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_C 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 0.742 121.222 120.500 -0.032 0.000 2.549 2 R HA 0.755 5.095 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 -0.514 55.599 56.100 0.022 0.000 1.115 2 R CB 1.525 31.914 30.300 0.148 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.978 116.732 115.700 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 0.942 64.167 63.200 0.041 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.614 122.564 119.950 0.000 0.000 2.361 4 F HA 0.618 5.145 4.527 0.000 0.000 0.364 4 F C -0.439 175.369 175.800 0.014 0.000 1.120 4 F CA -1.762 56.246 58.000 0.012 0.000 1.102 4 F CB 0.905 39.913 39.000 0.014 0.000 1.183 4 F HN 0.390 nan 8.300 nan 0.000 0.476 5 L N 3.699 125.032 121.223 0.183 0.000 2.346 5 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 5 L C 0.053 176.974 176.870 0.086 0.000 1.007 5 L CA -0.638 54.270 54.840 0.114 0.000 0.818 5 L CB 1.520 43.633 42.059 0.090 0.000 1.284 5 L HN 0.329 nan 8.230 nan 0.000 0.424 6 N N 2.782 121.524 118.700 0.069 0.000 2.482 6 N HA 0.176 4.916 4.740 -0.000 0.000 0.242 6 N C -0.415 175.124 175.510 0.050 0.000 1.100 6 N CA -0.538 52.543 53.050 0.051 0.000 0.946 6 N CB 0.585 39.098 38.487 0.043 0.000 1.227 6 N HN 0.326 nan 8.380 nan 0.000 0.508 7 L N 2.319 123.573 121.223 0.052 0.000 2.516 7 L HA -0.068 4.272 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 0.483 55.354 54.840 0.051 0.000 0.844 7 L CB -0.032 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 0.419 119.139 118.700 0.034 0.000 2.374 8 N HA -0.063 4.677 4.740 -0.000 0.000 0.241 8 N C 0.052 175.577 175.510 0.025 0.000 1.262 8 N CA 0.049 53.115 53.050 0.026 0.000 0.880 8 N CB 0.254 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 1.108 116.822 115.700 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 -0.152 63.061 63.200 0.022 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.331 126.927 120.570 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 0.042 118.737 118.700 -0.007 0.000 2.671 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.261 12 N C -0.831 174.678 175.510 -0.001 0.000 1.053 12 N CA 0.457 53.501 53.050 -0.010 0.000 0.732 12 N CB -1.758 36.713 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 0.026 0.000 2.338 13 V HA 0.621 4.741 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 62.361 62.300 0.058 0.000 0.951 13 V CB 0.690 32.567 31.823 0.090 0.000 1.102 13 V HN 0.607 nan 8.190 nan 0.000 0.489 14 A N 4.352 127.197 122.820 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 -0.130 122.709 122.820 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 1.983 110.796 108.800 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 0.217 175.117 174.900 0.000 0.000 0.975 16 G CA 0.486 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 0.693 116.333 115.700 -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 -0.171 62.960 63.200 -0.115 0.000 0.973 18 S HN 0.478 nan 8.310 nan 0.000 0.468 19 C N 1.877 120.867 119.300 -0.517 0.000 2.354 19 C HA 0.937 5.397 4.460 -0.000 0.000 0.381 19 C C 0.695 175.225 174.990 -0.767 0.000 1.240 19 C CA -0.748 57.907 59.018 -0.604 0.000 2.089 19 C CB 1.379 28.781 27.740 -0.563 0.000 2.234 19 C HN 0.689 nan 8.230 nan 0.000 0.544 20 S N -0.507 114.928 115.700 -0.441 0.000 2.533 20 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 20 S C -1.511 173.055 174.600 -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 4.284 124.870 120.570 0.027 0.000 2.361 21 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 21 I C -0.080 175.995 176.117 -0.070 0.000 1.075 21 I CA -0.465 60.839 61.300 0.007 0.000 1.205 21 I CB 0.814 38.821 38.000 0.012 0.000 1.406 21 I HN 0.445 nan 8.210 nan 0.000 0.481 22 K N 7.247 127.610 120.400 -0.062 0.000 2.349 22 K HA 0.394 4.714 4.320 -0.000 0.000 0.289 22 K C -0.639 175.908 176.600 -0.089 0.000 1.064 22 K CA -0.270 55.971 56.287 -0.076 0.000 0.947 22 K CB 0.839 33.309 32.500 -0.050 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.502 126.637 121.223 -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 -0.170 0.000 0.806 23 L CB 0.667 42.408 42.059 -0.529 0.000 1.175 23 L HN 0.282 nan 8.230 nan 0.000 0.431 24 P HA 0.160 nan 4.420 nan 0.000 0.271 24 P C -0.499 176.877 177.300 0.127 0.000 1.220 24 P CA -0.143 63.012 63.100 0.092 0.000 0.768 24 P CB 0.592 32.351 31.700 0.097 0.000 0.848 25 I N 2.133 122.737 120.570 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 0.227 175.092 174.900 -0.060 0.000 1.177 26 G CA -0.510 44.574 45.100 -0.027 0.000 0.906 26 G HN 0.458 nan 8.290 nan 0.000 0.416 27 Q N 0.230 119.961 119.800 -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 -0.230 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 -1.141 173.391 174.700 -0.281 0.000 0.991 28 T CA -0.337 61.651 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 2.284 122.525 120.300 -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 57.465 58.100 -0.062 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 0.760 57.322 56.400 0.270 0.000 0.813 30 E CB 0.460 30.263 29.700 0.171 0.000 0.768 30 E HN 0.251 nan 8.360 nan 0.000 0.457 31 V N 1.194 121.260 119.914 0.252 0.000 2.932 31 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 31 V C -0.917 175.249 176.094 0.120 0.000 1.147 31 V CA -0.685 61.676 62.300 0.101 0.000 0.951 31 V CB 2.425 34.173 31.823 -0.125 0.000 1.031 31 V HN 0.063 nan 8.190 nan 0.000 0.426 32 I N 2.899 123.523 120.570 0.089 0.000 2.439 32 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 32 I C -1.061 175.093 176.117 0.062 0.000 1.023 32 I CA -0.375 60.982 61.300 0.096 0.000 1.100 32 I CB 1.739 39.798 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 -0.006 0.000 2.347 33 D HA 0.245 4.885 4.640 -0.000 0.000 0.235 33 D C -0.457 175.858 176.300 0.025 0.000 1.149 33 D CA -0.283 53.705 54.000 -0.020 0.000 0.850 33 D CB 2.230 42.986 40.800 -0.072 0.000 1.061 33 D HN 0.167 nan 8.370 nan 0.000 0.487 34 L N 2.959 124.223 121.223 0.067 0.000 2.262 34 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 34 L C 0.002 176.916 176.870 0.072 0.000 1.035 34 L CA -0.480 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 0.345 120.616 120.300 -0.048 0.000 2.545 36 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 36 Y C -1.159 174.723 175.900 -0.031 0.000 1.002 36 Y CA -1.016 57.057 58.100 -0.045 0.000 1.039 36 Y CB 1.934 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 0.973 64.165 63.200 -0.013 0.000 1.113 37 S HN 2.416 nan 8.310 nan 0.000 0.458 38 G N -0.301 108.545 108.800 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 0.069 175.010 174.900 0.067 0.000 0.981 38 G CA 0.393 45.529 45.100 0.060 0.000 0.670 38 G HN 1.911 nan 8.290 nan 0.000 0.528 39 V N -0.206 119.765 119.914 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 0.559 62.894 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 -2.066 172.488 174.700 -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 70.505 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 1.462 178.622 177.300 -0.233 0.000 1.148 41 P CA 0.895 63.733 63.100 -0.437 0.000 0.822 41 P CB -0.071 31.395 31.700 -0.390 0.000 0.784 42 S N -0.959 114.654 115.700 -0.145 0.000 2.515 42 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 42 S C 1.697 176.264 174.600 -0.055 0.000 0.987 42 S CA 0.724 58.877 58.200 -0.078 0.000 0.936 42 S CB -0.614 62.557 63.200 -0.048 0.000 0.766 42 S HN 0.318 nan 8.310 nan 0.000 0.528 43 Q N 0.155 119.913 119.800 -0.069 0.000 2.403 43 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 43 Q C -0.362 175.628 176.000 -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 2.555 123.090 120.570 -0.058 0.000 2.316 44 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 44 I C -0.278 175.852 176.117 0.021 0.000 1.107 44 I CA 0.019 61.304 61.300 -0.025 0.000 1.219 44 I CB 0.342 38.229 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 0.318 176.997 176.600 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 33.166 32.500 0.063 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.242 118.529 118.700 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 -1.479 37.059 38.487 0.085 0.000 0.898 46 N HN 0.243 nan 8.380 nan 0.000 0.548 47 V N 1.212 121.258 119.914 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 -0.019 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 0.224 nan 8.190 nan 0.000 0.475 48 R N 3.401 124.041 120.500 0.234 0.000 2.561 48 R HA 0.651 4.991 4.340 -0.000 0.000 0.297 48 R C -1.424 174.969 176.300 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 0.162 0.000 2.333 49 V HA 0.216 4.336 4.120 -0.000 0.000 0.274 49 V C -0.154 175.974 176.094 0.056 0.000 1.028 49 V CA -0.395 61.972 62.300 0.112 0.000 0.851 49 V CB 1.115 33.062 31.823 0.207 0.000 1.000 49 V HN 0.727 nan 8.190 nan 0.000 0.456 50 E N 5.629 125.832 120.200 0.004 0.000 2.187 50 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 50 E C -1.216 175.349 176.600 -0.058 0.000 0.896 50 E CA -0.688 55.712 56.400 0.000 0.000 0.766 50 E CB 2.537 32.242 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 -0.546 54.191 54.840 -0.173 0.000 0.836 51 L CB 0.877 42.536 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 0.351 175.286 174.900 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 -0.063 120.505 120.500 0.114 0.000 2.404 54 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 54 R C 0.157 176.522 176.300 0.109 0.000 1.025 54 R CA -0.834 55.332 56.100 0.111 0.000 0.991 54 R CB 1.526 31.924 30.300 0.163 0.000 1.053 54 R HN 0.264 nan 8.270 nan 0.000 0.479 55 L N 3.194 124.440 121.223 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 0.018 0.000 0.855 55 L CB 0.715 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 3.245 124.518 121.223 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 0.745 55.664 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 -1.294 114.473 115.700 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 65.170 63.200 0.166 0.000 1.077 57 S HN 0.329 nan 8.310 nan 0.000 0.485 58 T N 1.754 116.229 114.554 -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 69.389 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 0.046 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 2.200 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 0.837 121.329 120.400 0.153 0.000 2.074 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 60 K C 0.539 177.209 176.600 0.117 0.000 1.048 60 K CA 1.833 58.203 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 -3.603 111.012 114.554 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 1.095 69.964 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 2.133 178.842 176.870 -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 -0.579 118.017 118.700 -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 1.237 54.204 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 -0.434 119.935 120.400 -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 41.067 40.800 0.166 0.000 0.947 64 D HN 0.278 nan 8.370 nan 0.000 0.494 65 L N 0.734 121.824 121.223 -0.222 0.000 2.179 65 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 65 L C 2.024 178.726 176.870 -0.281 0.000 1.096 65 L CA 0.976 55.545 54.840 -0.452 0.000 0.779 65 L CB -0.168 41.300 42.059 -0.984 0.000 0.922 65 L HN -0.089 nan 8.230 nan 0.000 0.443 66 I N -1.047 119.388 120.570 -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 1.151 62.361 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 0.252 121.411 121.223 -0.106 0.000 2.156 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 67 L C 2.556 179.350 176.870 -0.125 0.000 1.095 67 L CA 1.134 55.912 54.840 -0.105 0.000 0.770 67 L CB -0.570 41.429 42.059 -0.101 0.000 0.914 67 L HN 0.312 nan 8.230 nan 0.000 0.439 68 E N 0.642 120.779 120.200 -0.105 0.000 2.077 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 1.810 178.390 176.600 -0.033 0.000 0.989 68 E CA 1.407 57.758 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 1.774 177.251 175.510 -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 37.905 38.487 -0.056 0.000 0.986 69 N HN 0.170 nan 8.380 nan 0.000 0.428 70 T N 0.993 115.503 114.554 -0.074 0.000 2.788 70 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 70 T C 1.944 176.586 174.700 -0.098 0.000 1.044 70 T CA 0.808 62.862 62.100 -0.075 0.000 1.139 70 T CB 0.039 68.862 68.868 -0.074 0.000 0.867 70 T HN 0.241 nan 8.240 nan 0.000 0.454 71 R N 0.187 120.595 120.500 -0.153 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 1.297 57.254 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 0.936 121.330 120.400 -0.009 0.000 3.117 73 K HA -0.174 4.146 4.320 -0.000 0.000 0.269 73 K C -0.078 176.502 176.600 -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 2.366 122.751 120.400 -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 56.835 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 4.243 124.809 120.570 -0.008 0.000 2.404 76 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 76 I C -0.269 175.841 176.117 -0.012 0.000 0.992 76 I CA -0.817 60.477 61.300 -0.009 0.000 1.149 76 I CB 1.362 39.351 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 0.729 5.049 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 1.132 178.594 177.584 -0.203 0.000 1.083 78 A CA 0.930 52.928 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 1.338 nan 8.150 nan 0.000 0.496 79 G N 0.656 109.184 108.800 -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 0.018 174.361 174.900 -0.928 0.000 0.986 79 G CA 0.131 44.695 45.100 -0.894 0.000 0.643 79 G HN 1.794 nan 8.290 nan 0.000 0.522 80 V N -0.651 118.979 119.914 -0.473 0.000 2.932 80 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 80 V C -0.649 175.482 176.094 0.061 0.000 1.147 80 V CA -0.587 61.620 62.300 -0.155 0.000 0.951 80 V CB 2.095 33.846 31.823 -0.120 0.000 1.031 80 V HN 0.873 nan 8.190 nan 0.000 0.426 81 V N 2.789 122.755 119.914 0.088 0.000 2.623 81 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 81 V C -0.312 175.707 176.094 -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 5.963 121.555 115.700 -0.180 0.000 2.565 82 S HA 0.673 5.143 4.470 -0.000 0.000 0.290 82 S C -0.819 173.541 174.600 -0.400 0.000 1.150 82 S CA -0.271 57.785 58.200 -0.240 0.000 1.058 82 S CB 1.398 64.389 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 0.897 176.274 175.800 -0.706 0.000 1.109 83 F CA -0.491 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 0.451 175.657 175.328 -0.203 0.000 1.323 84 H CA 0.093 56.020 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 1.203 121.269 119.950 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 0.034 39.145 39.000 0.184 0.000 1.030 85 F HN 0.178 nan 8.300 nan 0.000 0.487 86 V N 2.456 122.594 119.914 0.374 0.000 2.508 86 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 86 V C 0.280 176.475 176.094 0.168 0.000 1.041 86 V CA -0.440 62.039 62.300 0.298 0.000 1.016 86 V CB 0.595 32.563 31.823 0.242 0.000 0.984 86 V HN 0.128 nan 8.190 nan 0.000 0.478 87 R N 6.568 127.112 120.500 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 -0.088 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 -0.121 nan 4.420 nan 0.000 0.222 88 P C 0.131 177.388 177.300 -0.070 0.000 1.147 88 P CA 1.006 64.073 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 -1.775 118.343 120.200 -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 56.617 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 1.466 121.037 119.600 -0.049 0.000 2.249 90 M HA 0.107 4.587 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 1.442 121.867 120.400 0.041 0.000 2.378 91 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 91 K C -0.021 176.611 176.600 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 34.697 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 0.558 175.497 174.900 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 1.141 121.108 119.914 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 1.094 63.441 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 -0.486 118.239 118.700 0.042 0.000 2.170 94 N HA 0.320 5.060 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 1.845 40.318 38.487 -0.022 0.000 1.083 94 N HN 0.555 nan 8.380 nan 0.000 0.520 95 V N -2.963 116.969 119.914 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 0.087 nan 8.190 nan 0.000 0.441 96 T N -1.465 113.103 114.554 0.024 0.000 2.860 96 T HA 0.211 4.561 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 0.512 62.628 62.100 0.027 0.000 1.071 96 T CB 0.593 69.476 68.868 0.024 0.000 0.985 96 T HN 0.768 nan 8.240 nan 0.000 0.537 97 D N 0.475 120.897 120.400 0.037 0.000 2.123 97 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 97 D C 2.088 178.419 176.300 0.052 0.000 0.992 97 D CA 0.946 54.972 54.000 0.044 0.000 0.833 97 D CB -0.325 40.498 40.800 0.039 0.000 0.954 97 D HN 0.498 nan 8.370 nan 0.000 0.455 98 L N 0.243 121.494 121.223 0.048 0.000 2.042 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 98 L C 2.444 179.350 176.870 0.061 0.000 1.076 98 L CA 0.746 55.619 54.840 0.055 0.000 0.749 98 L CB -0.267 41.820 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 1.622 63.943 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 28.585 28.738 0.067 0.000 0.911 100 Q HN 0.743 nan 8.270 nan 0.000 0.438 101 Q N -0.931 118.978 119.800 0.181 0.000 2.089 101 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 101 Q C 1.984 178.154 176.000 0.282 0.000 0.963 101 Q CA 1.009 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 0.234 120.845 120.500 0.184 0.000 2.237 102 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 102 R C 1.961 178.356 176.300 0.159 0.000 1.080 102 R CA 0.844 57.043 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 -0.258 119.822 119.950 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 -0.547 57.619 58.000 0.277 0.000 1.359 104 F CB -0.432 38.728 39.000 0.266 0.000 1.097 104 F HN -0.079 nan 8.300 nan 0.000 0.577 105 A N 0.898 123.914 122.820 0.326 0.000 2.520 105 A HA 0.168 4.488 4.320 -0.000 0.000 0.235 105 A C -0.066 177.594 177.584 0.125 0.000 1.065 105 A CA -0.346 51.842 52.037 0.250 0.000 0.764 105 A CB 0.009 19.109 19.000 0.168 0.000 1.002 105 A HN 0.237 nan 8.150 nan 0.000 0.502 106 L N 3.345 124.554 121.223 -0.024 0.000 2.404 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 106 L C 0.855 177.652 176.870 -0.123 0.000 1.184 106 L CA 0.384 55.074 54.840 -0.250 0.000 1.013 106 L CB -0.393 41.142 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 0.677 175.522 174.900 -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 -1.516 113.002 114.554 -0.060 0.000 3.040 108 T HA 0.161 4.511 4.350 -0.000 0.000 0.266 108 T C 0.696 175.366 174.700 -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 2.487 122.382 119.914 -0.031 0.000 2.557 109 V HA 0.410 4.530 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 1.617 63.912 62.300 -0.009 0.000 1.137 109 V CB -0.177 31.645 31.823 -0.001 0.000 0.917 109 V HN 0.923 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 0.135 175.064 174.900 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 0.508 121.735 121.223 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 0.512 55.343 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 -1.332 113.228 114.554 0.010 0.000 3.018 112 T HA 0.058 4.408 4.350 -0.000 0.000 0.246 112 T C 0.289 174.985 174.700 -0.007 0.000 1.026 112 T CA 0.517 62.624 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 -0.986 113.554 114.554 -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 1.407 70.259 68.868 -0.027 0.000 1.159 113 T HN 0.024 nan 8.240 nan 0.000 0.469 114 C N 2.828 122.063 119.300 -0.108 0.000 2.383 114 C HA 0.769 5.229 4.460 -0.000 0.000 0.330 114 C C -0.457 174.435 174.990 -0.163 0.000 1.168 114 C CA -0.090 58.826 59.018 -0.170 0.000 1.374 114 C CB -0.113 27.500 27.740 -0.212 0.000 2.014 114 C HN 1.078 nan 8.230 nan 0.000 0.439 115 E N 3.240 123.357 120.200 -0.139 0.000 2.343 115 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 115 E C -1.202 175.342 176.600 -0.095 0.000 0.895 115 E CA -0.579 55.755 56.400 -0.110 0.000 0.767 115 E CB 1.832 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 3.326 123.851 120.570 -0.074 0.000 2.595 116 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 116 I C -0.655 175.533 176.117 0.118 0.000 1.092 116 I CA -0.430 60.855 61.300 -0.024 0.000 1.145 116 I CB 0.986 38.875 38.000 -0.185 0.000 1.276 116 I HN 0.200 nan 8.210 nan 0.000 0.497 117 K N 5.755 126.213 120.400 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 33.701 32.500 -0.023 0.000 1.021 117 K HN 0.407 nan 8.250 nan 0.000 0.463 118 F N -2.037 117.922 119.950 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 1.153 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 2.540 123.055 120.400 0.192 0.000 2.375 119 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 119 D C -0.352 176.056 176.300 0.180 0.000 1.061 119 D CA -0.105 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 1.268 121.918 120.570 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 -0.653 60.727 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 1.525 121.736 120.200 0.018 0.000 2.204 122 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 122 E C 1.497 178.106 176.600 0.014 0.000 0.989 122 E CA 0.748 57.157 56.400 0.015 0.000 0.824 122 E CB -0.016 29.690 29.700 0.009 0.000 0.756 122 E HN 0.561 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 0.248 4.568 4.320 -0.000 0.000 0.211 123 A C 1.112 178.706 177.584 0.015 0.000 1.158 123 A CA 0.535 52.579 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 0.035 122.867 122.820 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 52.583 52.037 0.025 0.000 0.761 124 A CB -0.243 18.778 19.000 0.035 0.000 0.986 124 A HN 1.180 nan 8.150 nan 0.000 0.510 125 A N 3.124 125.959 122.820 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 1.830 53.881 52.037 0.023 0.000 0.630 125 A CB -0.562 18.452 19.000 0.024 0.000 0.839 125 A HN 2.099 nan 8.150 nan 0.000 0.447 126 G N -0.640 108.179 108.800 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 0.738 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 3.124 123.570 120.400 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 -0.485 176.427 176.870 0.071 0.000 0.986 129 L CA -0.666 54.226 54.840 0.088 0.000 0.820 129 L CB 2.169 44.294 42.059 0.110 0.000 1.303 129 L HN 0.631 nan 8.230 nan 0.000 0.411 130 S N 1.178 116.909 115.700 0.050 0.000 2.588 130 S HA 0.983 5.453 4.470 -0.000 0.000 0.275 130 S C -0.943 173.676 174.600 0.032 0.000 1.130 130 S CA -0.711 57.513 58.200 0.039 0.000 0.855 130 S CB 2.364 65.578 63.200 0.023 0.000 1.116 130 S HN 0.834 nan 8.310 nan 0.000 0.472 131 A N 1.042 123.879 122.820 0.028 0.000 2.475 131 A HA 0.857 5.177 4.320 -0.000 0.000 0.301 131 A C -1.157 176.439 177.584 0.020 0.000 1.059 131 A CA -0.800 51.250 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 0.857 nan 8.150 nan 0.000 0.408 132 I N 1.040 121.617 120.570 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 5.629 128.477 122.820 0.047 0.000 2.331 133 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 133 A C -0.822 176.774 177.584 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 2.329 122.108 119.800 -0.034 0.000 2.465 134 Q HA 0.293 4.633 4.340 -0.000 0.000 0.237 134 Q C -0.660 175.377 176.000 0.062 0.000 1.051 134 Q CA -0.084 55.660 55.803 -0.099 0.000 0.874 134 Q CB 1.063 29.629 28.738 -0.286 0.000 1.207 134 Q HN 0.669 nan 8.270 nan 0.000 0.508 135 K N 0.620 121.064 120.400 0.073 0.000 2.211 135 K HA 0.672 4.992 4.320 -0.000 0.000 0.237 135 K C -0.097 176.506 176.600 0.006 0.000 1.002 135 K CA -0.681 55.574 56.287 -0.053 0.000 0.885 135 K CB 1.528 33.883 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 0.295 4.765 4.470 -0.000 0.000 0.280 136 S C -0.535 174.033 174.600 -0.054 0.000 1.174 136 S CA -1.025 57.163 58.200 -0.019 0.000 0.823 136 S CB 1.073 64.284 63.200 0.019 0.000 1.162 136 S HN 0.335 nan 8.310 nan 0.000 0.487 137 V N 1.595 121.490 119.914 -0.031 0.000 2.843 137 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 137 V C 1.293 177.361 176.094 -0.044 0.000 1.120 137 V CA 1.114 63.393 62.300 -0.035 0.000 1.254 137 V CB 0.023 31.834 31.823 -0.018 0.000 0.901 137 V HN 1.230 nan 8.190 nan 0.000 0.503 138 G N 4.702 113.472 108.800 -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 0.069 174.768 174.700 -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 1.461 124.294 122.820 0.021 0.000 2.386 140 A HA 0.598 4.918 4.320 -0.000 0.000 0.246 140 A C -1.284 176.316 177.584 0.027 0.000 1.089 140 A CA -1.273 50.786 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 1.171 178.516 177.300 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 31.552 31.700 -0.157 0.000 0.790 142 S N -2.578 113.219 115.700 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 61.523 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 -0.773 175.731 176.519 -0.026 0.000 1.436 143 W CA -0.163 57.121 57.345 -0.101 0.000 1.315 143 W CB -0.146 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 4.539 125.626 121.223 -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 2.114 44.253 42.059 0.133 0.000 1.370 144 L HN 0.111 nan 8.230 nan 0.000 0.416 145 T N 2.614 117.362 114.554 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 0.210 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 3.417 123.187 119.600 0.284 0.000 2.065 146 M HA 0.329 4.809 4.480 -0.000 0.000 0.332 146 M C 0.229 176.703 176.300 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 2.699 123.285 120.500 0.143 0.000 2.296 147 R HA 0.283 4.623 4.340 -0.000 0.000 0.323 147 R C -0.692 175.607 176.300 -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 -0.610 175.515 176.300 -0.291 0.000 0.968 148 R CA -1.212 54.851 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 1.247 119.617 118.700 -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 -0.153 52.597 53.050 -0.500 0.000 0.886 149 N CB 0.701 39.045 38.487 -0.238 0.000 1.185 149 N HN 0.258 nan 8.380 nan 0.000 0.487 150 F N 1.838 121.705 119.950 -0.139 0.000 2.591 150 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 150 F C -0.852 174.800 175.800 -0.246 0.000 1.098 150 F CA -0.676 57.297 58.000 -0.045 0.000 0.937 150 F CB 1.265 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 2.871 122.952 119.950 0.217 0.000 2.449 151 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 151 F C -0.178 175.694 175.800 0.119 0.000 1.127 151 F CA -0.788 57.292 58.000 0.133 0.000 0.975 151 F CB 1.649 40.698 39.000 0.082 0.000 1.146 151 F HN 0.178 nan 8.300 nan 0.000 0.444 152 K N 2.432 122.964 120.400 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 35.314 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 -1.147 174.884 176.000 0.050 0.000 0.932 153 Q CA -0.090 55.756 55.803 0.072 0.000 0.902 153 Q CB 0.752 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 3.684 124.933 121.223 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 -0.872 53.985 54.840 0.028 0.000 0.816 154 L CB 2.045 44.118 42.059 0.024 0.000 1.278 154 L HN 0.804 nan 8.230 nan 0.000 0.431 155 N N 0.525 119.234 118.700 0.014 0.000 2.604 155 N HA 0.279 5.019 4.740 -0.000 0.000 0.297 155 N C -0.828 174.687 175.510 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 39.056 38.487 0.009 0.000 1.166 155 N HN 0.481 nan 8.380 nan 0.000 0.601 156 N N -0.526 118.179 118.700 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 0.523 39.014 38.487 0.007 0.000 1.122 156 N HN 0.782 nan 8.380 nan 0.000 0.507 157 G N 1.317 110.116 108.800 -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 0.504 nan 8.290 nan 0.000 0.477 158 T N 1.530 116.079 114.554 -0.009 0.000 2.794 158 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 158 T C -0.513 174.180 174.700 -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 3.274 117.820 114.554 -0.014 0.000 2.848 159 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 159 T C -0.584 174.111 174.700 -0.009 0.000 0.995 159 T CA -0.902 61.193 62.100 -0.007 0.000 0.970 159 T CB 1.647 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 2.210 122.407 120.200 -0.005 0.000 2.158 160 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 160 E C -0.832 175.768 176.600 -0.001 0.000 0.911 160 E CA -0.658 55.739 56.400 -0.005 0.000 0.767 160 E CB 2.027 31.721 29.700 -0.010 0.000 1.120 160 E HN 0.500 nan 8.360 nan 0.000 0.405 161 I N 2.353 122.924 120.570 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 39.451 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 0.798 178.365 177.584 -0.028 0.000 1.226 162 A CA -0.164 51.860 52.037 -0.022 0.000 0.947 162 A CB -0.073 18.912 19.000 -0.025 0.000 1.079 162 A HN 0.691 nan 8.150 nan 0.000 0.531 163 D N 0.181 120.559 120.400 -0.036 0.000 2.491 163 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 163 D C 0.060 176.306 176.300 -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 0.936 122.085 121.223 -0.122 0.000 2.367 164 L HA 0.260 4.600 4.340 -0.000 0.000 0.275 164 L C -1.869 174.939 176.870 -0.103 0.000 1.129 164 L CA -1.694 53.012 54.840 -0.222 0.000 0.839 164 L CB 0.381 42.331 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 -0.669 176.584 177.300 -0.079 0.000 1.183 165 P CA 0.239 63.319 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 3.342 123.762 120.500 -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 54.542 56.100 -0.117 0.000 1.564 166 R CB 0.542 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 -0.048 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 0.171 62.966 63.100 -0.508 0.000 0.761 167 P CB 0.759 31.642 31.700 -1.361 0.000 0.785 168 V N 3.490 123.401 119.914 -0.005 0.000 2.599 168 V HA 0.257 4.377 4.120 -0.000 0.000 0.300 168 V C 1.823 178.029 176.094 0.186 0.000 1.034 168 V CA 1.654 64.001 62.300 0.078 0.000 1.115 168 V CB -0.180 31.670 31.823 0.045 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.694 112.576 108.800 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 0.769 121.067 120.300 -0.004 0.000 2.289 170 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 170 Y C 1.520 177.460 175.900 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 38.988 38.460 -0.112 0.000 1.378 170 Y HN 0.136 nan 8.280 nan 0.000 0.558 171 R N 0.602 121.262 120.500 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 55.140 56.100 0.199 0.000 0.981 171 R CB 1.965 32.420 30.300 0.258 0.000 1.201 171 R HN 0.541 nan 8.270 nan 0.000 0.484 172 I N 1.306 121.887 120.570 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 61.005 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 0.579 4.899 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 1.258 53.378 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 1.741 121.996 120.570 -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 39.948 38.000 -0.182 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.140 126.181 119.070 -0.048 0.000 2.551 176 H HA 0.465 5.021 4.556 -0.000 0.000 0.321 176 H C -0.645 174.681 175.328 -0.004 0.000 1.028 176 H CA -0.567 55.460 56.048 -0.035 0.000 1.215 176 H CB 1.940 31.669 29.762 -0.056 0.000 1.414 176 H HN 0.397 nan 8.280 nan 0.000 0.480 177 I N 3.923 124.566 120.570 0.121 0.000 2.291 177 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 177 I C 0.466 176.635 176.117 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 0.974 33.476 32.500 0.003 0.000 1.406 178 K HN 0.691 nan 8.250 nan 0.000 0.427 179 A N 0.947 123.797 122.820 0.049 0.000 2.594 179 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 179 A C -0.001 177.611 177.584 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 0.234 123.078 122.820 0.040 0.000 2.195 180 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 180 A C 1.289 178.895 177.584 0.036 0.000 1.165 180 A CA 1.318 53.377 52.037 0.037 0.000 0.806 180 A CB -0.093 18.925 19.000 0.031 0.000 0.847 180 A HN 1.833 nan 8.150 nan 0.000 0.482 181 G N -0.212 108.607 108.800 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 -0.361 174.552 174.900 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 1.164 121.098 119.914 0.032 0.000 2.408 182 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 182 V C 0.392 176.508 176.094 0.036 0.000 1.047 182 V CA -0.265 62.040 62.300 0.009 0.000 0.937 182 V CB 1.426 33.246 31.823 -0.005 0.000 0.999 182 V HN 0.235 nan 8.190 nan 0.000 0.472 183 D N 3.215 123.617 120.400 0.003 0.000 2.269 183 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 183 D C 0.657 176.983 176.300 0.044 0.000 0.962 183 D CA 1.208 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 -0.067 122.721 122.820 -0.054 0.000 2.587 184 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 184 A C -1.279 176.127 177.584 -0.296 0.000 1.087 184 A CA -0.501 51.486 52.037 -0.084 0.000 0.692 184 A CB 1.823 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 0.424 120.122 119.914 -0.361 0.000 3.007 185 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 185 V C -0.540 175.523 176.094 -0.052 0.000 1.120 185 V CA -0.536 61.558 62.300 -0.344 0.000 0.980 185 V CB 2.042 33.416 31.823 -0.749 0.000 1.033 185 V HN 0.999 nan 8.190 nan 0.000 0.429 186 E N 1.930 122.139 120.200 0.015 0.000 2.256 186 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 186 E C -2.254 174.462 176.600 0.193 0.000 0.877 186 E CA -0.540 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 4.176 124.191 119.950 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 0.492 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 31.625 28.738 -0.173 0.000 1.418 188 Q HN 0.716 nan 8.270 nan 0.000 0.411 189 I N 1.793 122.280 120.570 -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 -0.061 0.000 1.083 189 I CB 1.808 39.843 38.000 0.058 0.000 1.223 189 I HN 0.735 nan 8.210 nan 0.000 0.443 190 D N 5.335 125.720 120.400 -0.024 0.000 2.746 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 190 D C 1.126 177.407 176.300 -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 0.594 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 0.496 175.017 174.700 -0.299 0.000 0.958 192 T CA 0.448 62.391 62.100 -0.262 0.000 1.157 192 T CB 1.079 69.734 68.868 -0.355 0.000 0.898 192 T HN 0.345 nan 8.240 nan 0.000 0.536 193 K N 3.307 123.538 120.400 -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 -0.347 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 2.110 123.475 121.300 0.108 0.000 2.467 194 W HA -0.021 4.639 4.660 0.000 0.000 0.275 194 W C 0.543 177.200 176.519 0.231 0.000 1.239 194 W CA 0.036 57.500 57.345 0.198 0.000 1.266 194 W CB 0.450 30.100 29.460 0.317 0.000 1.112 194 W HN 0.164 nan 8.180 nan 0.000 0.576 195 R N 1.208 121.974 120.500 0.443 0.000 2.468 195 R HA 0.125 4.465 4.340 -0.000 0.000 0.302 195 R C -0.894 175.532 176.300 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 1.171 121.656 120.400 0.142 0.000 2.346 196 D HA -0.066 4.574 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 -0.185 53.870 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 2.703 123.965 121.223 0.065 0.000 2.652 197 L HA 0.093 4.433 4.340 -0.000 0.000 0.284 197 L C -0.520 176.395 176.870 0.075 0.000 1.204 197 L CA 0.446 55.318 54.840 0.054 0.000 1.105 197 L CB -0.841 41.234 42.059 0.026 0.000 1.393 197 L HN 0.191 nan 8.230 nan 0.000 0.452 198 L N 4.317 125.613 121.223 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 -0.515 54.418 54.840 0.154 0.000 0.815 198 L CB 0.791 42.964 42.059 0.190 0.000 1.162 198 L HN 0.479 nan 8.230 nan 0.000 0.435 199 K N 2.097 122.579 120.400 0.137 0.000 2.355 199 K HA -0.034 4.286 4.320 -0.000 0.000 0.270 199 K C 1.040 177.760 176.600 0.199 0.000 1.003 199 K CA 0.088 56.457 56.287 0.138 0.000 0.957 199 K CB 0.982 33.530 32.500 0.079 0.000 0.939 199 K HN 0.419 nan 8.250 nan 0.000 0.482 200 K N 2.548 123.095 120.400 0.245 0.000 2.059 200 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 200 K C 1.682 178.321 176.600 0.065 0.000 1.050 200 K CA 1.992 58.410 56.287 0.219 0.000 0.927 200 K CB -0.174 32.449 32.500 0.206 0.000 0.714 200 K HN 0.685 nan 8.250 nan 0.000 0.447 201 A N 1.239 124.098 122.820 0.065 0.000 1.940 201 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 201 A C 1.705 179.325 177.584 0.060 0.000 1.176 201 A CA 2.061 54.124 52.037 0.045 0.000 0.631 201 A CB -0.521 18.495 19.000 0.028 0.000 0.814 201 A HN 0.476 nan 8.150 nan 0.000 0.446 202 D N -0.814 119.625 120.400 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 1.407 55.460 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 0.570 nan 8.370 nan 0.000 0.475 203 N N 0.852 119.574 118.700 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 1.304 54.308 53.050 -0.077 0.000 0.852 203 N CB 0.116 38.423 38.487 -0.299 0.000 0.998 203 N HN -0.120 nan 8.380 nan 0.000 0.424 204 D N -1.097 119.243 120.400 -0.099 0.000 2.219 204 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 204 D C 1.354 177.658 176.300 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 1.069 121.341 120.300 -0.046 0.000 2.220 205 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 205 Y C 1.978 177.876 175.900 -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 -0.100 nan 8.280 nan 0.000 0.522 206 I N -0.353 120.208 120.570 -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 1.121 62.413 61.300 -0.014 0.000 1.385 206 I CB -0.466 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 -0.538 119.600 120.200 -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 0.812 57.137 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 -0.220 119.396 119.800 -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 1.061 56.584 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 -1.497 118.717 120.300 -0.142 0.000 2.681 210 Y HA 0.302 4.852 4.550 -0.000 0.000 0.267 210 Y C 1.070 176.928 175.900 -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 1.753 34.204 32.500 -0.082 0.000 1.039 212 K HN 0.681 nan 8.250 nan 0.000 0.455 213 A N 1.627 124.390 122.820 -0.095 0.000 2.292 213 A HA 0.423 4.743 4.320 -0.000 0.000 0.319 213 A C -0.283 177.244 177.584 -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 4.027 123.895 119.914 -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 0.143 62.397 62.300 -0.076 0.000 1.016 214 V CB 0.435 32.219 31.823 -0.065 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.105 125.287 121.223 -0.069 0.000 2.350 215 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 215 L C 0.166 177.016 176.870 -0.035 0.000 1.099 215 L CA -0.783 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 2.949 123.332 120.400 -0.027 0.000 2.455 216 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 216 D C 0.459 176.760 176.300 0.001 0.000 1.138 216 D CA 0.417 54.410 54.000 -0.011 0.000 0.877 216 D CB 0.215 41.009 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 54.006 53.050 0.030 0.000 0.710 217 N CB -1.263 37.239 38.487 0.025 0.000 0.993 217 N HN 0.344 nan 8.380 nan 0.000 0.547 218 T N 0.273 114.854 114.554 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 2.406 122.708 120.300 0.004 0.000 2.478 219 Y HA 0.437 4.987 4.550 -0.000 0.000 0.329 219 Y C 0.012 175.885 175.900 -0.045 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 7.339 121.790 114.554 -0.172 0.000 2.771 220 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 220 T C 0.004 174.504 174.700 -0.332 0.000 0.954 220 T CA -0.250 61.739 62.100 -0.186 0.000 1.045 220 T CB 0.398 69.224 68.868 -0.071 0.000 0.917 220 T HN 0.510 nan 8.240 nan 0.000 0.484 221 I N 3.442 123.761 120.570 -0.418 0.000 2.442 221 I HA 0.167 4.337 4.170 -0.000 0.000 0.279 221 I C 0.156 175.733 176.117 -0.901 0.000 1.081 221 I CA -0.558 60.385 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 4.820 124.835 120.400 -0.643 0.000 2.339 222 D HA 0.105 4.745 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 0.088 53.782 54.000 -0.510 0.000 0.877 222 D CB 0.773 41.393 40.800 -0.301 0.000 1.111 222 D HN 0.252 nan 8.370 nan 0.000 0.478 223 F N 2.000 121.830 119.950 -0.200 0.000 2.727 223 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 223 F C 1.431 177.146 175.800 -0.142 0.000 1.097 223 F CA 0.086 57.975 58.000 -0.185 0.000 1.330 223 F CB 0.146 39.021 39.000 -0.208 0.000 1.084 223 F HN 0.260 nan 8.300 nan 0.000 0.578 224 M N -0.188 119.407 119.600 -0.010 0.000 3.114 224 M HA 0.183 4.663 4.480 -0.000 0.000 0.386 224 M C 0.931 177.175 176.300 -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 33.106 32.600 0.016 0.000 1.413 224 M HN 0.128 nan 8.290 nan 0.000 0.498 225 L N 0.147 121.240 121.223 -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 56.280 54.840 -0.378 0.000 0.752 225 L CB -0.222 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 -0.860 119.214 120.200 -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 29.933 29.700 0.003 0.000 0.833 226 E HN 0.566 nan 8.360 nan 0.000 0.510 227 G N 2.262 111.059 108.800 -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 -0.063 174.846 174.900 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 5.204 125.058 119.914 -0.100 0.000 2.594 229 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 229 V C 0.864 176.788 176.094 -0.282 0.000 1.069 229 V CA 1.532 63.713 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 -0.672 119.626 120.300 -0.004 0.000 2.502 230 Y HA 0.141 4.691 4.550 -0.000 0.000 0.295 230 Y C 2.207 178.088 175.900 -0.031 0.000 1.193 230 Y CA 0.237 58.322 58.100 -0.025 0.000 1.295 230 Y CB -0.084 38.353 38.460 -0.039 0.000 1.059 230 Y HN 0.299 nan 8.280 nan 0.000 0.514 231 Q N -0.173 119.665 119.800 0.062 0.000 2.384 231 Q HA 0.080 4.420 4.340 -0.000 0.000 0.207 231 Q C 0.977 176.963 176.000 -0.022 0.000 0.904 231 Q CA 0.250 56.064 55.803 0.020 0.000 0.933 231 Q CB -0.021 28.732 28.738 0.024 0.000 1.077 231 Q HN 0.414 nan 8.270 nan 0.000 0.522 232 S N -0.777 114.916 115.700 -0.011 0.000 2.589 232 S HA 0.274 4.744 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 0.979 64.206 63.200 0.044 0.000 0.909 232 S HN -0.042 nan 8.310 nan 0.000 0.555 233 V N 2.457 122.131 119.914 -0.401 0.000 2.446 233 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 233 V C 0.155 176.148 176.094 -0.167 0.000 1.030 233 V CA -0.428 61.614 62.300 -0.430 0.000 1.033 233 V CB 0.137 31.570 31.823 -0.650 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.405 128.559 121.223 -0.115 0.000 2.268 234 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 234 L C 0.231 177.099 176.870 -0.003 0.000 1.064 234 L CA 0.174 55.008 54.840 -0.010 0.000 0.824 234 L CB 0.509 42.574 42.059 0.010 0.000 1.202 234 L HN 0.549 nan 8.230 nan 0.000 0.433 235 L N 5.383 126.628 121.223 0.038 0.000 2.450 235 L HA 0.086 4.426 4.340 -0.000 0.000 0.256 235 L C 0.528 177.420 176.870 0.037 0.000 1.374 235 L CA 0.147 55.009 54.840 0.036 0.000 1.210 235 L CB -0.838 41.255 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 0.980 177.292 176.300 0.020 0.000 1.144 236 D CA 0.089 54.104 54.000 0.025 0.000 0.880 236 D CB 1.237 42.051 40.800 0.022 0.000 1.182 236 D HN 0.463 nan 8.370 nan 0.000 0.451 237 Q N 3.398 123.211 119.800 0.021 0.000 2.133 237 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 237 Q C 1.490 177.496 176.000 0.011 0.000 0.991 237 Q CA 1.428 57.240 55.803 0.014 0.000 0.867 237 Q CB 0.088 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 0.460 120.068 119.600 0.014 0.000 2.700 238 M HA 0.055 4.535 4.480 -0.000 0.000 0.249 238 M C 0.274 176.581 176.300 0.013 0.000 1.082 238 M CA 0.498 55.806 55.300 0.013 0.000 1.077 238 M CB -0.542 32.067 32.600 0.016 0.000 1.477 238 M HN 0.191 nan 8.290 nan 0.000 0.529 239 I N 1.411 121.988 120.570 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 0.623 38.628 38.000 0.008 0.000 1.387 239 I HN 0.225 nan 8.210 nan 0.000 0.553 240 Q N 3.416 123.215 119.800 -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 0.078 120.464 120.400 -0.023 0.000 2.890 241 D HA 0.252 4.892 4.640 -0.000 0.000 0.233 241 D C -1.773 174.488 176.300 -0.065 0.000 1.306 241 D CA -0.275 53.701 54.000 -0.040 0.000 0.929 241 D CB 1.284 42.058 40.800 -0.044 0.000 1.512 241 D HN -0.174 nan 8.370 nan 0.000 0.568 242 L N 4.645 125.829 121.223 -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 54.413 54.840 -0.092 0.000 0.876 242 L CB 0.677 42.734 42.059 -0.003 0.000 1.236 242 L HN 0.584 nan 8.230 nan 0.000 0.436 243 R N 3.793 124.180 120.500 -0.189 0.000 2.778 243 R HA 0.726 5.066 4.340 -0.000 0.000 0.277 243 R C -1.798 174.463 176.300 -0.064 0.000 0.977 243 R CA -0.752 55.284 56.100 -0.106 0.000 0.950 243 R CB 1.994 32.237 30.300 -0.095 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.941 124.184 121.223 0.034 0.000 2.376 244 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 244 L C -1.169 175.721 176.870 0.032 0.000 0.987 244 L CA -0.237 54.665 54.840 0.103 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 5.987 126.400 120.400 0.021 0.000 2.334 245 K HA 0.527 4.847 4.320 -0.000 0.000 0.265 245 K C -1.091 175.483 176.600 -0.043 0.000 1.039 245 K CA -0.471 55.809 56.287 -0.011 0.000 0.920 245 K CB 1.166 33.659 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 0.093 4.263 4.170 -0.000 0.000 0.291 246 I C -0.299 175.773 176.117 -0.075 0.000 0.998 246 I CA -0.467 60.776 61.300 -0.097 0.000 1.227 246 I CB 1.195 39.142 38.000 -0.089 0.000 1.368 246 I HN 0.336 nan 8.210 nan 0.000 0.466 247 D N 4.645 124.989 120.400 -0.093 0.000 2.443 247 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 247 D C -0.225 176.046 176.300 -0.049 0.000 1.097 247 D CA 0.185 54.151 54.000 -0.056 0.000 0.865 247 D CB 1.238 42.011 40.800 -0.046 0.000 1.034 247 D HN 0.362 nan 8.370 nan 0.000 0.511 248 S N 0.278 115.960 115.700 -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 -0.498 57.693 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 0.472 nan 8.310 nan 0.000 0.546 249 T N -0.355 114.201 114.554 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 61.934 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 1.247 120.854 119.600 0.012 0.000 2.644 250 M HA 0.436 4.916 4.480 -0.000 0.000 0.304 250 M C -1.498 174.811 176.300 0.016 0.000 1.215 250 M CA -0.709 54.600 55.300 0.015 0.000 0.871 250 M CB 2.673 35.284 32.600 0.019 0.000 1.740 250 M HN -0.082 nan 8.290 nan 0.000 0.464 251 D N 3.063 123.474 120.400 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 0.707 41.517 40.800 0.017 0.000 1.019 251 D HN 0.610 nan 8.370 nan 0.000 0.516 252 E N 1.690 121.909 120.200 0.032 0.000 2.459 252 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 252 E C -1.176 175.458 176.600 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 0.980 120.826 119.800 0.077 0.000 2.314 253 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 253 Q C -1.368 174.710 176.000 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 3.896 126.783 122.820 0.111 0.000 2.303 254 A HA 0.335 4.655 4.320 -0.000 0.000 0.317 254 A C -0.729 176.871 177.584 0.027 0.000 1.149 254 A CA -0.575 51.505 52.037 0.072 0.000 0.822 254 A CB 1.054 20.080 19.000 0.044 0.000 1.131 254 A HN 0.866 nan 8.150 nan 0.000 0.493 255 E N 2.412 122.569 120.200 -0.072 0.000 2.055 255 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 255 E C -0.999 175.489 176.600 -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 0.189 4.359 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 -0.664 60.654 61.300 0.030 0.000 1.293 256 I CB 0.447 38.500 38.000 0.088 0.000 1.403 256 I HN 0.510 nan 8.210 nan 0.000 0.484 257 I N 7.742 128.366 120.570 0.091 0.000 2.315 257 I HA 0.310 4.480 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 1.443 39.501 38.000 0.096 0.000 1.387 257 I HN 0.079 nan 8.210 nan 0.000 0.475 258 V N 6.494 126.518 119.914 0.183 0.000 2.378 258 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 258 V C 0.229 176.311 176.094 -0.019 0.000 1.016 258 V CA -0.797 61.517 62.300 0.025 0.000 0.840 258 V CB 1.611 33.427 31.823 -0.012 0.000 0.994 258 V HN 0.623 nan 8.190 nan 0.000 0.431 259 E N 4.509 124.677 120.200 -0.053 0.000 1.963 259 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 259 E C -1.138 175.466 176.600 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 30.405 29.700 0.106 0.000 1.083 259 E HN 0.601 nan 8.360 nan 0.000 0.402 260 Y N 1.823 122.238 120.300 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 39.513 38.460 0.243 0.000 1.339 260 Y HN 0.284 nan 8.280 nan 0.000 0.552 261 M N 0.371 120.157 119.600 0.311 0.000 2.413 261 M HA 0.623 5.103 4.480 -0.000 0.000 0.287 261 M C -0.581 175.414 176.300 -0.508 0.000 1.186 261 M CA -0.532 54.733 55.300 -0.058 0.000 0.927 261 M CB 2.972 35.676 32.600 0.173 0.000 1.715 261 M HN 0.798 nan 8.290 nan 0.000 0.478 262 G N 0.579 108.566 108.800 -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 -1.921 172.381 174.900 -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 0.445 176.519 176.094 -0.033 0.000 1.030 263 V CA -0.019 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 5.436 126.697 121.300 -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 0.767 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 -0.784 0.000 2.536 265 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 265 S C 0.906 174.759 174.600 -1.246 0.000 1.101 265 S CA -0.839 56.923 58.200 -0.730 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 2.493 122.470 120.500 -0.871 0.000 2.139 266 R HA -0.018 4.322 4.340 -0.000 0.000 0.243 266 R C 0.290 176.370 176.300 -0.366 0.000 1.145 266 R CA 1.875 57.637 56.100 -0.564 0.000 0.976 266 R CB -0.106 30.080 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 -0.220 175.201 175.510 -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 0.430 4.390 3.960 -0.000 0.000 0.267 268 G HA3 0.430 4.390 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