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 3b4t_1_F DATA FIRST_RESID 1 DATA SEQUENCE SKREDGRLDH ELRPVIITRG FTENPAGSVL IEFGHTKVLC TASVTEGVPX DATA SEQUENCE XXXXXXLGWL TAEYAMLPSA THSRSDRESV RGRLSGRTQE ISRLIGRSLR DATA SEQUENCE AcIDLAALGE NTIAIDCDVL QADGGTRTAA ITGAYVALAD AVTYLSAAGK DATA SEQUENCE LSDPRPLScA IAAVSVGVVD GRIRVDLPYE EDSRAEVDMN VVATDTGTLV DATA SEQUENCE EIQGTGEGAT FARSTLDKLL DMALGACDTL FAAQRDALAL PYPGVLP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.137 121.537 120.400 0.000 0.000 2.508 2 K HA 0.527 4.847 4.320 -0.000 0.000 0.260 2 K C -1.256 175.340 176.600 -0.006 0.000 0.949 2 K CA -0.796 55.489 56.287 -0.004 0.000 0.834 2 K CB 2.186 34.683 32.500 -0.005 0.000 1.365 2 K HN 0.143 nan 8.250 nan 0.000 0.437 3 R N 0.783 121.276 120.500 -0.011 0.000 2.649 3 R HA 0.014 4.354 4.340 -0.000 0.000 0.270 3 R C 1.099 177.397 176.300 -0.003 0.000 1.105 3 R CA -0.300 55.794 56.100 -0.009 0.000 1.193 3 R CB 0.344 30.634 30.300 -0.016 0.000 1.120 3 R HN 0.639 nan 8.270 nan 0.000 0.561 4 E N 1.145 121.347 120.200 0.003 0.000 2.160 4 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 4 E C 0.581 177.190 176.600 0.015 0.000 0.991 4 E CA 1.894 58.300 56.400 0.010 0.000 0.810 4 E CB -0.024 29.686 29.700 0.017 0.000 0.742 4 E HN 0.626 nan 8.360 nan 0.000 0.466 5 D N -1.914 118.494 120.400 0.014 0.000 2.328 5 D HA 0.131 4.770 4.640 -0.000 0.000 0.221 5 D C 1.174 177.473 176.300 -0.002 0.000 1.072 5 D CA 0.598 54.607 54.000 0.016 0.000 0.850 5 D CB -0.028 40.785 40.800 0.023 0.000 0.922 5 D HN 0.245 nan 8.370 nan 0.000 0.516 6 G N 0.331 109.126 108.800 -0.007 0.000 2.159 6 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 6 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 6 G C 0.363 175.245 174.900 -0.030 0.000 0.977 6 G CA -0.091 45.001 45.100 -0.015 0.000 0.652 6 G HN 0.447 nan 8.290 nan 0.000 0.531 7 R N -0.523 119.953 120.500 -0.041 0.000 2.615 7 R HA 0.621 4.961 4.340 -0.000 0.000 0.270 7 R C 0.950 177.207 176.300 -0.072 0.000 1.081 7 R CA -0.387 55.669 56.100 -0.072 0.000 1.154 7 R CB 0.424 30.673 30.300 -0.086 0.000 1.063 7 R HN 0.267 nan 8.270 nan 0.000 0.519 8 L N 0.856 122.008 121.223 -0.117 0.000 2.454 8 L HA 0.090 4.430 4.340 -0.000 0.000 0.256 8 L C 1.006 177.815 176.870 -0.101 0.000 1.136 8 L CA -0.462 54.325 54.840 -0.088 0.000 0.804 8 L CB 0.784 42.795 42.059 -0.080 0.000 1.181 8 L HN 0.579 nan 8.230 nan 0.000 0.469 9 D N -0.778 119.621 120.400 -0.001 0.000 2.263 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 9 D C 1.547 177.856 176.300 0.016 0.000 0.971 9 D CA 1.294 55.301 54.000 0.012 0.000 0.867 9 D CB 0.027 40.853 40.800 0.045 0.000 0.929 9 D HN 0.559 nan 8.370 nan 0.000 0.492 10 H N -0.835 118.216 119.070 -0.032 0.000 2.586 10 H HA 0.290 4.846 4.556 -0.000 0.000 0.273 10 H C -0.219 175.079 175.328 -0.050 0.000 0.997 10 H CA -0.130 55.895 56.048 -0.038 0.000 1.177 10 H CB 0.143 29.886 29.762 -0.031 0.000 1.471 10 H HN 0.025 nan 8.280 nan 0.000 0.538 11 E N 1.907 121.811 120.200 -0.495 0.000 2.227 11 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 11 E C -0.301 176.162 176.600 -0.228 0.000 1.015 11 E CA -0.613 55.539 56.400 -0.413 0.000 0.823 11 E CB 2.248 31.697 29.700 -0.417 0.000 1.081 11 E HN 0.238 nan 8.360 nan 0.000 0.396 12 L N 3.141 124.238 121.223 -0.210 0.000 2.417 12 L HA 0.240 4.580 4.340 -0.000 0.000 0.268 12 L C 0.997 177.739 176.870 -0.214 0.000 1.158 12 L CA -0.269 54.432 54.840 -0.231 0.000 0.819 12 L CB 0.311 42.187 42.059 -0.304 0.000 1.112 12 L HN 0.383 nan 8.230 nan 0.000 0.458 13 R N 1.812 122.189 120.500 -0.206 0.000 2.861 13 R HA 0.098 4.437 4.340 -0.000 0.000 0.268 13 R C -2.187 173.994 176.300 -0.198 0.000 1.027 13 R CA -1.362 54.640 56.100 -0.164 0.000 1.163 13 R CB -0.368 29.867 30.300 -0.109 0.000 1.060 13 R HN 0.348 nan 8.270 nan 0.000 0.483 14 P HA -0.044 nan 4.420 nan 0.000 0.262 14 P C -0.947 176.270 177.300 -0.138 0.000 1.182 14 P CA 0.304 63.325 63.100 -0.132 0.000 0.761 14 P CB 0.495 32.133 31.700 -0.104 0.000 0.795 15 V N 6.101 125.930 119.914 -0.142 0.000 2.384 15 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 15 V C 0.327 176.408 176.094 -0.022 0.000 1.020 15 V CA -0.336 61.898 62.300 -0.108 0.000 0.850 15 V CB 1.058 32.756 31.823 -0.208 0.000 0.987 15 V HN 0.383 nan 8.190 nan 0.000 0.436 16 I N 6.220 126.808 120.570 0.030 0.000 2.436 16 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 16 I C -0.690 175.450 176.117 0.039 0.000 1.010 16 I CA -0.419 60.895 61.300 0.022 0.000 1.098 16 I CB 1.995 39.998 38.000 0.005 0.000 1.266 16 I HN 0.400 nan 8.210 nan 0.000 0.434 17 I N 5.392 125.982 120.570 0.032 0.000 2.411 17 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 17 I C -0.614 175.516 176.117 0.022 0.000 1.012 17 I CA -0.252 61.067 61.300 0.032 0.000 1.119 17 I CB 1.919 39.950 38.000 0.051 0.000 1.261 17 I HN 0.497 nan 8.210 nan 0.000 0.448 18 T N 5.962 120.523 114.554 0.011 0.000 2.842 18 T HA 0.445 4.795 4.350 -0.000 0.000 0.308 18 T C 0.094 174.822 174.700 0.046 0.000 1.041 18 T CA -0.675 61.449 62.100 0.040 0.000 0.964 18 T CB 0.721 69.639 68.868 0.083 0.000 0.972 18 T HN 0.439 nan 8.240 nan 0.000 0.460 19 R N 1.104 121.618 120.500 0.023 0.000 2.577 19 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 19 R C 1.284 177.577 176.300 -0.012 0.000 1.084 19 R CA -0.154 55.940 56.100 -0.011 0.000 1.163 19 R CB 0.353 30.619 30.300 -0.056 0.000 1.100 19 R HN 0.873 nan 8.270 nan 0.000 0.547 20 G N 1.292 110.056 108.800 -0.060 0.000 2.305 20 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 20 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 20 G C 0.261 175.167 174.900 0.009 0.000 1.036 20 G CA 0.517 45.572 45.100 -0.075 0.000 0.887 20 G HN 0.670 nan 8.290 nan 0.000 0.505 21 F N 1.277 121.185 119.950 -0.070 0.000 2.234 21 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 21 F C 1.731 177.504 175.800 -0.045 0.000 1.087 21 F CA 2.095 60.066 58.000 -0.050 0.000 1.340 21 F CB 0.280 39.255 39.000 -0.043 0.000 1.031 21 F HN 0.474 nan 8.300 nan 0.000 0.500 22 T N -3.308 111.253 114.554 0.011 0.000 2.906 22 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 22 T C 0.348 175.022 174.700 -0.043 0.000 1.075 22 T CA -0.652 61.410 62.100 -0.063 0.000 1.005 22 T CB 1.930 70.799 68.868 0.002 0.000 1.136 22 T HN 0.182 nan 8.240 nan 0.000 0.498 23 E N 0.446 120.618 120.200 -0.046 0.000 2.166 23 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 23 E C 1.701 178.298 176.600 -0.006 0.000 0.967 23 E CA 0.171 56.558 56.400 -0.022 0.000 0.840 23 E CB 0.018 29.707 29.700 -0.018 0.000 0.795 23 E HN 0.492 nan 8.360 nan 0.000 0.470 24 N N 1.024 119.715 118.700 -0.016 0.000 2.084 24 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 24 N C -1.625 173.855 175.510 -0.050 0.000 1.030 24 N CA 0.832 53.870 53.050 -0.021 0.000 0.849 24 N CB -1.487 36.989 38.487 -0.020 0.000 1.012 24 N HN 0.155 nan 8.380 nan 0.000 0.423 25 P HA 0.156 nan 4.420 nan 0.000 0.271 25 P C 0.211 177.440 177.300 -0.118 0.000 1.216 25 P CA -0.031 63.019 63.100 -0.084 0.000 0.776 25 P CB 0.728 32.398 31.700 -0.049 0.000 0.881 26 A N 2.744 125.425 122.820 -0.232 0.000 2.024 26 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 26 A C 1.184 178.767 177.584 -0.002 0.000 1.164 26 A CA 1.690 53.550 52.037 -0.295 0.000 0.643 26 A CB -0.982 17.711 19.000 -0.511 0.000 0.806 26 A HN 0.647 nan 8.150 nan 0.000 0.451 27 G N -1.496 107.281 108.800 -0.037 0.000 2.707 27 G HA2 0.477 4.437 3.960 -0.000 0.000 0.299 27 G HA3 0.477 4.437 3.960 -0.000 0.000 0.299 27 G C -0.987 173.892 174.900 -0.035 0.000 1.442 27 G CA 0.374 45.461 45.100 -0.023 0.000 1.009 27 G HN 0.423 nan 8.290 nan 0.000 0.515 28 S N 1.290 116.969 115.700 -0.034 0.000 2.775 28 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 28 S C -0.995 173.618 174.600 0.022 0.000 1.156 28 S CA -0.453 57.750 58.200 0.004 0.000 1.081 28 S CB 1.121 64.340 63.200 0.032 0.000 1.054 28 S HN 0.664 nan 8.310 nan 0.000 0.482 29 V N 5.651 125.565 119.914 -0.001 0.000 2.483 29 V HA 0.526 4.646 4.120 -0.000 0.000 0.297 29 V C -0.564 175.476 176.094 -0.090 0.000 1.027 29 V CA -0.785 61.503 62.300 -0.021 0.000 0.855 29 V CB 1.510 33.318 31.823 -0.025 0.000 0.995 29 V HN 0.806 nan 8.190 nan 0.000 0.424 30 L N 6.509 127.636 121.223 -0.160 0.000 2.260 30 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 30 L C -0.483 176.279 176.870 -0.180 0.000 1.057 30 L CA 0.350 54.992 54.840 -0.329 0.000 0.811 30 L CB 0.797 42.401 42.059 -0.757 0.000 1.184 30 L HN 0.669 nan 8.230 nan 0.000 0.429 31 I N 4.417 124.898 120.570 -0.148 0.000 2.474 31 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 31 I C -0.869 175.212 176.117 -0.060 0.000 1.005 31 I CA -0.337 60.922 61.300 -0.069 0.000 1.113 31 I CB 1.323 39.283 38.000 -0.067 0.000 1.289 31 I HN 0.676 nan 8.210 nan 0.000 0.436 32 E N 6.970 127.202 120.200 0.053 0.000 2.224 32 E HA 0.341 4.691 4.350 -0.000 0.000 0.265 32 E C -1.630 175.172 176.600 0.337 0.000 0.878 32 E CA -0.566 55.889 56.400 0.092 0.000 0.759 32 E CB 2.016 31.728 29.700 0.020 0.000 1.164 32 E HN 0.317 nan 8.360 nan 0.000 0.414 33 F N 2.367 122.283 119.950 -0.057 0.000 2.307 33 F HA 0.366 4.892 4.527 -0.000 0.000 0.369 33 F C 1.139 176.903 175.800 -0.060 0.000 1.076 33 F CA -0.431 57.536 58.000 -0.055 0.000 1.149 33 F CB 0.651 39.627 39.000 -0.039 0.000 1.410 33 F HN 0.816 nan 8.300 nan 0.000 0.481 34 G N 2.902 111.718 108.800 0.028 0.000 2.591 34 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 34 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 34 G C 1.163 175.981 174.900 -0.137 0.000 1.195 34 G CA 0.349 45.388 45.100 -0.101 0.000 0.989 34 G HN 0.565 nan 8.290 nan 0.000 0.551 35 H N 1.261 120.361 119.070 0.051 0.000 2.548 35 H HA 0.157 4.713 4.556 -0.000 0.000 0.268 35 H C 1.251 176.590 175.328 0.019 0.000 0.975 35 H CA 1.257 57.324 56.048 0.032 0.000 1.195 35 H CB -0.206 29.577 29.762 0.034 0.000 1.397 35 H HN 0.331 nan 8.280 nan 0.000 0.572 36 T N 2.795 117.425 114.554 0.126 0.000 2.834 36 T HA 0.162 4.512 4.350 -0.000 0.000 0.298 36 T C 0.381 175.085 174.700 0.006 0.000 0.966 36 T CA 0.148 62.282 62.100 0.057 0.000 1.141 36 T CB 0.572 69.474 68.868 0.057 0.000 0.905 36 T HN 0.185 nan 8.240 nan 0.000 0.535 37 K N 2.739 123.115 120.400 -0.040 0.000 2.426 37 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 37 K C -1.339 175.184 176.600 -0.128 0.000 0.936 37 K CA -0.833 55.403 56.287 -0.087 0.000 0.801 37 K CB 2.263 34.713 32.500 -0.084 0.000 1.139 37 K HN 0.271 nan 8.250 nan 0.000 0.424 38 V N 3.449 123.266 119.914 -0.161 0.000 2.525 38 V HA 0.257 4.377 4.120 -0.000 0.000 0.299 38 V C -0.929 175.053 176.094 -0.185 0.000 1.034 38 V CA -1.015 61.184 62.300 -0.168 0.000 0.863 38 V CB 1.645 33.373 31.823 -0.157 0.000 0.999 38 V HN 0.585 nan 8.190 nan 0.000 0.423 39 L N 5.613 126.727 121.223 -0.181 0.000 2.278 39 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 39 L C -0.288 176.516 176.870 -0.109 0.000 1.072 39 L CA 0.370 55.108 54.840 -0.171 0.000 0.819 39 L CB 0.336 42.313 42.059 -0.137 0.000 1.176 39 L HN 0.825 nan 8.230 nan 0.000 0.435 40 C N 3.835 123.081 119.300 -0.089 0.000 2.301 40 C HA 0.746 5.206 4.460 -0.000 0.000 0.323 40 C C 0.431 175.398 174.990 -0.038 0.000 1.265 40 C CA -0.608 58.376 59.018 -0.058 0.000 1.503 40 C CB 0.314 28.023 27.740 -0.052 0.000 2.195 40 C HN 0.893 nan 8.230 nan 0.000 0.477 41 T N 0.029 114.563 114.554 -0.032 0.000 2.912 41 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 41 T C -0.586 174.094 174.700 -0.034 0.000 1.030 41 T CA -0.516 61.568 62.100 -0.027 0.000 1.020 41 T CB 1.926 70.782 68.868 -0.020 0.000 1.056 41 T HN 0.935 nan 8.240 nan 0.000 0.480 42 A N 1.981 124.776 122.820 -0.042 0.000 2.363 42 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 42 A C -0.064 177.481 177.584 -0.065 0.000 1.237 42 A CA -0.788 51.220 52.037 -0.049 0.000 0.773 42 A CB 0.775 19.745 19.000 -0.049 0.000 1.153 42 A HN 0.780 nan 8.150 nan 0.000 0.473 43 S N 0.864 116.529 115.700 -0.058 0.000 2.508 43 S HA 0.585 5.055 4.470 -0.000 0.000 0.284 43 S C -0.086 174.477 174.600 -0.062 0.000 1.192 43 S CA -0.511 57.647 58.200 -0.070 0.000 1.070 43 S CB 1.553 64.725 63.200 -0.046 0.000 1.004 43 S HN 0.561 nan 8.310 nan 0.000 0.493 44 V N 3.308 123.170 119.914 -0.087 0.000 2.459 44 V HA 0.730 4.849 4.120 -0.000 0.000 0.295 44 V C 0.383 176.469 176.094 -0.013 0.000 1.029 44 V CA -0.488 61.784 62.300 -0.046 0.000 0.874 44 V CB 1.624 33.414 31.823 -0.055 0.000 0.985 44 V HN 1.085 nan 8.190 nan 0.000 0.438 45 T N 1.116 115.681 114.554 0.018 0.000 2.865 45 T HA 0.654 5.004 4.350 -0.000 0.000 0.294 45 T C -0.743 173.984 174.700 0.045 0.000 1.119 45 T CA -0.923 61.196 62.100 0.031 0.000 1.007 45 T CB 2.191 71.078 68.868 0.031 0.000 1.225 45 T HN 0.537 nan 8.240 nan 0.000 0.515 46 E N -0.062 120.165 120.200 0.044 0.000 2.248 46 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 46 E C 0.556 177.182 176.600 0.045 0.000 1.008 46 E CA -0.326 56.101 56.400 0.045 0.000 0.856 46 E CB 1.246 30.970 29.700 0.039 0.000 1.120 46 E HN 1.227 nan 8.360 nan 0.000 0.397 47 G N -0.144 108.684 108.800 0.046 0.000 2.796 47 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.571 47 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.571 47 G C -0.513 174.423 174.900 0.060 0.000 1.370 47 G CA -0.501 44.626 45.100 0.044 0.000 0.856 47 G HN 0.860 nan 8.290 nan 0.000 0.538 48 V N -2.864 117.080 119.914 0.049 0.000 3.182 48 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 48 V C -1.523 174.577 176.094 0.009 0.000 1.240 48 V CA -1.034 61.300 62.300 0.056 0.000 1.063 48 V CB 0.441 32.302 31.823 0.063 0.000 1.076 48 V HN 1.093 nan 8.190 nan 0.000 0.446 58 G N -0.570 108.307 108.800 0.128 0.000 2.557 58 G HA2 0.559 4.519 3.960 -0.000 0.000 0.302 58 G HA3 0.559 4.519 3.960 -0.000 0.000 0.302 58 G C -1.870 173.208 174.900 0.297 0.000 1.311 58 G CA -0.400 44.799 45.100 0.164 0.000 1.030 58 G HN 0.642 nan 8.290 nan 0.000 0.509 59 W N -0.306 121.004 121.300 0.017 0.000 2.962 59 W HA 0.666 5.326 4.660 -0.000 0.000 0.341 59 W C -1.928 174.602 176.519 0.018 0.000 1.155 59 W CA -0.880 56.475 57.345 0.017 0.000 1.165 59 W CB 2.019 31.488 29.460 0.015 0.000 1.435 59 W HN 0.497 nan 8.180 nan 0.000 0.546 60 L N 3.912 124.540 121.223 -0.992 0.000 2.410 60 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 60 L C -0.859 175.457 176.870 -0.923 0.000 0.983 60 L CA 0.019 54.430 54.840 -0.715 0.000 0.822 60 L CB 2.265 44.045 42.059 -0.465 0.000 1.285 60 L HN 0.358 nan 8.230 nan 0.000 0.409 61 T N 3.329 117.662 114.554 -0.367 0.000 2.908 61 T HA 0.896 5.246 4.350 -0.000 0.000 0.290 61 T C -1.153 173.502 174.700 -0.075 0.000 1.034 61 T CA -0.081 61.938 62.100 -0.136 0.000 1.010 61 T CB 1.641 70.566 68.868 0.095 0.000 1.068 61 T HN 0.874 nan 8.240 nan 0.000 0.481 62 A N 3.059 125.865 122.820 -0.024 0.000 2.422 62 A HA 0.776 5.095 4.320 -0.000 0.000 0.302 62 A C -1.047 176.558 177.584 0.036 0.000 1.041 62 A CA -0.716 51.319 52.037 -0.004 0.000 0.708 62 A CB 1.359 20.349 19.000 -0.016 0.000 1.257 62 A HN 0.822 nan 8.150 nan 0.000 0.414 63 E N 0.648 120.874 120.200 0.044 0.000 2.256 63 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 63 E C -1.890 174.769 176.600 0.098 0.000 0.877 63 E CA -0.481 55.959 56.400 0.068 0.000 0.757 63 E CB 2.599 32.324 29.700 0.042 0.000 1.183 63 E HN 0.648 nan 8.360 nan 0.000 0.418 64 Y N 1.980 122.269 120.300 -0.018 0.000 2.429 64 Y HA 0.715 5.265 4.550 -0.000 0.000 0.342 64 Y C -1.253 174.633 175.900 -0.024 0.000 1.004 64 Y CA -0.587 57.496 58.100 -0.027 0.000 1.075 64 Y CB 1.375 39.816 38.460 -0.030 0.000 1.214 64 Y HN 0.634 nan 8.280 nan 0.000 0.455 65 A N 6.318 128.763 122.820 -0.624 0.000 2.606 65 A HA 0.728 5.047 4.320 -0.000 0.000 0.293 65 A C -1.744 175.492 177.584 -0.581 0.000 1.082 65 A CA -1.062 50.714 52.037 -0.435 0.000 0.685 65 A CB 1.536 20.425 19.000 -0.186 0.000 1.284 65 A HN 0.781 nan 8.150 nan 0.000 0.408 66 M N 2.374 121.780 119.600 -0.324 0.000 2.243 66 M HA 0.400 4.880 4.480 -0.000 0.000 0.324 66 M C -0.678 175.539 176.300 -0.139 0.000 1.031 66 M CA -0.374 54.784 55.300 -0.237 0.000 0.949 66 M CB 1.531 34.047 32.600 -0.141 0.000 1.615 66 M HN 0.588 nan 8.290 nan 0.000 0.430 67 L N 3.878 125.026 121.223 -0.125 0.000 2.506 67 L HA 0.012 4.352 4.340 -0.000 0.000 0.281 67 L C -1.371 175.458 176.870 -0.068 0.000 1.228 67 L CA -1.190 53.600 54.840 -0.083 0.000 0.850 67 L CB -0.001 42.014 42.059 -0.073 0.000 1.110 67 L HN 0.441 nan 8.230 nan 0.000 0.496 68 P HA -0.179 nan 4.420 nan 0.000 0.216 68 P C 1.362 178.637 177.300 -0.042 0.000 1.150 68 P CA 1.384 64.461 63.100 -0.039 0.000 0.843 68 P CB 0.180 31.863 31.700 -0.028 0.000 0.787 69 S N -1.850 113.823 115.700 -0.044 0.000 2.558 69 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 69 S C 1.900 176.462 174.600 -0.062 0.000 0.975 69 S CA 0.374 58.547 58.200 -0.044 0.000 0.912 69 S CB -0.852 62.328 63.200 -0.034 0.000 0.776 69 S HN 0.074 nan 8.310 nan 0.000 0.526 70 A N 2.310 125.084 122.820 -0.076 0.000 1.940 70 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 70 A C 1.684 179.184 177.584 -0.141 0.000 1.176 70 A CA 1.510 53.489 52.037 -0.097 0.000 0.631 70 A CB -1.472 17.468 19.000 -0.101 0.000 0.814 70 A HN 0.722 nan 8.150 nan 0.000 0.446 71 T N -4.023 110.447 114.554 -0.139 0.000 2.849 71 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 71 T C 0.939 175.520 174.700 -0.199 0.000 1.004 71 T CA -0.069 61.903 62.100 -0.213 0.000 1.021 71 T CB 0.328 69.118 68.868 -0.131 0.000 1.013 71 T HN 0.352 nan 8.240 nan 0.000 0.527 72 H N 0.992 119.956 119.070 -0.177 0.000 2.353 72 H HA -0.014 4.542 4.556 -0.000 0.000 0.298 72 H C 1.270 176.530 175.328 -0.112 0.000 1.103 72 H CA 1.737 57.675 56.048 -0.183 0.000 1.293 72 H CB -0.468 29.124 29.762 -0.284 0.000 1.372 72 H HN 0.775 nan 8.280 nan 0.000 0.501 73 S N 0.448 116.165 115.700 0.028 0.000 2.502 73 S HA 0.380 4.850 4.470 -0.000 0.000 0.304 73 S C -0.001 174.592 174.600 -0.011 0.000 1.097 73 S CA -1.081 57.123 58.200 0.007 0.000 1.045 73 S CB 2.838 66.046 63.200 0.013 0.000 1.019 73 S HN 0.277 nan 8.310 nan 0.000 0.481 74 R N 1.907 122.399 120.500 -0.013 0.000 2.523 74 R HA 0.087 4.427 4.340 -0.000 0.000 0.281 74 R C 0.029 176.321 176.300 -0.014 0.000 0.969 74 R CA 0.564 56.653 56.100 -0.018 0.000 1.093 74 R CB 0.091 30.383 30.300 -0.015 0.000 0.917 74 R HN 0.885 nan 8.270 nan 0.000 0.408 75 S N 2.953 118.643 115.700 -0.018 0.000 2.549 75 S HA 0.241 4.711 4.470 -0.000 0.000 0.297 75 S C -0.801 173.793 174.600 -0.010 0.000 1.115 75 S CA -1.187 57.006 58.200 -0.010 0.000 1.059 75 S CB 1.778 64.972 63.200 -0.010 0.000 1.046 75 S HN 0.573 nan 8.310 nan 0.000 0.506 76 D N 1.714 122.112 120.400 -0.004 0.000 2.455 76 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 76 D C 0.379 176.676 176.300 -0.006 0.000 1.138 76 D CA 0.359 54.357 54.000 -0.004 0.000 0.877 76 D CB 0.349 41.150 40.800 0.001 0.000 1.187 76 D HN 0.498 nan 8.370 nan 0.000 0.451 77 R N 1.938 122.433 120.500 -0.008 0.000 2.449 77 R HA -0.027 4.313 4.340 -0.000 0.000 0.296 77 R C 1.031 177.328 176.300 -0.005 0.000 1.047 77 R CA 0.070 56.164 56.100 -0.011 0.000 1.018 77 R CB 0.429 30.722 30.300 -0.012 0.000 0.962 77 R HN 0.452 nan 8.270 nan 0.000 0.428 78 E N 1.097 121.294 120.200 -0.005 0.000 2.153 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 78 E C 1.765 178.366 176.600 0.002 0.000 0.988 78 E CA 1.798 58.199 56.400 0.002 0.000 0.811 78 E CB 0.145 29.849 29.700 0.006 0.000 0.746 78 E HN 0.760 nan 8.360 nan 0.000 0.466 79 S N 0.264 115.963 115.700 -0.002 0.000 2.383 79 S HA -0.114 4.355 4.470 -0.000 0.000 0.227 79 S C 2.168 176.768 174.600 -0.000 0.000 1.026 79 S CA 0.924 59.124 58.200 -0.001 0.000 0.981 79 S CB -0.381 62.816 63.200 -0.004 0.000 0.818 79 S HN 0.050 nan 8.310 nan 0.000 0.472 80 V N 1.799 121.712 119.914 -0.002 0.000 2.379 80 V HA 0.022 4.142 4.120 -0.000 0.000 0.245 80 V C 2.871 178.966 176.094 0.001 0.000 1.044 80 V CA 1.820 64.120 62.300 -0.001 0.000 1.036 80 V CB -0.745 31.076 31.823 -0.002 0.000 0.664 80 V HN 0.427 nan 8.190 nan 0.000 0.453 81 R N -0.213 120.288 120.500 0.002 0.000 2.189 81 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 81 R C 1.717 178.020 176.300 0.005 0.000 1.092 81 R CA 1.031 57.133 56.100 0.004 0.000 0.989 81 R CB -0.105 30.198 30.300 0.006 0.000 0.876 81 R HN 0.617 nan 8.270 nan 0.000 0.457 82 G N 0.389 109.192 108.800 0.005 0.000 2.157 82 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.239 82 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.239 82 G C -0.175 174.730 174.900 0.008 0.000 0.982 82 G CA 0.335 45.439 45.100 0.006 0.000 0.650 82 G HN 0.530 nan 8.290 nan 0.000 0.527 83 R N -1.152 119.354 120.500 0.010 0.000 2.692 83 R HA 0.715 5.055 4.340 -0.000 0.000 0.269 83 R C -0.831 175.479 176.300 0.016 0.000 1.030 83 R CA -1.254 54.854 56.100 0.013 0.000 0.882 83 R CB 0.704 31.012 30.300 0.013 0.000 1.250 83 R HN 0.172 nan 8.270 nan 0.000 0.465 84 L N 2.194 123.430 121.223 0.021 0.000 2.371 84 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 84 L C 0.636 177.524 176.870 0.029 0.000 1.124 84 L CA -0.613 54.244 54.840 0.028 0.000 0.816 84 L CB 1.494 43.573 42.059 0.034 0.000 1.129 84 L HN 0.879 nan 8.230 nan 0.000 0.448 85 S N 1.199 116.919 115.700 0.034 0.000 2.603 85 S HA 0.198 4.668 4.470 -0.000 0.000 0.268 85 S C 1.245 175.865 174.600 0.034 0.000 1.317 85 S CA -0.279 57.941 58.200 0.033 0.000 1.012 85 S CB 1.474 64.696 63.200 0.038 0.000 0.926 85 S HN 0.784 nan 8.310 nan 0.000 0.539 86 G N 1.153 109.969 108.800 0.026 0.000 2.440 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 86 G C 1.420 176.329 174.900 0.016 0.000 1.154 86 G CA 0.800 45.912 45.100 0.020 0.000 0.767 86 G HN 0.834 nan 8.290 nan 0.000 0.552 87 R N -0.157 120.355 120.500 0.020 0.000 2.091 87 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 87 R C 2.480 178.784 176.300 0.007 0.000 1.136 87 R CA 1.964 58.069 56.100 0.008 0.000 0.959 87 R CB -0.621 29.696 30.300 0.028 0.000 0.856 87 R HN 0.317 nan 8.270 nan 0.000 0.437 88 T N 0.967 115.561 114.554 0.065 0.000 2.777 88 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 88 T C 1.751 176.494 174.700 0.072 0.000 1.040 88 T CA 1.024 63.200 62.100 0.127 0.000 1.141 88 T CB -0.059 68.889 68.868 0.134 0.000 0.868 88 T HN 0.291 nan 8.240 nan 0.000 0.444 89 Q N 0.666 120.491 119.800 0.041 0.000 2.123 89 Q HA -0.060 4.279 4.340 -0.000 0.000 0.199 89 Q C 2.315 178.318 176.000 0.004 0.000 0.966 89 Q CA 1.063 56.884 55.803 0.030 0.000 0.845 89 Q CB -0.272 28.483 28.738 0.028 0.000 0.907 89 Q HN 0.684 nan 8.270 nan 0.000 0.439 90 E N 0.659 120.849 120.200 -0.016 0.000 2.023 90 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 90 E C 2.034 178.586 176.600 -0.080 0.000 1.003 90 E CA 1.060 57.437 56.400 -0.039 0.000 0.809 90 E CB -0.112 29.561 29.700 -0.044 0.000 0.755 90 E HN 0.296 nan 8.360 nan 0.000 0.449 91 I N 0.772 121.248 120.570 -0.157 0.000 2.315 91 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 91 I C 2.604 178.617 176.117 -0.173 0.000 1.117 91 I CA 0.769 61.897 61.300 -0.288 0.000 1.404 91 I CB -0.214 37.346 38.000 -0.732 0.000 1.071 91 I HN 0.096 nan 8.210 nan 0.000 0.419 92 S N 0.661 116.327 115.700 -0.056 0.000 2.359 92 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 92 S C 2.085 176.692 174.600 0.012 0.000 1.035 92 S CA 1.428 59.648 58.200 0.034 0.000 1.018 92 S CB -0.282 62.965 63.200 0.077 0.000 0.876 92 S HN 0.382 nan 8.310 nan 0.000 0.448 93 R N 0.449 120.952 120.500 0.005 0.000 2.081 93 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 93 R C 2.358 178.656 176.300 -0.004 0.000 1.131 93 R CA 1.092 57.201 56.100 0.014 0.000 0.960 93 R CB -0.591 29.722 30.300 0.021 0.000 0.856 93 R HN 0.287 nan 8.270 nan 0.000 0.436 94 L N 1.338 122.544 121.223 -0.029 0.000 1.990 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 94 L C 1.942 178.793 176.870 -0.032 0.000 1.072 94 L CA 1.795 56.612 54.840 -0.037 0.000 0.755 94 L CB -0.365 41.653 42.059 -0.069 0.000 0.889 94 L HN 0.144 nan 8.230 nan 0.000 0.432 95 I N -0.421 120.128 120.570 -0.036 0.000 2.208 95 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 95 I C 2.516 178.619 176.117 -0.025 0.000 1.097 95 I CA 1.301 62.588 61.300 -0.021 0.000 1.363 95 I CB -1.274 36.725 38.000 -0.000 0.000 1.051 95 I HN 0.468 nan 8.210 nan 0.000 0.413 96 G N 0.809 109.591 108.800 -0.030 0.000 2.421 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 96 G C 1.814 176.672 174.900 -0.070 0.000 1.171 96 G CA 0.445 45.506 45.100 -0.066 0.000 0.775 96 G HN 0.277 nan 8.290 nan 0.000 0.543 97 R N 0.384 120.867 120.500 -0.028 0.000 2.080 97 R HA -0.065 4.275 4.340 -0.000 0.000 0.236 97 R C 3.046 179.337 176.300 -0.016 0.000 1.137 97 R CA 1.585 57.677 56.100 -0.013 0.000 0.943 97 R CB -0.590 29.713 30.300 0.006 0.000 0.846 97 R HN 0.321 nan 8.270 nan 0.000 0.431 98 S N 1.282 116.975 115.700 -0.011 0.000 2.359 98 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 98 S C 2.035 176.641 174.600 0.010 0.000 1.035 98 S CA 1.211 59.412 58.200 0.001 0.000 1.018 98 S CB -0.241 62.960 63.200 0.001 0.000 0.876 98 S HN 0.218 nan 8.310 nan 0.000 0.448 99 L N 0.712 121.936 121.223 0.002 0.000 2.072 99 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 99 L C 2.610 179.475 176.870 -0.008 0.000 1.079 99 L CA 1.040 55.894 54.840 0.023 0.000 0.752 99 L CB -0.412 41.648 42.059 0.003 0.000 0.906 99 L HN 0.196 nan 8.230 nan 0.000 0.436 100 R N 0.069 120.527 120.500 -0.069 0.000 2.241 100 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 100 R C 2.249 178.534 176.300 -0.025 0.000 1.101 100 R CA 0.940 56.985 56.100 -0.091 0.000 0.995 100 R CB -0.335 29.866 30.300 -0.165 0.000 0.870 100 R HN 0.342 nan 8.270 nan 0.000 0.463 101 A N -0.176 122.642 122.820 -0.003 0.000 2.067 101 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 101 A C 1.655 179.251 177.584 0.020 0.000 1.158 101 A CA 0.969 53.013 52.037 0.011 0.000 0.661 101 A CB -0.007 19.001 19.000 0.013 0.000 0.801 101 A HN 0.402 nan 8.150 nan 0.000 0.452 102 c N -0.296 118.326 118.600 0.036 0.000 3.115 102 c HA 0.504 5.074 4.570 -0.000 0.000 0.277 102 c C 0.196 174.327 174.090 0.068 0.000 1.460 102 c CA -0.735 55.627 56.329 0.054 0.000 1.789 102 c CB -1.635 40.920 42.510 0.075 0.000 2.674 102 c HN 0.446 nan 8.230 nan 0.000 0.582 103 I N 0.398 120.993 120.570 0.041 0.000 2.474 103 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 103 I C -0.598 175.535 176.117 0.025 0.000 1.005 103 I CA -0.114 61.204 61.300 0.031 0.000 1.113 103 I CB 1.217 39.219 38.000 0.004 0.000 1.289 103 I HN -0.092 nan 8.210 nan 0.000 0.436 104 D N 6.074 126.492 120.400 0.029 0.000 2.494 104 D HA 0.249 4.889 4.640 -0.000 0.000 0.217 104 D C 0.987 177.309 176.300 0.037 0.000 1.153 104 D CA -0.109 53.910 54.000 0.032 0.000 0.954 104 D CB 0.809 41.627 40.800 0.030 0.000 1.034 104 D HN 0.500 nan 8.370 nan 0.000 0.518 105 L N 2.078 123.329 121.223 0.046 0.000 2.261 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 105 L C 2.306 179.216 176.870 0.067 0.000 1.114 105 L CA 1.046 55.924 54.840 0.064 0.000 0.777 105 L CB -0.225 41.898 42.059 0.106 0.000 0.910 105 L HN 0.339 nan 8.230 nan 0.000 0.440 106 A N -0.192 122.662 122.820 0.057 0.000 2.067 106 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 106 A C 2.093 179.700 177.584 0.038 0.000 1.156 106 A CA 1.166 53.232 52.037 0.048 0.000 0.683 106 A CB -0.286 18.739 19.000 0.042 0.000 0.808 106 A HN 0.337 nan 8.150 nan 0.000 0.455 107 A N -1.426 121.415 122.820 0.035 0.000 2.507 107 A HA 0.531 4.850 4.320 -0.000 0.000 0.270 107 A C 1.222 178.822 177.584 0.028 0.000 1.318 107 A CA 0.227 52.281 52.037 0.028 0.000 0.924 107 A CB -0.209 18.806 19.000 0.025 0.000 1.061 107 A HN 0.495 nan 8.150 nan 0.000 0.516 108 L N -2.105 119.138 121.223 0.034 0.000 2.653 108 L HA 0.570 4.910 4.340 -0.000 0.000 0.230 108 L C 0.844 177.736 176.870 0.037 0.000 1.055 108 L CA 1.515 56.376 54.840 0.034 0.000 0.880 108 L CB 0.314 42.395 42.059 0.036 0.000 1.195 108 L HN 0.731 nan 8.230 nan 0.000 0.492 109 G N 0.187 109.012 108.800 0.041 0.000 2.525 109 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 109 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 109 G C -0.241 174.690 174.900 0.053 0.000 1.290 109 G CA -0.093 45.032 45.100 0.041 0.000 0.915 109 G HN 0.144 nan 8.290 nan 0.000 0.548 110 E N 0.232 120.461 120.200 0.049 0.000 2.379 110 E HA 0.093 4.443 4.350 -0.000 0.000 0.209 110 E C 0.675 177.315 176.600 0.066 0.000 1.284 110 E CA 0.071 56.505 56.400 0.058 0.000 1.333 110 E CB -0.723 29.003 29.700 0.043 0.000 1.307 110 E HN 0.416 nan 8.360 nan 0.000 0.441 111 N N -0.776 117.966 118.700 0.070 0.000 2.482 111 N HA 0.269 5.009 4.740 -0.000 0.000 0.279 111 N C -1.004 174.560 175.510 0.090 0.000 1.182 111 N CA -0.288 52.804 53.050 0.070 0.000 0.969 111 N CB 1.726 40.248 38.487 0.058 0.000 1.201 111 N HN -0.130 nan 8.380 nan 0.000 0.523 112 T N 0.924 115.527 114.554 0.081 0.000 2.841 112 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 112 T C -0.528 174.196 174.700 0.040 0.000 0.991 112 T CA -0.426 61.730 62.100 0.093 0.000 0.966 112 T CB 0.470 69.415 68.868 0.128 0.000 0.962 112 T HN 0.253 nan 8.240 nan 0.000 0.438 113 I N 2.857 123.428 120.570 0.001 0.000 2.330 113 I HA 0.533 4.702 4.170 -0.000 0.000 0.289 113 I C 0.343 176.432 176.117 -0.045 0.000 1.001 113 I CA -0.962 60.320 61.300 -0.030 0.000 1.193 113 I CB 1.281 39.252 38.000 -0.049 0.000 1.345 113 I HN 0.638 nan 8.210 nan 0.000 0.461 114 A N 8.276 131.081 122.820 -0.025 0.000 2.252 114 A HA 0.593 4.913 4.320 -0.000 0.000 0.309 114 A C -0.273 177.292 177.584 -0.030 0.000 1.285 114 A CA -0.450 51.575 52.037 -0.019 0.000 0.900 114 A CB 0.171 19.173 19.000 0.003 0.000 1.157 114 A HN 0.536 nan 8.150 nan 0.000 0.536 115 I N 2.941 123.489 120.570 -0.036 0.000 2.342 115 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 115 I C -0.489 175.619 176.117 -0.015 0.000 1.010 115 I CA -0.220 61.061 61.300 -0.031 0.000 1.308 115 I CB 1.066 39.045 38.000 -0.035 0.000 1.400 115 I HN 0.523 nan 8.210 nan 0.000 0.488 116 D N 6.017 126.406 120.400 -0.018 0.000 2.391 116 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 116 D C -1.040 175.242 176.300 -0.031 0.000 1.069 116 D CA -0.041 53.947 54.000 -0.020 0.000 0.831 116 D CB 2.279 43.063 40.800 -0.026 0.000 1.204 116 D HN 0.398 nan 8.370 nan 0.000 0.503 117 C N 2.504 121.784 119.300 -0.035 0.000 2.321 117 C HA 0.351 4.810 4.460 -0.000 0.000 0.323 117 C C -0.321 174.558 174.990 -0.186 0.000 1.191 117 C CA -0.931 58.049 59.018 -0.064 0.000 1.455 117 C CB 0.421 28.180 27.740 0.032 0.000 2.083 117 C HN 0.405 nan 8.230 nan 0.000 0.442 118 D N 2.535 122.825 120.400 -0.183 0.000 2.425 118 D HA 0.245 4.885 4.640 -0.000 0.000 0.240 118 D C -0.514 175.648 176.300 -0.229 0.000 1.080 118 D CA -0.085 53.775 54.000 -0.233 0.000 0.836 118 D CB 2.402 43.113 40.800 -0.148 0.000 1.125 118 D HN 0.245 nan 8.370 nan 0.000 0.525 119 V N 4.246 123.980 119.914 -0.301 0.000 2.439 119 V HA 0.040 4.160 4.120 -0.000 0.000 0.271 119 V C 1.703 177.703 176.094 -0.156 0.000 1.040 119 V CA 0.016 62.186 62.300 -0.216 0.000 1.002 119 V CB 0.922 32.614 31.823 -0.218 0.000 1.000 119 V HN 0.490 nan 8.190 nan 0.000 0.477 120 L N 3.057 124.204 121.223 -0.126 0.000 2.202 120 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 120 L C 1.028 177.850 176.870 -0.079 0.000 1.083 120 L CA 0.859 55.642 54.840 -0.095 0.000 0.790 120 L CB 0.027 42.031 42.059 -0.092 0.000 0.942 120 L HN 0.671 nan 8.230 nan 0.000 0.452 121 Q N 0.113 119.867 119.800 -0.077 0.000 2.271 121 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 121 Q C -1.626 174.333 176.000 -0.068 0.000 1.021 121 Q CA -0.443 55.320 55.803 -0.067 0.000 0.802 121 Q CB 2.554 31.273 28.738 -0.031 0.000 1.282 121 Q HN 0.143 nan 8.270 nan 0.000 0.431 122 A N 3.081 125.839 122.820 -0.104 0.000 2.249 122 A HA 0.444 4.764 4.320 -0.000 0.000 0.314 122 A C -0.689 176.820 177.584 -0.126 0.000 1.290 122 A CA -0.317 51.662 52.037 -0.096 0.000 0.893 122 A CB 0.700 19.637 19.000 -0.104 0.000 1.165 122 A HN 0.721 nan 8.150 nan 0.000 0.530 123 D N 2.098 122.491 120.400 -0.010 0.000 2.952 123 D HA 0.428 5.068 4.640 -0.000 0.000 0.373 123 D C 0.379 176.761 176.300 0.137 0.000 1.360 123 D CA 0.940 54.980 54.000 0.067 0.000 0.788 123 D CB -0.017 40.863 40.800 0.133 0.000 1.192 123 D HN 1.358 nan 8.370 nan 0.000 0.462 124 G N -0.494 108.380 108.800 0.122 0.000 2.764 124 G HA2 0.344 4.303 3.960 -0.000 0.000 0.686 124 G HA3 0.344 4.303 3.960 -0.000 0.000 0.686 124 G C 0.825 175.777 174.900 0.088 0.000 1.258 124 G CA -0.046 45.124 45.100 0.117 0.000 0.846 124 G HN 1.193 nan 8.290 nan 0.000 0.596 125 G N 0.296 109.133 108.800 0.061 0.000 2.176 125 G HA2 0.010 3.970 3.960 -0.000 0.000 0.252 125 G HA3 0.010 3.970 3.960 -0.000 0.000 0.252 125 G C 1.665 176.549 174.900 -0.027 0.000 1.024 125 G CA 1.688 46.817 45.100 0.047 0.000 0.755 125 G HN 2.637 nan 8.290 nan 0.000 0.507 126 T N -1.199 113.351 114.554 -0.007 0.000 2.821 126 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 126 T C 2.321 177.019 174.700 -0.002 0.000 1.046 126 T CA 1.688 63.786 62.100 -0.003 0.000 1.139 126 T CB -0.249 68.683 68.868 0.107 0.000 0.871 126 T HN 0.869 nan 8.240 nan 0.000 0.454 127 R N 1.674 122.148 120.500 -0.044 0.000 2.115 127 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 127 R C 2.436 178.670 176.300 -0.109 0.000 1.100 127 R CA 1.793 57.821 56.100 -0.120 0.000 0.980 127 R CB -1.282 28.874 30.300 -0.240 0.000 0.875 127 R HN 0.583 nan 8.270 nan 0.000 0.445 128 T N -1.367 113.121 114.554 -0.110 0.000 2.896 128 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 128 T C 2.272 176.821 174.700 -0.252 0.000 1.050 128 T CA 0.651 62.692 62.100 -0.099 0.000 1.140 128 T CB -0.190 68.679 68.868 0.002 0.000 0.877 128 T HN 0.328 nan 8.240 nan 0.000 0.457 129 A N 2.144 124.629 122.820 -0.560 0.000 1.902 129 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 129 A C 2.825 180.129 177.584 -0.466 0.000 1.181 129 A CA 1.987 53.370 52.037 -1.089 0.000 0.623 129 A CB -1.459 16.817 19.000 -1.206 0.000 0.818 129 A HN 0.720 nan 8.150 nan 0.000 0.443 130 A N -0.016 122.659 122.820 -0.240 0.000 1.883 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 130 A C 2.143 179.691 177.584 -0.060 0.000 1.186 130 A CA 1.682 53.665 52.037 -0.089 0.000 0.624 130 A CB -0.641 18.397 19.000 0.063 0.000 0.822 130 A HN 0.519 nan 8.150 nan 0.000 0.444 131 I N -0.609 119.925 120.570 -0.061 0.000 2.202 131 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 131 I C 2.598 178.725 176.117 0.016 0.000 1.091 131 I CA 1.745 63.036 61.300 -0.015 0.000 1.368 131 I CB -0.701 37.287 38.000 -0.021 0.000 1.058 131 I HN 0.266 nan 8.210 nan 0.000 0.410 132 T N 0.429 114.971 114.554 -0.019 0.000 2.746 132 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 132 T C 1.898 176.646 174.700 0.080 0.000 1.039 132 T CA 1.563 63.688 62.100 0.042 0.000 1.142 132 T CB -0.733 68.189 68.868 0.091 0.000 0.866 132 T HN 0.581 nan 8.240 nan 0.000 0.444 133 G N 0.882 109.681 108.800 -0.001 0.000 2.403 133 G HA2 0.053 4.013 3.960 -0.000 0.000 0.216 133 G HA3 0.053 4.013 3.960 -0.000 0.000 0.216 133 G C 1.819 176.733 174.900 0.022 0.000 1.154 133 G CA 0.738 45.840 45.100 0.003 0.000 0.784 133 G HN 0.573 nan 8.290 nan 0.000 0.538 134 A N -0.007 122.827 122.820 0.024 0.000 1.972 134 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 134 A C 2.141 179.758 177.584 0.054 0.000 1.169 134 A CA 1.621 53.672 52.037 0.025 0.000 0.635 134 A CB -0.589 18.424 19.000 0.023 0.000 0.810 134 A HN 0.494 nan 8.150 nan 0.000 0.446 135 Y N 0.616 120.919 120.300 0.006 0.000 2.200 135 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 135 Y C 2.241 178.162 175.900 0.035 0.000 1.137 135 Y CA 1.897 60.014 58.100 0.027 0.000 1.163 135 Y CB -0.290 38.205 38.460 0.057 0.000 0.988 135 Y HN 0.064 nan 8.280 nan 0.000 0.518 136 V N 0.597 120.511 119.914 0.001 0.000 2.407 136 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 136 V C 2.684 178.710 176.094 -0.112 0.000 1.055 136 V CA 1.716 63.974 62.300 -0.070 0.000 1.049 136 V CB -1.634 30.215 31.823 0.044 0.000 0.662 136 V HN 0.569 nan 8.190 nan 0.000 0.455 137 A N 0.044 122.820 122.820 -0.074 0.000 1.877 137 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 137 A C 2.174 179.706 177.584 -0.086 0.000 1.186 137 A CA 2.063 54.063 52.037 -0.063 0.000 0.620 137 A CB -0.613 18.361 19.000 -0.043 0.000 0.822 137 A HN 0.448 nan 8.150 nan 0.000 0.443 138 L N -0.051 121.093 121.223 -0.132 0.000 2.042 138 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 138 L C 2.657 179.420 176.870 -0.179 0.000 1.076 138 L CA 2.333 57.084 54.840 -0.147 0.000 0.749 138 L CB -0.858 41.105 42.059 -0.160 0.000 0.893 138 L HN 0.356 nan 8.230 nan 0.000 0.432 139 A N -0.992 121.637 122.820 -0.318 0.000 1.940 139 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 139 A C 2.021 179.572 177.584 -0.054 0.000 1.176 139 A CA 1.970 53.858 52.037 -0.248 0.000 0.631 139 A CB -0.810 17.985 19.000 -0.341 0.000 0.814 139 A HN 0.547 nan 8.150 nan 0.000 0.446 140 D N -0.263 120.134 120.400 -0.005 0.000 2.183 140 D HA 0.043 4.683 4.640 -0.000 0.000 0.203 140 D C 2.211 178.637 176.300 0.210 0.000 0.969 140 D CA 1.284 55.377 54.000 0.156 0.000 0.842 140 D CB -0.327 40.534 40.800 0.102 0.000 0.957 140 D HN 0.411 nan 8.370 nan 0.000 0.484 141 A N 0.442 123.312 122.820 0.084 0.000 1.930 141 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 141 A C 2.447 180.088 177.584 0.094 0.000 1.175 141 A CA 0.973 53.052 52.037 0.070 0.000 0.627 141 A CB -0.568 18.428 19.000 -0.006 0.000 0.815 141 A HN 0.143 nan 8.150 nan 0.000 0.443 142 V N -0.484 119.458 119.914 0.046 0.000 2.427 142 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 142 V C 2.704 178.825 176.094 0.046 0.000 1.051 142 V CA 2.353 64.675 62.300 0.035 0.000 1.048 142 V CB -1.061 30.762 31.823 -0.001 0.000 0.666 142 V HN 0.589 nan 8.190 nan 0.000 0.456 143 T N -0.971 113.620 114.554 0.062 0.000 2.746 143 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 143 T C 1.716 176.388 174.700 -0.047 0.000 1.039 143 T CA 2.030 64.143 62.100 0.023 0.000 1.142 143 T CB -0.345 68.572 68.868 0.081 0.000 0.866 143 T HN 0.593 nan 8.240 nan 0.000 0.444 144 Y N 1.551 121.773 120.300 -0.130 0.000 2.114 144 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 144 Y C 2.091 177.927 175.900 -0.108 0.000 1.143 144 Y CA 1.250 59.238 58.100 -0.187 0.000 1.135 144 Y CB -0.413 38.006 38.460 -0.067 0.000 0.980 144 Y HN 0.088 nan 8.280 nan 0.000 0.499 145 L N -0.777 120.560 121.223 0.190 0.000 2.079 145 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 145 L C 2.829 179.686 176.870 -0.022 0.000 1.081 145 L CA 1.628 56.528 54.840 0.100 0.000 0.752 145 L CB -0.733 41.387 42.059 0.102 0.000 0.896 145 L HN 0.277 nan 8.230 nan 0.000 0.433 146 S N -0.419 115.257 115.700 -0.039 0.000 2.356 146 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 146 S C 2.124 176.661 174.600 -0.105 0.000 1.032 146 S CA 1.237 59.403 58.200 -0.057 0.000 1.005 146 S CB -0.083 63.090 63.200 -0.045 0.000 0.867 146 S HN 0.453 nan 8.310 nan 0.000 0.449 147 A N 0.910 123.625 122.820 -0.176 0.000 1.972 147 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 147 A C 2.186 179.642 177.584 -0.214 0.000 1.169 147 A CA 1.623 53.530 52.037 -0.216 0.000 0.635 147 A CB -0.980 17.829 19.000 -0.319 0.000 0.810 147 A HN 0.762 nan 8.150 nan 0.000 0.446 148 A N -1.127 121.547 122.820 -0.244 0.000 2.259 148 A HA 0.426 4.745 4.320 -0.000 0.000 0.208 148 A C 1.543 179.070 177.584 -0.094 0.000 1.201 148 A CA 0.908 52.834 52.037 -0.186 0.000 0.824 148 A CB -1.219 17.661 19.000 -0.200 0.000 0.838 148 A HN 1.865 nan 8.150 nan 0.000 0.485 149 G N 0.070 108.822 108.800 -0.080 0.000 2.372 149 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.297 149 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.297 149 G C 0.529 175.415 174.900 -0.025 0.000 1.005 149 G CA 0.586 45.658 45.100 -0.046 0.000 1.173 149 G HN 0.324 nan 8.290 nan 0.000 0.511 150 K N -0.856 119.535 120.400 -0.015 0.000 2.374 150 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 150 K C 1.273 177.881 176.600 0.014 0.000 1.040 150 K CA 0.060 56.351 56.287 0.007 0.000 1.085 150 K CB 0.524 33.040 32.500 0.027 0.000 0.873 150 K HN 0.542 nan 8.250 nan 0.000 0.539 151 L N 1.104 122.331 121.223 0.007 0.000 2.326 151 L HA 0.185 4.525 4.340 -0.000 0.000 0.278 151 L C 1.292 178.168 176.870 0.010 0.000 1.092 151 L CA -0.234 54.613 54.840 0.011 0.000 0.810 151 L CB 1.474 43.538 42.059 0.007 0.000 1.153 151 L HN -0.063 nan 8.230 nan 0.000 0.439 152 S N 0.528 116.237 115.700 0.016 0.000 2.406 152 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 152 S C 0.200 174.807 174.600 0.012 0.000 1.020 152 S CA 0.765 58.974 58.200 0.014 0.000 0.965 152 S CB -0.101 63.111 63.200 0.019 0.000 0.798 152 S HN 0.741 nan 8.310 nan 0.000 0.488 153 D N -0.420 119.988 120.400 0.013 0.000 2.619 153 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 153 D C -1.935 174.371 176.300 0.009 0.000 1.087 153 D CA -2.173 51.834 54.000 0.011 0.000 0.851 153 D CB 1.803 42.611 40.800 0.014 0.000 1.474 153 D HN -0.203 nan 8.370 nan 0.000 0.478 154 P HA -0.111 nan 4.420 nan 0.000 0.218 154 P C -0.171 177.134 177.300 0.008 0.000 1.148 154 P CA 0.821 63.923 63.100 0.004 0.000 0.822 154 P CB 0.292 31.994 31.700 0.002 0.000 0.784 155 R N -0.456 120.051 120.500 0.012 0.000 2.477 155 R HA 0.291 4.631 4.340 -0.000 0.000 0.285 155 R C -2.068 174.245 176.300 0.021 0.000 1.415 155 R CA -1.872 54.238 56.100 0.017 0.000 1.446 155 R CB 0.405 30.715 30.300 0.018 0.000 1.110 155 R HN 0.126 nan 8.270 nan 0.000 0.590 156 P HA -0.067 nan 4.420 nan 0.000 0.216 156 P C 0.383 177.703 177.300 0.034 0.000 1.153 156 P CA 0.790 63.905 63.100 0.025 0.000 0.848 156 P CB 0.339 32.052 31.700 0.021 0.000 0.787 157 L N 0.375 121.624 121.223 0.043 0.000 2.410 157 L HA 0.072 4.412 4.340 -0.000 0.000 0.273 157 L C 1.363 178.272 176.870 0.066 0.000 1.144 157 L CA 0.177 55.061 54.840 0.074 0.000 0.863 157 L CB 0.560 42.684 42.059 0.109 0.000 1.140 157 L HN 0.062 nan 8.230 nan 0.000 0.463 158 S N 0.657 116.392 115.700 0.059 0.000 2.511 158 S HA 0.173 4.643 4.470 -0.000 0.000 0.214 158 S C 0.359 174.969 174.600 0.016 0.000 0.997 158 S CA -0.226 57.993 58.200 0.032 0.000 0.908 158 S CB -0.057 63.156 63.200 0.022 0.000 0.803 158 S HN 0.792 nan 8.310 nan 0.000 0.504 159 c N -0.702 117.917 118.600 0.032 0.000 3.275 159 c HA 0.894 5.463 4.570 -0.000 0.000 0.340 159 c C -0.612 173.445 174.090 -0.054 0.000 1.366 159 c CA -0.984 55.323 56.329 -0.036 0.000 1.227 159 c CB 0.936 43.399 42.510 -0.079 0.000 1.512 159 c HN 0.510 nan 8.230 nan 0.000 0.461 160 A N 1.046 123.710 122.820 -0.260 0.000 2.312 160 A HA 0.813 5.133 4.320 -0.000 0.000 0.326 160 A C -0.604 176.695 177.584 -0.475 0.000 1.172 160 A CA -0.453 51.191 52.037 -0.655 0.000 0.821 160 A CB 0.351 19.080 19.000 -0.452 0.000 1.166 160 A HN 0.828 nan 8.150 nan 0.000 0.493 161 I N 1.278 121.410 120.570 -0.731 0.000 2.441 161 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 161 I C 0.439 176.527 176.117 -0.049 0.000 0.994 161 I CA 0.018 61.228 61.300 -0.150 0.000 1.144 161 I CB 1.230 39.194 38.000 -0.059 0.000 1.314 161 I HN 0.821 nan 8.210 nan 0.000 0.445 162 A N 4.735 127.554 122.820 -0.001 0.000 2.593 162 A HA 1.000 5.320 4.320 -0.000 0.000 0.290 162 A C -1.410 176.098 177.584 -0.126 0.000 1.126 162 A CA -0.479 51.438 52.037 -0.201 0.000 0.695 162 A CB 2.130 20.692 19.000 -0.729 0.000 1.290 162 A HN 0.877 nan 8.150 nan 0.000 0.414 163 A N -0.602 122.167 122.820 -0.085 0.000 2.594 163 A HA 0.825 5.144 4.320 -0.000 0.000 0.295 163 A C -1.508 176.091 177.584 0.026 0.000 1.071 163 A CA -0.212 51.805 52.037 -0.034 0.000 0.685 163 A CB 1.339 20.326 19.000 -0.022 0.000 1.285 163 A HN 2.251 nan 8.150 nan 0.000 0.405 164 V N 0.958 120.882 119.914 0.017 0.000 3.120 164 V HA 0.758 4.878 4.120 -0.000 0.000 0.303 164 V C -0.213 175.893 176.094 0.019 0.000 1.238 164 V CA 0.146 62.479 62.300 0.054 0.000 1.008 164 V CB 2.609 34.433 31.823 0.002 0.000 1.064 164 V HN 1.798 nan 8.190 nan 0.000 0.434 165 S N 4.351 120.070 115.700 0.033 0.000 2.554 165 S HA 0.876 5.345 4.470 -0.000 0.000 0.278 165 S C -0.531 174.057 174.600 -0.020 0.000 1.242 165 S CA -0.112 58.087 58.200 -0.001 0.000 1.051 165 S CB 1.426 64.633 63.200 0.011 0.000 0.986 165 S HN 1.815 nan 8.310 nan 0.000 0.502 166 V N -1.119 118.767 119.914 -0.046 0.000 3.049 166 V HA 1.053 5.173 4.120 -0.000 0.000 0.309 166 V C 0.125 176.172 176.094 -0.078 0.000 1.148 166 V CA -0.145 62.122 62.300 -0.056 0.000 0.990 166 V CB 1.258 33.044 31.823 -0.061 0.000 1.039 166 V HN 1.430 nan 8.190 nan 0.000 0.430 167 G N 0.270 109.028 108.800 -0.069 0.000 2.495 167 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 167 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 167 G C -1.882 172.985 174.900 -0.055 0.000 1.397 167 G CA -0.326 44.728 45.100 -0.078 0.000 0.790 167 G HN 1.222 nan 8.290 nan 0.000 0.486 168 V N 0.941 120.827 119.914 -0.047 0.000 2.294 168 V HA 0.512 4.632 4.120 -0.000 0.000 0.272 168 V C -0.204 175.876 176.094 -0.022 0.000 1.027 168 V CA -0.502 61.782 62.300 -0.027 0.000 0.823 168 V CB 0.786 32.600 31.823 -0.014 0.000 1.030 168 V HN 0.587 nan 8.190 nan 0.000 0.457 169 V N 3.669 123.570 119.914 -0.021 0.000 2.495 169 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 169 V C 0.235 176.320 176.094 -0.014 0.000 1.031 169 V CA -0.720 61.568 62.300 -0.020 0.000 0.871 169 V CB 1.528 33.337 31.823 -0.025 0.000 0.988 169 V HN 0.895 nan 8.190 nan 0.000 0.432 170 D N 3.646 124.039 120.400 -0.012 0.000 2.772 170 D HA -0.193 4.446 4.640 -0.000 0.000 0.233 170 D C 1.348 177.646 176.300 -0.004 0.000 1.143 170 D CA 1.529 55.524 54.000 -0.008 0.000 0.700 170 D CB -1.099 39.696 40.800 -0.008 0.000 1.076 170 D HN 1.519 nan 8.370 nan 0.000 0.430 171 G N -0.547 108.251 108.800 -0.003 0.000 2.175 171 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.265 171 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.265 171 G C 0.305 175.206 174.900 0.000 0.000 0.979 171 G CA 0.741 45.842 45.100 0.000 0.000 0.663 171 G HN 0.422 nan 8.290 nan 0.000 0.533 172 R N -0.380 120.119 120.500 -0.003 0.000 2.711 172 R HA 0.568 4.908 4.340 -0.000 0.000 0.284 172 R C 0.245 176.542 176.300 -0.005 0.000 0.968 172 R CA -1.046 55.053 56.100 -0.001 0.000 0.924 172 R CB 1.299 31.599 30.300 0.000 0.000 1.162 172 R HN 0.224 nan 8.270 nan 0.000 0.465 173 I N 4.131 124.699 120.570 -0.003 0.000 2.322 173 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 173 I C 0.408 176.522 176.117 -0.005 0.000 1.060 173 I CA 0.042 61.336 61.300 -0.009 0.000 1.309 173 I CB 0.437 38.432 38.000 -0.008 0.000 1.415 173 I HN 0.258 nan 8.210 nan 0.000 0.492 174 R N 4.506 124.997 120.500 -0.015 0.000 2.854 174 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 174 R C -1.193 175.093 176.300 -0.024 0.000 0.994 174 R CA -0.840 55.251 56.100 -0.015 0.000 0.945 174 R CB 3.030 33.319 30.300 -0.019 0.000 1.194 174 R HN 0.337 nan 8.270 nan 0.000 0.476 175 V N 1.425 121.322 119.914 -0.028 0.000 2.667 175 V HA 0.279 4.399 4.120 -0.000 0.000 0.308 175 V C -0.965 175.104 176.094 -0.041 0.000 1.048 175 V CA -0.097 62.182 62.300 -0.035 0.000 0.928 175 V CB 1.651 33.453 31.823 -0.036 0.000 1.004 175 V HN 0.903 nan 8.190 nan 0.000 0.444 176 D N 3.544 123.929 120.400 -0.024 0.000 3.437 176 D HA -0.169 4.471 4.640 -0.000 0.000 0.243 176 D C -0.749 175.558 176.300 0.011 0.000 1.104 176 D CA 0.764 54.764 54.000 -0.000 0.000 1.009 176 D CB -0.700 40.064 40.800 -0.060 0.000 0.937 176 D HN 0.505 nan 8.370 nan 0.000 0.417 177 L N 2.158 123.394 121.223 0.022 0.000 2.290 177 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 177 L C -1.537 175.365 176.870 0.054 0.000 1.078 177 L CA -1.815 53.037 54.840 0.020 0.000 0.815 177 L CB 0.626 42.685 42.059 -0.001 0.000 1.162 177 L HN 0.131 nan 8.230 nan 0.000 0.435 178 P HA 0.010 nan 4.420 nan 0.000 0.286 178 P C 0.321 177.703 177.300 0.138 0.000 1.293 178 P CA -0.357 62.816 63.100 0.122 0.000 0.770 178 P CB 0.499 32.277 31.700 0.130 0.000 1.206 179 Y N 0.016 120.368 120.300 0.086 0.000 2.224 179 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 179 Y C 2.342 178.293 175.900 0.085 0.000 1.146 179 Y CA 1.840 60.002 58.100 0.104 0.000 1.182 179 Y CB -0.321 38.264 38.460 0.208 0.000 0.983 179 Y HN 0.359 nan 8.280 nan 0.000 0.524 180 E N 0.468 120.736 120.200 0.114 0.000 2.049 180 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 180 E C 1.902 178.448 176.600 -0.091 0.000 1.007 180 E CA 2.116 58.517 56.400 0.001 0.000 0.809 180 E CB -0.151 29.589 29.700 0.067 0.000 0.749 180 E HN 0.719 nan 8.360 nan 0.000 0.450 181 E N 0.119 120.293 120.200 -0.045 0.000 2.072 181 E HA -0.170 4.179 4.350 -0.000 0.000 0.190 181 E C 1.908 178.457 176.600 -0.085 0.000 0.982 181 E CA 1.037 57.406 56.400 -0.052 0.000 0.803 181 E CB -0.138 29.549 29.700 -0.022 0.000 0.755 181 E HN 0.226 nan 8.360 nan 0.000 0.453 182 D N 0.525 120.868 120.400 -0.095 0.000 2.263 182 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 182 D C 1.826 178.030 176.300 -0.160 0.000 0.971 182 D CA 1.318 55.258 54.000 -0.100 0.000 0.867 182 D CB 0.018 40.782 40.800 -0.060 0.000 0.929 182 D HN 0.110 nan 8.370 nan 0.000 0.492 183 S N -1.258 114.279 115.700 -0.272 0.000 2.528 183 S HA 0.087 4.557 4.470 -0.000 0.000 0.219 183 S C 1.600 176.108 174.600 -0.153 0.000 0.985 183 S CA -0.153 57.876 58.200 -0.285 0.000 0.914 183 S CB 0.053 62.946 63.200 -0.512 0.000 0.776 183 S HN 0.247 nan 8.310 nan 0.000 0.526 184 R N 0.826 121.256 120.500 -0.116 0.000 2.476 184 R HA 0.464 4.804 4.340 -0.000 0.000 0.276 184 R C 0.394 176.664 176.300 -0.050 0.000 0.941 184 R CA 0.290 56.349 56.100 -0.070 0.000 1.088 184 R CB 0.309 30.574 30.300 -0.058 0.000 1.216 184 R HN 0.351 nan 8.270 nan 0.000 0.533 185 A N 2.044 124.831 122.820 -0.055 0.000 2.548 185 A HA -0.086 4.234 4.320 -0.000 0.000 0.247 185 A C 1.135 178.704 177.584 -0.026 0.000 1.067 185 A CA 0.072 52.085 52.037 -0.040 0.000 0.757 185 A CB 0.236 19.209 19.000 -0.046 0.000 0.996 185 A HN 0.415 nan 8.150 nan 0.000 0.504 186 E N 1.678 121.868 120.200 -0.016 0.000 2.110 186 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 186 E C 0.207 176.813 176.600 0.009 0.000 0.988 186 E CA 1.537 57.937 56.400 -0.000 0.000 0.804 186 E CB 0.130 29.834 29.700 0.006 0.000 0.745 186 E HN 0.611 nan 8.360 nan 0.000 0.458 187 V N 0.776 120.685 119.914 -0.009 0.000 2.891 187 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 187 V C -1.972 174.078 176.094 -0.073 0.000 1.171 187 V CA -0.882 61.407 62.300 -0.019 0.000 0.943 187 V CB 2.106 33.925 31.823 -0.005 0.000 1.037 187 V HN 0.054 nan 8.190 nan 0.000 0.427 188 D N 6.341 126.693 120.400 -0.079 0.000 2.419 188 D HA 0.833 5.472 4.640 -0.000 0.000 0.234 188 D C -0.434 175.789 176.300 -0.129 0.000 1.014 188 D CA -0.129 53.817 54.000 -0.090 0.000 0.919 188 D CB 2.121 42.890 40.800 -0.052 0.000 1.366 188 D HN 0.911 nan 8.370 nan 0.000 0.490 189 M N -0.836 118.692 119.600 -0.119 0.000 3.015 189 M HA 0.378 4.857 4.480 -0.000 0.000 0.272 189 M C -2.274 173.977 176.300 -0.083 0.000 1.085 189 M CA -0.957 54.274 55.300 -0.114 0.000 0.795 189 M CB 1.944 34.431 32.600 -0.189 0.000 1.632 189 M HN -0.036 nan 8.290 nan 0.000 0.535 190 N N 0.966 119.626 118.700 -0.066 0.000 2.314 190 N HA 0.683 5.423 4.740 -0.000 0.000 0.294 190 N C -1.656 173.829 175.510 -0.041 0.000 1.029 190 N CA -0.420 52.601 53.050 -0.048 0.000 0.845 190 N CB 3.043 41.502 38.487 -0.046 0.000 1.321 190 N HN 0.503 nan 8.380 nan 0.000 0.481 191 V N 1.974 121.868 119.914 -0.033 0.000 2.459 191 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 191 V C -0.028 176.058 176.094 -0.014 0.000 1.029 191 V CA -0.743 61.543 62.300 -0.023 0.000 0.874 191 V CB 1.938 33.746 31.823 -0.023 0.000 0.985 191 V HN 0.325 nan 8.190 nan 0.000 0.438 192 V N 3.796 123.708 119.914 -0.004 0.000 2.495 192 V HA 0.946 5.066 4.120 -0.000 0.000 0.298 192 V C 0.225 176.338 176.094 0.031 0.000 1.031 192 V CA -0.281 62.022 62.300 0.006 0.000 0.871 192 V CB 1.404 33.228 31.823 0.003 0.000 0.988 192 V HN 1.060 nan 8.190 nan 0.000 0.432 193 A N 3.013 125.873 122.820 0.066 0.000 2.569 193 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 193 A C -0.158 177.558 177.584 0.221 0.000 1.136 193 A CA -0.199 51.911 52.037 0.122 0.000 0.710 193 A CB 2.094 21.179 19.000 0.142 0.000 1.303 193 A HN 0.924 nan 8.150 nan 0.000 0.413 194 T N -1.945 112.689 114.554 0.133 0.000 2.948 194 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 194 T C 0.149 174.650 174.700 -0.332 0.000 1.019 194 T CA 0.249 62.337 62.100 -0.020 0.000 1.013 194 T CB 1.307 70.121 68.868 -0.089 0.000 1.117 194 T HN 0.653 nan 8.240 nan 0.000 0.533 195 D N -0.525 119.344 120.400 -0.885 0.000 2.340 195 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 195 D C 1.308 177.324 176.300 -0.473 0.000 1.039 195 D CA 0.264 53.558 54.000 -1.178 0.000 0.866 195 D CB -0.598 39.390 40.800 -1.353 0.000 0.913 195 D HN 0.689 nan 8.370 nan 0.000 0.523 196 T N -3.970 110.409 114.554 -0.292 0.000 3.243 196 T HA 0.488 4.838 4.350 -0.000 0.000 0.264 196 T C 1.511 176.151 174.700 -0.099 0.000 1.000 196 T CA -0.090 61.914 62.100 -0.159 0.000 0.901 196 T CB -0.025 68.775 68.868 -0.115 0.000 1.083 196 T HN 0.247 nan 8.240 nan 0.000 0.559 197 G N 1.604 110.347 108.800 -0.094 0.000 2.184 197 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 197 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 197 G C 0.312 175.203 174.900 -0.015 0.000 0.975 197 G CA 0.448 45.526 45.100 -0.038 0.000 0.642 197 G HN 1.192 nan 8.290 nan 0.000 0.536 198 T N -1.181 113.361 114.554 -0.020 0.000 2.944 198 T HA 0.774 5.124 4.350 -0.000 0.000 0.284 198 T C 0.414 175.123 174.700 0.015 0.000 1.010 198 T CA -0.894 61.204 62.100 -0.003 0.000 1.025 198 T CB 2.279 71.141 68.868 -0.010 0.000 1.079 198 T HN 0.446 nan 8.240 nan 0.000 0.516 199 L N 1.409 122.643 121.223 0.018 0.000 2.375 199 L HA 0.527 4.866 4.340 -0.000 0.000 0.268 199 L C 0.752 177.635 176.870 0.022 0.000 1.058 199 L CA -0.879 53.976 54.840 0.026 0.000 0.803 199 L CB 1.716 43.789 42.059 0.023 0.000 1.212 199 L HN 0.607 nan 8.230 nan 0.000 0.451 200 V N -0.549 119.379 119.914 0.024 0.000 3.058 200 V HA 0.243 4.363 4.120 -0.000 0.000 0.233 200 V C -0.066 176.038 176.094 0.016 0.000 1.255 200 V CA 0.163 62.474 62.300 0.019 0.000 1.267 200 V CB 0.938 32.773 31.823 0.020 0.000 1.049 200 V HN 0.840 nan 8.190 nan 0.000 0.486 201 E N -0.668 119.540 120.200 0.014 0.000 2.388 201 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 201 E C -2.111 174.493 176.600 0.007 0.000 1.026 201 E CA -0.547 55.859 56.400 0.011 0.000 0.820 201 E CB 2.106 31.809 29.700 0.006 0.000 1.226 201 E HN 0.263 nan 8.360 nan 0.000 0.432 202 I N 2.910 123.487 120.570 0.012 0.000 2.406 202 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 202 I C -0.498 175.625 176.117 0.009 0.000 0.999 202 I CA -0.681 60.622 61.300 0.006 0.000 1.124 202 I CB 1.806 39.819 38.000 0.021 0.000 1.289 202 I HN 0.374 nan 8.210 nan 0.000 0.441 203 Q N 3.913 123.708 119.800 -0.009 0.000 2.418 203 Q HA 0.416 4.756 4.340 -0.000 0.000 0.282 203 Q C -0.338 175.651 176.000 -0.018 0.000 1.044 203 Q CA -0.354 55.444 55.803 -0.008 0.000 0.813 203 Q CB 2.563 31.289 28.738 -0.020 0.000 1.428 203 Q HN 0.893 nan 8.270 nan 0.000 0.402 204 G N 2.372 111.168 108.800 -0.005 0.000 2.392 204 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.290 204 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.290 204 G C -0.219 174.676 174.900 -0.009 0.000 1.032 204 G CA 0.623 45.717 45.100 -0.011 0.000 1.269 204 G HN 0.518 nan 8.290 nan 0.000 0.511 205 T N 0.823 115.392 114.554 0.026 0.000 2.919 205 T HA 0.518 4.868 4.350 -0.000 0.000 0.302 205 T C 1.469 176.186 174.700 0.027 0.000 1.031 205 T CA 0.447 62.569 62.100 0.036 0.000 1.127 205 T CB 1.433 70.399 68.868 0.164 0.000 0.952 205 T HN 1.316 nan 8.240 nan 0.000 0.540 206 G N 1.521 110.326 108.800 0.009 0.000 2.484 206 G HA2 0.199 4.159 3.960 -0.000 0.000 0.235 206 G HA3 0.199 4.159 3.960 -0.000 0.000 0.235 206 G C 0.048 174.962 174.900 0.023 0.000 1.282 206 G CA -0.460 44.644 45.100 0.006 0.000 0.857 206 G HN 0.742 nan 8.290 nan 0.000 0.571 207 E N 0.391 120.600 120.200 0.015 0.000 2.606 207 E HA 0.308 4.658 4.350 -0.000 0.000 0.248 207 E C 1.435 178.047 176.600 0.021 0.000 1.005 207 E CA 1.387 57.798 56.400 0.018 0.000 0.946 207 E CB -0.290 29.418 29.700 0.014 0.000 0.928 207 E HN 1.371 nan 8.360 nan 0.000 0.494 208 G N 2.625 111.441 108.800 0.027 0.000 2.159 208 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 208 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 208 G C 0.251 175.174 174.900 0.038 0.000 0.977 208 G CA 0.153 45.269 45.100 0.026 0.000 0.652 208 G HN 0.966 nan 8.290 nan 0.000 0.531 209 A N 0.268 123.122 122.820 0.057 0.000 2.301 209 A HA 0.891 5.211 4.320 -0.000 0.000 0.312 209 A C 0.525 178.195 177.584 0.143 0.000 1.182 209 A CA 0.830 52.920 52.037 0.089 0.000 0.826 209 A CB 0.926 19.977 19.000 0.085 0.000 1.134 209 A HN 1.698 nan 8.150 nan 0.000 0.501 210 T N -0.848 113.789 114.554 0.140 0.000 2.916 210 T HA 0.846 5.196 4.350 -0.000 0.000 0.292 210 T C -0.653 174.179 174.700 0.220 0.000 1.064 210 T CA -0.610 61.559 62.100 0.114 0.000 1.011 210 T CB 1.282 70.138 68.868 -0.020 0.000 1.152 210 T HN 1.320 nan 8.240 nan 0.000 0.510 211 F N -0.932 119.016 119.950 -0.003 0.000 2.608 211 F HA 0.859 5.386 4.527 -0.000 0.000 0.309 211 F C -0.287 175.512 175.800 -0.002 0.000 1.103 211 F CA -1.815 56.184 58.000 -0.002 0.000 0.954 211 F CB 0.721 39.719 39.000 -0.002 0.000 1.267 211 F HN 0.919 nan 8.300 nan 0.000 0.444 212 A N 2.415 125.298 122.820 0.106 0.000 2.366 212 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 212 A C 1.435 179.074 177.584 0.093 0.000 1.084 212 A CA -0.177 51.882 52.037 0.036 0.000 0.794 212 A CB 0.458 19.482 19.000 0.041 0.000 1.034 212 A HN 1.026 nan 8.150 nan 0.000 0.491 213 R N 0.744 121.265 120.500 0.036 0.000 2.091 213 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 213 R C 2.364 178.713 176.300 0.082 0.000 1.136 213 R CA 2.714 58.849 56.100 0.059 0.000 0.959 213 R CB -0.643 29.670 30.300 0.021 0.000 0.856 213 R HN 0.902 nan 8.270 nan 0.000 0.437 214 S N -1.793 113.944 115.700 0.062 0.000 2.383 214 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 214 S C 1.905 176.544 174.600 0.065 0.000 1.026 214 S CA 1.459 59.690 58.200 0.052 0.000 0.981 214 S CB -0.554 62.668 63.200 0.036 0.000 0.818 214 S HN 0.366 nan 8.310 nan 0.000 0.472 215 T N 2.939 117.550 114.554 0.095 0.000 2.777 215 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 215 T C 1.667 176.418 174.700 0.085 0.000 1.040 215 T CA 1.266 63.422 62.100 0.093 0.000 1.141 215 T CB -0.618 68.332 68.868 0.136 0.000 0.868 215 T HN 0.310 nan 8.240 nan 0.000 0.444 216 L N 1.901 123.227 121.223 0.172 0.000 2.042 216 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 216 L C 1.858 178.760 176.870 0.054 0.000 1.076 216 L CA 1.902 56.820 54.840 0.131 0.000 0.749 216 L CB -0.849 41.378 42.059 0.280 0.000 0.893 216 L HN 0.121 nan 8.230 nan 0.000 0.432 217 D N -0.458 119.977 120.400 0.059 0.000 2.144 217 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 217 D C 2.105 178.416 176.300 0.018 0.000 0.978 217 D CA 1.237 55.258 54.000 0.035 0.000 0.833 217 D CB 0.092 40.912 40.800 0.033 0.000 0.961 217 D HN 0.471 nan 8.370 nan 0.000 0.470 218 K N 0.262 120.672 120.400 0.016 0.000 2.062 218 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 218 K C 2.376 178.970 176.600 -0.009 0.000 1.051 218 K CA 0.408 56.698 56.287 0.004 0.000 0.941 218 K CB -0.030 32.474 32.500 0.007 0.000 0.719 218 K HN 0.101 nan 8.250 nan 0.000 0.440 219 L N 1.063 122.271 121.223 -0.024 0.000 2.046 219 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 219 L C 2.361 179.208 176.870 -0.038 0.000 1.077 219 L CA 1.170 55.979 54.840 -0.051 0.000 0.747 219 L CB -0.500 41.492 42.059 -0.111 0.000 0.896 219 L HN 0.173 nan 8.230 nan 0.000 0.432 220 L N -0.623 120.586 121.223 -0.024 0.000 2.017 220 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 220 L C 2.348 179.217 176.870 -0.002 0.000 1.073 220 L CA 1.138 55.972 54.840 -0.010 0.000 0.745 220 L CB -0.724 41.339 42.059 0.005 0.000 0.894 220 L HN 0.301 nan 8.230 nan 0.000 0.432 221 D N -0.157 120.243 120.400 0.001 0.000 2.106 221 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 221 D C 2.027 178.328 176.300 0.002 0.000 0.997 221 D CA 1.602 55.603 54.000 0.003 0.000 0.834 221 D CB -0.142 40.659 40.800 0.001 0.000 0.956 221 D HN 0.177 nan 8.370 nan 0.000 0.448 222 M N 1.057 120.656 119.600 -0.002 0.000 2.067 222 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 222 M C 1.989 178.288 176.300 -0.002 0.000 1.069 222 M CA 1.817 57.118 55.300 0.002 0.000 1.117 222 M CB -0.602 31.998 32.600 -0.000 0.000 1.334 222 M HN -0.016 nan 8.290 nan 0.000 0.407 223 A N 0.187 122.999 122.820 -0.013 0.000 1.892 223 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 223 A C 2.227 179.803 177.584 -0.013 0.000 1.188 223 A CA 2.162 54.187 52.037 -0.020 0.000 0.631 223 A CB -1.385 17.600 19.000 -0.026 0.000 0.822 223 A HN 0.614 nan 8.150 nan 0.000 0.447 224 L N -0.777 120.449 121.223 0.005 0.000 2.191 224 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 224 L C 2.757 179.646 176.870 0.033 0.000 1.103 224 L CA 0.850 55.707 54.840 0.029 0.000 0.769 224 L CB -0.726 41.355 42.059 0.037 0.000 0.908 224 L HN 0.531 nan 8.230 nan 0.000 0.438 225 G N -0.381 108.429 108.800 0.018 0.000 2.404 225 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 225 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 225 G C 1.780 176.685 174.900 0.009 0.000 1.174 225 G CA 0.731 45.844 45.100 0.021 0.000 0.780 225 G HN 0.450 nan 8.290 nan 0.000 0.537 226 A N -0.011 122.800 122.820 -0.015 0.000 1.933 226 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 226 A C 2.542 180.057 177.584 -0.115 0.000 1.175 226 A CA 1.733 53.734 52.037 -0.059 0.000 0.628 226 A CB -0.990 17.964 19.000 -0.076 0.000 0.814 226 A HN 0.416 nan 8.150 nan 0.000 0.444 227 C N -0.270 118.953 119.300 -0.128 0.000 2.411 227 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 227 C C 2.307 177.102 174.990 -0.325 0.000 1.288 227 C CA 1.057 59.887 59.018 -0.313 0.000 1.764 227 C CB -1.188 26.413 27.740 -0.232 0.000 1.974 227 C HN 0.586 nan 8.230 nan 0.000 0.498 228 D N 0.387 120.800 120.400 0.022 0.000 2.123 228 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 228 D C 2.189 178.536 176.300 0.078 0.000 0.992 228 D CA 1.608 55.721 54.000 0.188 0.000 0.833 228 D CB -0.575 40.305 40.800 0.134 0.000 0.954 228 D HN 0.438 nan 8.370 nan 0.000 0.455 229 T N 1.133 115.677 114.554 -0.017 0.000 2.788 229 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 229 T C 2.220 176.873 174.700 -0.079 0.000 1.044 229 T CA 0.493 62.569 62.100 -0.040 0.000 1.139 229 T CB -0.164 68.661 68.868 -0.071 0.000 0.867 229 T HN 0.136 nan 8.240 nan 0.000 0.454 230 L N -0.282 120.831 121.223 -0.184 0.000 2.027 230 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 230 L C 2.319 179.102 176.870 -0.145 0.000 1.074 230 L CA 1.323 56.030 54.840 -0.221 0.000 0.745 230 L CB -0.635 41.218 42.059 -0.343 0.000 0.898 230 L HN 0.209 nan 8.230 nan 0.000 0.433 231 F N 0.302 120.248 119.950 -0.006 0.000 2.161 231 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 231 F C 2.604 178.412 175.800 0.013 0.000 1.089 231 F CA 1.084 59.079 58.000 -0.008 0.000 1.282 231 F CB -1.094 37.888 39.000 -0.030 0.000 1.010 231 F HN 0.023 nan 8.300 nan 0.000 0.485 232 A N 0.012 122.935 122.820 0.171 0.000 1.898 232 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 232 A C 2.469 180.099 177.584 0.076 0.000 1.181 232 A CA 1.677 53.777 52.037 0.104 0.000 0.620 232 A CB -1.293 17.747 19.000 0.067 0.000 0.819 232 A HN 0.288 nan 8.150 nan 0.000 0.442 233 A N -0.637 122.212 122.820 0.049 0.000 1.908 233 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 233 A C 2.135 179.763 177.584 0.074 0.000 1.181 233 A CA 1.773 53.834 52.037 0.039 0.000 0.627 233 A CB -0.630 18.374 19.000 0.007 0.000 0.818 233 A HN 0.658 nan 8.150 nan 0.000 0.445 234 Q N -0.887 118.978 119.800 0.109 0.000 2.061 234 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 234 Q C 2.433 178.522 176.000 0.148 0.000 0.984 234 Q CA 1.663 57.561 55.803 0.159 0.000 0.846 234 Q CB -0.205 28.681 28.738 0.247 0.000 0.902 234 Q HN 0.606 nan 8.270 nan 0.000 0.421 235 R N 0.440 121.027 120.500 0.145 0.000 2.091 235 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 235 R C 1.789 178.138 176.300 0.082 0.000 1.136 235 R CA 1.563 57.731 56.100 0.115 0.000 0.959 235 R CB -0.111 30.250 30.300 0.102 0.000 0.856 235 R HN 0.303 nan 8.270 nan 0.000 0.437 236 D N 0.141 120.583 120.400 0.070 0.000 2.117 236 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 236 D C 1.734 178.063 176.300 0.049 0.000 0.987 236 D CA 1.554 55.584 54.000 0.051 0.000 0.829 236 D CB -0.227 40.597 40.800 0.040 0.000 0.961 236 D HN 0.265 nan 8.370 nan 0.000 0.460 237 A N 0.474 123.327 122.820 0.056 0.000 1.898 237 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 237 A C 2.288 179.901 177.584 0.048 0.000 1.181 237 A CA 0.736 52.801 52.037 0.048 0.000 0.620 237 A CB -0.688 18.343 19.000 0.052 0.000 0.819 237 A HN 0.215 nan 8.150 nan 0.000 0.442 238 L N -0.680 120.582 121.223 0.064 0.000 2.551 238 L HA -0.055 4.285 4.340 -0.000 0.000 0.228 238 L C 2.784 179.690 176.870 0.060 0.000 1.153 238 L CA 0.462 55.340 54.840 0.063 0.000 0.851 238 L CB -0.316 41.792 42.059 0.082 0.000 0.959 238 L HN 0.455 nan 8.230 nan 0.000 0.451 239 A N 0.170 123.022 122.820 0.054 0.000 1.968 239 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 239 A C 1.266 178.876 177.584 0.043 0.000 1.169 239 A CA 0.376 52.442 52.037 0.047 0.000 0.638 239 A CB -0.361 18.664 19.000 0.042 0.000 0.812 239 A HN 0.259 nan 8.150 nan 0.000 0.446 240 L N 1.024 122.270 121.223 0.039 0.000 2.482 240 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 240 L C -1.818 175.080 176.870 0.046 0.000 1.228 240 L CA -1.683 53.178 54.840 0.035 0.000 0.827 240 L CB -0.333 41.741 42.059 0.024 0.000 1.099 240 L HN 0.184 nan 8.230 nan 0.000 0.494 241 P HA -0.092 nan 4.420 nan 0.000 0.269 241 P C -0.823 176.537 177.300 0.101 0.000 1.215 241 P CA -0.243 62.904 63.100 0.079 0.000 0.780 241 P CB 0.316 32.056 31.700 0.066 0.000 0.898 242 Y N 3.753 124.067 120.300 0.023 0.000 2.802 242 Y HA -0.022 4.527 4.550 -0.000 0.000 0.333 242 Y C -1.136 174.782 175.900 0.031 0.000 1.244 242 Y CA -0.845 57.274 58.100 0.030 0.000 1.558 242 Y CB -0.213 38.268 38.460 0.034 0.000 1.233 242 Y HN 0.334 nan 8.280 nan 0.000 0.547 243 P HA 0.132 nan 4.420 nan 0.000 0.252 243 P C -0.058 177.169 177.300 -0.122 0.000 1.265 243 P CA 0.856 63.844 63.100 -0.187 0.000 0.775 243 P CB 0.166 31.733 31.700 -0.222 0.000 1.128 244 G N -1.788 107.007 108.800 -0.008 0.000 2.749 244 G HA2 0.390 4.350 3.960 -0.000 0.000 0.300 244 G HA3 0.390 4.350 3.960 -0.000 0.000 0.300 244 G C -1.394 173.703 174.900 0.328 0.000 1.352 244 G CA -0.461 44.734 45.100 0.159 0.000 0.789 244 G HN -0.219 nan 8.290 nan 0.000 0.509 245 V N 0.525 120.577 119.914 0.231 0.000 2.572 245 V HA 0.316 4.435 4.120 -0.000 0.000 0.291 245 V C -0.037 176.145 176.094 0.147 0.000 1.039 245 V CA -0.084 62.310 62.300 0.157 0.000 1.055 245 V CB 0.973 32.856 31.823 0.101 0.000 0.969 245 V HN 0.533 nan 8.190 nan 0.000 0.482 246 L N 8.296 129.516 121.223 -0.006 0.000 2.317 246 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 246 L C -1.671 175.060 176.870 -0.233 0.000 1.024 246 L CA -1.397 53.309 54.840 -0.224 0.000 0.810 246 L CB 1.076 42.940 42.059 -0.325 0.000 1.240 246 L HN 0.506 nan 8.230 nan 0.000 0.427 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.905 63.100 -0.326 0.000 0.800 247 P CB 0.000 31.374 31.700 -0.543 0.000 0.726