 30.577 29.700 0.044 0.000 1.094 251 E HN 0.602 nan 8.360 nan 0.000 0.474 252 K N 2.678 123.163 120.400 0.142 0.000 2.383 252 K HA 0.125 4.444 4.320 -0.001 0.000 0.286 252 K C -2.064 174.484 176.600 -0.086 0.000 1.051 252 K CA -1.177 55.155 56.287 0.076 0.000 0.974 252 K CB 0.340 32.897 32.500 0.096 0.000 0.968 252 K HN 0.159 nan 8.250 nan 0.000 0.475 253 P HA 0.036 nan 4.420 nan 0.000 0.274 253 P C -0.003 177.220 177.300 -0.129 0.000 1.246 253 P CA -0.247 62.771 63.100 -0.136 0.000 0.795 253 P CB 1.020 32.645 31.700 -0.124 0.000 1.006 254 E N -0.221 119.934 120.200 -0.074 0.000 2.106 254 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 254 E C 0.693 177.263 176.600 -0.051 0.000 0.984 254 E CA 1.218 57.585 56.400 -0.055 0.000 0.806 254 E CB 0.240 29.919 29.700 -0.035 0.000 0.750 254 E HN 0.635 nan 8.360 nan 0.000 0.458 255 S N -1.934 113.743 115.700 -0.038 0.000 2.672 255 S HA 0.275 4.744 4.470 -0.001 0.000 0.271 255 S C -0.610 174.035 174.600 0.074 0.000 1.171 255 S CA -0.819 57.383 58.200 0.005 0.000 0.817 255 S CB 0.306 63.514 63.200 0.013 0.000 1.150 255 S HN 0.024 nan 8.310 nan 0.000 0.478 256 F N 2.854 122.754 119.950 -0.083 0.000 2.974 256 F HA 0.354 4.880 4.527 -0.001 0.000 0.292 256 F C 0.951 176.748 175.800 -0.006 0.000 1.209 256 F CA -0.263 57.707 58.000 -0.050 0.000 1.366 256 F CB -0.604 38.374 39.000 -0.037 0.000 1.033 256 F HN 0.786 nan 8.300 nan 0.000 0.516 257 T N -2.942 111.581 114.554 -0.053 0.000 2.907 257 T HA 0.167 4.516 4.350 -0.001 0.000 0.284 257 T C 1.247 175.861 174.700 -0.144 0.000 1.004 257 T CA -0.456 61.594 62.100 -0.082 0.000 1.063 257 T CB 1.363 70.212 68.868 -0.031 0.000 0.992 257 T HN 0.283 nan 8.240 nan 0.000 0.483 258 D N 1.608 121.928 120.400 -0.133 0.000 2.228 258 D HA -0.248 4.391 4.640 -0.001 0.000 0.203 258 D C 1.513 177.750 176.300 -0.105 0.000 0.988 258 D CA 1.261 55.184 54.000 -0.128 0.000 0.864 258 D CB -0.141 40.613 40.800 -0.075 0.000 0.928 258 D HN 0.750 nan 8.370 nan 0.000 0.469 259 K N 0.601 120.953 120.400 -0.079 0.000 2.025 259 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 259 K C 1.434 177.996 176.600 -0.064 0.000 1.049 259 K CA 1.525 57.775 56.287 -0.063 0.000 0.933 259 K CB 0.050 32.524 32.500 -0.044 0.000 0.714 259 K HN -0.109 nan 8.250 nan 0.000 0.438 260 D N 0.755 121.115 120.400 -0.066 0.000 2.178 260 D HA -0.093 4.547 4.640 -0.001 0.000 0.202 260 D C 1.938 178.190 176.300 -0.080 0.000 0.974 260 D CA 0.864 54.827 54.000 -0.061 0.000 0.841 260 D CB -0.054 40.716 40.800 -0.050 0.000 0.953 260 D HN 0.290 nan 8.370 nan 0.000 0.478 261 I N 0.701 121.201 120.570 -0.117 0.000 2.179 261 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 261 I C 2.483 178.505 176.117 -0.157 0.000 1.088 261 I CA 1.049 62.259 61.300 -0.151 0.000 1.357 261 I CB -0.099 37.758 38.000 -0.238 0.000 1.051 261 I HN -0.085 nan 8.210 nan 0.000 0.409 262 R N 0.695 121.115 120.500 -0.132 0.000 2.081 262 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 262 R C 2.471 178.736 176.300 -0.058 0.000 1.131 262 R CA 1.501 57.542 56.100 -0.098 0.000 0.960 262 R CB -0.522 29.734 30.300 -0.073 0.000 0.856 262 R HN 0.373 nan 8.270 nan 0.000 0.436 263 A N 1.403 124.193 122.820 -0.050 0.000 1.877 263 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 263 A C 2.406 179.973 177.584 -0.029 0.000 1.186 263 A CA 1.770 53.790 52.037 -0.028 0.000 0.620 263 A CB -0.699 18.285 19.000 -0.026 0.000 0.822 263 A HN 0.405 nan 8.150 nan 0.000 0.443 264 A N -0.291 122.502 122.820 -0.046 0.000 1.902 264 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 264 A C 2.139 179.683 177.584 -0.067 0.000 1.181 264 A CA 1.844 53.859 52.037 -0.036 0.000 0.623 264 A CB -0.432 18.554 19.000 -0.023 0.000 0.818 264 A HN 0.546 nan 8.150 nan 0.000 0.443 265 K N -0.408 119.923 120.400 -0.115 0.000 2.025 265 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 265 K C 1.674 178.206 176.600 -0.112 0.000 1.049 265 K CA 1.345 57.513 56.287 -0.199 0.000 0.933 265 K CB -0.293 32.086 32.500 -0.203 0.000 0.714 265 K HN 0.394 nan 8.250 nan 0.000 0.438 266 N N 1.191 119.915 118.700 0.040 0.000 2.223 266 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 266 N C 1.667 177.220 175.510 0.072 0.000 1.016 266 N CA 1.180 54.306 53.050 0.127 0.000 0.863 266 N CB -0.294 38.239 38.487 0.078 0.000 0.983 266 N HN 0.190 nan 8.380 nan 0.000 0.429 267 A N 0.762 123.593 122.820 0.018 0.000 1.972 267 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 267 A C 2.332 179.936 177.584 0.033 0.000 1.169 267 A CA 1.847 53.898 52.037 0.025 0.000 0.635 267 A CB -0.554 18.454 19.000 0.014 0.000 0.810 267 A HN 0.334 nan 8.150 nan 0.000 0.446 268 A N -1.175 121.620 122.820 -0.042 0.000 1.874 268 A HA 0.187 4.506 4.320 -0.001 0.000 0.214 268 A C 1.864 179.507 177.584 0.098 0.000 1.189 268 A CA 1.202 53.197 52.037 -0.070 0.000 0.615 268 A CB -0.677 18.068 19.000 -0.424 0.000 0.830 268 A HN 0.381 nan 8.150 nan 0.000 0.443 269 F N 0.985 120.970 119.950 0.058 0.000 2.126 269 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 269 F C 2.050 177.823 175.800 -0.045 0.000 1.096 269 F CA 1.700 59.697 58.000 -0.004 0.000 1.255 269 F CB -1.010 37.942 39.000 -0.079 0.000 0.997 269 F HN 0.315 nan 8.300 nan 0.000 0.479 270 N N -0.599 118.198 118.700 0.162 0.000 2.520 270 N HA -0.019 4.721 4.740 -0.001 0.000 0.185 270 N C 1.570 177.107 175.510 0.046 0.000 1.068 270 N CA 0.578 53.670 53.050 0.070 0.000 0.911 270 N CB -0.144 38.375 38.487 0.054 0.000 0.961 270 N HN 0.230 nan 8.380 nan 0.000 0.446 271 A N 0.355 123.222 122.820 0.078 0.000 2.267 271 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 271 A C 0.542 178.098 177.584 -0.048 0.000 1.192 271 A CA -0.301 51.775 52.037 0.066 0.000 0.851 271 A CB 0.086 19.177 19.000 0.152 0.000 0.881 271 A HN 0.190 nan 8.150 nan 0.000 0.494 272 L N 0.976 122.100 121.223 -0.165 0.000 2.513 272 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 272 L C 0.377 177.027 176.870 -0.367 0.000 1.187 272 L CA 0.187 54.699 54.840 -0.546 0.000 0.895 272 L CB 0.054 41.764 42.059 -0.581 0.000 1.147 272 L HN 0.061 nan 8.230 nan 0.000 0.483 273 K N 5.677 125.821 120.400 -0.427 0.000 2.379 273 K HA 0.200 4.519 4.320 -0.001 0.000 0.284 273 K C -0.654 175.734 176.600 -0.354 0.000 1.044 273 K CA -0.332 55.770 56.287 -0.307 0.000 0.974 273 K CB 0.446 32.774 32.500 -0.287 0.000 0.962 273 K HN 0.504 nan 8.250 nan 0.000 0.474 274 I N 5.145 125.592 120.570 -0.205 0.000 2.359 274 I HA 0.145 4.314 4.170 -0.001 0.000 0.294 274 I C 0.014 176.038 176.117 -0.156 0.000 0.987 274 I CA -0.814 60.377 61.300 -0.181 0.000 1.225 274 I CB 0.332 38.277 38.000 -0.091 0.000 1.366 274 I HN 0.345 nan 8.210 nan 0.000 0.466 275 Y N 3.915 124.154 120.300 -0.102 0.000 2.299 275 Y HA 0.240 4.790 4.550 -0.001 0.000 0.326 275 Y C 0.778 176.621 175.900 -0.093 0.000 1.164 275 Y CA -1.172 56.884 58.100 -0.073 0.000 1.234 275 Y CB 0.470 38.885 38.460 -0.076 0.000 1.219 275 Y HN 0.585 nan 8.280 nan 0.000 0.497 276 D N -0.389 120.105 120.400 0.156 0.000 2.478 276 D HA 0.068 4.707 4.640 -0.001 0.000 0.274 276 D C 1.011 177.324 176.300 0.021 0.000 1.234 276 D CA -0.397 53.636 54.000 0.054 0.000 1.069 276 D CB 0.364 41.194 40.800 0.050 0.000 1.113 276 D HN 0.632 nan 8.370 nan 0.000 0.571 277 E N -0.751 119.447 120.200 -0.004 0.000 2.051 277 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 277 E C 1.994 178.582 176.600 -0.020 0.000 0.991 277 E CA 1.217 57.606 56.400 -0.019 0.000 0.799 277 E CB -0.327 29.365 29.700 -0.013 0.000 0.748 277 E HN 0.523 nan 8.360 nan 0.000 0.449 278 A N 1.064 123.874 122.820 -0.017 0.000 1.902 278 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 278 A C 1.907 179.442 177.584 -0.082 0.000 1.181 278 A CA 1.778 53.793 52.037 -0.037 0.000 0.623 278 A CB -0.554 18.429 19.000 -0.028 0.000 0.818 278 A HN 0.330 nan 8.150 nan 0.000 0.443 279 E N -0.472 119.685 120.200 -0.072 0.000 2.153 279 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 279 E C 1.891 178.349 176.600 -0.236 0.000 0.988 279 E CA 1.116 57.414 56.400 -0.169 0.000 0.811 279 E CB -0.228 29.428 29.700 -0.074 0.000 0.746 279 E HN 0.392 nan 8.360 nan 0.000 0.466 280 V N 1.879 121.731 119.914 -0.104 0.000 2.358 280 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 280 V C 1.945 178.069 176.094 0.050 0.000 1.047 280 V CA 1.489 63.771 62.300 -0.030 0.000 1.035 280 V CB -0.415 31.344 31.823 -0.107 0.000 0.658 280 V HN 0.335 nan 8.190 nan 0.000 0.452 281 N N -0.030 118.669 118.700 -0.002 0.000 2.244 281 N HA -0.175 4.565 4.740 -0.001 0.000 0.183 281 N C 1.918 177.395 175.510 -0.056 0.000 1.016 281 N CA 1.295 54.355 53.050 0.016 0.000 0.866 281 N CB -0.035 38.450 38.487 -0.003 0.000 0.980 281 N HN 0.512 nan 8.380 nan 0.000 0.430 282 K N -0.249 120.027 120.400 -0.206 0.000 2.137 282 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 282 K C 0.762 177.090 176.600 -0.454 0.000 1.052 282 K CA 0.920 56.951 56.287 -0.427 0.000 0.961 282 K CB 0.135 32.182 32.500 -0.754 0.000 0.741 282 K HN 0.099 nan 8.250 nan 0.000 0.452 283 Y N -1.260 119.000 120.300 -0.066 0.000 2.467 283 Y HA 0.290 4.839 4.550 -0.001 0.000 0.250 283 Y C -0.195 175.740 175.900 0.059 0.000 1.155 283 Y CA -0.467 57.621 58.100 -0.019 0.000 1.249 283 Y CB 0.519 38.891 38.460 -0.147 0.000 1.146 283 Y HN -0.139 nan 8.280 nan 0.000 0.524 284 F N -1.021 119.031 119.950 0.169 0.000 2.593 284 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 284 F C -0.557 175.374 175.800 0.217 0.000 1.060 284 F CA -1.743 56.388 58.000 0.219 0.000 0.940 284 F CB 1.805 40.932 39.000 0.211 0.000 1.268 284 F HN -0.537 nan 8.300 nan 0.000 0.475 285 V N 2.904 123.015 119.914 0.329 0.000 2.638 285 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 285 V C -0.922 175.356 176.094 0.306 0.000 1.052 285 V CA -0.929 61.544 62.300 0.287 0.000 0.885 285 V CB 2.215 34.199 31.823 0.269 0.000 0.999 285 V HN 0.746 nan 8.190 nan 0.000 0.424 286 R N 3.662 124.276 120.500 0.190 0.000 2.711 286 R HA 0.978 5.317 4.340 -0.001 0.000 0.284 286 R C -0.809 175.578 176.300 0.145 0.000 0.968 286 R CA -0.581 55.568 56.100 0.081 0.000 0.924 286 R CB 2.470 32.531 30.300 -0.399 0.000 1.162 286 R HN 0.783 nan 8.270 nan 0.000 0.465 287 A N 1.583 124.560 122.820 0.262 0.000 2.602 287 A HA 0.480 4.799 4.320 -0.001 0.000 0.290 287 A C -1.663 176.083 177.584 0.271 0.000 1.114 287 A CA -0.825 51.381 52.037 0.282 0.000 0.683 287 A CB 2.421 21.648 19.000 0.377 0.000 1.281 287 A HN 0.766 nan 8.150 nan 0.000 0.416 288 Q N 0.107 119.992 119.800 0.142 0.000 2.331 288 Q HA 0.572 4.911 4.340 -0.001 0.000 0.272 288 Q C -1.725 174.072 176.000 -0.339 0.000 1.062 288 Q CA -0.802 54.938 55.803 -0.106 0.000 0.806 288 Q CB 1.718 30.338 28.738 -0.197 0.000 1.312 288 Q HN 0.898 nan 8.270 nan 0.000 0.431 289 Y N 0.879 120.886 120.300 -0.488 0.000 2.359 289 Y HA 0.669 5.218 4.550 -0.001 0.000 0.330 289 Y C 0.320 176.009 175.900 -0.352 0.000 1.143 289 Y CA -0.191 57.405 58.100 -0.840 0.000 1.318 289 Y CB 0.514 38.617 38.460 -0.595 0.000 1.234 289 Y HN 0.557 nan 8.280 nan 0.000 0.522 290 G N 1.428 110.135 108.800 -0.156 0.000 2.583 290 G HA2 0.573 4.532 3.960 -0.001 0.000 0.280 290 G HA3 0.573 4.532 3.960 -0.001 0.000 0.280 290 G C -0.741 174.220 174.900 0.102 0.000 1.376 290 G CA -0.853 44.239 45.100 -0.015 0.000 1.043 290 G HN 1.068 nan 8.290 nan 0.000 0.538 291 A N -1.344 121.525 122.820 0.083 0.000 2.425 291 A HA 0.624 4.943 4.320 -0.001 0.000 0.242 291 A C 0.885 178.535 177.584 0.110 0.000 1.077 291 A CA 0.504 52.609 52.037 0.114 0.000 0.781 291 A CB 0.037 19.085 19.000 0.081 0.000 1.020 291 A HN 1.286 nan 8.150 nan 0.000 0.494 292 G N -0.744 108.153 108.800 0.161 0.000 2.557 292 G HA2 0.422 4.381 3.960 -0.001 0.000 0.302 292 G HA3 0.422 4.381 3.960 -0.001 0.000 0.302 292 G C -0.000 174.909 174.900 0.016 0.000 1.311 292 G CA -0.148 45.009 45.100 0.096 0.000 1.030 292 G HN 0.599 nan 8.290 nan 0.000 0.509 293 D N -0.325 120.037 120.400 -0.064 0.000 2.123 293 D HA -0.001 4.638 4.640 -0.001 0.000 0.200 293 D C 1.695 177.954 176.300 -0.068 0.000 0.976 293 D CA 0.788 54.750 54.000 -0.062 0.000 0.831 293 D CB -0.080 40.671 40.800 -0.082 0.000 0.974 293 D HN 0.224 nan 8.370 nan 0.000 0.469 294 S N 0.090 115.706 115.700 -0.140 0.000 2.606 294 S HA 0.319 4.788 4.470 -0.001 0.000 0.257 294 S C 1.320 175.931 174.600 0.019 0.000 1.327 294 S CA -0.124 58.013 58.200 -0.105 0.000 0.984 294 S CB 1.413 64.465 63.200 -0.246 0.000 0.941 294 S HN 0.229 nan 8.310 nan 0.000 0.576 295 A N 1.898 124.749 122.820 0.051 0.000 1.825 295 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 295 A C 1.607 179.275 177.584 0.141 0.000 1.206 295 A CA 1.539 53.626 52.037 0.082 0.000 0.609 295 A CB -0.997 18.038 19.000 0.058 0.000 0.851 295 A HN 0.937 nan 8.150 nan 0.000 0.445 296 D N -1.364 119.147 120.400 0.184 0.000 2.379 296 D HA -0.043 4.596 4.640 -0.001 0.000 0.243 296 D C -0.566 175.852 176.300 0.197 0.000 1.088 296 D CA 0.128 54.229 54.000 0.167 0.000 0.925 296 D CB -0.305 40.567 40.800 0.121 0.000 0.888 296 D HN 0.249 nan 8.370 nan 0.000 0.529 297 F N 2.655 122.609 119.950 0.007 0.000 2.509 297 F HA 0.188 4.714 4.527 -0.001 0.000 0.344 297 F C 0.941 176.762 175.800 0.034 0.000 1.197 297 F CA -1.119 56.883 58.000 0.002 0.000 1.294 297 F CB 0.263 39.252 39.000 -0.019 0.000 1.643 297 F HN -0.131 nan 8.300 nan 0.000 0.596 298 K N 0.991 121.458 120.400 0.112 0.000 2.168 298 K HA 0.455 4.775 4.320 -0.001 0.000 0.258 298 K C -2.818 173.892 176.600 0.184 0.000 1.010 298 K CA -1.808 54.550 56.287 0.117 0.000 0.929 298 K CB 0.043 32.583 32.500 0.067 0.000 0.998 298 K HN 0.073 nan 8.250 nan 0.000 0.479 299 P HA -0.093 nan 4.420 nan 0.000 0.269 299 P C -0.018 177.330 177.300 0.079 0.000 1.215 299 P CA -0.168 63.010 63.100 0.131 0.000 0.780 299 P CB 0.177 31.902 31.700 0.042 0.000 0.898 300 Y N 2.798 122.905 120.300 -0.321 0.000 2.151 300 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 300 Y C 1.631 177.406 175.900 -0.208 0.000 1.166 300 Y CA 1.735 59.510 58.100 -0.542 0.000 1.163 300 Y CB -0.792 37.080 38.460 -0.981 0.000 0.974 300 Y HN 0.200 nan 8.280 nan 0.000 0.511 301 L N 0.286 121.416 121.223 -0.156 0.000 2.633 301 L HA -0.132 4.208 4.340 -0.001 0.000 0.235 301 L C 1.265 178.046 176.870 -0.148 0.000 1.163 301 L CA 1.162 55.901 54.840 -0.169 0.000 0.859 301 L CB -0.375 41.652 42.059 -0.054 0.000 0.973 301 L HN 0.367 nan 8.230 nan 0.000 0.451 302 E N -1.188 118.936 120.200 -0.128 0.000 2.562 302 E HA 0.065 4.415 4.350 -0.001 0.000 0.214 302 E C 0.039 176.590 176.600 -0.083 0.000 0.979 302 E CA -0.260 56.093 56.400 -0.078 0.000 1.002 302 E CB 0.702 30.386 29.700 -0.027 0.000 1.048 302 E HN 0.298 nan 8.360 nan 0.000 0.488 303 E N 1.149 121.265 120.200 -0.140 0.000 2.392 303 E HA -0.020 4.330 4.350 -0.001 0.000 0.264 303 E C 1.429 177.966 176.600 -0.105 0.000 1.024 303 E CA 0.054 56.389 56.400 -0.109 0.000 0.903 303 E CB 1.063 30.672 29.700 -0.152 0.000 0.963 303 E HN 0.180 nan 8.360 nan 0.000 0.432 304 L N 1.381 122.569 121.223 -0.058 0.000 2.030 304 L HA -0.268 4.071 4.340 -0.001 0.000 0.222 304 L C 1.045 177.885 176.870 -0.049 0.000 1.082 304 L CA 1.569 56.384 54.840 -0.042 0.000 0.785 304 L CB -0.263 41.784 42.059 -0.020 0.000 0.895 304 L HN 0.401 nan 8.230 nan 0.000 0.439 305 D N -0.789 119.578 120.400 -0.054 0.000 2.491 305 D HA 0.178 4.817 4.640 -0.001 0.000 0.228 305 D C -0.216 176.037 176.300 -0.078 0.000 1.183 305 D CA 0.144 54.117 54.000 -0.044 0.000 0.827 305 D CB 0.590 41.387 40.800 -0.005 0.000 0.989 305 D HN -0.021 nan 8.370 nan 0.000 0.494 306 V N 3.400 123.222 119.914 -0.154 0.000 2.407 306 V HA 0.248 4.367 4.120 -0.001 0.000 0.278 306 V C -1.836 174.175 176.094 -0.139 0.000 1.037 306 V CA -1.485 60.681 62.300 -0.223 0.000 0.900 306 V CB 1.641 33.127 31.823 -0.562 0.000 0.983 306 V HN 0.031 nan 8.190 nan 0.000 0.459 307 P HA 0.137 nan 4.420 nan 0.000 0.268 307 P C 0.664 177.938 177.300 -0.044 0.000 1.205 307 P CA -0.107 62.968 63.100 -0.042 0.000 0.771 307 P CB 1.208 32.900 31.700 -0.013 0.000 0.858 308 A N 3.601 126.401 122.820 -0.033 0.000 1.958 308 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 308 A C 1.524 179.101 177.584 -0.012 0.000 1.178 308 A CA 2.377 54.398 52.037 -0.026 0.000 0.642 308 A CB -1.424 17.565 19.000 -0.019 0.000 0.816 308 A HN 0.714 nan 8.150 nan 0.000 0.453 309 D N -1.191 119.207 120.400 -0.004 0.000 2.340 309 D HA 0.151 4.790 4.640 -0.001 0.000 0.220 309 D C 0.827 177.138 176.300 0.018 0.000 1.039 309 D CA 0.546 54.549 54.000 0.005 0.000 0.866 309 D CB -0.317 40.486 40.800 0.005 0.000 0.913 309 D HN 0.197 nan 8.370 nan 0.000 0.523 310 S N 0.025 115.744 115.700 0.030 0.000 2.626 310 S HA -0.038 4.432 4.470 -0.001 0.000 0.303 310 S C 0.743 175.384 174.600 0.069 0.000 1.256 310 S CA -0.140 58.103 58.200 0.072 0.000 1.069 310 S CB 0.444 63.732 63.200 0.147 0.000 0.807 310 S HN 0.134 nan 8.310 nan 0.000 0.500 311 K N 3.607 124.027 120.400 0.034 0.000 2.438 311 K HA 0.246 4.565 4.320 -0.001 0.000 0.205 311 K C 0.564 177.132 176.600 -0.054 0.000 1.033 311 K CA -0.169 56.112 56.287 -0.011 0.000 1.089 311 K CB -0.018 32.471 32.500 -0.018 0.000 0.857 311 K HN 0.740 nan 8.250 nan 0.000 0.522 312 N N 1.539 120.215 118.700 -0.039 0.000 2.395 312 N HA -0.089 4.651 4.740 -0.001 0.000 0.246 312 N C -0.744 174.631 175.510 -0.224 0.000 1.246 312 N CA 0.099 53.073 53.050 -0.127 0.000 0.879 312 N CB 0.429 38.860 38.487 -0.094 0.000 1.098 312 N HN 0.222 nan 8.380 nan 0.000 0.444 313 N N -0.022 118.554 118.700 -0.206 0.000 2.426 313 N HA 0.130 4.869 4.740 -0.001 0.000 0.275 313 N C 0.132 175.581 175.510 -0.101 0.000 1.019 313 N CA -0.697 52.272 53.050 -0.135 0.000 0.941 313 N CB 1.679 40.124 38.487 -0.071 0.000 1.123 313 N HN 0.447 nan 8.380 nan 0.000 0.486 314 T N -1.546 113.026 114.554 0.030 0.000 3.134 314 T HA 0.242 4.592 4.350 -0.001 0.000 0.260 314 T C -0.374 174.606 174.700 0.467 0.000 1.027 314 T CA -0.348 61.922 62.100 0.284 0.000 0.913 314 T CB -0.769 68.253 68.868 0.257 0.000 1.046 314 T HN 0.532 nan 8.240 nan 0.000 0.553 315 F N 0.838 120.895 119.950 0.177 0.000 2.654 315 F HA 0.621 5.147 4.527 -0.001 0.000 0.314 315 F C -2.452 173.399 175.800 0.086 0.000 1.116 315 F CA -1.603 56.466 58.000 0.115 0.000 1.017 315 F CB 1.272 40.289 39.000 0.029 0.000 1.285 315 F HN -0.089 nan 8.300 nan 0.000 0.448 316 I N 4.533 124.662 120.570 -0.736 0.000 2.619 316 I HA 0.778 4.947 4.170 -0.001 0.000 0.292 316 I C -0.911 174.761 176.117 -0.741 0.000 1.100 316 I CA -0.732 60.321 61.300 -0.411 0.000 1.043 316 I CB 1.480 39.473 38.000 -0.012 0.000 1.239 316 I HN 0.829 nan 8.210 nan 0.000 0.420 317 A N 3.655 126.282 122.820 -0.321 0.000 2.422 317 A HA 0.984 5.303 4.320 -0.001 0.000 0.302 317 A C -0.434 177.012 177.584 -0.230 0.000 1.041 317 A CA -0.341 51.603 52.037 -0.154 0.000 0.708 317 A CB 2.117 21.213 19.000 0.161 0.000 1.257 317 A HN 0.947 nan 8.150 nan 0.000 0.414 318 G N 0.011 108.586 108.800 -0.376 0.000 2.623 318 G HA2 0.542 4.501 3.960 -0.001 0.000 0.290 318 G HA3 0.542 4.501 3.960 -0.001 0.000 0.290 318 G C -1.659 173.035 174.900 -0.343 0.000 1.437 318 G CA -0.439 44.072 45.100 -0.983 0.000 0.798 318 G HN 0.821 nan 8.290 nan 0.000 0.488 319 E N -0.145 119.937 120.200 -0.197 0.000 2.151 319 E HA 0.581 4.931 4.350 -0.001 0.000 0.275 319 E C -1.097 175.557 176.600 0.091 0.000 0.936 319 E CA -0.648 55.733 56.400 -0.031 0.000 0.777 319 E CB 1.325 31.030 29.700 0.008 0.000 1.108 319 E HN 0.189 nan 8.360 nan 0.000 0.401 320 L N 3.235 124.449 121.223 -0.015 0.000 2.334 320 L HA 0.405 4.744 4.340 -0.001 0.000 0.272 320 L C -0.456 176.271 176.870 -0.239 0.000 1.020 320 L CA -0.322 54.437 54.840 -0.135 0.000 0.812 320 L CB 1.823 43.712 42.059 -0.282 0.000 1.264 320 L HN 0.591 nan 8.230 nan 0.000 0.439 321 Q N 2.071 121.615 119.800 -0.426 0.000 2.285 321 Q HA 0.533 4.872 4.340 -0.001 0.000 0.269 321 Q C -1.686 174.003 176.000 -0.519 0.000 1.030 321 Q CA -0.420 55.203 55.803 -0.301 0.000 0.788 321 Q CB 2.420 31.056 28.738 -0.171 0.000 1.266 321 Q HN 0.307 nan 8.270 nan 0.000 0.438 322 F N 1.165 121.001 119.950 -0.189 0.000 2.427 322 F HA 0.185 4.711 4.527 -0.001 0.000 0.346 322 F C 0.774 176.574 175.800 -0.000 0.000 1.120 322 F CA -0.701 57.209 58.000 -0.151 0.000 1.033 322 F CB 1.353 40.215 39.000 -0.231 0.000 1.126 322 F HN 0.493 nan 8.300 nan 0.000 0.462 323 D N 5.042 125.521 120.400 0.132 0.000 3.085 323 D HA 0.189 4.829 4.640 -0.001 0.000 0.243 323 D C -0.543 175.840 176.300 0.137 0.000 1.232 323 D CA 0.265 54.332 54.000 0.112 0.000 0.913 323 D CB -0.008 40.822 40.800 0.050 0.000 1.108 323 D HN 0.387 nan 8.370 nan 0.000 0.468 324 L N 0.515 121.860 121.223 0.203 0.000 2.334 324 L HA 0.301 4.640 4.340 -0.001 0.000 0.273 324 L C -1.447 175.480 176.870 0.094 0.000 1.013 324 L CA -2.138 52.788 54.840 0.144 0.000 0.816 324 L CB 2.077 44.244 42.059 0.179 0.000 1.278 324 L HN -0.152 nan 8.230 nan 0.000 0.431 325 P HA -0.180 nan 4.420 nan 0.000 0.216 325 P C 1.226 178.496 177.300 -0.050 0.000 1.150 325 P CA 1.203 64.305 63.100 0.004 0.000 0.843 325 P CB 0.033 31.727 31.700 -0.009 0.000 0.787 326 R N -1.316 119.081 120.500 -0.172 0.000 2.189 326 R HA -0.073 4.267 4.340 -0.001 0.000 0.223 326 R C 1.166 177.205 176.300 -0.435 0.000 1.092 326 R CA 1.235 57.103 56.100 -0.387 0.000 0.989 326 R CB -1.124 28.795 30.300 -0.635 0.000 0.876 326 R HN 0.301 nan 8.270 nan 0.000 0.457 327 W N 1.655 123.007 121.300 0.086 0.000 3.132 327 W HA 0.298 4.958 4.660 -0.001 0.000 0.364 327 W C -0.413 176.172 176.519 0.109 0.000 1.129 327 W CA -0.963 56.455 57.345 0.121 0.000 1.815 327 W CB 0.621 30.168 29.460 0.144 0.000 1.099 327 W HN -0.012 nan 8.180 nan 0.000 0.605 328 E N 0.876 121.213 120.200 0.229 0.000 2.498 328 E HA 0.150 4.500 4.350 -0.001 0.000 0.252 328 E C 1.236 177.923 176.600 0.145 0.000 1.025 328 E CA 1.095 57.590 56.400 0.159 0.000 0.938 328 E CB 0.269 30.025 29.700 0.092 0.000 0.947 328 E HN 0.382 nan 8.360 nan 0.000 0.478 329 G N 2.385 111.265 108.800 0.134 0.000 2.179 329 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 329 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 329 G C 0.244 175.202 174.900 0.097 0.000 0.977 329 G CA 0.243 45.402 45.100 0.098 0.000 0.641 329 G HN 0.659 nan 8.290 nan 0.000 0.533 330 V N 1.047 121.059 119.914 0.163 0.000 2.333 330 V HA 0.767 4.886 4.120 -0.001 0.000 0.274 330 V C -1.922 174.201 176.094 0.049 0.000 1.028 330 V CA -1.924 60.439 62.300 0.106 0.000 0.851 330 V CB 1.567 33.501 31.823 0.184 0.000 1.000 330 V HN 0.171 nan 8.190 nan 0.000 0.456 331 P HA 0.365 nan 4.420 nan 0.000 0.278 331 P C -1.195 175.809 177.300 -0.494 0.000 1.238 331 P CA -0.209 62.686 63.100 -0.341 0.000 0.794 331 P CB 0.885 32.189 31.700 -0.659 0.000 0.955 332 F N 1.880 121.517 119.950 -0.522 0.000 2.388 332 F HA 0.331 4.857 4.527 -0.001 0.000 0.358 332 F C 0.146 175.714 175.800 -0.386 0.000 1.122 332 F CA -0.263 57.512 58.000 -0.375 0.000 1.056 332 F CB 0.645 39.536 39.000 -0.182 0.000 1.155 332 F HN 0.188 nan 8.300 nan 0.000 0.461 333 Y N 2.596 122.878 120.300 -0.031 0.000 2.330 333 Y HA 0.621 5.170 4.550 -0.001 0.000 0.336 333 Y C -0.098 175.906 175.900 0.175 0.000 1.036 333 Y CA -0.954 57.135 58.100 -0.019 0.000 1.125 333 Y CB 1.337 39.598 38.460 -0.330 0.000 1.194 333 Y HN 0.205 nan 8.280 nan 0.000 0.469 334 V N 4.829 124.964 119.914 0.367 0.000 2.735 334 V HA 0.713 4.832 4.120 -0.001 0.000 0.310 334 V C -0.781 175.441 176.094 0.214 0.000 1.061 334 V CA -1.038 61.425 62.300 0.271 0.000 0.913 334 V CB 2.230 34.150 31.823 0.161 0.000 1.005 334 V HN 0.842 nan 8.190 nan 0.000 0.428 335 R N 2.137 122.666 120.500 0.048 0.000 2.604 335 R HA 0.839 5.178 4.340 -0.001 0.000 0.270 335 R C -1.393 174.773 176.300 -0.224 0.000 1.052 335 R CA -0.541 55.434 56.100 -0.207 0.000 0.902 335 R CB 2.017 32.076 30.300 -0.401 0.000 1.233 335 R HN 0.588 nan 8.270 nan 0.000 0.455 336 S N 0.659 116.154 115.700 -0.342 0.000 2.533 336 S HA 0.871 5.341 4.470 -0.001 0.000 0.271 336 S C -1.245 173.250 174.600 -0.175 0.000 1.143 336 S CA 0.077 58.175 58.200 -0.169 0.000 0.891 336 S CB 1.926 65.080 63.200 -0.077 0.000 1.105 336 S HN 1.160 nan 8.310 nan 0.000 0.468 337 G N 2.830 111.670 108.800 0.066 0.000 2.466 337 G HA2 0.449 4.408 3.960 -0.001 0.000 0.291 337 G HA3 0.449 4.408 3.960 -0.001 0.000 0.291 337 G C -2.119 172.940 174.900 0.265 0.000 1.460 337 G CA -0.758 44.500 45.100 0.264 0.000 0.791 337 G HN 0.669 nan 8.290 nan 0.000 0.505 338 K N 0.185 120.786 120.400 0.335 0.000 2.139 338 K HA 0.574 4.894 4.320 -0.001 0.000 0.243 338 K C 0.155 176.862 176.600 0.177 0.000 0.983 338 K CA -0.945 55.465 56.287 0.204 0.000 0.890 338 K CB 1.013 33.609 32.500 0.161 0.000 1.090 338 K HN 0.440 nan 8.250 nan 0.000 0.445 339 R N 0.161 120.653 120.500 -0.014 0.000 3.525 339 R HA -0.186 4.154 4.340 -0.001 0.000 0.276 339 R C -0.492 175.908 176.300 0.167 0.000 1.116 339 R CA 0.325 56.395 56.100 -0.050 0.000 0.745 339 R CB -2.200 27.824 30.300 -0.460 0.000 1.185 339 R HN 0.376 nan 8.270 nan 0.000 0.454 340 L N -0.976 120.338 121.223 0.153 0.000 2.569 340 L HA 0.489 4.828 4.340 -0.001 0.000 0.247 340 L C 1.991 178.923 176.870 0.103 0.000 1.135 340 L CA 0.838 55.750 54.840 0.120 0.000 0.812 340 L CB 0.038 42.158 42.059 0.102 0.000 1.431 340 L HN 0.167 nan 8.230 nan 0.000 0.499 341 A N 0.112 122.973 122.820 0.069 0.000 1.972 341 A HA 0.393 4.712 4.320 -0.001 0.000 0.219 341 A C 0.729 178.366 177.584 0.088 0.000 1.169 341 A CA 1.640 53.707 52.037 0.051 0.000 0.635 341 A CB -0.442 18.551 19.000 -0.013 0.000 0.810 341 A HN 0.776 nan 8.150 nan 0.000 0.446 342 A N -1.617 121.289 122.820 0.144 0.000 2.610 342 A HA 0.585 4.905 4.320 -0.001 0.000 0.291 342 A C -0.894 176.771 177.584 0.135 0.000 1.086 342 A CA -0.582 51.548 52.037 0.155 0.000 0.677 342 A CB 0.633 19.771 19.000 0.230 0.000 1.278 342 A HN 0.138 nan 8.150 nan 0.000 0.414 343 K N 0.893 121.351 120.400 0.096 0.000 2.312 343 K HA 0.599 4.918 4.320 -0.001 0.000 0.287 343 K C -0.499 176.116 176.600 0.025 0.000 1.062 343 K CA 0.524 56.849 56.287 0.064 0.000 0.934 343 K CB 0.485 33.019 32.500 0.057 0.000 1.027 343 K HN 0.744 nan 8.250 nan 0.000 0.478 344 Q N 2.082 121.873 119.800 -0.014 0.000 2.468 344 Q HA 0.338 4.677 4.340 -0.001 0.000 0.263 344 Q C -1.679 174.262 176.000 -0.099 0.000 0.979 344 Q CA -0.382 55.353 55.803 -0.113 0.000 0.932 344 Q CB 1.829 30.373 28.738 -0.324 0.000 1.462 344 Q HN 0.648 nan 8.270 nan 0.000 0.403 345 T N 4.260 118.770 114.554 -0.075 0.000 2.815 345 T HA 0.777 5.126 4.350 -0.001 0.000 0.289 345 T C -1.194 173.472 174.700 -0.056 0.000 1.000 345 T CA -0.676 61.418 62.100 -0.009 0.000 0.958 345 T CB 0.494 69.415 68.868 0.089 0.000 0.944 345 T HN 0.654 nan 8.240 nan 0.000 0.442 346 R N 0.587 121.044 120.500 -0.071 0.000 2.716 346 R HA 0.798 5.137 4.340 -0.001 0.000 0.271 346 R C -2.172 174.116 176.300 -0.020 0.000 1.028 346 R CA -0.967 55.092 56.100 -0.068 0.000 0.883 346 R CB 1.008 31.211 30.300 -0.162 0.000 1.250 346 R HN 0.288 nan 8.270 nan 0.000 0.465 347 V N 1.257 121.169 119.914 -0.004 0.000 2.540 347 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 347 V C -1.006 175.080 176.094 -0.013 0.000 1.035 347 V CA -0.640 61.664 62.300 0.006 0.000 0.873 347 V CB 1.935 33.768 31.823 0.017 0.000 0.992 347 V HN 0.732 nan 8.190 nan 0.000 0.428 348 D N 4.683 125.070 120.400 -0.021 0.000 2.549 348 D HA 0.501 5.140 4.640 -0.001 0.000 0.251 348 D C -0.729 175.479 176.300 -0.154 0.000 1.153 348 D CA -0.116 53.861 54.000 -0.039 0.000 0.861 348 D CB 2.639 43.464 40.800 0.042 0.000 1.207 348 D HN 0.332 nan 8.370 nan 0.000 0.543 349 I N 2.182 122.599 120.570 -0.254 0.000 2.328 349 I HA 0.169 4.338 4.170 -0.001 0.000 0.287 349 I C -0.016 175.786 176.117 -0.525 0.000 1.012 349 I CA -0.845 60.156 61.300 -0.499 0.000 1.195 349 I CB 1.623 39.195 38.000 -0.712 0.000 1.350 349 I HN -0.046 nan 8.210 nan 0.000 0.464 350 V N 7.043 126.698 119.914 -0.432 0.000 2.406 350 V HA 0.282 4.401 4.120 -0.001 0.000 0.272 350 V C -0.090 175.797 176.094 -0.345 0.000 1.043 350 V CA -0.378 61.760 62.300 -0.271 0.000 0.915 350 V CB 0.470 32.209 31.823 -0.140 0.000 0.988 350 V HN 0.335 nan 8.190 nan 0.000 0.466 351 F N 3.133 123.074 119.950 -0.014 0.000 2.385 351 F HA 0.432 4.958 4.527 -0.001 0.000 0.336 351 F C 0.970 176.791 175.800 0.035 0.000 1.100 351 F CA -0.747 57.269 58.000 0.026 0.000 1.116 351 F CB 0.907 39.951 39.000 0.072 0.000 1.166 351 F HN 0.352 nan 8.300 nan 0.000 0.511 352 K N 2.014 122.547 120.400 0.223 0.000 2.436 352 K HA 0.347 4.666 4.320 -0.001 0.000 0.275 352 K C 0.111 176.796 176.600 0.143 0.000 0.999 352 K CA -0.354 56.008 56.287 0.126 0.000 0.980 352 K CB 0.419 32.962 32.500 0.072 0.000 0.919 352 K HN 0.726 nan 8.250 nan 0.000 0.484 353 A N 2.374 125.257 122.820 0.106 0.000 2.425 353 A HA 0.317 4.636 4.320 -0.001 0.000 0.242 353 A C 0.645 178.288 177.584 0.099 0.000 1.077 353 A CA 0.080 52.183 52.037 0.110 0.000 0.781 353 A CB 0.220 19.276 19.000 0.094 0.000 1.020 353 A HN 0.791 nan 8.150 nan 0.000 0.494 354 G N -0.596 108.274 108.800 0.117 0.000 2.606 354 G HA2 0.400 4.359 3.960 -0.001 0.000 0.252 354 G HA3 0.400 4.359 3.960 -0.001 0.000 0.252 354 G C 0.800 175.759 174.900 0.099 0.000 1.206 354 G CA 0.449 45.614 45.100 0.109 0.000 0.861 354 G HN 1.233 nan 8.290 nan 0.000 0.561 355 T N -1.921 112.681 114.554 0.080 0.000 3.044 355 T HA 0.194 4.543 4.350 -0.001 0.000 0.260 355 T C 0.473 175.186 174.700 0.022 0.000 1.019 355 T CA -0.476 61.651 62.100 0.046 0.000 0.921 355 T CB -0.186 68.691 68.868 0.016 0.000 1.053 355 T HN 0.243 nan 8.240 nan 0.000 0.533 356 F N 3.905 123.784 119.950 -0.119 0.000 2.578 356 F HA 0.282 4.808 4.527 -0.001 0.000 0.381 356 F C 0.489 176.112 175.800 -0.296 0.000 1.069 356 F CA -0.881 56.968 58.000 -0.252 0.000 1.231 356 F CB 0.346 39.105 39.000 -0.402 0.000 1.086 356 F HN 0.060 nan 8.300 nan 0.000 0.564 357 N N 6.157 124.356 118.700 -0.835 0.000 2.420 357 N HA 0.040 4.779 4.740 -0.001 0.000 0.249 357 N C 0.250 175.423 175.510 -0.562 0.000 1.033 357 N CA -0.030 52.722 53.050 -0.495 0.000 0.944 357 N CB 0.311 38.593 38.487 -0.341 0.000 1.113 357 N HN 0.595 nan 8.380 nan 0.000 0.502 358 F N 1.567 121.491 119.950 -0.043 0.000 2.615 358 F HA 0.210 4.737 4.527 -0.001 0.000 0.297 358 F C 2.014 177.830 175.800 0.027 0.000 1.124 358 F CA 0.611 58.661 58.000 0.082 0.000 1.451 358 F CB -0.030 39.155 39.000 0.309 0.000 1.103 358 F HN 0.705 nan 8.300 nan 0.000 0.569 359 G N 0.798 109.700 108.800 0.170 0.000 2.176 359 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 359 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 359 G C 0.229 175.230 174.900 0.169 0.000 1.024 359 G CA 0.321 45.487 45.100 0.110 0.000 0.755 359 G HN 0.517 nan 8.290 nan 0.000 0.507 360 S N -1.597 114.243 115.700 0.234 0.000 2.745 360 S HA 0.687 5.157 4.470 -0.001 0.000 0.292 360 S C 1.039 175.711 174.600 0.120 0.000 1.133 360 S CA 0.175 58.495 58.200 0.200 0.000 0.998 360 S CB 2.208 65.551 63.200 0.239 0.000 1.087 360 S HN 0.349 nan 8.310 nan 0.000 0.551 361 E N -0.305 119.942 120.200 0.078 0.000 2.107 361 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 361 E C 0.345 176.974 176.600 0.048 0.000 0.982 361 E CA 0.844 57.274 56.400 0.050 0.000 0.809 361 E CB 0.113 29.829 29.700 0.027 0.000 0.756 361 E HN 0.607 nan 8.360 nan 0.000 0.459 362 Q N 1.485 121.312 119.800 0.045 0.000 2.381 362 Q HA 0.119 4.459 4.340 -0.001 0.000 0.263 362 Q C -1.258 174.793 176.000 0.085 0.000 1.030 362 Q CA -0.507 55.322 55.803 0.044 0.000 0.772 362 Q CB 1.215 29.958 28.738 0.007 0.000 1.232 362 Q HN -0.027 nan 8.270 nan 0.000 0.476 363 E N 1.599 121.871 120.200 0.121 0.000 2.376 363 E HA 0.424 4.773 4.350 -0.001 0.000 0.254 363 E C -0.441 176.271 176.600 0.186 0.000 1.213 363 E CA -0.198 56.324 56.400 0.204 0.000 0.945 363 E CB 0.579 30.385 29.700 0.176 0.000 1.057 363 E HN 0.779 nan 8.360 nan 0.000 0.479 364 A N 1.559 124.543 122.820 0.273 0.000 2.567 364 A HA -0.018 4.301 4.320 -0.001 0.000 0.240 364 A C 0.318 177.988 177.584 0.144 0.000 1.053 364 A CA 0.492 52.663 52.037 0.224 0.000 0.755 364 A CB -0.060 19.122 19.000 0.303 0.000 0.978 364 A HN 0.437 nan 8.150 nan 0.000 0.507 365 Q N 0.901 120.768 119.800 0.111 0.000 2.166 365 Q HA 0.347 4.687 4.340 -0.001 0.000 0.226 365 Q C -0.593 175.468 176.000 0.102 0.000 0.989 365 Q CA -0.709 55.147 55.803 0.089 0.000 0.966 365 Q CB 0.826 29.604 28.738 0.066 0.000 1.173 365 Q HN 0.804 nan 8.270 nan 0.000 0.509 366 E N 0.465 120.723 120.200 0.097 0.000 2.344 366 E HA 0.295 4.645 4.350 -0.001 0.000 0.270 366 E C -0.921 175.770 176.600 0.151 0.000 1.021 366 E CA -0.395 56.081 56.400 0.127 0.000 0.887 366 E CB 0.845 30.606 29.700 0.102 0.000 0.997 366 E HN 0.476 nan 8.360 nan 0.000 0.429 367 A N 2.936 125.882 122.820 0.209 0.000 2.351 367 A HA 0.445 4.764 4.320 -0.001 0.000 0.257 367 A C -0.403 177.391 177.584 0.349 0.000 1.087 367 A CA -0.477 51.696 52.037 0.227 0.000 0.798 367 A CB 0.703 19.796 19.000 0.155 0.000 1.033 367 A HN 0.400 nan 8.150 nan 0.000 0.488 368 V N 1.966 122.047 119.914 0.279 0.000 2.686 368 V HA 0.412 4.531 4.120 -0.001 0.000 0.306 368 V C -0.990 175.229 176.094 0.209 0.000 1.065 368 V CA -0.464 61.965 62.300 0.215 0.000 0.894 368 V CB 1.538 33.427 31.823 0.109 0.000 1.004 368 V HN 0.848 nan 8.190 nan 0.000 0.424 369 L N 4.203 125.526 121.223 0.166 0.000 2.280 369 L HA 0.761 5.100 4.340 -0.001 0.000 0.287 369 L C -0.046 176.828 176.870 0.006 0.000 1.023 369 L CA 0.613 55.511 54.840 0.097 0.000 0.819 369 L CB 1.641 43.740 42.059 0.067 0.000 1.212 369 L HN 0.666 nan 8.230 nan 0.000 0.420 370 S N 5.934 121.654 115.700 0.033 0.000 2.472 370 S HA 0.691 5.161 4.470 -0.001 0.000 0.303 370 S C -0.417 174.200 174.600 0.028 0.000 1.099 370 S CA -0.371 57.846 58.200 0.027 0.000 1.077 370 S CB 1.228 64.462 63.200 0.057 0.000 1.031 370 S HN 0.526 nan 8.310 nan 0.000 0.487 371 I N 3.839 124.417 120.570 0.015 0.000 2.420 371 I HA 0.319 4.488 4.170 -0.001 0.000 0.282 371 I C -0.885 175.242 176.117 0.017 0.000 1.019 371 I CA -0.535 60.780 61.300 0.024 0.000 1.130 371 I CB 1.024 39.030 38.000 0.010 0.000 1.262 371 I HN 0.390 nan 8.210 nan 0.000 0.454 372 I N 6.857 127.446 120.570 0.031 0.000 2.352 372 I HA 0.242 4.412 4.170 -0.001 0.000 0.290 372 I C 0.950 177.074 176.117 0.011 0.000 1.036 372 I CA 0.146 61.445 61.300 -0.002 0.000 1.336 372 I CB 1.102 39.100 38.000 -0.003 0.000 1.407 372 I HN 0.646 nan 8.210 nan 0.000 0.497 373 I N 3.380 123.944 120.570 -0.010 0.000 2.927 373 I HA 0.084 4.253 4.170 -0.001 0.000 0.268 373 I C 0.152 176.253 176.117 -0.026 0.000 1.153 373 I CA 0.829 62.124 61.300 -0.008 0.000 1.459 373 I CB 0.280 38.281 38.000 0.001 0.000 1.149 373 I HN 0.489 nan 8.210 nan 0.000 0.443 374 D N -0.449 119.930 120.400 -0.034 0.000 2.756 374 D HA 0.231 4.871 4.640 -0.001 0.000 0.226 374 D C -2.028 174.248 176.300 -0.040 0.000 1.186 374 D CA -1.263 52.716 54.000 -0.035 0.000 0.845 374 D CB 2.319 43.099 40.800 -0.033 0.000 1.610 374 D HN -0.283 nan 8.370 nan 0.000 0.465 375 P HA -0.063 nan 4.420 nan 0.000 0.215 375 P C -0.160 177.128 177.300 -0.019 0.000 1.157 375 P CA 1.427 64.519 63.100 -0.014 0.000 0.859 375 P CB 0.334 32.032 31.700 -0.003 0.000 0.786 376 K N -0.797 119.589 120.400 -0.024 0.000 2.371 376 K HA 0.621 4.940 4.320 -0.001 0.000 0.251 376 K C 0.034 176.619 176.600 -0.026 0.000 0.934 376 K CA -1.072 55.196 56.287 -0.032 0.000 0.798 376 K CB 1.675 34.145 32.500 -0.050 0.000 1.204 376 K HN -0.159 nan 8.250 nan 0.000 0.427 377 G N 0.902 109.694 108.800 -0.012 0.000 2.340 377 G HA2 0.397 4.356 3.960 -0.001 0.000 0.245 377 G HA3 0.397 4.356 3.960 -0.001 0.000 0.245 377 G C -0.666 174.254 174.900 0.033 0.000 1.294 377 G CA -0.122 45.009 45.100 0.051 0.000 0.896 377 G HN 0.791 nan 8.290 nan 0.000 0.522 378 A N 2.095 125.003 122.820 0.146 0.000 2.589 378 A HA 0.715 5.034 4.320 -0.001 0.000 0.296 378 A C -0.913 176.846 177.584 0.292 0.000 1.062 378 A CA -0.626 51.519 52.037 0.181 0.000 0.686 378 A CB 1.241 20.269 19.000 0.047 0.000 1.282 378 A HN 0.711 nan 8.150 nan 0.000 0.404 379 I N 1.237 122.055 120.570 0.412 0.000 2.499 379 I HA 0.439 4.608 4.170 -0.001 0.000 0.288 379 I C -0.506 175.735 176.117 0.206 0.000 1.048 379 I CA -0.175 61.272 61.300 0.246 0.000 1.062 379 I CB 2.198 40.297 38.000 0.165 0.000 1.238 379 I HN 0.749 nan 8.210 nan 0.000 0.426 380 E N 5.369 125.649 120.200 0.133 0.000 2.288 380 E HA 0.617 4.967 4.350 -0.001 0.000 0.268 380 E C -1.557 175.109 176.600 0.110 0.000 0.885 380 E CA -0.952 55.522 56.400 0.122 0.000 0.767 380 E CB 3.385 33.149 29.700 0.106 0.000 1.220 380 E HN 0.237 nan 8.360 nan 0.000 0.427 381 L N 2.723 124.017 121.223 0.118 0.000 2.415 381 L HA 0.310 4.650 4.340 -0.001 0.000 0.268 381 L C -1.107 175.831 176.870 0.113 0.000 0.984 381 L CA -0.411 54.508 54.840 0.132 0.000 0.853 381 L CB 1.244 43.398 42.059 0.159 0.000 1.215 381 L HN 0.348 nan 8.230 nan 0.000 0.419 382 K N 5.777 126.245 120.400 0.115 0.000 2.285 382 K HA 0.565 4.884 4.320 -0.001 0.000 0.286 382 K C -1.418 175.239 176.600 0.095 0.000 1.072 382 K CA -0.308 56.035 56.287 0.094 0.000 0.913 382 K CB 0.479 33.035 32.500 0.093 0.000 1.067 382 K HN 0.715 nan 8.250 nan 0.000 0.479 383 L N 3.083 124.347 121.223 0.068 0.000 2.309 383 L HA 0.405 4.744 4.340 -0.001 0.000 0.261 383 L C -0.113 176.781 176.870 0.041 0.000 1.021 383 L CA -1.291 53.581 54.840 0.055 0.000 0.823 383 L CB 2.032 44.115 42.059 0.039 0.000 1.366 383 L HN 0.661 nan 8.230 nan 0.000 0.423 384 N N 0.740 119.465 118.700 0.043 0.000 2.479 384 N HA 0.639 5.378 4.740 -0.001 0.000 0.285 384 N C -0.580 174.931 175.510 0.001 0.000 1.075 384 N CA -0.034 53.034 53.050 0.030 0.000 0.967 384 N CB 2.249 40.779 38.487 0.072 0.000 1.137 384 N HN 0.698 nan 8.380 nan 0.000 0.472 385 A N 1.636 124.428 122.820 -0.047 0.000 2.733 385 A HA 0.463 4.782 4.320 -0.001 0.000 0.299 385 A C -0.869 176.608 177.584 -0.178 0.000 1.252 385 A CA -0.614 51.378 52.037 -0.076 0.000 0.677 385 A CB 1.155 20.124 19.000 -0.052 0.000 1.361 385 A HN 0.544 nan 8.150 nan 0.000 0.528 386 K N 0.636 120.910 120.400 -0.212 0.000 2.130 386 K HA 0.527 4.847 4.320 -0.001 0.000 0.268 386 K C 0.154 176.586 176.600 -0.280 0.000 0.983 386 K CA 0.033 56.090 56.287 -0.383 0.000 0.893 386 K CB 0.929 33.193 32.500 -0.393 0.000 1.066 386 K HN 0.862 nan 8.250 nan 0.000 0.450 387 S N 1.276 116.785 115.700 -0.318 0.000 2.632 387 S HA 0.192 4.661 4.470 -0.001 0.000 0.267 387 S C 0.088 174.584 174.600 -0.173 0.000 1.276 387 S CA -0.940 57.140 58.200 -0.200 0.000 0.998 387 S CB 1.382 64.476 63.200 -0.176 0.000 0.953 387 S HN 0.323 nan 8.310 nan 0.000 0.547 388 V N 2.227 122.074 119.914 -0.112 0.000 2.162 388 V HA 0.367 4.486 4.120 -0.001 0.000 0.255 388 V C 0.115 176.167 176.094 -0.071 0.000 1.304 388 V CA 0.022 62.272 62.300 -0.083 0.000 1.198 388 V CB -1.393 30.397 31.823 -0.056 0.000 1.333 388 V HN 0.837 nan 8.190 nan 0.000 0.493 389 E N 1.128 121.278 120.200 -0.083 0.000 2.410 389 E HA 0.353 4.702 4.350 -0.001 0.000 0.269 389 E C -0.102 176.474 176.600 -0.039 0.000 0.937 389 E CA -0.882 55.484 56.400 -0.058 0.000 0.793 389 E CB 1.740 31.400 29.700 -0.066 0.000 1.314 389 E HN 0.229 nan 8.360 nan 0.000 0.447 390 D N 0.371 120.761 120.400 -0.018 0.000 2.097 390 D HA -0.047 4.592 4.640 -0.001 0.000 0.197 390 D C 0.472 176.784 176.300 0.019 0.000 0.984 390 D CA 0.998 54.999 54.000 0.002 0.000 0.826 390 D CB 0.025 40.828 40.800 0.006 0.000 0.973 390 D HN 0.365 nan 8.370 nan 0.000 0.460 391 A N 0.193 123.025 122.820 0.020 0.000 2.302 391 A HA 0.329 4.649 4.320 -0.001 0.000 0.285 391 A C -0.453 177.165 177.584 0.056 0.000 1.105 391 A CA -0.496 51.576 52.037 0.059 0.000 0.816 391 A CB 0.283 19.316 19.000 0.055 0.000 1.067 391 A HN 0.070 nan 8.150 nan 0.000 0.489 392 F N 2.379 122.326 119.950 -0.006 0.000 2.543 392 F HA 0.364 4.891 4.527 -0.001 0.000 0.375 392 F C 0.270 176.046 175.800 -0.041 0.000 1.075 392 F CA 0.907 58.892 58.000 -0.025 0.000 1.225 392 F CB 0.197 39.195 39.000 -0.002 0.000 1.099 392 F HN 0.673 nan 8.300 nan 0.000 0.561 393 N N 1.960 120.258 118.700 -0.671 0.000 2.710 393 N HA 0.356 5.096 4.740 -0.001 0.000 0.257 393 N C -1.332 173.828 175.510 -0.585 0.000 1.327 393 N CA -0.366 52.454 53.050 -0.385 0.000 0.861 393 N CB 1.847 40.223 38.487 -0.185 0.000 1.532 393 N HN 0.604 nan 8.380 nan 0.000 0.499 394 T N -1.538 112.814 114.554 -0.337 0.000 2.952 394 T HA 0.917 5.266 4.350 -0.001 0.000 0.286 394 T C -0.159 174.443 174.700 -0.163 0.000 1.024 394 T CA -0.660 61.261 62.100 -0.299 0.000 1.029 394 T CB 1.582 70.323 68.868 -0.211 0.000 1.094 394 T HN 0.780 nan 8.240 nan 0.000 0.515 395 R N -0.843 119.580 120.500 -0.129 0.000 2.733 395 R HA 0.672 5.012 4.340 -0.001 0.000 0.272 395 R C -1.129 175.146 176.300 -0.041 0.000 1.029 395 R CA -1.071 54.986 56.100 -0.072 0.000 0.888 395 R CB 0.756 31.008 30.300 -0.080 0.000 1.251 395 R HN 0.770 nan 8.270 nan 0.000 0.464 396 T N -0.290 114.256 114.554 -0.014 0.000 2.902 396 T HA 0.686 5.036 4.350 -0.001 0.000 0.283 396 T C 0.529 175.231 174.700 0.004 0.000 1.009 396 T CA -0.807 61.297 62.100 0.007 0.000 1.051 396 T CB 0.827 69.712 68.868 0.028 0.000 0.999 396 T HN 0.617 nan 8.240 nan 0.000 0.474 397 I N -1.352 119.225 120.570 0.012 0.000 2.934 397 I HA 0.703 4.873 4.170 -0.001 0.000 0.306 397 I C -1.484 174.653 176.117 0.033 0.000 1.110 397 I CA -1.187 60.121 61.300 0.014 0.000 1.019 397 I CB 2.578 40.580 38.000 0.003 0.000 1.227 397 I HN 0.403 nan 8.210 nan 0.000 0.434 398 D N 5.343 125.765 120.400 0.037 0.000 2.425 398 D HA 0.474 5.114 4.640 -0.001 0.000 0.240 398 D C -0.654 175.680 176.300 0.058 0.000 1.080 398 D CA -0.151 53.881 54.000 0.053 0.000 0.836 398 D CB 2.569 43.402 40.800 0.055 0.000 1.125 398 D HN 0.423 nan 8.370 nan 0.000 0.525 399 L N 1.415 122.681 121.223 0.072 0.000 2.312 399 L HA 0.703 5.043 4.340 -0.001 0.000 0.281 399 L C 0.942 177.875 176.870 0.106 0.000 1.070 399 L CA -0.667 54.221 54.840 0.081 0.000 0.805 399 L CB 1.540 43.649 42.059 0.083 0.000 1.174 399 L HN 0.318 nan 8.230 nan 0.000 0.434 400 G N 1.409 110.279 108.800 0.117 0.000 2.680 400 G HA2 0.586 4.545 3.960 -0.001 0.000 0.290 400 G HA3 0.586 4.545 3.960 -0.001 0.000 0.290 400 G C -2.614 172.422 174.900 0.227 0.000 1.355 400 G CA -0.474 44.717 45.100 0.151 0.000 0.903 400 G HN 0.682 nan 8.290 nan 0.000 0.474 401 W N 0.799 122.111 121.300 0.019 0.000 3.296 401 W HA 0.628 5.288 4.660 -0.001 0.000 0.314 401 W C -0.734 175.790 176.519 0.008 0.000 1.238 401 W CA -0.486 56.867 57.345 0.013 0.000 1.193 401 W CB 1.965 31.434 29.460 0.014 0.000 1.383 401 W HN 0.888 nan 8.180 nan 0.000 0.545 402 T N 1.518 115.433 114.554 -1.066 0.000 2.900 402 T HA 0.557 4.907 4.350 -0.001 0.000 0.303 402 T C -0.312 173.439 174.700 -1.582 0.000 1.142 402 T CA -0.668 60.804 62.100 -1.046 0.000 1.007 402 T CB 0.696 69.292 68.868 -0.453 0.000 1.156 402 T HN 1.214 nan 8.240 nan 0.000 0.490 403 V N 1.553 120.804 119.914 -1.105 0.000 2.673 403 V HA 0.484 4.603 4.120 -0.001 0.000 0.303 403 V C 0.765 176.633 176.094 -0.376 0.000 1.046 403 V CA -0.216 61.714 62.300 -0.618 0.000 1.126 403 V CB -0.490 31.212 31.823 -0.201 0.000 0.934 403 V HN 1.244 nan 8.190 nan 0.000 0.487 404 S N 2.542 118.107 115.700 -0.226 0.000 2.655 404 S HA 0.228 4.698 4.470 -0.001 0.000 0.265 404 S C 0.708 175.260 174.600 -0.081 0.000 1.240 404 S CA -0.027 58.091 58.200 -0.135 0.000 0.986 404 S CB 1.043 64.206 63.200 -0.061 0.000 0.985 404 S HN 0.807 nan 8.310 nan 0.000 0.562 405 D N 0.426 120.790 120.400 -0.061 0.000 2.144 405 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 405 D C 1.750 178.037 176.300 -0.021 0.000 0.984 405 D CA 1.411 55.387 54.000 -0.041 0.000 0.834 405 D CB -0.130 40.649 40.800 -0.035 0.000 0.955 405 D HN 0.835 nan 8.370 nan 0.000 0.465 406 E N 0.702 120.895 120.200 -0.012 0.000 2.110 406 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 406 E C 1.350 177.959 176.600 0.015 0.000 0.988 406 E CA 0.955 57.356 56.400 0.003 0.000 0.804 406 E CB 0.247 29.953 29.700 0.010 0.000 0.745 406 E HN 0.115 nan 8.360 nan 0.000 0.458 407 D N 0.943 121.355 120.400 0.020 0.000 2.084 407 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 407 D C 1.973 178.291 176.300 0.030 0.000 0.990 407 D CA 1.724 55.750 54.000 0.043 0.000 0.826 407 D CB -0.296 40.549 40.800 0.076 0.000 0.971 407 D HN 0.385 nan 8.370 nan 0.000 0.453 408 K N 1.375 121.779 120.400 0.007 0.000 2.283 408 K HA -0.132 4.187 4.320 -0.001 0.000 0.202 408 K C 1.803 178.411 176.600 0.013 0.000 1.048 408 K CA 1.107 57.398 56.287 0.006 0.000 0.948 408 K CB -0.131 32.360 32.500 -0.014 0.000 0.742 408 K HN 0.126 nan 8.250 nan 0.000 0.458 409 K N 0.239 120.645 120.400 0.010 0.000 2.305 409 K HA 0.024 4.343 4.320 -0.001 0.000 0.199 409 K C 0.812 177.425 176.600 0.022 0.000 1.047 409 K CA 0.872 57.166 56.287 0.012 0.000 0.976 409 K CB 0.147 32.648 32.500 0.001 0.000 0.765 409 K HN 0.026 nan 8.250 nan 0.000 0.474 410 N N 0.598 119.314 118.700 0.027 0.000 2.236 410 N HA 0.029 4.769 4.740 -0.001 0.000 0.196 410 N C -0.629 174.907 175.510 0.043 0.000 1.114 410 N CA 0.218 53.289 53.050 0.034 0.000 0.859 410 N CB 0.864 39.371 38.487 0.034 0.000 0.982 410 N HN 0.061 nan 8.380 nan 0.000 0.493 411 T N 3.261 117.840 114.554 0.042 0.000 2.834 411 T HA 0.221 4.570 4.350 -0.001 0.000 0.298 411 T C -2.253 172.476 174.700 0.048 0.000 0.966 411 T CA -0.690 61.435 62.100 0.042 0.000 1.141 411 T CB 1.090 69.980 68.868 0.037 0.000 0.905 411 T HN 0.028 nan 8.240 nan 0.000 0.535 412 P HA 0.181 nan 4.420 nan 0.000 0.272 412 P C 0.131 177.464 177.300 0.055 0.000 1.223 412 P CA -0.535 62.600 63.100 0.058 0.000 0.784 412 P CB 0.573 32.305 31.700 0.054 0.000 0.923 413 E N 2.810 123.055 120.200 0.075 0.000 2.366 413 E HA 0.053 4.402 4.350 -0.001 0.000 0.266 413 E C -1.626 175.013 176.600 0.066 0.000 1.051 413 E CA -1.442 55.009 56.400 0.085 0.000 0.884 413 E CB -0.150 29.622 29.700 0.120 0.000 1.006 413 E HN 0.292 nan 8.360 nan 0.000 0.417 414 P HA -0.202 nan 4.420 nan 0.000 0.216 414 P C 0.938 178.176 177.300 -0.104 0.000 1.157 414 P CA 1.551 64.607 63.100 -0.073 0.000 0.880 414 P CB -0.035 31.589 31.700 -0.127 0.000 0.791 415 Y N -0.390 119.969 120.300 0.098 0.000 2.274 415 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 415 Y C 2.628 178.611 175.900 0.139 0.000 1.145 415 Y CA 1.407 59.589 58.100 0.137 0.000 1.203 415 Y CB -0.737 37.781 38.460 0.097 0.000 0.984 415 Y HN 0.107 nan 8.280 nan 0.000 0.533 416 E N 0.384 120.710 120.200 0.210 0.000 2.072 416 E HA -0.244 4.105 4.350 -0.001 0.000 0.190 416 E C 2.351 179.039 176.600 0.146 0.000 0.982 416 E CA 0.840 57.336 56.400 0.159 0.000 0.803 416 E CB -0.004 29.762 29.700 0.109 0.000 0.755 416 E HN 0.188 nan 8.360 nan 0.000 0.453 417 R N 0.879 121.438 120.500 0.098 0.000 2.083 417 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 417 R C 2.191 178.545 176.300 0.091 0.000 1.137 417 R CA 2.133 58.269 56.100 0.059 0.000 0.951 417 R CB -0.582 29.717 30.300 -0.002 0.000 0.851 417 R HN 0.286 nan 8.270 nan 0.000 0.434 418 M N -0.599 119.063 119.600 0.102 0.000 2.132 418 M HA -0.058 4.422 4.480 -0.001 0.000 0.263 418 M C 2.262 178.769 176.300 0.346 0.000 1.065 418 M CA 1.606 57.036 55.300 0.217 0.000 1.122 418 M CB -0.270 32.425 32.600 0.159 0.000 1.365 418 M HN 0.112 nan 8.290 nan 0.000 0.411 419 I N -0.919 119.822 120.570 0.285 0.000 2.252 419 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 419 I C 2.485 178.681 176.117 0.131 0.000 1.102 419 I CA 1.499 62.934 61.300 0.225 0.000 1.385 419 I CB -0.620 37.539 38.000 0.265 0.000 1.064 419 I HN 0.371 nan 8.210 nan 0.000 0.414 420 H N 0.838 119.914 119.070 0.010 0.000 2.319 420 H HA -0.224 4.332 4.556 -0.001 0.000 0.299 420 H C 1.871 177.156 175.328 -0.072 0.000 1.092 420 H CA 1.730 57.724 56.048 -0.090 0.000 1.302 420 H CB 0.223 29.889 29.762 -0.161 0.000 1.373 420 H HN 0.227 nan 8.280 nan 0.000 0.497 421 D N -0.527 119.965 120.400 0.153 0.000 2.123 421 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 421 D C 2.115 178.433 176.300 0.030 0.000 0.992 421 D CA 1.722 55.802 54.000 0.132 0.000 0.833 421 D CB -0.556 40.438 40.800 0.324 0.000 0.954 421 D HN 0.413 nan 8.370 nan 0.000 0.455 422 T N 0.610 115.079 114.554 -0.142 0.000 2.788 422 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 422 T C 2.109 176.463 174.700 -0.576 0.000 1.044 422 T CA 0.868 62.509 62.100 -0.764 0.000 1.139 422 T CB -0.099 68.209 68.868 -0.933 0.000 0.867 422 T HN 0.183 nan 8.240 nan 0.000 0.454 423 M N 1.310 120.749 119.600 -0.268 0.000 2.117 423 M HA -0.057 4.423 4.480 -0.001 0.000 0.262 423 M C 1.954 178.137 176.300 -0.195 0.000 1.065 423 M CA 1.207 56.392 55.300 -0.191 0.000 1.114 423 M CB -0.467 32.108 32.600 -0.042 0.000 1.361 423 M HN 0.071 nan 8.290 nan 0.000 0.408 424 N N 0.295 118.948 118.700 -0.078 0.000 2.520 424 N HA -0.008 4.731 4.740 -0.001 0.000 0.185 424 N C 1.048 176.508 175.510 -0.084 0.000 1.068 424 N CA 1.157 54.184 53.050 -0.039 0.000 0.911 424 N CB -0.277 38.211 38.487 0.002 0.000 0.961 424 N HN 0.568 nan 8.380 nan 0.000 0.446 425 G N 1.186 109.884 108.800 -0.171 0.000 2.221 425 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.265 425 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.265 425 G C -0.528 174.454 174.900 0.137 0.000 1.041 425 G CA 0.367 45.441 45.100 -0.044 0.000 0.807 425 G HN 0.436 nan 8.290 nan 0.000 0.502 426 D N -0.470 120.035 120.400 0.174 0.000 2.329 426 D HA 0.554 5.193 4.640 -0.001 0.000 0.232 426 D C 1.300 177.807 176.300 0.345 0.000 1.088 426 D CA 0.208 54.318 54.000 0.184 0.000 0.835 426 D CB 0.666 41.537 40.800 0.118 0.000 1.078 426 D HN 0.187 nan 8.370 nan 0.000 0.495 427 G N 1.962 110.878 108.800 0.193 0.000 3.189 427 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.225 427 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.225 427 G C 1.241 176.281 174.900 0.233 0.000 1.159 427 G CA -0.112 45.108 45.100 0.201 0.000 0.763 427 G HN 0.476 nan 8.290 nan 0.000 0.549 428 S N 1.560 117.346 115.700 0.142 0.000 2.387 428 S HA -0.129 4.341 4.470 -0.001 0.000 0.230 428 S C 1.633 176.308 174.600 0.125 0.000 1.035 428 S CA 0.829 59.062 58.200 0.057 0.000 1.014 428 S CB -0.076 63.109 63.200 -0.024 0.000 0.836 428 S HN 0.415 nan 8.310 nan 0.000 0.466 429 N N 0.418 119.192 118.700 0.123 0.000 2.320 429 N HA 0.311 5.051 4.740 -0.001 0.000 0.237 429 N C -0.971 174.328 175.510 -0.351 0.000 1.129 429 N CA 0.147 53.179 53.050 -0.029 0.000 0.854 429 N CB 0.149 38.566 38.487 -0.116 0.000 1.083 429 N HN 0.286 nan 8.380 nan 0.000 0.504 430 F N 0.438 120.433 119.950 0.074 0.000 2.579 430 F HA 0.606 5.132 4.527 -0.001 0.000 0.324 430 F C 0.576 176.371 175.800 -0.009 0.000 1.058 430 F CA -1.282 56.749 58.000 0.052 0.000 0.944 430 F CB 1.069 40.089 39.000 0.033 0.000 1.245 430 F HN -0.174 nan 8.300 nan 0.000 0.477 431 A N 1.322 124.246 122.820 0.172 0.000 2.351 431 A HA 0.490 4.810 4.320 -0.001 0.000 0.257 431 A C -0.609 176.982 177.584 0.011 0.000 1.087 431 A CA -0.404 51.663 52.037 0.050 0.000 0.798 431 A CB 0.142 19.164 19.000 0.036 0.000 1.033 431 A HN 0.739 nan 8.150 nan 0.000 0.488 432 D N -0.051 120.315 120.400 -0.056 0.000 2.374 432 D HA 0.033 4.672 4.640 -0.001 0.000 0.239 432 D C 0.900 177.165 176.300 -0.059 0.000 0.991 432 D CA -0.792 53.184 54.000 -0.040 0.000 0.960 432 D CB 0.529 41.304 40.800 -0.042 0.000 1.284 432 D HN 0.739 nan 8.370 nan 0.000 0.512 433 W N 1.938 123.158 121.300 -0.135 0.000 2.318 433 W HA -0.251 4.409 4.660 -0.001 0.000 0.313 433 W C 1.480 177.918 176.519 -0.135 0.000 1.221 433 W CA 1.670 58.939 57.345 -0.127 0.000 1.266 433 W CB -0.159 29.251 29.460 -0.084 0.000 1.150 433 W HN 0.559 nan 8.180 nan 0.000 0.496 434 N N 0.269 118.755 118.700 -0.357 0.000 2.069 434 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 434 N C 1.954 177.121 175.510 -0.572 0.000 1.031 434 N CA 2.039 54.831 53.050 -0.430 0.000 0.852 434 N CB -0.765 37.630 38.487 -0.154 0.000 1.018 434 N HN 0.206 nan 8.380 nan 0.000 0.423 435 G N 0.775 109.221 108.800 -0.590 0.000 2.421 435 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 435 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 435 G C 1.692 176.068 174.900 -0.873 0.000 1.171 435 G CA 0.709 45.166 45.100 -1.071 0.000 0.775 435 G HN 0.218 nan 8.290 nan 0.000 0.543 436 V N 0.775 120.252 119.914 -0.729 0.000 2.343 436 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 436 V C 3.033 178.697 176.094 -0.715 0.000 1.051 436 V CA 2.217 63.999 62.300 -0.864 0.000 1.036 436 V CB -0.339 30.959 31.823 -0.874 0.000 0.654 436 V HN 0.483 nan 8.190 nan 0.000 0.451 437 S N -0.229 114.881 115.700 -0.984 0.000 2.343 437 S HA -0.159 4.311 4.470 -0.001 0.000 0.219 437 S C 1.994 176.299 174.600 -0.493 0.000 1.033 437 S CA 1.588 59.287 58.200 -0.835 0.000 1.014 437 S CB -0.244 62.331 63.200 -1.041 0.000 0.915 437 S HN 0.383 nan 8.310 nan 0.000 0.435 438 I N 2.351 122.640 120.570 -0.467 0.000 2.163 438 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 438 I C 2.907 178.886 176.117 -0.231 0.000 1.085 438 I CA 1.531 62.640 61.300 -0.319 0.000 1.347 438 I CB -2.026 35.782 38.000 -0.320 0.000 1.044 438 I HN 0.392 nan 8.210 nan 0.000 0.408 439 A N -0.060 122.594 122.820 -0.275 0.000 1.892 439 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 439 A C 2.273 179.816 177.584 -0.069 0.000 1.188 439 A CA 1.914 53.875 52.037 -0.127 0.000 0.631 439 A CB -1.282 17.704 19.000 -0.023 0.000 0.822 439 A HN 0.539 nan 8.150 nan 0.000 0.447 440 W N -0.132 121.095 121.300 -0.122 0.000 2.355 440 W HA -0.143 4.517 4.660 -0.001 0.000 0.309 440 W C 2.502 178.810 176.519 -0.352 0.000 1.206 440 W CA 1.619 58.840 57.345 -0.206 0.000 1.284 440 W CB -0.024 29.234 29.460 -0.337 0.000 1.145 440 W HN 0.239 nan 8.180 nan 0.000 0.502 441 K N -0.837 119.427 120.400 -0.227 0.000 2.057 441 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 441 K C 1.852 178.383 176.600 -0.115 0.000 1.049 441 K CA 1.647 57.792 56.287 -0.236 0.000 0.931 441 K CB -0.709 31.641 32.500 -0.249 0.000 0.714 441 K HN 0.085 nan 8.250 nan 0.000 0.440 442 F N 1.214 121.031 119.950 -0.222 0.000 2.102 442 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 442 F C 1.972 177.620 175.800 -0.254 0.000 1.105 442 F CA 1.203 59.053 58.000 -0.251 0.000 1.239 442 F CB -0.306 38.537 39.000 -0.261 0.000 0.991 442 F HN -0.272 nan 8.300 nan 0.000 0.474 443 V N 0.394 120.199 119.914 -0.182 0.000 2.358 443 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 443 V C 2.092 178.044 176.094 -0.238 0.000 1.047 443 V CA 2.192 64.326 62.300 -0.277 0.000 1.035 443 V CB -0.659 31.031 31.823 -0.223 0.000 0.658 443 V HN 0.288 nan 8.190 nan 0.000 0.452 444 D N 0.399 120.766 120.400 -0.056 0.000 2.182 444 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 444 D C 2.182 178.393 176.300 -0.149 0.000 0.986 444 D CA 1.605 55.596 54.000 -0.014 0.000 0.847 444 D CB -0.148 40.695 40.800 0.071 0.000 0.942 444 D HN 0.464 nan 8.370 nan 0.000 0.467 445 A N 0.365 123.037 122.820 -0.247 0.000 1.972 445 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 445 A C 2.317 179.679 177.584 -0.369 0.000 1.169 445 A CA 0.810 52.682 52.037 -0.275 0.000 0.635 445 A CB -0.443 18.367 19.000 -0.316 0.000 0.810 445 A HN 0.202 nan 8.150 nan 0.000 0.446 446 I N -0.952 119.296 120.570 -0.537 0.000 2.339 446 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 446 I C 2.601 178.285 176.117 -0.721 0.000 1.096 446 I CA 1.067 61.922 61.300 -0.741 0.000 1.408 446 I CB -0.276 37.153 38.000 -0.951 0.000 1.092 446 I HN 0.162 nan 8.210 nan 0.000 0.423 447 S N 1.049 116.497 115.700 -0.421 0.000 2.370 447 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 447 S C 2.290 176.811 174.600 -0.131 0.000 1.033 447 S CA 1.442 59.519 58.200 -0.204 0.000 1.011 447 S CB -0.454 62.711 63.200 -0.059 0.000 0.852 447 S HN 0.533 nan 8.310 nan 0.000 0.457 448 A N 1.223 123.958 122.820 -0.141 0.000 1.865 448 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 448 A C 2.453 180.000 177.584 -0.061 0.000 1.191 448 A CA 1.968 53.958 52.037 -0.078 0.000 0.623 448 A CB -1.143 17.811 19.000 -0.077 0.000 0.826 448 A HN 0.585 nan 8.150 nan 0.000 0.444 449 V N -2.289 117.554 119.914 -0.119 0.000 2.667 449 V HA -0.155 3.965 4.120 -0.001 0.000 0.252 449 V C 2.137 178.299 176.094 0.113 0.000 1.065 449 V CA 1.823 64.103 62.300 -0.034 0.000 1.083 449 V CB -0.977 30.812 31.823 -0.057 0.000 0.692 449 V HN 0.530 nan 8.190 nan 0.000 0.468 450 Y N 2.579 122.858 120.300 -0.035 0.000 2.220 450 Y HA -0.032 4.518 4.550 -0.001 0.000 0.291 450 Y C 3.143 179.032 175.900 -0.019 0.000 1.129 450 Y CA 1.738 59.823 58.100 -0.024 0.000 1.161 450 Y CB -1.575 36.865 38.460 -0.033 0.000 0.997 450 Y HN 0.569 nan 8.280 nan 0.000 0.522 451 T N -2.296 112.341 114.554 0.138 0.000 2.962 451 T HA 0.015 4.364 4.350 -0.001 0.000 0.270 451 T C 1.827 176.559 174.700 0.054 0.000 1.088 451 T CA 0.891 63.035 62.100 0.074 0.000 1.127 451 T CB -0.447 68.448 68.868 0.045 0.000 0.883 451 T HN 0.198 nan 8.240 nan 0.000 0.493 452 A N 1.073 123.926 122.820 0.055 0.000 2.251 452 A HA 0.313 4.632 4.320 -0.001 0.000 0.209 452 A C 0.965 178.576 177.584 0.046 0.000 1.187 452 A CA 0.545 52.605 52.037 0.039 0.000 0.823 452 A CB -0.708 18.308 19.000 0.026 0.000 0.846 452 A HN 0.497 nan 8.150 nan 0.000 0.486 453 D N -1.006 119.433 120.400 0.066 0.000 2.708 453 D HA -0.125 4.515 4.640 -0.001 0.000 0.236 453 D C 0.346 176.680 176.300 0.056 0.000 1.146 453 D CA 1.005 55.038 54.000 0.055 0.000 0.662 453 D CB -0.636 40.181 40.800 0.029 0.000 1.059 453 D HN 0.337 nan 8.370 nan 0.000 0.428 454 K N -0.896 119.554 120.400 0.082 0.000 2.437 454 K HA 0.572 4.892 4.320 -0.001 0.000 0.205 454 K C 0.279 176.932 176.600 0.088 0.000 1.026 454 K CA 0.312 56.639 56.287 0.067 0.000 1.153 454 K CB 0.679 33.208 32.500 0.048 0.000 0.863 454 K HN 0.336 nan 8.250 nan 0.000 0.502 455 A N 1.577 124.468 122.820 0.117 0.000 2.539 455 A HA 0.661 4.980 4.320 -0.001 0.000 0.296 455 A C -2.860 174.751 177.584 0.046 0.000 1.073 455 A CA -1.405 50.707 52.037 0.125 0.000 0.700 455 A CB 1.284 20.462 19.000 0.295 0.000 1.296 455 A HN -0.106 nan 8.150 nan 0.000 0.405 456 P HA 0.353 nan 4.420 nan 0.000 0.272 456 P C -0.895 176.378 177.300 -0.044 0.000 1.230 456 P CA -0.327 62.773 63.100 0.001 0.000 0.788 456 P CB 0.563 32.275 31.700 0.019 0.000 0.949 457 L N 2.091 123.287 121.223 -0.045 0.000 2.318 457 L HA 0.328 4.668 4.340 -0.001 0.000 0.277 457 L C 0.087 176.951 176.870 -0.010 0.000 1.008 457 L CA -0.691 54.111 54.840 -0.064 0.000 0.846 457 L CB 1.117 43.131 42.059 -0.075 0.000 1.220 457 L HN 0.333 nan 8.230 nan 0.000 0.423 458 E N 1.942 122.158 120.200 0.026 0.000 2.345 458 E HA 0.423 4.772 4.350 -0.001 0.000 0.259 458 E C -0.632 176.012 176.600 0.074 0.000 1.117 458 E CA 0.058 56.494 56.400 0.059 0.000 0.913 458 E CB 1.341 31.096 29.700 0.092 0.000 1.057 458 E HN 0.480 nan 8.360 nan 0.000 0.432 459 T N 1.520 116.116 114.554 0.071 0.000 2.908 459 T HA 0.636 4.985 4.350 -0.001 0.000 0.290 459 T C -1.300 173.469 174.700 0.116 0.000 1.034 459 T CA -0.601 61.523 62.100 0.039 0.000 1.010 459 T CB 0.572 69.436 68.868 -0.008 0.000 1.068 459 T HN 0.414 nan 8.240 nan 0.000 0.481 460 Y N -0.880 119.402 120.300 -0.031 0.000 2.581 460 Y HA 0.669 5.219 4.550 -0.001 0.000 0.337 460 Y C -0.635 175.268 175.900 0.005 0.000 1.108 460 Y CA -1.536 56.528 58.100 -0.059 0.000 1.033 460 Y CB 1.153 39.507 38.460 -0.178 0.000 1.318 460 Y HN 0.473 nan 8.280 nan 0.000 0.459 461 K N 1.976 122.442 120.400 0.110 0.000 2.412 461 K HA 0.307 4.627 4.320 -0.001 0.000 0.281 461 K C -0.366 176.305 176.600 0.117 0.000 1.027 461 K CA -0.046 56.279 56.287 0.062 0.000 0.989 461 K CB 0.515 33.047 32.500 0.054 0.000 0.935 461 K HN 0.827 nan 8.250 nan 0.000 0.475 462 S N 2.010 117.759 115.700 0.082 0.000 2.533 462 S HA 0.248 4.717 4.470 -0.001 0.000 0.282 462 S C 0.969 175.653 174.600 0.141 0.000 1.304 462 S CA 0.586 58.870 58.200 0.140 0.000 1.063 462 S CB 0.919 64.235 63.200 0.193 0.000 0.881 462 S HN 0.939 nan 8.310 nan 0.000 0.493 463 G N 2.179 111.067 108.800 0.147 0.000 2.218 463 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 463 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 463 G C 0.310 175.229 174.900 0.031 0.000 0.994 463 G CA 0.107 45.241 45.100 0.057 0.000 0.637 463 G HN 1.024 nan 8.290 nan 0.000 0.505 464 S N -0.546 115.190 115.700 0.060 0.000 2.666 464 S HA 0.775 5.244 4.470 -0.001 0.000 0.279 464 S C 1.191 175.763 174.600 -0.047 0.000 1.149 464 S CA -0.184 58.016 58.200 0.001 0.000 1.020 464 S CB 0.918 64.127 63.200 0.016 0.000 1.127 464 S HN 0.011 nan 8.310 nan 0.000 0.537 465 M N 1.045 120.569 119.600 -0.128 0.000 2.419 465 M HA 0.341 4.821 4.480 -0.001 0.000 0.252 465 M C 0.916 176.967 176.300 -0.415 0.000 1.143 465 M CA 0.545 55.727 55.300 -0.197 0.000 0.985 465 M CB -0.761 31.725 32.600 -0.189 0.000 1.489 465 M HN 1.093 nan 8.290 nan 0.000 0.484 466 G N 1.319 109.775 108.800 -0.573 0.000 2.354 466 G HA2 0.012 3.971 3.960 -0.001 0.000 0.582 466 G HA3 0.012 3.971 3.960 -0.001 0.000 0.582 466 G C -3.207 171.350 174.900 -0.571 0.000 1.316 466 G CA -1.198 43.203 45.100 -1.164 0.000 0.995 466 G HN 0.049 nan 8.290 nan 0.000 0.573 467 P HA 0.224 nan 4.420 nan 0.000 0.274 467 P C 0.787 178.044 177.300 -0.072 0.000 1.237 467 P CA 0.171 63.190 63.100 -0.135 0.000 0.793 467 P CB 0.859 32.526 31.700 -0.054 0.000 0.977 468 E N 1.140 121.334 120.200 -0.011 0.000 2.409 468 E HA -0.111 4.239 4.350 -0.001 0.000 0.198 468 E C 1.599 178.227 176.600 0.048 0.000 1.024 468 E CA 0.801 57.212 56.400 0.018 0.000 0.861 468 E CB -0.588 29.122 29.700 0.017 0.000 0.788 468 E HN 0.408 nan 8.360 nan 0.000 0.521 469 A N 1.397 124.249 122.820 0.054 0.000 2.019 469 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 469 A C 2.335 179.996 177.584 0.128 0.000 1.164 469 A CA 1.481 53.565 52.037 0.079 0.000 0.644 469 A CB -0.568 18.483 19.000 0.086 0.000 0.805 469 A HN 0.325 nan 8.150 nan 0.000 0.449 470 S N -0.371 115.430 115.700 0.168 0.000 2.383 470 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 470 S C 1.626 176.436 174.600 0.350 0.000 1.026 470 S CA 1.522 59.913 58.200 0.318 0.000 0.981 470 S CB -0.400 63.001 63.200 0.336 0.000 0.818 470 S HN 0.597 nan 8.310 nan 0.000 0.472 471 D N 0.970 121.509 120.400 0.231 0.000 2.149 471 D HA -0.017 4.622 4.640 -0.001 0.000 0.201 471 D C 2.009 178.322 176.300 0.022 0.000 0.972 471 D CA 0.828 54.916 54.000 0.147 0.000 0.835 471 D CB -0.180 40.686 40.800 0.110 0.000 0.966 471 D HN 0.453 nan 8.370 nan 0.000 0.476 472 K N 0.446 120.869 120.400 0.038 0.000 2.152 472 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 472 K C 2.114 178.712 176.600 -0.003 0.000 1.048 472 K CA 0.317 56.610 56.287 0.011 0.000 0.933 472 K CB -0.175 32.339 32.500 0.023 0.000 0.721 472 K HN 0.047 nan 8.250 nan 0.000 0.447 473 L N 1.221 122.456 121.223 0.020 0.000 1.989 473 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 473 L C 1.908 178.755 176.870 -0.039 0.000 1.071 473 L CA 1.686 56.546 54.840 0.033 0.000 0.749 473 L CB -0.410 41.703 42.059 0.090 0.000 0.890 473 L HN 0.023 nan 8.230 nan 0.000 0.431 474 L N -0.336 120.719 121.223 -0.279 0.000 2.109 474 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 474 L C 2.658 179.380 176.870 -0.246 0.000 1.086 474 L CA 1.686 56.206 54.840 -0.534 0.000 0.760 474 L CB -1.465 39.953 42.059 -1.068 0.000 0.910 474 L HN 0.313 nan 8.230 nan 0.000 0.437 475 A N -0.304 122.418 122.820 -0.162 0.000 2.024 475 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 475 A C 2.472 180.033 177.584 -0.039 0.000 1.164 475 A CA 1.561 53.546 52.037 -0.087 0.000 0.643 475 A CB -0.815 18.153 19.000 -0.054 0.000 0.806 475 A HN 0.371 nan 8.150 nan 0.000 0.451 476 A N -0.238 122.573 122.820 -0.015 0.000 2.070 476 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 476 A C 1.496 179.103 177.584 0.037 0.000 1.159 476 A CA 1.520 53.567 52.037 0.017 0.000 0.656 476 A CB -0.302 18.718 19.000 0.034 0.000 0.800 476 A HN 0.520 nan 8.150 nan 0.000 0.453 477 N N -1.163 117.563 118.700 0.043 0.000 2.204 477 N HA 0.223 4.963 4.740 -0.001 0.000 0.219 477 N C 0.820 176.344 175.510 0.023 0.000 1.151 477 N CA 0.771 53.858 53.050 0.061 0.000 0.867 477 N CB 0.660 39.226 38.487 0.132 0.000 1.043 477 N HN 0.528 nan 8.380 nan 0.000 0.516 478 G N 1.141 109.935 108.800 -0.010 0.000 2.198 478 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 478 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 478 G C -0.658 174.212 174.900 -0.050 0.000 1.042 478 G CA 0.124 45.210 45.100 -0.023 0.000 0.791 478 G HN 0.256 nan 8.290 nan 0.000 0.502 479 D N -0.377 119.960 120.400 -0.107 0.000 2.414 479 D HA 0.867 5.506 4.640 -0.001 0.000 0.241 479 D C 0.268 176.396 176.300 -0.288 0.000 1.008 479 D CA 0.552 54.439 54.000 -0.188 0.000 1.001 479 D CB 1.952 42.607 40.800 -0.241 0.000 1.277 479 D HN 0.982 nan 8.370 nan 0.000 0.538 480 A N 0.000 122.629 122.820 -0.319 0.000 2.594 480 A HA 0.481 4.801 4.320 -0.001 0.000 0.295 480 A C -1.810 175.612 177.584 -0.271 0.000 1.071 480 A CA -0.874 50.987 52.037 -0.293 0.000 0.685 480 A CB 0.626 19.559 19.000 -0.111 0.000 1.285 480 A HN 0.492 nan 8.150 nan 0.000 0.405 481 W N 1.656 122.886 121.300 -0.117 0.000 2.264 481 W HA 0.315 4.974 4.660 -0.001 0.000 0.331 481 W C 1.610 178.117 176.519 -0.019 0.000 1.364 481 W CA 0.719 58.026 57.345 -0.063 0.000 1.253 481 W CB 1.105 30.548 29.460 -0.028 0.000 1.215 481 W HN 0.741 nan 8.180 nan 0.000 0.561 482 V N 4.583 124.658 119.914 0.268 0.000 2.407 482 V HA -0.062 4.058 4.120 -0.001 0.000 0.245 482 V C 0.663 176.889 176.094 0.221 0.000 1.041 482 V CA 0.775 63.186 62.300 0.184 0.000 1.040 482 V CB -0.793 31.113 31.823 0.138 0.000 0.671 482 V HN 0.348 nan 8.190 nan 0.000 0.455 483 F N 1.987 122.013 119.950 0.127 0.000 2.494 483 F HA 0.445 4.971 4.527 -0.001 0.000 0.369 483 F C 1.090 176.918 175.800 0.046 0.000 1.098 483 F CA -0.367 57.673 58.000 0.067 0.000 1.154 483 F CB 0.803 39.827 39.000 0.040 0.000 1.103 483 F HN -0.004 nan 8.300 nan 0.000 0.549 484 K N 3.886 123.995 120.400 -0.485 0.000 2.426 484 K HA 0.395 4.715 4.320 -0.001 0.000 0.193 484 K C 0.470 176.713 176.600 -0.596 0.000 1.028 484 K CA 0.651 56.698 56.287 -0.400 0.000 1.047 484 K CB -0.171 32.199 32.500 -0.217 0.000 0.821 484 K HN 0.919 nan 8.250 nan 0.000 0.513 485 G N 0.000 108.040 108.800 -1.267 0.000 5.446 485 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 485 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 485 G CA 0.000 44.605 45.100 -0.824 0.000 0.502 485 G HN 0.000 nan 8.290 nan 0.000 0.925