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 2w0c_1_I 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 -0.026 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 0.741 121.221 120.500 -0.032 0.000 2.549 2 R HA 0.756 5.096 4.340 -0.000 0.000 0.267 2 R C -0.534 175.747 176.300 -0.031 0.000 1.045 2 R CA -0.515 55.599 56.100 0.022 0.000 1.115 2 R CB 1.525 31.915 30.300 0.148 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.977 116.730 115.700 0.089 0.000 2.519 3 S HA 0.527 4.997 4.470 -0.000 0.000 0.309 3 S C -0.999 173.834 174.600 0.389 0.000 1.100 3 S CA -0.889 57.369 58.200 0.096 0.000 1.059 3 S CB 0.941 64.166 63.200 0.041 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.616 122.566 119.950 0.000 0.000 2.361 4 F HA 0.618 5.145 4.527 0.000 0.000 0.364 4 F C -0.438 175.370 175.800 0.014 0.000 1.120 4 F CA -1.762 56.246 58.000 0.012 0.000 1.102 4 F CB 0.904 39.912 39.000 0.014 0.000 1.183 4 F HN 0.390 nan 8.300 nan 0.000 0.476 5 L N 3.698 125.031 121.223 0.183 0.000 2.346 5 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 5 L C 0.052 176.973 176.870 0.086 0.000 1.007 5 L CA -0.639 54.270 54.840 0.114 0.000 0.818 5 L CB 1.521 43.634 42.059 0.090 0.000 1.284 5 L HN 0.329 nan 8.230 nan 0.000 0.424 6 N N 2.778 121.520 118.700 0.069 0.000 2.482 6 N HA 0.176 4.916 4.740 -0.000 0.000 0.242 6 N C -0.416 175.124 175.510 0.050 0.000 1.100 6 N CA -0.538 52.543 53.050 0.051 0.000 0.946 6 N CB 0.588 39.101 38.487 0.043 0.000 1.227 6 N HN 0.326 nan 8.380 nan 0.000 0.508 7 L N 2.320 123.574 121.223 0.052 0.000 2.516 7 L HA -0.067 4.273 4.340 -0.000 0.000 0.288 7 L C 1.082 177.975 176.870 0.037 0.000 1.246 7 L CA 0.482 55.353 54.840 0.051 0.000 0.844 7 L CB -0.031 42.053 42.059 0.043 0.000 1.106 7 L HN 0.389 nan 8.230 nan 0.000 0.509 8 N N 0.417 119.137 118.700 0.034 0.000 2.374 8 N HA -0.063 4.677 4.740 -0.000 0.000 0.241 8 N C 0.051 175.576 175.510 0.025 0.000 1.262 8 N CA 0.049 53.114 53.050 0.026 0.000 0.880 8 N CB 0.255 38.754 38.487 0.020 0.000 1.105 8 N HN 0.637 nan 8.380 nan 0.000 0.438 9 S N 1.107 116.820 115.700 0.023 0.000 2.552 9 S HA 0.065 4.535 4.470 -0.000 0.000 0.289 9 S C 0.379 174.996 174.600 0.028 0.000 1.304 9 S CA -0.557 57.659 58.200 0.026 0.000 1.063 9 S CB -0.153 63.060 63.200 0.022 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.333 126.929 120.570 0.044 0.000 2.452 10 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 10 I C -1.908 174.229 176.117 0.033 0.000 1.079 10 I CA -1.948 59.384 61.300 0.053 0.000 1.387 10 I CB 0.498 38.566 38.000 0.113 0.000 1.404 10 I HN 0.519 nan 8.210 nan 0.000 0.522 11 P HA 0.082 nan 4.420 nan 0.000 0.271 11 P C -0.669 176.622 177.300 -0.015 0.000 1.216 11 P CA -0.121 62.975 63.100 -0.007 0.000 0.771 11 P CB 0.305 31.992 31.700 -0.021 0.000 0.864 12 N N 0.041 118.736 118.700 -0.007 0.000 2.671 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.261 12 N C -0.831 174.679 175.510 -0.001 0.000 1.053 12 N CA 0.457 53.501 53.050 -0.010 0.000 0.732 12 N CB -1.757 36.714 38.487 -0.026 0.000 0.887 12 N HN 0.145 nan 8.380 nan 0.000 0.546 13 V N 0.308 120.238 119.914 0.027 0.000 2.338 13 V HA 0.620 4.740 4.120 -0.000 0.000 0.255 13 V C 0.790 176.913 176.094 0.048 0.000 1.082 13 V CA 0.026 62.360 62.300 0.058 0.000 0.951 13 V CB 0.689 32.566 31.823 0.090 0.000 1.102 13 V HN 0.607 nan 8.190 nan 0.000 0.489 14 A N 4.353 127.197 122.820 0.041 0.000 2.606 14 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 14 A C -0.125 177.480 177.584 0.035 0.000 1.082 14 A CA -0.299 51.758 52.037 0.034 0.000 0.685 14 A CB 1.315 20.326 19.000 0.018 0.000 1.284 14 A HN 1.192 nan 8.150 nan 0.000 0.408 15 A N -0.129 122.710 122.820 0.032 0.000 2.546 15 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 15 A C 1.622 179.218 177.584 0.020 0.000 1.063 15 A CA 1.187 53.242 52.037 0.030 0.000 0.757 15 A CB -0.773 18.241 19.000 0.024 0.000 0.991 15 A HN 2.853 nan 8.150 nan 0.000 0.503 16 G N 1.984 110.797 108.800 0.021 0.000 2.184 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 16 G C 0.216 175.116 174.900 0.000 0.000 0.975 16 G CA 0.485 45.592 45.100 0.011 0.000 0.642 16 G HN 0.880 nan 8.290 nan 0.000 0.536 17 N N 0.148 118.848 118.700 -0.001 0.000 2.493 17 N HA 0.616 5.356 4.740 -0.000 0.000 0.275 17 N C -0.336 175.138 175.510 -0.060 0.000 1.186 17 N CA -0.042 52.992 53.050 -0.027 0.000 0.978 17 N CB 1.337 39.809 38.487 -0.025 0.000 1.184 17 N HN 0.049 nan 8.380 nan 0.000 0.487 18 S N 0.694 116.334 115.700 -0.100 0.000 2.532 18 S HA 0.432 4.902 4.470 -0.000 0.000 0.318 18 S C -0.462 173.976 174.600 -0.269 0.000 1.083 18 S CA -0.639 57.461 58.200 -0.168 0.000 1.131 18 S CB -0.172 62.959 63.200 -0.115 0.000 0.973 18 S HN 0.478 nan 8.310 nan 0.000 0.468 19 C N 1.878 120.868 119.300 -0.517 0.000 2.354 19 C HA 0.937 5.397 4.460 -0.000 0.000 0.381 19 C C 0.695 175.224 174.990 -0.768 0.000 1.240 19 C CA -0.748 57.907 59.018 -0.603 0.000 2.089 19 C CB 1.379 28.782 27.740 -0.563 0.000 2.234 19 C HN 0.689 nan 8.230 nan 0.000 0.544 20 S N -0.505 114.930 115.700 -0.441 0.000 2.533 20 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 20 S C -1.512 173.055 174.600 -0.056 0.000 1.143 20 S CA -0.484 57.573 58.200 -0.239 0.000 0.891 20 S CB 0.675 63.780 63.200 -0.158 0.000 1.105 20 S HN 0.579 nan 8.310 nan 0.000 0.468 21 I N 4.283 124.869 120.570 0.027 0.000 2.361 21 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 21 I C -0.081 175.994 176.117 -0.070 0.000 1.075 21 I CA -0.466 60.838 61.300 0.007 0.000 1.205 21 I CB 0.817 38.824 38.000 0.012 0.000 1.406 21 I HN 0.445 nan 8.210 nan 0.000 0.481 22 K N 7.251 127.614 120.400 -0.062 0.000 2.349 22 K HA 0.394 4.714 4.320 -0.000 0.000 0.289 22 K C -0.640 175.907 176.600 -0.089 0.000 1.064 22 K CA -0.270 55.971 56.287 -0.076 0.000 0.947 22 K CB 0.838 33.308 32.500 -0.050 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.503 126.638 121.223 -0.147 0.000 2.292 23 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 23 L C -2.124 174.733 176.870 -0.021 0.000 1.065 23 L CA -2.412 52.326 54.840 -0.169 0.000 0.806 23 L CB 0.666 42.408 42.059 -0.528 0.000 1.175 23 L HN 0.282 nan 8.230 nan 0.000 0.431 24 P HA 0.159 nan 4.420 nan 0.000 0.271 24 P C -0.498 176.878 177.300 0.127 0.000 1.220 24 P CA -0.143 63.013 63.100 0.092 0.000 0.768 24 P CB 0.592 32.350 31.700 0.097 0.000 0.848 25 I N 2.132 122.736 120.570 0.057 0.000 2.581 25 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 25 I C 1.606 177.733 176.117 0.017 0.000 1.047 25 I CA 1.233 62.557 61.300 0.040 0.000 1.374 25 I CB 0.287 38.291 38.000 0.007 0.000 1.423 25 I HN 0.707 nan 8.210 nan 0.000 0.549 26 G N 3.642 112.439 108.800 -0.004 0.000 3.709 26 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.196 26 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.196 26 G C 0.227 175.091 174.900 -0.060 0.000 1.177 26 G CA -0.511 44.573 45.100 -0.027 0.000 0.906 26 G HN 0.458 nan 8.290 nan 0.000 0.416 27 Q N 0.232 119.962 119.800 -0.116 0.000 2.823 27 Q HA 0.664 5.004 4.340 -0.000 0.000 0.230 27 Q C -0.906 174.955 176.000 -0.231 0.000 1.026 27 Q CA -0.305 55.388 55.803 -0.183 0.000 0.940 27 Q CB 0.791 29.380 28.738 -0.249 0.000 1.382 27 Q HN 0.158 nan 8.270 nan 0.000 0.502 28 T N 1.059 115.461 114.554 -0.253 0.000 2.797 28 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 28 T C -1.139 173.392 174.700 -0.281 0.000 0.991 28 T CA -0.337 61.652 62.100 -0.185 0.000 0.979 28 T CB 0.120 68.946 68.868 -0.070 0.000 0.943 28 T HN 0.212 nan 8.240 nan 0.000 0.444 29 Y N 2.282 122.524 120.300 -0.097 0.000 2.434 29 Y HA 0.266 4.816 4.550 -0.000 0.000 0.341 29 Y C 1.577 177.508 175.900 0.051 0.000 0.965 29 Y CA -0.597 57.466 58.100 -0.063 0.000 1.205 29 Y CB 0.767 39.117 38.460 -0.183 0.000 1.121 29 Y HN 0.738 nan 8.280 nan 0.000 0.507 30 E N 1.714 122.054 120.200 0.234 0.000 2.086 30 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 30 E C -0.370 176.439 176.600 0.348 0.000 0.975 30 E CA 0.759 57.321 56.400 0.270 0.000 0.813 30 E CB 0.461 30.264 29.700 0.171 0.000 0.768 30 E HN 0.251 nan 8.360 nan 0.000 0.457 31 V N 1.194 121.259 119.914 0.252 0.000 2.932 31 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 31 V C -0.919 175.247 176.094 0.120 0.000 1.147 31 V CA -0.685 61.675 62.300 0.101 0.000 0.951 31 V CB 2.426 34.174 31.823 -0.125 0.000 1.031 31 V HN 0.062 nan 8.190 nan 0.000 0.426 32 I N 2.897 123.520 120.570 0.089 0.000 2.439 32 I HA 0.385 4.555 4.170 -0.000 0.000 0.283 32 I C -1.063 175.091 176.117 0.062 0.000 1.023 32 I CA -0.375 60.982 61.300 0.096 0.000 1.100 32 I CB 1.741 39.800 38.000 0.100 0.000 1.238 32 I HN 0.576 nan 8.210 nan 0.000 0.445 33 D N 7.370 127.767 120.400 -0.005 0.000 2.347 33 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 33 D C -0.458 175.857 176.300 0.025 0.000 1.149 33 D CA -0.284 53.704 54.000 -0.020 0.000 0.850 33 D CB 2.230 42.987 40.800 -0.072 0.000 1.061 33 D HN 0.167 nan 8.370 nan 0.000 0.487 34 L N 2.959 124.222 121.223 0.067 0.000 2.262 34 L HA 0.283 4.623 4.340 -0.000 0.000 0.288 34 L C 0.003 176.916 176.870 0.072 0.000 1.035 34 L CA -0.479 54.408 54.840 0.079 0.000 0.820 34 L CB 0.754 42.895 42.059 0.136 0.000 1.204 34 L HN 0.200 nan 8.230 nan 0.000 0.424 35 R N 4.487 125.003 120.500 0.027 0.000 2.297 35 R HA 0.475 4.815 4.340 -0.000 0.000 0.308 35 R C -1.544 174.769 176.300 0.022 0.000 1.029 35 R CA -0.415 55.660 56.100 -0.041 0.000 0.929 35 R CB 0.694 30.956 30.300 -0.063 0.000 1.046 35 R HN 0.722 nan 8.270 nan 0.000 0.461 36 Y N 0.343 120.614 120.300 -0.048 0.000 2.545 36 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 36 Y C -1.160 174.721 175.900 -0.031 0.000 1.002 36 Y CA -1.016 57.057 58.100 -0.046 0.000 1.039 36 Y CB 1.933 40.350 38.460 -0.073 0.000 1.271 36 Y HN 0.623 nan 8.280 nan 0.000 0.467 37 S N 0.368 116.150 115.700 0.137 0.000 2.552 37 S HA 0.583 5.053 4.470 -0.000 0.000 0.272 37 S C 0.142 174.799 174.600 0.094 0.000 1.150 37 S CA -0.427 57.816 58.200 0.072 0.000 0.849 37 S CB 0.974 64.166 63.200 -0.013 0.000 1.113 37 S HN 2.416 nan 8.310 nan 0.000 0.458 38 G N -0.302 108.544 108.800 0.077 0.000 2.148 38 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.254 38 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.254 38 G C 0.069 175.009 174.900 0.067 0.000 0.981 38 G CA 0.393 45.528 45.100 0.059 0.000 0.670 38 G HN 1.912 nan 8.290 nan 0.000 0.528 39 V N -0.205 119.766 119.914 0.095 0.000 3.098 39 V HA 0.785 4.905 4.120 -0.000 0.000 0.294 39 V C 0.208 176.329 176.094 0.044 0.000 1.351 39 V CA 0.560 62.895 62.300 0.059 0.000 0.999 39 V CB 2.189 34.038 31.823 0.043 0.000 1.104 39 V HN 1.280 nan 8.190 nan 0.000 0.438 40 T N 3.082 117.620 114.554 -0.027 0.000 2.918 40 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 40 T C -2.065 172.489 174.700 -0.243 0.000 1.001 40 T CA -1.545 60.502 62.100 -0.088 0.000 1.041 40 T CB 1.663 70.506 68.868 -0.043 0.000 1.028 40 T HN 0.499 nan 8.240 nan 0.000 0.511 41 P HA -0.044 nan 4.420 nan 0.000 0.218 41 P C 1.463 178.623 177.300 -0.233 0.000 1.148 41 P CA 0.897 63.734 63.100 -0.437 0.000 0.822 41 P CB -0.072 31.395 31.700 -0.390 0.000 0.784 42 S N -0.958 114.655 115.700 -0.145 0.000 2.481 42 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 42 S C 1.698 176.265 174.600 -0.055 0.000 0.996 42 S CA 0.726 58.879 58.200 -0.078 0.000 0.942 42 S CB -0.615 62.556 63.200 -0.048 0.000 0.768 42 S HN 0.319 nan 8.310 nan 0.000 0.520 43 Q N 0.153 119.912 119.800 -0.069 0.000 2.403 43 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 43 Q C -0.361 175.629 176.000 -0.017 0.000 0.932 43 Q CA 0.295 56.079 55.803 -0.032 0.000 0.945 43 Q CB 0.293 29.017 28.738 -0.023 0.000 1.045 43 Q HN 0.381 nan 8.270 nan 0.000 0.511 44 I N 2.556 123.091 120.570 -0.058 0.000 2.316 44 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 44 I C -0.278 175.851 176.117 0.021 0.000 1.107 44 I CA 0.020 61.305 61.300 -0.025 0.000 1.219 44 I CB 0.341 38.227 38.000 -0.189 0.000 1.455 44 I HN -0.001 nan 8.210 nan 0.000 0.498 45 K N 4.805 125.254 120.400 0.081 0.000 2.109 45 K HA 0.359 4.679 4.320 -0.000 0.000 0.243 45 K C 0.319 176.997 176.600 0.131 0.000 1.006 45 K CA -0.804 55.534 56.287 0.086 0.000 0.917 45 K CB 0.628 33.165 32.500 0.063 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.244 118.527 118.700 0.117 0.000 2.669 46 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 46 N C -1.021 174.595 175.510 0.177 0.000 1.024 46 N CA 0.413 53.539 53.050 0.126 0.000 0.766 46 N CB -1.480 37.058 38.487 0.085 0.000 0.898 46 N HN 0.243 nan 8.380 nan 0.000 0.548 47 V N 1.211 121.257 119.914 0.221 0.000 2.455 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.273 47 V C 1.045 177.314 176.094 0.292 0.000 1.045 47 V CA -0.020 62.452 62.300 0.286 0.000 0.976 47 V CB 0.754 32.735 31.823 0.263 0.000 0.993 47 V HN 0.223 nan 8.190 nan 0.000 0.475 48 R N 3.402 124.042 120.500 0.234 0.000 2.561 48 R HA 0.651 4.991 4.340 -0.000 0.000 0.297 48 R C -1.423 174.969 176.300 0.154 0.000 0.969 48 R CA -0.758 55.446 56.100 0.174 0.000 0.879 48 R CB 2.456 32.813 30.300 0.096 0.000 1.178 48 R HN 0.491 nan 8.270 nan 0.000 0.445 49 V N 3.406 123.418 119.914 0.163 0.000 2.333 49 V HA 0.216 4.336 4.120 -0.000 0.000 0.274 49 V C -0.154 175.973 176.094 0.056 0.000 1.028 49 V CA -0.395 61.972 62.300 0.112 0.000 0.851 49 V CB 1.117 33.064 31.823 0.207 0.000 1.000 49 V HN 0.727 nan 8.190 nan 0.000 0.456 50 E N 5.628 125.831 120.200 0.004 0.000 2.187 50 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 50 E C -1.217 175.348 176.600 -0.058 0.000 0.896 50 E CA -0.689 55.712 56.400 0.000 0.000 0.766 50 E CB 2.538 32.243 29.700 0.008 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.217 124.415 121.223 -0.042 0.000 2.316 51 L HA 0.284 4.624 4.340 -0.000 0.000 0.280 51 L C -0.568 176.343 176.870 0.068 0.000 1.006 51 L CA -0.545 54.191 54.840 -0.173 0.000 0.836 51 L CB 0.876 42.535 42.059 -0.667 0.000 1.221 51 L HN 0.604 nan 8.230 nan 0.000 0.418 52 D N 3.102 123.521 120.400 0.031 0.000 2.907 52 D HA -0.174 4.466 4.640 -0.000 0.000 0.226 52 D C 1.180 177.543 176.300 0.104 0.000 1.141 52 D CA 1.613 55.679 54.000 0.109 0.000 0.779 52 D CB -0.777 40.173 40.800 0.250 0.000 1.095 52 D HN 1.077 nan 8.370 nan 0.000 0.430 53 G N -0.864 107.973 108.800 0.062 0.000 2.225 53 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 53 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 53 G C 0.351 175.285 174.900 0.058 0.000 0.988 53 G CA 0.425 45.552 45.100 0.045 0.000 0.625 53 G HN 0.552 nan 8.290 nan 0.000 0.527 54 R N -0.062 120.506 120.500 0.114 0.000 2.404 54 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 54 R C 0.156 176.521 176.300 0.109 0.000 1.025 54 R CA -0.834 55.332 56.100 0.111 0.000 0.991 54 R CB 1.527 31.925 30.300 0.163 0.000 1.053 54 R HN 0.264 nan 8.270 nan 0.000 0.479 55 L N 3.195 124.441 121.223 0.038 0.000 2.410 55 L HA 0.046 4.386 4.340 -0.000 0.000 0.273 55 L C 0.238 177.135 176.870 0.045 0.000 1.152 55 L CA 0.292 55.143 54.840 0.019 0.000 0.855 55 L CB 0.716 42.748 42.059 -0.044 0.000 1.129 55 L HN 0.746 nan 8.230 nan 0.000 0.463 56 L N 3.243 124.517 121.223 0.084 0.000 2.488 56 L HA 0.452 4.792 4.340 -0.000 0.000 0.186 56 L C 0.498 177.427 176.870 0.098 0.000 1.124 56 L CA 0.746 55.665 54.840 0.132 0.000 0.838 56 L CB 0.263 42.404 42.059 0.138 0.000 1.107 56 L HN 0.674 nan 8.230 nan 0.000 0.494 57 S N -1.296 114.472 115.700 0.112 0.000 2.568 57 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 57 S C -0.793 173.828 174.600 0.035 0.000 1.089 57 S CA -0.433 57.809 58.200 0.071 0.000 0.945 57 S CB 1.871 65.171 63.200 0.166 0.000 1.077 57 S HN 0.328 nan 8.310 nan 0.000 0.485 58 T N 1.753 116.228 114.554 -0.131 0.000 2.912 58 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 58 T C -2.141 172.394 174.700 -0.275 0.000 1.052 58 T CA -0.361 61.691 62.100 -0.080 0.000 0.996 58 T CB 0.559 69.390 68.868 -0.062 0.000 1.070 58 T HN 0.466 nan 8.240 nan 0.000 0.465 59 Y N 3.109 123.436 120.300 0.045 0.000 2.346 59 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 59 Y C 1.322 177.241 175.900 0.032 0.000 0.985 59 Y CA -0.998 57.114 58.100 0.019 0.000 1.112 59 Y CB 2.201 40.660 38.460 -0.001 0.000 1.170 59 Y HN 0.660 nan 8.280 nan 0.000 0.447 60 K N 0.836 121.328 120.400 0.153 0.000 2.074 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 60 K C 0.538 177.208 176.600 0.117 0.000 1.048 60 K CA 1.832 58.202 56.287 0.139 0.000 0.926 60 K CB 0.150 32.742 32.500 0.153 0.000 0.713 60 K HN 0.801 nan 8.250 nan 0.000 0.444 61 T N -3.604 111.011 114.554 0.102 0.000 2.843 61 T HA 0.172 4.522 4.350 -0.000 0.000 0.302 61 T C 0.375 175.060 174.700 -0.025 0.000 1.232 61 T CA -0.929 61.191 62.100 0.034 0.000 1.009 61 T CB 1.094 69.963 68.868 0.003 0.000 1.254 61 T HN -0.042 nan 8.240 nan 0.000 0.504 62 L N 1.785 122.930 121.223 -0.129 0.000 2.353 62 L HA 0.159 4.499 4.340 -0.000 0.000 0.220 62 L C 2.133 178.843 176.870 -0.268 0.000 1.133 62 L CA 1.663 56.341 54.840 -0.270 0.000 0.798 62 L CB -1.080 40.767 42.059 -0.354 0.000 0.922 62 L HN 0.856 nan 8.230 nan 0.000 0.445 63 N N -0.578 118.018 118.700 -0.174 0.000 2.309 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 63 N C 1.493 176.940 175.510 -0.105 0.000 1.018 63 N CA 1.239 54.206 53.050 -0.139 0.000 0.876 63 N CB -0.083 38.349 38.487 -0.092 0.000 0.972 63 N HN 0.391 nan 8.380 nan 0.000 0.434 64 D N -0.435 119.934 120.400 -0.053 0.000 2.224 64 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 64 D C 1.649 177.956 176.300 0.011 0.000 0.965 64 D CA 0.431 54.448 54.000 0.028 0.000 0.852 64 D CB 0.167 41.066 40.800 0.166 0.000 0.947 64 D HN 0.278 nan 8.370 nan 0.000 0.494 65 L N 0.737 121.827 121.223 -0.222 0.000 2.179 65 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 65 L C 2.024 178.726 176.870 -0.280 0.000 1.096 65 L CA 0.978 55.546 54.840 -0.452 0.000 0.779 65 L CB -0.170 41.299 42.059 -0.984 0.000 0.922 65 L HN -0.089 nan 8.230 nan 0.000 0.443 66 I N -1.047 119.387 120.570 -0.226 0.000 2.315 66 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 66 I C 2.173 178.224 176.117 -0.110 0.000 1.117 66 I CA 1.152 62.362 61.300 -0.150 0.000 1.404 66 I CB -0.180 37.747 38.000 -0.121 0.000 1.071 66 I HN 0.240 nan 8.210 nan 0.000 0.419 67 L N 0.250 121.409 121.223 -0.106 0.000 2.156 67 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 67 L C 2.555 179.350 176.870 -0.125 0.000 1.095 67 L CA 1.132 55.909 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 0.312 nan 8.230 nan 0.000 0.439 68 E N 0.643 120.780 120.200 -0.105 0.000 2.077 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 1.809 178.390 176.600 -0.033 0.000 0.989 68 E CA 1.407 57.757 56.400 -0.082 0.000 0.800 68 E CB 0.133 29.844 29.700 0.019 0.000 0.746 68 E HN 0.445 nan 8.360 nan 0.000 0.452 69 N N -0.089 118.581 118.700 -0.049 0.000 2.216 69 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 69 N C 1.773 177.251 175.510 -0.054 0.000 1.017 69 N CA 1.629 54.652 53.050 -0.045 0.000 0.861 69 N CB -0.548 37.906 38.487 -0.056 0.000 0.986 69 N HN 0.170 nan 8.380 nan 0.000 0.428 70 T N 0.992 115.502 114.554 -0.074 0.000 2.788 70 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 70 T C 1.944 176.585 174.700 -0.098 0.000 1.044 70 T CA 0.805 62.859 62.100 -0.075 0.000 1.139 70 T CB 0.040 68.864 68.868 -0.074 0.000 0.867 70 T HN 0.241 nan 8.240 nan 0.000 0.454 71 R N 0.189 120.597 120.500 -0.154 0.000 2.105 71 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 71 R C 1.912 178.049 176.300 -0.272 0.000 1.135 71 R CA 1.298 57.255 56.100 -0.239 0.000 0.967 71 R CB -0.159 29.932 30.300 -0.348 0.000 0.861 71 R HN 0.510 nan 8.270 nan 0.000 0.442 72 H N 0.205 119.219 119.070 -0.094 0.000 2.539 72 H HA 0.113 4.669 4.556 -0.000 0.000 0.267 72 H C 0.202 175.473 175.328 -0.094 0.000 0.982 72 H CA 0.377 56.367 56.048 -0.096 0.000 1.146 72 H CB 0.440 30.124 29.762 -0.130 0.000 1.382 72 H HN 0.121 nan 8.280 nan 0.000 0.577 73 K N 0.935 121.330 120.400 -0.009 0.000 3.117 73 K HA -0.174 4.146 4.320 -0.000 0.000 0.269 73 K C -0.077 176.503 176.600 -0.033 0.000 1.098 73 K CA 0.325 56.597 56.287 -0.026 0.000 0.785 73 K CB -0.953 31.534 32.500 -0.021 0.000 1.242 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 R N 1.153 121.620 120.500 -0.054 0.000 2.560 74 R HA 0.168 4.508 4.340 -0.000 0.000 0.270 74 R C 0.413 176.683 176.300 -0.051 0.000 1.074 74 R CA -0.834 55.208 56.100 -0.098 0.000 1.140 74 R CB 0.426 30.584 30.300 -0.237 0.000 1.073 74 R HN -0.070 nan 8.270 nan 0.000 0.527 75 K N 2.367 122.752 120.400 -0.026 0.000 2.430 75 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 75 K C -0.682 175.921 176.600 0.005 0.000 1.063 75 K CA 0.549 56.834 56.287 -0.002 0.000 1.071 75 K CB 0.186 32.694 32.500 0.014 0.000 0.899 75 K HN 0.347 nan 8.250 nan 0.000 0.473 76 I N 4.244 124.809 120.570 -0.008 0.000 2.404 76 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 76 I C -0.268 175.842 176.117 -0.012 0.000 0.992 76 I CA -0.817 60.478 61.300 -0.009 0.000 1.149 76 I CB 1.360 39.350 38.000 -0.018 0.000 1.315 76 I HN 0.558 nan 8.210 nan 0.000 0.446 77 K N 4.503 124.894 120.400 -0.015 0.000 2.443 77 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 77 K C -0.737 175.837 176.600 -0.043 0.000 0.933 77 K CA -0.429 55.840 56.287 -0.030 0.000 0.792 77 K CB 2.013 34.489 32.500 -0.040 0.000 1.185 77 K HN 0.700 nan 8.250 nan 0.000 0.425 78 A N 2.311 125.102 122.820 -0.049 0.000 2.488 78 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 78 A C 1.131 178.594 177.584 -0.203 0.000 1.083 78 A CA 0.929 52.927 52.037 -0.065 0.000 0.768 78 A CB -0.664 18.312 19.000 -0.040 0.000 1.017 78 A HN 1.337 nan 8.150 nan 0.000 0.496 79 G N 0.658 109.186 108.800 -0.453 0.000 2.176 79 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.232 79 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.232 79 G C 0.017 174.361 174.900 -0.928 0.000 0.986 79 G CA 0.130 44.694 45.100 -0.894 0.000 0.643 79 G HN 1.793 nan 8.290 nan 0.000 0.522 80 V N -0.648 118.982 119.914 -0.473 0.000 2.932 80 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 80 V C -0.648 175.483 176.094 0.062 0.000 1.147 80 V CA -0.588 61.619 62.300 -0.155 0.000 0.951 80 V CB 2.095 33.847 31.823 -0.120 0.000 1.031 80 V HN 0.873 nan 8.190 nan 0.000 0.426 81 V N 2.788 122.754 119.914 0.088 0.000 2.623 81 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 81 V C -0.312 175.706 176.094 -0.126 0.000 1.054 81 V CA 0.124 62.406 62.300 -0.029 0.000 0.882 81 V CB 2.524 34.292 31.823 -0.091 0.000 1.002 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 S N 5.965 121.558 115.700 -0.180 0.000 2.565 82 S HA 0.673 5.143 4.470 -0.000 0.000 0.290 82 S C -0.818 173.541 174.600 -0.400 0.000 1.150 82 S CA -0.271 57.785 58.200 -0.240 0.000 1.058 82 S CB 1.397 64.388 63.200 -0.349 0.000 1.032 82 S HN 0.563 nan 8.310 nan 0.000 0.510 83 F N 2.543 122.248 119.950 -0.408 0.000 2.313 83 F HA 0.239 4.766 4.527 -0.000 0.000 0.369 83 F C 0.898 176.275 175.800 -0.705 0.000 1.109 83 F CA -0.492 57.177 58.000 -0.552 0.000 1.132 83 F CB 0.499 39.126 39.000 -0.621 0.000 1.291 83 F HN 0.542 nan 8.300 nan 0.000 0.496 84 H N 5.523 124.399 119.070 -0.323 0.000 3.008 84 H HA 0.074 4.630 4.556 -0.000 0.000 0.268 84 H C 0.450 175.657 175.328 -0.203 0.000 1.323 84 H CA 0.093 56.019 56.048 -0.203 0.000 1.401 84 H CB 0.394 30.075 29.762 -0.136 0.000 1.556 84 H HN 0.592 nan 8.280 nan 0.000 0.502 85 F N 1.202 121.269 119.950 0.195 0.000 2.187 85 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 85 F C 1.500 177.438 175.800 0.230 0.000 1.091 85 F CA 0.317 58.441 58.000 0.207 0.000 1.308 85 F CB 0.033 39.144 39.000 0.184 0.000 1.030 85 F HN 0.178 nan 8.300 nan 0.000 0.487 86 V N 2.455 122.593 119.914 0.374 0.000 2.508 86 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 86 V C 0.281 176.475 176.094 0.168 0.000 1.041 86 V CA -0.440 62.039 62.300 0.298 0.000 1.016 86 V CB 0.596 32.564 31.823 0.242 0.000 0.984 86 V HN 0.128 nan 8.190 nan 0.000 0.478 87 R N 6.565 127.110 120.500 0.074 0.000 2.235 87 R HA 0.241 4.581 4.340 -0.000 0.000 0.338 87 R C -1.878 174.369 176.300 -0.087 0.000 1.087 87 R CA -1.578 54.432 56.100 -0.151 0.000 0.948 87 R CB 0.826 30.834 30.300 -0.486 0.000 1.099 87 R HN 0.495 nan 8.270 nan 0.000 0.483 88 P HA -0.122 nan 4.420 nan 0.000 0.222 88 P C 0.131 177.389 177.300 -0.070 0.000 1.147 88 P CA 1.007 64.074 63.100 -0.056 0.000 0.790 88 P CB 0.398 32.052 31.700 -0.077 0.000 0.780 89 E N -1.776 118.342 120.200 -0.136 0.000 2.478 89 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 89 E C 0.579 177.147 176.600 -0.052 0.000 1.045 89 E CA 0.273 56.618 56.400 -0.093 0.000 0.868 89 E CB -0.577 29.047 29.700 -0.126 0.000 0.885 89 E HN 0.168 nan 8.360 nan 0.000 0.505 90 M N 1.468 121.038 119.600 -0.049 0.000 2.249 90 M HA 0.106 4.586 4.480 -0.000 0.000 0.340 90 M C 0.078 176.398 176.300 0.034 0.000 1.166 90 M CA 0.478 55.784 55.300 0.009 0.000 1.115 90 M CB 0.118 32.769 32.600 0.085 0.000 1.606 90 M HN -0.214 nan 8.290 nan 0.000 0.448 91 K N 1.445 121.869 120.400 0.041 0.000 2.378 91 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 91 K C -0.020 176.611 176.600 0.052 0.000 0.931 91 K CA -0.512 55.801 56.287 0.045 0.000 0.794 91 K CB 2.170 34.696 32.500 0.044 0.000 1.181 91 K HN 0.873 nan 8.250 nan 0.000 0.425 92 G N 0.382 109.213 108.800 0.052 0.000 2.444 92 G HA2 0.304 4.264 3.960 -0.000 0.000 0.268 92 G HA3 0.304 4.264 3.960 -0.000 0.000 0.268 92 G C 0.557 175.497 174.900 0.066 0.000 1.203 92 G CA -0.457 44.678 45.100 0.057 0.000 0.835 92 G HN 0.348 nan 8.290 nan 0.000 0.543 93 V N 1.142 121.110 119.914 0.089 0.000 2.908 93 V HA 0.215 4.335 4.120 -0.000 0.000 0.240 93 V C 1.349 177.468 176.094 0.042 0.000 1.117 93 V CA 1.095 63.442 62.300 0.078 0.000 1.133 93 V CB -0.004 31.891 31.823 0.121 0.000 0.857 93 V HN 0.621 nan 8.190 nan 0.000 0.478 94 N N -0.487 118.238 118.700 0.042 0.000 2.170 94 N HA 0.319 5.059 4.740 -0.000 0.000 0.222 94 N C -0.457 175.062 175.510 0.016 0.000 1.218 94 N CA 0.604 53.660 53.050 0.011 0.000 0.889 94 N CB 1.846 40.319 38.487 -0.022 0.000 1.083 94 N HN 0.555 nan 8.380 nan 0.000 0.520 95 V N -2.962 116.970 119.914 0.030 0.000 3.160 95 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 95 V C 0.359 176.469 176.094 0.027 0.000 1.181 95 V CA -0.999 61.314 62.300 0.022 0.000 1.047 95 V CB 1.036 32.869 31.823 0.017 0.000 1.068 95 V HN 0.086 nan 8.190 nan 0.000 0.441 96 T N -1.466 113.102 114.554 0.024 0.000 2.860 96 T HA 0.212 4.562 4.350 -0.000 0.000 0.299 96 T C 0.567 175.288 174.700 0.035 0.000 1.045 96 T CA 0.510 62.627 62.100 0.027 0.000 1.071 96 T CB 0.594 69.477 68.868 0.025 0.000 0.985 96 T HN 0.767 nan 8.240 nan 0.000 0.537 97 D N 0.474 120.896 120.400 0.037 0.000 2.123 97 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 97 D C 2.088 178.420 176.300 0.052 0.000 0.992 97 D CA 0.947 54.974 54.000 0.044 0.000 0.833 97 D CB -0.326 40.497 40.800 0.039 0.000 0.954 97 D HN 0.498 nan 8.370 nan 0.000 0.455 98 L N 0.244 121.496 121.223 0.048 0.000 2.042 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 98 L C 2.445 179.351 176.870 0.061 0.000 1.076 98 L CA 0.748 55.621 54.840 0.055 0.000 0.749 98 L CB -0.268 41.819 42.059 0.046 0.000 0.893 98 L HN -0.011 nan 8.230 nan 0.000 0.432 99 V N -0.846 119.095 119.914 0.046 0.000 2.358 99 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 99 V C 2.365 178.483 176.094 0.039 0.000 1.047 99 V CA 1.623 63.944 62.300 0.035 0.000 1.035 99 V CB -0.382 31.451 31.823 0.017 0.000 0.658 99 V HN 0.426 nan 8.190 nan 0.000 0.452 100 Q N -0.078 119.753 119.800 0.051 0.000 2.167 100 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 100 Q C 2.172 178.295 176.000 0.205 0.000 0.970 100 Q CA 1.672 57.518 55.803 0.072 0.000 0.855 100 Q CB -0.194 28.584 28.738 0.067 0.000 0.911 100 Q HN 0.743 nan 8.270 nan 0.000 0.438 101 Q N -0.930 118.978 119.800 0.181 0.000 2.089 101 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 101 Q C 1.985 178.155 176.000 0.282 0.000 0.963 101 Q CA 1.010 56.951 55.803 0.231 0.000 0.834 101 Q CB -0.022 28.792 28.738 0.126 0.000 0.906 101 Q HN 0.245 nan 8.270 nan 0.000 0.452 102 R N 0.234 120.844 120.500 0.184 0.000 2.237 102 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 102 R C 1.962 178.357 176.300 0.159 0.000 1.080 102 R CA 0.845 57.044 56.100 0.165 0.000 0.995 102 R CB -0.163 30.201 30.300 0.106 0.000 0.875 102 R HN 0.256 nan 8.270 nan 0.000 0.462 103 M N -0.368 119.300 119.600 0.114 0.000 2.446 103 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 103 M C 0.657 176.950 176.300 -0.012 0.000 1.066 103 M CA 1.478 56.768 55.300 -0.017 0.000 1.087 103 M CB 0.140 32.621 32.600 -0.199 0.000 1.406 103 M HN 0.079 nan 8.290 nan 0.000 0.459 104 F N -0.257 119.823 119.950 0.217 0.000 2.765 104 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 104 F C 1.435 177.382 175.800 0.245 0.000 1.111 104 F CA -0.546 57.620 58.000 0.277 0.000 1.359 104 F CB -0.433 38.727 39.000 0.266 0.000 1.097 104 F HN -0.078 nan 8.300 nan 0.000 0.577 105 A N 0.898 123.913 122.820 0.326 0.000 2.520 105 A HA 0.168 4.488 4.320 -0.000 0.000 0.235 105 A C -0.066 177.593 177.584 0.126 0.000 1.065 105 A CA -0.346 51.842 52.037 0.250 0.000 0.764 105 A CB 0.009 19.110 19.000 0.168 0.000 1.002 105 A HN 0.237 nan 8.150 nan 0.000 0.502 106 L N 3.343 124.552 121.223 -0.023 0.000 2.404 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 106 L C 0.855 177.651 176.870 -0.123 0.000 1.184 106 L CA 0.384 55.074 54.840 -0.250 0.000 1.013 106 L CB -0.392 41.144 42.059 -0.873 0.000 1.318 106 L HN 0.682 nan 8.230 nan 0.000 0.435 107 G N 1.995 110.749 108.800 -0.076 0.000 2.483 107 G HA2 0.362 4.322 3.960 -0.000 0.000 0.248 107 G HA3 0.362 4.322 3.960 -0.000 0.000 0.248 107 G C 0.676 175.521 174.900 -0.092 0.000 1.248 107 G CA 0.287 45.353 45.100 -0.057 0.000 0.838 107 G HN 0.709 nan 8.290 nan 0.000 0.566 108 T N -1.519 112.999 114.554 -0.060 0.000 3.040 108 T HA 0.161 4.511 4.350 -0.000 0.000 0.266 108 T C 0.695 175.365 174.700 -0.050 0.000 1.005 108 T CA -0.213 61.847 62.100 -0.068 0.000 0.906 108 T CB 0.129 69.002 68.868 0.008 0.000 1.082 108 T HN 0.241 nan 8.240 nan 0.000 0.531 109 V N 2.488 122.383 119.914 -0.031 0.000 2.557 109 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 109 V C 1.754 177.854 176.094 0.010 0.000 1.026 109 V CA 1.618 63.913 62.300 -0.009 0.000 1.137 109 V CB -0.179 31.643 31.823 -0.001 0.000 0.917 109 V HN 0.924 nan 8.190 nan 0.000 0.484 110 G N 4.007 112.818 108.800 0.018 0.000 2.195 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 110 G C 0.134 175.064 174.900 0.050 0.000 0.984 110 G CA 0.061 45.187 45.100 0.044 0.000 0.633 110 G HN 0.540 nan 8.290 nan 0.000 0.525 111 L N 0.507 121.734 121.223 0.007 0.000 2.439 111 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 111 L C 1.743 178.614 176.870 0.001 0.000 1.153 111 L CA 0.511 55.341 54.840 -0.016 0.000 0.808 111 L CB 1.213 43.206 42.059 -0.110 0.000 1.126 111 L HN 0.162 nan 8.230 nan 0.000 0.460 112 T N -1.333 113.227 114.554 0.010 0.000 3.018 112 T HA 0.058 4.408 4.350 -0.000 0.000 0.246 112 T C 0.290 174.985 174.700 -0.007 0.000 1.026 112 T CA 0.518 62.625 62.100 0.011 0.000 1.081 112 T CB 0.335 69.221 68.868 0.029 0.000 0.970 112 T HN 0.793 nan 8.240 nan 0.000 0.475 113 T N -0.987 113.553 114.554 -0.024 0.000 3.041 113 T HA 0.552 4.902 4.350 -0.000 0.000 0.321 113 T C -1.476 173.172 174.700 -0.087 0.000 1.184 113 T CA -0.841 61.233 62.100 -0.043 0.000 1.050 113 T CB 1.410 70.262 68.868 -0.027 0.000 1.159 113 T HN 0.024 nan 8.240 nan 0.000 0.469 114 C N 2.824 122.059 119.300 -0.108 0.000 2.383 114 C HA 0.769 5.229 4.460 -0.000 0.000 0.330 114 C C -0.459 174.433 174.990 -0.163 0.000 1.168 114 C CA -0.090 58.826 59.018 -0.169 0.000 1.374 114 C CB -0.113 27.499 27.740 -0.212 0.000 2.014 114 C HN 1.078 nan 8.230 nan 0.000 0.439 115 E N 3.242 123.359 120.200 -0.139 0.000 2.343 115 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 115 E C -1.201 175.342 176.600 -0.095 0.000 0.895 115 E CA -0.578 55.755 56.400 -0.110 0.000 0.767 115 E CB 1.831 31.490 29.700 -0.070 0.000 1.248 115 E HN 0.651 nan 8.360 nan 0.000 0.440 116 I N 3.330 123.855 120.570 -0.074 0.000 2.595 116 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 116 I C -0.654 175.534 176.117 0.118 0.000 1.092 116 I CA -0.431 60.855 61.300 -0.024 0.000 1.145 116 I CB 0.986 38.874 38.000 -0.185 0.000 1.276 116 I HN 0.200 nan 8.210 nan 0.000 0.497 117 K N 5.758 126.216 120.400 0.096 0.000 2.118 117 K HA 0.758 5.078 4.320 -0.000 0.000 0.264 117 K C -0.796 175.932 176.600 0.215 0.000 1.000 117 K CA -0.248 56.063 56.287 0.040 0.000 0.929 117 K CB 1.214 33.700 32.500 -0.023 0.000 1.021 117 K HN 0.408 nan 8.250 nan 0.000 0.463 118 F N -2.037 117.921 119.950 0.014 0.000 2.770 118 F HA 0.369 4.896 4.527 -0.000 0.000 0.313 118 F C -1.873 173.934 175.800 0.012 0.000 1.154 118 F CA -1.372 56.643 58.000 0.024 0.000 0.923 118 F CB 1.152 40.172 39.000 0.033 0.000 1.301 118 F HN 0.257 nan 8.300 nan 0.000 0.449 119 D N 2.541 123.057 120.400 0.192 0.000 2.375 119 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 119 D C -0.351 176.057 176.300 0.180 0.000 1.061 119 D CA -0.104 53.947 54.000 0.085 0.000 0.834 119 D CB 2.808 43.636 40.800 0.046 0.000 1.247 119 D HN 0.595 nan 8.370 nan 0.000 0.489 120 I N 1.267 121.917 120.570 0.133 0.000 2.325 120 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 120 I C 0.736 176.894 176.117 0.068 0.000 1.019 120 I CA -0.652 60.728 61.300 0.134 0.000 1.302 120 I CB 0.758 38.840 38.000 0.137 0.000 1.401 120 I HN 0.205 nan 8.210 nan 0.000 0.485 121 D N 4.648 125.081 120.400 0.054 0.000 2.419 121 D HA -0.099 4.541 4.640 -0.000 0.000 0.236 121 D C 1.176 177.492 176.300 0.026 0.000 1.165 121 D CA 0.458 54.477 54.000 0.032 0.000 0.882 121 D CB 0.950 41.762 40.800 0.021 0.000 1.201 121 D HN 0.574 nan 8.370 nan 0.000 0.443 122 E N 1.529 121.740 120.200 0.018 0.000 2.204 122 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 122 E C 1.499 178.107 176.600 0.014 0.000 0.989 122 E CA 0.750 57.159 56.400 0.015 0.000 0.824 122 E CB -0.016 29.689 29.700 0.009 0.000 0.756 122 E HN 0.562 nan 8.360 nan 0.000 0.477 123 A N 0.800 123.628 122.820 0.014 0.000 2.206 123 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 123 A C 1.113 178.706 177.584 0.015 0.000 1.158 123 A CA 0.536 52.580 52.037 0.012 0.000 0.761 123 A CB -0.221 18.785 19.000 0.009 0.000 0.801 123 A HN 0.250 nan 8.150 nan 0.000 0.473 124 A N 0.034 122.866 122.820 0.020 0.000 2.561 124 A HA 0.398 4.718 4.320 -0.000 0.000 0.251 124 A C 1.604 179.203 177.584 0.025 0.000 1.062 124 A CA 0.530 52.582 52.037 0.025 0.000 0.761 124 A CB -0.242 18.779 19.000 0.035 0.000 0.986 124 A HN 1.180 nan 8.150 nan 0.000 0.510 125 A N 3.123 125.958 122.820 0.026 0.000 1.842 125 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 125 A C 1.512 179.112 177.584 0.025 0.000 1.206 125 A CA 1.829 53.881 52.037 0.023 0.000 0.630 125 A CB -0.562 18.453 19.000 0.024 0.000 0.839 125 A HN 2.098 nan 8.150 nan 0.000 0.447 126 G N -0.641 108.178 108.800 0.031 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 -2.965 171.960 174.900 0.042 0.000 1.181 126 G CA -0.434 44.685 45.100 0.032 0.000 0.640 126 G HN 0.272 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 0.739 63.880 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 3.123 123.569 120.400 0.077 0.000 2.637 128 K HA 0.501 4.821 4.320 -0.000 0.000 0.248 128 K C -0.954 175.693 176.600 0.079 0.000 0.971 128 K CA -0.445 55.881 56.287 0.065 0.000 0.858 128 K CB 1.106 33.631 32.500 0.041 0.000 1.170 128 K HN 0.367 nan 8.250 nan 0.000 0.443 129 L N 1.939 123.213 121.223 0.085 0.000 2.408 129 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 129 L C -0.485 176.428 176.870 0.071 0.000 0.986 129 L CA -0.666 54.226 54.840 0.088 0.000 0.820 129 L CB 2.170 44.295 42.059 0.110 0.000 1.303 129 L HN 0.631 nan 8.230 nan 0.000 0.411 130 S N 1.178 116.908 115.700 0.050 0.000 2.595 130 S HA 0.983 5.453 4.470 -0.000 0.000 0.281 130 S C -0.943 173.676 174.600 0.032 0.000 1.117 130 S CA -0.711 57.512 58.200 0.039 0.000 0.873 130 S CB 2.364 65.578 63.200 0.023 0.000 1.108 130 S HN 0.834 nan 8.310 nan 0.000 0.477 131 A N 1.039 123.876 122.820 0.028 0.000 2.475 131 A HA 0.857 5.177 4.320 -0.000 0.000 0.301 131 A C -1.158 176.438 177.584 0.020 0.000 1.059 131 A CA -0.799 51.251 52.037 0.021 0.000 0.710 131 A CB 0.988 19.996 19.000 0.013 0.000 1.288 131 A HN 0.856 nan 8.150 nan 0.000 0.408 132 I N 1.041 121.617 120.570 0.011 0.000 2.569 132 I HA 0.625 4.795 4.170 -0.000 0.000 0.296 132 I C 0.253 176.376 176.117 0.011 0.000 1.028 132 I CA -0.595 60.709 61.300 0.007 0.000 1.082 132 I CB 2.224 40.210 38.000 -0.024 0.000 1.264 132 I HN 0.772 nan 8.210 nan 0.000 0.429 133 A N 5.626 128.475 122.820 0.047 0.000 2.331 133 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 133 A C -0.823 176.774 177.584 0.021 0.000 1.138 133 A CA -0.546 51.554 52.037 0.104 0.000 0.790 133 A CB 0.906 20.073 19.000 0.279 0.000 1.206 133 A HN 0.712 nan 8.150 nan 0.000 0.470 134 Q N 2.328 122.108 119.800 -0.034 0.000 2.465 134 Q HA 0.293 4.633 4.340 -0.000 0.000 0.237 134 Q C -0.661 175.376 176.000 0.062 0.000 1.051 134 Q CA -0.084 55.659 55.803 -0.099 0.000 0.874 134 Q CB 1.064 29.630 28.738 -0.286 0.000 1.207 134 Q HN 0.669 nan 8.270 nan 0.000 0.508 135 K N 0.620 121.063 120.400 0.073 0.000 2.211 135 K HA 0.673 4.993 4.320 -0.000 0.000 0.237 135 K C -0.098 176.506 176.600 0.006 0.000 1.002 135 K CA -0.682 55.574 56.287 -0.053 0.000 0.885 135 K CB 1.529 33.884 32.500 -0.241 0.000 1.136 135 K HN 0.537 nan 8.250 nan 0.000 0.448 136 S N -1.379 114.289 115.700 -0.053 0.000 2.705 136 S HA 0.296 4.766 4.470 -0.000 0.000 0.280 136 S C -0.535 174.032 174.600 -0.054 0.000 1.174 136 S CA -1.025 57.163 58.200 -0.019 0.000 0.823 136 S CB 1.074 64.285 63.200 0.019 0.000 1.162 136 S HN 0.335 nan 8.310 nan 0.000 0.487 137 V N 1.595 121.491 119.914 -0.031 0.000 2.843 137 V HA 0.365 4.486 4.120 -0.000 0.000 0.305 137 V C 1.294 177.361 176.094 -0.044 0.000 1.120 137 V CA 1.114 63.392 62.300 -0.035 0.000 1.254 137 V CB 0.023 31.835 31.823 -0.018 0.000 0.901 137 V HN 1.230 nan 8.190 nan 0.000 0.503 138 G N 4.702 113.473 108.800 -0.050 0.000 2.432 138 G HA2 0.474 4.434 3.960 -0.000 0.000 0.239 138 G HA3 0.474 4.434 3.960 -0.000 0.000 0.239 138 G C 0.004 174.889 174.900 -0.025 0.000 1.291 138 G CA 0.524 45.594 45.100 -0.049 0.000 0.863 138 G HN 1.356 nan 8.290 nan 0.000 0.560 139 T N -1.569 112.972 114.554 -0.022 0.000 2.843 139 T HA 0.721 5.071 4.350 -0.000 0.000 0.302 139 T C 0.068 174.768 174.700 -0.000 0.000 1.232 139 T CA -0.117 61.981 62.100 -0.003 0.000 1.009 139 T CB 1.451 70.323 68.868 0.007 0.000 1.254 139 T HN 1.380 nan 8.240 nan 0.000 0.504 140 A N 1.459 124.292 122.820 0.021 0.000 2.386 140 A HA 0.598 4.918 4.320 -0.000 0.000 0.246 140 A C -1.285 176.315 177.584 0.027 0.000 1.089 140 A CA -1.274 50.785 52.037 0.036 0.000 0.790 140 A CB -0.691 18.353 19.000 0.073 0.000 1.042 140 A HN 0.698 nan 8.150 nan 0.000 0.497 141 P HA -0.172 nan 4.420 nan 0.000 0.215 141 P C 1.171 178.515 177.300 0.075 0.000 1.157 141 P CA 1.797 64.868 63.100 -0.047 0.000 0.874 141 P CB -0.053 31.553 31.700 -0.157 0.000 0.790 142 S N -2.579 113.218 115.700 0.161 0.000 3.144 142 S HA -0.253 4.217 4.470 -0.000 0.000 0.629 142 S C -0.251 174.465 174.600 0.193 0.000 2.962 142 S CA 0.420 58.725 58.200 0.175 0.000 3.700 142 S CB -1.756 61.524 63.200 0.132 0.000 0.286 142 S HN 0.283 nan 8.310 nan 0.000 1.464 143 W N 2.481 123.761 121.300 -0.033 0.000 2.489 143 W HA 0.438 5.098 4.660 -0.000 0.000 0.327 143 W C -0.772 175.731 176.519 -0.026 0.000 1.436 143 W CA -0.163 57.121 57.345 -0.101 0.000 1.315 143 W CB -0.147 29.126 29.460 -0.313 0.000 1.373 143 W HN 0.498 nan 8.180 nan 0.000 0.557 144 L N 4.538 125.625 121.223 -0.227 0.000 2.350 144 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 144 L C 0.294 177.221 176.870 0.096 0.000 1.015 144 L CA -0.793 54.089 54.840 0.071 0.000 0.821 144 L CB 2.113 44.252 42.059 0.133 0.000 1.370 144 L HN 0.110 nan 8.230 nan 0.000 0.416 145 T N 2.610 117.358 114.554 0.323 0.000 2.771 145 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 145 T C 0.041 174.900 174.700 0.266 0.000 0.954 145 T CA -0.084 62.193 62.100 0.295 0.000 1.045 145 T CB 0.211 69.243 68.868 0.274 0.000 0.917 145 T HN 0.347 nan 8.240 nan 0.000 0.484 146 M N 3.416 123.186 119.600 0.284 0.000 2.065 146 M HA 0.329 4.809 4.480 -0.000 0.000 0.332 146 M C 0.228 176.703 176.300 0.291 0.000 0.988 146 M CA -0.423 55.053 55.300 0.293 0.000 0.944 146 M CB 1.006 33.825 32.600 0.366 0.000 1.357 146 M HN 0.297 nan 8.290 nan 0.000 0.388 147 R N 2.698 123.283 120.500 0.143 0.000 2.296 147 R HA 0.284 4.624 4.340 -0.000 0.000 0.323 147 R C -0.692 175.606 176.300 -0.002 0.000 1.067 147 R CA -0.012 56.106 56.100 0.030 0.000 0.946 147 R CB 0.517 30.691 30.300 -0.210 0.000 0.991 147 R HN 0.488 nan 8.270 nan 0.000 0.448 148 R N 2.731 123.288 120.500 0.094 0.000 2.711 148 R HA 0.330 4.670 4.340 -0.000 0.000 0.284 148 R C -0.611 175.514 176.300 -0.291 0.000 0.968 148 R CA -1.212 54.850 56.100 -0.063 0.000 0.924 148 R CB 1.286 31.706 30.300 0.201 0.000 1.162 148 R HN 0.556 nan 8.270 nan 0.000 0.465 149 N N 1.248 119.618 118.700 -0.551 0.000 2.399 149 N HA 0.506 5.246 4.740 -0.000 0.000 0.295 149 N C -1.446 173.575 175.510 -0.815 0.000 1.048 149 N CA -0.152 52.598 53.050 -0.500 0.000 0.886 149 N CB 0.700 39.044 38.487 -0.238 0.000 1.185 149 N HN 0.258 nan 8.380 nan 0.000 0.487 150 F N 1.838 121.704 119.950 -0.139 0.000 2.591 150 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 150 F C -0.853 174.800 175.800 -0.246 0.000 1.098 150 F CA -0.676 57.296 58.000 -0.045 0.000 0.937 150 F CB 1.266 40.281 39.000 0.026 0.000 1.250 150 F HN 0.228 nan 8.300 nan 0.000 0.447 151 F N 2.869 122.949 119.950 0.217 0.000 2.449 151 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 151 F C -0.179 175.693 175.800 0.119 0.000 1.127 151 F CA -0.788 57.291 58.000 0.133 0.000 0.975 151 F CB 1.650 40.699 39.000 0.082 0.000 1.146 151 F HN 0.178 nan 8.300 nan 0.000 0.444 152 K N 2.431 122.963 120.400 0.220 0.000 2.426 152 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 152 K C -1.136 175.535 176.600 0.120 0.000 0.941 152 K CA -1.245 55.130 56.287 0.148 0.000 0.808 152 K CB 2.757 35.315 32.500 0.096 0.000 1.265 152 K HN 0.462 nan 8.250 nan 0.000 0.432 153 Q N 2.142 121.998 119.800 0.093 0.000 2.288 153 Q HA 0.362 4.702 4.340 -0.000 0.000 0.254 153 Q C -1.147 174.883 176.000 0.050 0.000 0.932 153 Q CA -0.091 55.756 55.803 0.072 0.000 0.902 153 Q CB 0.753 29.526 28.738 0.059 0.000 1.203 153 Q HN 0.485 nan 8.270 nan 0.000 0.415 154 L N 3.685 124.934 121.223 0.043 0.000 2.334 154 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 154 L C -0.260 176.623 176.870 0.022 0.000 1.013 154 L CA -0.871 53.985 54.840 0.028 0.000 0.816 154 L CB 2.044 44.117 42.059 0.024 0.000 1.278 154 L HN 0.804 nan 8.230 nan 0.000 0.431 155 N N 0.527 119.235 118.700 0.014 0.000 2.604 155 N HA 0.279 5.019 4.740 -0.000 0.000 0.297 155 N C -0.827 174.688 175.510 0.008 0.000 1.266 155 N CA -0.819 52.238 53.050 0.011 0.000 0.961 155 N CB 0.563 39.055 38.487 0.009 0.000 1.166 155 N HN 0.481 nan 8.380 nan 0.000 0.601 156 N N -0.525 118.179 118.700 0.007 0.000 2.501 156 N HA 0.556 5.296 4.740 -0.000 0.000 0.245 156 N C -0.237 175.274 175.510 0.002 0.000 0.974 156 N CA 0.076 53.129 53.050 0.005 0.000 0.941 156 N CB 0.521 39.012 38.487 0.007 0.000 1.122 156 N HN 0.782 nan 8.380 nan 0.000 0.507 157 G N 1.318 110.117 108.800 -0.001 0.000 2.217 157 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.126 157 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.126 157 G C -1.329 173.565 174.900 -0.009 0.000 1.293 157 G CA -0.478 44.620 45.100 -0.004 0.000 1.219 157 G HN 0.503 nan 8.290 nan 0.000 0.477 158 T N 1.531 116.080 114.554 -0.009 0.000 2.794 158 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 158 T C -0.514 174.180 174.700 -0.010 0.000 0.987 158 T CA 0.126 62.218 62.100 -0.014 0.000 0.993 158 T CB 1.528 70.388 68.868 -0.013 0.000 0.939 158 T HN 0.708 nan 8.240 nan 0.000 0.449 159 T N 3.275 117.820 114.554 -0.014 0.000 2.848 159 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 159 T C -0.583 174.111 174.700 -0.009 0.000 0.995 159 T CA -0.903 61.193 62.100 -0.007 0.000 0.970 159 T CB 1.646 70.513 68.868 -0.002 0.000 0.976 159 T HN 0.503 nan 8.240 nan 0.000 0.441 160 E N 2.211 122.408 120.200 -0.005 0.000 2.158 160 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 160 E C -0.831 175.768 176.600 -0.001 0.000 0.911 160 E CA -0.658 55.739 56.400 -0.005 0.000 0.767 160 E CB 2.026 31.720 29.700 -0.010 0.000 1.120 160 E HN 0.500 nan 8.360 nan 0.000 0.405 161 I N 2.352 122.923 120.570 0.002 0.000 2.405 161 I HA 0.279 4.449 4.170 -0.000 0.000 0.280 161 I C 0.367 176.481 176.117 -0.005 0.000 1.027 161 I CA -0.049 61.251 61.300 -0.000 0.000 1.161 161 I CB 1.450 39.452 38.000 0.002 0.000 1.300 161 I HN 0.602 nan 8.210 nan 0.000 0.463 162 A N 3.620 126.431 122.820 -0.015 0.000 2.508 162 A HA 0.150 4.470 4.320 -0.000 0.000 0.257 162 A C 0.797 178.365 177.584 -0.028 0.000 1.226 162 A CA -0.163 51.861 52.037 -0.022 0.000 0.947 162 A CB -0.072 18.913 19.000 -0.025 0.000 1.079 162 A HN 0.691 nan 8.150 nan 0.000 0.531 163 D N 0.182 120.560 120.400 -0.037 0.000 2.491 163 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 163 D C 0.060 176.305 176.300 -0.091 0.000 1.183 163 D CA -0.229 53.746 54.000 -0.042 0.000 0.827 163 D CB -0.400 40.389 40.800 -0.018 0.000 0.989 163 D HN 0.339 nan 8.370 nan 0.000 0.494 164 L N 0.933 122.082 121.223 -0.122 0.000 2.367 164 L HA 0.260 4.600 4.340 -0.000 0.000 0.275 164 L C -1.870 174.939 176.870 -0.103 0.000 1.129 164 L CA -1.695 53.011 54.840 -0.223 0.000 0.839 164 L CB 0.383 42.333 42.059 -0.182 0.000 1.133 164 L HN -0.234 nan 8.230 nan 0.000 0.453 165 P HA 0.032 nan 4.420 nan 0.000 0.264 165 P C -0.669 176.583 177.300 -0.079 0.000 1.183 165 P CA 0.238 63.317 63.100 -0.035 0.000 0.763 165 P CB 0.348 32.090 31.700 0.070 0.000 0.807 166 R N 3.341 123.761 120.500 -0.133 0.000 2.983 166 R HA 0.229 4.569 4.340 -0.000 0.000 0.300 166 R C -2.195 173.979 176.300 -0.209 0.000 1.367 166 R CA -1.487 54.543 56.100 -0.117 0.000 1.564 166 R CB 0.541 30.816 30.300 -0.043 0.000 1.314 166 R HN 0.446 nan 8.270 nan 0.000 0.622 167 P HA -0.047 nan 4.420 nan 0.000 0.261 167 P C 0.295 177.522 177.300 -0.122 0.000 1.183 167 P CA 0.170 62.965 63.100 -0.508 0.000 0.761 167 P CB 0.760 31.643 31.700 -1.362 0.000 0.785 168 V N 3.488 123.399 119.914 -0.005 0.000 2.599 168 V HA 0.257 4.377 4.120 -0.000 0.000 0.300 168 V C 1.823 178.028 176.094 0.186 0.000 1.034 168 V CA 1.655 64.002 62.300 0.078 0.000 1.115 168 V CB -0.179 31.671 31.823 0.045 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.694 112.575 108.800 0.136 0.000 2.241 169 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 169 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 169 G C 0.048 174.993 174.900 0.074 0.000 0.998 169 G CA 0.160 45.316 45.100 0.094 0.000 0.621 169 G HN 0.608 nan 8.290 nan 0.000 0.519 170 Y N 0.768 121.066 120.300 -0.003 0.000 2.289 170 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 170 Y C 1.519 177.460 175.900 0.067 0.000 1.324 170 Y CA -0.313 57.784 58.100 -0.005 0.000 1.478 170 Y CB 0.596 38.989 38.460 -0.112 0.000 1.378 170 Y HN 0.136 nan 8.280 nan 0.000 0.558 171 R N 0.601 121.262 120.500 0.267 0.000 2.912 171 R HA 0.643 4.983 4.340 -0.000 0.000 0.262 171 R C -1.662 174.739 176.300 0.169 0.000 1.057 171 R CA -1.080 55.139 56.100 0.199 0.000 0.981 171 R CB 1.966 32.421 30.300 0.258 0.000 1.201 171 R HN 0.541 nan 8.270 nan 0.000 0.484 172 I N 1.304 121.886 120.570 0.019 0.000 2.411 172 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 172 I C 0.698 176.829 176.117 0.024 0.000 1.012 172 I CA -0.251 61.006 61.300 -0.073 0.000 1.119 172 I CB 1.955 39.822 38.000 -0.221 0.000 1.261 172 I HN 0.810 nan 8.210 nan 0.000 0.448 173 A N 5.174 128.049 122.820 0.092 0.000 1.898 173 A HA 0.580 4.900 4.320 -0.000 0.000 0.214 173 A C 1.008 178.682 177.584 0.149 0.000 1.183 173 A CA 1.257 53.377 52.037 0.139 0.000 0.622 173 A CB 0.120 19.193 19.000 0.122 0.000 0.824 173 A HN 0.778 nan 8.150 nan 0.000 0.444 174 A N -1.789 121.057 122.820 0.044 0.000 2.586 174 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 174 A C -1.507 175.891 177.584 -0.309 0.000 1.086 174 A CA -0.459 51.452 52.037 -0.209 0.000 0.665 174 A CB 0.533 19.333 19.000 -0.334 0.000 1.279 174 A HN 0.300 nan 8.150 nan 0.000 0.423 175 I N 1.740 121.995 120.570 -0.526 0.000 2.499 175 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 175 I C -1.117 174.701 176.117 -0.499 0.000 1.048 175 I CA -0.415 60.661 61.300 -0.373 0.000 1.062 175 I CB 2.057 39.947 38.000 -0.182 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.139 126.180 119.070 -0.048 0.000 2.551 176 H HA 0.465 5.021 4.556 -0.000 0.000 0.321 176 H C -0.646 174.680 175.328 -0.004 0.000 1.028 176 H CA -0.567 55.460 56.048 -0.035 0.000 1.215 176 H CB 1.943 31.671 29.762 -0.056 0.000 1.414 176 H HN 0.397 nan 8.280 nan 0.000 0.480 177 I N 3.922 124.565 120.570 0.121 0.000 2.291 177 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 177 I C 0.467 176.635 176.117 0.086 0.000 1.064 177 I CA -0.222 61.131 61.300 0.088 0.000 1.269 177 I CB 0.463 38.508 38.000 0.075 0.000 1.418 177 I HN 0.201 nan 8.210 nan 0.000 0.485 178 K N 6.901 127.329 120.400 0.046 0.000 2.206 178 K HA 0.684 5.004 4.320 -0.000 0.000 0.268 178 K C -0.492 176.131 176.600 0.038 0.000 1.111 178 K CA -0.205 56.102 56.287 0.034 0.000 0.955 178 K CB 0.973 33.475 32.500 0.003 0.000 1.406 178 K HN 0.691 nan 8.250 nan 0.000 0.427 179 A N 0.945 123.795 122.820 0.049 0.000 2.594 179 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 179 A C 0.001 177.613 177.584 0.047 0.000 1.071 179 A CA -0.554 51.511 52.037 0.046 0.000 0.685 179 A CB 1.474 20.498 19.000 0.040 0.000 1.285 179 A HN 0.528 nan 8.150 nan 0.000 0.405 180 A N 0.236 123.080 122.820 0.040 0.000 2.195 180 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 180 A C 1.290 178.895 177.584 0.036 0.000 1.165 180 A CA 1.319 53.378 52.037 0.037 0.000 0.806 180 A CB -0.094 18.924 19.000 0.031 0.000 0.847 180 A HN 1.833 nan 8.150 nan 0.000 0.482 181 G N -0.214 108.606 108.800 0.033 0.000 4.044 181 G HA2 0.445 4.405 3.960 -0.000 0.000 0.297 181 G HA3 0.445 4.405 3.960 -0.000 0.000 0.297 181 G C -0.361 174.553 174.900 0.023 0.000 1.101 181 G CA -0.011 45.105 45.100 0.027 0.000 0.884 181 G HN 0.097 nan 8.290 nan 0.000 0.538 182 V N 1.166 121.099 119.914 0.032 0.000 2.408 182 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 182 V C 0.393 176.508 176.094 0.036 0.000 1.047 182 V CA -0.265 62.041 62.300 0.009 0.000 0.937 182 V CB 1.425 33.245 31.823 -0.005 0.000 0.999 182 V HN 0.235 nan 8.190 nan 0.000 0.472 183 D N 3.216 123.618 120.400 0.003 0.000 2.269 183 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 183 D C 0.657 176.984 176.300 0.044 0.000 0.962 183 D CA 1.209 55.228 54.000 0.033 0.000 0.884 183 D CB 0.733 41.542 40.800 0.016 0.000 1.023 183 D HN 0.655 nan 8.370 nan 0.000 0.484 184 A N -0.068 122.719 122.820 -0.054 0.000 2.587 184 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 184 A C -1.280 176.126 177.584 -0.296 0.000 1.087 184 A CA -0.501 51.486 52.037 -0.084 0.000 0.692 184 A CB 1.822 20.823 19.000 0.001 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.424 120.121 119.914 -0.362 0.000 3.007 185 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 185 V C -0.541 175.522 176.094 -0.052 0.000 1.120 185 V CA -0.536 61.558 62.300 -0.344 0.000 0.980 185 V CB 2.043 33.417 31.823 -0.749 0.000 1.033 185 V HN 1.000 nan 8.190 nan 0.000 0.429 186 E N 1.929 122.138 120.200 0.015 0.000 2.256 186 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 186 E C -2.254 174.461 176.600 0.192 0.000 0.877 186 E CA -0.539 55.922 56.400 0.103 0.000 0.757 186 E CB 2.255 31.985 29.700 0.050 0.000 1.183 186 E HN 0.519 nan 8.360 nan 0.000 0.418 187 F N 4.177 124.192 119.950 0.109 0.000 2.507 187 F HA 0.380 4.907 4.527 -0.000 0.000 0.325 187 F C -1.091 174.823 175.800 0.191 0.000 1.116 187 F CA -0.245 57.851 58.000 0.159 0.000 0.930 187 F CB 1.346 40.496 39.000 0.250 0.000 1.146 187 F HN 0.491 nan 8.300 nan 0.000 0.447 188 Q N 5.729 125.154 119.800 -0.625 0.000 2.416 188 Q HA 0.714 5.054 4.340 -0.000 0.000 0.281 188 Q C -2.008 173.688 176.000 -0.507 0.000 1.067 188 Q CA -1.045 54.525 55.803 -0.388 0.000 0.809 188 Q CB 2.991 31.626 28.738 -0.173 0.000 1.418 188 Q HN 0.716 nan 8.270 nan 0.000 0.411 189 I N 1.794 122.280 120.570 -0.139 0.000 2.468 189 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 189 I C -1.064 175.066 176.117 0.021 0.000 1.038 189 I CA -0.651 60.613 61.300 -0.060 0.000 1.083 189 I CB 1.808 39.843 38.000 0.059 0.000 1.223 189 I HN 0.735 nan 8.210 nan 0.000 0.443 190 D N 5.334 125.719 120.400 -0.024 0.000 2.746 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 190 D C 1.126 177.408 176.300 -0.031 0.000 1.129 190 D CA 1.691 55.684 54.000 -0.012 0.000 0.691 190 D CB -0.907 39.906 40.800 0.021 0.000 1.077 190 D HN 1.140 nan 8.370 nan 0.000 0.432 191 G N -1.504 107.262 108.800 -0.057 0.000 2.396 191 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 191 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 191 G C 0.627 175.465 174.900 -0.103 0.000 1.069 191 G CA 0.595 45.653 45.100 -0.070 0.000 0.633 191 G HN 0.569 nan 8.290 nan 0.000 0.517 192 T N 2.027 116.508 114.554 -0.122 0.000 2.817 192 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 192 T C 0.497 175.017 174.700 -0.299 0.000 0.958 192 T CA 0.449 62.391 62.100 -0.262 0.000 1.157 192 T CB 1.079 69.733 68.868 -0.355 0.000 0.898 192 T HN 0.345 nan 8.240 nan 0.000 0.536 193 K N 3.306 123.537 120.400 -0.282 0.000 2.183 193 K HA 0.114 4.434 4.320 -0.000 0.000 0.272 193 K C 0.149 176.667 176.600 -0.137 0.000 1.113 193 K CA -0.346 55.853 56.287 -0.146 0.000 0.949 193 K CB 0.142 32.594 32.500 -0.080 0.000 1.365 193 K HN 0.716 nan 8.250 nan 0.000 0.420 194 W N 2.109 123.474 121.300 0.108 0.000 2.467 194 W HA -0.020 4.640 4.660 -0.000 0.000 0.275 194 W C 0.542 177.199 176.519 0.231 0.000 1.239 194 W CA 0.034 57.497 57.345 0.198 0.000 1.266 194 W CB 0.451 30.101 29.460 0.317 0.000 1.112 194 W HN 0.164 nan 8.180 nan 0.000 0.576 195 R N 1.207 121.973 120.500 0.443 0.000 2.468 195 R HA 0.125 4.465 4.340 -0.000 0.000 0.302 195 R C -0.895 175.531 176.300 0.211 0.000 1.041 195 R CA -0.528 55.767 56.100 0.325 0.000 0.899 195 R CB 0.893 31.417 30.300 0.374 0.000 1.167 195 R HN -0.159 nan 8.270 nan 0.000 0.483 196 D N 1.171 121.657 120.400 0.142 0.000 2.346 196 D HA -0.065 4.575 4.640 -0.000 0.000 0.236 196 D C 0.074 176.433 176.300 0.098 0.000 1.259 196 D CA -0.186 53.869 54.000 0.091 0.000 0.898 196 D CB 0.922 41.763 40.800 0.068 0.000 1.178 196 D HN 0.177 nan 8.370 nan 0.000 0.457 197 L N 2.705 123.967 121.223 0.065 0.000 2.652 197 L HA 0.092 4.432 4.340 -0.000 0.000 0.284 197 L C -0.521 176.394 176.870 0.075 0.000 1.204 197 L CA 0.446 55.319 54.840 0.054 0.000 1.105 197 L CB -0.842 41.233 42.059 0.026 0.000 1.393 197 L HN 0.192 nan 8.230 nan 0.000 0.452 198 L N 4.318 125.614 121.223 0.121 0.000 2.290 198 L HA 0.262 4.602 4.340 -0.000 0.000 0.284 198 L C 0.764 177.747 176.870 0.189 0.000 1.078 198 L CA -0.514 54.418 54.840 0.154 0.000 0.815 198 L CB 0.789 42.962 42.059 0.190 0.000 1.162 198 L HN 0.479 nan 8.230 nan 0.000 0.435 199 K N 2.098 122.581 120.400 0.137 0.000 2.355 199 K HA -0.034 4.286 4.320 -0.000 0.000 0.270 199 K C 1.041 177.760 176.600 0.199 0.000 1.003 199 K CA 0.088 56.458 56.287 0.138 0.000 0.957 199 K CB 0.982 33.529 32.500 0.079 0.000 0.939 199 K HN 0.420 nan 8.250 nan 0.000 0.482 200 K N 2.550 123.097 120.400 0.245 0.000 2.059 200 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 200 K C 1.681 178.320 176.600 0.065 0.000 1.050 200 K CA 1.993 58.411 56.287 0.219 0.000 0.927 200 K CB -0.174 32.450 32.500 0.206 0.000 0.714 200 K HN 0.685 nan 8.250 nan 0.000 0.447 201 A N 1.238 124.097 122.820 0.065 0.000 1.940 201 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 201 A C 1.704 179.324 177.584 0.060 0.000 1.176 201 A CA 2.059 54.122 52.037 0.045 0.000 0.631 201 A CB -0.520 18.496 19.000 0.028 0.000 0.814 201 A HN 0.475 nan 8.150 nan 0.000 0.446 202 D N -0.810 119.629 120.400 0.065 0.000 2.137 202 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 202 D C 1.821 178.186 176.300 0.108 0.000 0.970 202 D CA 1.408 55.462 54.000 0.089 0.000 0.837 202 D CB -0.424 40.420 40.800 0.073 0.000 0.981 202 D HN 0.571 nan 8.370 nan 0.000 0.475 203 N N 0.851 119.573 118.700 0.036 0.000 2.142 203 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 203 N C 1.085 176.529 175.510 -0.110 0.000 1.023 203 N CA 1.303 54.307 53.050 -0.076 0.000 0.852 203 N CB 0.116 38.424 38.487 -0.299 0.000 0.998 203 N HN -0.120 nan 8.380 nan 0.000 0.424 204 D N -1.096 119.245 120.400 -0.099 0.000 2.219 204 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 204 D C 1.353 177.658 176.300 0.008 0.000 0.970 204 D CA 0.614 54.569 54.000 -0.075 0.000 0.851 204 D CB -0.330 40.437 40.800 -0.055 0.000 0.943 204 D HN 0.444 nan 8.370 nan 0.000 0.488 205 Y N 1.070 121.342 120.300 -0.046 0.000 2.220 205 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 205 Y C 1.979 177.876 175.900 -0.004 0.000 1.129 205 Y CA 1.141 59.227 58.100 -0.024 0.000 1.161 205 Y CB -0.246 38.206 38.460 -0.014 0.000 0.997 205 Y HN -0.099 nan 8.280 nan 0.000 0.522 206 I N -0.356 120.205 120.570 -0.015 0.000 2.252 206 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 206 I C 2.310 178.445 176.117 0.030 0.000 1.102 206 I CA 1.120 62.411 61.300 -0.014 0.000 1.385 206 I CB -0.465 37.596 38.000 0.103 0.000 1.064 206 I HN 0.244 nan 8.210 nan 0.000 0.414 207 L N 0.467 121.670 121.223 -0.034 0.000 1.989 207 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 207 L C 2.567 179.416 176.870 -0.035 0.000 1.071 207 L CA 1.708 56.525 54.840 -0.039 0.000 0.749 207 L CB -0.624 41.370 42.059 -0.108 0.000 0.890 207 L HN 0.249 nan 8.230 nan 0.000 0.431 208 E N -0.539 119.600 120.200 -0.102 0.000 2.204 208 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 208 E C 2.116 178.602 176.600 -0.190 0.000 0.990 208 E CA 0.811 57.136 56.400 -0.125 0.000 0.821 208 E CB -0.109 29.519 29.700 -0.121 0.000 0.750 208 E HN 0.474 nan 8.360 nan 0.000 0.477 209 Q N -0.219 119.396 119.800 -0.308 0.000 2.291 209 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 209 Q C 0.397 176.098 176.000 -0.499 0.000 0.976 209 Q CA 1.060 56.583 55.803 -0.467 0.000 0.875 209 Q CB 0.180 28.550 28.738 -0.613 0.000 0.927 209 Q HN 0.399 nan 8.270 nan 0.000 0.450 210 Y N -1.498 118.717 120.300 -0.142 0.000 2.681 210 Y HA 0.302 4.852 4.550 -0.000 0.000 0.267 210 Y C 1.071 176.928 175.900 -0.070 0.000 1.166 210 Y CA 0.201 58.247 58.100 -0.090 0.000 1.209 210 Y CB 1.033 39.448 38.460 -0.075 0.000 1.161 210 Y HN 0.170 nan 8.280 nan 0.000 0.534 211 G N 0.169 108.964 108.800 -0.008 0.000 2.148 211 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 211 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 211 G C 0.170 175.065 174.900 -0.009 0.000 0.981 211 G CA -0.194 44.899 45.100 -0.012 0.000 0.670 211 G HN 0.111 nan 8.290 nan 0.000 0.528 212 K N 0.168 120.558 120.400 -0.017 0.000 2.098 212 K HA 0.772 5.092 4.320 -0.000 0.000 0.261 212 K C 0.304 176.859 176.600 -0.075 0.000 0.987 212 K CA 0.093 56.345 56.287 -0.058 0.000 0.916 212 K CB 1.752 34.203 32.500 -0.082 0.000 1.039 212 K HN 0.681 nan 8.250 nan 0.000 0.455 213 A N 1.628 124.391 122.820 -0.095 0.000 2.292 213 A HA 0.423 4.743 4.320 -0.000 0.000 0.319 213 A C -0.283 177.245 177.584 -0.094 0.000 1.206 213 A CA -0.772 51.215 52.037 -0.083 0.000 0.835 213 A CB 0.655 19.610 19.000 -0.075 0.000 1.164 213 A HN 0.373 nan 8.150 nan 0.000 0.505 214 V N 4.026 123.894 119.914 -0.076 0.000 2.508 214 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 214 V C 0.309 176.363 176.094 -0.066 0.000 1.041 214 V CA 0.142 62.397 62.300 -0.076 0.000 1.016 214 V CB 0.436 32.220 31.823 -0.065 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.104 125.286 121.223 -0.069 0.000 2.350 215 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 215 L C 0.167 177.016 176.870 -0.035 0.000 1.099 215 L CA -0.782 54.022 54.840 -0.060 0.000 0.808 215 L CB 0.731 42.743 42.059 -0.078 0.000 1.149 215 L HN 0.542 nan 8.230 nan 0.000 0.442 216 D N 2.944 123.328 120.400 -0.027 0.000 2.455 216 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 216 D C 0.459 176.759 176.300 0.001 0.000 1.138 216 D CA 0.415 54.409 54.000 -0.011 0.000 0.877 216 D CB 0.216 41.010 40.800 -0.010 0.000 1.187 216 D HN 0.448 nan 8.370 nan 0.000 0.451 217 N N 0.644 119.353 118.700 0.015 0.000 2.721 217 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 217 N C -0.809 174.725 175.510 0.041 0.000 1.072 217 N CA 0.938 54.007 53.050 0.030 0.000 0.710 217 N CB -1.262 37.241 38.487 0.025 0.000 0.993 217 N HN 0.344 nan 8.380 nan 0.000 0.547 218 T N 0.272 114.853 114.554 0.045 0.000 2.952 218 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 218 T C -1.009 173.747 174.700 0.092 0.000 1.064 218 T CA -0.485 61.655 62.100 0.066 0.000 1.008 218 T CB 1.866 70.752 68.868 0.030 0.000 1.078 218 T HN 0.179 nan 8.240 nan 0.000 0.459 219 Y N 2.405 122.707 120.300 0.004 0.000 2.478 219 Y HA 0.437 4.987 4.550 -0.000 0.000 0.329 219 Y C 0.013 175.885 175.900 -0.046 0.000 0.967 219 Y CA -0.396 57.694 58.100 -0.017 0.000 1.255 219 Y CB 0.717 39.167 38.460 -0.016 0.000 1.103 219 Y HN 0.561 nan 8.280 nan 0.000 0.497 220 T N 7.337 121.787 114.554 -0.172 0.000 2.771 220 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 220 T C 0.004 174.505 174.700 -0.332 0.000 0.954 220 T CA -0.249 61.739 62.100 -0.186 0.000 1.045 220 T CB 0.399 69.225 68.868 -0.071 0.000 0.917 220 T HN 0.510 nan 8.240 nan 0.000 0.484 221 I N 3.441 123.760 120.570 -0.419 0.000 2.442 221 I HA 0.166 4.336 4.170 -0.000 0.000 0.279 221 I C 0.157 175.733 176.117 -0.902 0.000 1.081 221 I CA -0.558 60.386 61.300 -0.595 0.000 1.197 221 I CB 0.533 38.179 38.000 -0.590 0.000 1.394 221 I HN 0.476 nan 8.210 nan 0.000 0.488 222 D N 4.818 124.832 120.400 -0.643 0.000 2.339 222 D HA 0.104 4.744 4.640 -0.000 0.000 0.256 222 D C 0.389 176.366 176.300 -0.538 0.000 1.214 222 D CA 0.089 53.783 54.000 -0.510 0.000 0.877 222 D CB 0.773 41.392 40.800 -0.301 0.000 1.111 222 D HN 0.252 nan 8.370 nan 0.000 0.478 223 F N 2.000 121.829 119.950 -0.200 0.000 2.727 223 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 223 F C 1.432 177.147 175.800 -0.142 0.000 1.097 223 F CA 0.086 57.975 58.000 -0.185 0.000 1.330 223 F CB 0.147 39.022 39.000 -0.208 0.000 1.084 223 F HN 0.260 nan 8.300 nan 0.000 0.578 224 M N -0.188 119.406 119.600 -0.009 0.000 3.114 224 M HA 0.183 4.663 4.480 -0.000 0.000 0.386 224 M C 0.932 177.176 176.300 -0.093 0.000 1.417 224 M CA 0.088 55.374 55.300 -0.024 0.000 0.785 224 M CB 0.496 33.105 32.600 0.016 0.000 1.413 224 M HN 0.128 nan 8.290 nan 0.000 0.498 225 L N 0.147 121.241 121.223 -0.216 0.000 2.079 225 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 225 L C 1.921 178.617 176.870 -0.291 0.000 1.081 225 L CA 1.666 56.279 54.840 -0.377 0.000 0.752 225 L CB -0.223 41.336 42.059 -0.835 0.000 0.896 225 L HN 0.477 nan 8.230 nan 0.000 0.433 226 E N -0.859 119.215 120.200 -0.209 0.000 2.435 226 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 226 E C 1.494 178.106 176.600 0.020 0.000 1.029 226 E CA 0.526 56.910 56.400 -0.026 0.000 0.865 226 E CB 0.231 29.932 29.700 0.003 0.000 0.833 226 E HN 0.566 nan 8.360 nan 0.000 0.510 227 G N 2.263 111.060 108.800 -0.005 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 -0.064 174.846 174.900 0.016 0.000 0.982 227 G CA 0.165 45.269 45.100 0.007 0.000 0.641 227 G HN 0.301 nan 8.290 nan 0.000 0.527 228 D N 0.496 120.907 120.400 0.019 0.000 2.325 228 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 228 D C 1.433 177.729 176.300 -0.007 0.000 1.196 228 D CA 0.297 54.316 54.000 0.032 0.000 0.866 228 D CB 1.405 42.246 40.800 0.068 0.000 1.101 228 D HN 0.191 nan 8.370 nan 0.000 0.476 229 V N 5.202 125.056 119.914 -0.100 0.000 2.594 229 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 229 V C 0.862 176.787 176.094 -0.282 0.000 1.069 229 V CA 1.530 63.711 62.300 -0.198 0.000 1.082 229 V CB -0.680 30.935 31.823 -0.348 0.000 0.680 229 V HN 0.606 nan 8.190 nan 0.000 0.469 230 Y N -0.672 119.625 120.300 -0.004 0.000 2.502 230 Y HA 0.142 4.692 4.550 -0.000 0.000 0.295 230 Y C 2.206 178.087 175.900 -0.031 0.000 1.193 230 Y CA 0.235 58.320 58.100 -0.025 0.000 1.295 230 Y CB -0.081 38.355 38.460 -0.039 0.000 1.059 230 Y HN 0.299 nan 8.280 nan 0.000 0.514 231 Q N -0.173 119.664 119.800 0.062 0.000 2.384 231 Q HA 0.080 4.420 4.340 -0.000 0.000 0.207 231 Q C 0.976 176.963 176.000 -0.022 0.000 0.904 231 Q CA 0.249 56.064 55.803 0.020 0.000 0.933 231 Q CB -0.020 28.733 28.738 0.024 0.000 1.077 231 Q HN 0.413 nan 8.270 nan 0.000 0.522 232 S N -0.776 114.918 115.700 -0.011 0.000 2.589 232 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 232 S C 0.470 174.951 174.600 -0.199 0.000 1.342 232 S CA -0.763 57.411 58.200 -0.044 0.000 1.005 232 S CB 0.978 64.204 63.200 0.044 0.000 0.909 232 S HN -0.042 nan 8.310 nan 0.000 0.555 233 V N 2.460 122.133 119.914 -0.401 0.000 2.446 233 V HA 0.146 4.266 4.120 -0.000 0.000 0.276 233 V C 0.156 176.150 176.094 -0.167 0.000 1.030 233 V CA -0.428 61.614 62.300 -0.430 0.000 1.033 233 V CB 0.136 31.569 31.823 -0.650 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.406 128.560 121.223 -0.115 0.000 2.268 234 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 234 L C 0.232 177.100 176.870 -0.003 0.000 1.064 234 L CA 0.175 55.008 54.840 -0.011 0.000 0.824 234 L CB 0.507 42.572 42.059 0.010 0.000 1.202 234 L HN 0.549 nan 8.230 nan 0.000 0.433 235 L N 5.380 126.626 121.223 0.037 0.000 2.450 235 L HA 0.085 4.425 4.340 -0.000 0.000 0.256 235 L C 0.530 177.421 176.870 0.037 0.000 1.374 235 L CA 0.148 55.010 54.840 0.036 0.000 1.210 235 L CB -0.840 41.254 42.059 0.058 0.000 1.394 235 L HN 0.637 nan 8.230 nan 0.000 0.438 236 D N 1.382 121.796 120.400 0.023 0.000 2.390 236 D HA -0.071 4.569 4.640 -0.000 0.000 0.249 236 D C 0.981 177.293 176.300 0.020 0.000 1.144 236 D CA 0.090 54.105 54.000 0.025 0.000 0.880 236 D CB 1.236 42.049 40.800 0.022 0.000 1.182 236 D HN 0.463 nan 8.370 nan 0.000 0.451 237 Q N 3.399 123.211 119.800 0.021 0.000 2.133 237 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 237 Q C 1.489 177.495 176.000 0.011 0.000 0.991 237 Q CA 1.427 57.239 55.803 0.014 0.000 0.867 237 Q CB 0.089 28.836 28.738 0.015 0.000 0.911 237 Q HN 0.533 nan 8.270 nan 0.000 0.417 238 M N 0.461 120.069 119.600 0.014 0.000 2.700 238 M HA 0.056 4.536 4.480 -0.000 0.000 0.249 238 M C 0.272 176.580 176.300 0.013 0.000 1.082 238 M CA 0.497 55.805 55.300 0.013 0.000 1.077 238 M CB -0.542 32.068 32.600 0.016 0.000 1.477 238 M HN 0.190 nan 8.290 nan 0.000 0.529 239 I N 1.409 121.986 120.570 0.012 0.000 2.598 239 I HA -0.139 4.031 4.170 -0.000 0.000 0.284 239 I C 1.458 177.576 176.117 0.002 0.000 1.140 239 I CA 0.093 61.399 61.300 0.010 0.000 1.420 239 I CB 0.625 38.629 38.000 0.008 0.000 1.387 239 I HN 0.224 nan 8.210 nan 0.000 0.553 240 Q N 3.415 123.214 119.800 -0.001 0.000 2.392 240 Q HA 0.160 4.500 4.340 -0.000 0.000 0.219 240 Q C -0.419 175.571 176.000 -0.016 0.000 0.895 240 Q CA 0.568 56.367 55.803 -0.007 0.000 0.929 240 Q CB 0.604 29.338 28.738 -0.006 0.000 1.077 240 Q HN 0.641 nan 8.270 nan 0.000 0.532 241 D N 0.079 120.465 120.400 -0.023 0.000 2.890 241 D HA 0.252 4.892 4.640 -0.000 0.000 0.233 241 D C -1.772 174.488 176.300 -0.065 0.000 1.306 241 D CA -0.276 53.701 54.000 -0.040 0.000 0.929 241 D CB 1.283 42.057 40.800 -0.044 0.000 1.512 241 D HN -0.174 nan 8.370 nan 0.000 0.568 242 L N 4.646 125.830 121.223 -0.065 0.000 2.337 242 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 242 L C -0.969 175.846 176.870 -0.092 0.000 1.018 242 L CA -0.371 54.414 54.840 -0.092 0.000 0.876 242 L CB 0.675 42.732 42.059 -0.003 0.000 1.236 242 L HN 0.583 nan 8.230 nan 0.000 0.436 243 R N 3.792 124.179 120.500 -0.188 0.000 2.778 243 R HA 0.725 5.065 4.340 -0.000 0.000 0.277 243 R C -1.798 174.464 176.300 -0.064 0.000 0.977 243 R CA -0.752 55.284 56.100 -0.106 0.000 0.950 243 R CB 1.993 32.236 30.300 -0.095 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.946 124.189 121.223 0.033 0.000 2.376 244 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 244 L C -1.168 175.721 176.870 0.032 0.000 0.987 244 L CA -0.237 54.664 54.840 0.102 0.000 0.828 244 L CB 1.778 43.919 42.059 0.136 0.000 1.249 244 L HN 0.569 nan 8.230 nan 0.000 0.409 245 K N 5.987 126.399 120.400 0.021 0.000 2.334 245 K HA 0.526 4.846 4.320 -0.000 0.000 0.265 245 K C -1.090 175.484 176.600 -0.043 0.000 1.039 245 K CA -0.471 55.809 56.287 -0.011 0.000 0.920 245 K CB 1.165 33.658 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.303 122.841 120.570 -0.054 0.000 2.321 246 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 246 I C -0.298 175.774 176.117 -0.075 0.000 0.998 246 I CA -0.466 60.776 61.300 -0.097 0.000 1.227 246 I CB 1.193 39.140 38.000 -0.089 0.000 1.368 246 I HN 0.336 nan 8.210 nan 0.000 0.466 247 D N 4.647 124.991 120.400 -0.093 0.000 2.443 247 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 247 D C -0.226 176.045 176.300 -0.049 0.000 1.097 247 D CA 0.184 54.151 54.000 -0.056 0.000 0.865 247 D CB 1.238 42.010 40.800 -0.046 0.000 1.034 247 D HN 0.361 nan 8.370 nan 0.000 0.511 248 S N 0.276 115.959 115.700 -0.030 0.000 2.722 248 S HA 0.558 5.028 4.470 -0.000 0.000 0.292 248 S C 1.066 175.664 174.600 -0.003 0.000 1.135 248 S CA -0.499 57.692 58.200 -0.015 0.000 1.003 248 S CB 0.991 64.186 63.200 -0.008 0.000 1.067 248 S HN 0.471 nan 8.310 nan 0.000 0.546 249 T N -0.349 114.207 114.554 0.004 0.000 3.043 249 T HA 0.462 4.812 4.350 -0.000 0.000 0.272 249 T C 0.199 174.905 174.700 0.010 0.000 0.990 249 T CA -0.170 61.935 62.100 0.008 0.000 0.897 249 T CB -0.130 68.745 68.868 0.011 0.000 1.111 249 T HN 0.435 nan 8.240 nan 0.000 0.529 250 M N 1.246 120.853 119.600 0.012 0.000 2.644 250 M HA 0.435 4.915 4.480 -0.000 0.000 0.304 250 M C -1.500 174.810 176.300 0.016 0.000 1.215 250 M CA -0.709 54.600 55.300 0.015 0.000 0.871 250 M CB 2.675 35.286 32.600 0.019 0.000 1.740 250 M HN -0.082 nan 8.290 nan 0.000 0.464 251 D N 3.064 123.475 120.400 0.018 0.000 2.485 251 D HA 0.212 4.852 4.640 -0.000 0.000 0.229 251 D C -1.092 175.224 176.300 0.026 0.000 1.101 251 D CA 0.213 54.225 54.000 0.020 0.000 0.906 251 D CB 0.708 41.518 40.800 0.017 0.000 1.019 251 D HN 0.611 nan 8.370 nan 0.000 0.516 252 E N 1.689 121.909 120.200 0.032 0.000 2.459 252 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 252 E C -1.175 175.459 176.600 0.057 0.000 0.987 252 E CA -0.916 55.510 56.400 0.043 0.000 0.828 252 E CB 1.626 31.352 29.700 0.043 0.000 1.428 252 E HN 0.127 nan 8.360 nan 0.000 0.457 253 Q N 0.979 120.825 119.800 0.077 0.000 2.314 253 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 253 Q C -1.369 174.710 176.000 0.131 0.000 0.951 253 Q CA -0.544 55.327 55.803 0.113 0.000 0.909 253 Q CB 1.434 30.255 28.738 0.138 0.000 1.236 253 Q HN 0.584 nan 8.270 nan 0.000 0.444 254 A N 3.896 126.782 122.820 0.111 0.000 2.303 254 A HA 0.335 4.655 4.320 -0.000 0.000 0.317 254 A C -0.730 176.871 177.584 0.027 0.000 1.149 254 A CA -0.575 51.505 52.037 0.072 0.000 0.822 254 A CB 1.055 20.081 19.000 0.044 0.000 1.131 254 A HN 0.866 nan 8.150 nan 0.000 0.493 255 E N 2.413 122.569 120.200 -0.072 0.000 2.055 255 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 255 E C -0.998 175.490 176.600 -0.187 0.000 0.949 255 E CA -0.550 55.637 56.400 -0.355 0.000 0.775 255 E CB 0.405 29.864 29.700 -0.401 0.000 1.097 255 E HN 0.483 nan 8.360 nan 0.000 0.404 256 I N 6.210 126.703 120.570 -0.128 0.000 2.312 256 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 256 I C 0.069 176.242 176.117 0.093 0.000 1.031 256 I CA -0.662 60.656 61.300 0.030 0.000 1.293 256 I CB 0.444 38.497 38.000 0.088 0.000 1.403 256 I HN 0.510 nan 8.210 nan 0.000 0.484 257 I N 7.743 128.367 120.570 0.091 0.000 2.315 257 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 257 I C 0.134 176.349 176.117 0.162 0.000 1.006 257 I CA -0.653 60.717 61.300 0.116 0.000 1.265 257 I CB 1.445 39.503 38.000 0.096 0.000 1.387 257 I HN 0.079 nan 8.210 nan 0.000 0.475 258 V N 6.493 126.517 119.914 0.183 0.000 2.378 258 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 258 V C 0.228 176.311 176.094 -0.019 0.000 1.016 258 V CA -0.797 61.518 62.300 0.025 0.000 0.840 258 V CB 1.613 33.429 31.823 -0.012 0.000 0.994 258 V HN 0.623 nan 8.190 nan 0.000 0.431 259 E N 4.508 124.677 120.200 -0.053 0.000 1.963 259 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 259 E C -1.139 175.466 176.600 0.007 0.000 1.061 259 E CA -0.214 56.214 56.400 0.048 0.000 0.847 259 E CB 0.642 30.406 29.700 0.106 0.000 1.083 259 E HN 0.601 nan 8.360 nan 0.000 0.402 260 Y N 1.823 122.239 120.300 0.193 0.000 2.295 260 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 260 Y C 0.637 176.642 175.900 0.175 0.000 1.311 260 Y CA -0.225 57.988 58.100 0.189 0.000 1.430 260 Y CB 0.908 39.514 38.460 0.243 0.000 1.339 260 Y HN 0.284 nan 8.280 nan 0.000 0.552 261 M N 0.370 120.157 119.600 0.311 0.000 2.413 261 M HA 0.623 5.103 4.480 -0.000 0.000 0.287 261 M C -0.580 175.415 176.300 -0.508 0.000 1.186 261 M CA -0.533 54.733 55.300 -0.058 0.000 0.927 261 M CB 2.973 35.677 32.600 0.173 0.000 1.715 261 M HN 0.798 nan 8.290 nan 0.000 0.478 262 G N 0.577 108.564 108.800 -1.356 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 -1.921 172.380 174.900 -0.997 0.000 1.448 262 G CA -0.876 43.304 45.100 -1.533 0.000 0.838 262 G HN 0.527 nan 8.290 nan 0.000 0.579 263 V N 0.977 120.599 119.914 -0.487 0.000 2.446 263 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 263 V C 0.444 176.518 176.094 -0.033 0.000 1.030 263 V CA -0.018 62.240 62.300 -0.068 0.000 1.033 263 V CB 0.570 32.436 31.823 0.071 0.000 0.993 263 V HN 0.668 nan 8.190 nan 0.000 0.477 264 W N 5.438 126.699 121.300 -0.065 0.000 2.295 264 W HA 0.280 4.940 4.660 -0.000 0.000 0.335 264 W C 0.678 177.217 176.519 0.033 0.000 1.351 264 W CA 0.766 58.119 57.345 0.012 0.000 1.273 264 W CB 0.638 30.108 29.460 0.017 0.000 1.214 264 W HN 0.602 nan 8.180 nan 0.000 0.563 265 S N 5.180 120.410 115.700 -0.783 0.000 2.536 265 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 265 S C 0.907 174.759 174.600 -1.245 0.000 1.101 265 S CA -0.839 56.923 58.200 -0.729 0.000 0.950 265 S CB 1.424 64.442 63.200 -0.302 0.000 1.056 265 S HN 0.733 nan 8.310 nan 0.000 0.481 266 R N 2.492 122.469 120.500 -0.871 0.000 2.139 266 R HA -0.018 4.322 4.340 -0.000 0.000 0.243 266 R C 0.289 176.370 176.300 -0.366 0.000 1.145 266 R CA 1.876 57.638 56.100 -0.564 0.000 0.976 266 R CB -0.106 30.079 30.300 -0.191 0.000 0.866 266 R HN 0.670 nan 8.270 nan 0.000 0.449 267 N N -0.618 117.904 118.700 -0.297 0.000 2.416 267 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 267 N C -0.221 175.201 175.510 -0.147 0.000 1.294 267 N CA 0.171 53.117 53.050 -0.174 0.000 0.891 267 N CB 1.695 40.121 38.487 -0.102 0.000 1.238 267 N HN 0.162 nan 8.380 nan 0.000 0.508 268 G N 0.034 108.707 108.800 -0.211 0.000 2.795 268 G HA2 0.431 4.391 3.960 -0.000 0.000 0.267 268 G HA3 0.431 4.391 3.960 -0.000 0.000 0.267 268 G C -0.309 174.554 174.900 -0.062 0.000 1.362 268 G CA -0.507 44.551 45.100 -0.070 0.000 1.048 268 G HN 0.028 nan 8.290 nan 0.000 0.547 269 F N 0.000 119.806 119.950 -0.240 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.766 58.000 -0.390 0.000 1.383 269 F CB 0.000 38.435 39.000 -0.942 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574