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 1xq1_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQRWSLKAKT VLVTGGTKGI GHAIVEEFAG FGAVIHTCAR NEYELNECLS DATA SEQUENCE KWQKKGFQVT GSVCDASLRP EREKLMQTVS SMFGGKLDIL INNLGAXXXX DATA SEQUENCE XXLDYTAEDF SFHISTNLES AYHLSQLAHP LLKASGCGNI IFMSXXXXXX DATA SEQUENCE XXXXGSIYSA TKGALNQLAR NLACEWASDG IRANAVAPAV IAXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGEP EEVSSLVAFL CMPAASYITG QTICVDGGLT DATA SEQUENCE VNGFSYQPQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.705 174.600 0.175 0.000 1.055 7 S CA 0.000 58.286 58.200 0.144 0.000 1.107 7 S CB 0.000 63.306 63.200 0.178 0.000 0.593 8 Q N 0.525 120.405 119.800 0.133 0.000 2.230 8 Q HA 0.112 4.453 4.340 0.002 0.000 0.202 8 Q C 1.956 178.018 176.000 0.104 0.000 0.963 8 Q CA 1.141 57.005 55.803 0.102 0.000 0.866 8 Q CB -0.330 28.445 28.738 0.062 0.000 0.931 8 Q HN 0.635 nan 8.270 nan 0.000 0.452 9 R N -1.056 119.532 120.500 0.146 0.000 2.115 9 R HA -0.121 4.221 4.340 0.002 0.000 0.230 9 R C 0.751 177.050 176.300 -0.001 0.000 1.111 9 R CA 0.928 57.069 56.100 0.069 0.000 0.976 9 R CB -0.007 30.360 30.300 0.113 0.000 0.870 9 R HN 0.241 nan 8.270 nan 0.000 0.445 10 W N 0.453 121.778 121.300 0.042 0.000 3.151 10 W HA 0.270 4.932 4.660 0.003 0.000 0.424 10 W C 0.099 176.644 176.519 0.043 0.000 1.012 10 W CA -0.280 57.095 57.345 0.051 0.000 2.018 10 W CB 0.440 29.966 29.460 0.110 0.000 1.087 10 W HN -0.171 nan 8.180 nan 0.000 0.740 11 S N 0.742 116.541 115.700 0.164 0.000 2.482 11 S HA 0.546 5.018 4.470 0.002 0.000 0.303 11 S C 0.034 174.649 174.600 0.027 0.000 1.091 11 S CA -0.507 57.778 58.200 0.141 0.000 1.057 11 S CB 0.976 64.256 63.200 0.134 0.000 1.031 11 S HN 0.192 nan 8.310 nan 0.000 0.485 12 L N 2.669 123.922 121.223 0.049 0.000 2.959 12 L HA 0.388 4.729 4.340 0.002 0.000 0.259 12 L C 0.276 177.175 176.870 0.049 0.000 1.185 12 L CA -0.378 54.465 54.840 0.005 0.000 0.998 12 L CB 0.176 42.234 42.059 -0.002 0.000 1.337 12 L HN 0.509 nan 8.230 nan 0.000 0.555 13 K N 2.083 122.531 120.400 0.080 0.000 2.472 13 K HA 0.190 4.512 4.320 0.002 0.000 0.280 13 K C 1.091 177.689 176.600 -0.003 0.000 1.028 13 K CA 1.081 57.403 56.287 0.058 0.000 1.045 13 K CB 0.357 32.897 32.500 0.068 0.000 0.902 13 K HN 0.243 nan 8.250 nan 0.000 0.478 14 A N 2.868 125.674 122.820 -0.023 0.000 3.153 14 A HA -0.192 4.130 4.320 0.002 0.000 0.265 14 A C -0.025 177.476 177.584 -0.138 0.000 1.212 14 A CA 1.278 53.274 52.037 -0.068 0.000 1.018 14 A CB -1.692 17.279 19.000 -0.049 0.000 1.130 14 A HN 0.627 nan 8.150 nan 0.000 0.873 15 K N 1.709 122.020 120.400 -0.149 0.000 2.350 15 K HA 0.363 4.685 4.320 0.002 0.000 0.279 15 K C 0.670 177.056 176.600 -0.356 0.000 1.027 15 K CA 0.743 56.893 56.287 -0.227 0.000 0.969 15 K CB 0.611 32.991 32.500 -0.200 0.000 0.954 15 K HN 0.734 nan 8.250 nan 0.000 0.474 16 T N -0.965 113.290 114.554 -0.498 0.000 2.817 16 T HA 0.463 4.814 4.350 0.002 0.000 0.293 16 T C 0.174 174.498 174.700 -0.627 0.000 0.964 16 T CA -0.839 60.747 62.100 -0.857 0.000 1.085 16 T CB 0.766 68.750 68.868 -1.473 0.000 0.921 16 T HN 0.134 nan 8.240 nan 0.000 0.502 17 V N 3.979 123.600 119.914 -0.489 0.000 2.709 17 V HA 0.590 4.711 4.120 0.002 0.000 0.308 17 V C -0.700 175.375 176.094 -0.031 0.000 1.062 17 V CA -1.068 61.038 62.300 -0.324 0.000 0.901 17 V CB 1.697 33.191 31.823 -0.549 0.000 1.003 17 V HN 0.931 nan 8.190 nan 0.000 0.425 18 L N 5.577 126.785 121.223 -0.025 0.000 2.319 18 L HA 0.815 5.156 4.340 0.002 0.000 0.281 18 L C -0.746 176.096 176.870 -0.046 0.000 1.005 18 L CA -0.235 54.637 54.840 0.054 0.000 0.828 18 L CB 1.584 43.690 42.059 0.078 0.000 1.227 18 L HN 0.546 nan 8.230 nan 0.000 0.415 19 V N 5.468 125.356 119.914 -0.042 0.000 2.407 19 V HA 0.629 4.751 4.120 0.002 0.000 0.291 19 V C 0.021 176.104 176.094 -0.018 0.000 1.018 19 V CA 0.139 62.413 62.300 -0.043 0.000 0.842 19 V CB 1.940 33.738 31.823 -0.042 0.000 0.996 19 V HN 0.993 nan 8.190 nan 0.000 0.426 20 T N 2.837 117.385 114.554 -0.009 0.000 2.910 20 T HA 0.549 4.900 4.350 0.002 0.000 0.293 20 T C 0.994 175.712 174.700 0.030 0.000 1.015 20 T CA 0.283 62.386 62.100 0.006 0.000 1.094 20 T CB 1.144 70.014 68.868 0.003 0.000 0.968 20 T HN 2.379 nan 8.240 nan 0.000 0.521 21 G N 1.175 110.000 108.800 0.042 0.000 2.338 21 G HA2 -0.115 3.846 3.960 0.002 0.000 0.296 21 G HA3 -0.115 3.846 3.960 0.002 0.000 0.296 21 G C 0.797 175.765 174.900 0.113 0.000 1.040 21 G CA -0.010 45.132 45.100 0.070 0.000 1.004 21 G HN 1.446 nan 8.290 nan 0.000 0.509 22 G N -0.719 108.164 108.800 0.138 0.000 2.920 22 G HA2 0.243 4.205 3.960 0.002 0.000 0.208 22 G HA3 0.243 4.205 3.960 0.002 0.000 0.208 22 G C 1.549 176.691 174.900 0.403 0.000 1.159 22 G CA 1.568 46.806 45.100 0.231 0.000 0.784 22 G HN 1.273 nan 8.290 nan 0.000 0.535 23 T N -1.629 113.100 114.554 0.293 0.000 3.088 23 T HA 0.209 4.560 4.350 0.002 0.000 0.259 23 T C 0.832 175.693 174.700 0.269 0.000 1.122 23 T CA 0.421 62.689 62.100 0.280 0.000 1.095 23 T CB -0.042 68.898 68.868 0.120 0.000 0.930 23 T HN 0.519 nan 8.240 nan 0.000 0.508 24 K N -0.753 119.785 120.400 0.231 0.000 2.522 24 K HA 0.614 4.936 4.320 0.002 0.000 0.275 24 K C 0.636 177.329 176.600 0.155 0.000 1.006 24 K CA -0.713 55.652 56.287 0.130 0.000 0.890 24 K CB 0.952 33.491 32.500 0.066 0.000 1.475 24 K HN 0.106 nan 8.250 nan 0.000 0.441 25 G N 1.168 110.026 108.800 0.097 0.000 2.594 25 G HA2 -0.344 3.618 3.960 0.002 0.000 0.297 25 G HA3 -0.344 3.618 3.960 0.002 0.000 0.297 25 G C 0.667 175.652 174.900 0.142 0.000 1.273 25 G CA 0.644 45.805 45.100 0.102 0.000 0.974 25 G HN 0.575 nan 8.290 nan 0.000 0.552 26 I N 2.155 122.792 120.570 0.112 0.000 2.286 26 I HA 0.018 4.189 4.170 0.002 0.000 0.248 26 I C 3.136 179.331 176.117 0.129 0.000 1.115 26 I CA 2.386 63.750 61.300 0.108 0.000 1.392 26 I CB -1.080 36.964 38.000 0.073 0.000 1.065 26 I HN 0.711 nan 8.210 nan 0.000 0.418 27 G N -0.821 108.060 108.800 0.134 0.000 2.440 27 G HA2 -0.356 3.606 3.960 0.002 0.000 0.218 27 G HA3 -0.356 3.606 3.960 0.002 0.000 0.218 27 G C 1.701 176.717 174.900 0.194 0.000 1.154 27 G CA 1.389 46.572 45.100 0.138 0.000 0.767 27 G HN 0.499 nan 8.290 nan 0.000 0.552 28 H N 0.649 119.824 119.070 0.175 0.000 2.389 28 H HA 0.211 4.768 4.556 0.002 0.000 0.299 28 H C 2.678 178.144 175.328 0.230 0.000 1.081 28 H CA 1.581 57.801 56.048 0.286 0.000 1.345 28 H CB -0.042 29.878 29.762 0.262 0.000 1.393 28 H HN 0.306 nan 8.280 nan 0.000 0.520 29 A N 0.466 123.469 122.820 0.305 0.000 1.930 29 A HA -0.076 4.246 4.320 0.002 0.000 0.217 29 A C 2.420 180.046 177.584 0.071 0.000 1.175 29 A CA 1.402 53.556 52.037 0.195 0.000 0.627 29 A CB -0.635 18.456 19.000 0.151 0.000 0.815 29 A HN 0.514 nan 8.150 nan 0.000 0.443 30 I N -0.555 120.056 120.570 0.068 0.000 2.252 30 I HA -0.197 3.975 4.170 0.002 0.000 0.245 30 I C 2.336 178.482 176.117 0.049 0.000 1.102 30 I CA 0.940 62.268 61.300 0.048 0.000 1.385 30 I CB -0.249 37.822 38.000 0.118 0.000 1.064 30 I HN 0.147 nan 8.210 nan 0.000 0.414 31 V N 0.853 120.738 119.914 -0.049 0.000 2.287 31 V HA -0.287 3.835 4.120 0.002 0.000 0.248 31 V C 2.391 178.225 176.094 -0.433 0.000 1.053 31 V CA 1.956 64.090 62.300 -0.277 0.000 1.027 31 V CB -0.669 30.803 31.823 -0.585 0.000 0.646 31 V HN 0.451 nan 8.190 nan 0.000 0.447 32 E N -0.291 119.687 120.200 -0.370 0.000 2.072 32 E HA -0.274 4.077 4.350 0.002 0.000 0.191 32 E C 2.200 178.592 176.600 -0.347 0.000 0.985 32 E CA 1.363 57.514 56.400 -0.415 0.000 0.801 32 E CB -0.100 29.593 29.700 -0.011 0.000 0.750 32 E HN 0.630 nan 8.360 nan 0.000 0.452 33 E N 0.655 120.749 120.200 -0.177 0.000 2.038 33 E HA -0.188 4.163 4.350 0.002 0.000 0.195 33 E C 1.692 178.241 176.600 -0.085 0.000 1.000 33 E CA 1.246 57.564 56.400 -0.136 0.000 0.803 33 E CB -0.252 29.333 29.700 -0.192 0.000 0.750 33 E HN 0.131 nan 8.360 nan 0.000 0.448 34 F N 0.362 120.269 119.950 -0.072 0.000 2.171 34 F HA -0.045 4.484 4.527 0.004 0.000 0.300 34 F C 2.307 178.021 175.800 -0.143 0.000 1.090 34 F CA 1.154 59.121 58.000 -0.055 0.000 1.293 34 F CB -0.843 38.068 39.000 -0.148 0.000 1.013 34 F HN 0.148 nan 8.300 nan 0.000 0.486 35 A N 0.015 122.685 122.820 -0.251 0.000 1.972 35 A HA -0.040 4.281 4.320 0.002 0.000 0.219 35 A C 2.559 179.870 177.584 -0.456 0.000 1.169 35 A CA 1.597 53.306 52.037 -0.547 0.000 0.635 35 A CB -1.548 16.651 19.000 -1.334 0.000 0.810 35 A HN 0.395 nan 8.150 nan 0.000 0.446 36 G N -1.685 106.868 108.800 -0.411 0.000 2.448 36 G HA2 -0.117 3.845 3.960 0.002 0.000 0.219 36 G HA3 -0.117 3.845 3.960 0.002 0.000 0.219 36 G C 1.066 175.834 174.900 -0.221 0.000 1.127 36 G CA 0.753 45.710 45.100 -0.238 0.000 0.766 36 G HN 0.474 nan 8.290 nan 0.000 0.552 37 F N 0.743 120.657 119.950 -0.061 0.000 2.773 37 F HA 0.316 4.846 4.527 0.004 0.000 0.304 37 F C 1.939 177.745 175.800 0.010 0.000 1.129 37 F CA 0.433 58.433 58.000 0.001 0.000 1.378 37 F CB 0.467 39.483 39.000 0.027 0.000 1.095 37 F HN 0.229 nan 8.300 nan 0.000 0.565 38 G N 0.683 109.550 108.800 0.112 0.000 2.147 38 G HA2 -0.168 3.794 3.960 0.002 0.000 0.244 38 G HA3 -0.168 3.794 3.960 0.002 0.000 0.244 38 G C 0.299 175.232 174.900 0.055 0.000 1.005 38 G CA -0.056 45.093 45.100 0.081 0.000 0.713 38 G HN 0.634 nan 8.290 nan 0.000 0.515 39 A N -0.840 122.011 122.820 0.051 0.000 2.304 39 A HA 0.754 5.076 4.320 0.002 0.000 0.271 39 A C 0.474 178.012 177.584 -0.078 0.000 1.091 39 A CA 0.073 52.095 52.037 -0.025 0.000 0.812 39 A CB 1.227 20.217 19.000 -0.017 0.000 1.056 39 A HN 1.151 nan 8.150 nan 0.000 0.489 40 V N 2.442 122.272 119.914 -0.141 0.000 2.350 40 V HA 0.356 4.478 4.120 0.002 0.000 0.276 40 V C -0.480 175.541 176.094 -0.121 0.000 1.028 40 V CA 0.114 62.351 62.300 -0.105 0.000 0.860 40 V CB 0.367 32.118 31.823 -0.121 0.000 0.990 40 V HN 0.622 nan 8.190 nan 0.000 0.453 41 I N 4.140 124.699 120.570 -0.019 0.000 2.603 41 I HA 0.525 4.696 4.170 0.002 0.000 0.300 41 I C -0.457 175.766 176.117 0.177 0.000 1.017 41 I CA -0.510 60.799 61.300 0.014 0.000 1.098 41 I CB 1.916 39.820 38.000 -0.160 0.000 1.279 41 I HN 0.634 nan 8.210 nan 0.000 0.437 42 H N 2.520 121.673 119.070 0.137 0.000 2.589 42 H HA 0.728 5.285 4.556 0.003 0.000 0.351 42 H C -0.899 174.437 175.328 0.014 0.000 1.074 42 H CA -0.222 55.862 56.048 0.061 0.000 1.203 42 H CB 1.710 31.448 29.762 -0.041 0.000 1.558 42 H HN 0.642 nan 8.280 nan 0.000 0.522 43 T N 3.024 117.292 114.554 -0.476 0.000 2.804 43 T HA 0.673 5.024 4.350 0.002 0.000 0.290 43 T C -0.963 173.561 174.700 -0.292 0.000 1.099 43 T CA 0.048 62.003 62.100 -0.241 0.000 1.011 43 T CB 0.206 69.038 68.868 -0.061 0.000 1.291 43 T HN 0.898 nan 8.240 nan 0.000 0.523 44 C N 0.591 119.833 119.300 -0.097 0.000 3.323 44 C HA 1.071 5.532 4.460 0.002 0.000 0.324 44 C C -0.712 174.282 174.990 0.005 0.000 1.428 44 C CA -0.280 58.705 59.018 -0.056 0.000 1.368 44 C CB 0.681 28.405 27.740 -0.027 0.000 1.731 44 C HN 1.408 nan 8.230 nan 0.000 0.455 45 A N 0.363 123.187 122.820 0.006 0.000 2.567 45 A HA 0.730 5.052 4.320 0.002 0.000 0.291 45 A C 0.062 177.651 177.584 0.008 0.000 1.048 45 A CA -0.635 51.415 52.037 0.021 0.000 0.661 45 A CB 0.551 19.571 19.000 0.033 0.000 1.288 45 A HN 0.915 nan 8.150 nan 0.000 0.424 46 R N 0.317 120.827 120.500 0.016 0.000 2.100 46 R HA 0.029 4.371 4.340 0.002 0.000 0.220 46 R C 0.554 176.849 176.300 -0.007 0.000 1.091 46 R CA 0.784 56.890 56.100 0.010 0.000 0.986 46 R CB 0.108 30.424 30.300 0.025 0.000 0.888 46 R HN 0.644 nan 8.270 nan 0.000 0.444 47 N N 2.072 120.773 118.700 0.001 0.000 2.439 47 N HA -0.056 4.685 4.740 0.002 0.000 0.243 47 N C 0.522 175.992 175.510 -0.067 0.000 1.088 47 N CA 0.088 53.133 53.050 -0.007 0.000 0.940 47 N CB 0.982 39.495 38.487 0.044 0.000 1.180 47 N HN 0.310 nan 8.380 nan 0.000 0.505 48 E N 3.130 123.212 120.200 -0.197 0.000 2.204 48 E HA -0.216 4.135 4.350 0.002 0.000 0.195 48 E C 0.410 176.829 176.600 -0.302 0.000 0.990 48 E CA 1.236 57.463 56.400 -0.289 0.000 0.821 48 E CB -0.267 29.181 29.700 -0.420 0.000 0.750 48 E HN 0.578 nan 8.360 nan 0.000 0.477 49 Y N 1.775 122.076 120.300 0.002 0.000 2.263 49 Y HA -0.005 4.546 4.550 0.002 0.000 0.292 49 Y C 2.143 178.033 175.900 -0.018 0.000 1.130 49 Y CA 1.047 59.143 58.100 -0.006 0.000 1.179 49 Y CB -0.111 38.346 38.460 -0.005 0.000 0.998 49 Y HN 0.065 nan 8.280 nan 0.000 0.532 50 E N -0.381 119.880 120.200 0.102 0.000 2.208 50 E HA -0.149 4.202 4.350 0.002 0.000 0.193 50 E C 2.012 178.606 176.600 -0.011 0.000 0.988 50 E CA 0.799 57.221 56.400 0.038 0.000 0.828 50 E CB -0.257 29.464 29.700 0.034 0.000 0.763 50 E HN 0.305 nan 8.360 nan 0.000 0.478 51 L N 2.196 123.413 121.223 -0.010 0.000 2.027 51 L HA -0.177 4.164 4.340 0.002 0.000 0.206 51 L C 1.976 178.832 176.870 -0.023 0.000 1.074 51 L CA 1.793 56.625 54.840 -0.014 0.000 0.745 51 L CB -0.734 41.316 42.059 -0.014 0.000 0.898 51 L HN 0.089 nan 8.230 nan 0.000 0.433 52 N N -0.661 118.035 118.700 -0.008 0.000 2.104 52 N HA -0.293 4.448 4.740 0.002 0.000 0.190 52 N C 1.940 177.442 175.510 -0.013 0.000 1.024 52 N CA 1.516 54.574 53.050 0.013 0.000 0.853 52 N CB -0.127 38.394 38.487 0.055 0.000 1.008 52 N HN 0.616 nan 8.380 nan 0.000 0.424 53 E N 0.208 120.393 120.200 -0.026 0.000 2.058 53 E HA -0.191 4.161 4.350 0.002 0.000 0.194 53 E C 2.070 178.559 176.600 -0.185 0.000 0.997 53 E CA 1.478 57.836 56.400 -0.070 0.000 0.801 53 E CB -0.055 29.613 29.700 -0.052 0.000 0.746 53 E HN 0.494 nan 8.360 nan 0.000 0.450 54 C N 0.519 119.635 119.300 -0.306 0.000 2.446 54 C HA -0.042 4.419 4.460 0.002 0.000 0.277 54 C C 2.689 177.251 174.990 -0.713 0.000 1.275 54 C CA 0.285 58.843 59.018 -0.767 0.000 1.727 54 C CB -0.975 26.127 27.740 -1.062 0.000 2.010 54 C HN 0.477 nan 8.230 nan 0.000 0.486 55 L N 0.718 121.827 121.223 -0.189 0.000 2.079 55 L HA -0.170 4.171 4.340 0.002 0.000 0.210 55 L C 2.783 179.725 176.870 0.120 0.000 1.081 55 L CA 1.777 56.721 54.840 0.173 0.000 0.752 55 L CB -0.701 41.454 42.059 0.161 0.000 0.896 55 L HN 0.430 nan 8.230 nan 0.000 0.433 56 S N 0.186 115.889 115.700 0.004 0.000 2.338 56 S HA -0.190 4.282 4.470 0.002 0.000 0.218 56 S C 1.978 176.578 174.600 -0.001 0.000 1.032 56 S CA 1.283 59.490 58.200 0.011 0.000 0.999 56 S CB -0.029 63.164 63.200 -0.011 0.000 0.905 56 S HN 0.326 nan 8.310 nan 0.000 0.439 57 K N -0.435 119.916 120.400 -0.081 0.000 2.209 57 K HA -0.098 4.223 4.320 0.002 0.000 0.204 57 K C 1.886 178.494 176.600 0.014 0.000 1.048 57 K CA 1.228 57.468 56.287 -0.078 0.000 0.940 57 K CB -0.168 32.243 32.500 -0.147 0.000 0.729 57 K HN 0.506 nan 8.250 nan 0.000 0.451 58 W N 1.939 123.263 121.300 0.040 0.000 2.444 58 W HA -0.093 4.568 4.660 0.000 0.000 0.308 58 W C 2.284 178.779 176.519 -0.040 0.000 1.183 58 W CA 0.948 58.331 57.345 0.064 0.000 1.340 58 W CB -0.879 28.722 29.460 0.234 0.000 1.138 58 W HN 0.243 nan 8.180 nan 0.000 0.510 59 Q N 0.386 120.344 119.800 0.263 0.000 2.234 59 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 59 Q C 1.824 177.846 176.000 0.037 0.000 0.980 59 Q CA 1.610 57.501 55.803 0.146 0.000 0.869 59 Q CB -0.477 28.339 28.738 0.131 0.000 0.912 59 Q HN -0.023 nan 8.270 nan 0.000 0.436 60 K N 1.487 121.887 120.400 -0.001 0.000 2.103 60 K HA -0.008 4.314 4.320 0.002 0.000 0.204 60 K C 1.451 177.976 176.600 -0.125 0.000 1.052 60 K CA 1.179 57.439 56.287 -0.045 0.000 0.945 60 K CB 0.192 32.669 32.500 -0.039 0.000 0.722 60 K HN 0.168 nan 8.250 nan 0.000 0.443 61 K N -0.718 119.522 120.400 -0.268 0.000 2.555 61 K HA 0.053 4.374 4.320 0.002 0.000 0.193 61 K C 0.511 176.829 176.600 -0.470 0.000 1.032 61 K CA 0.632 56.609 56.287 -0.516 0.000 1.004 61 K CB 0.036 31.875 32.500 -1.103 0.000 0.804 61 K HN 0.432 nan 8.250 nan 0.000 0.496 62 G N 1.328 110.008 108.800 -0.200 0.000 2.143 62 G HA2 -0.276 3.686 3.960 0.002 0.000 0.249 62 G HA3 -0.276 3.686 3.960 0.002 0.000 0.249 62 G C 0.024 175.025 174.900 0.169 0.000 0.981 62 G CA -0.381 44.711 45.100 -0.013 0.000 0.665 62 G HN 0.318 nan 8.290 nan 0.000 0.528 63 F N 0.193 120.179 119.950 0.061 0.000 2.427 63 F HA 0.408 4.936 4.527 0.001 0.000 0.352 63 F C 1.103 176.916 175.800 0.021 0.000 1.100 63 F CA -0.780 57.229 58.000 0.014 0.000 1.191 63 F CB 1.089 40.067 39.000 -0.036 0.000 1.128 63 F HN 0.084 nan 8.300 nan 0.000 0.533 64 Q N 4.055 123.964 119.800 0.181 0.000 2.681 64 Q HA 0.333 4.674 4.340 0.002 0.000 0.222 64 Q C -1.592 174.449 176.000 0.068 0.000 1.258 64 Q CA -0.103 55.767 55.803 0.111 0.000 1.014 64 Q CB 0.314 29.096 28.738 0.074 0.000 1.384 64 Q HN 0.448 nan 8.270 nan 0.000 0.570 65 V N 2.833 122.807 119.914 0.101 0.000 2.638 65 V HA 0.636 4.757 4.120 0.002 0.000 0.306 65 V C -0.050 176.131 176.094 0.145 0.000 1.052 65 V CA -0.603 61.734 62.300 0.062 0.000 0.885 65 V CB 1.924 33.700 31.823 -0.079 0.000 0.999 65 V HN 0.750 nan 8.190 nan 0.000 0.424 66 T N 0.832 115.472 114.554 0.142 0.000 2.942 66 T HA 0.959 5.311 4.350 0.002 0.000 0.289 66 T C -0.041 174.659 174.700 0.001 0.000 1.044 66 T CA -0.452 61.747 62.100 0.165 0.000 1.023 66 T CB 2.241 71.269 68.868 0.267 0.000 1.123 66 T HN 1.195 nan 8.240 nan 0.000 0.512 67 G N -0.064 108.724 108.800 -0.021 0.000 2.692 67 G HA2 0.648 4.609 3.960 0.002 0.000 0.291 67 G HA3 0.648 4.609 3.960 0.002 0.000 0.291 67 G C -1.180 173.693 174.900 -0.044 0.000 1.423 67 G CA -0.688 44.264 45.100 -0.247 0.000 0.843 67 G HN 1.295 nan 8.290 nan 0.000 0.486 68 S N -1.250 114.403 115.700 -0.079 0.000 2.588 68 S HA 0.711 5.183 4.470 0.002 0.000 0.275 68 S C -0.788 173.811 174.600 -0.002 0.000 1.130 68 S CA -0.781 57.442 58.200 0.038 0.000 0.855 68 S CB 1.699 64.992 63.200 0.156 0.000 1.116 68 S HN 0.848 nan 8.310 nan 0.000 0.472 69 V N 1.023 120.933 119.914 -0.007 0.000 2.555 69 V HA 0.567 4.688 4.120 0.002 0.000 0.286 69 V C 0.242 176.335 176.094 -0.001 0.000 1.044 69 V CA -0.201 62.087 62.300 -0.020 0.000 1.026 69 V CB 0.458 32.256 31.823 -0.042 0.000 0.981 69 V HN 1.148 nan 8.190 nan 0.000 0.480 70 C N 4.363 123.665 119.300 0.003 0.000 3.181 70 C HA 0.439 4.901 4.460 0.002 0.000 0.362 70 C C -1.359 173.642 174.990 0.019 0.000 1.125 70 C CA -0.788 58.238 59.018 0.014 0.000 1.265 70 C CB 1.606 29.358 27.740 0.020 0.000 1.632 70 C HN 0.936 nan 8.230 nan 0.000 0.525 71 D N 3.254 123.668 120.400 0.024 0.000 2.479 71 D HA 0.458 5.100 4.640 0.002 0.000 0.247 71 D C 0.936 177.257 176.300 0.035 0.000 1.119 71 D CA 0.231 54.249 54.000 0.031 0.000 0.922 71 D CB 1.399 42.220 40.800 0.035 0.000 1.014 71 D HN 0.807 nan 8.370 nan 0.000 0.510 72 A N 2.537 125.376 122.820 0.031 0.000 2.272 72 A HA -0.139 4.182 4.320 0.002 0.000 0.213 72 A C 1.925 179.532 177.584 0.039 0.000 1.183 72 A CA 1.519 53.577 52.037 0.035 0.000 0.719 72 A CB -0.395 18.621 19.000 0.027 0.000 0.771 72 A HN 0.513 nan 8.150 nan 0.000 0.484 73 S N -1.170 114.549 115.700 0.032 0.000 2.528 73 S HA 0.295 4.766 4.470 0.002 0.000 0.219 73 S C 0.383 175.006 174.600 0.038 0.000 0.985 73 S CA -0.211 58.000 58.200 0.018 0.000 0.914 73 S CB -0.349 62.860 63.200 0.015 0.000 0.776 73 S HN 0.357 nan 8.310 nan 0.000 0.526 74 L N 2.212 123.467 121.223 0.052 0.000 2.296 74 L HA 0.500 4.842 4.340 0.002 0.000 0.286 74 L C 1.634 178.552 176.870 0.079 0.000 1.023 74 L CA -0.838 54.037 54.840 0.058 0.000 0.812 74 L CB 1.322 43.412 42.059 0.051 0.000 1.223 74 L HN 0.095 nan 8.230 nan 0.000 0.421 75 R N 4.469 125.015 120.500 0.075 0.000 2.115 75 R HA -0.144 4.198 4.340 0.002 0.000 0.239 75 R C -0.733 175.650 176.300 0.139 0.000 1.133 75 R CA 2.108 58.276 56.100 0.113 0.000 0.935 75 R CB -0.959 29.350 30.300 0.015 0.000 0.853 75 R HN 0.516 nan 8.270 nan 0.000 0.433 76 P HA -0.142 nan 4.420 nan 0.000 0.219 76 P C 0.506 177.838 177.300 0.054 0.000 1.146 76 P CA 1.357 64.496 63.100 0.065 0.000 0.808 76 P CB -0.129 31.596 31.700 0.042 0.000 0.779 77 E N 0.239 120.471 120.200 0.053 0.000 2.107 77 E HA -0.101 4.251 4.350 0.002 0.000 0.191 77 E C 2.239 178.859 176.600 0.033 0.000 0.982 77 E CA 0.781 57.204 56.400 0.038 0.000 0.809 77 E CB -0.303 29.420 29.700 0.038 0.000 0.756 77 E HN 0.398 nan 8.360 nan 0.000 0.459 78 R N 0.751 121.282 120.500 0.053 0.000 2.115 78 R HA -0.063 4.279 4.340 0.002 0.000 0.226 78 R C 2.190 178.467 176.300 -0.038 0.000 1.100 78 R CA 0.893 57.000 56.100 0.013 0.000 0.980 78 R CB -0.062 30.264 30.300 0.045 0.000 0.875 78 R HN 0.262 nan 8.270 nan 0.000 0.445 79 E N 0.811 121.016 120.200 0.008 0.000 2.072 79 E HA -0.180 4.172 4.350 0.002 0.000 0.191 79 E C 1.905 178.488 176.600 -0.029 0.000 0.985 79 E CA 0.877 57.268 56.400 -0.015 0.000 0.801 79 E CB -0.003 29.723 29.700 0.043 0.000 0.750 79 E HN 0.210 nan 8.360 nan 0.000 0.452 80 K N 1.082 121.475 120.400 -0.013 0.000 2.057 80 K HA -0.166 4.155 4.320 0.002 0.000 0.206 80 K C 2.269 178.845 176.600 -0.040 0.000 1.050 80 K CA 0.711 56.984 56.287 -0.023 0.000 0.935 80 K CB -0.061 32.434 32.500 -0.008 0.000 0.715 80 K HN 0.033 nan 8.250 nan 0.000 0.439 81 L N 1.201 122.408 121.223 -0.027 0.000 1.989 81 L HA -0.160 4.181 4.340 0.002 0.000 0.211 81 L C 2.349 179.175 176.870 -0.074 0.000 1.071 81 L CA 1.812 56.639 54.840 -0.022 0.000 0.749 81 L CB -0.550 41.511 42.059 0.003 0.000 0.890 81 L HN 0.269 nan 8.230 nan 0.000 0.431 82 M N -0.827 118.722 119.600 -0.085 0.000 2.296 82 M HA -0.176 4.305 4.480 0.002 0.000 0.265 82 M C 2.216 178.438 176.300 -0.129 0.000 1.064 82 M CA 1.554 56.787 55.300 -0.111 0.000 1.109 82 M CB -0.474 32.057 32.600 -0.115 0.000 1.396 82 M HN 0.533 nan 8.290 nan 0.000 0.430 83 Q N -1.288 118.445 119.800 -0.112 0.000 2.079 83 Q HA -0.154 4.187 4.340 0.002 0.000 0.200 83 Q C 1.509 177.415 176.000 -0.157 0.000 0.974 83 Q CA 2.046 57.783 55.803 -0.111 0.000 0.840 83 Q CB -0.066 28.625 28.738 -0.079 0.000 0.898 83 Q HN 0.464 nan 8.270 nan 0.000 0.430 84 T N 0.297 114.741 114.554 -0.183 0.000 2.788 84 T HA -0.099 4.253 4.350 0.002 0.000 0.268 84 T C 1.846 176.275 174.700 -0.451 0.000 1.044 84 T CA 1.313 63.251 62.100 -0.270 0.000 1.139 84 T CB -0.140 68.582 68.868 -0.243 0.000 0.867 84 T HN 0.101 nan 8.240 nan 0.000 0.454 85 V N 1.072 120.705 119.914 -0.468 0.000 2.358 85 V HA -0.142 3.980 4.120 0.002 0.000 0.246 85 V C 2.701 178.513 176.094 -0.471 0.000 1.047 85 V CA 1.852 63.768 62.300 -0.640 0.000 1.035 85 V CB -0.721 30.878 31.823 -0.374 0.000 0.658 85 V HN 0.473 nan 8.190 nan 0.000 0.452 86 S N 0.475 116.025 115.700 -0.249 0.000 2.368 86 S HA -0.201 4.271 4.470 0.002 0.000 0.225 86 S C 2.317 176.832 174.600 -0.141 0.000 1.030 86 S CA 2.107 60.221 58.200 -0.143 0.000 0.999 86 S CB -0.364 62.771 63.200 -0.109 0.000 0.844 86 S HN 0.814 nan 8.310 nan 0.000 0.459 87 S N 1.811 117.404 115.700 -0.178 0.000 2.402 87 S HA -0.113 4.359 4.470 0.002 0.000 0.229 87 S C 2.039 176.547 174.600 -0.153 0.000 1.021 87 S CA 1.305 59.420 58.200 -0.142 0.000 0.974 87 S CB -0.668 62.452 63.200 -0.134 0.000 0.800 87 S HN 0.812 nan 8.310 nan 0.000 0.484 88 M N -1.717 117.718 119.600 -0.276 0.000 2.476 88 M HA 0.380 4.861 4.480 0.002 0.000 0.262 88 M C 0.612 176.878 176.300 -0.056 0.000 1.111 88 M CA 0.936 56.084 55.300 -0.253 0.000 1.127 88 M CB -0.290 32.038 32.600 -0.452 0.000 1.376 88 M HN 0.156 nan 8.290 nan 0.000 0.465 89 F N 1.613 121.500 119.950 -0.105 0.000 2.695 89 F HA 0.516 5.044 4.527 0.002 0.000 0.303 89 F C 1.529 177.280 175.800 -0.082 0.000 1.091 89 F CA -0.490 57.455 58.000 -0.092 0.000 1.300 89 F CB -0.309 38.629 39.000 -0.104 0.000 1.071 89 F HN 0.421 nan 8.300 nan 0.000 0.578 90 G N 0.413 109.261 108.800 0.080 0.000 2.225 90 G HA2 -0.009 3.953 3.960 0.002 0.000 0.264 90 G HA3 -0.009 3.953 3.960 0.002 0.000 0.264 90 G C 1.296 176.198 174.900 0.004 0.000 1.060 90 G CA 0.299 45.412 45.100 0.023 0.000 0.833 90 G HN 1.152 nan 8.290 nan 0.000 0.498 91 G N -1.564 107.234 108.800 -0.003 0.000 2.184 91 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 91 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 91 G C 0.285 175.167 174.900 -0.029 0.000 0.975 91 G CA 1.304 46.387 45.100 -0.029 0.000 0.642 91 G HN 1.146 nan 8.290 nan 0.000 0.536 92 K N -0.601 119.800 120.400 0.002 0.000 2.316 92 K HA 0.755 5.077 4.320 0.002 0.000 0.251 92 K C -1.185 175.410 176.600 -0.008 0.000 0.934 92 K CA -1.008 55.260 56.287 -0.033 0.000 0.802 92 K CB 2.535 34.999 32.500 -0.059 0.000 1.171 92 K HN 0.206 nan 8.250 nan 0.000 0.426 93 L N 2.412 123.600 121.223 -0.059 0.000 2.439 93 L HA 0.314 4.655 4.340 0.002 0.000 0.270 93 L C -0.082 176.698 176.870 -0.149 0.000 0.972 93 L CA -0.055 54.739 54.840 -0.076 0.000 0.836 93 L CB 1.614 43.676 42.059 0.006 0.000 1.255 93 L HN 0.610 nan 8.230 nan 0.000 0.404 94 D N 4.342 124.609 120.400 -0.221 0.000 2.149 94 D HA 0.144 4.786 4.640 0.002 0.000 0.206 94 D C 0.251 176.426 176.300 -0.209 0.000 0.967 94 D CA 1.384 55.257 54.000 -0.211 0.000 0.848 94 D CB 0.614 41.268 40.800 -0.243 0.000 0.998 94 D HN 0.256 nan 8.370 nan 0.000 0.474 95 I N 1.214 121.632 120.570 -0.254 0.000 2.545 95 I HA 0.277 4.449 4.170 0.002 0.000 0.292 95 I C -0.675 175.308 176.117 -0.223 0.000 1.040 95 I CA -0.955 60.186 61.300 -0.265 0.000 1.068 95 I CB 2.202 39.948 38.000 -0.424 0.000 1.251 95 I HN -0.170 nan 8.210 nan 0.000 0.424 96 L N 7.425 128.535 121.223 -0.188 0.000 2.343 96 L HA 0.567 4.909 4.340 0.002 0.000 0.278 96 L C -1.086 175.664 176.870 -0.200 0.000 0.996 96 L CA -0.147 54.592 54.840 -0.167 0.000 0.831 96 L CB 1.100 43.073 42.059 -0.143 0.000 1.232 96 L HN 0.264 nan 8.230 nan 0.000 0.413 97 I N 4.964 125.434 120.570 -0.166 0.000 2.337 97 I HA 0.284 4.456 4.170 0.002 0.000 0.285 97 I C -0.062 175.977 176.117 -0.130 0.000 1.041 97 I CA -0.225 60.994 61.300 -0.134 0.000 1.199 97 I CB 0.579 38.547 38.000 -0.054 0.000 1.370 97 I HN 0.582 nan 8.210 nan 0.000 0.470 98 N N 5.105 123.678 118.700 -0.212 0.000 2.508 98 N HA 0.012 4.754 4.740 0.002 0.000 0.253 98 N C 0.033 175.513 175.510 -0.050 0.000 1.145 98 N CA 0.012 52.972 53.050 -0.150 0.000 0.973 98 N CB 0.347 38.681 38.487 -0.255 0.000 1.305 98 N HN 0.437 nan 8.380 nan 0.000 0.506 99 N N 3.446 122.135 118.700 -0.019 0.000 2.500 99 N HA 0.098 4.840 4.740 0.002 0.000 0.236 99 N C -0.354 175.161 175.510 0.009 0.000 1.022 99 N CA -0.459 52.595 53.050 0.007 0.000 0.935 99 N CB 0.381 38.881 38.487 0.022 0.000 1.147 99 N HN 0.213 nan 8.380 nan 0.000 0.512 100 L N 1.764 122.989 121.223 0.003 0.000 2.467 100 L HA 0.311 4.652 4.340 0.002 0.000 0.270 100 L C 1.478 178.331 176.870 -0.029 0.000 1.205 100 L CA -0.037 54.793 54.840 -0.016 0.000 0.828 100 L CB -0.179 41.856 42.059 -0.039 0.000 1.101 100 L HN 0.581 nan 8.230 nan 0.000 0.479 101 G N 1.106 109.893 108.800 -0.020 0.000 2.432 101 G HA2 0.467 4.428 3.960 0.002 0.000 0.257 101 G HA3 0.467 4.428 3.960 0.002 0.000 0.257 101 G C -0.079 174.818 174.900 -0.005 0.000 1.238 101 G CA 0.092 45.194 45.100 0.003 0.000 0.838 101 G HN 0.871 nan 8.290 nan 0.000 0.547 110 D N 0.289 120.604 120.400 -0.141 0.000 2.886 110 D HA 0.235 4.877 4.640 0.002 0.000 0.216 110 D C -0.849 175.385 176.300 -0.110 0.000 1.256 110 D CA -0.222 53.718 54.000 -0.100 0.000 0.844 110 D CB 1.435 42.229 40.800 -0.011 0.000 1.669 110 D HN 0.003 nan 8.370 nan 0.000 0.513 111 Y N 1.224 121.518 120.300 -0.009 0.000 2.811 111 Y HA 0.059 4.610 4.550 0.002 0.000 0.334 111 Y C 1.870 177.783 175.900 0.022 0.000 1.247 111 Y CA 0.413 58.514 58.100 0.002 0.000 1.526 111 Y CB 0.400 38.851 38.460 -0.015 0.000 1.284 111 Y HN 0.192 nan 8.280 nan 0.000 0.586 112 T N -1.271 113.384 114.554 0.169 0.000 2.888 112 T HA 0.601 4.952 4.350 0.002 0.000 0.283 112 T C 1.305 176.100 174.700 0.160 0.000 1.013 112 T CA -0.375 61.793 62.100 0.114 0.000 0.938 112 T CB 1.006 69.920 68.868 0.076 0.000 1.298 112 T HN 0.649 nan 8.240 nan 0.000 0.580 113 A N 0.120 123.002 122.820 0.104 0.000 1.898 113 A HA 0.025 4.346 4.320 0.002 0.000 0.216 113 A C 2.213 179.933 177.584 0.227 0.000 1.181 113 A CA 1.544 53.654 52.037 0.122 0.000 0.620 113 A CB -1.223 17.808 19.000 0.050 0.000 0.819 113 A HN 0.882 nan 8.150 nan 0.000 0.442 114 E N 0.582 120.889 120.200 0.178 0.000 2.110 114 E HA -0.152 4.199 4.350 0.002 0.000 0.193 114 E C 1.523 178.299 176.600 0.294 0.000 0.988 114 E CA 1.435 57.955 56.400 0.198 0.000 0.804 114 E CB -0.200 29.575 29.700 0.125 0.000 0.745 114 E HN 0.566 nan 8.360 nan 0.000 0.458 115 D N -0.437 120.144 120.400 0.301 0.000 2.097 115 D HA -0.146 4.495 4.640 0.002 0.000 0.197 115 D C 1.697 178.248 176.300 0.419 0.000 0.984 115 D CA 0.660 54.906 54.000 0.410 0.000 0.826 115 D CB -0.437 40.590 40.800 0.379 0.000 0.973 115 D HN 0.139 nan 8.370 nan 0.000 0.460 116 F N 1.499 121.545 119.950 0.161 0.000 2.043 116 F HA -0.289 4.240 4.527 0.002 0.000 0.297 116 F C 2.626 178.508 175.800 0.137 0.000 1.121 116 F CA 2.087 60.136 58.000 0.081 0.000 1.199 116 F CB -0.396 38.636 39.000 0.054 0.000 0.968 116 F HN -0.099 nan 8.300 nan 0.000 0.478 117 S N -0.185 115.721 115.700 0.345 0.000 2.359 117 S HA -0.296 4.175 4.470 0.002 0.000 0.224 117 S C 2.096 176.792 174.600 0.160 0.000 1.035 117 S CA 1.604 59.931 58.200 0.212 0.000 1.018 117 S CB -1.092 62.258 63.200 0.249 0.000 0.876 117 S HN 0.517 nan 8.310 nan 0.000 0.448 118 F N 1.619 121.652 119.950 0.139 0.000 2.075 118 F HA -0.101 4.427 4.527 0.002 0.000 0.297 118 F C 2.191 178.039 175.800 0.080 0.000 1.113 118 F CA 2.379 60.448 58.000 0.115 0.000 1.218 118 F CB -0.688 38.407 39.000 0.157 0.000 0.984 118 F HN 0.328 nan 8.300 nan 0.000 0.472 119 H N 0.215 119.270 119.070 -0.024 0.000 2.353 119 H HA -0.106 4.451 4.556 0.002 0.000 0.300 119 H C 2.323 177.506 175.328 -0.243 0.000 1.090 119 H CA 2.218 58.174 56.048 -0.153 0.000 1.327 119 H CB -0.505 29.251 29.762 -0.009 0.000 1.383 119 H HN 0.322 nan 8.280 nan 0.000 0.508 120 I N -0.159 120.329 120.570 -0.137 0.000 2.252 120 I HA -0.240 3.931 4.170 0.002 0.000 0.245 120 I C 2.400 178.411 176.117 -0.177 0.000 1.102 120 I CA 1.497 62.673 61.300 -0.207 0.000 1.385 120 I CB -0.263 37.535 38.000 -0.337 0.000 1.064 120 I HN 0.335 nan 8.210 nan 0.000 0.414 121 S N -0.961 114.633 115.700 -0.176 0.000 2.414 121 S HA -0.164 4.308 4.470 0.002 0.000 0.227 121 S C 2.065 176.541 174.600 -0.207 0.000 1.022 121 S CA 1.496 59.601 58.200 -0.159 0.000 0.958 121 S CB -0.521 62.614 63.200 -0.110 0.000 0.797 121 S HN 0.399 nan 8.310 nan 0.000 0.493 122 T N 1.711 116.051 114.554 -0.357 0.000 2.777 122 T HA -0.034 4.317 4.350 0.002 0.000 0.266 122 T C 1.704 176.278 174.700 -0.210 0.000 1.040 122 T CA 1.754 63.621 62.100 -0.388 0.000 1.141 122 T CB -0.833 67.582 68.868 -0.754 0.000 0.868 122 T HN 0.665 nan 8.240 nan 0.000 0.444 123 N N 0.404 118.993 118.700 -0.185 0.000 2.080 123 N HA -0.010 4.731 4.740 0.002 0.000 0.189 123 N C 1.859 177.343 175.510 -0.042 0.000 1.036 123 N CA 0.905 53.897 53.050 -0.097 0.000 0.846 123 N CB -0.103 38.326 38.487 -0.096 0.000 1.015 123 N HN 0.202 nan 8.380 nan 0.000 0.423 124 L N 1.618 122.802 121.223 -0.066 0.000 2.131 124 L HA -0.108 4.234 4.340 0.002 0.000 0.210 124 L C 2.304 179.188 176.870 0.025 0.000 1.092 124 L CA 1.521 56.339 54.840 -0.036 0.000 0.759 124 L CB -0.916 41.087 42.059 -0.093 0.000 0.903 124 L HN 0.331 nan 8.230 nan 0.000 0.435 125 E N -0.314 119.886 120.200 0.000 0.000 2.072 125 E HA -0.165 4.186 4.350 0.002 0.000 0.190 125 E C 2.247 178.936 176.600 0.149 0.000 0.982 125 E CA 1.348 57.786 56.400 0.063 0.000 0.803 125 E CB 0.291 29.987 29.700 -0.007 0.000 0.755 125 E HN 0.527 nan 8.360 nan 0.000 0.453 126 S N 0.876 116.630 115.700 0.090 0.000 2.359 126 S HA -0.153 4.319 4.470 0.002 0.000 0.224 126 S C 2.254 176.949 174.600 0.158 0.000 1.035 126 S CA 1.131 59.402 58.200 0.118 0.000 1.018 126 S CB -0.467 62.764 63.200 0.052 0.000 0.876 126 S HN 0.350 nan 8.310 nan 0.000 0.448 127 A N 0.805 123.726 122.820 0.169 0.000 1.877 127 A HA -0.030 4.292 4.320 0.002 0.000 0.216 127 A C 2.090 179.873 177.584 0.330 0.000 1.186 127 A CA 1.542 53.729 52.037 0.250 0.000 0.620 127 A CB -1.289 17.910 19.000 0.331 0.000 0.822 127 A HN 0.663 nan 8.150 nan 0.000 0.443 128 Y N -0.649 119.757 120.300 0.176 0.000 2.114 128 Y HA -0.276 4.276 4.550 0.002 0.000 0.284 128 Y C 2.499 178.530 175.900 0.218 0.000 1.143 128 Y CA 2.329 60.528 58.100 0.165 0.000 1.135 128 Y CB -0.487 38.019 38.460 0.077 0.000 0.980 128 Y HN 0.579 nan 8.280 nan 0.000 0.499 129 H N -0.877 118.278 119.070 0.142 0.000 2.321 129 H HA -0.189 4.369 4.556 0.002 0.000 0.300 129 H C 2.116 177.452 175.328 0.014 0.000 1.087 129 H CA 1.420 57.495 56.048 0.045 0.000 1.319 129 H CB -0.057 29.757 29.762 0.087 0.000 1.379 129 H HN 0.377 nan 8.280 nan 0.000 0.501 130 L N 0.678 121.902 121.223 0.001 0.000 2.042 130 L HA -0.176 4.165 4.340 0.002 0.000 0.210 130 L C 2.631 179.469 176.870 -0.054 0.000 1.076 130 L CA 1.480 56.269 54.840 -0.086 0.000 0.749 130 L CB -0.715 41.331 42.059 -0.022 0.000 0.893 130 L HN 0.194 nan 8.230 nan 0.000 0.432 131 S N -1.267 114.455 115.700 0.036 0.000 2.368 131 S HA -0.203 4.268 4.470 0.002 0.000 0.224 131 S C 1.831 176.522 174.600 0.151 0.000 1.029 131 S CA 1.062 59.347 58.200 0.142 0.000 0.988 131 S CB -0.211 63.162 63.200 0.287 0.000 0.838 131 S HN 0.536 nan 8.310 nan 0.000 0.462 132 Q N 0.481 120.310 119.800 0.049 0.000 2.119 132 Q HA 0.054 4.396 4.340 0.002 0.000 0.201 132 Q C 2.115 178.078 176.000 -0.062 0.000 0.972 132 Q CA 0.871 56.671 55.803 -0.004 0.000 0.847 132 Q CB -0.304 28.397 28.738 -0.062 0.000 0.903 132 Q HN 0.474 nan 8.270 nan 0.000 0.433 133 L N -0.180 120.966 121.223 -0.129 0.000 2.141 133 L HA -0.119 4.222 4.340 0.002 0.000 0.209 133 L C 2.310 179.111 176.870 -0.114 0.000 1.094 133 L CA 0.886 55.633 54.840 -0.155 0.000 0.763 133 L CB -0.340 41.558 42.059 -0.268 0.000 0.908 133 L HN 0.180 nan 8.230 nan 0.000 0.437 134 A N -1.378 121.385 122.820 -0.095 0.000 2.072 134 A HA -0.187 4.135 4.320 0.002 0.000 0.216 134 A C 1.939 179.450 177.584 -0.123 0.000 1.156 134 A CA 0.827 52.809 52.037 -0.091 0.000 0.701 134 A CB -0.587 18.373 19.000 -0.066 0.000 0.816 134 A HN 0.447 nan 8.150 nan 0.000 0.458 135 H N 1.772 120.667 119.070 -0.292 0.000 2.260 135 H HA -0.163 4.394 4.556 0.002 0.000 0.288 135 H C -0.614 174.494 175.328 -0.368 0.000 1.094 135 H CA 3.125 58.869 56.048 -0.507 0.000 1.197 135 H CB -0.961 28.319 29.762 -0.804 0.000 1.346 135 H HN 0.354 nan 8.280 nan 0.000 0.486 136 P HA -0.153 nan 4.420 nan 0.000 0.216 136 P C 1.624 178.757 177.300 -0.278 0.000 1.150 136 P CA 1.336 64.219 63.100 -0.362 0.000 0.837 136 P CB 0.000 31.580 31.700 -0.201 0.000 0.786 137 L N -0.884 120.216 121.223 -0.204 0.000 2.027 137 L HA -0.096 4.245 4.340 0.002 0.000 0.206 137 L C 2.894 179.667 176.870 -0.162 0.000 1.074 137 L CA 1.592 56.345 54.840 -0.145 0.000 0.745 137 L CB -1.728 40.276 42.059 -0.091 0.000 0.898 137 L HN -0.133 nan 8.230 nan 0.000 0.433 138 L N -0.737 120.371 121.223 -0.191 0.000 2.083 138 L HA -0.232 4.110 4.340 0.002 0.000 0.209 138 L C 2.615 179.358 176.870 -0.211 0.000 1.083 138 L CA 1.269 56.004 54.840 -0.175 0.000 0.752 138 L CB -0.547 41.427 42.059 -0.142 0.000 0.899 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 K N 0.586 120.790 120.400 -0.327 0.000 2.026 139 K HA -0.185 4.137 4.320 0.002 0.000 0.208 139 K C 2.105 178.581 176.600 -0.207 0.000 1.048 139 K CA 1.391 57.487 56.287 -0.319 0.000 0.929 139 K CB -0.120 32.087 32.500 -0.489 0.000 0.713 139 K HN 0.261 nan 8.250 nan 0.000 0.439 140 A N 0.892 123.598 122.820 -0.191 0.000 2.070 140 A HA -0.141 4.181 4.320 0.002 0.000 0.220 140 A C 2.030 179.545 177.584 -0.114 0.000 1.159 140 A CA 1.952 53.908 52.037 -0.136 0.000 0.656 140 A CB -0.623 18.306 19.000 -0.119 0.000 0.800 140 A HN 0.585 nan 8.150 nan 0.000 0.453 141 S N -1.680 113.946 115.700 -0.123 0.000 2.428 141 S HA 0.253 4.724 4.470 0.002 0.000 0.230 141 S C 1.772 176.312 174.600 -0.101 0.000 1.014 141 S CA 1.437 59.569 58.200 -0.113 0.000 0.957 141 S CB -0.512 62.612 63.200 -0.126 0.000 0.784 141 S HN 1.898 nan 8.310 nan 0.000 0.499 142 G N 0.468 109.207 108.800 -0.101 0.000 2.267 142 G HA2 -0.336 3.626 3.960 0.002 0.000 0.257 142 G HA3 -0.336 3.626 3.960 0.002 0.000 0.257 142 G C 0.536 175.391 174.900 -0.075 0.000 0.998 142 G CA 0.435 45.486 45.100 -0.082 0.000 0.620 142 G HN 1.816 nan 8.290 nan 0.000 0.529 143 C N -0.291 118.957 119.300 -0.087 0.000 3.236 143 C HA 0.731 5.192 4.460 0.002 0.000 0.208 143 C C 1.075 176.006 174.990 -0.099 0.000 1.879 143 C CA -0.271 58.696 59.018 -0.086 0.000 1.262 143 C CB -0.439 27.247 27.740 -0.090 0.000 2.186 143 C HN 1.353 nan 8.230 nan 0.000 0.552 144 G N 1.417 110.163 108.800 -0.091 0.000 2.527 144 G HA2 0.501 4.462 3.960 0.002 0.000 0.248 144 G HA3 0.501 4.462 3.960 0.002 0.000 0.248 144 G C -0.787 174.068 174.900 -0.074 0.000 1.231 144 G CA -0.094 44.950 45.100 -0.093 0.000 0.838 144 G HN 0.740 nan 8.290 nan 0.000 0.570 145 N N -0.684 117.960 118.700 -0.094 0.000 2.249 145 N HA 0.553 5.295 4.740 0.002 0.000 0.296 145 N C -1.015 174.439 175.510 -0.092 0.000 1.051 145 N CA -0.554 52.443 53.050 -0.089 0.000 0.815 145 N CB 2.389 40.799 38.487 -0.128 0.000 1.487 145 N HN 0.350 nan 8.380 nan 0.000 0.475 146 I N 2.334 122.861 120.570 -0.071 0.000 2.545 146 I HA 0.489 4.660 4.170 0.002 0.000 0.292 146 I C -1.177 174.830 176.117 -0.184 0.000 1.040 146 I CA -0.756 60.448 61.300 -0.160 0.000 1.068 146 I CB 1.698 39.613 38.000 -0.141 0.000 1.251 146 I HN 0.301 nan 8.210 nan 0.000 0.424 147 I N 5.878 126.279 120.570 -0.283 0.000 2.466 147 I HA 0.347 4.518 4.170 0.002 0.000 0.289 147 I C -0.930 175.001 176.117 -0.309 0.000 1.026 147 I CA -0.224 60.978 61.300 -0.164 0.000 1.078 147 I CB 1.437 39.406 38.000 -0.052 0.000 1.249 147 I HN 0.208 nan 8.210 nan 0.000 0.429 148 F N 6.163 126.112 119.950 -0.002 0.000 2.334 148 F HA 0.465 4.993 4.527 0.002 0.000 0.367 148 F C 0.255 176.050 175.800 -0.009 0.000 1.115 148 F CA -0.507 57.489 58.000 -0.007 0.000 1.116 148 F CB 0.896 39.887 39.000 -0.015 0.000 1.230 148 F HN 0.163 nan 8.300 nan 0.000 0.484 149 M N 3.866 123.523 119.600 0.095 0.000 2.206 149 M HA 0.350 4.832 4.480 0.002 0.000 0.353 149 M C -0.256 176.064 176.300 0.033 0.000 1.242 149 M CA 0.275 55.610 55.300 0.058 0.000 1.179 149 M CB 0.403 33.025 32.600 0.036 0.000 1.374 149 M HN 0.712 nan 8.290 nan 0.000 0.427 162 S N -1.852 113.853 115.700 0.009 0.000 2.557 162 S HA -0.294 4.178 4.470 0.002 0.000 0.240 162 S C 1.991 176.676 174.600 0.140 0.000 1.210 162 S CA 2.146 60.398 58.200 0.085 0.000 2.526 162 S CB -1.561 61.684 63.200 0.075 0.000 1.373 162 S HN 1.215 nan 8.310 nan 0.000 0.497 163 I N 1.461 122.056 120.570 0.041 0.000 2.179 163 I HA -0.131 4.040 4.170 0.002 0.000 0.242 163 I C 2.242 178.408 176.117 0.083 0.000 1.088 163 I CA 2.275 63.552 61.300 -0.038 0.000 1.357 163 I CB -1.837 36.041 38.000 -0.203 0.000 1.051 163 I HN 0.613 nan 8.210 nan 0.000 0.409 164 Y N 1.094 121.343 120.300 -0.086 0.000 2.145 164 Y HA -0.237 4.314 4.550 0.002 0.000 0.286 164 Y C 3.017 178.894 175.900 -0.037 0.000 1.145 164 Y CA 0.897 58.963 58.100 -0.057 0.000 1.148 164 Y CB -0.239 38.204 38.460 -0.029 0.000 0.981 164 Y HN 0.157 nan 8.280 nan 0.000 0.507 165 S N 0.254 116.051 115.700 0.162 0.000 2.353 165 S HA -0.283 4.189 4.470 0.002 0.000 0.222 165 S C 2.251 176.886 174.600 0.059 0.000 1.035 165 S CA 1.207 59.465 58.200 0.096 0.000 1.025 165 S CB -0.596 62.657 63.200 0.088 0.000 0.902 165 S HN 0.531 nan 8.310 nan 0.000 0.440 166 A N 0.949 123.804 122.820 0.058 0.000 1.933 166 A HA -0.098 4.223 4.320 0.002 0.000 0.218 166 A C 2.331 179.887 177.584 -0.047 0.000 1.175 166 A CA 2.005 54.055 52.037 0.022 0.000 0.628 166 A CB -1.255 17.771 19.000 0.044 0.000 0.814 166 A HN 0.479 nan 8.150 nan 0.000 0.444 167 T N -0.362 114.150 114.554 -0.071 0.000 2.674 167 T HA -0.149 4.203 4.350 0.002 0.000 0.265 167 T C 2.013 176.671 174.700 -0.070 0.000 1.039 167 T CA 1.659 63.704 62.100 -0.092 0.000 1.150 167 T CB -0.201 68.611 68.868 -0.092 0.000 0.864 167 T HN 0.610 nan 8.240 nan 0.000 0.427 168 K N 0.610 120.986 120.400 -0.041 0.000 2.063 168 K HA -0.120 4.201 4.320 0.002 0.000 0.208 168 K C 2.465 179.040 176.600 -0.042 0.000 1.048 168 K CA 1.590 57.856 56.287 -0.035 0.000 0.928 168 K CB -0.604 31.895 32.500 -0.002 0.000 0.713 168 K HN 0.372 nan 8.250 nan 0.000 0.442 169 G N 0.280 109.062 108.800 -0.029 0.000 2.418 169 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 169 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 169 G C 1.546 176.408 174.900 -0.062 0.000 1.158 169 G CA 0.924 46.004 45.100 -0.032 0.000 0.771 169 G HN 0.457 nan 8.290 nan 0.000 0.545 170 A N 0.472 123.246 122.820 -0.076 0.000 1.872 170 A HA 0.200 4.521 4.320 0.002 0.000 0.214 170 A C 2.426 179.921 177.584 -0.149 0.000 1.187 170 A CA 1.023 52.997 52.037 -0.105 0.000 0.614 170 A CB -0.414 18.522 19.000 -0.106 0.000 0.826 170 A HN 0.322 nan 8.150 nan 0.000 0.442 171 L N -0.128 121.004 121.223 -0.151 0.000 2.042 171 L HA -0.235 4.107 4.340 0.002 0.000 0.210 171 L C 2.336 179.034 176.870 -0.286 0.000 1.076 171 L CA 1.330 56.033 54.840 -0.229 0.000 0.749 171 L CB -0.675 41.297 42.059 -0.145 0.000 0.893 171 L HN 0.375 nan 8.230 nan 0.000 0.432 172 N N -0.441 118.156 118.700 -0.172 0.000 2.104 172 N HA -0.193 4.548 4.740 0.002 0.000 0.190 172 N C 1.886 177.292 175.510 -0.173 0.000 1.024 172 N CA 1.096 54.058 53.050 -0.146 0.000 0.853 172 N CB -0.246 38.194 38.487 -0.078 0.000 1.008 172 N HN 0.334 nan 8.380 nan 0.000 0.424 173 Q N 0.300 120.005 119.800 -0.158 0.000 2.050 173 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 173 Q C 2.168 178.047 176.000 -0.201 0.000 0.980 173 Q CA 0.724 56.437 55.803 -0.149 0.000 0.840 173 Q CB -0.662 28.003 28.738 -0.122 0.000 0.898 173 Q HN 0.320 nan 8.270 nan 0.000 0.424 174 L N 0.857 121.920 121.223 -0.267 0.000 2.042 174 L HA -0.113 4.228 4.340 0.002 0.000 0.210 174 L C 2.173 178.795 176.870 -0.413 0.000 1.076 174 L CA 2.182 56.830 54.840 -0.319 0.000 0.749 174 L CB -0.933 40.912 42.059 -0.357 0.000 0.893 174 L HN 0.121 nan 8.230 nan 0.000 0.432 175 A N -0.093 122.401 122.820 -0.543 0.000 1.865 175 A HA -0.239 4.083 4.320 0.002 0.000 0.217 175 A C 2.411 179.882 177.584 -0.187 0.000 1.191 175 A CA 1.994 53.773 52.037 -0.429 0.000 0.623 175 A CB -0.631 18.178 19.000 -0.319 0.000 0.826 175 A HN 0.535 nan 8.150 nan 0.000 0.444 176 R N -0.799 119.605 120.500 -0.160 0.000 2.120 176 R HA -0.167 4.174 4.340 0.002 0.000 0.234 176 R C 2.141 178.368 176.300 -0.122 0.000 1.123 176 R CA 1.548 57.585 56.100 -0.106 0.000 0.975 176 R CB -0.466 29.782 30.300 -0.086 0.000 0.866 176 R HN 0.750 nan 8.270 nan 0.000 0.446 177 N N 0.798 119.399 118.700 -0.165 0.000 2.135 177 N HA -0.080 4.662 4.740 0.002 0.000 0.186 177 N C 1.713 177.069 175.510 -0.257 0.000 1.027 177 N CA 0.794 53.736 53.050 -0.180 0.000 0.849 177 N CB 0.006 38.384 38.487 -0.182 0.000 1.002 177 N HN 0.071 nan 8.380 nan 0.000 0.425 178 L N -0.007 121.008 121.223 -0.347 0.000 2.131 178 L HA -0.073 4.269 4.340 0.002 0.000 0.210 178 L C 2.418 179.121 176.870 -0.278 0.000 1.092 178 L CA 1.006 55.505 54.840 -0.568 0.000 0.759 178 L CB -0.687 41.023 42.059 -0.581 0.000 0.903 178 L HN 0.301 nan 8.230 nan 0.000 0.435 179 A N -0.653 122.096 122.820 -0.118 0.000 1.902 179 A HA -0.212 4.110 4.320 0.002 0.000 0.217 179 A C 2.374 179.952 177.584 -0.011 0.000 1.181 179 A CA 1.882 53.907 52.037 -0.020 0.000 0.623 179 A CB -0.937 18.055 19.000 -0.014 0.000 0.818 179 A HN 0.524 nan 8.150 nan 0.000 0.443 180 C N -1.543 117.728 119.300 -0.049 0.000 2.486 180 C HA 0.061 4.522 4.460 0.002 0.000 0.279 180 C C 2.645 177.631 174.990 -0.007 0.000 1.302 180 C CA 1.050 60.055 59.018 -0.021 0.000 1.720 180 C CB -0.800 26.920 27.740 -0.034 0.000 2.030 180 C HN 0.761 nan 8.230 nan 0.000 0.490 181 E N -0.158 119.993 120.200 -0.082 0.000 2.110 181 E HA -0.152 4.200 4.350 0.002 0.000 0.193 181 E C 1.428 178.150 176.600 0.204 0.000 0.988 181 E CA 1.313 57.681 56.400 -0.055 0.000 0.804 181 E CB -0.094 29.427 29.700 -0.298 0.000 0.745 181 E HN 0.710 nan 8.360 nan 0.000 0.458 182 W N -0.568 120.745 121.300 0.022 0.000 3.132 182 W HA 0.524 5.185 4.660 0.002 0.000 0.364 182 W C 1.539 178.091 176.519 0.055 0.000 1.129 182 W CA -0.234 57.148 57.345 0.062 0.000 1.815 182 W CB -0.705 28.810 29.460 0.092 0.000 1.099 182 W HN 0.157 nan 8.180 nan 0.000 0.605 183 A N 0.940 123.892 122.820 0.219 0.000 1.940 183 A HA -0.243 4.078 4.320 0.002 0.000 0.219 183 A C 2.187 179.833 177.584 0.104 0.000 1.176 183 A CA 2.670 54.785 52.037 0.129 0.000 0.631 183 A CB -0.948 18.100 19.000 0.080 0.000 0.814 183 A HN 0.183 nan 8.150 nan 0.000 0.446 184 S N -0.434 115.332 115.700 0.110 0.000 2.474 184 S HA -0.107 4.365 4.470 0.002 0.000 0.235 184 S C 0.873 175.505 174.600 0.054 0.000 0.997 184 S CA 1.204 59.448 58.200 0.073 0.000 0.949 184 S CB -0.283 62.960 63.200 0.072 0.000 0.766 184 S HN 0.548 nan 8.310 nan 0.000 0.517 185 D N 1.179 121.624 120.400 0.076 0.000 2.339 185 D HA 0.237 4.879 4.640 0.002 0.000 0.217 185 D C 1.354 177.644 176.300 -0.016 0.000 1.050 185 D CA 0.707 54.709 54.000 0.003 0.000 0.856 185 D CB 0.182 40.966 40.800 -0.027 0.000 0.922 185 D HN 0.601 nan 8.370 nan 0.000 0.518 186 G N 1.300 110.113 108.800 0.022 0.000 2.143 186 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 186 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 186 G C 0.043 174.949 174.900 0.010 0.000 0.991 186 G CA -0.245 44.856 45.100 0.002 0.000 0.689 186 G HN 0.226 nan 8.290 nan 0.000 0.522 187 I N 0.492 121.105 120.570 0.072 0.000 2.321 187 I HA 0.649 4.821 4.170 0.002 0.000 0.291 187 I C 0.504 176.695 176.117 0.122 0.000 0.998 187 I CA -1.071 60.294 61.300 0.108 0.000 1.227 187 I CB 1.511 39.650 38.000 0.231 0.000 1.368 187 I HN 0.040 nan 8.210 nan 0.000 0.466 188 R N 4.089 124.623 120.500 0.056 0.000 2.598 188 R HA 0.910 5.251 4.340 0.002 0.000 0.279 188 R C -0.864 175.470 176.300 0.057 0.000 0.984 188 R CA -0.812 55.307 56.100 0.031 0.000 0.999 188 R CB 1.735 32.009 30.300 -0.043 0.000 1.114 188 R HN 0.720 nan 8.270 nan 0.000 0.493 189 A N 2.594 125.453 122.820 0.066 0.000 2.427 189 A HA 0.650 4.972 4.320 0.002 0.000 0.298 189 A C -1.310 176.338 177.584 0.107 0.000 1.036 189 A CA -0.750 51.361 52.037 0.125 0.000 0.701 189 A CB 1.137 20.262 19.000 0.208 0.000 1.250 189 A HN 0.686 nan 8.150 nan 0.000 0.412 190 N N 0.029 118.810 118.700 0.134 0.000 2.416 190 N HA 0.726 5.467 4.740 0.002 0.000 0.276 190 N C -0.943 174.683 175.510 0.194 0.000 1.261 190 N CA -0.346 52.768 53.050 0.106 0.000 0.790 190 N CB 2.535 41.040 38.487 0.029 0.000 1.554 190 N HN 0.895 nan 8.380 nan 0.000 0.481 191 A N 0.726 123.629 122.820 0.139 0.000 2.350 191 A HA 0.777 5.098 4.320 0.002 0.000 0.324 191 A C -0.810 176.826 177.584 0.087 0.000 1.118 191 A CA -0.505 51.624 52.037 0.153 0.000 0.783 191 A CB 1.119 20.169 19.000 0.085 0.000 1.236 191 A HN 0.319 nan 8.150 nan 0.000 0.457 192 V N 0.645 120.610 119.914 0.084 0.000 2.760 192 V HA 0.802 4.923 4.120 0.002 0.000 0.309 192 V C 0.056 176.179 176.094 0.049 0.000 1.077 192 V CA -0.208 62.127 62.300 0.058 0.000 0.910 192 V CB 1.746 33.600 31.823 0.053 0.000 1.008 192 V HN 1.443 nan 8.190 nan 0.000 0.424 193 A N 5.723 128.567 122.820 0.041 0.000 2.414 193 A HA 1.019 5.341 4.320 0.002 0.000 0.306 193 A C -3.026 174.581 177.584 0.039 0.000 1.054 193 A CA -1.814 50.243 52.037 0.035 0.000 0.724 193 A CB 2.008 21.027 19.000 0.032 0.000 1.267 193 A HN 0.610 nan 8.150 nan 0.000 0.418 194 P HA 0.446 nan 4.420 nan 0.000 0.274 194 P C 0.005 177.336 177.300 0.051 0.000 1.256 194 P CA -0.175 62.953 63.100 0.046 0.000 0.795 194 P CB 0.630 32.360 31.700 0.050 0.000 1.038 195 A N 0.607 123.457 122.820 0.050 0.000 2.425 195 A HA 0.172 4.494 4.320 0.002 0.000 0.242 195 A C 1.255 178.874 177.584 0.057 0.000 1.077 195 A CA -0.031 52.036 52.037 0.051 0.000 0.781 195 A CB -0.419 18.608 19.000 0.045 0.000 1.020 195 A HN 0.371 nan 8.150 nan 0.000 0.494 196 V N 1.653 121.601 119.914 0.056 0.000 2.672 196 V HA 0.131 4.253 4.120 0.002 0.000 0.242 196 V C 0.926 177.048 176.094 0.047 0.000 1.059 196 V CA 1.049 63.383 62.300 0.058 0.000 1.081 196 V CB -0.200 31.657 31.823 0.057 0.000 0.752 196 V HN 0.715 nan 8.190 nan 0.000 0.472 197 I N 0.896 121.491 120.570 0.043 0.000 2.355 197 I HA 0.674 4.846 4.170 0.002 0.000 0.288 197 I C 0.498 176.637 176.117 0.036 0.000 0.999 197 I CA -0.608 60.713 61.300 0.035 0.000 1.163 197 I CB 1.116 39.136 38.000 0.032 0.000 1.316 197 I HN 0.198 nan 8.210 nan 0.000 0.454 225 E N 2.195 122.416 120.200 0.036 0.000 2.415 225 E HA 0.104 4.455 4.350 0.002 0.000 0.263 225 E C -1.516 175.110 176.600 0.044 0.000 0.995 225 E CA -1.233 55.192 56.400 0.041 0.000 0.915 225 E CB 1.721 31.448 29.700 0.045 0.000 0.951 225 E HN 0.156 nan 8.360 nan 0.000 0.449 226 P HA -0.118 nan 4.420 nan 0.000 0.226 226 P C 0.362 177.694 177.300 0.052 0.000 1.153 226 P CA 0.861 63.991 63.100 0.050 0.000 0.777 226 P CB 0.318 32.051 31.700 0.055 0.000 0.794 227 E N -0.145 120.089 120.200 0.058 0.000 2.338 227 E HA -0.153 4.198 4.350 0.002 0.000 0.197 227 E C 1.626 178.259 176.600 0.056 0.000 1.007 227 E CA 0.746 57.185 56.400 0.066 0.000 0.849 227 E CB -0.737 29.012 29.700 0.082 0.000 0.774 227 E HN 0.433 nan 8.360 nan 0.000 0.506 228 E N 0.062 120.290 120.200 0.048 0.000 2.209 228 E HA -0.153 4.199 4.350 0.002 0.000 0.196 228 E C 1.851 178.470 176.600 0.032 0.000 0.993 228 E CA 0.779 57.203 56.400 0.039 0.000 0.819 228 E CB -0.089 29.633 29.700 0.036 0.000 0.745 228 E HN 0.107 nan 8.360 nan 0.000 0.477 229 V N 1.618 121.552 119.914 0.033 0.000 2.982 229 V HA -0.245 3.877 4.120 0.002 0.000 0.265 229 V C 2.167 178.269 176.094 0.014 0.000 1.122 229 V CA 2.004 64.321 62.300 0.029 0.000 1.143 229 V CB -0.578 31.266 31.823 0.035 0.000 0.726 229 V HN 0.373 nan 8.190 nan 0.000 0.507 230 S N 0.612 116.316 115.700 0.006 0.000 2.400 230 S HA -0.224 4.247 4.470 0.002 0.000 0.232 230 S C 2.114 176.659 174.600 -0.091 0.000 1.025 230 S CA 1.743 59.920 58.200 -0.038 0.000 0.993 230 S CB -0.865 62.318 63.200 -0.028 0.000 0.808 230 S HN 0.910 nan 8.310 nan 0.000 0.478 231 S N 2.112 117.792 115.700 -0.032 0.000 2.402 231 S HA 0.012 4.483 4.470 0.002 0.000 0.229 231 S C 1.806 176.411 174.600 0.009 0.000 1.021 231 S CA 0.868 59.063 58.200 -0.008 0.000 0.974 231 S CB -0.743 62.485 63.200 0.046 0.000 0.800 231 S HN 0.451 nan 8.310 nan 0.000 0.484 232 L N 1.997 123.234 121.223 0.024 0.000 2.093 232 L HA 0.119 4.460 4.340 0.002 0.000 0.208 232 L C 2.371 179.270 176.870 0.048 0.000 1.085 232 L CA 1.314 56.198 54.840 0.073 0.000 0.755 232 L CB -0.813 41.283 42.059 0.061 0.000 0.904 232 L HN 0.204 nan 8.230 nan 0.000 0.435 233 V N 0.458 120.363 119.914 -0.016 0.000 2.287 233 V HA -0.313 3.809 4.120 0.002 0.000 0.248 233 V C 2.856 178.886 176.094 -0.107 0.000 1.053 233 V CA 1.744 64.026 62.300 -0.028 0.000 1.027 233 V CB -1.531 30.284 31.823 -0.013 0.000 0.646 233 V HN 0.625 nan 8.190 nan 0.000 0.447 234 A N -0.441 122.174 122.820 -0.341 0.000 1.877 234 A HA -0.242 4.079 4.320 0.002 0.000 0.216 234 A C 2.154 179.573 177.584 -0.276 0.000 1.186 234 A CA 2.049 53.728 52.037 -0.597 0.000 0.620 234 A CB -0.786 17.766 19.000 -0.746 0.000 0.822 234 A HN 0.549 nan 8.150 nan 0.000 0.443 235 F N 0.748 120.535 119.950 -0.272 0.000 2.091 235 F HA -0.210 4.319 4.527 0.003 0.000 0.299 235 F C 1.871 177.517 175.800 -0.257 0.000 1.103 235 F CA 1.930 59.776 58.000 -0.256 0.000 1.228 235 F CB -0.218 38.688 39.000 -0.157 0.000 0.984 235 F HN 0.146 nan 8.300 nan 0.000 0.477 236 L N -0.383 120.626 121.223 -0.357 0.000 2.261 236 L HA -0.286 4.055 4.340 0.002 0.000 0.216 236 L C 1.994 178.629 176.870 -0.392 0.000 1.114 236 L CA 0.804 55.384 54.840 -0.433 0.000 0.777 236 L CB -0.847 41.114 42.059 -0.164 0.000 0.910 236 L HN 0.340 nan 8.230 nan 0.000 0.440 237 C N -0.922 118.220 119.300 -0.263 0.000 2.697 237 C HA 0.234 4.695 4.460 0.002 0.000 0.267 237 C C 1.231 176.067 174.990 -0.257 0.000 1.278 237 C CA -0.555 58.354 59.018 -0.181 0.000 1.708 237 C CB -1.053 26.708 27.740 0.034 0.000 1.860 237 C HN 0.304 nan 8.230 nan 0.000 0.589 238 M N 1.557 120.905 119.600 -0.421 0.000 2.291 238 M HA 0.236 4.718 4.480 0.002 0.000 0.324 238 M C -1.436 174.616 176.300 -0.414 0.000 1.148 238 M CA -1.401 53.649 55.300 -0.417 0.000 1.104 238 M CB 0.819 33.101 32.600 -0.531 0.000 1.483 238 M HN -0.203 nan 8.290 nan 0.000 0.467 239 P HA -0.095 nan 4.420 nan 0.000 0.220 239 P C 0.792 177.927 177.300 -0.276 0.000 1.148 239 P CA 1.201 64.165 63.100 -0.226 0.000 0.803 239 P CB -0.009 31.610 31.700 -0.135 0.000 0.782 240 A N -0.105 122.463 122.820 -0.420 0.000 2.076 240 A HA -0.015 4.306 4.320 0.002 0.000 0.220 240 A C 1.917 179.225 177.584 -0.460 0.000 1.160 240 A CA 1.769 53.515 52.037 -0.486 0.000 0.653 240 A CB -1.171 17.163 19.000 -1.110 0.000 0.801 240 A HN 0.228 nan 8.150 nan 0.000 0.455 241 A N -0.170 122.215 122.820 -0.726 0.000 2.630 241 A HA 0.425 4.747 4.320 0.002 0.000 0.290 241 A C 1.677 178.810 177.584 -0.752 0.000 1.267 241 A CA 0.765 52.228 52.037 -0.956 0.000 0.950 241 A CB -0.563 17.637 19.000 -1.333 0.000 1.144 241 A HN 0.715 nan 8.150 nan 0.000 0.527 242 S N -0.065 115.381 115.700 -0.423 0.000 2.419 242 S HA -0.256 4.215 4.470 0.002 0.000 0.235 242 S C 1.529 176.021 174.600 -0.180 0.000 1.019 242 S CA 1.592 59.651 58.200 -0.236 0.000 0.982 242 S CB -0.965 62.181 63.200 -0.090 0.000 0.789 242 S HN 0.949 nan 8.310 nan 0.000 0.490 243 Y N 0.664 120.904 120.300 -0.100 0.000 2.490 243 Y HA 0.569 5.120 4.550 0.002 0.000 0.281 243 Y C 0.368 176.237 175.900 -0.052 0.000 1.174 243 Y CA -1.388 56.677 58.100 -0.058 0.000 1.295 243 Y CB -0.617 37.821 38.460 -0.038 0.000 1.062 243 Y HN 0.162 nan 8.280 nan 0.000 0.522 244 I N 1.863 122.094 120.570 -0.564 0.000 2.307 244 I HA 0.361 4.533 4.170 0.002 0.000 0.289 244 I C -0.025 175.980 176.117 -0.186 0.000 1.021 244 I CA -0.280 60.808 61.300 -0.353 0.000 1.224 244 I CB 1.320 39.042 38.000 -0.463 0.000 1.376 244 I HN 0.165 nan 8.210 nan 0.000 0.470 245 T N 3.290 117.796 114.554 -0.079 0.000 2.889 245 T HA 0.551 4.903 4.350 0.002 0.000 0.315 245 T C 0.448 175.141 174.700 -0.012 0.000 1.291 245 T CA 0.357 62.433 62.100 -0.040 0.000 1.028 245 T CB 1.619 70.475 68.868 -0.021 0.000 1.235 245 T HN 0.906 nan 8.240 nan 0.000 0.491 246 G N 2.349 111.147 108.800 -0.003 0.000 2.148 246 G HA2 -0.179 3.783 3.960 0.002 0.000 0.254 246 G HA3 -0.179 3.783 3.960 0.002 0.000 0.254 246 G C -0.012 174.886 174.900 -0.004 0.000 0.981 246 G CA 0.244 45.340 45.100 -0.007 0.000 0.670 246 G HN 0.740 nan 8.290 nan 0.000 0.528 247 Q N 0.678 120.480 119.800 0.003 0.000 2.259 247 Q HA 0.553 4.895 4.340 0.002 0.000 0.246 247 Q C 0.435 176.445 176.000 0.016 0.000 0.920 247 Q CA 0.690 56.499 55.803 0.010 0.000 0.895 247 Q CB 1.457 30.203 28.738 0.013 0.000 1.220 247 Q HN 0.696 nan 8.270 nan 0.000 0.439 248 T N -0.669 113.894 114.554 0.014 0.000 3.064 248 T HA 0.633 4.984 4.350 0.002 0.000 0.367 248 T C 0.024 174.738 174.700 0.023 0.000 1.202 248 T CA -0.521 61.588 62.100 0.014 0.000 1.133 248 T CB -0.414 68.452 68.868 -0.004 0.000 1.074 248 T HN 0.378 nan 8.240 nan 0.000 0.519 249 I N 2.384 122.973 120.570 0.032 0.000 2.336 249 I HA 0.444 4.616 4.170 0.002 0.000 0.292 249 I C 0.176 176.316 176.117 0.037 0.000 0.991 249 I CA -0.987 60.334 61.300 0.036 0.000 1.227 249 I CB 1.435 39.461 38.000 0.042 0.000 1.366 249 I HN 0.651 nan 8.210 nan 0.000 0.466 250 C N 7.660 126.982 119.300 0.037 0.000 2.293 250 C HA 0.435 4.897 4.460 0.002 0.000 0.323 250 C C 0.870 175.884 174.990 0.040 0.000 1.240 250 C CA -0.598 58.444 59.018 0.039 0.000 1.497 250 C CB 0.060 27.825 27.740 0.040 0.000 2.171 250 C HN 0.656 nan 8.230 nan 0.000 0.465 251 V N 3.384 123.322 119.914 0.040 0.000 2.248 251 V HA 0.228 4.350 4.120 0.002 0.000 0.309 251 V C 0.355 176.473 176.094 0.039 0.000 1.722 251 V CA 0.097 62.420 62.300 0.038 0.000 1.693 251 V CB -1.105 30.740 31.823 0.036 0.000 1.470 251 V HN 0.876 nan 8.190 nan 0.000 0.518 252 D N 2.303 122.728 120.400 0.042 0.000 2.339 252 D HA 0.466 5.107 4.640 0.002 0.000 0.245 252 D C 1.507 177.832 176.300 0.042 0.000 1.115 252 D CA 0.843 54.870 54.000 0.044 0.000 0.917 252 D CB 1.779 42.609 40.800 0.050 0.000 1.192 252 D HN 0.255 nan 8.370 nan 0.000 0.428 253 G N 1.580 110.404 108.800 0.040 0.000 2.432 253 G HA2 0.247 4.209 3.960 0.002 0.000 0.219 253 G HA3 0.247 4.209 3.960 0.002 0.000 0.219 253 G C 0.856 175.782 174.900 0.042 0.000 1.135 253 G CA 0.541 45.663 45.100 0.037 0.000 0.767 253 G HN 1.009 nan 8.290 nan 0.000 0.550 254 G N -1.038 107.793 108.800 0.051 0.000 2.814 254 G HA2 0.226 4.188 3.960 0.002 0.000 0.677 254 G HA3 0.226 4.188 3.960 0.002 0.000 0.677 254 G C -0.462 174.479 174.900 0.067 0.000 1.429 254 G CA -0.171 44.968 45.100 0.065 0.000 0.868 254 G HN 1.508 nan 8.290 nan 0.000 0.553 255 L N -2.728 118.551 121.223 0.094 0.000 2.582 255 L HA 0.956 5.298 4.340 0.002 0.000 0.257 255 L C 0.009 176.967 176.870 0.147 0.000 0.974 255 L CA -0.590 54.304 54.840 0.091 0.000 0.851 255 L CB 2.115 44.207 42.059 0.055 0.000 1.424 255 L HN 1.404 nan 8.230 nan 0.000 0.412 256 T N -0.737 113.892 114.554 0.125 0.000 2.841 256 T HA 0.808 5.160 4.350 0.002 0.000 0.283 256 T C -0.606 174.193 174.700 0.164 0.000 1.000 256 T CA -0.801 61.401 62.100 0.170 0.000 0.977 256 T CB 1.939 70.867 68.868 0.100 0.000 0.979 256 T HN 0.516 nan 8.240 nan 0.000 0.446 257 V N 3.379 123.454 119.914 0.269 0.000 2.487 257 V HA 0.433 4.555 4.120 0.002 0.000 0.298 257 V C 0.597 176.891 176.094 0.332 0.000 1.028 257 V CA -0.982 61.455 62.300 0.227 0.000 0.860 257 V CB 0.862 32.789 31.823 0.173 0.000 0.991 257 V HN 1.157 nan 8.190 nan 0.000 0.427 258 N N 3.666 122.498 118.700 0.220 0.000 2.693 258 N HA -0.274 4.467 4.740 0.002 0.000 0.249 258 N C 1.117 176.695 175.510 0.112 0.000 1.119 258 N CA 0.622 53.811 53.050 0.231 0.000 0.717 258 N CB -0.646 38.065 38.487 0.373 0.000 1.071 258 N HN 1.380 nan 8.380 nan 0.000 0.555 259 G N -1.366 107.450 108.800 0.026 0.000 2.194 259 G HA2 -0.310 3.652 3.960 0.002 0.000 0.236 259 G HA3 -0.310 3.652 3.960 0.002 0.000 0.236 259 G C -0.031 174.707 174.900 -0.269 0.000 0.987 259 G CA 0.168 45.159 45.100 -0.182 0.000 0.635 259 G HN 0.325 nan 8.290 nan 0.000 0.520 260 F N 2.133 122.128 119.950 0.075 0.000 2.410 260 F HA 0.709 5.237 4.527 0.002 0.000 0.349 260 F C 0.911 176.772 175.800 0.103 0.000 1.117 260 F CA -0.328 57.705 58.000 0.055 0.000 1.104 260 F CB 1.868 40.892 39.000 0.040 0.000 1.122 260 F HN 0.057 nan 8.300 nan 0.000 0.483 261 S N 3.171 118.975 115.700 0.174 0.000 2.580 261 S HA 0.480 4.952 4.470 0.002 0.000 0.274 261 S C -1.213 173.449 174.600 0.103 0.000 1.329 261 S CA -0.154 58.139 58.200 0.155 0.000 1.036 261 S CB 0.261 63.506 63.200 0.076 0.000 0.919 261 S HN 0.471 nan 8.310 nan 0.000 0.515 262 Y N 1.670 122.010 120.300 0.068 0.000 2.421 262 Y HA 0.460 5.011 4.550 0.002 0.000 0.339 262 Y C 0.295 176.219 175.900 0.041 0.000 0.996 262 Y CA -0.684 57.447 58.100 0.052 0.000 1.046 262 Y CB 1.975 40.463 38.460 0.047 0.000 1.226 262 Y HN 0.615 nan 8.280 nan 0.000 0.445 263 Q N 2.781 122.686 119.800 0.174 0.000 2.501 263 Q HA 0.460 4.801 4.340 0.002 0.000 0.288 263 Q C -2.702 173.359 176.000 0.102 0.000 1.051 263 Q CA -2.380 53.493 55.803 0.117 0.000 0.788 263 Q CB 2.296 31.079 28.738 0.075 0.000 1.469 263 Q HN 0.426 nan 8.270 nan 0.000 0.416 264 P HA -0.031 nan 4.420 nan 0.000 0.264 264 P C -0.807 176.527 177.300 0.057 0.000 1.193 264 P CA 0.438 63.579 63.100 0.069 0.000 0.763 264 P CB 0.527 32.264 31.700 0.061 0.000 0.810 265 Q N 0.000 119.833 119.800 0.055 0.000 2.315 265 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 265 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 265 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 265 Q HN 0.000 nan 8.270 nan 0.000 0.481