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 1yfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSNNTKVK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDQGDDY NSSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE NP 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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.410 55.300 0.183 0.000 0.988 1 M CB 0.000 32.715 32.600 0.191 0.000 1.302 2 Q N 4.743 124.682 119.800 0.232 0.000 2.263 2 Q HA 0.575 4.916 4.340 0.000 0.000 0.266 2 Q C -1.916 174.261 176.000 0.293 0.000 1.002 2 Q CA -0.572 55.362 55.803 0.217 0.000 0.790 2 Q CB 2.012 30.845 28.738 0.157 0.000 1.272 2 Q HN 0.819 nan 8.270 nan 0.000 0.435 3 I N 3.642 124.357 120.570 0.243 0.000 2.342 3 I HA 0.337 4.508 4.170 0.000 0.000 0.291 3 I C -0.518 175.770 176.117 0.285 0.000 1.010 3 I CA -0.714 60.748 61.300 0.270 0.000 1.308 3 I CB 1.423 39.578 38.000 0.258 0.000 1.400 3 I HN 0.298 nan 8.210 nan 0.000 0.488 4 V N 6.386 126.478 119.914 0.297 0.000 2.487 4 V HA 0.266 4.386 4.120 0.000 0.000 0.298 4 V C -0.150 176.019 176.094 0.125 0.000 1.028 4 V CA -0.669 61.771 62.300 0.234 0.000 0.860 4 V CB 1.678 33.699 31.823 0.330 0.000 0.991 4 V HN 0.712 nan 8.190 nan 0.000 0.427 5 Q N 3.878 123.686 119.800 0.014 0.000 2.267 5 Q HA 0.507 4.848 4.340 0.000 0.000 0.255 5 Q C -0.522 175.321 176.000 -0.262 0.000 0.923 5 Q CA -0.509 55.085 55.803 -0.348 0.000 0.925 5 Q CB 1.179 29.647 28.738 -0.450 0.000 1.195 5 Q HN 0.690 nan 8.270 nan 0.000 0.417 6 I N 3.737 124.093 120.570 -0.357 0.000 2.618 6 I HA -0.102 4.068 4.170 0.000 0.000 0.284 6 I C 1.110 177.114 176.117 -0.188 0.000 1.146 6 I CA 0.346 61.477 61.300 -0.281 0.000 1.425 6 I CB 0.864 38.584 38.000 -0.467 0.000 1.383 6 I HN 0.869 nan 8.210 nan 0.000 0.562 7 E N 3.750 123.904 120.200 -0.075 0.000 2.122 7 E HA -0.108 4.242 4.350 0.000 0.000 0.190 7 E C 0.201 176.800 176.600 -0.002 0.000 0.977 7 E CA 1.008 57.388 56.400 -0.035 0.000 0.820 7 E CB 0.310 30.012 29.700 0.003 0.000 0.770 7 E HN 0.580 nan 8.360 nan 0.000 0.462 8 Q N 0.408 120.243 119.800 0.059 0.000 2.842 8 Q HA 0.448 4.788 4.340 0.000 0.000 0.323 8 Q C -1.108 174.982 176.000 0.151 0.000 1.111 8 Q CA -0.462 55.395 55.803 0.090 0.000 1.047 8 Q CB 1.727 30.527 28.738 0.103 0.000 1.280 8 Q HN 0.132 nan 8.270 nan 0.000 0.475 9 A N 1.698 124.554 122.820 0.060 0.000 2.351 9 A HA 0.548 4.869 4.320 0.000 0.000 0.257 9 A C -2.158 175.470 177.584 0.075 0.000 1.087 9 A CA -1.293 50.782 52.037 0.062 0.000 0.798 9 A CB -0.053 18.912 19.000 -0.059 0.000 1.033 9 A HN 0.256 nan 8.150 nan 0.000 0.488 10 P HA 0.125 nan 4.420 nan 0.000 0.265 10 P C 0.119 177.438 177.300 0.030 0.000 1.193 10 P CA 0.063 63.202 63.100 0.065 0.000 0.765 10 P CB 0.499 32.248 31.700 0.080 0.000 0.823 11 K N 0.551 120.965 120.400 0.023 0.000 2.186 11 K HA 0.019 4.339 4.320 0.000 0.000 0.202 11 K C 0.331 176.928 176.600 -0.005 0.000 1.052 11 K CA 0.715 57.007 56.287 0.008 0.000 0.965 11 K CB -0.023 32.483 32.500 0.010 0.000 0.746 11 K HN 0.523 nan 8.250 nan 0.000 0.457 12 D N -0.317 120.079 120.400 -0.006 0.000 2.433 12 D HA 0.023 4.663 4.640 0.000 0.000 0.255 12 D C -0.562 175.735 176.300 -0.005 0.000 1.226 12 D CA -0.434 53.537 54.000 -0.049 0.000 1.015 12 D CB 0.210 40.973 40.800 -0.063 0.000 1.091 12 D HN -0.091 nan 8.370 nan 0.000 0.527 13 Y N 0.596 120.759 120.300 -0.229 0.000 2.620 13 Y HA 0.061 4.611 4.550 0.000 0.000 0.330 13 Y C 0.068 176.056 175.900 0.146 0.000 1.186 13 Y CA 0.022 58.063 58.100 -0.098 0.000 1.467 13 Y CB 0.251 38.521 38.460 -0.318 0.000 1.262 13 Y HN 0.068 nan 8.280 nan 0.000 0.550 14 I N 5.999 126.561 120.570 -0.014 0.000 2.365 14 I HA 0.026 4.197 4.170 0.000 0.000 0.291 14 I C 1.029 177.283 176.117 0.229 0.000 1.004 14 I CA 0.060 61.416 61.300 0.094 0.000 1.311 14 I CB 1.278 39.262 38.000 -0.026 0.000 1.401 14 I HN 0.822 nan 8.210 nan 0.000 0.491 15 S N 2.925 118.796 115.700 0.286 0.000 2.497 15 S HA 0.187 4.657 4.470 0.000 0.000 0.218 15 S C 0.327 175.032 174.600 0.175 0.000 1.023 15 S CA -0.120 58.267 58.200 0.311 0.000 0.913 15 S CB 0.563 63.887 63.200 0.206 0.000 0.800 15 S HN 0.688 nan 8.310 nan 0.000 0.505 16 D N -0.508 119.961 120.400 0.114 0.000 2.648 16 D HA 0.557 5.197 4.640 0.000 0.000 0.244 16 D C -1.897 174.444 176.300 0.069 0.000 1.244 16 D CA -0.498 53.554 54.000 0.087 0.000 0.772 16 D CB 1.724 42.571 40.800 0.078 0.000 1.379 16 D HN 0.219 nan 8.370 nan 0.000 0.428 17 I N 1.642 122.247 120.570 0.059 0.000 2.569 17 I HA 0.395 4.565 4.170 0.000 0.000 0.290 17 I C -0.524 175.636 176.117 0.071 0.000 1.088 17 I CA -0.793 60.533 61.300 0.044 0.000 1.047 17 I CB 1.964 39.956 38.000 -0.013 0.000 1.237 17 I HN -0.061 nan 8.210 nan 0.000 0.421 18 K N 6.707 127.166 120.400 0.099 0.000 2.427 18 K HA 0.647 4.968 4.320 0.000 0.000 0.252 18 K C -1.108 175.564 176.600 0.120 0.000 0.931 18 K CA -0.604 55.777 56.287 0.156 0.000 0.793 18 K CB 3.067 35.729 32.500 0.270 0.000 1.211 18 K HN 0.510 nan 8.250 nan 0.000 0.426 19 I N 3.393 124.040 120.570 0.129 0.000 2.412 19 I HA 0.409 4.580 4.170 0.000 0.000 0.296 19 I C 0.241 176.380 176.117 0.036 0.000 0.987 19 I CA -0.811 60.548 61.300 0.100 0.000 1.180 19 I CB 1.212 39.263 38.000 0.084 0.000 1.340 19 I HN 0.360 nan 8.210 nan 0.000 0.455 20 I N 7.749 128.250 120.570 -0.114 0.000 2.442 20 I HA 0.228 4.398 4.170 0.000 0.000 0.279 20 I C -1.675 174.393 176.117 -0.082 0.000 1.081 20 I CA -1.530 59.565 61.300 -0.341 0.000 1.197 20 I CB 0.772 38.361 38.000 -0.686 0.000 1.394 20 I HN 0.365 nan 8.210 nan 0.000 0.488 21 P HA -0.151 nan 4.420 nan 0.000 0.218 21 P C 1.638 178.944 177.300 0.010 0.000 1.149 21 P CA 1.208 64.370 63.100 0.104 0.000 0.817 21 P CB 0.138 31.925 31.700 0.146 0.000 0.785 22 S N -0.675 115.025 115.700 -0.001 0.000 2.474 22 S HA -0.050 4.421 4.470 0.000 0.000 0.235 22 S C 1.552 176.110 174.600 -0.070 0.000 0.997 22 S CA 0.858 59.049 58.200 -0.015 0.000 0.949 22 S CB -0.748 62.459 63.200 0.011 0.000 0.766 22 S HN 0.195 nan 8.310 nan 0.000 0.517 23 K N 0.505 120.830 120.400 -0.126 0.000 2.402 23 K HA 0.318 4.638 4.320 0.000 0.000 0.204 23 K C -0.161 176.272 176.600 -0.278 0.000 1.056 23 K CA 0.260 56.448 56.287 -0.166 0.000 1.069 23 K CB 0.589 32.997 32.500 -0.153 0.000 0.888 23 K HN 0.236 nan 8.250 nan 0.000 0.546 24 S N 1.353 116.811 115.700 -0.402 0.000 3.631 24 S HA -0.157 4.314 4.470 0.000 0.000 0.366 24 S C -0.161 173.961 174.600 -0.796 0.000 0.993 24 S CA 0.504 58.097 58.200 -1.012 0.000 1.167 24 S CB -1.413 61.128 63.200 -1.099 0.000 0.909 24 S HN 0.297 nan 8.310 nan 0.000 0.478 25 L N 0.547 121.604 121.223 -0.277 0.000 2.331 25 L HA 0.674 5.014 4.340 0.000 0.000 0.275 25 L C 0.235 177.198 176.870 0.156 0.000 1.022 25 L CA -0.747 54.056 54.840 -0.061 0.000 0.812 25 L CB 1.234 43.216 42.059 -0.128 0.000 1.257 25 L HN 0.194 nan 8.230 nan 0.000 0.435 26 L N 3.802 125.152 121.223 0.212 0.000 2.362 26 L HA 0.545 4.885 4.340 0.000 0.000 0.275 26 L C -0.848 176.118 176.870 0.159 0.000 0.998 26 L CA -0.499 54.461 54.840 0.200 0.000 0.820 26 L CB 1.994 44.191 42.059 0.229 0.000 1.270 26 L HN 0.417 nan 8.230 nan 0.000 0.415 27 L N 4.792 126.080 121.223 0.109 0.000 2.296 27 L HA 0.573 4.913 4.340 0.000 0.000 0.286 27 L C -0.666 176.276 176.870 0.119 0.000 1.023 27 L CA -0.592 54.308 54.840 0.100 0.000 0.812 27 L CB 1.836 43.949 42.059 0.090 0.000 1.223 27 L HN 0.391 nan 8.230 nan 0.000 0.421 28 I N 2.300 122.948 120.570 0.131 0.000 2.466 28 I HA 0.373 4.543 4.170 0.000 0.000 0.289 28 I C 0.231 176.410 176.117 0.104 0.000 1.026 28 I CA -0.317 61.058 61.300 0.124 0.000 1.078 28 I CB 2.045 40.152 38.000 0.179 0.000 1.249 28 I HN 0.563 nan 8.210 nan 0.000 0.429 29 T N 1.716 116.323 114.554 0.088 0.000 2.925 29 T HA 0.739 5.089 4.350 0.000 0.000 0.285 29 T C -0.165 174.587 174.700 0.087 0.000 1.021 29 T CA -0.789 61.355 62.100 0.073 0.000 1.042 29 T CB 2.429 71.321 68.868 0.040 0.000 1.037 29 T HN 0.563 nan 8.240 nan 0.000 0.481 30 S N -0.007 115.740 115.700 0.079 0.000 2.588 30 S HA 0.398 4.868 4.470 0.000 0.000 0.275 30 S C -0.548 174.124 174.600 0.119 0.000 1.130 30 S CA -0.880 57.404 58.200 0.140 0.000 0.855 30 S CB 0.891 64.167 63.200 0.126 0.000 1.116 30 S HN 0.825 nan 8.310 nan 0.000 0.472 31 W N 1.594 122.931 121.300 0.063 0.000 2.538 31 W HA 0.016 4.676 4.660 0.001 0.000 0.254 31 W C 1.787 178.314 176.519 0.014 0.000 1.249 31 W CA 1.018 58.396 57.345 0.055 0.000 1.253 31 W CB -0.090 29.381 29.460 0.018 0.000 1.130 31 W HN 0.850 nan 8.180 nan 0.000 0.618 32 D N -1.306 119.192 120.400 0.164 0.000 2.363 32 D HA 0.038 4.678 4.640 0.000 0.000 0.220 32 D C 1.921 178.261 176.300 0.066 0.000 0.994 32 D CA 1.154 55.214 54.000 0.099 0.000 0.890 32 D CB -0.480 40.357 40.800 0.060 0.000 0.906 32 D HN 0.195 nan 8.370 nan 0.000 0.530 33 G N 0.003 108.833 108.800 0.050 0.000 2.179 33 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 33 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 33 G C 0.278 175.191 174.900 0.021 0.000 0.990 33 G CA 0.269 45.375 45.100 0.009 0.000 0.646 33 G HN 0.803 nan 8.290 nan 0.000 0.517 34 S N -0.236 115.500 115.700 0.059 0.000 2.586 34 S HA 0.772 5.243 4.470 0.000 0.000 0.274 34 S C -0.300 174.369 174.600 0.115 0.000 1.281 34 S CA -0.527 57.732 58.200 0.099 0.000 1.035 34 S CB 2.447 65.695 63.200 0.080 0.000 0.962 34 S HN 1.401 nan 8.310 nan 0.000 0.512 35 L N 2.469 123.795 121.223 0.172 0.000 2.305 35 L HA 0.641 4.982 4.340 0.000 0.000 0.284 35 L C -0.694 176.210 176.870 0.057 0.000 1.013 35 L CA 0.143 55.063 54.840 0.135 0.000 0.819 35 L CB 1.670 43.845 42.059 0.193 0.000 1.227 35 L HN 0.908 nan 8.230 nan 0.000 0.417 36 T N 4.282 118.848 114.554 0.021 0.000 2.841 36 T HA 0.670 5.020 4.350 0.000 0.000 0.283 36 T C -0.810 173.799 174.700 -0.151 0.000 1.000 36 T CA -0.496 61.544 62.100 -0.100 0.000 0.977 36 T CB 1.743 70.563 68.868 -0.080 0.000 0.979 36 T HN 0.324 nan 8.240 nan 0.000 0.446 37 V N 3.753 123.484 119.914 -0.304 0.000 2.448 37 V HA 0.530 4.650 4.120 0.000 0.000 0.295 37 V C -1.261 174.601 176.094 -0.388 0.000 1.025 37 V CA -0.872 61.301 62.300 -0.212 0.000 0.859 37 V CB 0.813 32.553 31.823 -0.138 0.000 0.988 37 V HN 0.823 nan 8.190 nan 0.000 0.431 38 Y N 2.462 122.769 120.300 0.012 0.000 2.562 38 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 38 Y C 0.110 176.034 175.900 0.039 0.000 1.025 38 Y CA -0.990 57.130 58.100 0.032 0.000 1.082 38 Y CB 2.031 40.525 38.460 0.057 0.000 1.264 38 Y HN 0.470 nan 8.280 nan 0.000 0.478 39 K N 2.863 123.378 120.400 0.191 0.000 2.358 39 K HA 0.500 4.820 4.320 0.000 0.000 0.260 39 K C -1.520 175.171 176.600 0.151 0.000 0.956 39 K CA -0.533 55.792 56.287 0.065 0.000 0.834 39 K CB 0.731 33.217 32.500 -0.023 0.000 1.102 39 K HN 0.545 nan 8.250 nan 0.000 0.431 40 F N 0.614 120.623 119.950 0.098 0.000 2.457 40 F HA 0.621 5.148 4.527 0.000 0.000 0.330 40 F C -0.473 175.417 175.800 0.150 0.000 1.069 40 F CA -0.987 57.107 58.000 0.157 0.000 1.009 40 F CB 1.064 40.166 39.000 0.171 0.000 1.276 40 F HN 0.329 nan 8.300 nan 0.000 0.492 41 D N 1.723 122.354 120.400 0.384 0.000 2.479 41 D HA 0.206 4.846 4.640 0.000 0.000 0.246 41 D C 0.343 176.775 176.300 0.221 0.000 1.336 41 D CA -0.463 53.642 54.000 0.175 0.000 0.967 41 D CB 1.272 42.107 40.800 0.058 0.000 1.275 41 D HN 0.754 nan 8.370 nan 0.000 0.577 42 I N 0.387 121.138 120.570 0.303 0.000 3.111 42 I HA -0.064 4.106 4.170 0.000 0.000 0.272 42 I C 1.133 177.276 176.117 0.043 0.000 1.268 42 I CA 0.359 61.829 61.300 0.284 0.000 1.467 42 I CB 0.165 38.395 38.000 0.384 0.000 1.087 42 I HN 0.134 nan 8.210 nan 0.000 0.467 43 Q N 2.177 121.984 119.800 0.011 0.000 2.061 43 Q HA 0.130 4.470 4.340 0.000 0.000 0.195 43 Q C 2.361 178.315 176.000 -0.077 0.000 0.967 43 Q CA 1.812 57.602 55.803 -0.021 0.000 0.829 43 Q CB -0.346 28.390 28.738 -0.004 0.000 0.900 43 Q HN 0.650 nan 8.270 nan 0.000 0.450 44 A N 0.764 123.528 122.820 -0.094 0.000 2.218 44 A HA 0.039 4.359 4.320 0.000 0.000 0.209 44 A C 0.139 177.585 177.584 -0.229 0.000 1.168 44 A CA 0.020 51.987 52.037 -0.117 0.000 0.804 44 A CB -0.099 18.863 19.000 -0.064 0.000 0.834 44 A HN 0.355 nan 8.150 nan 0.000 0.482 45 K N -0.443 119.689 120.400 -0.447 0.000 3.393 45 K HA -0.208 4.112 4.320 0.000 0.000 0.272 45 K C -0.577 175.718 176.600 -0.508 0.000 1.004 45 K CA 0.806 56.478 56.287 -1.026 0.000 0.764 45 K CB -1.850 30.118 32.500 -0.886 0.000 1.373 45 K HN 0.687 nan 8.250 nan 0.000 0.458 46 N N -0.213 118.382 118.700 -0.176 0.000 2.405 46 N HA 0.715 5.455 4.740 0.000 0.000 0.285 46 N C -1.875 173.789 175.510 0.256 0.000 1.262 46 N CA -0.779 52.309 53.050 0.063 0.000 0.773 46 N CB 2.528 41.034 38.487 0.031 0.000 1.490 46 N HN 0.045 nan 8.380 nan 0.000 0.486 47 V N 1.190 121.228 119.914 0.206 0.000 2.851 47 V HA 0.541 4.661 4.120 0.000 0.000 0.307 47 V C -1.911 174.284 176.094 0.168 0.000 1.129 47 V CA -0.566 61.869 62.300 0.224 0.000 0.932 47 V CB 1.924 33.861 31.823 0.190 0.000 1.024 47 V HN 0.774 nan 8.190 nan 0.000 0.426 48 D N 4.384 124.900 120.400 0.193 0.000 2.457 48 D HA 0.409 5.049 4.640 0.000 0.000 0.240 48 D C -0.606 175.841 176.300 0.244 0.000 1.041 48 D CA -0.311 53.791 54.000 0.170 0.000 0.861 48 D CB 2.511 43.366 40.800 0.092 0.000 1.394 48 D HN 0.569 nan 8.370 nan 0.000 0.473 49 L N 1.778 123.115 121.223 0.190 0.000 2.410 49 L HA 0.129 4.469 4.340 0.000 0.000 0.273 49 L C 0.336 177.156 176.870 -0.083 0.000 1.152 49 L CA 0.342 55.163 54.840 -0.031 0.000 0.855 49 L CB 0.228 42.256 42.059 -0.052 0.000 1.129 49 L HN 0.451 nan 8.230 nan 0.000 0.463 50 L N 2.446 123.571 121.223 -0.164 0.000 2.362 50 L HA 0.317 4.657 4.340 0.000 0.000 0.204 50 L C 0.107 176.895 176.870 -0.136 0.000 1.060 50 L CA 0.119 54.888 54.840 -0.119 0.000 0.827 50 L CB 0.087 42.085 42.059 -0.101 0.000 1.027 50 L HN 0.735 nan 8.230 nan 0.000 0.474 51 Q N -0.680 119.007 119.800 -0.188 0.000 2.479 51 Q HA 0.348 4.689 4.340 0.000 0.000 0.276 51 Q C -1.452 174.446 176.000 -0.170 0.000 0.989 51 Q CA -0.177 55.536 55.803 -0.150 0.000 0.864 51 Q CB 2.164 30.826 28.738 -0.127 0.000 1.444 51 Q HN -0.065 nan 8.270 nan 0.000 0.388 52 S N 3.667 119.302 115.700 -0.108 0.000 2.647 52 S HA 0.832 5.303 4.470 0.000 0.000 0.300 52 S C -1.631 172.962 174.600 -0.012 0.000 1.129 52 S CA -0.468 57.692 58.200 -0.066 0.000 1.029 52 S CB 0.379 63.548 63.200 -0.053 0.000 1.007 52 S HN 0.561 nan 8.310 nan 0.000 0.484 53 L N 4.271 125.520 121.223 0.043 0.000 2.386 53 L HA 0.664 5.004 4.340 0.000 0.000 0.271 53 L C -0.108 176.938 176.870 0.293 0.000 0.993 53 L CA -0.779 54.135 54.840 0.123 0.000 0.819 53 L CB 2.219 44.284 42.059 0.009 0.000 1.294 53 L HN 0.554 nan 8.230 nan 0.000 0.414 54 R N 1.782 122.464 120.500 0.304 0.000 2.439 54 R HA 0.388 4.728 4.340 0.000 0.000 0.310 54 R C -1.542 174.853 176.300 0.158 0.000 0.955 54 R CA -0.572 55.645 56.100 0.194 0.000 0.853 54 R CB 1.562 31.913 30.300 0.086 0.000 1.171 54 R HN 0.495 nan 8.270 nan 0.000 0.449 55 Y N 3.299 123.410 120.300 -0.314 0.000 2.354 55 Y HA 0.132 4.682 4.550 0.001 0.000 0.322 55 Y C 0.985 176.692 175.900 -0.321 0.000 1.253 55 Y CA -0.455 57.287 58.100 -0.596 0.000 1.272 55 Y CB 1.359 39.125 38.460 -1.157 0.000 1.255 55 Y HN 0.590 nan 8.280 nan 0.000 0.500 56 K N 1.028 120.790 120.400 -1.064 0.000 2.439 56 K HA 0.014 4.334 4.320 0.000 0.000 0.197 56 K C -0.630 175.583 176.600 -0.645 0.000 1.041 56 K CA 1.146 56.948 56.287 -0.809 0.000 0.970 56 K CB -0.218 31.736 32.500 -0.910 0.000 0.773 56 K HN 0.683 nan 8.250 nan 0.000 0.479 57 H N 0.301 119.120 119.070 -0.418 0.000 2.747 57 H HA 0.324 4.880 4.556 0.000 0.000 0.371 57 H C -2.673 172.637 175.328 -0.029 0.000 1.161 57 H CA -2.955 53.025 56.048 -0.114 0.000 1.167 57 H CB 1.770 31.517 29.762 -0.025 0.000 1.732 57 H HN -0.135 nan 8.280 nan 0.000 0.544 58 P HA -0.072 nan 4.420 nan 0.000 0.264 58 P C -0.636 176.551 177.300 -0.188 0.000 1.183 58 P CA 0.541 63.601 63.100 -0.067 0.000 0.763 58 P CB 0.537 32.153 31.700 -0.141 0.000 0.807 59 L N 4.065 125.162 121.223 -0.210 0.000 2.289 59 L HA 0.296 4.636 4.340 0.000 0.000 0.285 59 L C 1.435 178.104 176.870 -0.336 0.000 1.049 59 L CA -0.436 54.272 54.840 -0.220 0.000 0.804 59 L CB 0.956 42.949 42.059 -0.110 0.000 1.195 59 L HN 0.378 nan 8.230 nan 0.000 0.428 60 L N 2.595 123.625 121.223 -0.322 0.000 2.515 60 L HA 0.184 4.524 4.340 0.000 0.000 0.223 60 L C 0.384 177.188 176.870 -0.110 0.000 1.079 60 L CA 0.171 54.837 54.840 -0.289 0.000 0.857 60 L CB 0.519 42.358 42.059 -0.368 0.000 1.050 60 L HN 0.795 nan 8.230 nan 0.000 0.476 61 C N -2.648 116.599 119.300 -0.087 0.000 3.306 61 C HA 0.713 5.173 4.460 0.000 0.000 0.335 61 C C -0.542 174.453 174.990 0.008 0.000 1.382 61 C CA -1.709 57.296 59.018 -0.021 0.000 1.254 61 C CB 1.063 28.783 27.740 -0.034 0.000 1.555 61 C HN 0.387 nan 8.230 nan 0.000 0.463 62 C N 1.175 120.506 119.300 0.052 0.000 3.318 62 C HA 0.979 5.439 4.460 0.000 0.000 0.322 62 C C -1.111 173.952 174.990 0.122 0.000 1.398 62 C CA -0.163 58.912 59.018 0.095 0.000 1.339 62 C CB 1.324 29.133 27.740 0.114 0.000 1.668 62 C HN 1.370 nan 8.230 nan 0.000 0.462 63 N N -1.041 117.762 118.700 0.171 0.000 3.339 63 N HA 0.755 5.496 4.740 0.000 0.000 0.275 63 N C -1.771 173.915 175.510 0.292 0.000 1.514 63 N CA -0.095 53.062 53.050 0.177 0.000 0.879 63 N CB 1.956 40.447 38.487 0.008 0.000 1.557 63 N HN 1.083 nan 8.380 nan 0.000 0.524 64 F N -0.634 119.393 119.950 0.128 0.000 2.686 64 F HA 0.741 5.268 4.527 0.000 0.000 0.311 64 F C -1.398 174.480 175.800 0.129 0.000 1.128 64 F CA -0.933 57.149 58.000 0.137 0.000 0.946 64 F CB 1.082 40.129 39.000 0.078 0.000 1.336 64 F HN 0.190 nan 8.300 nan 0.000 0.457 65 I N 1.469 122.172 120.570 0.221 0.000 2.418 65 I HA 0.304 4.474 4.170 0.000 0.000 0.287 65 I C -1.313 174.967 176.117 0.271 0.000 1.008 65 I CA -0.326 61.057 61.300 0.138 0.000 1.104 65 I CB 1.807 39.877 38.000 0.117 0.000 1.264 65 I HN 0.714 nan 8.210 nan 0.000 0.438 66 D N 4.983 125.555 120.400 0.287 0.000 2.943 66 D HA 0.268 4.908 4.640 0.000 0.000 0.347 66 D C 0.038 176.422 176.300 0.139 0.000 1.305 66 D CA -0.109 54.045 54.000 0.256 0.000 0.870 66 D CB 0.326 41.338 40.800 0.353 0.000 1.081 66 D HN 0.511 nan 8.370 nan 0.000 0.492 67 N N -1.127 117.630 118.700 0.095 0.000 1.903 67 N HA -0.004 4.736 4.740 0.000 0.000 0.238 67 N C 1.548 177.084 175.510 0.042 0.000 1.090 67 N CA 0.817 53.902 53.050 0.058 0.000 1.095 67 N CB 0.181 38.693 38.487 0.042 0.000 1.462 67 N HN 0.212 nan 8.380 nan 0.000 0.536 68 T N -1.003 113.569 114.554 0.031 0.000 2.937 68 T HA -0.023 4.327 4.350 0.000 0.000 0.260 68 T C -0.009 174.702 174.700 0.018 0.000 1.051 68 T CA 0.634 62.746 62.100 0.020 0.000 1.141 68 T CB -0.318 68.557 68.868 0.012 0.000 0.879 68 T HN 0.354 nan 8.240 nan 0.000 0.459 69 D N 0.854 121.269 120.400 0.024 0.000 2.457 69 D HA 0.478 5.119 4.640 0.000 0.000 0.240 69 D C -1.040 175.281 176.300 0.035 0.000 1.041 69 D CA -1.161 52.849 54.000 0.018 0.000 0.861 69 D CB 1.421 42.227 40.800 0.009 0.000 1.394 69 D HN 0.167 nan 8.370 nan 0.000 0.473 70 L N 0.932 122.169 121.223 0.023 0.000 2.313 70 L HA 0.290 4.630 4.340 0.000 0.000 0.282 70 L C -0.727 176.157 176.870 0.023 0.000 1.092 70 L CA 0.450 55.315 54.840 0.040 0.000 0.831 70 L CB 0.364 42.422 42.059 -0.003 0.000 1.159 70 L HN 0.335 nan 8.230 nan 0.000 0.442 71 Q N 5.948 125.791 119.800 0.072 0.000 2.325 71 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 71 Q C -1.162 174.851 176.000 0.020 0.000 1.020 71 Q CA -0.229 55.573 55.803 -0.002 0.000 0.785 71 Q CB 2.403 31.190 28.738 0.082 0.000 1.259 71 Q HN 0.601 nan 8.270 nan 0.000 0.452 72 I N 2.458 122.934 120.570 -0.156 0.000 2.441 72 I HA 0.464 4.635 4.170 0.000 0.000 0.295 72 I C -1.030 174.899 176.117 -0.313 0.000 0.994 72 I CA -0.961 60.300 61.300 -0.063 0.000 1.144 72 I CB 1.023 39.002 38.000 -0.034 0.000 1.314 72 I HN 0.554 nan 8.210 nan 0.000 0.445 73 Y N 4.414 124.745 120.300 0.052 0.000 2.477 73 Y HA 0.650 5.201 4.550 0.000 0.000 0.347 73 Y C -0.191 175.725 175.900 0.027 0.000 0.981 73 Y CA -0.971 57.144 58.100 0.024 0.000 1.033 73 Y CB 2.209 40.672 38.460 0.005 0.000 1.245 73 Y HN 0.296 nan 8.280 nan 0.000 0.455 74 V N -0.687 119.317 119.914 0.150 0.000 3.001 74 V HA 1.066 5.186 4.120 0.000 0.000 0.314 74 V C -0.316 175.771 176.094 -0.012 0.000 1.099 74 V CA -0.911 61.428 62.300 0.065 0.000 0.989 74 V CB 1.730 33.588 31.823 0.059 0.000 1.040 74 V HN 0.915 nan 8.190 nan 0.000 0.434 75 G N 0.925 109.683 108.800 -0.071 0.000 2.452 75 G HA2 0.682 4.643 3.960 0.000 0.000 0.324 75 G HA3 0.682 4.643 3.960 0.000 0.000 0.324 75 G C -0.285 174.499 174.900 -0.193 0.000 1.214 75 G CA -0.005 45.014 45.100 -0.135 0.000 0.947 75 G HN 1.375 nan 8.290 nan 0.000 0.478 76 T N -1.202 113.229 114.554 -0.203 0.000 2.952 76 T HA 0.353 4.703 4.350 0.000 0.000 0.286 76 T C 1.191 175.716 174.700 -0.291 0.000 1.024 76 T CA -0.394 61.587 62.100 -0.198 0.000 1.029 76 T CB 1.673 70.516 68.868 -0.042 0.000 1.094 76 T HN 0.569 nan 8.240 nan 0.000 0.515 77 V N 1.170 120.901 119.914 -0.306 0.000 2.867 77 V HA -0.082 4.038 4.120 0.000 0.000 0.260 77 V C 2.170 178.140 176.094 -0.208 0.000 1.099 77 V CA 1.768 63.866 62.300 -0.338 0.000 1.122 77 V CB -0.830 30.831 31.823 -0.270 0.000 0.708 77 V HN 0.917 nan 8.190 nan 0.000 0.490 78 Q N -0.561 119.137 119.800 -0.170 0.000 2.392 78 Q HA 0.235 4.575 4.340 0.000 0.000 0.203 78 Q C 1.564 177.498 176.000 -0.111 0.000 0.917 78 Q CA 0.649 56.372 55.803 -0.133 0.000 0.939 78 Q CB 0.759 29.384 28.738 -0.189 0.000 1.063 78 Q HN 0.755 nan 8.270 nan 0.000 0.516 79 G N 1.393 110.100 108.800 -0.155 0.000 2.168 79 G HA2 -0.204 3.756 3.960 0.000 0.000 0.197 79 G HA3 -0.204 3.756 3.960 0.000 0.000 0.197 79 G C -0.363 174.474 174.900 -0.104 0.000 0.997 79 G CA -0.370 44.643 45.100 -0.145 0.000 0.658 79 G HN 0.312 nan 8.290 nan 0.000 0.513 80 E N -0.236 119.918 120.200 -0.076 0.000 2.349 80 E HA 0.637 4.987 4.350 0.000 0.000 0.265 80 E C 0.195 176.743 176.600 -0.087 0.000 1.064 80 E CA -0.229 56.141 56.400 -0.051 0.000 0.886 80 E CB 1.393 31.094 29.700 0.002 0.000 1.036 80 E HN 0.366 nan 8.360 nan 0.000 0.413 81 I N 3.125 123.658 120.570 -0.060 0.000 2.389 81 I HA 0.266 4.436 4.170 0.000 0.000 0.288 81 I C -0.868 175.253 176.117 0.008 0.000 0.999 81 I CA -0.482 60.797 61.300 -0.034 0.000 1.129 81 I CB 0.692 38.674 38.000 -0.031 0.000 1.288 81 I HN 0.216 nan 8.210 nan 0.000 0.444 82 L N 6.078 127.311 121.223 0.018 0.000 2.346 82 L HA 0.537 4.878 4.340 0.000 0.000 0.276 82 L C -0.211 176.706 176.870 0.078 0.000 1.006 82 L CA -0.825 54.026 54.840 0.017 0.000 0.817 82 L CB 1.935 43.936 42.059 -0.096 0.000 1.272 82 L HN 0.500 nan 8.230 nan 0.000 0.421 83 K N 2.001 122.401 120.400 0.001 0.000 2.234 83 K HA 0.515 4.836 4.320 0.000 0.000 0.282 83 K C -0.977 175.482 176.600 -0.236 0.000 1.039 83 K CA -0.497 55.629 56.287 -0.268 0.000 0.928 83 K CB 1.347 33.712 32.500 -0.225 0.000 1.039 83 K HN 0.386 nan 8.250 nan 0.000 0.470 84 V N 3.542 123.255 119.914 -0.335 0.000 2.481 84 V HA 0.144 4.264 4.120 0.000 0.000 0.286 84 V C -0.348 175.550 176.094 -0.326 0.000 1.042 84 V CA -0.661 61.414 62.300 -0.375 0.000 0.928 84 V CB 1.514 33.138 31.823 -0.331 0.000 0.986 84 V HN 0.807 nan 8.190 nan 0.000 0.462 85 D N 3.407 123.604 120.400 -0.338 0.000 2.381 85 D HA 0.337 4.977 4.640 0.000 0.000 0.235 85 D C 0.574 176.729 176.300 -0.241 0.000 1.068 85 D CA -0.330 53.527 54.000 -0.237 0.000 0.832 85 D CB 1.650 42.341 40.800 -0.183 0.000 1.101 85 D HN 0.396 nan 8.370 nan 0.000 0.515 86 L N 3.686 124.794 121.223 -0.193 0.000 2.552 86 L HA 0.047 4.388 4.340 0.000 0.000 0.227 86 L C 1.292 178.081 176.870 -0.136 0.000 1.146 86 L CA 0.368 55.104 54.840 -0.172 0.000 0.858 86 L CB 0.045 42.020 42.059 -0.140 0.000 0.969 86 L HN 0.540 nan 8.230 nan 0.000 0.451 87 I N -1.717 118.781 120.570 -0.121 0.000 3.739 87 I HA 0.193 4.364 4.170 0.000 0.000 0.272 87 I C 1.442 177.508 176.117 -0.085 0.000 1.167 87 I CA 0.502 61.747 61.300 -0.092 0.000 1.386 87 I CB -0.864 37.090 38.000 -0.076 0.000 1.490 87 I HN 0.028 nan 8.210 nan 0.000 0.452 88 G N 0.514 109.261 108.800 -0.087 0.000 2.557 88 G HA2 0.375 4.335 3.960 0.000 0.000 0.292 88 G HA3 0.375 4.335 3.960 0.000 0.000 0.292 88 G C -0.686 174.166 174.900 -0.080 0.000 1.237 88 G CA -0.051 45.005 45.100 -0.073 0.000 0.978 88 G HN 0.119 nan 8.290 nan 0.000 0.498 89 S N 0.577 116.243 115.700 -0.057 0.000 2.473 89 S HA 0.646 5.117 4.470 0.000 0.000 0.307 89 S C -2.194 172.387 174.600 -0.033 0.000 1.094 89 S CA -0.965 57.208 58.200 -0.044 0.000 1.070 89 S CB 1.312 64.497 63.200 -0.025 0.000 1.019 89 S HN 0.596 nan 8.310 nan 0.000 0.480 90 P HA 0.430 nan 4.420 nan 0.000 0.285 90 P C 0.291 177.552 177.300 -0.065 0.000 1.259 90 P CA -0.504 62.589 63.100 -0.012 0.000 0.794 90 P CB 1.385 33.099 31.700 0.023 0.000 0.940 91 S N 0.971 116.621 115.700 -0.084 0.000 2.383 91 S HA 0.026 4.496 4.470 0.000 0.000 0.227 91 S C 0.382 174.659 174.600 -0.538 0.000 1.026 91 S CA 0.981 58.995 58.200 -0.309 0.000 0.981 91 S CB -0.434 62.565 63.200 -0.336 0.000 0.818 91 S HN 0.480 nan 8.310 nan 0.000 0.472 92 F N 0.717 120.652 119.950 -0.024 0.000 2.540 92 F HA 0.514 5.041 4.527 0.000 0.000 0.317 92 F C -0.067 175.699 175.800 -0.057 0.000 1.104 92 F CA -0.942 57.009 58.000 -0.082 0.000 0.913 92 F CB 1.583 40.495 39.000 -0.146 0.000 1.170 92 F HN -0.118 nan 8.300 nan 0.000 0.450 93 Q N 2.689 122.537 119.800 0.080 0.000 2.292 93 Q HA 0.746 5.086 4.340 0.000 0.000 0.270 93 Q C -1.532 174.493 176.000 0.040 0.000 1.024 93 Q CA -0.935 54.900 55.803 0.052 0.000 0.768 93 Q CB 2.002 30.750 28.738 0.016 0.000 1.250 93 Q HN 0.861 nan 8.270 nan 0.000 0.447 94 A N 5.255 128.102 122.820 0.045 0.000 2.450 94 A HA 0.363 4.683 4.320 0.000 0.000 0.255 94 A C -0.062 177.547 177.584 0.042 0.000 1.096 94 A CA -0.372 51.684 52.037 0.031 0.000 0.778 94 A CB 0.230 19.256 19.000 0.044 0.000 1.031 94 A HN 0.843 nan 8.150 nan 0.000 0.494 95 L N 2.268 123.518 121.223 0.046 0.000 2.436 95 L HA 0.307 4.647 4.340 0.000 0.000 0.265 95 L C 1.412 178.297 176.870 0.025 0.000 1.168 95 L CA -0.329 54.540 54.840 0.049 0.000 0.815 95 L CB 0.975 43.068 42.059 0.057 0.000 1.109 95 L HN 0.954 nan 8.230 nan 0.000 0.462 96 T N -1.281 113.288 114.554 0.025 0.000 2.824 96 T HA 0.216 4.566 4.350 0.000 0.000 0.277 96 T C 0.528 175.225 174.700 -0.004 0.000 0.975 96 T CA -0.433 61.676 62.100 0.015 0.000 0.966 96 T CB 0.747 69.630 68.868 0.025 0.000 1.054 96 T HN 0.703 nan 8.240 nan 0.000 0.533 97 N N 0.025 118.720 118.700 -0.008 0.000 2.735 97 N HA -0.180 4.560 4.740 0.000 0.000 0.248 97 N C -0.985 174.498 175.510 -0.045 0.000 1.083 97 N CA 0.639 53.673 53.050 -0.026 0.000 0.703 97 N CB -1.522 36.945 38.487 -0.034 0.000 1.005 97 N HN 0.714 nan 8.380 nan 0.000 0.550 98 N N 1.091 119.770 118.700 -0.036 0.000 2.414 98 N HA 0.120 4.860 4.740 0.000 0.000 0.256 98 N C 0.275 175.759 175.510 -0.043 0.000 1.029 98 N CA -0.075 52.948 53.050 -0.046 0.000 0.948 98 N CB 0.775 39.238 38.487 -0.039 0.000 1.102 98 N HN 0.082 nan 8.380 nan 0.000 0.496 99 E N 1.223 121.392 120.200 -0.053 0.000 2.481 99 E HA 0.163 4.513 4.350 0.000 0.000 0.198 99 E C -0.104 176.470 176.600 -0.044 0.000 1.027 99 E CA -0.157 56.217 56.400 -0.044 0.000 0.900 99 E CB 0.244 29.914 29.700 -0.049 0.000 0.993 99 E HN 0.579 nan 8.360 nan 0.000 0.482 100 A N 1.686 124.474 122.820 -0.053 0.000 2.450 100 A HA 0.160 4.480 4.320 0.000 0.000 0.255 100 A C 0.890 178.449 177.584 -0.040 0.000 1.096 100 A CA -0.270 51.734 52.037 -0.054 0.000 0.778 100 A CB 0.204 19.155 19.000 -0.081 0.000 1.031 100 A HN -0.002 nan 8.150 nan 0.000 0.494 101 N N 1.190 119.876 118.700 -0.024 0.000 2.356 101 N HA 0.171 4.911 4.740 0.000 0.000 0.178 101 N C 0.087 175.598 175.510 0.000 0.000 1.075 101 N CA 0.609 53.653 53.050 -0.011 0.000 0.889 101 N CB 0.065 38.552 38.487 -0.001 0.000 0.999 101 N HN 0.647 nan 8.380 nan 0.000 0.464 102 L N -0.914 120.314 121.223 0.008 0.000 2.230 102 L HA 0.537 4.878 4.340 0.000 0.000 0.255 102 L C 0.779 177.591 176.870 -0.097 0.000 1.039 102 L CA -1.376 53.500 54.840 0.059 0.000 0.846 102 L CB 1.023 43.212 42.059 0.215 0.000 1.419 102 L HN -0.107 nan 8.230 nan 0.000 0.435 103 G N 0.742 109.397 108.800 -0.242 0.000 2.474 103 G HA2 0.205 4.166 3.960 0.000 0.000 0.233 103 G HA3 0.205 4.166 3.960 0.000 0.000 0.233 103 G C -0.164 174.220 174.900 -0.861 0.000 1.278 103 G CA -0.406 44.218 45.100 -0.793 0.000 0.861 103 G HN 0.249 nan 8.290 nan 0.000 0.567 104 I N 2.661 122.861 120.570 -0.617 0.000 2.347 104 I HA 0.049 4.219 4.170 0.000 0.000 0.294 104 I C 1.745 177.560 176.117 -0.503 0.000 1.090 104 I CA -0.888 60.142 61.300 -0.450 0.000 1.314 104 I CB 0.021 37.856 38.000 -0.275 0.000 1.423 104 I HN 0.699 nan 8.210 nan 0.000 0.503 105 C N 4.838 123.852 119.300 -0.477 0.000 2.485 105 C HA 0.300 4.760 4.460 0.000 0.000 0.277 105 C C 1.128 176.066 174.990 -0.086 0.000 1.376 105 C CA 0.001 58.847 59.018 -0.286 0.000 1.759 105 C CB -0.528 27.166 27.740 -0.078 0.000 1.970 105 C HN 0.794 nan 8.230 nan 0.000 0.509 106 R N -0.601 119.851 120.500 -0.081 0.000 2.663 106 R HA 0.736 5.076 4.340 0.000 0.000 0.267 106 R C -2.022 174.251 176.300 -0.045 0.000 1.038 106 R CA -0.532 55.554 56.100 -0.024 0.000 0.886 106 R CB 0.955 31.270 30.300 0.026 0.000 1.249 106 R HN 0.413 nan 8.270 nan 0.000 0.463 107 I N 2.695 123.250 120.570 -0.025 0.000 2.447 107 I HA 0.467 4.637 4.170 0.000 0.000 0.287 107 I C -0.734 175.370 176.117 -0.023 0.000 1.023 107 I CA -0.716 60.562 61.300 -0.037 0.000 1.083 107 I CB 1.963 39.945 38.000 -0.030 0.000 1.245 107 I HN 0.499 nan 8.210 nan 0.000 0.434 108 C N 4.305 123.584 119.300 -0.035 0.000 2.562 108 C HA 0.404 4.864 4.460 0.000 0.000 0.332 108 C C 0.338 175.306 174.990 -0.035 0.000 1.201 108 C CA -0.972 58.032 59.018 -0.024 0.000 1.803 108 C CB 1.964 29.700 27.740 -0.007 0.000 2.328 108 C HN 0.709 nan 8.230 nan 0.000 0.500 109 K N 0.942 121.319 120.400 -0.038 0.000 2.485 109 K HA 0.046 4.366 4.320 0.000 0.000 0.277 109 K C -1.266 175.384 176.600 0.084 0.000 0.990 109 K CA 0.335 56.603 56.287 -0.032 0.000 0.994 109 K CB 0.249 32.720 32.500 -0.049 0.000 0.906 109 K HN 0.710 nan 8.250 nan 0.000 0.488 110 Y N 4.386 124.638 120.300 -0.080 0.000 2.609 110 Y HA 0.314 4.864 4.550 0.001 0.000 0.350 110 Y C 0.009 175.883 175.900 -0.043 0.000 1.050 110 Y CA 0.018 58.085 58.100 -0.054 0.000 1.290 110 Y CB 0.364 38.785 38.460 -0.066 0.000 1.094 110 Y HN 0.973 nan 8.280 nan 0.000 0.583 111 G N 4.646 113.499 108.800 0.088 0.000 2.641 111 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 111 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 111 G C 0.689 175.558 174.900 -0.051 0.000 1.315 111 G CA 0.294 45.371 45.100 -0.037 0.000 0.907 111 G HN 0.662 nan 8.290 nan 0.000 0.572 112 D N -0.238 120.126 120.400 -0.060 0.000 2.323 112 D HA -0.001 4.639 4.640 0.000 0.000 0.209 112 D C 1.130 177.403 176.300 -0.044 0.000 0.973 112 D CA 1.673 55.651 54.000 -0.036 0.000 0.874 112 D CB 0.026 40.815 40.800 -0.018 0.000 0.930 112 D HN 0.596 nan 8.370 nan 0.000 0.521 113 D N -0.407 119.944 120.400 -0.081 0.000 2.520 113 D HA 0.139 4.779 4.640 0.000 0.000 0.223 113 D C 0.296 176.545 176.300 -0.086 0.000 1.186 113 D CA -0.159 53.801 54.000 -0.066 0.000 0.821 113 D CB 0.340 41.101 40.800 -0.065 0.000 1.072 113 D HN 0.023 nan 8.370 nan 0.000 0.518 114 K N -0.114 120.210 120.400 -0.126 0.000 2.395 114 K HA 0.732 5.052 4.320 0.000 0.000 0.245 114 K C -0.806 175.767 176.600 -0.044 0.000 1.017 114 K CA -0.866 55.355 56.287 -0.109 0.000 0.852 114 K CB 2.571 34.944 32.500 -0.212 0.000 1.311 114 K HN -0.129 nan 8.250 nan 0.000 0.452 115 L N 1.102 122.301 121.223 -0.040 0.000 2.327 115 L HA 0.627 4.967 4.340 0.000 0.000 0.258 115 L C -0.938 175.932 176.870 0.000 0.000 1.024 115 L CA -1.045 53.771 54.840 -0.039 0.000 0.825 115 L CB 1.871 43.833 42.059 -0.161 0.000 1.386 115 L HN 0.448 nan 8.230 nan 0.000 0.417 116 I N 0.912 121.454 120.570 -0.046 0.000 2.498 116 I HA 0.631 4.801 4.170 0.000 0.000 0.290 116 I C -0.433 175.617 176.117 -0.111 0.000 1.032 116 I CA -0.469 60.766 61.300 -0.108 0.000 1.073 116 I CB 2.127 40.007 38.000 -0.200 0.000 1.251 116 I HN 0.623 nan 8.210 nan 0.000 0.426 117 A N 4.725 127.471 122.820 -0.124 0.000 2.340 117 A HA 0.951 5.272 4.320 0.000 0.000 0.331 117 A C -0.659 176.856 177.584 -0.115 0.000 1.140 117 A CA -0.509 51.460 52.037 -0.114 0.000 0.801 117 A CB 1.470 20.396 19.000 -0.123 0.000 1.234 117 A HN 0.788 nan 8.150 nan 0.000 0.469 118 A N 1.130 123.889 122.820 -0.102 0.000 2.386 118 A HA 0.799 5.120 4.320 0.000 0.000 0.311 118 A C 0.061 177.573 177.584 -0.120 0.000 1.068 118 A CA 0.052 52.036 52.037 -0.087 0.000 0.743 118 A CB 1.154 20.131 19.000 -0.038 0.000 1.258 118 A HN 1.946 nan 8.150 nan 0.000 0.429 119 S N 0.820 116.458 115.700 -0.103 0.000 2.607 119 S HA 0.518 4.989 4.470 0.000 0.000 0.303 119 S C 0.260 174.850 174.600 -0.016 0.000 1.086 119 S CA -0.600 57.516 58.200 -0.140 0.000 0.995 119 S CB 0.656 63.787 63.200 -0.115 0.000 1.084 119 S HN 0.700 nan 8.310 nan 0.000 0.507 120 W N 1.837 123.074 121.300 -0.105 0.000 2.342 120 W HA -0.063 4.598 4.660 0.001 0.000 0.297 120 W C 1.525 177.961 176.519 -0.138 0.000 1.213 120 W CA 1.665 58.912 57.345 -0.164 0.000 1.251 120 W CB -0.915 28.439 29.460 -0.177 0.000 1.136 120 W HN 0.928 nan 8.180 nan 0.000 0.526 121 D N -1.315 119.163 120.400 0.130 0.000 2.363 121 D HA 0.090 4.731 4.640 0.000 0.000 0.226 121 D C 1.621 177.938 176.300 0.029 0.000 1.020 121 D CA 1.109 55.143 54.000 0.057 0.000 0.892 121 D CB -0.468 40.356 40.800 0.041 0.000 0.900 121 D HN 0.225 nan 8.370 nan 0.000 0.531 122 G N 0.171 108.988 108.800 0.028 0.000 2.134 122 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 122 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 122 G C -0.197 174.697 174.900 -0.009 0.000 0.993 122 G CA -0.217 44.894 45.100 0.020 0.000 0.669 122 G HN 0.275 nan 8.290 nan 0.000 0.519 123 L N 0.642 121.846 121.223 -0.032 0.000 2.350 123 L HA 0.635 4.975 4.340 0.000 0.000 0.275 123 L C 0.753 177.569 176.870 -0.091 0.000 1.099 123 L CA -0.311 54.490 54.840 -0.064 0.000 0.808 123 L CB 1.263 43.280 42.059 -0.069 0.000 1.149 123 L HN 0.145 nan 8.230 nan 0.000 0.442 124 I N 2.824 123.316 120.570 -0.130 0.000 2.418 124 I HA 0.325 4.495 4.170 0.000 0.000 0.287 124 I C -0.320 175.690 176.117 -0.179 0.000 1.008 124 I CA -0.442 60.753 61.300 -0.174 0.000 1.104 124 I CB 1.824 39.667 38.000 -0.262 0.000 1.264 124 I HN 0.548 nan 8.210 nan 0.000 0.438 125 E N 5.519 125.622 120.200 -0.162 0.000 2.256 125 E HA 0.490 4.840 4.350 0.000 0.000 0.268 125 E C -1.254 175.257 176.600 -0.148 0.000 0.877 125 E CA -0.824 55.485 56.400 -0.153 0.000 0.757 125 E CB 3.391 33.011 29.700 -0.135 0.000 1.183 125 E HN 0.199 nan 8.360 nan 0.000 0.418 126 V N 3.653 123.484 119.914 -0.139 0.000 2.567 126 V HA 0.321 4.441 4.120 0.000 0.000 0.289 126 V C 0.032 176.054 176.094 -0.120 0.000 1.049 126 V CA -0.417 61.832 62.300 -0.085 0.000 0.969 126 V CB 1.000 32.817 31.823 -0.010 0.000 0.995 126 V HN 0.569 nan 8.190 nan 0.000 0.471 127 I N 3.959 124.452 120.570 -0.129 0.000 2.328 127 I HA 0.384 4.554 4.170 0.000 0.000 0.287 127 I C -0.582 175.456 176.117 -0.131 0.000 1.012 127 I CA 0.031 61.204 61.300 -0.211 0.000 1.195 127 I CB 1.274 38.994 38.000 -0.466 0.000 1.350 127 I HN 0.552 nan 8.210 nan 0.000 0.464 128 D N 8.902 129.276 120.400 -0.043 0.000 2.621 128 D HA 0.261 4.901 4.640 0.000 0.000 0.274 128 D C -1.902 174.445 176.300 0.079 0.000 1.215 128 D CA -1.948 52.070 54.000 0.030 0.000 0.810 128 D CB 1.365 42.232 40.800 0.111 0.000 1.248 128 D HN 0.094 nan 8.370 nan 0.000 0.517 129 P HA -0.112 nan 4.420 nan 0.000 0.218 129 P C 1.384 178.714 177.300 0.049 0.000 1.148 129 P CA 0.738 63.886 63.100 0.080 0.000 0.822 129 P CB 0.378 32.147 31.700 0.115 0.000 0.784 130 R N -0.620 119.895 120.500 0.024 0.000 2.105 130 R HA -0.072 4.268 4.340 0.000 0.000 0.239 130 R C 1.835 178.111 176.300 -0.039 0.000 1.135 130 R CA 1.284 57.380 56.100 -0.006 0.000 0.967 130 R CB -0.479 29.811 30.300 -0.017 0.000 0.861 130 R HN 0.278 nan 8.270 nan 0.000 0.442 131 N N -1.329 117.344 118.700 -0.045 0.000 2.414 131 N HA 0.000 4.740 4.740 0.000 0.000 0.177 131 N C 0.480 175.766 175.510 -0.373 0.000 1.062 131 N CA 0.910 53.839 53.050 -0.203 0.000 0.890 131 N CB 0.507 38.864 38.487 -0.217 0.000 1.070 131 N HN 0.243 nan 8.380 nan 0.000 0.454 132 Y N -0.217 120.075 120.300 -0.013 0.000 2.610 132 Y HA 0.303 4.854 4.550 0.001 0.000 0.254 132 Y C 1.575 177.475 175.900 0.001 0.000 1.110 132 Y CA 0.012 58.107 58.100 -0.009 0.000 1.238 132 Y CB 0.829 39.279 38.460 -0.016 0.000 1.322 132 Y HN -0.005 nan 8.280 nan 0.000 0.547 133 G N 1.088 109.953 108.800 0.108 0.000 2.622 133 G HA2 -0.364 3.597 3.960 0.000 0.000 0.307 133 G HA3 -0.364 3.597 3.960 0.000 0.000 0.307 133 G C 0.295 175.261 174.900 0.110 0.000 1.226 133 G CA 0.789 45.941 45.100 0.087 0.000 0.997 133 G HN 0.291 nan 8.290 nan 0.000 0.551 134 D N 2.450 122.906 120.400 0.095 0.000 2.460 134 D HA 0.416 5.057 4.640 0.000 0.000 0.229 134 D C 0.873 177.220 176.300 0.078 0.000 1.170 134 D CA 0.970 55.028 54.000 0.097 0.000 0.827 134 D CB -0.084 40.762 40.800 0.076 0.000 0.973 134 D HN 0.723 nan 8.370 nan 0.000 0.496 135 G N 0.561 109.411 108.800 0.083 0.000 2.470 135 G HA2 0.478 4.438 3.960 0.000 0.000 0.320 135 G HA3 0.478 4.438 3.960 0.000 0.000 0.320 135 G C 0.325 175.220 174.900 -0.009 0.000 1.245 135 G CA -0.595 44.531 45.100 0.045 0.000 0.935 135 G HN 0.042 nan 8.290 nan 0.000 0.476 136 V N 0.410 120.288 119.914 -0.060 0.000 3.264 136 V HA 0.702 4.822 4.120 0.000 0.000 0.304 136 V C -0.174 175.795 176.094 -0.209 0.000 1.086 136 V CA -0.679 61.544 62.300 -0.128 0.000 1.090 136 V CB 1.020 32.774 31.823 -0.115 0.000 1.112 136 V HN 0.474 nan 8.190 nan 0.000 0.472 137 I N 2.022 122.432 120.570 -0.267 0.000 2.411 137 I HA 0.626 4.796 4.170 0.000 0.000 0.284 137 I C 0.478 176.468 176.117 -0.212 0.000 1.012 137 I CA -0.497 60.608 61.300 -0.325 0.000 1.119 137 I CB 1.276 38.958 38.000 -0.530 0.000 1.261 137 I HN 0.868 nan 8.210 nan 0.000 0.448 138 A N 5.540 128.260 122.820 -0.167 0.000 2.444 138 A HA 0.441 4.762 4.320 0.000 0.000 0.287 138 A C 1.145 178.646 177.584 -0.138 0.000 1.195 138 A CA -0.018 51.937 52.037 -0.136 0.000 0.858 138 A CB -0.074 18.863 19.000 -0.104 0.000 1.117 138 A HN 0.835 nan 8.150 nan 0.000 0.521 139 V N -0.633 119.188 119.914 -0.155 0.000 3.263 139 V HA 0.321 4.441 4.120 0.000 0.000 0.248 139 V C 0.389 176.378 176.094 -0.174 0.000 1.145 139 V CA 0.482 62.688 62.300 -0.156 0.000 1.107 139 V CB -0.402 31.317 31.823 -0.174 0.000 0.797 139 V HN 0.537 nan 8.190 nan 0.000 0.467 140 K N 1.745 122.025 120.400 -0.200 0.000 2.469 140 K HA 0.521 4.841 4.320 0.000 0.000 0.254 140 K C -1.676 174.853 176.600 -0.119 0.000 0.939 140 K CA -0.376 55.798 56.287 -0.189 0.000 0.812 140 K CB 2.189 34.477 32.500 -0.353 0.000 1.301 140 K HN 0.192 nan 8.250 nan 0.000 0.433 141 N N 2.831 121.493 118.700 -0.063 0.000 2.504 141 N HA 0.250 4.990 4.740 0.000 0.000 0.280 141 N C 0.246 175.757 175.510 0.002 0.000 1.052 141 N CA -0.323 52.707 53.050 -0.034 0.000 0.887 141 N CB 0.942 39.411 38.487 -0.030 0.000 1.323 141 N HN 0.539 nan 8.380 nan 0.000 0.509 142 L N 1.656 122.890 121.223 0.019 0.000 2.551 142 L HA 0.055 4.396 4.340 0.000 0.000 0.228 142 L C 0.678 177.568 176.870 0.033 0.000 1.153 142 L CA 0.569 55.441 54.840 0.053 0.000 0.851 142 L CB -0.214 41.889 42.059 0.074 0.000 0.959 142 L HN 0.477 nan 8.230 nan 0.000 0.451 143 N N -1.422 117.289 118.700 0.018 0.000 3.005 143 N HA 0.169 4.909 4.740 0.000 0.000 0.242 143 N C -0.302 175.210 175.510 0.003 0.000 1.583 143 N CA -0.481 52.575 53.050 0.011 0.000 0.978 143 N CB 0.349 38.843 38.487 0.011 0.000 2.453 143 N HN -0.227 nan 8.380 nan 0.000 0.377 144 S N 1.929 117.628 115.700 -0.001 0.000 2.422 144 S HA 0.170 4.640 4.470 0.000 0.000 0.298 144 S C 0.096 174.695 174.600 -0.000 0.000 1.118 144 S CA -0.398 57.802 58.200 -0.001 0.000 1.083 144 S CB -0.246 62.952 63.200 -0.004 0.000 0.971 144 S HN 0.339 nan 8.310 nan 0.000 0.478 145 N N 3.152 121.853 118.700 0.001 0.000 2.913 145 N HA -0.189 4.551 4.740 0.000 0.000 0.301 145 N C -0.124 175.386 175.510 0.001 0.000 1.061 145 N CA 0.419 53.470 53.050 0.002 0.000 0.827 145 N CB -0.549 37.938 38.487 0.001 0.000 0.971 145 N HN 0.507 nan 8.380 nan 0.000 0.606 146 N N -0.825 117.876 118.700 0.002 0.000 2.184 146 N HA 0.084 4.824 4.740 0.000 0.000 0.206 146 N C 1.018 176.528 175.510 0.000 0.000 1.151 146 N CA 0.156 53.206 53.050 0.001 0.000 0.878 146 N CB 0.708 39.196 38.487 0.001 0.000 1.014 146 N HN 0.414 nan 8.380 nan 0.000 0.512 147 T N -1.093 113.462 114.554 0.001 0.000 3.115 147 T HA 0.122 4.472 4.350 0.000 0.000 0.256 147 T C -0.296 174.405 174.700 0.001 0.000 0.970 147 T CA 0.335 62.435 62.100 0.000 0.000 1.010 147 T CB 0.174 69.043 68.868 0.002 0.000 1.151 147 T HN -0.036 nan 8.240 nan 0.000 0.479 148 K N 0.518 120.919 120.400 0.002 0.000 3.204 148 K HA -0.045 4.275 4.320 0.000 0.000 0.254 148 K C -1.646 174.956 176.600 0.003 0.000 1.260 148 K CA 0.574 56.862 56.287 0.002 0.000 0.763 148 K CB -2.014 30.486 32.500 0.000 0.000 1.653 148 K HN 0.284 nan 8.250 nan 0.000 0.542 149 V N 0.663 120.580 119.914 0.005 0.000 2.776 149 V HA 0.179 4.299 4.120 0.000 0.000 0.245 149 V C -0.828 175.273 176.094 0.013 0.000 1.802 149 V CA -0.656 61.649 62.300 0.008 0.000 0.847 149 V CB 1.534 33.363 31.823 0.009 0.000 1.304 149 V HN 0.331 nan 8.190 nan 0.000 0.487 150 K N 3.721 124.130 120.400 0.014 0.000 2.295 150 K HA 0.340 4.660 4.320 0.000 0.000 0.270 150 K C -0.320 176.298 176.600 0.030 0.000 1.011 150 K CA -0.051 56.246 56.287 0.018 0.000 0.953 150 K CB 0.778 33.285 32.500 0.012 0.000 0.956 150 K HN 0.732 nan 8.250 nan 0.000 0.477 151 N N 2.364 121.085 118.700 0.035 0.000 2.421 151 N HA 0.181 4.921 4.740 0.000 0.000 0.285 151 N C -1.157 174.384 175.510 0.053 0.000 1.027 151 N CA -0.564 52.518 53.050 0.054 0.000 0.918 151 N CB 1.733 40.253 38.487 0.054 0.000 1.152 151 N HN 0.450 nan 8.380 nan 0.000 0.485 152 K N 2.452 122.895 120.400 0.073 0.000 2.207 152 K HA 0.501 4.822 4.320 0.000 0.000 0.255 152 K C -1.150 175.501 176.600 0.084 0.000 0.941 152 K CA -0.576 55.719 56.287 0.012 0.000 0.825 152 K CB 0.980 33.406 32.500 -0.123 0.000 1.119 152 K HN 0.472 nan 8.250 nan 0.000 0.430 153 I N 5.169 125.775 120.570 0.061 0.000 2.321 153 I HA 0.202 4.372 4.170 0.000 0.000 0.291 153 I C -0.139 176.082 176.117 0.173 0.000 0.998 153 I CA -0.520 60.875 61.300 0.158 0.000 1.227 153 I CB 0.938 39.012 38.000 0.124 0.000 1.368 153 I HN 0.731 nan 8.210 nan 0.000 0.466 154 F N 2.592 122.656 119.950 0.190 0.000 2.622 154 F HA 0.184 4.711 4.527 0.000 0.000 0.288 154 F C 1.133 177.061 175.800 0.213 0.000 1.120 154 F CA 0.162 58.301 58.000 0.231 0.000 1.423 154 F CB 0.500 39.576 39.000 0.128 0.000 1.127 154 F HN 0.437 nan 8.300 nan 0.000 0.588 155 T N -0.296 114.453 114.554 0.325 0.000 2.749 155 T HA 0.581 4.931 4.350 0.000 0.000 0.310 155 T C -1.729 173.063 174.700 0.154 0.000 1.496 155 T CA -0.538 61.691 62.100 0.216 0.000 1.006 155 T CB 1.459 70.447 68.868 0.200 0.000 1.457 155 T HN 0.014 nan 8.240 nan 0.000 0.497 156 M N 2.324 121.995 119.600 0.118 0.000 2.534 156 M HA 0.609 5.089 4.480 0.000 0.000 0.280 156 M C -2.395 173.959 176.300 0.090 0.000 1.217 156 M CA -0.490 54.866 55.300 0.093 0.000 0.893 156 M CB 2.226 34.862 32.600 0.060 0.000 1.730 156 M HN 0.703 nan 8.290 nan 0.000 0.483 157 D N 0.831 121.285 120.400 0.090 0.000 2.596 157 D HA 0.754 5.394 4.640 0.000 0.000 0.234 157 D C -1.604 174.745 176.300 0.081 0.000 1.181 157 D CA 0.302 54.359 54.000 0.094 0.000 0.856 157 D CB 2.553 43.428 40.800 0.126 0.000 1.498 157 D HN 0.737 nan 8.370 nan 0.000 0.446 158 T N -0.538 114.060 114.554 0.073 0.000 2.896 158 T HA 0.803 5.153 4.350 0.000 0.000 0.297 158 T C -0.447 174.298 174.700 0.075 0.000 1.108 158 T CA -0.845 61.291 62.100 0.061 0.000 1.004 158 T CB 1.826 70.711 68.868 0.029 0.000 1.159 158 T HN 0.517 nan 8.240 nan 0.000 0.499 159 N N -0.761 117.981 118.700 0.071 0.000 3.387 159 N HA 0.370 5.110 4.740 0.000 0.000 0.322 159 N C 1.118 176.671 175.510 0.071 0.000 1.588 159 N CA -0.289 52.802 53.050 0.068 0.000 0.778 159 N CB 0.356 38.880 38.487 0.062 0.000 1.883 159 N HN 0.611 nan 8.380 nan 0.000 0.628 160 S N -1.433 114.305 115.700 0.062 0.000 2.469 160 S HA -0.117 4.353 4.470 0.000 0.000 0.238 160 S C 1.153 175.795 174.600 0.069 0.000 0.998 160 S CA 1.401 59.642 58.200 0.068 0.000 0.957 160 S CB -0.842 62.389 63.200 0.051 0.000 0.764 160 S HN 0.765 nan 8.310 nan 0.000 0.514 161 S N -0.037 115.691 115.700 0.047 0.000 2.549 161 S HA 0.428 4.898 4.470 0.000 0.000 0.225 161 S C 0.436 175.050 174.600 0.023 0.000 1.039 161 S CA -0.818 57.400 58.200 0.029 0.000 0.942 161 S CB 0.346 63.540 63.200 -0.009 0.000 0.881 161 S HN 0.399 nan 8.310 nan 0.000 0.503 162 R N 0.168 120.683 120.500 0.025 0.000 2.668 162 R HA 0.555 4.896 4.340 0.000 0.000 0.272 162 R C -2.052 174.297 176.300 0.082 0.000 1.019 162 R CA -0.629 55.495 56.100 0.041 0.000 0.894 162 R CB 2.111 32.352 30.300 -0.099 0.000 1.228 162 R HN 0.280 nan 8.270 nan 0.000 0.460 163 L N 3.454 124.763 121.223 0.143 0.000 2.322 163 L HA 0.659 4.999 4.340 0.000 0.000 0.281 163 L C -1.108 175.908 176.870 0.244 0.000 1.014 163 L CA -0.748 54.175 54.840 0.138 0.000 0.815 163 L CB 1.378 43.475 42.059 0.064 0.000 1.247 163 L HN 0.658 nan 8.230 nan 0.000 0.421 164 I N 5.692 126.374 120.570 0.186 0.000 2.582 164 I HA 0.540 4.710 4.170 0.000 0.000 0.292 164 I C -1.070 175.127 176.117 0.133 0.000 1.066 164 I CA -0.759 60.652 61.300 0.185 0.000 1.053 164 I CB 2.143 40.214 38.000 0.118 0.000 1.241 164 I HN 0.485 nan 8.210 nan 0.000 0.421 165 V N 3.582 123.578 119.914 0.136 0.000 2.628 165 V HA 0.869 4.989 4.120 0.000 0.000 0.306 165 V C 0.161 176.313 176.094 0.096 0.000 1.045 165 V CA -0.450 61.923 62.300 0.122 0.000 0.905 165 V CB 1.271 33.181 31.823 0.144 0.000 0.997 165 V HN 0.812 nan 8.190 nan 0.000 0.436 166 G N 4.362 113.234 108.800 0.120 0.000 2.325 166 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 166 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 166 G C -0.600 174.424 174.900 0.206 0.000 1.134 166 G CA -0.727 44.442 45.100 0.115 0.000 0.876 166 G HN 0.740 nan 8.290 nan 0.000 0.452 167 M N 1.427 121.125 119.600 0.164 0.000 2.861 167 M HA 0.348 4.829 4.480 0.000 0.000 0.294 167 M C 0.317 176.740 176.300 0.205 0.000 1.185 167 M CA -1.174 54.276 55.300 0.250 0.000 0.809 167 M CB 1.367 34.057 32.600 0.150 0.000 1.722 167 M HN 0.628 nan 8.290 nan 0.000 0.496 168 N N 0.537 119.420 118.700 0.303 0.000 2.285 168 N HA 0.085 4.825 4.740 0.000 0.000 0.262 168 N C -0.641 174.905 175.510 0.059 0.000 1.299 168 N CA -0.125 53.035 53.050 0.183 0.000 0.930 168 N CB -0.364 38.277 38.487 0.255 0.000 1.157 168 N HN 0.801 nan 8.380 nan 0.000 0.532 169 N N -2.321 116.394 118.700 0.024 0.000 2.725 169 N HA -0.210 4.531 4.740 0.000 0.000 0.249 169 N C -1.109 174.392 175.510 -0.016 0.000 1.103 169 N CA 0.812 53.865 53.050 0.004 0.000 0.707 169 N CB -1.370 37.128 38.487 0.019 0.000 1.043 169 N HN 0.599 nan 8.380 nan 0.000 0.553 170 S N -1.248 114.428 115.700 -0.040 0.000 3.614 170 S HA -0.258 4.212 4.470 0.000 0.000 0.360 170 S C -0.211 174.380 174.600 -0.016 0.000 1.023 170 S CA 1.222 59.393 58.200 -0.047 0.000 1.114 170 S CB -0.698 62.462 63.200 -0.066 0.000 0.907 170 S HN 0.577 nan 8.310 nan 0.000 0.470 171 Q N -0.623 119.177 119.800 0.000 0.000 2.423 171 Q HA 0.733 5.073 4.340 0.000 0.000 0.278 171 Q C -0.163 175.851 176.000 0.022 0.000 1.097 171 Q CA -0.929 54.885 55.803 0.019 0.000 0.809 171 Q CB 2.349 31.100 28.738 0.021 0.000 1.391 171 Q HN 0.320 nan 8.270 nan 0.000 0.428 172 V N -1.463 118.458 119.914 0.012 0.000 3.019 172 V HA 0.720 4.840 4.120 0.000 0.000 0.317 172 V C -1.022 175.067 176.094 -0.008 0.000 1.094 172 V CA -0.711 61.575 62.300 -0.022 0.000 1.000 172 V CB 1.949 33.664 31.823 -0.179 0.000 1.060 172 V HN 0.869 nan 8.190 nan 0.000 0.443 173 Q N 1.974 121.775 119.800 0.001 0.000 2.315 173 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 173 Q C -1.863 174.127 176.000 -0.017 0.000 1.053 173 Q CA -0.733 55.024 55.803 -0.077 0.000 0.817 173 Q CB 2.578 31.258 28.738 -0.097 0.000 1.326 173 Q HN 0.998 nan 8.270 nan 0.000 0.423 174 W N 3.289 124.434 121.300 -0.259 0.000 2.882 174 W HA 0.741 5.401 4.660 0.000 0.000 0.345 174 W C -2.086 174.149 176.519 -0.474 0.000 1.125 174 W CA -0.997 56.233 57.345 -0.193 0.000 1.167 174 W CB 0.662 30.069 29.460 -0.088 0.000 1.431 174 W HN 0.523 nan 8.180 nan 0.000 0.543 175 F N 1.602 121.655 119.950 0.172 0.000 2.576 175 F HA 0.494 5.021 4.527 0.000 0.000 0.313 175 F C 0.722 176.645 175.800 0.206 0.000 1.078 175 F CA -1.318 56.707 58.000 0.042 0.000 0.921 175 F CB 1.465 40.441 39.000 -0.041 0.000 1.232 175 F HN 0.066 nan 8.300 nan 0.000 0.459 176 R N 2.016 122.711 120.500 0.326 0.000 2.594 176 R HA 0.461 4.801 4.340 0.000 0.000 0.272 176 R C -0.928 175.467 176.300 0.159 0.000 1.074 176 R CA -0.323 55.920 56.100 0.238 0.000 1.105 176 R CB 0.658 31.070 30.300 0.187 0.000 1.008 176 R HN 0.623 nan 8.270 nan 0.000 0.472 177 L N 4.766 126.062 121.223 0.122 0.000 2.322 177 L HA 0.402 4.742 4.340 0.000 0.000 0.281 177 L C -1.927 175.028 176.870 0.142 0.000 1.014 177 L CA -2.248 52.665 54.840 0.122 0.000 0.815 177 L CB 1.842 43.969 42.059 0.113 0.000 1.247 177 L HN 0.314 nan 8.230 nan 0.000 0.421 178 P HA 0.089 nan 4.420 nan 0.000 0.271 178 P C -0.573 176.826 177.300 0.165 0.000 1.218 178 P CA -0.626 62.624 63.100 0.251 0.000 0.780 178 P CB 0.507 32.315 31.700 0.180 0.000 0.901 179 L N 2.344 123.663 121.223 0.161 0.000 2.525 179 L HA -0.002 4.339 4.340 0.000 0.000 0.278 179 L C 0.278 177.191 176.870 0.071 0.000 1.218 179 L CA 0.273 55.144 54.840 0.051 0.000 0.878 179 L CB -0.779 41.259 42.059 -0.035 0.000 1.127 179 L HN 0.493 nan 8.230 nan 0.000 0.492 180 C N 3.488 122.823 119.300 0.057 0.000 2.408 180 C HA 0.287 4.747 4.460 0.000 0.000 0.321 180 C C 1.630 176.641 174.990 0.035 0.000 1.245 180 C CA -0.940 58.108 59.018 0.050 0.000 1.523 180 C CB 1.574 29.348 27.740 0.056 0.000 2.178 180 C HN 0.816 nan 8.230 nan 0.000 0.488 181 E N 1.735 121.949 120.200 0.023 0.000 2.160 181 E HA -0.181 4.170 4.350 0.000 0.000 0.195 181 E C 1.334 177.947 176.600 0.020 0.000 0.991 181 E CA 1.506 57.913 56.400 0.012 0.000 0.810 181 E CB -0.065 29.640 29.700 0.009 0.000 0.742 181 E HN 0.865 nan 8.360 nan 0.000 0.466 182 D N 0.439 120.853 120.400 0.024 0.000 2.336 182 D HA -0.080 4.560 4.640 0.000 0.000 0.229 182 D C -0.084 176.228 176.300 0.020 0.000 1.061 182 D CA 0.032 54.043 54.000 0.018 0.000 0.875 182 D CB -0.216 40.593 40.800 0.014 0.000 0.904 182 D HN -0.132 nan 8.370 nan 0.000 0.525 183 D N 0.940 121.367 120.400 0.045 0.000 2.443 183 D HA 0.047 4.687 4.640 0.000 0.000 0.221 183 D C 0.530 176.893 176.300 0.106 0.000 1.097 183 D CA -0.573 53.455 54.000 0.047 0.000 0.865 183 D CB 0.366 41.221 40.800 0.092 0.000 1.034 183 D HN -0.021 nan 8.370 nan 0.000 0.511 184 N N 3.344 122.043 118.700 -0.001 0.000 2.370 184 N HA 0.190 4.931 4.740 0.000 0.000 0.198 184 N C 0.778 176.211 175.510 -0.129 0.000 1.156 184 N CA 0.216 53.282 53.050 0.028 0.000 0.839 184 N CB 0.072 38.542 38.487 -0.028 0.000 0.989 184 N HN 0.523 nan 8.380 nan 0.000 0.468 185 G N -1.052 107.450 108.800 -0.496 0.000 2.746 185 G HA2 -0.095 3.865 3.960 0.000 0.000 0.685 185 G HA3 -0.095 3.865 3.960 0.000 0.000 0.685 185 G C -1.182 173.184 174.900 -0.890 0.000 1.350 185 G CA -0.323 44.031 45.100 -1.243 0.000 0.837 185 G HN 0.347 nan 8.290 nan 0.000 0.564 186 T N 0.850 114.729 114.554 -1.125 0.000 2.890 186 T HA 0.576 4.926 4.350 0.000 0.000 0.295 186 T C 0.382 174.724 174.700 -0.597 0.000 0.993 186 T CA -0.370 61.187 62.100 -0.905 0.000 0.979 186 T CB 1.064 69.088 68.868 -1.407 0.000 0.967 186 T HN 0.643 nan 8.240 nan 0.000 0.441 187 I N 3.546 123.948 120.570 -0.279 0.000 2.365 187 I HA 0.414 4.584 4.170 0.000 0.000 0.291 187 I C 0.349 176.474 176.117 0.013 0.000 1.004 187 I CA -0.507 60.724 61.300 -0.115 0.000 1.311 187 I CB 0.887 38.837 38.000 -0.083 0.000 1.401 187 I HN 0.497 nan 8.210 nan 0.000 0.491 188 E N 5.189 125.442 120.200 0.088 0.000 2.410 188 E HA 0.393 4.744 4.350 0.000 0.000 0.269 188 E C -1.089 175.586 176.600 0.126 0.000 0.937 188 E CA -0.915 55.586 56.400 0.168 0.000 0.793 188 E CB 1.571 31.467 29.700 0.326 0.000 1.314 188 E HN 0.464 nan 8.360 nan 0.000 0.447 189 E N 0.698 120.977 120.200 0.131 0.000 2.392 189 E HA 0.035 4.385 4.350 0.000 0.000 0.264 189 E C 0.831 177.510 176.600 0.132 0.000 1.024 189 E CA 0.172 56.625 56.400 0.088 0.000 0.903 189 E CB 0.686 30.415 29.700 0.047 0.000 0.963 189 E HN 0.513 nan 8.360 nan 0.000 0.432 190 S N 2.110 117.850 115.700 0.067 0.000 2.461 190 S HA 0.013 4.483 4.470 0.000 0.000 0.228 190 S C 1.605 176.199 174.600 -0.009 0.000 1.005 190 S CA 0.276 58.517 58.200 0.069 0.000 0.942 190 S CB 0.042 63.240 63.200 -0.004 0.000 0.776 190 S HN 0.888 nan 8.310 nan 0.000 0.514 191 G N 0.715 109.488 108.800 -0.046 0.000 2.162 191 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 191 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 191 G C -0.137 174.696 174.900 -0.113 0.000 0.976 191 G CA 0.523 45.565 45.100 -0.097 0.000 0.655 191 G HN 0.560 nan 8.290 nan 0.000 0.533 192 L N -0.599 120.562 121.223 -0.104 0.000 2.346 192 L HA 0.537 4.877 4.340 0.000 0.000 0.276 192 L C 1.421 178.199 176.870 -0.153 0.000 1.006 192 L CA -0.654 54.116 54.840 -0.117 0.000 0.817 192 L CB 1.769 43.768 42.059 -0.100 0.000 1.272 192 L HN 0.095 nan 8.230 nan 0.000 0.421 193 K N 1.992 122.259 120.400 -0.222 0.000 2.103 193 K HA -0.011 4.309 4.320 0.000 0.000 0.204 193 K C -0.187 176.077 176.600 -0.559 0.000 1.052 193 K CA 1.211 57.240 56.287 -0.431 0.000 0.945 193 K CB 0.206 32.330 32.500 -0.626 0.000 0.722 193 K HN 0.442 nan 8.250 nan 0.000 0.443 194 Y N 0.327 120.582 120.300 -0.076 0.000 2.631 194 Y HA 0.221 4.771 4.550 0.000 0.000 0.328 194 Y C -0.009 175.815 175.900 -0.127 0.000 1.118 194 Y CA -1.387 56.659 58.100 -0.090 0.000 1.206 194 Y CB 0.647 39.060 38.460 -0.079 0.000 1.337 194 Y HN -0.083 nan 8.280 nan 0.000 0.515 195 Q N 1.379 121.195 119.800 0.025 0.000 2.304 195 Q HA 0.109 4.449 4.340 0.000 0.000 0.301 195 Q C -0.946 174.933 176.000 -0.202 0.000 1.063 195 Q CA 0.490 56.188 55.803 -0.174 0.000 0.947 195 Q CB 0.096 28.683 28.738 -0.252 0.000 1.201 195 Q HN 0.484 nan 8.270 nan 0.000 0.389 196 I N 4.043 124.441 120.570 -0.287 0.000 2.648 196 I HA -0.001 4.169 4.170 0.000 0.000 0.284 196 I C 1.190 177.163 176.117 -0.239 0.000 1.153 196 I CA 0.118 61.289 61.300 -0.214 0.000 1.426 196 I CB 0.658 38.563 38.000 -0.158 0.000 1.381 196 I HN 0.698 nan 8.210 nan 0.000 0.571 197 R N 2.981 123.429 120.500 -0.087 0.000 2.164 197 R HA 0.219 4.559 4.340 0.000 0.000 0.198 197 R C -0.337 176.009 176.300 0.077 0.000 1.028 197 R CA 0.778 56.883 56.100 0.010 0.000 1.083 197 R CB 0.274 30.590 30.300 0.025 0.000 1.026 197 R HN 0.702 nan 8.270 nan 0.000 0.514 198 D N -1.417 119.015 120.400 0.053 0.000 2.570 198 D HA 0.407 5.047 4.640 0.000 0.000 0.244 198 D C -1.866 174.472 176.300 0.063 0.000 1.178 198 D CA -0.480 53.568 54.000 0.080 0.000 0.881 198 D CB 2.389 43.239 40.800 0.082 0.000 1.453 198 D HN -0.118 nan 8.370 nan 0.000 0.447 199 V N 0.431 120.398 119.914 0.088 0.000 2.925 199 V HA 0.914 5.035 4.120 0.000 0.000 0.311 199 V C -1.630 174.543 176.094 0.131 0.000 1.104 199 V CA -0.294 62.066 62.300 0.100 0.000 0.954 199 V CB 1.688 33.566 31.823 0.093 0.000 1.022 199 V HN 0.796 nan 8.190 nan 0.000 0.427 200 A N 6.006 128.931 122.820 0.176 0.000 2.408 200 A HA 0.774 5.094 4.320 0.000 0.000 0.295 200 A C -1.135 176.644 177.584 0.324 0.000 1.040 200 A CA -0.603 51.593 52.037 0.265 0.000 0.707 200 A CB 1.291 20.481 19.000 0.317 0.000 1.235 200 A HN 0.909 nan 8.150 nan 0.000 0.418 201 L N 2.597 123.974 121.223 0.257 0.000 2.456 201 L HA 0.165 4.506 4.340 0.000 0.000 0.272 201 L C 0.210 177.128 176.870 0.080 0.000 1.189 201 L CA -0.098 54.858 54.840 0.192 0.000 0.846 201 L CB 0.409 42.565 42.059 0.161 0.000 1.111 201 L HN 0.587 nan 8.230 nan 0.000 0.475 202 L N 4.006 125.186 121.223 -0.071 0.000 2.483 202 L HA 0.143 4.484 4.340 0.000 0.000 0.276 202 L C -1.940 174.707 176.870 -0.371 0.000 1.213 202 L CA -1.702 52.898 54.840 -0.400 0.000 0.843 202 L CB -0.180 41.730 42.059 -0.250 0.000 1.107 202 L HN 0.365 nan 8.230 nan 0.000 0.487 203 P HA 0.065 nan 4.420 nan 0.000 0.268 203 P C -0.320 176.916 177.300 -0.105 0.000 1.208 203 P CA -0.109 62.834 63.100 -0.263 0.000 0.777 203 P CB 0.557 32.104 31.700 -0.255 0.000 0.875 204 K N 0.975 121.350 120.400 -0.041 0.000 1.844 204 K HA -0.261 4.060 4.320 0.000 0.000 0.160 204 K C 0.677 177.285 176.600 0.013 0.000 1.448 204 K CA 1.314 57.599 56.287 -0.003 0.000 0.446 204 K CB -1.766 30.735 32.500 0.001 0.000 0.635 204 K HN 0.480 nan 8.250 nan 0.000 0.848 205 E N 1.863 122.078 120.200 0.025 0.000 2.370 205 E HA 0.116 4.466 4.350 0.000 0.000 0.194 205 E C 1.092 177.732 176.600 0.067 0.000 1.057 205 E CA 0.262 56.687 56.400 0.042 0.000 1.011 205 E CB 0.038 29.759 29.700 0.036 0.000 1.132 205 E HN 0.322 nan 8.360 nan 0.000 0.450 206 Q N 0.378 120.221 119.800 0.071 0.000 2.432 206 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 206 Q C -0.320 175.807 176.000 0.213 0.000 0.945 206 Q CA 0.226 56.113 55.803 0.139 0.000 0.924 206 Q CB 0.376 29.190 28.738 0.126 0.000 1.016 206 Q HN 0.103 nan 8.270 nan 0.000 0.503 207 E N 0.149 120.452 120.200 0.172 0.000 2.291 207 E HA -0.184 4.167 4.350 0.000 0.000 0.181 207 E C -0.106 176.628 176.600 0.224 0.000 1.480 207 E CA 1.051 57.618 56.400 0.279 0.000 0.674 207 E CB -1.553 28.299 29.700 0.253 0.000 1.108 207 E HN 0.556 nan 8.360 nan 0.000 0.357 208 G N -0.061 108.693 108.800 -0.076 0.000 2.490 208 G HA2 0.619 4.579 3.960 0.000 0.000 0.308 208 G HA3 0.619 4.579 3.960 0.000 0.000 0.308 208 G C -1.498 173.097 174.900 -0.508 0.000 1.286 208 G CA -0.225 44.417 45.100 -0.764 0.000 0.825 208 G HN 0.325 nan 8.290 nan 0.000 0.479 209 Y N -2.426 117.468 120.300 -0.676 0.000 2.609 209 Y HA 0.856 5.406 4.550 0.000 0.000 0.336 209 Y C -0.350 175.372 175.900 -0.297 0.000 1.129 209 Y CA -1.340 56.555 58.100 -0.343 0.000 1.040 209 Y CB 1.348 39.644 38.460 -0.274 0.000 1.310 209 Y HN 1.221 nan 8.280 nan 0.000 0.460 210 A N 1.057 123.890 122.820 0.021 0.000 2.355 210 A HA 0.814 5.134 4.320 0.000 0.000 0.317 210 A C -1.342 176.253 177.584 0.019 0.000 1.094 210 A CA -0.631 51.363 52.037 -0.071 0.000 0.764 210 A CB 0.847 19.832 19.000 -0.024 0.000 1.230 210 A HN 0.930 nan 8.150 nan 0.000 0.448 211 C N 1.444 120.706 119.300 -0.064 0.000 2.507 211 C HA 0.845 5.305 4.460 0.000 0.000 0.319 211 C C 0.707 175.620 174.990 -0.128 0.000 1.208 211 C CA -0.485 58.509 59.018 -0.040 0.000 1.619 211 C CB 1.467 29.205 27.740 -0.003 0.000 2.230 211 C HN 1.012 nan 8.230 nan 0.000 0.492 212 S N 1.546 117.192 115.700 -0.090 0.000 2.638 212 S HA 0.868 5.338 4.470 0.000 0.000 0.298 212 S C -0.392 174.160 174.600 -0.079 0.000 1.111 212 S CA -0.402 57.732 58.200 -0.111 0.000 1.027 212 S CB 1.530 64.692 63.200 -0.064 0.000 1.064 212 S HN 1.036 nan 8.310 nan 0.000 0.525 213 S N 0.616 116.270 115.700 -0.076 0.000 2.689 213 S HA 0.488 4.958 4.470 0.000 0.000 0.306 213 S C 1.091 175.673 174.600 -0.030 0.000 1.104 213 S CA -0.799 57.370 58.200 -0.051 0.000 0.973 213 S CB 0.504 63.690 63.200 -0.024 0.000 1.121 213 S HN 1.110 nan 8.310 nan 0.000 0.523 214 I N -1.477 119.072 120.570 -0.035 0.000 2.916 214 I HA 0.051 4.222 4.170 0.000 0.000 0.267 214 I C 0.845 176.922 176.117 -0.067 0.000 1.263 214 I CA 0.977 62.246 61.300 -0.052 0.000 1.471 214 I CB -0.541 37.411 38.000 -0.079 0.000 1.089 214 I HN 0.682 nan 8.210 nan 0.000 0.468 215 D N 0.996 121.374 120.400 -0.037 0.000 2.424 215 D HA 0.159 4.799 4.640 0.000 0.000 0.220 215 D C 1.415 177.737 176.300 0.037 0.000 1.150 215 D CA 0.186 54.166 54.000 -0.033 0.000 0.831 215 D CB 0.137 40.908 40.800 -0.049 0.000 0.981 215 D HN 0.449 nan 8.370 nan 0.000 0.500 216 G N 0.911 109.731 108.800 0.032 0.000 2.160 216 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 216 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 216 G C 0.062 174.972 174.900 0.016 0.000 1.022 216 G CA -0.176 44.963 45.100 0.065 0.000 0.741 216 G HN 0.448 nan 8.290 nan 0.000 0.508 217 R N -1.238 119.224 120.500 -0.063 0.000 2.758 217 R HA 0.738 5.078 4.340 0.000 0.000 0.265 217 R C -0.404 175.683 176.300 -0.354 0.000 1.016 217 R CA -0.822 55.159 56.100 -0.197 0.000 1.040 217 R CB 2.083 32.294 30.300 -0.148 0.000 1.152 217 R HN 0.088 nan 8.270 nan 0.000 0.503 218 V N 1.001 120.491 119.914 -0.706 0.000 2.604 218 V HA 0.612 4.732 4.120 0.000 0.000 0.305 218 V C -0.638 174.979 176.094 -0.796 0.000 1.043 218 V CA -0.759 61.049 62.300 -0.819 0.000 0.888 218 V CB 1.765 32.874 31.823 -1.190 0.000 0.995 218 V HN 0.918 nan 8.190 nan 0.000 0.429 219 A N 4.338 126.847 122.820 -0.518 0.000 2.342 219 A HA 0.883 5.203 4.320 0.000 0.000 0.323 219 A C -0.966 176.309 177.584 -0.516 0.000 1.125 219 A CA -0.552 51.210 52.037 -0.458 0.000 0.785 219 A CB 1.659 20.479 19.000 -0.300 0.000 1.221 219 A HN 0.667 nan 8.150 nan 0.000 0.463 220 V N 3.020 122.521 119.914 -0.689 0.000 2.417 220 V HA 0.493 4.613 4.120 0.000 0.000 0.291 220 V C -0.366 175.255 176.094 -0.788 0.000 1.024 220 V CA -0.528 61.282 62.300 -0.817 0.000 0.861 220 V CB 1.359 32.513 31.823 -1.116 0.000 0.985 220 V HN 0.932 nan 8.190 nan 0.000 0.436 221 E N 2.972 122.536 120.200 -1.060 0.000 2.312 221 E HA 0.615 4.965 4.350 0.000 0.000 0.267 221 E C -1.576 174.248 176.600 -1.294 0.000 0.894 221 E CA -0.518 55.283 56.400 -0.998 0.000 0.773 221 E CB 2.956 31.942 29.700 -1.189 0.000 1.241 221 E HN 0.461 nan 8.360 nan 0.000 0.432 222 F N 0.596 120.257 119.950 -0.483 0.000 2.495 222 F HA 0.405 4.932 4.527 0.000 0.000 0.327 222 F C 0.269 175.913 175.800 -0.259 0.000 1.103 222 F CA -0.841 56.946 58.000 -0.354 0.000 0.949 222 F CB 0.968 39.883 39.000 -0.142 0.000 1.142 222 F HN 0.333 nan 8.300 nan 0.000 0.457 223 F N 1.620 121.613 119.950 0.070 0.000 2.563 223 F HA 0.125 4.652 4.527 0.001 0.000 0.363 223 F C 0.587 176.439 175.800 0.086 0.000 1.123 223 F CA 0.279 58.298 58.000 0.031 0.000 1.307 223 F CB 0.414 39.324 39.000 -0.150 0.000 1.115 223 F HN 0.377 nan 8.300 nan 0.000 0.592 224 D N 2.003 122.590 120.400 0.311 0.000 2.735 224 D HA 0.139 4.779 4.640 0.000 0.000 0.291 224 D C 0.157 176.601 176.300 0.240 0.000 1.205 224 D CA -0.270 53.863 54.000 0.221 0.000 0.777 224 D CB -0.003 40.904 40.800 0.178 0.000 1.234 224 D HN 0.316 nan 8.370 nan 0.000 0.520 225 D N 0.572 121.110 120.400 0.230 0.000 2.219 225 D HA -0.101 4.540 4.640 0.000 0.000 0.205 225 D C 1.149 177.570 176.300 0.202 0.000 0.970 225 D CA 0.990 55.153 54.000 0.271 0.000 0.851 225 D CB 0.349 41.273 40.800 0.206 0.000 0.943 225 D HN 0.556 nan 8.370 nan 0.000 0.488 226 Q N -0.817 119.071 119.800 0.147 0.000 2.282 226 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 226 Q C 0.624 176.684 176.000 0.100 0.000 0.878 226 Q CA 0.233 56.101 55.803 0.108 0.000 0.944 226 Q CB 1.227 30.015 28.738 0.083 0.000 1.100 226 Q HN 0.171 nan 8.270 nan 0.000 0.509 227 G N 1.836 110.707 108.800 0.119 0.000 2.289 227 G HA2 -0.217 3.744 3.960 0.000 0.000 0.280 227 G HA3 -0.217 3.744 3.960 0.000 0.000 0.280 227 G C -0.012 174.947 174.900 0.098 0.000 1.089 227 G CA 0.281 45.450 45.100 0.115 0.000 0.939 227 G HN 0.287 nan 8.290 nan 0.000 0.499 228 D N -0.416 120.042 120.400 0.097 0.000 2.333 228 D HA 0.054 4.694 4.640 0.000 0.000 0.208 228 D C 0.438 176.794 176.300 0.092 0.000 0.984 228 D CA 0.597 54.646 54.000 0.081 0.000 0.873 228 D CB 0.464 41.306 40.800 0.070 0.000 0.935 228 D HN 0.430 nan 8.370 nan 0.000 0.521 229 D N 0.438 120.905 120.400 0.112 0.000 2.434 229 D HA -0.061 4.579 4.640 0.000 0.000 0.275 229 D C -0.325 176.073 176.300 0.163 0.000 1.172 229 D CA -0.854 53.217 54.000 0.117 0.000 0.916 229 D CB -0.145 40.706 40.800 0.085 0.000 1.041 229 D HN -0.080 nan 8.370 nan 0.000 0.501 230 Y N 5.335 125.658 120.300 0.038 0.000 2.765 230 Y HA -0.277 4.273 4.550 0.000 0.000 0.357 230 Y C 0.910 176.833 175.900 0.038 0.000 1.183 230 Y CA 0.536 58.657 58.100 0.035 0.000 1.885 230 Y CB -1.556 36.919 38.460 0.026 0.000 1.825 230 Y HN 0.527 nan 8.280 nan 0.000 0.361 231 N N 0.330 119.102 118.700 0.121 0.000 2.661 231 N HA -0.339 4.401 4.740 0.000 0.000 0.249 231 N C 0.349 175.852 175.510 -0.012 0.000 1.142 231 N CA 1.280 54.358 53.050 0.048 0.000 0.727 231 N CB -1.846 36.658 38.487 0.030 0.000 1.099 231 N HN 0.724 nan 8.380 nan 0.000 0.558 232 S N -4.603 111.091 115.700 -0.010 0.000 2.462 232 S HA 0.150 4.620 4.470 0.000 0.000 0.269 232 S C 1.392 175.997 174.600 0.008 0.000 1.005 232 S CA 0.617 58.802 58.200 -0.026 0.000 1.260 232 S CB -0.237 62.897 63.200 -0.110 0.000 0.990 232 S HN 0.115 nan 8.310 nan 0.000 0.477 233 S N 2.745 118.450 115.700 0.009 0.000 2.406 233 S HA -0.196 4.274 4.470 0.000 0.000 0.242 233 S C 1.562 176.174 174.600 0.020 0.000 1.079 233 S CA 2.138 60.341 58.200 0.006 0.000 1.133 233 S CB -0.454 62.743 63.200 -0.004 0.000 1.005 233 S HN 0.596 nan 8.310 nan 0.000 0.443 234 K N 0.958 121.373 120.400 0.024 0.000 2.404 234 K HA 0.056 4.377 4.320 0.000 0.000 0.194 234 K C 0.724 177.495 176.600 0.285 0.000 1.023 234 K CA -0.153 56.136 56.287 0.003 0.000 1.094 234 K CB 0.195 32.479 32.500 -0.359 0.000 0.841 234 K HN 0.471 nan 8.250 nan 0.000 0.523 235 R N 0.862 121.516 120.500 0.257 0.000 2.738 235 R HA 0.193 4.533 4.340 0.000 0.000 0.268 235 R C -0.338 176.147 176.300 0.310 0.000 1.062 235 R CA -0.145 56.087 56.100 0.220 0.000 1.158 235 R CB 0.100 30.422 30.300 0.036 0.000 1.046 235 R HN -0.108 nan 8.270 nan 0.000 0.493 236 F N -2.302 117.680 119.950 0.053 0.000 2.773 236 F HA 0.803 5.330 4.527 0.000 0.000 0.314 236 F C -1.838 173.973 175.800 0.018 0.000 1.160 236 F CA -0.982 57.047 58.000 0.048 0.000 0.920 236 F CB 1.049 40.104 39.000 0.091 0.000 1.323 236 F HN 0.856 nan 8.300 nan 0.000 0.457 237 A N 1.141 124.044 122.820 0.140 0.000 2.594 237 A HA 0.959 5.279 4.320 0.000 0.000 0.291 237 A C -1.818 175.862 177.584 0.159 0.000 1.105 237 A CA -0.656 51.343 52.037 -0.063 0.000 0.694 237 A CB 1.786 20.697 19.000 -0.147 0.000 1.291 237 A HN 1.606 nan 8.150 nan 0.000 0.410 238 F N -1.445 118.438 119.950 -0.111 0.000 2.713 238 F HA 0.755 5.283 4.527 0.000 0.000 0.311 238 F C -0.581 175.127 175.800 -0.152 0.000 1.141 238 F CA -0.944 56.981 58.000 -0.124 0.000 0.939 238 F CB 1.309 40.187 39.000 -0.203 0.000 1.325 238 F HN 0.750 nan 8.300 nan 0.000 0.453 239 R N 0.856 121.435 120.500 0.132 0.000 2.441 239 R HA 0.512 4.852 4.340 0.000 0.000 0.284 239 R C -0.824 175.604 176.300 0.213 0.000 1.070 239 R CA -0.234 55.932 56.100 0.110 0.000 1.047 239 R CB 1.136 31.520 30.300 0.139 0.000 1.016 239 R HN 1.020 nan 8.270 nan 0.000 0.477 240 C N 2.136 121.555 119.300 0.198 0.000 3.392 240 C HA 0.220 4.680 4.460 0.000 0.000 0.301 240 C C 0.003 175.189 174.990 0.326 0.000 1.354 240 C CA -0.374 58.859 59.018 0.358 0.000 1.732 240 C CB -1.144 26.782 27.740 0.310 0.000 2.269 240 C HN 0.796 nan 8.230 nan 0.000 0.673 241 H N 1.205 120.363 119.070 0.147 0.000 2.539 241 H HA 0.609 5.166 4.556 0.000 0.000 0.332 241 H C -0.139 175.223 175.328 0.056 0.000 1.031 241 H CA -0.153 55.943 56.048 0.079 0.000 1.206 241 H CB 0.405 30.205 29.762 0.065 0.000 1.446 241 H HN 0.050 nan 8.280 nan 0.000 0.496 242 R N 5.042 125.244 120.500 -0.496 0.000 2.267 242 R HA 0.246 4.586 4.340 0.000 0.000 0.319 242 R C -0.618 175.259 176.300 -0.705 0.000 1.067 242 R CA -0.413 55.443 56.100 -0.408 0.000 0.936 242 R CB -0.062 30.111 30.300 -0.211 0.000 1.006 242 R HN 0.708 nan 8.270 nan 0.000 0.452 243 L N 4.826 125.826 121.223 -0.371 0.000 2.514 243 L HA 0.087 4.428 4.340 0.000 0.000 0.280 243 L C 0.154 176.940 176.870 -0.140 0.000 1.223 243 L CA 0.481 55.208 54.840 -0.188 0.000 0.864 243 L CB 0.025 42.063 42.059 -0.036 0.000 1.118 243 L HN 0.943 nan 8.230 nan 0.000 0.494 244 N N 0.853 119.516 118.700 -0.062 0.000 2.859 244 N HA 0.249 4.989 4.740 0.000 0.000 0.250 244 N C -0.054 175.465 175.510 0.014 0.000 1.341 244 N CA -0.923 52.106 53.050 -0.035 0.000 0.881 244 N CB 0.795 39.242 38.487 -0.066 0.000 1.516 244 N HN 0.332 nan 8.380 nan 0.000 0.503 245 L N -0.056 121.174 121.223 0.011 0.000 2.275 245 L HA 0.016 4.356 4.340 0.000 0.000 0.215 245 L C 1.709 178.601 176.870 0.037 0.000 1.119 245 L CA 0.922 55.778 54.840 0.026 0.000 0.790 245 L CB -0.356 41.713 42.059 0.017 0.000 0.919 245 L HN 0.616 nan 8.230 nan 0.000 0.443 246 K N -0.597 119.820 120.400 0.029 0.000 2.305 246 K HA 0.004 4.324 4.320 0.000 0.000 0.199 246 K C -0.148 176.492 176.600 0.068 0.000 1.047 246 K CA 0.446 56.756 56.287 0.039 0.000 0.976 246 K CB 0.112 32.626 32.500 0.024 0.000 0.765 246 K HN 0.188 nan 8.250 nan 0.000 0.474 247 D N 1.674 122.119 120.400 0.074 0.000 2.500 247 D HA 0.017 4.657 4.640 0.000 0.000 0.219 247 D C 0.719 177.170 176.300 0.252 0.000 1.137 247 D CA 0.169 54.249 54.000 0.135 0.000 0.946 247 D CB 1.363 42.102 40.800 -0.102 0.000 1.022 247 D HN 0.140 nan 8.370 nan 0.000 0.518 248 T N -1.525 113.164 114.554 0.225 0.000 3.107 248 T HA 0.033 4.383 4.350 0.000 0.000 0.249 248 T C 0.833 175.611 174.700 0.131 0.000 1.096 248 T CA -0.446 61.748 62.100 0.158 0.000 1.012 248 T CB 0.119 69.040 68.868 0.088 0.000 0.977 248 T HN -0.043 nan 8.240 nan 0.000 0.527 249 N N 1.492 120.274 118.700 0.137 0.000 2.415 249 N HA 0.253 4.993 4.740 0.000 0.000 0.248 249 N C 1.243 176.675 175.510 -0.130 0.000 1.271 249 N CA -0.391 52.573 53.050 -0.142 0.000 0.913 249 N CB 0.670 38.821 38.487 -0.561 0.000 1.129 249 N HN 0.147 nan 8.380 nan 0.000 0.444 250 L N -0.150 120.971 121.223 -0.169 0.000 2.201 250 L HA 0.044 4.384 4.340 0.000 0.000 0.212 250 L C 0.808 177.585 176.870 -0.155 0.000 1.105 250 L CA 0.782 55.548 54.840 -0.123 0.000 0.775 250 L CB -0.202 41.779 42.059 -0.131 0.000 0.913 250 L HN 0.546 nan 8.230 nan 0.000 0.440 251 A N -1.766 120.878 122.820 -0.295 0.000 2.572 251 A HA 0.632 4.953 4.320 0.000 0.000 0.295 251 A C -1.856 175.425 177.584 -0.504 0.000 1.072 251 A CA -0.335 51.544 52.037 -0.262 0.000 0.691 251 A CB 0.921 19.778 19.000 -0.238 0.000 1.291 251 A HN 0.056 nan 8.150 nan 0.000 0.404 252 Y N 1.324 121.500 120.300 -0.207 0.000 2.749 252 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 252 Y C -2.479 173.360 175.900 -0.102 0.000 1.015 252 Y CA -2.009 55.961 58.100 -0.217 0.000 1.270 252 Y CB 1.365 39.522 38.460 -0.503 0.000 1.097 252 Y HN 0.442 nan 8.280 nan 0.000 0.571 253 P HA -0.070 nan 4.420 nan 0.000 0.266 253 P C -0.397 176.950 177.300 0.079 0.000 1.193 253 P CA 0.184 63.300 63.100 0.027 0.000 0.770 253 P CB 0.843 32.551 31.700 0.014 0.000 0.836 254 V N 4.629 124.582 119.914 0.065 0.000 2.368 254 V HA 0.082 4.203 4.120 0.000 0.000 0.266 254 V C 1.310 177.447 176.094 0.071 0.000 1.045 254 V CA 0.079 62.427 62.300 0.081 0.000 0.899 254 V CB 0.450 32.309 31.823 0.061 0.000 1.006 254 V HN 0.527 nan 8.190 nan 0.000 0.470 255 N N 2.460 121.216 118.700 0.092 0.000 2.333 255 N HA 0.002 4.742 4.740 0.000 0.000 0.178 255 N C 0.656 176.227 175.510 0.102 0.000 1.018 255 N CA 0.559 53.672 53.050 0.104 0.000 0.882 255 N CB 0.530 39.087 38.487 0.117 0.000 0.984 255 N HN 0.595 nan 8.380 nan 0.000 0.434 256 S N 0.073 115.826 115.700 0.089 0.000 2.566 256 S HA 0.597 5.068 4.470 0.000 0.000 0.273 256 S C -1.312 173.336 174.600 0.079 0.000 1.157 256 S CA -0.896 57.354 58.200 0.082 0.000 0.938 256 S CB 0.607 63.850 63.200 0.071 0.000 1.087 256 S HN 0.178 nan 8.310 nan 0.000 0.474 257 I N 0.911 121.521 120.570 0.066 0.000 2.647 257 I HA 0.858 5.029 4.170 0.000 0.000 0.295 257 I C -1.170 174.970 176.117 0.039 0.000 1.078 257 I CA -0.570 60.758 61.300 0.047 0.000 1.048 257 I CB 2.213 40.207 38.000 -0.009 0.000 1.239 257 I HN 0.449 nan 8.210 nan 0.000 0.421 258 E N 4.326 124.547 120.200 0.035 0.000 2.372 258 E HA 0.445 4.795 4.350 0.000 0.000 0.279 258 E C -1.785 174.863 176.600 0.080 0.000 0.946 258 E CA -0.475 55.972 56.400 0.079 0.000 0.769 258 E CB 2.720 32.480 29.700 0.101 0.000 1.230 258 E HN 0.553 nan 8.360 nan 0.000 0.442 259 F N 1.236 121.341 119.950 0.260 0.000 2.385 259 F HA 0.209 4.737 4.527 0.001 0.000 0.336 259 F C 1.327 177.303 175.800 0.294 0.000 1.100 259 F CA -0.433 57.756 58.000 0.314 0.000 1.116 259 F CB 1.189 40.328 39.000 0.232 0.000 1.166 259 F HN 0.212 nan 8.300 nan 0.000 0.511 260 S N 3.342 119.384 115.700 0.569 0.000 2.565 260 S HA 0.258 4.728 4.470 0.000 0.000 0.274 260 S C -1.859 172.894 174.600 0.255 0.000 1.309 260 S CA -1.135 57.295 58.200 0.383 0.000 1.043 260 S CB 1.301 64.755 63.200 0.424 0.000 0.939 260 S HN 0.457 nan 8.310 nan 0.000 0.504 261 P HA -0.026 nan 4.420 nan 0.000 0.222 261 P C 1.032 178.359 177.300 0.046 0.000 1.153 261 P CA 0.794 63.959 63.100 0.107 0.000 0.798 261 P CB 0.219 31.978 31.700 0.098 0.000 0.796 262 R N -0.627 119.858 120.500 -0.025 0.000 2.048 262 R HA 0.047 4.387 4.340 0.000 0.000 0.224 262 R C 2.485 178.772 176.300 -0.021 0.000 1.163 262 R CA 1.099 57.163 56.100 -0.060 0.000 0.956 262 R CB -0.750 29.439 30.300 -0.186 0.000 0.849 262 R HN 0.382 nan 8.270 nan 0.000 0.435 263 H N 0.412 119.338 119.070 -0.240 0.000 2.551 263 H HA 0.168 4.724 4.556 0.000 0.000 0.266 263 H C -0.020 175.006 175.328 -0.503 0.000 0.964 263 H CA -0.130 55.584 56.048 -0.556 0.000 1.180 263 H CB 0.393 29.467 29.762 -1.147 0.000 1.408 263 H HN 0.050 nan 8.280 nan 0.000 0.563 264 K N 0.246 120.635 120.400 -0.020 0.000 3.069 264 K HA -0.172 4.148 4.320 0.000 0.000 0.267 264 K C -1.061 175.806 176.600 0.445 0.000 1.082 264 K CA 0.094 56.498 56.287 0.195 0.000 0.782 264 K CB -1.477 31.082 32.500 0.099 0.000 1.230 264 K HN 0.113 nan 8.250 nan 0.000 0.488 265 F N 0.555 120.783 119.950 0.463 0.000 2.371 265 F HA 0.336 4.864 4.527 0.001 0.000 0.329 265 F C 0.848 176.871 175.800 0.372 0.000 1.107 265 F CA -1.498 56.717 58.000 0.358 0.000 1.137 265 F CB 0.433 39.527 39.000 0.156 0.000 1.214 265 F HN -0.038 nan 8.300 nan 0.000 0.536 266 L N 3.324 124.770 121.223 0.371 0.000 2.281 266 L HA 0.334 4.674 4.340 0.000 0.000 0.285 266 L C -1.343 175.602 176.870 0.124 0.000 1.074 266 L CA -0.267 54.569 54.840 -0.006 0.000 0.817 266 L CB -0.165 41.821 42.059 -0.122 0.000 1.168 266 L HN 0.337 nan 8.230 nan 0.000 0.434 267 Y N 2.513 122.914 120.300 0.169 0.000 2.330 267 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 267 Y C 0.546 176.567 175.900 0.201 0.000 1.036 267 Y CA -0.580 57.663 58.100 0.238 0.000 1.125 267 Y CB 1.741 40.316 38.460 0.191 0.000 1.194 267 Y HN 0.656 nan 8.280 nan 0.000 0.469 268 T N -0.096 114.701 114.554 0.404 0.000 2.824 268 T HA 0.856 5.206 4.350 0.000 0.000 0.282 268 T C -0.602 174.259 174.700 0.268 0.000 0.993 268 T CA -1.004 61.289 62.100 0.323 0.000 0.967 268 T CB 1.531 70.653 68.868 0.423 0.000 0.960 268 T HN 0.766 nan 8.240 nan 0.000 0.441 269 A N 2.430 125.359 122.820 0.182 0.000 2.258 269 A HA 0.803 5.123 4.320 0.000 0.000 0.316 269 A C 0.561 178.229 177.584 0.141 0.000 1.279 269 A CA -0.669 51.452 52.037 0.139 0.000 0.876 269 A CB 0.275 19.322 19.000 0.077 0.000 1.170 269 A HN 1.267 nan 8.150 nan 0.000 0.520 270 G N 0.730 109.625 108.800 0.159 0.000 2.367 270 G HA2 0.433 4.394 3.960 0.000 0.000 0.314 270 G HA3 0.433 4.394 3.960 0.000 0.000 0.314 270 G C 0.738 175.730 174.900 0.153 0.000 1.130 270 G CA -0.034 45.166 45.100 0.167 0.000 0.864 270 G HN 0.637 nan 8.290 nan 0.000 0.486 271 S N 0.710 116.512 115.700 0.170 0.000 2.419 271 S HA -0.146 4.324 4.470 0.000 0.000 0.235 271 S C 1.904 176.663 174.600 0.264 0.000 1.019 271 S CA 1.560 59.877 58.200 0.194 0.000 0.982 271 S CB -0.078 63.225 63.200 0.172 0.000 0.789 271 S HN 0.849 nan 8.310 nan 0.000 0.490 272 D N 0.240 120.777 120.400 0.229 0.000 2.363 272 D HA 0.165 4.805 4.640 0.000 0.000 0.226 272 D C 1.240 177.600 176.300 0.099 0.000 1.020 272 D CA 0.762 54.812 54.000 0.083 0.000 0.892 272 D CB -0.689 40.063 40.800 -0.080 0.000 0.900 272 D HN 0.379 nan 8.370 nan 0.000 0.531 273 G N -0.179 108.699 108.800 0.129 0.000 2.176 273 G HA2 -0.223 3.738 3.960 0.000 0.000 0.253 273 G HA3 -0.223 3.738 3.960 0.000 0.000 0.253 273 G C -0.019 174.969 174.900 0.147 0.000 0.979 273 G CA 0.202 45.378 45.100 0.128 0.000 0.641 273 G HN 0.346 nan 8.290 nan 0.000 0.530 274 I N 1.592 122.251 120.570 0.147 0.000 2.359 274 I HA 0.477 4.647 4.170 0.000 0.000 0.294 274 I C 0.688 176.929 176.117 0.205 0.000 0.987 274 I CA -1.327 60.070 61.300 0.162 0.000 1.225 274 I CB 1.233 39.309 38.000 0.127 0.000 1.366 274 I HN 0.022 nan 8.210 nan 0.000 0.466 275 I N 5.227 125.953 120.570 0.260 0.000 2.331 275 I HA 0.263 4.433 4.170 0.000 0.000 0.292 275 I C 0.332 176.664 176.117 0.359 0.000 0.998 275 I CA 0.022 61.506 61.300 0.306 0.000 1.267 275 I CB 1.184 39.336 38.000 0.253 0.000 1.386 275 I HN 0.512 nan 8.210 nan 0.000 0.476 276 S N 4.631 120.486 115.700 0.258 0.000 2.607 276 S HA 0.475 4.946 4.470 0.000 0.000 0.303 276 S C -1.030 173.471 174.600 -0.164 0.000 1.086 276 S CA -0.584 57.595 58.200 -0.035 0.000 0.995 276 S CB 2.160 65.244 63.200 -0.193 0.000 1.084 276 S HN 0.732 nan 8.310 nan 0.000 0.507 277 C N 3.046 122.012 119.300 -0.556 0.000 2.369 277 C HA 0.825 5.285 4.460 0.000 0.000 0.322 277 C C -1.818 172.686 174.990 -0.809 0.000 1.258 277 C CA -0.762 57.838 59.018 -0.696 0.000 1.487 277 C CB -0.915 26.478 27.740 -0.578 0.000 2.165 277 C HN 0.882 nan 8.230 nan 0.000 0.483 278 W N 4.679 125.773 121.300 -0.343 0.000 2.785 278 W HA 0.408 5.068 4.660 0.000 0.000 0.333 278 W C -0.087 176.284 176.519 -0.247 0.000 1.062 278 W CA -0.557 56.611 57.345 -0.296 0.000 1.233 278 W CB 0.864 30.210 29.460 -0.190 0.000 1.413 278 W HN 0.630 nan 8.180 nan 0.000 0.489 279 N N 3.272 121.925 118.700 -0.078 0.000 2.462 279 N HA 0.183 4.923 4.740 0.000 0.000 0.242 279 N C 0.375 175.986 175.510 0.168 0.000 1.010 279 N CA -0.019 53.056 53.050 0.043 0.000 0.939 279 N CB 0.830 39.248 38.487 -0.114 0.000 1.127 279 N HN 0.620 nan 8.380 nan 0.000 0.509 280 L N 2.273 123.693 121.223 0.328 0.000 2.376 280 L HA -0.071 4.269 4.340 0.000 0.000 0.219 280 L C 1.546 178.583 176.870 0.278 0.000 1.133 280 L CA 0.662 55.741 54.840 0.398 0.000 0.816 280 L CB 0.021 42.417 42.059 0.561 0.000 0.933 280 L HN 0.458 nan 8.230 nan 0.000 0.449 281 Q N -0.388 119.539 119.800 0.212 0.000 2.137 281 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 281 Q C 2.204 178.208 176.000 0.007 0.000 0.960 281 Q CA 1.848 57.722 55.803 0.120 0.000 0.847 281 Q CB -0.188 28.628 28.738 0.130 0.000 0.915 281 Q HN 0.506 nan 8.270 nan 0.000 0.448 282 T N -3.100 111.452 114.554 -0.003 0.000 3.060 282 T HA 0.216 4.566 4.350 0.000 0.000 0.249 282 T C 0.076 174.702 174.700 -0.123 0.000 1.079 282 T CA -0.342 61.720 62.100 -0.063 0.000 1.013 282 T CB 0.099 68.942 68.868 -0.042 0.000 0.975 282 T HN 0.204 nan 8.240 nan 0.000 0.518 283 R N 1.133 121.547 120.500 -0.143 0.000 3.267 283 R HA -0.092 4.248 4.340 0.000 0.000 0.254 283 R C -1.039 175.186 176.300 -0.124 0.000 0.993 283 R CA 0.374 56.350 56.100 -0.205 0.000 0.670 283 R CB -1.546 28.530 30.300 -0.374 0.000 1.125 283 R HN 0.376 nan 8.270 nan 0.000 0.434 284 K N 1.236 121.590 120.400 -0.076 0.000 2.371 284 K HA 0.317 4.637 4.320 0.000 0.000 0.251 284 K C -0.125 176.425 176.600 -0.084 0.000 0.934 284 K CA -0.934 55.305 56.287 -0.079 0.000 0.798 284 K CB 2.169 34.597 32.500 -0.120 0.000 1.204 284 K HN 0.054 nan 8.250 nan 0.000 0.427 285 K N 3.582 123.885 120.400 -0.162 0.000 2.349 285 K HA 0.116 4.436 4.320 0.000 0.000 0.288 285 K C 0.911 177.234 176.600 -0.462 0.000 1.058 285 K CA -0.295 55.683 56.287 -0.515 0.000 0.953 285 K CB 0.472 32.575 32.500 -0.662 0.000 0.997 285 K HN 0.372 nan 8.250 nan 0.000 0.477 286 I N 3.440 123.672 120.570 -0.563 0.000 2.339 286 I HA -0.114 4.056 4.170 0.000 0.000 0.245 286 I C 0.630 176.493 176.117 -0.422 0.000 1.096 286 I CA 1.342 62.347 61.300 -0.492 0.000 1.408 286 I CB -0.866 36.741 38.000 -0.655 0.000 1.092 286 I HN 0.705 nan 8.210 nan 0.000 0.423 287 K N 0.032 120.135 120.400 -0.494 0.000 2.642 287 K HA 0.353 4.673 4.320 0.000 0.000 0.290 287 K C -1.342 174.987 176.600 -0.452 0.000 1.006 287 K CA -0.773 55.255 56.287 -0.432 0.000 0.869 287 K CB 1.390 33.633 32.500 -0.429 0.000 1.499 287 K HN -0.255 nan 8.250 nan 0.000 0.403 288 N N 0.565 119.055 118.700 -0.350 0.000 2.487 288 N HA 0.449 5.189 4.740 0.000 0.000 0.292 288 N C -1.168 174.184 175.510 -0.263 0.000 1.108 288 N CA -0.470 52.446 53.050 -0.223 0.000 0.956 288 N CB 0.417 38.819 38.487 -0.143 0.000 1.176 288 N HN 0.360 nan 8.380 nan 0.000 0.484 289 F N 0.837 120.766 119.950 -0.036 0.000 2.382 289 F HA 0.443 4.970 4.527 0.000 0.000 0.331 289 F C 1.363 177.084 175.800 -0.131 0.000 1.121 289 F CA -0.744 57.225 58.000 -0.050 0.000 1.183 289 F CB 0.472 39.498 39.000 0.044 0.000 1.207 289 F HN 0.378 nan 8.300 nan 0.000 0.555 290 A N 2.788 125.572 122.820 -0.060 0.000 2.448 290 A HA 0.184 4.505 4.320 0.000 0.000 0.239 290 A C 0.235 177.644 177.584 -0.291 0.000 1.080 290 A CA -0.530 51.403 52.037 -0.174 0.000 0.779 290 A CB 0.009 18.872 19.000 -0.229 0.000 1.026 290 A HN 0.779 nan 8.150 nan 0.000 0.499 291 K N 0.080 120.363 120.400 -0.195 0.000 2.355 291 K HA 0.191 4.512 4.320 0.000 0.000 0.270 291 K C -0.309 176.093 176.600 -0.330 0.000 1.003 291 K CA 0.281 56.481 56.287 -0.146 0.000 0.957 291 K CB 0.210 32.690 32.500 -0.033 0.000 0.939 291 K HN 0.620 nan 8.250 nan 0.000 0.482 292 F N 0.790 120.660 119.950 -0.134 0.000 2.374 292 F HA -0.001 4.527 4.527 0.000 0.000 0.291 292 F C 0.743 176.497 175.800 -0.077 0.000 1.084 292 F CA 0.059 57.913 58.000 -0.244 0.000 1.413 292 F CB 0.078 38.756 39.000 -0.536 0.000 1.099 292 F HN 0.675 nan 8.300 nan 0.000 0.534 293 N N -2.522 116.267 118.700 0.149 0.000 3.387 293 N HA 0.072 4.812 4.740 0.000 0.000 0.294 293 N C -0.250 175.318 175.510 0.097 0.000 1.519 293 N CA -0.559 52.564 53.050 0.122 0.000 0.875 293 N CB 0.289 38.870 38.487 0.157 0.000 1.657 293 N HN -0.301 nan 8.380 nan 0.000 0.527 294 E N -0.508 119.743 120.200 0.085 0.000 2.502 294 E HA 0.121 4.471 4.350 0.000 0.000 0.194 294 E C -0.590 176.064 176.600 0.089 0.000 1.062 294 E CA 0.405 56.852 56.400 0.078 0.000 0.867 294 E CB -0.253 29.488 29.700 0.067 0.000 0.888 294 E HN 0.450 nan 8.360 nan 0.000 0.510 295 D N 0.052 120.507 120.400 0.091 0.000 2.506 295 D HA 0.079 4.719 4.640 0.000 0.000 0.272 295 D C 0.018 176.372 176.300 0.090 0.000 1.214 295 D CA -0.292 53.760 54.000 0.086 0.000 1.067 295 D CB 0.930 41.770 40.800 0.068 0.000 1.117 295 D HN -0.189 nan 8.370 nan 0.000 0.578 296 S N -0.371 115.377 115.700 0.080 0.000 2.548 296 S HA 0.215 4.686 4.470 0.000 0.000 0.277 296 S C -0.351 174.270 174.600 0.034 0.000 1.315 296 S CA -0.736 57.513 58.200 0.082 0.000 1.050 296 S CB 0.405 63.662 63.200 0.094 0.000 0.918 296 S HN 0.162 nan 8.310 nan 0.000 0.497 297 V N 7.154 127.097 119.914 0.048 0.000 2.372 297 V HA 0.125 4.246 4.120 0.000 0.000 0.261 297 V C 1.258 177.354 176.094 0.004 0.000 1.055 297 V CA -0.024 62.278 62.300 0.003 0.000 0.930 297 V CB 0.477 32.310 31.823 0.017 0.000 1.031 297 V HN 0.885 nan 8.190 nan 0.000 0.479 298 V N 1.773 121.658 119.914 -0.047 0.000 3.174 298 V HA 0.391 4.512 4.120 0.000 0.000 0.254 298 V C 0.579 176.683 176.094 0.017 0.000 1.120 298 V CA 0.730 63.015 62.300 -0.024 0.000 1.114 298 V CB -0.089 31.628 31.823 -0.176 0.000 0.756 298 V HN 0.646 nan 8.190 nan 0.000 0.467 299 K N 0.516 120.904 120.400 -0.020 0.000 2.542 299 K HA 0.728 5.048 4.320 0.000 0.000 0.259 299 K C -1.128 175.439 176.600 -0.055 0.000 0.932 299 K CA -0.452 55.833 56.287 -0.005 0.000 0.820 299 K CB 2.242 34.746 32.500 0.008 0.000 1.345 299 K HN 0.506 nan 8.250 nan 0.000 0.432 300 I N -0.590 119.952 120.570 -0.047 0.000 3.002 300 I HA 0.982 5.152 4.170 0.000 0.000 0.310 300 I C -1.118 174.945 176.117 -0.090 0.000 1.087 300 I CA -1.255 59.979 61.300 -0.110 0.000 1.017 300 I CB 2.525 40.457 38.000 -0.114 0.000 1.226 300 I HN 0.561 nan 8.210 nan 0.000 0.443 301 A N 2.676 125.401 122.820 -0.158 0.000 2.455 301 A HA 0.747 5.068 4.320 0.000 0.000 0.300 301 A C -1.367 176.078 177.584 -0.232 0.000 1.040 301 A CA -0.456 51.507 52.037 -0.124 0.000 0.697 301 A CB 1.457 20.407 19.000 -0.084 0.000 1.265 301 A HN 0.832 nan 8.150 nan 0.000 0.407 302 C N 2.268 121.478 119.300 -0.151 0.000 2.319 302 C HA 0.841 5.301 4.460 0.000 0.000 0.323 302 C C 0.941 175.919 174.990 -0.021 0.000 1.277 302 C CA -0.215 58.687 59.018 -0.194 0.000 1.517 302 C CB 0.451 28.142 27.740 -0.082 0.000 2.206 302 C HN 1.056 nan 8.230 nan 0.000 0.486 303 S N 1.601 117.297 115.700 -0.007 0.000 2.801 303 S HA 0.480 4.950 4.470 0.000 0.000 0.312 303 S C 0.344 175.048 174.600 0.173 0.000 1.112 303 S CA -0.392 57.860 58.200 0.088 0.000 0.943 303 S CB 0.791 64.031 63.200 0.067 0.000 1.269 303 S HN 0.567 nan 8.310 nan 0.000 0.558 304 D N 0.912 121.394 120.400 0.138 0.000 2.144 304 D HA -0.005 4.635 4.640 0.000 0.000 0.199 304 D C 1.160 177.534 176.300 0.123 0.000 0.984 304 D CA 1.321 55.383 54.000 0.103 0.000 0.834 304 D CB -0.238 40.612 40.800 0.083 0.000 0.955 304 D HN 0.509 nan 8.370 nan 0.000 0.465 305 N N -0.323 118.481 118.700 0.174 0.000 2.273 305 N HA 0.163 4.903 4.740 0.000 0.000 0.192 305 N C 0.466 176.097 175.510 0.203 0.000 1.132 305 N CA 0.080 53.242 53.050 0.187 0.000 0.887 305 N CB 1.667 40.281 38.487 0.212 0.000 1.048 305 N HN 0.327 nan 8.380 nan 0.000 0.490 306 I N -2.098 118.510 120.570 0.063 0.000 2.865 306 I HA 0.506 4.676 4.170 0.000 0.000 0.302 306 I C -1.287 174.426 176.117 -0.672 0.000 1.140 306 I CA -1.083 60.032 61.300 -0.308 0.000 1.021 306 I CB 2.628 40.193 38.000 -0.725 0.000 1.233 306 I HN -0.296 nan 8.210 nan 0.000 0.427 307 L N 5.091 125.714 121.223 -1.001 0.000 2.325 307 L HA 0.607 4.947 4.340 0.000 0.000 0.281 307 L C -0.986 175.468 176.870 -0.693 0.000 1.004 307 L CA -0.412 53.791 54.840 -1.062 0.000 0.823 307 L CB 1.310 42.535 42.059 -1.390 0.000 1.236 307 L HN 0.961 nan 8.230 nan 0.000 0.415 308 C N 6.929 125.901 119.300 -0.547 0.000 2.319 308 C HA 0.750 5.210 4.460 0.000 0.000 0.335 308 C C -0.209 174.563 174.990 -0.363 0.000 1.274 308 C CA -0.768 57.986 59.018 -0.441 0.000 1.806 308 C CB 0.051 27.562 27.740 -0.381 0.000 2.329 308 C HN 0.774 nan 8.230 nan 0.000 0.524 309 L N 4.644 125.653 121.223 -0.358 0.000 2.370 309 L HA 1.034 5.374 4.340 0.000 0.000 0.266 309 L C -0.385 176.335 176.870 -0.249 0.000 1.002 309 L CA -0.499 54.148 54.840 -0.322 0.000 0.818 309 L CB 1.761 43.543 42.059 -0.463 0.000 1.325 309 L HN 0.723 nan 8.230 nan 0.000 0.418 310 A N 0.942 123.649 122.820 -0.188 0.000 2.355 310 A HA 0.843 5.163 4.320 0.000 0.000 0.317 310 A C -0.224 177.280 177.584 -0.134 0.000 1.094 310 A CA -0.103 51.847 52.037 -0.145 0.000 0.764 310 A CB 1.466 20.397 19.000 -0.116 0.000 1.230 310 A HN 0.919 nan 8.150 nan 0.000 0.448 311 T N -0.595 113.897 114.554 -0.102 0.000 2.855 311 T HA 0.819 5.170 4.350 0.000 0.000 0.281 311 T C -0.156 174.474 174.700 -0.117 0.000 1.007 311 T CA -0.464 61.589 62.100 -0.078 0.000 1.009 311 T CB 1.296 70.164 68.868 0.000 0.000 0.983 311 T HN 0.646 nan 8.240 nan 0.000 0.455 312 S N 1.118 116.720 115.700 -0.163 0.000 2.579 312 S HA 0.427 4.897 4.470 0.000 0.000 0.272 312 S C -1.372 173.204 174.600 -0.039 0.000 1.141 312 S CA -0.921 57.163 58.200 -0.193 0.000 0.843 312 S CB 1.768 64.608 63.200 -0.599 0.000 1.122 312 S HN 0.902 nan 8.310 nan 0.000 0.468 313 D N 1.335 121.773 120.400 0.064 0.000 2.346 313 D HA 0.095 4.735 4.640 0.000 0.000 0.260 313 D C 0.673 177.131 176.300 0.264 0.000 1.252 313 D CA 0.027 54.109 54.000 0.137 0.000 0.895 313 D CB 0.973 41.843 40.800 0.117 0.000 1.097 313 D HN 0.630 nan 8.370 nan 0.000 0.489 314 D N 2.057 122.591 120.400 0.223 0.000 2.309 314 D HA -0.147 4.494 4.640 0.000 0.000 0.212 314 D C 1.316 177.689 176.300 0.122 0.000 0.968 314 D CA 1.176 55.315 54.000 0.232 0.000 0.882 314 D CB 0.479 41.355 40.800 0.127 0.000 0.918 314 D HN 0.337 nan 8.370 nan 0.000 0.503 315 T N -0.391 114.227 114.554 0.107 0.000 2.803 315 T HA -0.194 4.156 4.350 0.000 0.000 0.269 315 T C 1.420 176.144 174.700 0.039 0.000 1.052 315 T CA 0.956 63.088 62.100 0.052 0.000 1.136 315 T CB -0.517 68.389 68.868 0.063 0.000 0.864 315 T HN 0.288 nan 8.240 nan 0.000 0.467 316 F N 2.315 122.230 119.950 -0.059 0.000 2.120 316 F HA -0.147 4.380 4.527 0.000 0.000 0.300 316 F C 1.989 177.605 175.800 -0.308 0.000 1.095 316 F CA 1.326 59.223 58.000 -0.172 0.000 1.249 316 F CB -0.110 38.780 39.000 -0.183 0.000 0.995 316 F HN -0.074 nan 8.300 nan 0.000 0.480 317 K N -0.731 119.384 120.400 -0.476 0.000 2.137 317 K HA 0.059 4.379 4.320 0.000 0.000 0.202 317 K C 2.052 178.440 176.600 -0.353 0.000 1.052 317 K CA 1.439 57.374 56.287 -0.587 0.000 0.961 317 K CB -0.859 31.360 32.500 -0.469 0.000 0.741 317 K HN 0.239 nan 8.250 nan 0.000 0.452 318 T N 1.043 115.468 114.554 -0.215 0.000 3.035 318 T HA -0.009 4.342 4.350 0.000 0.000 0.259 318 T C 0.707 175.322 174.700 -0.141 0.000 1.078 318 T CA 0.332 62.338 62.100 -0.157 0.000 1.132 318 T CB 0.003 68.808 68.868 -0.105 0.000 0.900 318 T HN 0.036 nan 8.240 nan 0.000 0.480 319 N N 1.386 120.006 118.700 -0.133 0.000 2.527 319 N HA 0.421 5.161 4.740 0.000 0.000 0.236 319 N C 0.314 175.753 175.510 -0.117 0.000 0.999 319 N CA -0.228 52.764 53.050 -0.098 0.000 0.935 319 N CB 1.250 39.703 38.487 -0.056 0.000 1.132 319 N HN 0.153 nan 8.380 nan 0.000 0.511 320 A N 2.627 125.380 122.820 -0.112 0.000 2.218 320 A HA 0.263 4.583 4.320 0.000 0.000 0.209 320 A C 1.673 179.214 177.584 -0.073 0.000 1.168 320 A CA 0.828 52.800 52.037 -0.108 0.000 0.804 320 A CB 0.046 18.981 19.000 -0.108 0.000 0.834 320 A HN 0.627 nan 8.150 nan 0.000 0.482 321 A N -0.330 122.455 122.820 -0.057 0.000 1.943 321 A HA 0.331 4.651 4.320 0.000 0.000 0.213 321 A C 1.019 178.586 177.584 -0.028 0.000 1.181 321 A CA 0.095 52.109 52.037 -0.038 0.000 0.653 321 A CB -0.292 18.689 19.000 -0.032 0.000 0.833 321 A HN 0.526 nan 8.150 nan 0.000 0.451 322 I N 1.085 121.639 120.570 -0.026 0.000 2.648 322 I HA 0.010 4.180 4.170 0.000 0.000 0.284 322 I C -0.207 175.908 176.117 -0.003 0.000 1.153 322 I CA -0.416 60.878 61.300 -0.010 0.000 1.426 322 I CB 0.423 38.422 38.000 -0.002 0.000 1.381 322 I HN 0.222 nan 8.210 nan 0.000 0.571 323 D N 6.777 127.180 120.400 0.005 0.000 2.520 323 D HA -0.099 4.541 4.640 0.000 0.000 0.243 323 D C 0.734 177.049 176.300 0.024 0.000 1.160 323 D CA 0.297 54.304 54.000 0.012 0.000 0.877 323 D CB 1.071 41.879 40.800 0.014 0.000 1.150 323 D HN 0.527 nan 8.370 nan 0.000 0.494 324 Q N 2.055 121.872 119.800 0.029 0.000 2.369 324 Q HA -0.085 4.256 4.340 0.000 0.000 0.206 324 Q C 1.739 177.778 176.000 0.065 0.000 0.963 324 Q CA 1.015 56.851 55.803 0.054 0.000 0.894 324 Q CB -0.159 28.611 28.738 0.054 0.000 0.965 324 Q HN 0.696 nan 8.270 nan 0.000 0.475 325 T N -1.916 112.666 114.554 0.047 0.000 3.148 325 T HA 0.102 4.452 4.350 0.000 0.000 0.253 325 T C 1.049 175.772 174.700 0.039 0.000 1.134 325 T CA -0.322 61.803 62.100 0.043 0.000 1.051 325 T CB -0.627 68.260 68.868 0.032 0.000 0.959 325 T HN 0.238 nan 8.240 nan 0.000 0.525 326 I N -0.058 120.535 120.570 0.039 0.000 2.529 326 I HA 0.393 4.563 4.170 0.000 0.000 0.284 326 I C -0.143 175.999 176.117 0.042 0.000 1.082 326 I CA -0.725 60.596 61.300 0.036 0.000 1.406 326 I CB 0.497 38.516 38.000 0.031 0.000 1.405 326 I HN 0.005 nan 8.210 nan 0.000 0.548 327 E N 6.419 126.640 120.200 0.036 0.000 2.324 327 E HA 0.297 4.647 4.350 0.000 0.000 0.271 327 E C -0.461 176.162 176.600 0.039 0.000 1.028 327 E CA -0.310 56.111 56.400 0.035 0.000 0.890 327 E CB 0.941 30.658 29.700 0.027 0.000 1.004 327 E HN 0.559 nan 8.360 nan 0.000 0.431 328 L N 2.114 123.364 121.223 0.045 0.000 2.657 328 L HA 0.226 4.566 4.340 0.000 0.000 0.240 328 L C 0.647 177.544 176.870 0.045 0.000 1.151 328 L CA -1.084 53.788 54.840 0.054 0.000 0.831 328 L CB 0.216 42.321 42.059 0.077 0.000 1.539 328 L HN 0.442 nan 8.230 nan 0.000 0.511 329 N N 0.726 119.456 118.700 0.051 0.000 2.492 329 N HA 0.186 4.926 4.740 0.000 0.000 0.262 329 N C -0.241 175.290 175.510 0.034 0.000 1.202 329 N CA -0.103 52.973 53.050 0.044 0.000 0.926 329 N CB 0.760 39.277 38.487 0.050 0.000 1.078 329 N HN 0.607 nan 8.380 nan 0.000 0.454 330 A N 1.743 124.579 122.820 0.026 0.000 2.498 330 A HA 0.197 4.518 4.320 0.000 0.000 0.239 330 A C 0.582 178.170 177.584 0.006 0.000 1.068 330 A CA -0.170 51.875 52.037 0.014 0.000 0.766 330 A CB 0.073 19.079 19.000 0.011 0.000 1.003 330 A HN 0.603 nan 8.150 nan 0.000 0.497 331 S N 0.798 116.491 115.700 -0.012 0.000 2.576 331 S HA 0.392 4.862 4.470 0.000 0.000 0.272 331 S C 0.485 175.062 174.600 -0.038 0.000 1.352 331 S CA -0.128 58.051 58.200 -0.034 0.000 1.021 331 S CB 0.522 63.689 63.200 -0.054 0.000 0.887 331 S HN 0.767 nan 8.310 nan 0.000 0.542 332 S N 0.854 116.526 115.700 -0.047 0.000 2.568 332 S HA 0.673 5.143 4.470 0.000 0.000 0.293 332 S C -0.746 173.767 174.600 -0.146 0.000 1.089 332 S CA -0.676 57.465 58.200 -0.098 0.000 0.945 332 S CB 0.973 64.171 63.200 -0.003 0.000 1.077 332 S HN 0.543 nan 8.310 nan 0.000 0.485 333 I N 2.076 122.469 120.570 -0.295 0.000 2.582 333 I HA 0.508 4.678 4.170 0.000 0.000 0.292 333 I C -1.610 174.230 176.117 -0.463 0.000 1.066 333 I CA -0.677 60.443 61.300 -0.299 0.000 1.053 333 I CB 1.654 39.463 38.000 -0.318 0.000 1.241 333 I HN 0.556 nan 8.210 nan 0.000 0.421 334 Y N 5.152 125.243 120.300 -0.349 0.000 2.545 334 Y HA 0.640 5.191 4.550 0.000 0.000 0.348 334 Y C -0.323 175.346 175.900 -0.385 0.000 1.002 334 Y CA -0.828 57.079 58.100 -0.321 0.000 1.039 334 Y CB 2.083 40.318 38.460 -0.375 0.000 1.271 334 Y HN 0.284 nan 8.280 nan 0.000 0.467 335 I N 3.795 124.257 120.570 -0.180 0.000 2.406 335 I HA 0.394 4.564 4.170 0.000 0.000 0.290 335 I C -0.828 175.104 176.117 -0.308 0.000 0.999 335 I CA -0.585 60.461 61.300 -0.423 0.000 1.124 335 I CB 1.445 39.022 38.000 -0.704 0.000 1.289 335 I HN 0.415 nan 8.210 nan 0.000 0.441 336 I N 6.471 126.826 120.570 -0.359 0.000 2.287 336 I HA 0.257 4.427 4.170 0.000 0.000 0.290 336 I C -0.487 175.541 176.117 -0.149 0.000 1.069 336 I CA -0.337 60.877 61.300 -0.142 0.000 1.237 336 I CB 0.006 37.938 38.000 -0.112 0.000 1.418 336 I HN 0.327 nan 8.210 nan 0.000 0.481 337 F N 4.413 124.386 119.950 0.039 0.000 2.429 337 F HA 0.120 4.647 4.527 0.000 0.000 0.348 337 F C 1.073 176.957 175.800 0.140 0.000 1.109 337 F CA 0.020 58.062 58.000 0.069 0.000 1.232 337 F CB 0.293 39.329 39.000 0.060 0.000 1.157 337 F HN 0.518 nan 8.300 nan 0.000 0.564 338 D N 1.886 122.482 120.400 0.327 0.000 2.705 338 D HA -0.285 4.355 4.640 0.000 0.000 0.240 338 D C 0.469 176.901 176.300 0.220 0.000 1.137 338 D CA 0.812 54.944 54.000 0.219 0.000 0.677 338 D CB -1.466 39.447 40.800 0.188 0.000 1.049 338 D HN 0.731 nan 8.370 nan 0.000 0.427 339 Y N -0.698 119.660 120.300 0.097 0.000 2.519 339 Y HA 0.268 4.818 4.550 0.000 0.000 0.287 339 Y C 0.530 176.562 175.900 0.220 0.000 1.128 339 Y CA 0.116 58.322 58.100 0.176 0.000 1.282 339 Y CB 0.241 38.751 38.460 0.083 0.000 1.027 339 Y HN -0.015 nan 8.280 nan 0.000 0.551 340 E N 1.549 121.521 120.200 -0.380 0.000 2.187 340 E HA 0.184 4.534 4.350 0.000 0.000 0.268 340 E C -1.052 175.476 176.600 -0.120 0.000 0.896 340 E CA -0.945 55.247 56.400 -0.347 0.000 0.766 340 E CB 1.307 30.459 29.700 -0.913 0.000 1.142 340 E HN 0.332 nan 8.360 nan 0.000 0.408 341 N N 3.020 121.809 118.700 0.147 0.000 2.292 341 N HA -0.045 4.695 4.740 0.000 0.000 0.242 341 N C -2.161 173.442 175.510 0.156 0.000 1.243 341 N CA -0.748 52.419 53.050 0.195 0.000 0.851 341 N CB 0.436 39.083 38.487 0.267 0.000 1.093 341 N HN 0.191 nan 8.380 nan 0.000 0.450 342 P HA 0.000 nan 4.420 nan 0.000 0.216 342 P CA 0.000 63.144 63.100 0.073 0.000 0.800 342 P CB 0.000 31.733 31.700 0.055 0.000 0.726