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 2vvf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRSFLNLNSI PNVAAGNSCS IKLPIGQTYE VIDLRYSGVT PSQIKNVRVE DATA SEQUENCE LDGRLLSTYK TLNDLILENT RHKRKIKAGV VSFHFVRPEM KGVNVTDLVQ DATA SEQUENCE QRMFALGTVG LTTCEIKFDI DEAAAGPKLS AIAQKSVGTA PSWLTMRRNF DATA SEQUENCE FKQLNNGTTE IADLPRPVGY RIAAIHIKAA GVDAVEFQID GTKWRDLLKK DATA SEQUENCE ADNDYILEQY GKAVLDNTYT IDFMLEGDVY QSVLLDQMIQ DLRLKIDSTM DATA SEQUENCE DEQAEIIVEY MGVWSRNGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 R N 0.746 121.227 120.500 -0.032 0.000 2.549 2 R HA 0.756 5.096 4.340 -0.000 0.000 0.267 2 R C -0.541 175.741 176.300 -0.029 0.000 1.045 2 R CA -0.516 55.598 56.100 0.023 0.000 1.115 2 R CB 1.538 31.928 30.300 0.149 0.000 1.121 2 R HN 0.648 nan 8.270 nan 0.000 0.543 3 S N 1.005 116.760 115.700 0.091 0.000 2.519 3 S HA 0.524 4.994 4.470 -0.000 0.000 0.309 3 S C -0.995 173.839 174.600 0.391 0.000 1.100 3 S CA -0.890 57.369 58.200 0.098 0.000 1.059 3 S CB 0.932 64.157 63.200 0.042 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.637 122.587 119.950 0.001 0.000 2.361 4 F HA 0.617 5.144 4.527 0.000 0.000 0.364 4 F C -0.430 175.378 175.800 0.014 0.000 1.120 4 F CA -1.761 56.246 58.000 0.012 0.000 1.102 4 F CB 0.882 39.890 39.000 0.014 0.000 1.183 4 F HN 0.389 nan 8.300 nan 0.000 0.476 5 L N 3.693 125.026 121.223 0.183 0.000 2.346 5 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 5 L C 0.050 176.972 176.870 0.086 0.000 1.007 5 L CA -0.639 54.270 54.840 0.114 0.000 0.818 5 L CB 1.519 43.633 42.059 0.091 0.000 1.284 5 L HN 0.327 nan 8.230 nan 0.000 0.424 6 N N 2.773 121.514 118.700 0.069 0.000 2.482 6 N HA 0.177 4.917 4.740 -0.000 0.000 0.242 6 N C -0.412 175.128 175.510 0.050 0.000 1.100 6 N CA -0.535 52.546 53.050 0.052 0.000 0.946 6 N CB 0.571 39.083 38.487 0.043 0.000 1.227 6 N HN 0.326 nan 8.380 nan 0.000 0.508 7 L N 2.314 123.569 121.223 0.053 0.000 2.516 7 L HA -0.070 4.270 4.340 -0.000 0.000 0.288 7 L C 1.083 177.976 176.870 0.038 0.000 1.246 7 L CA 0.487 55.358 54.840 0.052 0.000 0.844 7 L CB -0.032 42.053 42.059 0.044 0.000 1.106 7 L HN 0.390 nan 8.230 nan 0.000 0.509 8 N N 0.408 119.129 118.700 0.034 0.000 2.374 8 N HA -0.064 4.676 4.740 -0.000 0.000 0.241 8 N C 0.049 175.574 175.510 0.026 0.000 1.262 8 N CA 0.053 53.119 53.050 0.027 0.000 0.880 8 N CB 0.252 38.752 38.487 0.021 0.000 1.105 8 N HN 0.637 nan 8.380 nan 0.000 0.438 9 S N 1.142 116.856 115.700 0.024 0.000 2.552 9 S HA 0.071 4.541 4.470 -0.000 0.000 0.289 9 S C 0.386 175.003 174.600 0.030 0.000 1.304 9 S CA -0.580 57.636 58.200 0.027 0.000 1.063 9 S CB -0.164 63.050 63.200 0.023 0.000 0.848 9 S HN 0.332 nan 8.310 nan 0.000 0.499 10 I N 6.331 126.928 120.570 0.045 0.000 2.452 10 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 10 I C -1.903 174.235 176.117 0.035 0.000 1.079 10 I CA -1.908 59.425 61.300 0.055 0.000 1.387 10 I CB 0.426 38.495 38.000 0.115 0.000 1.404 10 I HN 0.519 nan 8.210 nan 0.000 0.522 11 P HA 0.079 nan 4.420 nan 0.000 0.271 11 P C -0.660 176.632 177.300 -0.013 0.000 1.216 11 P CA -0.122 62.975 63.100 -0.005 0.000 0.771 11 P CB 0.307 31.995 31.700 -0.020 0.000 0.864 12 N N 0.028 118.724 118.700 -0.006 0.000 2.671 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.261 12 N C -0.832 174.679 175.510 0.001 0.000 1.053 12 N CA 0.455 53.500 53.050 -0.008 0.000 0.732 12 N CB -1.758 36.714 38.487 -0.025 0.000 0.887 12 N HN 0.146 nan 8.380 nan 0.000 0.546 13 V N 0.316 120.247 119.914 0.028 0.000 2.338 13 V HA 0.619 4.739 4.120 -0.000 0.000 0.255 13 V C 0.790 176.913 176.094 0.049 0.000 1.082 13 V CA 0.032 62.367 62.300 0.059 0.000 0.951 13 V CB 0.683 32.560 31.823 0.090 0.000 1.102 13 V HN 0.607 nan 8.190 nan 0.000 0.489 14 A N 4.349 127.194 122.820 0.042 0.000 2.606 14 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 14 A C -0.126 177.479 177.584 0.036 0.000 1.082 14 A CA -0.300 51.757 52.037 0.034 0.000 0.685 14 A CB 1.316 20.327 19.000 0.019 0.000 1.284 14 A HN 1.185 nan 8.150 nan 0.000 0.408 15 A N -0.148 122.692 122.820 0.032 0.000 2.546 15 A HA 0.487 4.807 4.320 -0.000 0.000 0.243 15 A C 1.618 179.214 177.584 0.020 0.000 1.063 15 A CA 1.183 53.237 52.037 0.030 0.000 0.757 15 A CB -0.776 18.238 19.000 0.024 0.000 0.991 15 A HN 2.852 nan 8.150 nan 0.000 0.503 16 G N 1.993 110.806 108.800 0.022 0.000 2.184 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 16 G C 0.220 175.121 174.900 0.001 0.000 0.975 16 G CA 0.474 45.581 45.100 0.011 0.000 0.642 16 G HN 0.876 nan 8.290 nan 0.000 0.536 17 N N 0.171 118.871 118.700 0.001 0.000 2.493 17 N HA 0.613 5.353 4.740 -0.000 0.000 0.275 17 N C -0.331 175.145 175.510 -0.057 0.000 1.186 17 N CA -0.037 52.998 53.050 -0.025 0.000 0.978 17 N CB 1.335 39.808 38.487 -0.023 0.000 1.184 17 N HN 0.051 nan 8.380 nan 0.000 0.487 18 S N 0.699 116.341 115.700 -0.097 0.000 2.532 18 S HA 0.430 4.900 4.470 -0.000 0.000 0.318 18 S C -0.454 173.985 174.600 -0.269 0.000 1.083 18 S CA -0.641 57.460 58.200 -0.165 0.000 1.131 18 S CB -0.173 62.958 63.200 -0.115 0.000 0.973 18 S HN 0.476 nan 8.310 nan 0.000 0.468 19 C N 1.900 120.889 119.300 -0.517 0.000 2.354 19 C HA 0.936 5.396 4.460 -0.000 0.000 0.381 19 C C 0.698 175.208 174.990 -0.800 0.000 1.240 19 C CA -0.759 57.892 59.018 -0.612 0.000 2.089 19 C CB 1.367 28.771 27.740 -0.559 0.000 2.234 19 C HN 0.689 nan 8.230 nan 0.000 0.544 20 S N -0.503 114.923 115.700 -0.458 0.000 2.537 20 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 20 S C -1.499 173.068 174.600 -0.055 0.000 1.142 20 S CA -0.485 57.565 58.200 -0.249 0.000 0.870 20 S CB 0.686 63.789 63.200 -0.162 0.000 1.112 20 S HN 0.582 nan 8.310 nan 0.000 0.466 21 I N 4.255 124.845 120.570 0.033 0.000 2.361 21 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 21 I C -0.086 175.991 176.117 -0.066 0.000 1.075 21 I CA -0.468 60.840 61.300 0.014 0.000 1.205 21 I CB 0.808 38.819 38.000 0.019 0.000 1.406 21 I HN 0.448 nan 8.210 nan 0.000 0.481 22 K N 7.208 127.573 120.400 -0.059 0.000 2.349 22 K HA 0.385 4.705 4.320 -0.000 0.000 0.289 22 K C -0.632 175.917 176.600 -0.085 0.000 1.064 22 K CA -0.252 55.992 56.287 -0.073 0.000 0.947 22 K CB 0.811 33.283 32.500 -0.048 0.000 1.007 22 K HN 0.495 nan 8.250 nan 0.000 0.478 23 L N 5.536 126.674 121.223 -0.143 0.000 2.292 23 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 23 L C -2.119 174.741 176.870 -0.016 0.000 1.065 23 L CA -2.413 52.328 54.840 -0.164 0.000 0.806 23 L CB 0.654 42.401 42.059 -0.519 0.000 1.175 23 L HN 0.282 nan 8.230 nan 0.000 0.431 24 P HA 0.155 nan 4.420 nan 0.000 0.271 24 P C -0.482 176.895 177.300 0.128 0.000 1.220 24 P CA -0.140 63.017 63.100 0.095 0.000 0.768 24 P CB 0.580 32.340 31.700 0.099 0.000 0.848 25 I N 2.130 122.735 120.570 0.058 0.000 2.581 25 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 25 I C 1.618 177.745 176.117 0.017 0.000 1.047 25 I CA 1.249 62.573 61.300 0.041 0.000 1.374 25 I CB 0.261 38.265 38.000 0.008 0.000 1.423 25 I HN 0.709 nan 8.210 nan 0.000 0.549 26 G N 3.571 112.369 108.800 -0.004 0.000 3.288 26 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.195 26 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.195 26 G C 0.238 175.102 174.900 -0.060 0.000 1.093 26 G CA -0.511 44.573 45.100 -0.027 0.000 0.852 26 G HN 0.460 nan 8.290 nan 0.000 0.453 27 Q N 0.221 119.952 119.800 -0.116 0.000 2.823 27 Q HA 0.665 5.005 4.340 -0.000 0.000 0.230 27 Q C -0.899 174.964 176.000 -0.229 0.000 1.026 27 Q CA -0.298 55.396 55.803 -0.182 0.000 0.940 27 Q CB 0.790 29.379 28.738 -0.248 0.000 1.382 27 Q HN 0.159 nan 8.270 nan 0.000 0.502 28 T N 1.056 115.459 114.554 -0.253 0.000 2.797 28 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 28 T C -1.150 173.385 174.700 -0.276 0.000 0.991 28 T CA -0.340 61.650 62.100 -0.184 0.000 0.979 28 T CB 0.123 68.950 68.868 -0.069 0.000 0.943 28 T HN 0.211 nan 8.240 nan 0.000 0.444 29 Y N 2.286 122.530 120.300 -0.094 0.000 2.434 29 Y HA 0.266 4.816 4.550 -0.000 0.000 0.341 29 Y C 1.579 177.513 175.900 0.057 0.000 0.965 29 Y CA -0.593 57.473 58.100 -0.057 0.000 1.205 29 Y CB 0.778 39.136 38.460 -0.170 0.000 1.121 29 Y HN 0.738 nan 8.280 nan 0.000 0.507 30 E N 1.717 122.060 120.200 0.239 0.000 2.086 30 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 30 E C -0.371 176.439 176.600 0.350 0.000 0.975 30 E CA 0.752 57.316 56.400 0.273 0.000 0.813 30 E CB 0.467 30.269 29.700 0.171 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.183 121.248 119.914 0.251 0.000 2.932 31 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 31 V C -0.921 175.243 176.094 0.117 0.000 1.147 31 V CA -0.692 61.665 62.300 0.096 0.000 0.951 31 V CB 2.434 34.178 31.823 -0.131 0.000 1.031 31 V HN 0.061 nan 8.190 nan 0.000 0.426 32 I N 2.853 123.474 120.570 0.084 0.000 2.439 32 I HA 0.385 4.555 4.170 -0.000 0.000 0.283 32 I C -1.075 175.079 176.117 0.062 0.000 1.023 32 I CA -0.374 60.982 61.300 0.092 0.000 1.100 32 I CB 1.750 39.805 38.000 0.091 0.000 1.238 32 I HN 0.576 nan 8.210 nan 0.000 0.445 33 D N 7.368 127.765 120.400 -0.006 0.000 2.347 33 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 33 D C -0.464 175.851 176.300 0.025 0.000 1.149 33 D CA -0.289 53.699 54.000 -0.020 0.000 0.850 33 D CB 2.249 43.006 40.800 -0.072 0.000 1.061 33 D HN 0.166 nan 8.370 nan 0.000 0.487 34 L N 2.940 124.202 121.223 0.066 0.000 2.262 34 L HA 0.285 4.625 4.340 -0.000 0.000 0.288 34 L C -0.009 176.903 176.870 0.071 0.000 1.035 34 L CA -0.479 54.408 54.840 0.078 0.000 0.820 34 L CB 0.773 42.911 42.059 0.132 0.000 1.204 34 L HN 0.202 nan 8.230 nan 0.000 0.424 35 R N 4.496 125.012 120.500 0.027 0.000 2.297 35 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 35 R C -1.551 174.761 176.300 0.021 0.000 1.029 35 R CA -0.426 55.649 56.100 -0.042 0.000 0.929 35 R CB 0.707 30.969 30.300 -0.063 0.000 1.046 35 R HN 0.723 nan 8.270 nan 0.000 0.461 36 Y N 0.368 120.640 120.300 -0.047 0.000 2.545 36 Y HA 0.696 5.246 4.550 -0.000 0.000 0.348 36 Y C -1.157 174.724 175.900 -0.031 0.000 1.002 36 Y CA -1.015 57.058 58.100 -0.045 0.000 1.039 36 Y CB 1.938 40.355 38.460 -0.072 0.000 1.271 36 Y HN 0.625 nan 8.280 nan 0.000 0.467 37 S N 0.351 116.130 115.700 0.132 0.000 2.552 37 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 37 S C 0.134 174.790 174.600 0.092 0.000 1.150 37 S CA -0.431 57.810 58.200 0.068 0.000 0.849 37 S CB 0.964 64.155 63.200 -0.015 0.000 1.113 37 S HN 2.417 nan 8.310 nan 0.000 0.458 38 G N -0.310 108.535 108.800 0.075 0.000 2.148 38 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.254 38 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.254 38 G C 0.065 175.005 174.900 0.067 0.000 0.981 38 G CA 0.388 45.523 45.100 0.059 0.000 0.670 38 G HN 1.917 nan 8.290 nan 0.000 0.528 39 V N -0.210 119.761 119.914 0.096 0.000 3.098 39 V HA 0.778 4.897 4.120 -0.000 0.000 0.294 39 V C 0.212 176.334 176.094 0.047 0.000 1.351 39 V CA 0.555 62.891 62.300 0.060 0.000 0.999 39 V CB 2.177 34.027 31.823 0.045 0.000 1.104 39 V HN 1.288 nan 8.190 nan 0.000 0.438 40 T N 3.167 117.707 114.554 -0.024 0.000 2.918 40 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 40 T C -2.056 172.500 174.700 -0.239 0.000 1.001 40 T CA -1.521 60.529 62.100 -0.084 0.000 1.041 40 T CB 1.661 70.505 68.868 -0.041 0.000 1.028 40 T HN 0.500 nan 8.240 nan 0.000 0.511 41 P HA -0.042 nan 4.420 nan 0.000 0.218 41 P C 1.469 178.630 177.300 -0.232 0.000 1.148 41 P CA 0.891 63.729 63.100 -0.437 0.000 0.822 41 P CB -0.071 31.394 31.700 -0.391 0.000 0.784 42 S N -0.932 114.682 115.700 -0.144 0.000 2.481 42 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 42 S C 1.703 176.270 174.600 -0.054 0.000 0.996 42 S CA 0.730 58.884 58.200 -0.078 0.000 0.942 42 S CB -0.626 62.546 63.200 -0.047 0.000 0.768 42 S HN 0.318 nan 8.310 nan 0.000 0.520 43 Q N 0.156 119.915 119.800 -0.069 0.000 2.403 43 Q HA 0.216 4.556 4.340 -0.000 0.000 0.203 43 Q C -0.358 175.631 176.000 -0.018 0.000 0.932 43 Q CA 0.305 56.088 55.803 -0.032 0.000 0.945 43 Q CB 0.281 29.005 28.738 -0.023 0.000 1.045 43 Q HN 0.382 nan 8.270 nan 0.000 0.511 44 I N 2.544 123.078 120.570 -0.059 0.000 2.316 44 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 44 I C -0.273 175.855 176.117 0.018 0.000 1.107 44 I CA 0.020 61.303 61.300 -0.028 0.000 1.219 44 I CB 0.340 38.228 38.000 -0.187 0.000 1.455 44 I HN -0.002 nan 8.210 nan 0.000 0.498 45 K N 4.793 125.240 120.400 0.078 0.000 2.109 45 K HA 0.356 4.676 4.320 -0.000 0.000 0.243 45 K C 0.320 176.998 176.600 0.129 0.000 1.006 45 K CA -0.802 55.536 56.287 0.084 0.000 0.917 45 K CB 0.623 33.159 32.500 0.061 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.237 118.533 118.700 0.116 0.000 2.669 46 N HA -0.159 4.581 4.740 -0.000 0.000 0.266 46 N C -1.002 174.615 175.510 0.178 0.000 1.024 46 N CA 0.408 53.533 53.050 0.125 0.000 0.766 46 N CB -1.482 37.056 38.487 0.085 0.000 0.898 46 N HN 0.242 nan 8.380 nan 0.000 0.548 47 V N 0.872 120.918 119.914 0.220 0.000 2.455 47 V HA 0.216 4.336 4.120 -0.000 0.000 0.273 47 V C 1.057 177.327 176.094 0.293 0.000 1.045 47 V CA -0.011 62.459 62.300 0.284 0.000 0.976 47 V CB 1.003 32.979 31.823 0.256 0.000 0.993 47 V HN 0.259 nan 8.190 nan 0.000 0.475 48 R N 3.128 123.774 120.500 0.244 0.000 2.561 48 R HA 0.658 4.998 4.340 -0.000 0.000 0.297 48 R C -1.446 174.951 176.300 0.162 0.000 0.969 48 R CA -0.568 55.640 56.100 0.180 0.000 0.879 48 R CB 2.265 32.628 30.300 0.105 0.000 1.178 48 R HN 0.554 nan 8.270 nan 0.000 0.445 49 V N 4.067 124.082 119.914 0.169 0.000 2.333 49 V HA 0.268 4.388 4.120 -0.000 0.000 0.274 49 V C -0.383 175.749 176.094 0.063 0.000 1.028 49 V CA -0.453 61.918 62.300 0.119 0.000 0.851 49 V CB 1.284 33.237 31.823 0.215 0.000 1.000 49 V HN 0.747 nan 8.190 nan 0.000 0.456 50 E N 5.610 125.815 120.200 0.009 0.000 2.187 50 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 50 E C -1.216 175.349 176.600 -0.057 0.000 0.896 50 E CA -0.685 55.717 56.400 0.004 0.000 0.766 50 E CB 2.557 32.264 29.700 0.012 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.237 124.430 121.223 -0.050 0.000 2.316 51 L HA 0.287 4.627 4.340 -0.000 0.000 0.280 51 L C -0.573 176.320 176.870 0.039 0.000 1.006 51 L CA -0.555 54.173 54.840 -0.187 0.000 0.836 51 L CB 0.850 42.506 42.059 -0.673 0.000 1.221 51 L HN 0.602 nan 8.230 nan 0.000 0.418 52 D N 3.122 123.532 120.400 0.017 0.000 2.907 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 52 D C 1.172 177.534 176.300 0.103 0.000 1.141 52 D CA 1.613 55.673 54.000 0.100 0.000 0.779 52 D CB -0.787 40.156 40.800 0.237 0.000 1.095 52 D HN 1.077 nan 8.370 nan 0.000 0.430 53 G N -1.280 107.557 108.800 0.061 0.000 2.205 53 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.261 53 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.261 53 G C 0.555 175.493 174.900 0.064 0.000 0.980 53 G CA 0.555 45.682 45.100 0.047 0.000 0.632 53 G HN 0.474 nan 8.290 nan 0.000 0.533 54 R N -0.461 120.112 120.500 0.123 0.000 2.615 54 R HA 0.681 5.021 4.340 -0.000 0.000 0.270 54 R C 0.327 176.691 176.300 0.106 0.000 1.081 54 R CA -0.529 55.658 56.100 0.144 0.000 1.154 54 R CB 0.526 31.028 30.300 0.337 0.000 1.063 54 R HN 0.399 nan 8.270 nan 0.000 0.519 55 L N 2.642 123.902 121.223 0.062 0.000 2.275 55 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 55 L C -0.110 176.805 176.870 0.075 0.000 1.046 55 L CA 0.022 54.885 54.840 0.038 0.000 0.805 55 L CB 1.220 43.261 42.059 -0.029 0.000 1.193 55 L HN 0.708 nan 8.230 nan 0.000 0.426 56 L N 3.095 124.384 121.223 0.110 0.000 2.379 56 L HA 0.493 4.833 4.340 -0.000 0.000 0.190 56 L C 0.414 177.364 176.870 0.133 0.000 1.111 56 L CA 0.760 55.699 54.840 0.164 0.000 0.820 56 L CB 0.313 42.466 42.059 0.157 0.000 1.046 56 L HN 0.659 nan 8.230 nan 0.000 0.485 57 S N -1.297 114.484 115.700 0.135 0.000 2.568 57 S HA 0.629 5.099 4.470 -0.000 0.000 0.293 57 S C -0.794 173.837 174.600 0.052 0.000 1.089 57 S CA -0.436 57.819 58.200 0.091 0.000 0.945 57 S CB 1.870 65.179 63.200 0.181 0.000 1.077 57 S HN 0.328 nan 8.310 nan 0.000 0.485 58 T N 1.768 116.253 114.554 -0.115 0.000 2.912 58 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 58 T C -2.135 172.410 174.700 -0.259 0.000 1.052 58 T CA -0.360 61.700 62.100 -0.067 0.000 0.996 58 T CB 0.562 69.397 68.868 -0.055 0.000 1.070 58 T HN 0.467 nan 8.240 nan 0.000 0.465 59 Y N 3.101 123.430 120.300 0.048 0.000 2.346 59 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 59 Y C 1.319 177.239 175.900 0.033 0.000 0.985 59 Y CA -1.001 57.111 58.100 0.021 0.000 1.112 59 Y CB 2.206 40.666 38.460 0.000 0.000 1.170 59 Y HN 0.660 nan 8.280 nan 0.000 0.447 60 K N 0.840 121.334 120.400 0.156 0.000 2.074 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 60 K C 0.534 177.204 176.600 0.116 0.000 1.048 60 K CA 1.838 58.209 56.287 0.140 0.000 0.926 60 K CB 0.147 32.740 32.500 0.156 0.000 0.713 60 K HN 0.800 nan 8.250 nan 0.000 0.444 61 T N -3.589 111.026 114.554 0.102 0.000 2.843 61 T HA 0.173 4.523 4.350 -0.000 0.000 0.302 61 T C 0.379 175.063 174.700 -0.027 0.000 1.232 61 T CA -0.930 61.189 62.100 0.032 0.000 1.009 61 T CB 1.109 69.977 68.868 0.001 0.000 1.254 61 T HN -0.041 nan 8.240 nan 0.000 0.504 62 L N 1.786 122.930 121.223 -0.132 0.000 2.353 62 L HA 0.154 4.494 4.340 -0.000 0.000 0.220 62 L C 2.134 178.841 176.870 -0.271 0.000 1.133 62 L CA 1.665 56.342 54.840 -0.273 0.000 0.798 62 L CB -1.094 40.750 42.059 -0.358 0.000 0.922 62 L HN 0.858 nan 8.230 nan 0.000 0.445 63 N N -0.577 118.017 118.700 -0.177 0.000 2.309 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 63 N C 1.491 176.938 175.510 -0.105 0.000 1.018 63 N CA 1.233 54.198 53.050 -0.141 0.000 0.876 63 N CB -0.084 38.347 38.487 -0.094 0.000 0.972 63 N HN 0.394 nan 8.380 nan 0.000 0.434 64 D N -0.456 119.912 120.400 -0.053 0.000 2.269 64 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 64 D C 1.641 177.950 176.300 0.014 0.000 0.963 64 D CA 0.420 54.437 54.000 0.029 0.000 0.864 64 D CB 0.175 41.075 40.800 0.167 0.000 0.936 64 D HN 0.277 nan 8.370 nan 0.000 0.505 65 L N 0.738 121.829 121.223 -0.220 0.000 2.179 65 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 65 L C 2.019 178.722 176.870 -0.278 0.000 1.096 65 L CA 0.975 55.546 54.840 -0.447 0.000 0.779 65 L CB -0.169 41.302 42.059 -0.981 0.000 0.922 65 L HN -0.089 nan 8.230 nan 0.000 0.443 66 I N -1.052 119.383 120.570 -0.225 0.000 2.315 66 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 66 I C 2.174 178.225 176.117 -0.109 0.000 1.117 66 I CA 1.149 62.359 61.300 -0.149 0.000 1.404 66 I CB -0.179 37.748 38.000 -0.120 0.000 1.071 66 I HN 0.239 nan 8.210 nan 0.000 0.419 67 L N 0.259 121.419 121.223 -0.106 0.000 2.156 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 67 L C 2.555 179.350 176.870 -0.126 0.000 1.095 67 L CA 1.138 55.915 54.840 -0.105 0.000 0.770 67 L CB -0.569 41.430 42.059 -0.101 0.000 0.914 67 L HN 0.313 nan 8.230 nan 0.000 0.439 68 E N 0.642 120.779 120.200 -0.105 0.000 2.077 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 1.816 178.396 176.600 -0.033 0.000 0.989 68 E CA 1.412 57.763 56.400 -0.082 0.000 0.800 68 E CB 0.132 29.845 29.700 0.020 0.000 0.746 68 E HN 0.444 nan 8.360 nan 0.000 0.452 69 N N -0.082 118.589 118.700 -0.048 0.000 2.216 69 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 69 N C 1.782 177.260 175.510 -0.053 0.000 1.017 69 N CA 1.646 54.670 53.050 -0.044 0.000 0.861 69 N CB -0.564 37.890 38.487 -0.054 0.000 0.986 69 N HN 0.172 nan 8.380 nan 0.000 0.428 70 T N 1.001 115.511 114.554 -0.073 0.000 2.788 70 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 70 T C 1.943 176.585 174.700 -0.097 0.000 1.044 70 T CA 0.820 62.875 62.100 -0.075 0.000 1.139 70 T CB 0.034 68.858 68.868 -0.073 0.000 0.867 70 T HN 0.244 nan 8.240 nan 0.000 0.454 71 R N 0.180 120.588 120.500 -0.153 0.000 2.105 71 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 71 R C 1.890 178.028 176.300 -0.271 0.000 1.135 71 R CA 1.278 57.235 56.100 -0.238 0.000 0.967 71 R CB -0.151 29.942 30.300 -0.346 0.000 0.861 71 R HN 0.511 nan 8.270 nan 0.000 0.442 72 H N 0.202 119.215 119.070 -0.094 0.000 2.539 72 H HA 0.117 4.673 4.556 -0.000 0.000 0.267 72 H C 0.183 175.455 175.328 -0.095 0.000 0.982 72 H CA 0.353 56.343 56.048 -0.097 0.000 1.146 72 H CB 0.449 30.133 29.762 -0.130 0.000 1.382 72 H HN 0.116 nan 8.280 nan 0.000 0.577 73 K N 0.970 121.364 120.400 -0.009 0.000 3.117 73 K HA -0.175 4.145 4.320 -0.000 0.000 0.269 73 K C -0.074 176.506 176.600 -0.034 0.000 1.098 73 K CA 0.330 56.601 56.287 -0.026 0.000 0.785 73 K CB -0.950 31.537 32.500 -0.022 0.000 1.242 73 K HN 0.390 nan 8.250 nan 0.000 0.491 74 R N 1.135 121.602 120.500 -0.055 0.000 2.560 74 R HA 0.170 4.510 4.340 -0.000 0.000 0.270 74 R C 0.413 176.683 176.300 -0.050 0.000 1.074 74 R CA -0.837 55.204 56.100 -0.098 0.000 1.140 74 R CB 0.424 30.581 30.300 -0.238 0.000 1.073 74 R HN -0.070 nan 8.270 nan 0.000 0.527 75 K N 2.330 122.715 120.400 -0.025 0.000 2.453 75 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 75 K C -0.686 175.917 176.600 0.005 0.000 1.045 75 K CA 0.546 56.832 56.287 -0.002 0.000 1.059 75 K CB 0.196 32.705 32.500 0.015 0.000 0.901 75 K HN 0.346 nan 8.250 nan 0.000 0.475 76 I N 4.188 124.754 120.570 -0.007 0.000 2.404 76 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 76 I C -0.289 175.821 176.117 -0.012 0.000 0.992 76 I CA -0.826 60.468 61.300 -0.009 0.000 1.149 76 I CB 1.390 39.379 38.000 -0.017 0.000 1.315 76 I HN 0.560 nan 8.210 nan 0.000 0.446 77 K N 4.435 124.826 120.400 -0.015 0.000 2.482 77 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 77 K C -0.757 175.816 176.600 -0.046 0.000 0.936 77 K CA -0.428 55.840 56.287 -0.031 0.000 0.791 77 K CB 2.017 34.493 32.500 -0.040 0.000 1.213 77 K HN 0.701 nan 8.250 nan 0.000 0.428 78 A N 2.312 125.100 122.820 -0.052 0.000 2.488 78 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 78 A C 1.132 178.589 177.584 -0.212 0.000 1.083 78 A CA 0.948 52.942 52.037 -0.073 0.000 0.768 78 A CB -0.684 18.288 19.000 -0.045 0.000 1.017 78 A HN 1.345 nan 8.150 nan 0.000 0.496 79 G N 0.682 109.196 108.800 -0.477 0.000 2.176 79 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.232 79 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.232 79 G C 0.012 174.385 174.900 -0.879 0.000 0.986 79 G CA 0.119 44.690 45.100 -0.880 0.000 0.643 79 G HN 1.797 nan 8.290 nan 0.000 0.522 80 V N -0.651 118.987 119.914 -0.460 0.000 2.932 80 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 80 V C -0.659 175.469 176.094 0.056 0.000 1.147 80 V CA -0.591 61.620 62.300 -0.149 0.000 0.951 80 V CB 2.091 33.845 31.823 -0.115 0.000 1.031 80 V HN 0.875 nan 8.190 nan 0.000 0.426 81 V N 2.808 122.772 119.914 0.083 0.000 2.623 81 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 81 V C -0.301 175.718 176.094 -0.125 0.000 1.054 81 V CA 0.125 62.408 62.300 -0.029 0.000 0.882 81 V CB 2.508 34.279 31.823 -0.088 0.000 1.002 81 V HN 1.018 nan 8.190 nan 0.000 0.424 82 S N 5.986 121.579 115.700 -0.178 0.000 2.565 82 S HA 0.672 5.142 4.470 -0.000 0.000 0.290 82 S C -0.813 173.549 174.600 -0.398 0.000 1.150 82 S CA -0.271 57.786 58.200 -0.237 0.000 1.058 82 S CB 1.395 64.389 63.200 -0.343 0.000 1.032 82 S HN 0.564 nan 8.310 nan 0.000 0.510 83 F N 2.526 122.231 119.950 -0.409 0.000 2.313 83 F HA 0.238 4.765 4.527 -0.000 0.000 0.369 83 F C 0.898 176.273 175.800 -0.708 0.000 1.109 83 F CA -0.491 57.177 58.000 -0.554 0.000 1.132 83 F CB 0.499 39.123 39.000 -0.627 0.000 1.291 83 F HN 0.543 nan 8.300 nan 0.000 0.496 84 H N 5.527 124.403 119.070 -0.323 0.000 3.008 84 H HA 0.073 4.629 4.556 -0.000 0.000 0.268 84 H C 0.460 175.666 175.328 -0.203 0.000 1.323 84 H CA 0.094 56.019 56.048 -0.204 0.000 1.401 84 H CB 0.389 30.070 29.762 -0.136 0.000 1.556 84 H HN 0.592 nan 8.280 nan 0.000 0.502 85 F N 1.204 121.271 119.950 0.194 0.000 2.187 85 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 85 F C 1.506 177.442 175.800 0.227 0.000 1.091 85 F CA 0.326 58.449 58.000 0.206 0.000 1.308 85 F CB 0.022 39.133 39.000 0.185 0.000 1.030 85 F HN 0.178 nan 8.300 nan 0.000 0.487 86 V N 2.454 122.591 119.914 0.372 0.000 2.508 86 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 86 V C 0.289 176.482 176.094 0.164 0.000 1.041 86 V CA -0.436 62.041 62.300 0.295 0.000 1.016 86 V CB 0.600 32.567 31.823 0.240 0.000 0.984 86 V HN 0.128 nan 8.190 nan 0.000 0.478 87 R N 6.594 127.134 120.500 0.068 0.000 2.235 87 R HA 0.239 4.579 4.340 -0.000 0.000 0.338 87 R C -1.873 174.372 176.300 -0.091 0.000 1.087 87 R CA -1.576 54.432 56.100 -0.153 0.000 0.948 87 R CB 0.811 30.823 30.300 -0.480 0.000 1.099 87 R HN 0.497 nan 8.270 nan 0.000 0.483 88 P HA -0.122 nan 4.420 nan 0.000 0.222 88 P C 0.128 177.384 177.300 -0.074 0.000 1.147 88 P CA 1.009 64.073 63.100 -0.059 0.000 0.790 88 P CB 0.396 32.049 31.700 -0.078 0.000 0.780 89 E N -1.775 118.341 120.200 -0.140 0.000 2.478 89 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 89 E C 0.581 177.146 176.600 -0.058 0.000 1.045 89 E CA 0.267 56.609 56.400 -0.097 0.000 0.868 89 E CB -0.576 29.046 29.700 -0.129 0.000 0.885 89 E HN 0.169 nan 8.360 nan 0.000 0.505 90 M N 1.452 121.019 119.600 -0.056 0.000 2.249 90 M HA 0.109 4.589 4.480 -0.000 0.000 0.340 90 M C 0.079 176.393 176.300 0.022 0.000 1.166 90 M CA 0.475 55.774 55.300 -0.002 0.000 1.115 90 M CB 0.131 32.773 32.600 0.070 0.000 1.606 90 M HN -0.214 nan 8.290 nan 0.000 0.448 91 K N 1.430 121.845 120.400 0.026 0.000 2.397 91 K HA 0.574 4.894 4.320 -0.000 0.000 0.253 91 K C -0.024 176.595 176.600 0.032 0.000 0.932 91 K CA -0.513 55.793 56.287 0.031 0.000 0.795 91 K CB 2.157 34.677 32.500 0.033 0.000 1.159 91 K HN 0.874 nan 8.250 nan 0.000 0.424 92 G N 0.402 109.223 108.800 0.035 0.000 2.444 92 G HA2 0.299 4.259 3.960 -0.000 0.000 0.268 92 G HA3 0.299 4.259 3.960 -0.000 0.000 0.268 92 G C 0.564 175.496 174.900 0.052 0.000 1.203 92 G CA -0.451 44.671 45.100 0.038 0.000 0.835 92 G HN 0.349 nan 8.290 nan 0.000 0.543 93 V N 1.159 121.120 119.914 0.078 0.000 2.908 93 V HA 0.214 4.334 4.120 -0.000 0.000 0.240 93 V C 1.360 177.490 176.094 0.059 0.000 1.117 93 V CA 1.095 63.446 62.300 0.086 0.000 1.133 93 V CB -0.004 31.906 31.823 0.145 0.000 0.857 93 V HN 0.621 nan 8.190 nan 0.000 0.478 94 N N -0.485 118.253 118.700 0.064 0.000 2.170 94 N HA 0.318 5.058 4.740 -0.000 0.000 0.222 94 N C -0.456 175.070 175.510 0.026 0.000 1.218 94 N CA 0.605 53.674 53.050 0.032 0.000 0.889 94 N CB 1.841 40.337 38.487 0.014 0.000 1.083 94 N HN 0.554 nan 8.380 nan 0.000 0.520 95 V N -2.924 117.009 119.914 0.032 0.000 3.160 95 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 95 V C 0.360 176.467 176.094 0.022 0.000 1.181 95 V CA -1.004 61.308 62.300 0.020 0.000 1.047 95 V CB 1.042 32.871 31.823 0.010 0.000 1.068 95 V HN 0.088 nan 8.190 nan 0.000 0.441 96 T N -1.439 113.126 114.554 0.019 0.000 2.860 96 T HA 0.209 4.559 4.350 -0.000 0.000 0.299 96 T C 0.568 175.284 174.700 0.027 0.000 1.045 96 T CA 0.503 62.616 62.100 0.022 0.000 1.071 96 T CB 0.596 69.477 68.868 0.021 0.000 0.985 96 T HN 0.768 nan 8.240 nan 0.000 0.537 97 D N 0.501 120.919 120.400 0.030 0.000 2.123 97 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 97 D C 2.086 178.413 176.300 0.044 0.000 0.992 97 D CA 0.953 54.975 54.000 0.036 0.000 0.833 97 D CB -0.325 40.494 40.800 0.032 0.000 0.954 97 D HN 0.501 nan 8.370 nan 0.000 0.455 98 L N 0.238 121.486 121.223 0.042 0.000 2.042 98 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 98 L C 2.441 179.344 176.870 0.055 0.000 1.076 98 L CA 0.741 55.611 54.840 0.050 0.000 0.749 98 L CB -0.264 41.821 42.059 0.042 0.000 0.893 98 L HN -0.011 nan 8.230 nan 0.000 0.432 99 V N -0.861 119.076 119.914 0.039 0.000 2.427 99 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 99 V C 2.358 178.470 176.094 0.029 0.000 1.051 99 V CA 1.601 63.917 62.300 0.027 0.000 1.048 99 V CB -0.373 31.456 31.823 0.009 0.000 0.666 99 V HN 0.424 nan 8.190 nan 0.000 0.456 100 Q N -0.091 119.732 119.800 0.038 0.000 2.167 100 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 100 Q C 2.169 178.287 176.000 0.197 0.000 0.970 100 Q CA 1.652 57.489 55.803 0.057 0.000 0.855 100 Q CB -0.181 28.584 28.738 0.045 0.000 0.911 100 Q HN 0.741 nan 8.270 nan 0.000 0.438 101 Q N -0.931 118.973 119.800 0.173 0.000 2.089 101 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 101 Q C 1.982 178.150 176.000 0.280 0.000 0.963 101 Q CA 0.995 56.933 55.803 0.224 0.000 0.834 101 Q CB -0.020 28.790 28.738 0.120 0.000 0.906 101 Q HN 0.241 nan 8.270 nan 0.000 0.452 102 R N 0.549 121.157 120.500 0.181 0.000 2.237 102 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 102 R C 2.128 178.523 176.300 0.157 0.000 1.080 102 R CA 0.753 56.951 56.100 0.163 0.000 0.995 102 R CB -0.264 30.098 30.300 0.103 0.000 0.875 102 R HN 0.297 nan 8.270 nan 0.000 0.462 103 M N 0.242 119.909 119.600 0.112 0.000 2.435 103 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 103 M C 0.442 176.718 176.300 -0.039 0.000 1.065 103 M CA 1.688 56.967 55.300 -0.034 0.000 1.076 103 M CB 0.107 32.570 32.600 -0.228 0.000 1.403 103 M HN 0.120 nan 8.290 nan 0.000 0.454 104 F N 0.367 120.445 119.950 0.213 0.000 2.727 104 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 104 F C 1.435 177.380 175.800 0.242 0.000 1.097 104 F CA -0.189 57.975 58.000 0.273 0.000 1.330 104 F CB -0.419 38.740 39.000 0.265 0.000 1.084 104 F HN 0.046 nan 8.300 nan 0.000 0.578 105 A N 0.943 123.957 122.820 0.324 0.000 2.520 105 A HA 0.163 4.483 4.320 -0.000 0.000 0.235 105 A C -0.060 177.599 177.584 0.125 0.000 1.065 105 A CA -0.322 51.865 52.037 0.250 0.000 0.764 105 A CB 0.011 19.111 19.000 0.167 0.000 1.002 105 A HN 0.244 nan 8.150 nan 0.000 0.502 106 L N 3.291 124.499 121.223 -0.025 0.000 2.404 106 L HA 0.462 4.802 4.340 -0.000 0.000 0.277 106 L C 0.859 177.656 176.870 -0.122 0.000 1.184 106 L CA 0.381 55.073 54.840 -0.248 0.000 1.013 106 L CB -0.401 41.141 42.059 -0.862 0.000 1.318 106 L HN 0.681 nan 8.230 nan 0.000 0.435 107 G N 1.964 110.720 108.800 -0.073 0.000 2.483 107 G HA2 0.355 4.315 3.960 -0.000 0.000 0.248 107 G HA3 0.355 4.315 3.960 -0.000 0.000 0.248 107 G C 0.691 175.538 174.900 -0.088 0.000 1.248 107 G CA 0.288 45.355 45.100 -0.055 0.000 0.838 107 G HN 0.708 nan 8.290 nan 0.000 0.566 108 T N -1.410 113.109 114.554 -0.059 0.000 3.040 108 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 108 T C 0.703 175.374 174.700 -0.048 0.000 1.005 108 T CA -0.220 61.841 62.100 -0.065 0.000 0.906 108 T CB 0.138 69.010 68.868 0.006 0.000 1.082 108 T HN 0.234 nan 8.240 nan 0.000 0.531 109 V N 2.479 122.375 119.914 -0.030 0.000 2.557 109 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 109 V C 1.747 177.846 176.094 0.009 0.000 1.026 109 V CA 1.587 63.882 62.300 -0.008 0.000 1.137 109 V CB -0.189 31.633 31.823 -0.002 0.000 0.917 109 V HN 0.918 nan 8.190 nan 0.000 0.484 110 G N 4.020 112.831 108.800 0.017 0.000 2.195 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 110 G C 0.122 175.050 174.900 0.046 0.000 0.984 110 G CA 0.058 45.183 45.100 0.042 0.000 0.633 110 G HN 0.542 nan 8.290 nan 0.000 0.525 111 L N 0.483 121.709 121.223 0.005 0.000 2.439 111 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 111 L C 1.752 178.622 176.870 -0.001 0.000 1.153 111 L CA 0.461 55.290 54.840 -0.019 0.000 0.808 111 L CB 1.239 43.233 42.059 -0.109 0.000 1.126 111 L HN 0.159 nan 8.230 nan 0.000 0.460 112 T N -1.371 113.188 114.554 0.008 0.000 3.018 112 T HA 0.059 4.409 4.350 -0.000 0.000 0.246 112 T C 0.272 174.968 174.700 -0.008 0.000 1.026 112 T CA 0.528 62.634 62.100 0.010 0.000 1.081 112 T CB 0.324 69.209 68.868 0.028 0.000 0.970 112 T HN 0.789 nan 8.240 nan 0.000 0.475 113 T N -0.979 113.560 114.554 -0.025 0.000 3.041 113 T HA 0.553 4.903 4.350 -0.000 0.000 0.321 113 T C -1.471 173.177 174.700 -0.087 0.000 1.184 113 T CA -0.838 61.236 62.100 -0.043 0.000 1.050 113 T CB 1.401 70.253 68.868 -0.026 0.000 1.159 113 T HN 0.024 nan 8.240 nan 0.000 0.469 114 C N 2.846 122.082 119.300 -0.106 0.000 2.383 114 C HA 0.772 5.232 4.460 -0.000 0.000 0.330 114 C C -0.449 174.445 174.990 -0.159 0.000 1.168 114 C CA -0.092 58.827 59.018 -0.165 0.000 1.374 114 C CB -0.085 27.533 27.740 -0.203 0.000 2.014 114 C HN 1.080 nan 8.230 nan 0.000 0.439 115 E N 3.225 123.343 120.200 -0.136 0.000 2.343 115 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 115 E C -1.211 175.334 176.600 -0.092 0.000 0.895 115 E CA -0.576 55.759 56.400 -0.108 0.000 0.767 115 E CB 1.820 31.480 29.700 -0.067 0.000 1.248 115 E HN 0.651 nan 8.360 nan 0.000 0.440 116 I N 3.333 123.860 120.570 -0.072 0.000 2.595 116 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 116 I C -0.665 175.525 176.117 0.121 0.000 1.092 116 I CA -0.436 60.852 61.300 -0.021 0.000 1.145 116 I CB 0.996 38.887 38.000 -0.182 0.000 1.276 116 I HN 0.201 nan 8.210 nan 0.000 0.497 117 K N 5.773 126.232 120.400 0.099 0.000 2.118 117 K HA 0.756 5.076 4.320 -0.000 0.000 0.264 117 K C -0.793 175.938 176.600 0.217 0.000 1.000 117 K CA -0.249 56.065 56.287 0.044 0.000 0.929 117 K CB 1.218 33.706 32.500 -0.020 0.000 1.021 117 K HN 0.407 nan 8.250 nan 0.000 0.463 118 F N -2.028 117.931 119.950 0.015 0.000 2.770 118 F HA 0.380 4.907 4.527 -0.000 0.000 0.313 118 F C -1.857 173.951 175.800 0.012 0.000 1.154 118 F CA -1.368 56.647 58.000 0.025 0.000 0.923 118 F CB 1.173 40.193 39.000 0.033 0.000 1.301 118 F HN 0.256 nan 8.300 nan 0.000 0.449 119 D N 2.469 122.986 120.400 0.195 0.000 2.375 119 D HA 0.502 5.142 4.640 -0.000 0.000 0.247 119 D C -0.385 176.024 176.300 0.181 0.000 1.061 119 D CA -0.101 53.951 54.000 0.086 0.000 0.834 119 D CB 2.830 43.658 40.800 0.047 0.000 1.247 119 D HN 0.591 nan 8.370 nan 0.000 0.489 120 I N 1.268 121.918 120.570 0.133 0.000 2.325 120 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 120 I C 0.720 176.878 176.117 0.068 0.000 1.019 120 I CA -0.662 60.719 61.300 0.134 0.000 1.302 120 I CB 0.811 38.894 38.000 0.137 0.000 1.401 120 I HN 0.206 nan 8.210 nan 0.000 0.485 121 D N 4.621 125.054 120.400 0.055 0.000 2.419 121 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 121 D C 1.175 177.491 176.300 0.026 0.000 1.165 121 D CA 0.453 54.472 54.000 0.032 0.000 0.882 121 D CB 0.954 41.767 40.800 0.021 0.000 1.201 121 D HN 0.573 nan 8.370 nan 0.000 0.443 122 E N 1.522 121.733 120.200 0.018 0.000 2.204 122 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 122 E C 1.490 178.098 176.600 0.014 0.000 0.989 122 E CA 0.750 57.158 56.400 0.014 0.000 0.824 122 E CB -0.016 29.689 29.700 0.009 0.000 0.756 122 E HN 0.560 nan 8.360 nan 0.000 0.477 123 A N 0.792 123.620 122.820 0.013 0.000 2.206 123 A HA 0.251 4.571 4.320 -0.000 0.000 0.211 123 A C 1.111 178.704 177.584 0.015 0.000 1.158 123 A CA 0.532 52.577 52.037 0.012 0.000 0.761 123 A CB -0.215 18.790 19.000 0.009 0.000 0.801 123 A HN 0.249 nan 8.150 nan 0.000 0.473 124 A N 0.063 122.895 122.820 0.020 0.000 2.561 124 A HA 0.397 4.717 4.320 -0.000 0.000 0.251 124 A C 1.608 179.207 177.584 0.025 0.000 1.062 124 A CA 0.533 52.586 52.037 0.025 0.000 0.761 124 A CB -0.268 18.753 19.000 0.035 0.000 0.986 124 A HN 1.191 nan 8.150 nan 0.000 0.510 125 A N 3.146 125.981 122.820 0.026 0.000 1.842 125 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 125 A C 1.521 179.120 177.584 0.025 0.000 1.206 125 A CA 1.860 53.911 52.037 0.024 0.000 0.630 125 A CB -0.585 18.429 19.000 0.025 0.000 0.839 125 A HN 2.109 nan 8.150 nan 0.000 0.447 126 G N -0.701 108.118 108.800 0.032 0.000 4.101 126 G HA2 0.479 4.439 3.960 -0.000 0.000 0.262 126 G HA3 0.479 4.439 3.960 -0.000 0.000 0.262 126 G C -2.946 171.979 174.900 0.042 0.000 1.181 126 G CA -0.395 44.724 45.100 0.032 0.000 0.640 126 G HN 0.285 nan 8.290 nan 0.000 0.467 127 P HA 0.041 nan 4.420 nan 0.000 0.261 127 P C -0.602 176.739 177.300 0.068 0.000 1.165 127 P CA 0.747 63.888 63.100 0.069 0.000 0.759 127 P CB 1.027 32.774 31.700 0.078 0.000 0.772 128 K N 3.101 123.547 120.400 0.076 0.000 2.637 128 K HA 0.513 4.833 4.320 -0.000 0.000 0.248 128 K C -0.961 175.686 176.600 0.078 0.000 0.971 128 K CA -0.458 55.868 56.287 0.064 0.000 0.858 128 K CB 1.151 33.675 32.500 0.041 0.000 1.170 128 K HN 0.366 nan 8.250 nan 0.000 0.443 129 L N 1.957 123.230 121.223 0.084 0.000 2.408 129 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 129 L C -0.533 176.379 176.870 0.070 0.000 0.986 129 L CA -0.663 54.228 54.840 0.086 0.000 0.820 129 L CB 2.186 44.310 42.059 0.108 0.000 1.303 129 L HN 0.639 nan 8.230 nan 0.000 0.411 130 S N 1.195 116.925 115.700 0.050 0.000 2.595 130 S HA 0.982 5.452 4.470 -0.000 0.000 0.281 130 S C -0.936 173.683 174.600 0.031 0.000 1.117 130 S CA -0.715 57.508 58.200 0.038 0.000 0.873 130 S CB 2.369 65.583 63.200 0.023 0.000 1.108 130 S HN 0.828 nan 8.310 nan 0.000 0.477 131 A N 1.124 123.961 122.820 0.028 0.000 2.475 131 A HA 0.858 5.178 4.320 -0.000 0.000 0.301 131 A C -1.130 176.466 177.584 0.020 0.000 1.059 131 A CA -0.803 51.247 52.037 0.021 0.000 0.710 131 A CB 0.974 19.981 19.000 0.012 0.000 1.288 131 A HN 0.858 nan 8.150 nan 0.000 0.408 132 I N 1.065 121.642 120.570 0.011 0.000 2.569 132 I HA 0.623 4.793 4.170 -0.000 0.000 0.296 132 I C 0.256 176.380 176.117 0.012 0.000 1.028 132 I CA -0.587 60.718 61.300 0.008 0.000 1.082 132 I CB 2.220 40.206 38.000 -0.023 0.000 1.264 132 I HN 0.769 nan 8.210 nan 0.000 0.429 133 A N 5.663 128.513 122.820 0.050 0.000 2.331 133 A HA 0.591 4.911 4.320 -0.000 0.000 0.320 133 A C -0.824 176.775 177.584 0.025 0.000 1.138 133 A CA -0.548 51.554 52.037 0.109 0.000 0.790 133 A CB 0.903 20.076 19.000 0.289 0.000 1.206 133 A HN 0.711 nan 8.150 nan 0.000 0.470 134 Q N 2.335 122.116 119.800 -0.031 0.000 2.465 134 Q HA 0.296 4.636 4.340 -0.000 0.000 0.237 134 Q C -0.649 175.388 176.000 0.062 0.000 1.051 134 Q CA -0.083 55.665 55.803 -0.093 0.000 0.874 134 Q CB 1.083 29.656 28.738 -0.275 0.000 1.207 134 Q HN 0.672 nan 8.270 nan 0.000 0.508 135 K N 0.625 121.067 120.400 0.070 0.000 2.211 135 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 135 K C -0.106 176.497 176.600 0.005 0.000 1.002 135 K CA -0.688 55.566 56.287 -0.054 0.000 0.885 135 K CB 1.530 33.884 32.500 -0.244 0.000 1.136 135 K HN 0.545 nan 8.250 nan 0.000 0.448 136 S N -1.414 114.255 115.700 -0.052 0.000 2.705 136 S HA 0.289 4.759 4.470 -0.000 0.000 0.280 136 S C -0.552 174.017 174.600 -0.052 0.000 1.174 136 S CA -1.027 57.162 58.200 -0.018 0.000 0.823 136 S CB 1.062 64.274 63.200 0.019 0.000 1.162 136 S HN 0.336 nan 8.310 nan 0.000 0.487 137 V N 1.586 121.482 119.914 -0.030 0.000 2.843 137 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 137 V C 1.295 177.363 176.094 -0.043 0.000 1.120 137 V CA 1.137 63.416 62.300 -0.035 0.000 1.254 137 V CB 0.032 31.844 31.823 -0.018 0.000 0.901 137 V HN 1.237 nan 8.190 nan 0.000 0.503 138 G N 4.674 113.445 108.800 -0.048 0.000 2.432 138 G HA2 0.479 4.439 3.960 -0.000 0.000 0.239 138 G HA3 0.479 4.439 3.960 -0.000 0.000 0.239 138 G C -0.002 174.883 174.900 -0.025 0.000 1.291 138 G CA 0.519 45.590 45.100 -0.047 0.000 0.863 138 G HN 1.356 nan 8.290 nan 0.000 0.560 139 T N -1.588 112.953 114.554 -0.021 0.000 2.843 139 T HA 0.721 5.071 4.350 -0.000 0.000 0.302 139 T C 0.066 174.766 174.700 0.000 0.000 1.232 139 T CA -0.118 61.980 62.100 -0.002 0.000 1.009 139 T CB 1.448 70.320 68.868 0.007 0.000 1.254 139 T HN 1.378 nan 8.240 nan 0.000 0.504 140 A N 1.479 124.311 122.820 0.021 0.000 2.386 140 A HA 0.597 4.917 4.320 -0.000 0.000 0.246 140 A C -1.291 176.310 177.584 0.028 0.000 1.089 140 A CA -1.276 50.782 52.037 0.036 0.000 0.790 140 A CB -0.677 18.366 19.000 0.071 0.000 1.042 140 A HN 0.696 nan 8.150 nan 0.000 0.497 141 P HA -0.208 nan 4.420 nan 0.000 0.215 141 P C 1.137 178.483 177.300 0.077 0.000 1.157 141 P CA 2.314 65.391 63.100 -0.039 0.000 0.874 141 P CB -0.289 31.330 31.700 -0.135 0.000 0.790 142 S N -2.953 112.842 115.700 0.160 0.000 3.144 142 S HA -0.294 4.176 4.470 -0.000 0.000 0.629 142 S C 0.082 174.799 174.600 0.195 0.000 2.962 142 S CA 0.121 58.425 58.200 0.174 0.000 3.700 142 S CB -2.211 61.068 63.200 0.130 0.000 0.286 142 S HN 0.334 nan 8.310 nan 0.000 1.464 143 W N 2.110 123.388 121.300 -0.036 0.000 2.505 143 W HA 0.477 5.137 4.660 -0.000 0.000 0.332 143 W C -0.822 175.683 176.519 -0.024 0.000 1.434 143 W CA -0.042 57.241 57.345 -0.103 0.000 1.320 143 W CB -0.027 29.244 29.460 -0.315 0.000 1.363 143 W HN 0.538 nan 8.180 nan 0.000 0.565 144 L N 4.633 125.724 121.223 -0.219 0.000 2.350 144 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 144 L C 0.309 177.232 176.870 0.088 0.000 1.015 144 L CA -0.777 54.104 54.840 0.068 0.000 0.821 144 L CB 2.139 44.282 42.059 0.141 0.000 1.370 144 L HN 0.110 nan 8.230 nan 0.000 0.416 145 T N 2.744 117.486 114.554 0.313 0.000 2.771 145 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 145 T C 0.045 174.907 174.700 0.270 0.000 0.954 145 T CA -0.083 62.190 62.100 0.288 0.000 1.045 145 T CB 0.193 69.223 68.868 0.270 0.000 0.917 145 T HN 0.346 nan 8.240 nan 0.000 0.484 146 M N 3.438 123.213 119.600 0.292 0.000 2.065 146 M HA 0.330 4.810 4.480 -0.000 0.000 0.332 146 M C 0.241 176.729 176.300 0.313 0.000 0.988 146 M CA -0.421 55.069 55.300 0.317 0.000 0.944 146 M CB 1.003 33.848 32.600 0.409 0.000 1.357 146 M HN 0.295 nan 8.290 nan 0.000 0.388 147 R N 2.715 123.310 120.500 0.160 0.000 2.296 147 R HA 0.285 4.625 4.340 -0.000 0.000 0.323 147 R C -0.697 175.611 176.300 0.013 0.000 1.067 147 R CA -0.024 56.102 56.100 0.043 0.000 0.946 147 R CB 0.517 30.698 30.300 -0.198 0.000 0.991 147 R HN 0.489 nan 8.270 nan 0.000 0.448 148 R N 2.737 123.300 120.500 0.106 0.000 2.711 148 R HA 0.327 4.667 4.340 -0.000 0.000 0.284 148 R C -0.618 175.500 176.300 -0.304 0.000 0.968 148 R CA -1.214 54.850 56.100 -0.059 0.000 0.924 148 R CB 1.288 31.710 30.300 0.204 0.000 1.162 148 R HN 0.554 nan 8.270 nan 0.000 0.465 149 N N 1.294 119.655 118.700 -0.564 0.000 2.399 149 N HA 0.500 5.240 4.740 -0.000 0.000 0.295 149 N C -1.448 173.566 175.510 -0.827 0.000 1.048 149 N CA -0.151 52.592 53.050 -0.512 0.000 0.886 149 N CB 0.682 39.024 38.487 -0.242 0.000 1.185 149 N HN 0.256 nan 8.380 nan 0.000 0.487 150 F N 1.890 121.755 119.950 -0.142 0.000 2.591 150 F HA 0.487 5.014 4.527 -0.000 0.000 0.309 150 F C -0.830 174.815 175.800 -0.260 0.000 1.098 150 F CA -0.681 57.288 58.000 -0.053 0.000 0.937 150 F CB 1.259 40.273 39.000 0.023 0.000 1.250 150 F HN 0.227 nan 8.300 nan 0.000 0.447 151 F N 2.831 122.911 119.950 0.216 0.000 2.449 151 F HA 0.595 5.122 4.527 -0.000 0.000 0.342 151 F C -0.177 175.694 175.800 0.118 0.000 1.127 151 F CA -0.792 57.287 58.000 0.132 0.000 0.975 151 F CB 1.673 40.722 39.000 0.081 0.000 1.146 151 F HN 0.182 nan 8.300 nan 0.000 0.444 152 K N 2.322 122.853 120.400 0.219 0.000 2.426 152 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 152 K C -1.196 175.476 176.600 0.120 0.000 0.941 152 K CA -1.231 55.144 56.287 0.147 0.000 0.808 152 K CB 2.723 35.280 32.500 0.096 0.000 1.265 152 K HN 0.501 nan 8.250 nan 0.000 0.432 153 Q N 2.631 122.486 119.800 0.092 0.000 2.295 153 Q HA 0.259 4.599 4.340 -0.000 0.000 0.259 153 Q C -1.111 174.920 176.000 0.050 0.000 0.976 153 Q CA -0.094 55.751 55.803 0.071 0.000 0.923 153 Q CB 0.595 29.368 28.738 0.058 0.000 1.185 153 Q HN 0.470 nan 8.270 nan 0.000 0.410 154 L N 4.892 126.142 121.223 0.045 0.000 2.295 154 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 154 L C -0.370 176.513 176.870 0.023 0.000 1.035 154 L CA -0.600 54.258 54.840 0.028 0.000 0.806 154 L CB 1.435 43.509 42.059 0.025 0.000 1.214 154 L HN 0.859 nan 8.230 nan 0.000 0.426 155 N N 1.564 120.272 118.700 0.015 0.000 2.476 155 N HA 0.196 4.936 4.740 -0.000 0.000 0.276 155 N C -0.433 175.082 175.510 0.008 0.000 1.204 155 N CA -0.738 52.319 53.050 0.012 0.000 0.974 155 N CB 0.664 39.157 38.487 0.010 0.000 1.204 155 N HN 0.432 nan 8.380 nan 0.000 0.543 156 N N 0.024 118.728 118.700 0.008 0.000 2.437 156 N HA 0.468 5.208 4.740 -0.000 0.000 0.243 156 N C 0.064 175.575 175.510 0.003 0.000 1.041 156 N CA 0.423 53.477 53.050 0.006 0.000 0.940 156 N CB 0.063 38.555 38.487 0.007 0.000 1.133 156 N HN 0.769 nan 8.380 nan 0.000 0.506 157 G N 1.706 110.505 108.800 -0.001 0.000 2.113 157 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.082 157 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.082 157 G C -1.229 173.666 174.900 -0.008 0.000 1.155 157 G CA -0.367 44.731 45.100 -0.003 0.000 1.241 157 G HN 0.526 nan 8.290 nan 0.000 0.453 158 T N 1.581 116.130 114.554 -0.008 0.000 2.824 158 T HA 0.702 5.052 4.350 -0.000 0.000 0.282 158 T C -0.607 174.087 174.700 -0.010 0.000 0.993 158 T CA 0.083 62.175 62.100 -0.013 0.000 0.967 158 T CB 1.668 70.529 68.868 -0.013 0.000 0.960 158 T HN 0.690 nan 8.240 nan 0.000 0.441 159 T N 3.154 117.700 114.554 -0.013 0.000 2.863 159 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 159 T C -0.627 174.068 174.700 -0.008 0.000 1.009 159 T CA -0.934 61.162 62.100 -0.006 0.000 0.989 159 T CB 1.771 70.638 68.868 -0.001 0.000 1.004 159 T HN 0.497 nan 8.240 nan 0.000 0.455 160 E N 1.784 121.982 120.200 -0.004 0.000 2.210 160 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 160 E C -0.961 175.639 176.600 0.001 0.000 0.883 160 E CA -0.629 55.768 56.400 -0.004 0.000 0.761 160 E CB 2.142 31.837 29.700 -0.008 0.000 1.156 160 E HN 0.477 nan 8.360 nan 0.000 0.412 161 I N 2.309 122.881 120.570 0.004 0.000 2.405 161 I HA 0.294 4.464 4.170 -0.000 0.000 0.280 161 I C 0.369 176.485 176.117 -0.001 0.000 1.027 161 I CA -0.051 61.251 61.300 0.003 0.000 1.161 161 I CB 1.464 39.468 38.000 0.006 0.000 1.300 161 I HN 0.610 nan 8.210 nan 0.000 0.463 162 A N 3.611 126.424 122.820 -0.012 0.000 2.545 162 A HA 0.149 4.469 4.320 -0.000 0.000 0.263 162 A C 0.799 178.369 177.584 -0.024 0.000 1.202 162 A CA -0.163 51.863 52.037 -0.018 0.000 0.959 162 A CB -0.067 18.920 19.000 -0.022 0.000 1.124 162 A HN 0.691 nan 8.150 nan 0.000 0.543 163 D N 0.209 120.589 120.400 -0.033 0.000 2.460 163 D HA 0.166 4.806 4.640 -0.000 0.000 0.229 163 D C 0.053 176.300 176.300 -0.088 0.000 1.170 163 D CA -0.223 53.754 54.000 -0.039 0.000 0.827 163 D CB -0.400 40.389 40.800 -0.017 0.000 0.973 163 D HN 0.339 nan 8.370 nan 0.000 0.496 164 L N 0.950 122.104 121.223 -0.114 0.000 2.367 164 L HA 0.260 4.600 4.340 -0.000 0.000 0.275 164 L C -1.867 174.951 176.870 -0.087 0.000 1.129 164 L CA -1.708 53.007 54.840 -0.210 0.000 0.839 164 L CB 0.398 42.358 42.059 -0.165 0.000 1.133 164 L HN -0.235 nan 8.230 nan 0.000 0.453 165 P HA 0.019 nan 4.420 nan 0.000 0.264 165 P C -0.659 176.623 177.300 -0.029 0.000 1.183 165 P CA 0.272 63.383 63.100 0.018 0.000 0.763 165 P CB 0.341 32.146 31.700 0.176 0.000 0.807 166 R N 3.300 123.748 120.500 -0.087 0.000 2.835 166 R HA 0.228 4.568 4.340 -0.000 0.000 0.290 166 R C -2.202 173.994 176.300 -0.174 0.000 1.410 166 R CA -1.484 54.565 56.100 -0.086 0.000 1.590 166 R CB 0.558 30.844 30.300 -0.023 0.000 1.288 166 R HN 0.444 nan 8.270 nan 0.000 0.637 167 P HA -0.048 nan 4.420 nan 0.000 0.260 167 P C 0.304 177.539 177.300 -0.109 0.000 1.185 167 P CA 0.174 62.999 63.100 -0.457 0.000 0.763 167 P CB 0.756 31.677 31.700 -1.298 0.000 0.776 168 V N 3.480 123.400 119.914 0.009 0.000 2.599 168 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 168 V C 1.831 178.039 176.094 0.190 0.000 1.034 168 V CA 1.659 64.011 62.300 0.086 0.000 1.115 168 V CB -0.187 31.667 31.823 0.052 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.668 112.551 108.800 0.138 0.000 2.241 169 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 169 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 169 G C 0.053 174.998 174.900 0.075 0.000 0.998 169 G CA 0.176 45.334 45.100 0.096 0.000 0.621 169 G HN 0.609 nan 8.290 nan 0.000 0.519 170 Y N 0.784 121.077 120.300 -0.012 0.000 2.289 170 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 170 Y C 1.525 177.457 175.900 0.053 0.000 1.324 170 Y CA -0.302 57.783 58.100 -0.024 0.000 1.478 170 Y CB 0.588 38.959 38.460 -0.148 0.000 1.378 170 Y HN 0.140 nan 8.280 nan 0.000 0.558 171 R N 0.588 121.237 120.500 0.248 0.000 2.912 171 R HA 0.642 4.982 4.340 -0.000 0.000 0.262 171 R C -1.665 174.725 176.300 0.150 0.000 1.057 171 R CA -1.079 55.134 56.100 0.188 0.000 0.981 171 R CB 1.962 32.415 30.300 0.255 0.000 1.201 171 R HN 0.540 nan 8.270 nan 0.000 0.484 172 I N 1.324 121.898 120.570 0.007 0.000 2.411 172 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 172 I C 0.701 176.828 176.117 0.017 0.000 1.012 172 I CA -0.251 60.997 61.300 -0.086 0.000 1.119 172 I CB 1.948 39.810 38.000 -0.230 0.000 1.261 172 I HN 0.811 nan 8.210 nan 0.000 0.448 173 A N 5.175 128.045 122.820 0.083 0.000 1.898 173 A HA 0.573 4.893 4.320 -0.000 0.000 0.214 173 A C 1.011 178.681 177.584 0.144 0.000 1.183 173 A CA 1.266 53.382 52.037 0.132 0.000 0.622 173 A CB 0.118 19.185 19.000 0.112 0.000 0.824 173 A HN 0.779 nan 8.150 nan 0.000 0.444 174 A N -1.791 121.053 122.820 0.040 0.000 2.601 174 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 174 A C -1.501 175.897 177.584 -0.310 0.000 1.075 174 A CA -0.464 51.445 52.037 -0.212 0.000 0.671 174 A CB 0.520 19.317 19.000 -0.338 0.000 1.277 174 A HN 0.299 nan 8.150 nan 0.000 0.417 175 I N 1.757 122.013 120.570 -0.523 0.000 2.499 175 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 175 I C -1.099 174.719 176.117 -0.498 0.000 1.048 175 I CA -0.421 60.656 61.300 -0.370 0.000 1.062 175 I CB 2.054 39.947 38.000 -0.178 0.000 1.238 175 I HN 0.624 nan 8.210 nan 0.000 0.426 176 H N 7.136 126.178 119.070 -0.048 0.000 2.595 176 H HA 0.464 5.020 4.556 -0.000 0.000 0.313 176 H C -0.648 174.678 175.328 -0.004 0.000 1.023 176 H CA -0.564 55.462 56.048 -0.036 0.000 1.218 176 H CB 1.921 31.649 29.762 -0.057 0.000 1.403 176 H HN 0.397 nan 8.280 nan 0.000 0.477 177 I N 3.909 124.552 120.570 0.122 0.000 2.291 177 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 177 I C 0.468 176.637 176.117 0.086 0.000 1.064 177 I CA -0.215 61.138 61.300 0.089 0.000 1.269 177 I CB 0.473 38.519 38.000 0.076 0.000 1.418 177 I HN 0.201 nan 8.210 nan 0.000 0.485 178 K N 6.907 127.335 120.400 0.047 0.000 2.206 178 K HA 0.688 5.008 4.320 -0.000 0.000 0.268 178 K C -0.509 176.116 176.600 0.041 0.000 1.111 178 K CA -0.212 56.097 56.287 0.036 0.000 0.955 178 K CB 1.002 33.505 32.500 0.005 0.000 1.406 178 K HN 0.693 nan 8.250 nan 0.000 0.427 179 A N 0.953 123.803 122.820 0.051 0.000 2.594 179 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 179 A C -0.006 177.607 177.584 0.048 0.000 1.071 179 A CA -0.553 51.513 52.037 0.048 0.000 0.685 179 A CB 1.472 20.497 19.000 0.042 0.000 1.285 179 A HN 0.530 nan 8.150 nan 0.000 0.405 180 A N 0.246 123.091 122.820 0.041 0.000 2.195 180 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 180 A C 1.295 178.901 177.584 0.037 0.000 1.165 180 A CA 1.325 53.385 52.037 0.038 0.000 0.806 180 A CB -0.096 18.923 19.000 0.031 0.000 0.847 180 A HN 1.832 nan 8.150 nan 0.000 0.482 181 G N -0.233 108.587 108.800 0.034 0.000 4.044 181 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 181 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 181 G C -0.345 174.569 174.900 0.023 0.000 1.101 181 G CA -0.010 45.106 45.100 0.028 0.000 0.884 181 G HN 0.098 nan 8.290 nan 0.000 0.538 182 V N 1.202 121.136 119.914 0.033 0.000 2.408 182 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 182 V C 0.408 176.524 176.094 0.037 0.000 1.047 182 V CA -0.255 62.052 62.300 0.010 0.000 0.937 182 V CB 1.405 33.226 31.823 -0.004 0.000 0.999 182 V HN 0.235 nan 8.190 nan 0.000 0.472 183 D N 3.234 123.636 120.400 0.004 0.000 2.269 183 D HA 0.291 4.931 4.640 -0.000 0.000 0.220 183 D C 0.662 176.988 176.300 0.044 0.000 0.962 183 D CA 1.218 55.238 54.000 0.034 0.000 0.884 183 D CB 0.721 41.531 40.800 0.016 0.000 1.023 183 D HN 0.654 nan 8.370 nan 0.000 0.484 184 A N -0.081 122.706 122.820 -0.055 0.000 2.587 184 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 184 A C -1.282 176.122 177.584 -0.300 0.000 1.087 184 A CA -0.501 51.485 52.037 -0.086 0.000 0.692 184 A CB 1.829 20.829 19.000 0.001 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.411 120.106 119.914 -0.365 0.000 3.007 185 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 185 V C -0.548 175.515 176.094 -0.053 0.000 1.120 185 V CA -0.536 61.557 62.300 -0.345 0.000 0.980 185 V CB 2.040 33.413 31.823 -0.750 0.000 1.033 185 V HN 1.001 nan 8.190 nan 0.000 0.429 186 E N 1.939 122.148 120.200 0.015 0.000 2.272 186 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 186 E C -2.258 174.457 176.600 0.193 0.000 0.877 186 E CA -0.541 55.921 56.400 0.103 0.000 0.755 186 E CB 2.285 32.015 29.700 0.050 0.000 1.192 186 E HN 0.520 nan 8.360 nan 0.000 0.422 187 F N 4.148 124.164 119.950 0.110 0.000 2.507 187 F HA 0.379 4.906 4.527 -0.000 0.000 0.325 187 F C -1.109 174.807 175.800 0.193 0.000 1.116 187 F CA -0.247 57.849 58.000 0.161 0.000 0.930 187 F CB 1.355 40.506 39.000 0.251 0.000 1.146 187 F HN 0.491 nan 8.300 nan 0.000 0.447 188 Q N 5.748 125.170 119.800 -0.630 0.000 2.416 188 Q HA 0.714 5.054 4.340 -0.000 0.000 0.281 188 Q C -2.006 173.689 176.000 -0.508 0.000 1.067 188 Q CA -1.044 54.525 55.803 -0.390 0.000 0.809 188 Q CB 2.996 31.630 28.738 -0.174 0.000 1.418 188 Q HN 0.717 nan 8.270 nan 0.000 0.411 189 I N 1.810 122.297 120.570 -0.139 0.000 2.468 189 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 189 I C -1.058 175.073 176.117 0.023 0.000 1.038 189 I CA -0.648 60.617 61.300 -0.058 0.000 1.083 189 I CB 1.798 39.837 38.000 0.065 0.000 1.223 189 I HN 0.736 nan 8.210 nan 0.000 0.443 190 D N 5.329 125.715 120.400 -0.023 0.000 2.746 190 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 190 D C 1.127 177.409 176.300 -0.030 0.000 1.129 190 D CA 1.684 55.678 54.000 -0.011 0.000 0.691 190 D CB -0.907 39.907 40.800 0.022 0.000 1.077 190 D HN 1.140 nan 8.370 nan 0.000 0.432 191 G N -1.494 107.273 108.800 -0.056 0.000 2.347 191 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.247 191 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.247 191 G C 0.625 175.463 174.900 -0.103 0.000 1.037 191 G CA 0.601 45.660 45.100 -0.069 0.000 0.622 191 G HN 0.566 nan 8.290 nan 0.000 0.521 192 T N 2.022 116.502 114.554 -0.122 0.000 2.817 192 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 192 T C 0.492 175.013 174.700 -0.297 0.000 0.958 192 T CA 0.433 62.376 62.100 -0.262 0.000 1.157 192 T CB 1.083 69.737 68.868 -0.356 0.000 0.898 192 T HN 0.343 nan 8.240 nan 0.000 0.536 193 K N 3.306 123.538 120.400 -0.280 0.000 2.183 193 K HA 0.114 4.434 4.320 -0.000 0.000 0.272 193 K C 0.141 176.659 176.600 -0.137 0.000 1.113 193 K CA -0.345 55.856 56.287 -0.145 0.000 0.949 193 K CB 0.149 32.601 32.500 -0.079 0.000 1.365 193 K HN 0.716 nan 8.250 nan 0.000 0.420 194 W N 2.140 123.505 121.300 0.109 0.000 2.467 194 W HA -0.017 4.643 4.660 -0.000 0.000 0.275 194 W C 0.534 177.192 176.519 0.231 0.000 1.239 194 W CA 0.025 57.490 57.345 0.199 0.000 1.266 194 W CB 0.455 30.107 29.460 0.319 0.000 1.112 194 W HN 0.165 nan 8.180 nan 0.000 0.576 195 R N 1.193 121.959 120.500 0.443 0.000 2.468 195 R HA 0.125 4.465 4.340 -0.000 0.000 0.302 195 R C -0.910 175.517 176.300 0.211 0.000 1.041 195 R CA -0.531 55.764 56.100 0.325 0.000 0.899 195 R CB 0.913 31.438 30.300 0.375 0.000 1.167 195 R HN -0.161 nan 8.270 nan 0.000 0.483 196 D N 1.175 121.661 120.400 0.142 0.000 2.346 196 D HA -0.063 4.577 4.640 -0.000 0.000 0.236 196 D C 0.076 176.435 176.300 0.098 0.000 1.259 196 D CA -0.196 53.859 54.000 0.092 0.000 0.898 196 D CB 0.923 41.764 40.800 0.068 0.000 1.178 196 D HN 0.178 nan 8.370 nan 0.000 0.457 197 L N 2.733 123.995 121.223 0.065 0.000 2.652 197 L HA 0.086 4.426 4.340 -0.000 0.000 0.284 197 L C -0.512 176.403 176.870 0.075 0.000 1.204 197 L CA 0.458 55.331 54.840 0.054 0.000 1.105 197 L CB -0.848 41.227 42.059 0.026 0.000 1.393 197 L HN 0.193 nan 8.230 nan 0.000 0.452 198 L N 4.327 125.623 121.223 0.121 0.000 2.290 198 L HA 0.257 4.597 4.340 -0.000 0.000 0.284 198 L C 0.769 177.753 176.870 0.189 0.000 1.078 198 L CA -0.511 54.422 54.840 0.154 0.000 0.815 198 L CB 0.790 42.965 42.059 0.192 0.000 1.162 198 L HN 0.482 nan 8.230 nan 0.000 0.435 199 K N 2.096 122.578 120.400 0.138 0.000 2.355 199 K HA -0.034 4.286 4.320 -0.000 0.000 0.270 199 K C 1.041 177.761 176.600 0.201 0.000 1.003 199 K CA 0.087 56.457 56.287 0.139 0.000 0.957 199 K CB 0.986 33.534 32.500 0.080 0.000 0.939 199 K HN 0.420 nan 8.250 nan 0.000 0.482 200 K N 2.548 123.096 120.400 0.247 0.000 2.059 200 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 200 K C 1.683 178.322 176.600 0.065 0.000 1.050 200 K CA 1.987 58.406 56.287 0.220 0.000 0.927 200 K CB -0.175 32.449 32.500 0.207 0.000 0.714 200 K HN 0.684 nan 8.250 nan 0.000 0.447 201 A N 1.251 124.110 122.820 0.066 0.000 1.940 201 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 201 A C 1.707 179.327 177.584 0.060 0.000 1.176 201 A CA 2.066 54.130 52.037 0.044 0.000 0.631 201 A CB -0.528 18.489 19.000 0.028 0.000 0.814 201 A HN 0.477 nan 8.150 nan 0.000 0.446 202 D N -0.804 119.635 120.400 0.065 0.000 2.137 202 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 202 D C 1.826 178.190 176.300 0.107 0.000 0.970 202 D CA 1.413 55.466 54.000 0.088 0.000 0.837 202 D CB -0.435 40.409 40.800 0.073 0.000 0.981 202 D HN 0.566 nan 8.370 nan 0.000 0.475 203 N N 0.865 119.587 118.700 0.036 0.000 2.142 203 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 203 N C 1.087 176.531 175.510 -0.111 0.000 1.023 203 N CA 1.332 54.336 53.050 -0.077 0.000 0.852 203 N CB 0.104 38.410 38.487 -0.301 0.000 0.998 203 N HN -0.116 nan 8.380 nan 0.000 0.424 204 D N -1.109 119.230 120.400 -0.101 0.000 2.219 204 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 204 D C 1.363 177.667 176.300 0.008 0.000 0.970 204 D CA 0.617 54.571 54.000 -0.077 0.000 0.851 204 D CB -0.334 40.433 40.800 -0.056 0.000 0.943 204 D HN 0.448 nan 8.370 nan 0.000 0.488 205 Y N 1.061 121.333 120.300 -0.047 0.000 2.220 205 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 205 Y C 1.982 177.880 175.900 -0.004 0.000 1.129 205 Y CA 1.137 59.222 58.100 -0.024 0.000 1.161 205 Y CB -0.243 38.208 38.460 -0.014 0.000 0.997 205 Y HN -0.100 nan 8.280 nan 0.000 0.522 206 I N -0.344 120.220 120.570 -0.010 0.000 2.315 206 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 206 I C 2.299 178.435 176.117 0.032 0.000 1.117 206 I CA 1.121 62.415 61.300 -0.010 0.000 1.404 206 I CB -0.460 37.602 38.000 0.103 0.000 1.071 206 I HN 0.245 nan 8.210 nan 0.000 0.419 207 L N 0.458 121.661 121.223 -0.034 0.000 1.989 207 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 207 L C 2.558 179.407 176.870 -0.036 0.000 1.071 207 L CA 1.700 56.516 54.840 -0.040 0.000 0.749 207 L CB -0.626 41.368 42.059 -0.109 0.000 0.890 207 L HN 0.245 nan 8.230 nan 0.000 0.431 208 E N -0.531 119.607 120.200 -0.103 0.000 2.204 208 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 208 E C 2.116 178.600 176.600 -0.192 0.000 0.990 208 E CA 0.794 57.119 56.400 -0.126 0.000 0.821 208 E CB -0.105 29.522 29.700 -0.121 0.000 0.750 208 E HN 0.473 nan 8.360 nan 0.000 0.477 209 Q N -0.226 119.389 119.800 -0.308 0.000 2.291 209 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 209 Q C 0.393 176.090 176.000 -0.504 0.000 0.976 209 Q CA 1.046 56.569 55.803 -0.467 0.000 0.875 209 Q CB 0.187 28.559 28.738 -0.610 0.000 0.927 209 Q HN 0.399 nan 8.270 nan 0.000 0.450 210 Y N -1.497 118.717 120.300 -0.143 0.000 2.681 210 Y HA 0.302 4.852 4.550 -0.000 0.000 0.267 210 Y C 1.074 176.931 175.900 -0.072 0.000 1.166 210 Y CA 0.206 58.251 58.100 -0.091 0.000 1.209 210 Y CB 1.036 39.450 38.460 -0.076 0.000 1.161 210 Y HN 0.171 nan 8.280 nan 0.000 0.534 211 G N 0.152 108.946 108.800 -0.011 0.000 2.148 211 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 211 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 211 G C 0.182 175.076 174.900 -0.011 0.000 0.981 211 G CA -0.193 44.899 45.100 -0.014 0.000 0.670 211 G HN 0.111 nan 8.290 nan 0.000 0.528 212 K N 0.174 120.563 120.400 -0.018 0.000 2.087 212 K HA 0.773 5.093 4.320 -0.000 0.000 0.255 212 K C 0.306 176.861 176.600 -0.075 0.000 0.988 212 K CA 0.100 56.352 56.287 -0.058 0.000 0.915 212 K CB 1.731 34.182 32.500 -0.082 0.000 1.043 212 K HN 0.688 nan 8.250 nan 0.000 0.457 213 A N 1.574 124.338 122.820 -0.094 0.000 2.304 213 A HA 0.427 4.747 4.320 -0.000 0.000 0.323 213 A C -0.303 177.225 177.584 -0.093 0.000 1.195 213 A CA -0.777 51.211 52.037 -0.082 0.000 0.826 213 A CB 0.671 19.626 19.000 -0.074 0.000 1.184 213 A HN 0.370 nan 8.150 nan 0.000 0.496 214 V N 4.028 123.897 119.914 -0.076 0.000 2.508 214 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 214 V C 0.305 176.360 176.094 -0.065 0.000 1.041 214 V CA 0.128 62.383 62.300 -0.076 0.000 1.016 214 V CB 0.426 32.210 31.823 -0.065 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.115 125.297 121.223 -0.069 0.000 2.350 215 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 215 L C 0.186 177.036 176.870 -0.034 0.000 1.099 215 L CA -0.769 54.036 54.840 -0.059 0.000 0.808 215 L CB 0.698 42.711 42.059 -0.077 0.000 1.149 215 L HN 0.543 nan 8.230 nan 0.000 0.442 216 D N 2.961 123.346 120.400 -0.026 0.000 2.455 216 D HA -0.029 4.611 4.640 -0.000 0.000 0.241 216 D C 0.461 176.762 176.300 0.002 0.000 1.138 216 D CA 0.415 54.409 54.000 -0.010 0.000 0.877 216 D CB 0.204 40.998 40.800 -0.009 0.000 1.187 216 D HN 0.447 nan 8.370 nan 0.000 0.451 217 N N 0.685 119.395 118.700 0.016 0.000 2.727 217 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 217 N C -0.823 174.712 175.510 0.042 0.000 1.048 217 N CA 0.937 54.006 53.050 0.031 0.000 0.714 217 N CB -1.284 37.219 38.487 0.027 0.000 0.959 217 N HN 0.351 nan 8.380 nan 0.000 0.544 218 T N 0.162 114.743 114.554 0.046 0.000 2.952 218 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 218 T C -0.964 173.791 174.700 0.092 0.000 1.064 218 T CA -0.508 61.631 62.100 0.066 0.000 1.008 218 T CB 1.899 70.786 68.868 0.030 0.000 1.078 218 T HN 0.184 nan 8.240 nan 0.000 0.459 219 Y N 2.326 122.628 120.300 0.004 0.000 2.478 219 Y HA 0.443 4.993 4.550 -0.000 0.000 0.329 219 Y C -0.032 175.841 175.900 -0.045 0.000 0.967 219 Y CA -0.395 57.695 58.100 -0.016 0.000 1.255 219 Y CB 0.744 39.195 38.460 -0.015 0.000 1.103 219 Y HN 0.582 nan 8.280 nan 0.000 0.497 220 T N 7.349 121.800 114.554 -0.172 0.000 2.806 220 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 220 T C -0.020 174.482 174.700 -0.331 0.000 0.966 220 T CA -0.259 61.729 62.100 -0.187 0.000 1.060 220 T CB 0.412 69.236 68.868 -0.075 0.000 0.927 220 T HN 0.510 nan 8.240 nan 0.000 0.485 221 I N 3.431 123.750 120.570 -0.418 0.000 2.442 221 I HA 0.170 4.340 4.170 -0.000 0.000 0.279 221 I C 0.133 175.711 176.117 -0.898 0.000 1.081 221 I CA -0.562 60.383 61.300 -0.593 0.000 1.197 221 I CB 0.561 38.208 38.000 -0.587 0.000 1.394 221 I HN 0.475 nan 8.210 nan 0.000 0.488 222 D N 4.908 124.921 120.400 -0.645 0.000 2.325 222 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 222 D C 0.376 176.351 176.300 -0.542 0.000 1.196 222 D CA 0.074 53.766 54.000 -0.513 0.000 0.866 222 D CB 0.779 41.397 40.800 -0.304 0.000 1.101 222 D HN 0.254 nan 8.370 nan 0.000 0.476 223 F N 2.010 121.839 119.950 -0.201 0.000 2.727 223 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 223 F C 1.427 177.142 175.800 -0.142 0.000 1.097 223 F CA 0.081 57.970 58.000 -0.185 0.000 1.330 223 F CB 0.148 39.023 39.000 -0.209 0.000 1.084 223 F HN 0.259 nan 8.300 nan 0.000 0.578 224 M N -0.213 119.380 119.600 -0.012 0.000 3.002 224 M HA 0.181 4.661 4.480 -0.000 0.000 0.398 224 M C 0.943 177.186 176.300 -0.095 0.000 1.366 224 M CA 0.092 55.376 55.300 -0.026 0.000 0.824 224 M CB 0.498 33.105 32.600 0.013 0.000 1.414 224 M HN 0.129 nan 8.290 nan 0.000 0.501 225 L N 0.171 121.263 121.223 -0.217 0.000 2.081 225 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 225 L C 1.927 178.623 176.870 -0.290 0.000 1.080 225 L CA 1.683 56.296 54.840 -0.377 0.000 0.754 225 L CB -0.229 41.331 42.059 -0.832 0.000 0.893 225 L HN 0.476 nan 8.230 nan 0.000 0.433 226 E N -0.861 119.212 120.200 -0.211 0.000 2.435 226 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 226 E C 1.494 178.102 176.600 0.014 0.000 1.029 226 E CA 0.527 56.910 56.400 -0.028 0.000 0.865 226 E CB 0.218 29.918 29.700 -0.000 0.000 0.833 226 E HN 0.571 nan 8.360 nan 0.000 0.510 227 G N 2.267 111.060 108.800 -0.012 0.000 2.175 227 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 227 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 227 G C -0.067 174.834 174.900 0.001 0.000 0.982 227 G CA 0.171 45.269 45.100 -0.003 0.000 0.641 227 G HN 0.301 nan 8.290 nan 0.000 0.527 228 D N 0.482 120.883 120.400 0.003 0.000 2.325 228 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 228 D C 1.432 177.713 176.300 -0.031 0.000 1.196 228 D CA 0.289 54.293 54.000 0.005 0.000 0.866 228 D CB 1.409 42.237 40.800 0.046 0.000 1.101 228 D HN 0.192 nan 8.370 nan 0.000 0.476 229 V N 5.271 125.107 119.914 -0.130 0.000 2.594 229 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 229 V C 0.879 176.826 176.094 -0.244 0.000 1.069 229 V CA 1.523 63.709 62.300 -0.191 0.000 1.082 229 V CB -0.696 30.936 31.823 -0.319 0.000 0.680 229 V HN 0.598 nan 8.190 nan 0.000 0.469 230 Y N -0.587 119.713 120.300 0.001 0.000 2.529 230 Y HA 0.129 4.679 4.550 -0.000 0.000 0.290 230 Y C 2.233 178.114 175.900 -0.031 0.000 1.177 230 Y CA 0.244 58.331 58.100 -0.023 0.000 1.305 230 Y CB -0.161 38.276 38.460 -0.037 0.000 1.047 230 Y HN 0.314 nan 8.280 nan 0.000 0.522 231 Q N -0.201 119.641 119.800 0.070 0.000 2.384 231 Q HA 0.074 4.414 4.340 -0.000 0.000 0.207 231 Q C 1.000 176.990 176.000 -0.016 0.000 0.904 231 Q CA 0.276 56.093 55.803 0.024 0.000 0.933 231 Q CB -0.084 28.668 28.738 0.024 0.000 1.077 231 Q HN 0.418 nan 8.270 nan 0.000 0.522 232 S N -0.778 114.922 115.700 0.001 0.000 2.589 232 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 232 S C 0.464 174.948 174.600 -0.192 0.000 1.342 232 S CA -0.770 57.408 58.200 -0.037 0.000 1.005 232 S CB 0.976 64.209 63.200 0.054 0.000 0.909 232 S HN -0.042 nan 8.310 nan 0.000 0.555 233 V N 2.446 122.121 119.914 -0.397 0.000 2.446 233 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 233 V C 0.149 176.147 176.094 -0.160 0.000 1.030 233 V CA -0.437 61.611 62.300 -0.420 0.000 1.033 233 V CB 0.142 31.588 31.823 -0.628 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.420 128.578 121.223 -0.107 0.000 2.268 234 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 234 L C 0.199 177.069 176.870 -0.000 0.000 1.064 234 L CA 0.174 55.012 54.840 -0.004 0.000 0.824 234 L CB 0.512 42.580 42.059 0.016 0.000 1.202 234 L HN 0.546 nan 8.230 nan 0.000 0.433 235 L N 5.204 126.450 121.223 0.039 0.000 2.450 235 L HA 0.085 4.425 4.340 -0.000 0.000 0.256 235 L C 0.371 177.264 176.870 0.040 0.000 1.374 235 L CA -0.081 54.782 54.840 0.038 0.000 1.210 235 L CB -0.827 41.267 42.059 0.058 0.000 1.394 235 L HN 0.638 nan 8.230 nan 0.000 0.438 236 D N 1.139 121.555 120.400 0.025 0.000 2.414 236 D HA -0.094 4.546 4.640 -0.000 0.000 0.242 236 D C 1.026 177.340 176.300 0.023 0.000 1.129 236 D CA 0.156 54.172 54.000 0.027 0.000 0.885 236 D CB 1.115 41.928 40.800 0.022 0.000 1.198 236 D HN 0.413 nan 8.370 nan 0.000 0.437 237 Q N 2.670 122.484 119.800 0.024 0.000 2.181 237 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 237 Q C 1.165 177.173 176.000 0.014 0.000 0.980 237 Q CA 1.327 57.142 55.803 0.019 0.000 0.862 237 Q CB 0.086 28.836 28.738 0.019 0.000 0.905 237 Q HN 0.566 nan 8.270 nan 0.000 0.429 238 M N 0.411 120.020 119.600 0.015 0.000 2.493 238 M HA 0.227 4.707 4.480 -0.000 0.000 0.244 238 M C -0.223 176.085 176.300 0.014 0.000 1.182 238 M CA -0.017 55.291 55.300 0.013 0.000 0.981 238 M CB 0.247 32.856 32.600 0.014 0.000 1.551 238 M HN 0.115 nan 8.290 nan 0.000 0.476 239 I N 1.925 122.503 120.570 0.014 0.000 2.598 239 I HA -0.105 4.065 4.170 -0.000 0.000 0.284 239 I C 1.471 177.591 176.117 0.005 0.000 1.140 239 I CA 0.140 61.447 61.300 0.013 0.000 1.420 239 I CB 0.819 38.825 38.000 0.011 0.000 1.387 239 I HN 0.293 nan 8.210 nan 0.000 0.553 240 Q N 3.454 123.256 119.800 0.003 0.000 2.297 240 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 240 Q C -0.287 175.706 176.000 -0.012 0.000 0.931 240 Q CA 0.791 56.591 55.803 -0.003 0.000 0.885 240 Q CB 0.350 29.086 28.738 -0.003 0.000 0.991 240 Q HN 0.643 nan 8.270 nan 0.000 0.498 241 D N -0.196 120.193 120.400 -0.019 0.000 2.891 241 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 241 D C -1.824 174.439 176.300 -0.061 0.000 1.321 241 D CA -0.291 53.688 54.000 -0.036 0.000 0.929 241 D CB 1.291 42.066 40.800 -0.041 0.000 1.551 241 D HN -0.172 nan 8.370 nan 0.000 0.574 242 L N 4.610 125.797 121.223 -0.060 0.000 2.337 242 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 242 L C -0.956 175.863 176.870 -0.086 0.000 1.018 242 L CA -0.368 54.421 54.840 -0.086 0.000 0.876 242 L CB 0.671 42.734 42.059 0.008 0.000 1.236 242 L HN 0.597 nan 8.230 nan 0.000 0.436 243 R N 3.799 124.187 120.500 -0.187 0.000 2.778 243 R HA 0.729 5.069 4.340 -0.000 0.000 0.277 243 R C -1.799 174.465 176.300 -0.060 0.000 0.977 243 R CA -0.750 55.288 56.100 -0.104 0.000 0.950 243 R CB 1.990 32.234 30.300 -0.094 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.888 124.134 121.223 0.039 0.000 2.406 244 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 244 L C -1.181 175.710 176.870 0.035 0.000 0.980 244 L CA -0.241 54.664 54.840 0.108 0.000 0.831 244 L CB 1.796 43.941 42.059 0.143 0.000 1.253 244 L HN 0.571 nan 8.230 nan 0.000 0.406 245 K N 5.980 126.394 120.400 0.023 0.000 2.334 245 K HA 0.530 4.850 4.320 -0.000 0.000 0.265 245 K C -1.094 175.480 176.600 -0.042 0.000 1.039 245 K CA -0.467 55.814 56.287 -0.010 0.000 0.920 245 K CB 1.175 33.669 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.311 122.849 120.570 -0.053 0.000 2.321 246 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 246 I C -0.308 175.765 176.117 -0.074 0.000 0.998 246 I CA -0.472 60.771 61.300 -0.096 0.000 1.227 246 I CB 1.202 39.150 38.000 -0.088 0.000 1.368 246 I HN 0.337 nan 8.210 nan 0.000 0.466 247 D N 4.657 125.002 120.400 -0.092 0.000 2.443 247 D HA 0.299 4.939 4.640 -0.000 0.000 0.221 247 D C -0.219 176.052 176.300 -0.048 0.000 1.097 247 D CA 0.189 54.155 54.000 -0.056 0.000 0.865 247 D CB 1.232 42.005 40.800 -0.046 0.000 1.034 247 D HN 0.360 nan 8.370 nan 0.000 0.511 248 S N 0.273 115.956 115.700 -0.029 0.000 2.722 248 S HA 0.558 5.028 4.470 -0.000 0.000 0.292 248 S C 1.073 175.671 174.600 -0.003 0.000 1.135 248 S CA -0.495 57.696 58.200 -0.014 0.000 1.003 248 S CB 0.991 64.186 63.200 -0.007 0.000 1.067 248 S HN 0.474 nan 8.310 nan 0.000 0.546 249 T N -0.389 114.168 114.554 0.005 0.000 3.043 249 T HA 0.460 4.810 4.350 -0.000 0.000 0.272 249 T C 0.193 174.900 174.700 0.011 0.000 0.990 249 T CA -0.168 61.937 62.100 0.008 0.000 0.897 249 T CB -0.127 68.748 68.868 0.011 0.000 1.111 249 T HN 0.433 nan 8.240 nan 0.000 0.529 250 M N 1.329 120.936 119.600 0.013 0.000 2.644 250 M HA 0.432 4.912 4.480 -0.000 0.000 0.304 250 M C -1.460 174.850 176.300 0.017 0.000 1.215 250 M CA -0.697 54.612 55.300 0.016 0.000 0.871 250 M CB 2.648 35.260 32.600 0.020 0.000 1.740 250 M HN -0.080 nan 8.290 nan 0.000 0.464 251 D N 3.185 123.596 120.400 0.018 0.000 2.485 251 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 251 D C -1.066 175.250 176.300 0.027 0.000 1.112 251 D CA 0.201 54.213 54.000 0.020 0.000 0.911 251 D CB 0.676 41.486 40.800 0.018 0.000 1.019 251 D HN 0.605 nan 8.370 nan 0.000 0.516 252 E N 1.634 121.854 120.200 0.033 0.000 2.456 252 E HA 0.274 4.624 4.350 -0.000 0.000 0.276 252 E C -1.095 175.540 176.600 0.058 0.000 0.981 252 E CA -0.930 55.496 56.400 0.043 0.000 0.814 252 E CB 1.681 31.408 29.700 0.044 0.000 1.382 252 E HN 0.124 nan 8.360 nan 0.000 0.459 253 Q N 1.004 120.851 119.800 0.078 0.000 2.303 253 Q HA 0.556 4.896 4.340 -0.000 0.000 0.257 253 Q C -1.349 174.733 176.000 0.136 0.000 0.941 253 Q CA -0.532 55.340 55.803 0.114 0.000 0.931 253 Q CB 1.367 30.186 28.738 0.135 0.000 1.215 253 Q HN 0.580 nan 8.270 nan 0.000 0.437 254 A N 3.940 126.831 122.820 0.118 0.000 2.303 254 A HA 0.336 4.656 4.320 -0.000 0.000 0.317 254 A C -0.756 176.849 177.584 0.035 0.000 1.149 254 A CA -0.592 51.492 52.037 0.079 0.000 0.822 254 A CB 1.085 20.113 19.000 0.047 0.000 1.131 254 A HN 0.872 nan 8.150 nan 0.000 0.493 255 E N 2.429 122.584 120.200 -0.075 0.000 2.055 255 E HA 0.360 4.710 4.350 -0.000 0.000 0.274 255 E C -1.000 175.473 176.600 -0.211 0.000 0.949 255 E CA -0.549 55.611 56.400 -0.398 0.000 0.775 255 E CB 0.409 29.835 29.700 -0.457 0.000 1.097 255 E HN 0.485 nan 8.360 nan 0.000 0.404 256 I N 6.193 126.676 120.570 -0.145 0.000 2.312 256 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 256 I C 0.060 176.230 176.117 0.087 0.000 1.031 256 I CA -0.669 60.646 61.300 0.025 0.000 1.293 256 I CB 0.459 38.514 38.000 0.093 0.000 1.403 256 I HN 0.512 nan 8.210 nan 0.000 0.484 257 I N 7.764 128.384 120.570 0.083 0.000 2.315 257 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 257 I C 0.137 176.350 176.117 0.160 0.000 1.006 257 I CA -0.649 60.714 61.300 0.106 0.000 1.265 257 I CB 1.420 39.469 38.000 0.082 0.000 1.387 257 I HN 0.078 nan 8.210 nan 0.000 0.475 258 V N 6.540 126.564 119.914 0.183 0.000 2.378 258 V HA 0.288 4.408 4.120 -0.000 0.000 0.288 258 V C 0.253 176.336 176.094 -0.019 0.000 1.016 258 V CA -0.795 61.523 62.300 0.030 0.000 0.840 258 V CB 1.590 33.416 31.823 0.005 0.000 0.994 258 V HN 0.622 nan 8.190 nan 0.000 0.431 259 E N 4.531 124.698 120.200 -0.055 0.000 1.963 259 E HA 0.315 4.665 4.350 -0.000 0.000 0.274 259 E C -1.125 175.472 176.600 -0.006 0.000 1.061 259 E CA -0.207 56.218 56.400 0.041 0.000 0.847 259 E CB 0.612 30.372 29.700 0.100 0.000 1.083 259 E HN 0.600 nan 8.360 nan 0.000 0.402 260 Y N 1.819 122.224 120.300 0.175 0.000 2.295 260 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 260 Y C 0.640 176.630 175.900 0.149 0.000 1.311 260 Y CA -0.207 57.986 58.100 0.154 0.000 1.430 260 Y CB 0.897 39.455 38.460 0.164 0.000 1.339 260 Y HN 0.284 nan 8.280 nan 0.000 0.552 261 M N 0.387 120.155 119.600 0.280 0.000 2.413 261 M HA 0.624 5.104 4.480 -0.000 0.000 0.287 261 M C -0.572 175.418 176.300 -0.516 0.000 1.186 261 M CA -0.525 54.734 55.300 -0.069 0.000 0.927 261 M CB 2.974 35.659 32.600 0.142 0.000 1.715 261 M HN 0.799 nan 8.290 nan 0.000 0.478 262 G N 0.579 108.587 108.800 -1.318 0.000 2.325 262 G HA2 0.404 4.364 3.960 -0.000 0.000 0.297 262 G HA3 0.404 4.364 3.960 -0.000 0.000 0.297 262 G C -1.931 172.369 174.900 -0.999 0.000 1.448 262 G CA -0.873 43.302 45.100 -1.541 0.000 0.838 262 G HN 0.525 nan 8.290 nan 0.000 0.579 263 V N 0.985 120.602 119.914 -0.494 0.000 2.446 263 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 263 V C 0.438 176.513 176.094 -0.032 0.000 1.030 263 V CA -0.024 62.236 62.300 -0.066 0.000 1.033 263 V CB 0.571 32.441 31.823 0.079 0.000 0.993 263 V HN 0.668 nan 8.190 nan 0.000 0.477 264 W N 5.431 126.694 121.300 -0.063 0.000 2.295 264 W HA 0.274 4.934 4.660 -0.000 0.000 0.335 264 W C 0.679 177.221 176.519 0.037 0.000 1.351 264 W CA 0.763 58.118 57.345 0.017 0.000 1.273 264 W CB 0.635 30.110 29.460 0.025 0.000 1.214 264 W HN 0.599 nan 8.180 nan 0.000 0.563 265 S N 5.154 120.393 115.700 -0.768 0.000 2.536 265 S HA 0.312 4.782 4.470 -0.000 0.000 0.287 265 S C 0.823 174.671 174.600 -1.254 0.000 1.101 265 S CA -0.846 56.924 58.200 -0.717 0.000 0.950 265 S CB 1.432 64.452 63.200 -0.300 0.000 1.056 265 S HN 0.722 nan 8.310 nan 0.000 0.481 266 R N 2.280 122.234 120.500 -0.911 0.000 2.159 266 R HA 0.007 4.347 4.340 -0.000 0.000 0.237 266 R C -0.309 175.769 176.300 -0.370 0.000 1.131 266 R CA 1.591 57.312 56.100 -0.631 0.000 0.982 266 R CB -0.091 30.093 30.300 -0.193 0.000 0.868 266 R HN 0.600 nan 8.270 nan 0.000 0.453 267 N N -0.582 117.937 118.700 -0.302 0.000 2.660 267 N HA 0.239 4.979 4.740 -0.000 0.000 0.316 267 N C -0.638 174.780 175.510 -0.154 0.000 1.774 267 N CA -0.098 52.848 53.050 -0.174 0.000 0.946 267 N CB 1.773 40.198 38.487 -0.103 0.000 1.322 267 N HN 0.180 nan 8.380 nan 0.000 0.492 268 G N -0.829 107.846 108.800 -0.208 0.000 3.251 268 G HA2 0.473 4.433 3.960 -0.000 0.000 0.248 268 G HA3 0.473 4.433 3.960 -0.000 0.000 0.248 268 G C -0.595 174.263 174.900 -0.070 0.000 1.320 268 G CA -0.636 44.411 45.100 -0.088 0.000 0.982 268 G HN 0.106 nan 8.290 nan 0.000 0.575 269 F N 0.000 119.795 119.950 -0.259 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.771 58.000 -0.381 0.000 1.383 269 F CB 0.000 38.489 39.000 -0.851 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574