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 1v7z_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 S N 1.079 116.804 115.700 0.041 0.000 2.563 4 S HA 0.050 4.471 4.470 -0.081 0.000 0.284 4 S C 1.173 175.783 174.600 0.016 0.000 1.331 4 S CA -0.017 58.226 58.200 0.073 0.000 1.047 4 S CB 0.697 63.983 63.200 0.144 0.000 0.859 4 S HN 0.453 nan 8.310 nan 0.000 0.514 5 V N 2.584 122.453 119.914 -0.074 0.000 3.647 5 V HA 0.453 4.525 4.120 -0.081 0.000 0.279 5 V C 0.026 175.958 176.094 -0.270 0.000 1.314 5 V CA 0.008 62.186 62.300 -0.203 0.000 1.125 5 V CB -0.991 30.641 31.823 -0.318 0.000 0.907 5 V HN 0.634 nan 8.190 nan 0.000 0.434 6 F N 0.141 120.107 119.950 0.026 0.000 2.411 6 F HA 0.482 4.960 4.527 -0.082 0.000 0.355 6 F C 1.505 177.329 175.800 0.040 0.000 1.117 6 F CA -0.163 57.854 58.000 0.030 0.000 1.139 6 F CB 1.716 40.727 39.000 0.018 0.000 1.120 6 F HN -0.195 nan 8.300 nan 0.000 0.493 7 V N 3.531 123.570 119.914 0.208 0.000 2.380 7 V HA -0.308 3.763 4.120 -0.081 0.000 0.251 7 V C 2.340 178.488 176.094 0.089 0.000 1.063 7 V CA 2.437 64.821 62.300 0.141 0.000 1.055 7 V CB -1.090 30.787 31.823 0.089 0.000 0.657 7 V HN 1.071 nan 8.190 nan 0.000 0.455 8 G N -0.815 108.050 108.800 0.108 0.000 2.448 8 G HA2 -0.207 3.705 3.960 -0.081 0.000 0.219 8 G HA3 -0.207 3.705 3.960 -0.081 0.000 0.219 8 G C 1.320 176.254 174.900 0.056 0.000 1.127 8 G CA 0.651 45.784 45.100 0.055 0.000 0.766 8 G HN 0.615 nan 8.290 nan 0.000 0.552 9 E N -0.497 119.764 120.200 0.101 0.000 2.474 9 E HA 0.247 4.548 4.350 -0.081 0.000 0.195 9 E C 0.285 176.931 176.600 0.077 0.000 1.039 9 E CA -0.359 56.091 56.400 0.084 0.000 0.881 9 E CB 0.298 30.067 29.700 0.115 0.000 0.970 9 E HN 0.337 nan 8.360 nan 0.000 0.486 10 L N 1.062 122.335 121.223 0.083 0.000 2.375 10 L HA 0.278 4.569 4.340 -0.081 0.000 0.268 10 L C 0.913 177.820 176.870 0.062 0.000 1.058 10 L CA -0.840 54.044 54.840 0.074 0.000 0.803 10 L CB 1.233 43.359 42.059 0.111 0.000 1.212 10 L HN -0.003 nan 8.230 nan 0.000 0.451 11 T N -3.112 111.464 114.554 0.037 0.000 2.828 11 T HA 0.034 4.336 4.350 -0.081 0.000 0.290 11 T C 1.211 175.956 174.700 0.075 0.000 1.019 11 T CA -0.625 61.492 62.100 0.029 0.000 1.031 11 T CB 0.840 69.666 68.868 -0.070 0.000 1.001 11 T HN 0.815 nan 8.240 nan 0.000 0.531 12 W N 1.066 122.376 121.300 0.015 0.000 2.402 12 W HA -0.017 4.626 4.660 -0.029 0.000 0.286 12 W C 1.075 177.636 176.519 0.070 0.000 1.221 12 W CA 0.514 57.876 57.345 0.028 0.000 1.257 12 W CB -0.743 28.709 29.460 -0.012 0.000 1.120 12 W HN 0.494 nan 8.180 nan 0.000 0.551 13 K N 1.364 121.352 120.400 -0.686 0.000 2.097 13 K HA -0.123 4.149 4.320 -0.081 0.000 0.205 13 K C 1.834 178.289 176.600 -0.242 0.000 1.050 13 K CA 1.727 57.607 56.287 -0.678 0.000 0.938 13 K CB -0.498 31.536 32.500 -0.777 0.000 0.718 13 K HN 0.362 nan 8.250 nan 0.000 0.442 14 E N -0.187 119.930 120.200 -0.138 0.000 2.047 14 E HA -0.198 4.104 4.350 -0.081 0.000 0.191 14 E C 1.986 178.596 176.600 0.017 0.000 0.987 14 E CA 1.058 57.427 56.400 -0.051 0.000 0.799 14 E CB -0.273 29.415 29.700 -0.020 0.000 0.752 14 E HN 0.275 nan 8.360 nan 0.000 0.449 15 Y N 1.977 122.256 120.300 -0.035 0.000 2.145 15 Y HA -0.260 4.248 4.550 -0.071 0.000 0.286 15 Y C 2.297 178.196 175.900 -0.001 0.000 1.145 15 Y CA 2.063 60.160 58.100 -0.005 0.000 1.148 15 Y CB -0.072 38.397 38.460 0.016 0.000 0.981 15 Y HN -0.002 nan 8.280 nan 0.000 0.507 16 E N 0.038 120.282 120.200 0.073 0.000 2.085 16 E HA -0.267 4.035 4.350 -0.081 0.000 0.194 16 E C 2.223 178.768 176.600 -0.091 0.000 0.994 16 E CA 1.246 57.651 56.400 0.009 0.000 0.801 16 E CB -0.350 29.448 29.700 0.163 0.000 0.743 16 E HN 0.582 nan 8.360 nan 0.000 0.453 17 A N 1.196 123.961 122.820 -0.091 0.000 1.930 17 A HA -0.134 4.138 4.320 -0.081 0.000 0.217 17 A C 2.154 179.670 177.584 -0.114 0.000 1.175 17 A CA 1.006 52.988 52.037 -0.092 0.000 0.627 17 A CB -0.326 18.622 19.000 -0.086 0.000 0.815 17 A HN 0.113 nan 8.150 nan 0.000 0.443 18 R N -0.375 120.034 120.500 -0.151 0.000 2.075 18 R HA -0.057 4.235 4.340 -0.081 0.000 0.232 18 R C 2.078 178.253 176.300 -0.209 0.000 1.126 18 R CA 1.425 57.425 56.100 -0.166 0.000 0.963 18 R CB -1.189 29.012 30.300 -0.164 0.000 0.858 18 R HN 0.431 nan 8.270 nan 0.000 0.435 19 V N 1.241 120.971 119.914 -0.307 0.000 2.515 19 V HA -0.155 3.917 4.120 -0.081 0.000 0.250 19 V C 2.434 178.442 176.094 -0.143 0.000 1.058 19 V CA 1.659 63.804 62.300 -0.258 0.000 1.064 19 V CB -0.781 30.851 31.823 -0.318 0.000 0.675 19 V HN 0.284 nan 8.190 nan 0.000 0.461 20 A N 0.021 122.773 122.820 -0.114 0.000 2.067 20 A HA 0.009 4.280 4.320 -0.081 0.000 0.219 20 A C 2.397 179.944 177.584 -0.063 0.000 1.158 20 A CA 1.540 53.538 52.037 -0.067 0.000 0.661 20 A CB -0.532 18.439 19.000 -0.048 0.000 0.801 20 A HN 0.547 nan 8.150 nan 0.000 0.452 21 A N -1.495 121.278 122.820 -0.079 0.000 1.940 21 A HA 0.250 4.521 4.320 -0.081 0.000 0.219 21 A C 2.175 179.722 177.584 -0.063 0.000 1.176 21 A CA 2.004 54.001 52.037 -0.067 0.000 0.631 21 A CB -0.805 18.151 19.000 -0.075 0.000 0.814 21 A HN 1.819 nan 8.150 nan 0.000 0.446 22 G N -0.998 107.757 108.800 -0.076 0.000 2.231 22 G HA2 -0.206 3.706 3.960 -0.081 0.000 0.206 22 G HA3 -0.206 3.706 3.960 -0.081 0.000 0.206 22 G C 0.117 174.967 174.900 -0.084 0.000 0.996 22 G CA 0.836 45.895 45.100 -0.069 0.000 0.645 22 G HN 0.991 nan 8.290 nan 0.000 0.498 23 D N -0.331 120.012 120.400 -0.094 0.000 2.673 23 D HA 0.371 4.963 4.640 -0.081 0.000 0.278 23 D C 0.564 176.776 176.300 -0.147 0.000 1.393 23 D CA -0.046 53.891 54.000 -0.106 0.000 0.805 23 D CB -0.707 40.055 40.800 -0.062 0.000 1.110 23 D HN 0.399 nan 8.370 nan 0.000 0.476 24 C N 1.098 120.296 119.300 -0.169 0.000 2.629 24 C HA 0.450 4.862 4.460 -0.081 0.000 0.410 24 C C 0.305 175.145 174.990 -0.250 0.000 1.339 24 C CA -0.152 58.758 59.018 -0.181 0.000 1.810 24 C CB -0.434 27.195 27.740 -0.185 0.000 2.549 24 C HN 0.240 nan 8.230 nan 0.000 0.589 25 V N 8.524 128.305 119.914 -0.223 0.000 2.394 25 V HA 0.408 4.480 4.120 -0.081 0.000 0.282 25 V C 0.211 176.211 176.094 -0.156 0.000 1.031 25 V CA -0.251 61.880 62.300 -0.281 0.000 0.881 25 V CB 1.289 32.992 31.823 -0.199 0.000 0.982 25 V HN 0.739 nan 8.190 nan 0.000 0.451 26 L N 5.637 126.775 121.223 -0.142 0.000 2.331 26 L HA 0.679 4.971 4.340 -0.081 0.000 0.275 26 L C -0.321 176.551 176.870 0.003 0.000 1.022 26 L CA -0.474 54.354 54.840 -0.021 0.000 0.812 26 L CB 1.832 43.923 42.059 0.053 0.000 1.257 26 L HN 0.495 nan 8.230 nan 0.000 0.435 27 M N 4.106 123.724 119.600 0.029 0.000 2.326 27 M HA 0.435 4.867 4.480 -0.081 0.000 0.306 27 M C -1.435 174.902 176.300 0.062 0.000 1.054 27 M CA -0.626 54.696 55.300 0.038 0.000 0.922 27 M CB 2.813 35.414 32.600 0.002 0.000 1.632 27 M HN 0.268 nan 8.290 nan 0.000 0.436 28 L N 5.811 127.079 121.223 0.075 0.000 2.377 28 L HA 0.652 4.943 4.340 -0.081 0.000 0.270 28 L C -2.668 174.250 176.870 0.080 0.000 0.991 28 L CA -1.565 53.326 54.840 0.086 0.000 0.851 28 L CB 1.413 43.529 42.059 0.095 0.000 1.218 28 L HN 0.288 nan 8.230 nan 0.000 0.420 29 P HA 0.237 nan 4.420 nan 0.000 0.276 29 P C -1.205 176.150 177.300 0.092 0.000 1.230 29 P CA -0.101 63.047 63.100 0.081 0.000 0.776 29 P CB 1.157 32.905 31.700 0.080 0.000 0.888 30 V N 3.178 123.158 119.914 0.109 0.000 2.380 30 V HA 0.616 4.688 4.120 -0.081 0.000 0.286 30 V C 0.759 176.954 176.094 0.168 0.000 1.015 30 V CA -0.196 62.181 62.300 0.128 0.000 0.834 30 V CB 1.110 33.014 31.823 0.135 0.000 1.009 30 V HN 0.783 nan 8.190 nan 0.000 0.428 31 G N 2.897 111.777 108.800 0.134 0.000 3.175 31 G HA2 0.978 4.889 3.960 -0.081 0.000 0.153 31 G HA3 0.978 4.889 3.960 -0.081 0.000 0.153 31 G C -0.502 174.434 174.900 0.060 0.000 1.216 31 G CA -0.170 45.018 45.100 0.146 0.000 0.943 31 G HN 1.276 nan 8.290 nan 0.000 0.611 32 A N -1.858 120.945 122.820 -0.028 0.000 2.583 32 A HA 0.553 4.825 4.320 -0.081 0.000 0.292 32 A C -2.171 175.339 177.584 -0.123 0.000 1.045 32 A CA -0.477 51.460 52.037 -0.166 0.000 0.672 32 A CB 1.270 19.958 19.000 -0.520 0.000 1.283 32 A HN 1.381 nan 8.150 nan 0.000 0.419 33 L N 1.135 122.273 121.223 -0.140 0.000 2.276 33 L HA 0.807 5.099 4.340 -0.081 0.000 0.286 33 L C -0.177 176.705 176.870 0.019 0.000 1.024 33 L CA 0.327 55.120 54.840 -0.079 0.000 0.826 33 L CB 0.795 42.770 42.059 -0.140 0.000 1.211 33 L HN 0.796 nan 8.230 nan 0.000 0.422 34 E N 2.779 123.040 120.200 0.102 0.000 2.335 34 E HA 0.294 4.596 4.350 -0.081 0.000 0.280 34 E C -1.381 175.315 176.600 0.161 0.000 0.918 34 E CA -0.831 55.642 56.400 0.121 0.000 0.765 34 E CB 1.400 31.195 29.700 0.159 0.000 1.218 34 E HN 0.656 nan 8.360 nan 0.000 0.425 35 Q N 2.298 122.118 119.800 0.033 0.000 2.304 35 Q HA 0.032 4.324 4.340 -0.081 0.000 0.301 35 Q C -0.977 174.966 176.000 -0.096 0.000 1.063 35 Q CA 1.009 56.792 55.803 -0.034 0.000 0.947 35 Q CB 0.272 28.889 28.738 -0.202 0.000 1.201 35 Q HN 0.526 nan 8.270 nan 0.000 0.389 36 H N 2.078 121.086 119.070 -0.105 0.000 2.674 36 H HA 0.494 5.001 4.556 -0.080 0.000 0.235 36 H C 0.207 175.351 175.328 -0.307 0.000 1.330 36 H CA 0.379 56.276 56.048 -0.251 0.000 1.052 36 H CB 0.664 30.283 29.762 -0.237 0.000 1.954 36 H HN 1.123 nan 8.280 nan 0.000 0.566 37 G N -0.465 108.260 108.800 -0.125 0.000 2.725 37 G HA2 -0.277 3.635 3.960 -0.081 0.000 0.220 37 G HA3 -0.277 3.635 3.960 -0.081 0.000 0.220 37 G C 0.407 175.367 174.900 0.100 0.000 1.357 37 G CA -0.155 44.932 45.100 -0.021 0.000 0.866 37 G HN 0.633 nan 8.290 nan 0.000 0.548 38 H N 0.313 119.393 119.070 0.016 0.000 2.529 38 H HA -0.020 4.488 4.556 -0.081 0.000 0.277 38 H C 1.999 177.357 175.328 0.050 0.000 0.999 38 H CA 1.147 57.225 56.048 0.050 0.000 1.256 38 H CB 0.152 29.976 29.762 0.103 0.000 1.402 38 H HN 0.664 nan 8.280 nan 0.000 0.566 39 H N -1.377 117.782 119.070 0.150 0.000 2.652 39 H HA 0.292 4.800 4.556 -0.081 0.000 0.274 39 H C 0.325 175.689 175.328 0.060 0.000 1.021 39 H CA -0.127 55.974 56.048 0.088 0.000 1.187 39 H CB 0.598 30.398 29.762 0.063 0.000 1.505 39 H HN 0.171 nan 8.280 nan 0.000 0.530 40 M N 1.694 121.111 119.600 -0.305 0.000 2.531 40 M HA 0.358 4.790 4.480 -0.081 0.000 0.286 40 M C -0.474 175.757 176.300 -0.114 0.000 1.232 40 M CA -0.826 54.351 55.300 -0.205 0.000 0.877 40 M CB 2.824 35.221 32.600 -0.338 0.000 1.726 40 M HN 0.312 nan 8.290 nan 0.000 0.463 41 C N 1.033 120.288 119.300 -0.076 0.000 2.560 41 C HA 0.433 4.845 4.460 -0.081 0.000 0.334 41 C C 1.222 176.184 174.990 -0.046 0.000 1.404 41 C CA -0.551 58.434 59.018 -0.056 0.000 2.410 41 C CB 0.110 27.812 27.740 -0.062 0.000 2.268 41 C HN 1.019 nan 8.230 nan 0.000 0.673 42 M N 1.413 121.004 119.600 -0.014 0.000 2.441 42 M HA 0.068 4.499 4.480 -0.081 0.000 0.244 42 M C 1.490 177.798 176.300 0.014 0.000 1.122 42 M CA 0.508 55.844 55.300 0.059 0.000 1.041 42 M CB -0.616 32.014 32.600 0.051 0.000 1.438 42 M HN 0.930 nan 8.290 nan 0.000 0.484 43 N N -0.181 118.475 118.700 -0.074 0.000 2.268 43 N HA 0.051 4.743 4.740 -0.081 0.000 0.204 43 N C 0.980 176.419 175.510 -0.118 0.000 1.124 43 N CA -0.251 52.738 53.050 -0.102 0.000 0.838 43 N CB 0.274 38.680 38.487 -0.136 0.000 0.994 43 N HN -0.016 nan 8.380 nan 0.000 0.489 44 V N 1.655 121.454 119.914 -0.191 0.000 2.278 44 V HA -0.295 3.777 4.120 -0.081 0.000 0.251 44 V C 1.531 177.608 176.094 -0.027 0.000 1.062 44 V CA 2.051 64.222 62.300 -0.214 0.000 1.038 44 V CB -0.468 30.995 31.823 -0.600 0.000 0.646 44 V HN 0.394 nan 8.190 nan 0.000 0.447 45 D N -0.676 119.770 120.400 0.076 0.000 2.310 45 D HA -0.066 4.525 4.640 -0.081 0.000 0.212 45 D C 1.899 178.305 176.300 0.176 0.000 0.965 45 D CA 0.747 54.904 54.000 0.262 0.000 0.879 45 D CB 0.006 41.046 40.800 0.400 0.000 0.921 45 D HN 0.382 nan 8.370 nan 0.000 0.510 46 V N 0.319 120.268 119.914 0.058 0.000 2.374 46 V HA -0.073 3.998 4.120 -0.081 0.000 0.241 46 V C 2.559 178.654 176.094 0.002 0.000 1.034 46 V CA 0.590 62.899 62.300 0.016 0.000 1.037 46 V CB -0.309 31.481 31.823 -0.055 0.000 0.682 46 V HN 0.155 nan 8.190 nan 0.000 0.463 47 L N -0.370 120.827 121.223 -0.042 0.000 2.042 47 L HA -0.213 4.079 4.340 -0.081 0.000 0.210 47 L C 2.434 179.339 176.870 0.058 0.000 1.076 47 L CA 1.690 56.497 54.840 -0.055 0.000 0.749 47 L CB -0.510 41.434 42.059 -0.192 0.000 0.893 47 L HN 0.317 nan 8.230 nan 0.000 0.432 48 L N -0.318 120.932 121.223 0.045 0.000 1.988 48 L HA -0.105 4.187 4.340 -0.081 0.000 0.207 48 L C -0.102 176.619 176.870 -0.248 0.000 1.071 48 L CA 1.167 55.980 54.840 -0.044 0.000 0.744 48 L CB -2.052 40.025 42.059 0.031 0.000 0.893 48 L HN 0.225 nan 8.230 nan 0.000 0.433 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.473 178.721 177.300 -0.086 0.000 1.148 49 P CA 1.420 64.380 63.100 -0.233 0.000 0.803 49 P CB -0.125 31.575 31.700 -0.001 0.000 0.782 50 T N 0.233 114.788 114.554 0.001 0.000 2.777 50 T HA -0.065 4.236 4.350 -0.081 0.000 0.266 50 T C 2.080 176.840 174.700 0.100 0.000 1.040 50 T CA 1.712 63.864 62.100 0.087 0.000 1.141 50 T CB -0.776 68.159 68.868 0.112 0.000 0.868 50 T HN 0.084 nan 8.240 nan 0.000 0.444 51 A N 0.955 123.818 122.820 0.072 0.000 1.902 51 A HA -0.046 4.226 4.320 -0.081 0.000 0.217 51 A C 2.571 180.137 177.584 -0.029 0.000 1.181 51 A CA 1.357 53.433 52.037 0.064 0.000 0.623 51 A CB -0.961 18.078 19.000 0.066 0.000 0.818 51 A HN 0.360 nan 8.150 nan 0.000 0.443 52 V N -1.004 118.844 119.914 -0.109 0.000 2.358 52 V HA -0.293 3.779 4.120 -0.081 0.000 0.246 52 V C 2.642 178.671 176.094 -0.108 0.000 1.047 52 V CA 1.887 64.104 62.300 -0.138 0.000 1.035 52 V CB -1.152 30.528 31.823 -0.238 0.000 0.658 52 V HN 0.704 nan 8.190 nan 0.000 0.452 53 C N -0.154 119.092 119.300 -0.089 0.000 2.413 53 C HA -0.207 4.205 4.460 -0.081 0.000 0.276 53 C C 2.840 177.755 174.990 -0.125 0.000 1.248 53 C CA 1.702 60.669 59.018 -0.085 0.000 1.742 53 C CB -0.901 26.814 27.740 -0.042 0.000 2.017 53 C HN 0.608 nan 8.230 nan 0.000 0.481 54 K N 0.397 120.729 120.400 -0.113 0.000 2.032 54 K HA -0.179 4.092 4.320 -0.081 0.000 0.209 54 K C 2.243 178.760 176.600 -0.139 0.000 1.048 54 K CA 1.555 57.725 56.287 -0.195 0.000 0.927 54 K CB -0.167 32.317 32.500 -0.027 0.000 0.712 54 K HN 0.437 nan 8.250 nan 0.000 0.441 55 R N -0.046 120.402 120.500 -0.086 0.000 2.073 55 R HA -0.050 4.241 4.340 -0.081 0.000 0.229 55 R C 2.304 178.555 176.300 -0.081 0.000 1.120 55 R CA 1.150 57.206 56.100 -0.073 0.000 0.967 55 R CB -0.215 30.049 30.300 -0.061 0.000 0.862 55 R HN 0.032 nan 8.270 nan 0.000 0.436 56 V N 0.957 120.816 119.914 -0.092 0.000 2.343 56 V HA -0.248 3.824 4.120 -0.081 0.000 0.247 56 V C 2.358 178.401 176.094 -0.086 0.000 1.051 56 V CA 2.033 64.280 62.300 -0.089 0.000 1.036 56 V CB -0.666 31.096 31.823 -0.103 0.000 0.654 56 V HN 0.428 nan 8.190 nan 0.000 0.451 57 A N -0.534 122.220 122.820 -0.110 0.000 1.933 57 A HA -0.238 4.034 4.320 -0.081 0.000 0.218 57 A C 2.154 179.675 177.584 -0.105 0.000 1.175 57 A CA 1.815 53.781 52.037 -0.119 0.000 0.628 57 A CB -0.457 18.434 19.000 -0.181 0.000 0.814 57 A HN 0.621 nan 8.150 nan 0.000 0.444 58 E N -0.555 119.583 120.200 -0.105 0.000 2.077 58 E HA -0.175 4.127 4.350 -0.081 0.000 0.193 58 E C 2.330 178.896 176.600 -0.057 0.000 0.989 58 E CA 1.090 57.444 56.400 -0.077 0.000 0.800 58 E CB -0.125 29.535 29.700 -0.067 0.000 0.746 58 E HN 0.473 nan 8.360 nan 0.000 0.452 59 R N 0.329 120.796 120.500 -0.054 0.000 2.119 59 R HA -0.022 4.270 4.340 -0.081 0.000 0.222 59 R C 2.392 178.671 176.300 -0.035 0.000 1.088 59 R CA 1.136 57.212 56.100 -0.040 0.000 0.984 59 R CB -0.106 30.171 30.300 -0.039 0.000 0.884 59 R HN 0.359 nan 8.270 nan 0.000 0.447 60 I N -3.869 116.678 120.570 -0.040 0.000 4.018 60 I HA 0.389 4.511 4.170 -0.081 0.000 0.337 60 I C 0.561 176.658 176.117 -0.034 0.000 1.327 60 I CA 0.292 61.574 61.300 -0.029 0.000 1.100 60 I CB 0.796 38.785 38.000 -0.019 0.000 1.025 60 I HN 0.106 nan 8.210 nan 0.000 0.396 61 G N 2.074 110.846 108.800 -0.046 0.000 2.256 61 G HA2 -0.113 3.798 3.960 -0.081 0.000 0.272 61 G HA3 -0.113 3.798 3.960 -0.081 0.000 0.272 61 G C 0.159 175.023 174.900 -0.060 0.000 1.076 61 G CA 0.168 45.237 45.100 -0.052 0.000 0.882 61 G HN 0.940 nan 8.290 nan 0.000 0.497 62 A N -0.857 121.922 122.820 -0.068 0.000 2.261 62 A HA 0.962 5.234 4.320 -0.081 0.000 0.323 62 A C 0.222 177.756 177.584 -0.083 0.000 1.107 62 A CA -0.658 51.335 52.037 -0.073 0.000 0.883 62 A CB 1.093 20.055 19.000 -0.063 0.000 1.251 62 A HN 0.867 nan 8.150 nan 0.000 0.502 63 L N -0.064 121.121 121.223 -0.063 0.000 2.341 63 L HA 0.606 4.898 4.340 -0.081 0.000 0.267 63 L C -1.107 175.740 176.870 -0.038 0.000 1.009 63 L CA -0.986 53.827 54.840 -0.045 0.000 0.819 63 L CB 2.107 44.191 42.059 0.042 0.000 1.323 63 L HN 0.397 nan 8.230 nan 0.000 0.425 64 V N 2.756 122.628 119.914 -0.071 0.000 2.409 64 V HA 0.412 4.484 4.120 -0.081 0.000 0.291 64 V C 0.286 176.456 176.094 0.128 0.000 1.020 64 V CA -0.620 61.664 62.300 -0.027 0.000 0.848 64 V CB 1.639 33.339 31.823 -0.205 0.000 0.990 64 V HN 0.632 nan 8.190 nan 0.000 0.430 65 M N 4.955 124.634 119.600 0.132 0.000 2.247 65 M HA 0.397 4.829 4.480 -0.081 0.000 0.326 65 M C -2.348 174.045 176.300 0.156 0.000 1.134 65 M CA -2.194 53.190 55.300 0.139 0.000 1.136 65 M CB 0.212 32.881 32.600 0.115 0.000 1.454 65 M HN 0.278 nan 8.290 nan 0.000 0.467 66 P HA 0.072 nan 4.420 nan 0.000 0.265 66 P C 0.027 177.372 177.300 0.076 0.000 1.193 66 P CA 0.106 63.255 63.100 0.081 0.000 0.765 66 P CB 0.174 31.901 31.700 0.045 0.000 0.823 67 G N 3.132 111.970 108.800 0.063 0.000 2.503 67 G HA2 0.337 4.249 3.960 -0.081 0.000 0.257 67 G HA3 0.337 4.249 3.960 -0.081 0.000 0.257 67 G C -0.425 174.504 174.900 0.049 0.000 1.214 67 G CA -0.710 44.426 45.100 0.060 0.000 0.839 67 G HN 0.433 nan 8.290 nan 0.000 0.559 68 L N 1.922 123.183 121.223 0.063 0.000 2.361 68 L HA 0.115 4.407 4.340 -0.081 0.000 0.278 68 L C 1.242 178.129 176.870 0.029 0.000 1.113 68 L CA -0.476 54.406 54.840 0.071 0.000 0.849 68 L CB 1.231 43.348 42.059 0.096 0.000 1.155 68 L HN 0.565 nan 8.230 nan 0.000 0.452 69 Q N 2.667 122.460 119.800 -0.012 0.000 2.354 69 Q HA 0.070 4.362 4.340 -0.081 0.000 0.203 69 Q C -0.547 175.199 176.000 -0.422 0.000 0.933 69 Q CA 0.931 56.595 55.803 -0.231 0.000 0.901 69 Q CB 0.261 28.793 28.738 -0.344 0.000 1.007 69 Q HN 0.521 nan 8.270 nan 0.000 0.495 70 Y N -0.558 119.743 120.300 0.001 0.000 2.376 70 Y HA 0.628 5.129 4.550 -0.081 0.000 0.340 70 Y C 0.678 176.571 175.900 -0.012 0.000 0.965 70 Y CA -0.817 57.271 58.100 -0.020 0.000 1.078 70 Y CB 2.047 40.497 38.460 -0.018 0.000 1.193 70 Y HN -0.096 nan 8.280 nan 0.000 0.452 71 G N 0.581 109.426 108.800 0.075 0.000 3.211 71 G HA2 0.306 4.218 3.960 -0.081 0.000 0.262 71 G HA3 0.306 4.218 3.960 -0.081 0.000 0.262 71 G C -1.942 173.015 174.900 0.095 0.000 1.352 71 G CA -0.758 44.389 45.100 0.078 0.000 1.004 71 G HN 0.471 nan 8.290 nan 0.000 0.559 72 Y N 0.804 121.163 120.300 0.099 0.000 2.357 72 Y HA 0.345 4.846 4.550 -0.081 0.000 0.340 72 Y C 1.130 177.129 175.900 0.165 0.000 1.260 72 Y CA -0.098 58.030 58.100 0.047 0.000 1.425 72 Y CB 0.568 39.040 38.460 0.019 0.000 1.326 72 Y HN 0.359 nan 8.280 nan 0.000 0.580 73 K N 2.696 122.477 120.400 -1.030 0.000 2.504 73 K HA -0.037 4.235 4.320 -0.081 0.000 0.278 73 K C 0.210 176.741 176.600 -0.116 0.000 1.025 73 K CA 0.419 56.354 56.287 -0.587 0.000 1.093 73 K CB 0.128 32.158 32.500 -0.783 0.000 0.873 73 K HN 0.590 nan 8.250 nan 0.000 0.483 74 S N 3.217 118.954 115.700 0.062 0.000 2.546 74 S HA -0.039 4.383 4.470 -0.081 0.000 0.290 74 S C -0.280 174.380 174.600 0.100 0.000 1.290 74 S CA -0.441 57.836 58.200 0.129 0.000 1.069 74 S CB 0.332 63.583 63.200 0.086 0.000 0.846 74 S HN 0.290 nan 8.310 nan 0.000 0.495 75 Q N 2.959 122.808 119.800 0.081 0.000 2.266 75 Q HA 0.224 4.516 4.340 -0.081 0.000 0.261 75 Q C 0.939 176.912 176.000 -0.046 0.000 0.985 75 Q CA -0.464 55.387 55.803 0.079 0.000 0.873 75 Q CB 1.395 30.211 28.738 0.130 0.000 1.306 75 Q HN 0.922 nan 8.270 nan 0.000 0.447 76 Q N 2.311 122.061 119.800 -0.084 0.000 2.077 76 Q HA -0.195 4.097 4.340 -0.081 0.000 0.206 76 Q C 0.707 176.475 176.000 -0.385 0.000 0.989 76 Q CA 1.980 57.689 55.803 -0.156 0.000 0.853 76 Q CB 0.249 28.858 28.738 -0.215 0.000 0.907 76 Q HN 0.453 nan 8.270 nan 0.000 0.418 77 K N -0.499 119.532 120.400 -0.616 0.000 2.432 77 K HA -0.013 4.258 4.320 -0.081 0.000 0.196 77 K C 1.527 177.872 176.600 -0.424 0.000 1.038 77 K CA 1.073 56.840 56.287 -0.867 0.000 0.986 77 K CB 0.351 32.389 32.500 -0.769 0.000 0.782 77 K HN 0.283 nan 8.250 nan 0.000 0.485 78 S N -2.228 113.269 115.700 -0.338 0.000 2.649 78 S HA 0.166 4.588 4.470 -0.081 0.000 0.246 78 S C 1.194 175.576 174.600 -0.362 0.000 1.057 78 S CA -0.082 57.881 58.200 -0.395 0.000 1.051 78 S CB 1.310 64.210 63.200 -0.501 0.000 1.018 78 S HN 0.213 nan 8.310 nan 0.000 0.569 79 G N -0.305 108.266 108.800 -0.383 0.000 4.250 79 G HA2 0.508 4.420 3.960 -0.081 0.000 0.242 79 G HA3 0.508 4.420 3.960 -0.081 0.000 0.242 79 G C 0.881 175.415 174.900 -0.610 0.000 1.075 79 G CA -0.005 44.634 45.100 -0.769 0.000 0.846 79 G HN 1.260 nan 8.290 nan 0.000 0.445 80 G N -0.482 108.190 108.800 -0.213 0.000 2.383 80 G HA2 0.337 4.249 3.960 -0.081 0.000 0.229 80 G HA3 0.337 4.249 3.960 -0.081 0.000 0.229 80 G C 1.116 176.198 174.900 0.303 0.000 1.089 80 G CA 0.996 46.119 45.100 0.038 0.000 0.640 80 G HN 2.405 nan 8.290 nan 0.000 0.510 81 G N -0.923 108.002 108.800 0.209 0.000 2.465 81 G HA2 0.202 4.113 3.960 -0.081 0.000 0.681 81 G HA3 0.202 4.113 3.960 -0.081 0.000 0.681 81 G C -0.105 175.015 174.900 0.368 0.000 1.340 81 G CA 0.573 45.885 45.100 0.354 0.000 0.884 81 G HN 0.865 nan 8.290 nan 0.000 0.650 82 N N 0.094 118.975 118.700 0.301 0.000 2.449 82 N HA -0.081 4.611 4.740 -0.081 0.000 0.191 82 N C 1.653 177.278 175.510 0.192 0.000 1.161 82 N CA 0.745 53.907 53.050 0.187 0.000 0.863 82 N CB -0.073 38.470 38.487 0.092 0.000 0.980 82 N HN 0.739 nan 8.380 nan 0.000 0.458 83 H N -1.426 117.694 119.070 0.084 0.000 2.548 83 H HA 0.053 4.560 4.556 -0.081 0.000 0.268 83 H C 0.051 175.352 175.328 -0.046 0.000 0.975 83 H CA -0.288 55.753 56.048 -0.012 0.000 1.195 83 H CB -0.769 28.939 29.762 -0.090 0.000 1.397 83 H HN -0.016 nan 8.280 nan 0.000 0.572 84 F N 3.141 122.831 119.950 -0.433 0.000 2.459 84 F HA 0.257 4.736 4.527 -0.080 0.000 0.346 84 F C -1.516 174.218 175.800 -0.109 0.000 1.128 84 F CA -1.934 55.888 58.000 -0.296 0.000 1.268 84 F CB 0.317 39.168 39.000 -0.249 0.000 1.161 84 F HN 0.055 nan 8.300 nan 0.000 0.583 85 P HA 0.218 nan 4.420 nan 0.000 0.270 85 P C 0.681 178.042 177.300 0.101 0.000 1.223 85 P CA 0.680 63.831 63.100 0.085 0.000 0.785 85 P CB 0.737 32.476 31.700 0.065 0.000 0.923 86 G N 0.711 109.553 108.800 0.071 0.000 2.900 86 G HA2 -0.265 3.647 3.960 -0.081 0.000 0.223 86 G HA3 -0.265 3.647 3.960 -0.081 0.000 0.223 86 G C 0.342 175.285 174.900 0.072 0.000 1.293 86 G CA 0.407 45.546 45.100 0.065 0.000 0.792 86 G HN 0.693 nan 8.290 nan 0.000 0.527 87 T N 2.648 117.249 114.554 0.078 0.000 2.866 87 T HA 0.437 4.739 4.350 -0.081 0.000 0.293 87 T C 0.105 174.848 174.700 0.072 0.000 1.005 87 T CA 1.441 63.583 62.100 0.070 0.000 1.162 87 T CB 0.641 69.552 68.868 0.072 0.000 0.968 87 T HN 0.498 nan 8.240 nan 0.000 0.530 88 T N 4.095 118.705 114.554 0.092 0.000 2.963 88 T HA 0.411 4.712 4.350 -0.081 0.000 0.328 88 T C -0.298 174.483 174.700 0.134 0.000 1.048 88 T CA -0.651 61.523 62.100 0.123 0.000 1.033 88 T CB 0.856 69.861 68.868 0.228 0.000 1.010 88 T HN 0.465 nan 8.240 nan 0.000 0.469 89 S N 3.009 118.728 115.700 0.031 0.000 2.537 89 S HA 0.653 5.075 4.470 -0.081 0.000 0.301 89 S C 0.001 174.568 174.600 -0.055 0.000 1.092 89 S CA -0.903 57.285 58.200 -0.021 0.000 1.048 89 S CB 1.076 64.211 63.200 -0.108 0.000 1.053 89 S HN 0.491 nan 8.310 nan 0.000 0.501 90 L N 1.768 122.967 121.223 -0.040 0.000 2.399 90 L HA 0.412 4.703 4.340 -0.081 0.000 0.266 90 L C -0.004 176.828 176.870 -0.065 0.000 1.114 90 L CA -0.966 53.848 54.840 -0.044 0.000 0.804 90 L CB 0.461 42.525 42.059 0.008 0.000 1.146 90 L HN 0.498 nan 8.230 nan 0.000 0.451 91 D N 1.081 121.455 120.400 -0.043 0.000 2.382 91 D HA 0.070 4.662 4.640 -0.081 0.000 0.240 91 D C 1.060 177.341 176.300 -0.032 0.000 1.146 91 D CA 0.378 54.371 54.000 -0.011 0.000 0.897 91 D CB 1.470 42.265 40.800 -0.010 0.000 1.197 91 D HN 0.699 nan 8.370 nan 0.000 0.432 92 G N 1.297 110.025 108.800 -0.119 0.000 2.513 92 G HA2 -0.296 3.615 3.960 -0.081 0.000 0.219 92 G HA3 -0.296 3.615 3.960 -0.081 0.000 0.219 92 G C 1.420 176.259 174.900 -0.101 0.000 1.160 92 G CA 1.290 46.063 45.100 -0.545 0.000 0.767 92 G HN 0.553 nan 8.290 nan 0.000 0.571 93 A N -0.027 122.793 122.820 0.000 0.000 1.972 93 A HA 0.010 4.281 4.320 -0.081 0.000 0.219 93 A C 2.536 180.136 177.584 0.027 0.000 1.169 93 A CA 2.433 54.494 52.037 0.040 0.000 0.635 93 A CB -0.754 18.267 19.000 0.034 0.000 0.810 93 A HN 0.333 nan 8.150 nan 0.000 0.446 94 T N -0.058 114.500 114.554 0.007 0.000 2.770 94 T HA -0.090 4.211 4.350 -0.081 0.000 0.263 94 T C 1.838 176.554 174.700 0.027 0.000 1.039 94 T CA 1.391 63.496 62.100 0.008 0.000 1.142 94 T CB -0.336 68.527 68.868 -0.009 0.000 0.868 94 T HN 0.310 nan 8.240 nan 0.000 0.435 95 L N 1.236 122.477 121.223 0.030 0.000 2.027 95 L HA -0.041 4.251 4.340 -0.081 0.000 0.206 95 L C 2.503 179.430 176.870 0.095 0.000 1.074 95 L CA 1.889 56.772 54.840 0.071 0.000 0.745 95 L CB -1.375 40.733 42.059 0.083 0.000 0.898 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 T N -0.373 114.249 114.554 0.113 0.000 2.684 96 T HA -0.155 4.147 4.350 -0.081 0.000 0.267 96 T C 1.661 176.400 174.700 0.065 0.000 1.036 96 T CA 1.464 63.634 62.100 0.116 0.000 1.148 96 T CB -0.927 68.025 68.868 0.140 0.000 0.863 96 T HN 0.615 nan 8.240 nan 0.000 0.436 97 G N 0.614 109.444 108.800 0.049 0.000 2.432 97 G HA2 -0.196 3.716 3.960 -0.081 0.000 0.219 97 G HA3 -0.196 3.716 3.960 -0.081 0.000 0.219 97 G C 1.703 176.617 174.900 0.024 0.000 1.135 97 G CA 1.403 46.520 45.100 0.029 0.000 0.767 97 G HN 0.453 nan 8.290 nan 0.000 0.550 98 T N 0.769 115.345 114.554 0.036 0.000 2.737 98 T HA -0.090 4.211 4.350 -0.081 0.000 0.265 98 T C 2.569 177.291 174.700 0.036 0.000 1.038 98 T CA 1.171 63.294 62.100 0.038 0.000 1.144 98 T CB -0.243 68.657 68.868 0.054 0.000 0.866 98 T HN 0.063 nan 8.240 nan 0.000 0.434 99 V N 1.624 121.566 119.914 0.047 0.000 2.343 99 V HA -0.227 3.845 4.120 -0.081 0.000 0.247 99 V C 2.657 178.754 176.094 0.005 0.000 1.051 99 V CA 1.900 64.224 62.300 0.040 0.000 1.036 99 V CB -0.709 31.149 31.823 0.058 0.000 0.654 99 V HN 0.503 nan 8.190 nan 0.000 0.451 100 Q N -0.227 119.572 119.800 -0.003 0.000 2.061 100 Q HA -0.270 4.021 4.340 -0.081 0.000 0.204 100 Q C 1.947 177.916 176.000 -0.051 0.000 0.984 100 Q CA 2.213 57.995 55.803 -0.036 0.000 0.846 100 Q CB -0.136 28.589 28.738 -0.022 0.000 0.902 100 Q HN 0.630 nan 8.270 nan 0.000 0.421 101 D N 0.297 120.681 120.400 -0.027 0.000 2.117 101 D HA -0.123 4.468 4.640 -0.081 0.000 0.198 101 D C 1.896 178.170 176.300 -0.043 0.000 0.982 101 D CA 1.053 55.034 54.000 -0.032 0.000 0.828 101 D CB -0.154 40.639 40.800 -0.012 0.000 0.967 101 D HN 0.357 nan 8.370 nan 0.000 0.464 102 I N 0.537 121.093 120.570 -0.024 0.000 2.252 102 I HA -0.202 3.919 4.170 -0.081 0.000 0.245 102 I C 2.303 178.391 176.117 -0.049 0.000 1.102 102 I CA 0.656 61.947 61.300 -0.015 0.000 1.385 102 I CB -0.074 37.941 38.000 0.025 0.000 1.064 102 I HN -0.046 nan 8.210 nan 0.000 0.414 103 I N 0.338 120.859 120.570 -0.083 0.000 2.226 103 I HA -0.313 3.809 4.170 -0.081 0.000 0.245 103 I C 2.776 178.723 176.117 -0.284 0.000 1.100 103 I CA 1.238 62.418 61.300 -0.200 0.000 1.374 103 I CB -0.461 37.368 38.000 -0.285 0.000 1.057 103 I HN 0.205 nan 8.210 nan 0.000 0.413 104 R N 1.070 121.444 120.500 -0.210 0.000 2.096 104 R HA -0.221 4.070 4.340 -0.081 0.000 0.240 104 R C 2.158 178.355 176.300 -0.171 0.000 1.139 104 R CA 1.786 57.778 56.100 -0.180 0.000 0.952 104 R CB -0.126 30.106 30.300 -0.113 0.000 0.854 104 R HN 0.336 nan 8.270 nan 0.000 0.436 105 E N 0.556 120.651 120.200 -0.175 0.000 2.072 105 E HA -0.146 4.156 4.350 -0.081 0.000 0.190 105 E C 2.184 178.433 176.600 -0.584 0.000 0.982 105 E CA 0.947 57.182 56.400 -0.274 0.000 0.803 105 E CB -0.116 29.479 29.700 -0.175 0.000 0.755 105 E HN 0.437 nan 8.360 nan 0.000 0.453 106 L N 0.582 121.605 121.223 -0.335 0.000 2.083 106 L HA -0.154 4.138 4.340 -0.081 0.000 0.209 106 L C 2.584 179.472 176.870 0.030 0.000 1.083 106 L CA 1.099 55.849 54.840 -0.150 0.000 0.752 106 L CB -0.559 41.608 42.059 0.181 0.000 0.899 106 L HN 0.062 nan 8.230 nan 0.000 0.433 107 A N 0.116 122.968 122.820 0.054 0.000 1.933 107 A HA -0.242 4.029 4.320 -0.081 0.000 0.218 107 A C 2.441 180.064 177.584 0.065 0.000 1.175 107 A CA 1.691 53.816 52.037 0.147 0.000 0.628 107 A CB -0.577 18.396 19.000 -0.044 0.000 0.814 107 A HN 0.360 nan 8.150 nan 0.000 0.444 108 R N -0.739 119.738 120.500 -0.038 0.000 2.096 108 R HA -0.190 4.102 4.340 -0.081 0.000 0.235 108 R C 1.868 178.248 176.300 0.133 0.000 1.127 108 R CA 1.886 57.995 56.100 0.015 0.000 0.968 108 R CB -0.517 29.770 30.300 -0.021 0.000 0.861 108 R HN 0.797 nan 8.270 nan 0.000 0.440 109 H N -1.851 117.298 119.070 0.133 0.000 2.489 109 H HA 0.003 4.516 4.556 -0.071 0.000 0.293 109 H C 1.251 176.647 175.328 0.112 0.000 1.066 109 H CA 0.407 56.556 56.048 0.168 0.000 1.305 109 H CB 0.252 30.195 29.762 0.302 0.000 1.386 109 H HN 0.635 nan 8.280 nan 0.000 0.551 110 G N -0.045 108.877 108.800 0.203 0.000 2.201 110 G HA2 -0.232 3.680 3.960 -0.081 0.000 0.212 110 G HA3 -0.232 3.680 3.960 -0.081 0.000 0.212 110 G C 0.446 175.388 174.900 0.071 0.000 0.994 110 G CA -0.120 45.049 45.100 0.115 0.000 0.644 110 G HN 0.632 nan 8.290 nan 0.000 0.508 111 A N 0.107 122.991 122.820 0.107 0.000 2.498 111 A HA 0.662 4.934 4.320 -0.081 0.000 0.239 111 A C 1.240 178.751 177.584 -0.122 0.000 1.068 111 A CA 0.695 52.731 52.037 -0.002 0.000 0.766 111 A CB 0.254 19.306 19.000 0.087 0.000 1.003 111 A HN 0.338 nan 8.150 nan 0.000 0.497 112 R N 0.633 120.872 120.500 -0.436 0.000 2.538 112 R HA 0.159 4.450 4.340 -0.081 0.000 0.372 112 R C -0.626 175.066 176.300 -1.014 0.000 0.950 112 R CA 0.170 55.815 56.100 -0.759 0.000 1.168 112 R CB 0.495 30.613 30.300 -0.305 0.000 1.542 112 R HN 0.795 nan 8.270 nan 0.000 0.536 113 R N 0.718 120.653 120.500 -0.941 0.000 2.510 113 R HA 0.433 4.725 4.340 -0.081 0.000 0.294 113 R C -1.481 174.389 176.300 -0.716 0.000 1.056 113 R CA -0.714 54.765 56.100 -1.035 0.000 0.918 113 R CB 2.082 31.560 30.300 -1.370 0.000 1.187 113 R HN -0.156 nan 8.270 nan 0.000 0.437 114 L N 2.815 123.825 121.223 -0.356 0.000 2.410 114 L HA 0.556 4.848 4.340 -0.081 0.000 0.270 114 L C -1.427 175.553 176.870 0.184 0.000 0.983 114 L CA -0.736 54.098 54.840 -0.011 0.000 0.822 114 L CB 2.433 44.615 42.059 0.204 0.000 1.285 114 L HN 0.347 nan 8.230 nan 0.000 0.409 115 V N 6.118 126.127 119.914 0.158 0.000 2.384 115 V HA 0.446 4.518 4.120 -0.081 0.000 0.287 115 V C -0.178 175.983 176.094 0.112 0.000 1.020 115 V CA -0.465 61.937 62.300 0.170 0.000 0.850 115 V CB 1.427 33.337 31.823 0.145 0.000 0.987 115 V HN 0.593 nan 8.190 nan 0.000 0.436 116 L N 5.653 126.939 121.223 0.104 0.000 2.257 116 L HA 0.539 4.831 4.340 -0.081 0.000 0.290 116 L C -0.007 176.896 176.870 0.056 0.000 1.044 116 L CA 0.114 55.004 54.840 0.083 0.000 0.810 116 L CB 1.163 43.273 42.059 0.085 0.000 1.193 116 L HN 0.640 nan 8.230 nan 0.000 0.425 117 M N 5.363 124.993 119.600 0.050 0.000 2.055 117 M HA 0.257 4.689 4.480 -0.081 0.000 0.346 117 M C -0.410 175.924 176.300 0.056 0.000 1.074 117 M CA -0.156 55.163 55.300 0.033 0.000 1.009 117 M CB 0.469 33.080 32.600 0.017 0.000 1.423 117 M HN 0.587 nan 8.290 nan 0.000 0.410 118 N N 2.592 121.303 118.700 0.019 0.000 2.514 118 N HA 0.268 4.960 4.740 -0.081 0.000 0.277 118 N C 0.381 175.943 175.510 0.087 0.000 1.126 118 N CA 0.194 53.272 53.050 0.048 0.000 0.978 118 N CB 1.213 39.688 38.487 -0.020 0.000 1.106 118 N HN 0.921 nan 8.380 nan 0.000 0.461 119 G N 1.100 110.077 108.800 0.295 0.000 3.274 119 G HA2 -0.010 3.901 3.960 -0.081 0.000 0.250 119 G HA3 -0.010 3.901 3.960 -0.081 0.000 0.250 119 G C -0.396 174.974 174.900 0.783 0.000 1.024 119 G CA -0.010 45.441 45.100 0.584 0.000 0.840 119 G HN 0.755 nan 8.290 nan 0.000 0.522 120 H N -1.039 118.354 119.070 0.538 0.000 2.823 120 H HA 0.374 4.881 4.556 -0.081 0.000 0.332 120 H C 0.567 176.229 175.328 0.558 0.000 0.980 120 H CA -0.966 55.401 56.048 0.531 0.000 1.286 120 H CB 0.969 30.951 29.762 0.368 0.000 1.541 120 H HN -0.014 nan 8.280 nan 0.000 0.521 121 Y N 3.560 123.962 120.300 0.170 0.000 2.139 121 Y HA -0.296 4.206 4.550 -0.080 0.000 0.282 121 Y C 1.529 177.490 175.900 0.101 0.000 1.179 121 Y CA 2.417 60.640 58.100 0.205 0.000 1.161 121 Y CB 0.299 38.756 38.460 -0.005 0.000 0.970 121 Y HN 0.738 nan 8.280 nan 0.000 0.511 122 E N -0.286 119.957 120.200 0.071 0.000 2.347 122 E HA -0.131 4.170 4.350 -0.081 0.000 0.196 122 E C 1.626 178.488 176.600 0.436 0.000 1.008 122 E CA 0.765 57.337 56.400 0.287 0.000 0.852 122 E CB -0.195 29.714 29.700 0.348 0.000 0.783 122 E HN 0.451 nan 8.360 nan 0.000 0.505 123 N N -0.258 118.700 118.700 0.432 0.000 2.309 123 N HA -0.058 4.634 4.740 -0.081 0.000 0.182 123 N C 1.424 177.098 175.510 0.273 0.000 1.018 123 N CA 0.671 53.984 53.050 0.439 0.000 0.876 123 N CB -0.117 38.599 38.487 0.382 0.000 0.972 123 N HN 0.013 nan 8.380 nan 0.000 0.434 124 S N 0.878 116.646 115.700 0.113 0.000 2.368 124 S HA -0.110 4.312 4.470 -0.081 0.000 0.226 124 S C 1.814 176.372 174.600 -0.070 0.000 1.044 124 S CA 1.090 59.286 58.200 -0.007 0.000 1.062 124 S CB -0.097 63.044 63.200 -0.099 0.000 0.931 124 S HN 0.285 nan 8.310 nan 0.000 0.440 125 M N -0.023 119.456 119.600 -0.202 0.000 2.319 125 M HA 0.122 4.554 4.480 -0.081 0.000 0.265 125 M C 1.562 177.574 176.300 -0.481 0.000 1.068 125 M CA 1.015 56.083 55.300 -0.387 0.000 1.118 125 M CB -1.369 30.902 32.600 -0.548 0.000 1.395 125 M HN 0.300 nan 8.290 nan 0.000 0.435 126 F N 0.084 119.985 119.950 -0.081 0.000 2.293 126 F HA -0.016 4.462 4.527 -0.081 0.000 0.297 126 F C 2.249 178.040 175.800 -0.015 0.000 1.089 126 F CA 0.615 58.576 58.000 -0.065 0.000 1.377 126 F CB -0.704 38.247 39.000 -0.082 0.000 1.051 126 F HN 0.010 nan 8.300 nan 0.000 0.511 127 I N -0.563 120.088 120.570 0.136 0.000 2.179 127 I HA -0.253 3.869 4.170 -0.081 0.000 0.242 127 I C 2.317 178.453 176.117 0.031 0.000 1.088 127 I CA 0.919 62.271 61.300 0.087 0.000 1.357 127 I CB -0.632 37.417 38.000 0.080 0.000 1.051 127 I HN -0.072 nan 8.210 nan 0.000 0.409 128 V N 0.877 120.781 119.914 -0.018 0.000 2.332 128 V HA -0.304 3.767 4.120 -0.081 0.000 0.248 128 V C 2.551 178.622 176.094 -0.038 0.000 1.055 128 V CA 2.290 64.566 62.300 -0.039 0.000 1.038 128 V CB -0.595 31.181 31.823 -0.078 0.000 0.651 128 V HN 0.442 nan 8.190 nan 0.000 0.450 129 E N 0.685 120.855 120.200 -0.049 0.000 2.106 129 E HA -0.098 4.204 4.350 -0.081 0.000 0.192 129 E C 2.193 178.790 176.600 -0.004 0.000 0.984 129 E CA 1.480 57.861 56.400 -0.032 0.000 0.806 129 E CB -0.745 28.937 29.700 -0.031 0.000 0.750 129 E HN 0.474 nan 8.360 nan 0.000 0.458 130 G N 0.695 109.508 108.800 0.022 0.000 2.418 130 G HA2 -0.237 3.675 3.960 -0.081 0.000 0.217 130 G HA3 -0.237 3.675 3.960 -0.081 0.000 0.217 130 G C 1.681 176.573 174.900 -0.014 0.000 1.158 130 G CA 1.015 46.125 45.100 0.017 0.000 0.771 130 G HN 0.328 nan 8.290 nan 0.000 0.545 131 I N 0.695 121.261 120.570 -0.007 0.000 2.179 131 I HA -0.151 3.970 4.170 -0.081 0.000 0.242 131 I C 2.426 178.518 176.117 -0.042 0.000 1.088 131 I CA 1.629 62.919 61.300 -0.017 0.000 1.357 131 I CB -0.200 37.808 38.000 0.013 0.000 1.051 131 I HN 0.145 nan 8.210 nan 0.000 0.409 132 D N 0.802 121.179 120.400 -0.038 0.000 2.117 132 D HA -0.150 4.442 4.640 -0.081 0.000 0.197 132 D C 2.235 178.490 176.300 -0.075 0.000 0.987 132 D CA 1.229 55.198 54.000 -0.051 0.000 0.829 132 D CB -0.007 40.767 40.800 -0.043 0.000 0.961 132 D HN 0.217 nan 8.370 nan 0.000 0.460 133 L N -0.128 121.056 121.223 -0.065 0.000 2.141 133 L HA -0.048 4.244 4.340 -0.081 0.000 0.209 133 L C 2.514 179.314 176.870 -0.118 0.000 1.094 133 L CA 0.990 55.785 54.840 -0.076 0.000 0.763 133 L CB -0.458 41.578 42.059 -0.039 0.000 0.908 133 L HN 0.080 nan 8.230 nan 0.000 0.437 134 A N 0.121 122.869 122.820 -0.121 0.000 1.897 134 A HA -0.081 4.190 4.320 -0.081 0.000 0.215 134 A C 2.230 179.685 177.584 -0.216 0.000 1.181 134 A CA 1.033 52.966 52.037 -0.172 0.000 0.620 134 A CB -0.513 18.370 19.000 -0.195 0.000 0.821 134 A HN 0.330 nan 8.150 nan 0.000 0.443 135 L N -0.891 120.223 121.223 -0.181 0.000 2.141 135 L HA -0.139 4.153 4.340 -0.081 0.000 0.209 135 L C 2.745 179.494 176.870 -0.202 0.000 1.094 135 L CA 1.476 56.220 54.840 -0.160 0.000 0.763 135 L CB -0.476 41.535 42.059 -0.081 0.000 0.908 135 L HN 0.498 nan 8.230 nan 0.000 0.437 136 R N 0.799 121.150 120.500 -0.247 0.000 2.083 136 R HA -0.205 4.087 4.340 -0.081 0.000 0.237 136 R C 2.024 177.871 176.300 -0.756 0.000 1.137 136 R CA 1.818 57.670 56.100 -0.413 0.000 0.951 136 R CB -0.090 30.007 30.300 -0.338 0.000 0.851 136 R HN 0.404 nan 8.270 nan 0.000 0.434 137 E N 0.373 120.250 120.200 -0.540 0.000 2.106 137 E HA -0.157 4.144 4.350 -0.081 0.000 0.192 137 E C 2.130 178.592 176.600 -0.229 0.000 0.984 137 E CA 1.210 57.358 56.400 -0.422 0.000 0.806 137 E CB -0.050 29.563 29.700 -0.145 0.000 0.750 137 E HN 0.363 nan 8.360 nan 0.000 0.458 138 L N 0.497 121.600 121.223 -0.200 0.000 2.046 138 L HA -0.177 4.115 4.340 -0.081 0.000 0.208 138 L C 2.704 179.534 176.870 -0.066 0.000 1.077 138 L CA 1.090 55.865 54.840 -0.108 0.000 0.747 138 L CB -0.309 41.681 42.059 -0.115 0.000 0.896 138 L HN 0.051 nan 8.230 nan 0.000 0.432 139 R N -0.931 119.493 120.500 -0.126 0.000 2.120 139 R HA -0.193 4.099 4.340 -0.081 0.000 0.234 139 R C 2.342 178.670 176.300 0.046 0.000 1.123 139 R CA 1.265 57.331 56.100 -0.057 0.000 0.975 139 R CB -0.140 30.105 30.300 -0.091 0.000 0.866 139 R HN 0.220 nan 8.270 nan 0.000 0.446 140 Y N -0.358 119.938 120.300 -0.006 0.000 2.256 140 Y HA -0.082 4.419 4.550 -0.081 0.000 0.288 140 Y C 1.979 177.878 175.900 -0.002 0.000 1.155 140 Y CA 0.839 58.936 58.100 -0.005 0.000 1.203 140 Y CB -0.460 37.994 38.460 -0.010 0.000 0.980 140 Y HN 0.158 nan 8.280 nan 0.000 0.530 141 A N -1.024 121.886 122.820 0.151 0.000 2.415 141 A HA 0.512 4.784 4.320 -0.081 0.000 0.248 141 A C 1.887 179.509 177.584 0.062 0.000 1.299 141 A CA 0.546 52.636 52.037 0.088 0.000 0.899 141 A CB -0.903 18.137 19.000 0.066 0.000 0.997 141 A HN 0.544 nan 8.150 nan 0.000 0.506 142 G N -0.509 108.329 108.800 0.064 0.000 2.143 142 G HA2 -0.227 3.684 3.960 -0.081 0.000 0.249 142 G HA3 -0.227 3.684 3.960 -0.081 0.000 0.249 142 G C 0.058 174.984 174.900 0.043 0.000 0.981 142 G CA 0.348 45.478 45.100 0.049 0.000 0.665 142 G HN 0.512 nan 8.290 nan 0.000 0.528 143 I N 0.586 121.181 120.570 0.041 0.000 2.297 143 I HA 0.315 4.436 4.170 -0.081 0.000 0.291 143 I C 1.078 177.225 176.117 0.050 0.000 1.033 143 I CA -0.101 61.229 61.300 0.050 0.000 1.253 143 I CB 1.416 39.449 38.000 0.055 0.000 1.396 143 I HN 0.128 nan 8.210 nan 0.000 0.476 144 Q N 3.182 123.017 119.800 0.058 0.000 2.149 144 Q HA 0.021 4.312 4.340 -0.081 0.000 0.221 144 Q C 0.206 176.253 176.000 0.078 0.000 0.807 144 Q CA -0.044 55.794 55.803 0.059 0.000 1.000 144 Q CB 0.686 29.448 28.738 0.040 0.000 1.157 144 Q HN 0.728 nan 8.270 nan 0.000 0.487 145 D N -0.601 119.854 120.400 0.092 0.000 2.368 145 D HA -0.025 4.567 4.640 -0.081 0.000 0.218 145 D C -0.145 176.211 176.300 0.093 0.000 1.112 145 D CA -0.397 53.649 54.000 0.078 0.000 0.834 145 D CB -0.191 40.636 40.800 0.045 0.000 0.953 145 D HN -0.023 nan 8.370 nan 0.000 0.505 146 F N 2.078 122.038 119.950 0.017 0.000 2.445 146 F HA 0.304 4.782 4.527 -0.081 0.000 0.359 146 F C 0.396 176.227 175.800 0.051 0.000 1.101 146 F CA -0.432 57.579 58.000 0.019 0.000 1.177 146 F CB 0.793 39.794 39.000 0.001 0.000 1.110 146 F HN -0.281 nan 8.300 nan 0.000 0.522 147 K N 5.273 125.689 120.400 0.026 0.000 2.345 147 K HA 0.688 4.960 4.320 -0.081 0.000 0.255 147 K C -1.950 174.817 176.600 0.278 0.000 0.934 147 K CA -0.711 55.697 56.287 0.201 0.000 0.801 147 K CB 1.632 34.292 32.500 0.266 0.000 1.137 147 K HN 0.467 nan 8.250 nan 0.000 0.424 148 V N 4.027 124.121 119.914 0.300 0.000 2.540 148 V HA 0.400 4.471 4.120 -0.081 0.000 0.302 148 V C -0.673 175.538 176.094 0.194 0.000 1.035 148 V CA -0.957 61.520 62.300 0.295 0.000 0.873 148 V CB 1.788 33.763 31.823 0.254 0.000 0.992 148 V HN 0.534 nan 8.190 nan 0.000 0.428 149 V N 5.085 125.119 119.914 0.201 0.000 2.417 149 V HA 0.577 4.649 4.120 -0.081 0.000 0.291 149 V C -0.290 175.859 176.094 0.090 0.000 1.024 149 V CA -0.566 61.779 62.300 0.075 0.000 0.861 149 V CB 1.898 33.720 31.823 -0.002 0.000 0.985 149 V HN 0.627 nan 8.190 nan 0.000 0.436 150 V N 7.691 127.636 119.914 0.051 0.000 2.604 150 V HA 0.869 4.940 4.120 -0.081 0.000 0.305 150 V C -1.122 174.981 176.094 0.016 0.000 1.043 150 V CA -0.419 61.904 62.300 0.039 0.000 0.888 150 V CB 1.741 33.581 31.823 0.029 0.000 0.995 150 V HN 0.859 nan 8.190 nan 0.000 0.429 151 L N 3.653 124.877 121.223 0.003 0.000 2.582 151 L HA 0.804 5.096 4.340 -0.081 0.000 0.257 151 L C -0.673 176.112 176.870 -0.141 0.000 0.974 151 L CA -0.405 54.425 54.840 -0.017 0.000 0.851 151 L CB 1.984 44.135 42.059 0.153 0.000 1.424 151 L HN 0.391 nan 8.230 nan 0.000 0.412 152 S N 0.459 115.952 115.700 -0.344 0.000 2.442 152 S HA 0.345 4.766 4.470 -0.081 0.000 0.297 152 S C 0.430 174.523 174.600 -0.846 0.000 1.131 152 S CA -0.301 57.402 58.200 -0.828 0.000 1.092 152 S CB 0.698 63.078 63.200 -1.366 0.000 0.998 152 S HN 0.820 nan 8.310 nan 0.000 0.478 153 Y N 1.537 121.441 120.300 -0.660 0.000 2.274 153 Y HA -0.147 4.355 4.550 -0.080 0.000 0.290 153 Y C 1.727 177.549 175.900 -0.130 0.000 1.145 153 Y CA 1.186 59.136 58.100 -0.250 0.000 1.203 153 Y CB -0.859 37.539 38.460 -0.104 0.000 0.984 153 Y HN 0.832 nan 8.280 nan 0.000 0.533 154 W N 1.227 122.063 121.300 -0.773 0.000 2.421 154 W HA -0.033 4.580 4.660 -0.079 0.000 0.270 154 W C 0.984 176.943 176.519 -0.933 0.000 1.233 154 W CA 0.801 57.490 57.345 -1.093 0.000 1.226 154 W CB -0.965 27.206 29.460 -2.148 0.000 1.121 154 W HN -0.034 nan 8.180 nan 0.000 0.579 155 D N 0.569 120.651 120.400 -0.530 0.000 2.310 155 D HA -0.135 4.457 4.640 -0.081 0.000 0.212 155 D C 1.385 177.608 176.300 -0.129 0.000 0.965 155 D CA 1.016 54.881 54.000 -0.225 0.000 0.879 155 D CB -0.599 40.049 40.800 -0.254 0.000 0.921 155 D HN 0.241 nan 8.370 nan 0.000 0.510 156 F N 0.286 120.191 119.950 -0.075 0.000 2.710 156 F HA 0.004 4.484 4.527 -0.079 0.000 0.298 156 F C 1.145 177.002 175.800 0.094 0.000 1.137 156 F CA 0.139 58.150 58.000 0.019 0.000 1.444 156 F CB 0.206 39.222 39.000 0.026 0.000 1.111 156 F HN -0.287 nan 8.300 nan 0.000 0.580 157 V N 1.470 121.560 119.914 0.294 0.000 2.276 157 V HA 0.054 4.126 4.120 -0.081 0.000 0.249 157 V C 0.734 176.979 176.094 0.251 0.000 1.160 157 V CA 0.315 62.819 62.300 0.341 0.000 1.042 157 V CB 0.078 32.227 31.823 0.543 0.000 1.224 157 V HN 0.267 nan 8.190 nan 0.000 0.496 158 K N 1.329 121.806 120.400 0.129 0.000 2.436 158 K HA 0.137 4.409 4.320 -0.081 0.000 0.198 158 K C 0.486 177.086 176.600 -0.001 0.000 1.174 158 K CA -0.240 56.062 56.287 0.024 0.000 0.951 158 K CB 0.555 33.053 32.500 -0.004 0.000 1.040 158 K HN 0.620 nan 8.250 nan 0.000 0.536 159 D N 1.986 122.412 120.400 0.043 0.000 2.401 159 D HA 0.007 4.599 4.640 -0.081 0.000 0.254 159 D C -1.815 174.497 176.300 0.020 0.000 1.192 159 D CA -1.620 52.400 54.000 0.033 0.000 0.885 159 D CB 1.303 42.137 40.800 0.057 0.000 1.147 159 D HN -0.157 nan 8.370 nan 0.000 0.478 160 P HA -0.253 nan 4.420 nan 0.000 0.216 160 P C 0.847 178.162 177.300 0.024 0.000 1.154 160 P CA 1.763 64.861 63.100 -0.003 0.000 0.865 160 P CB 0.088 31.786 31.700 -0.002 0.000 0.789 161 A N -0.965 121.875 122.820 0.035 0.000 1.898 161 A HA -0.139 4.133 4.320 -0.081 0.000 0.216 161 A C 2.343 179.968 177.584 0.068 0.000 1.181 161 A CA 1.719 53.783 52.037 0.046 0.000 0.620 161 A CB -1.599 17.425 19.000 0.040 0.000 0.819 161 A HN 0.042 nan 8.150 nan 0.000 0.442 162 V N 0.599 120.561 119.914 0.081 0.000 2.295 162 V HA -0.241 3.831 4.120 -0.081 0.000 0.246 162 V C 2.417 178.607 176.094 0.159 0.000 1.049 162 V CA 1.698 64.069 62.300 0.118 0.000 1.024 162 V CB -0.636 31.269 31.823 0.137 0.000 0.648 162 V HN 0.515 nan 8.190 nan 0.000 0.447 163 I N 0.085 120.738 120.570 0.138 0.000 2.286 163 I HA -0.235 3.887 4.170 -0.081 0.000 0.248 163 I C 2.546 178.805 176.117 0.237 0.000 1.115 163 I CA 1.634 63.041 61.300 0.180 0.000 1.392 163 I CB -0.977 37.003 38.000 -0.033 0.000 1.065 163 I HN 0.403 nan 8.210 nan 0.000 0.418 164 Q N 1.176 121.060 119.800 0.140 0.000 2.226 164 Q HA -0.196 4.096 4.340 -0.081 0.000 0.204 164 Q C 2.129 178.200 176.000 0.118 0.000 0.975 164 Q CA 1.524 57.401 55.803 0.124 0.000 0.866 164 Q CB -0.116 28.667 28.738 0.074 0.000 0.915 164 Q HN 0.540 nan 8.270 nan 0.000 0.440 165 Q N -0.580 119.288 119.800 0.112 0.000 2.079 165 Q HA -0.076 4.215 4.340 -0.081 0.000 0.200 165 Q C 1.885 177.909 176.000 0.041 0.000 0.974 165 Q CA 1.502 57.348 55.803 0.073 0.000 0.840 165 Q CB -0.042 28.738 28.738 0.071 0.000 0.898 165 Q HN 0.433 nan 8.270 nan 0.000 0.430 166 L N -1.772 119.482 121.223 0.052 0.000 2.446 166 L HA 0.085 4.376 4.340 -0.081 0.000 0.219 166 L C 0.165 176.783 176.870 -0.420 0.000 1.116 166 L CA 0.290 55.024 54.840 -0.176 0.000 0.844 166 L CB 0.098 42.030 42.059 -0.212 0.000 0.970 166 L HN 0.083 nan 8.230 nan 0.000 0.457 167 Y N 0.488 120.836 120.300 0.081 0.000 2.748 167 Y HA 0.311 4.813 4.550 -0.081 0.000 0.359 167 Y C -1.653 174.270 175.900 0.038 0.000 1.030 167 Y CA -1.977 56.160 58.100 0.062 0.000 1.169 167 Y CB 0.387 38.908 38.460 0.101 0.000 1.127 167 Y HN -0.123 nan 8.280 nan 0.000 0.644 168 P HA -0.161 nan 4.420 nan 0.000 0.215 168 P C 0.550 177.890 177.300 0.065 0.000 1.157 168 P CA 1.559 64.698 63.100 0.065 0.000 0.863 168 P CB 0.563 32.278 31.700 0.024 0.000 0.787 169 E N -0.805 119.432 120.200 0.062 0.000 2.479 169 E HA 0.365 4.667 4.350 -0.081 0.000 0.193 169 E C 0.626 177.256 176.600 0.050 0.000 1.049 169 E CA 0.156 56.581 56.400 0.042 0.000 0.870 169 E CB -0.017 29.695 29.700 0.019 0.000 0.944 169 E HN 0.275 nan 8.360 nan 0.000 0.492 170 G N 0.680 109.539 108.800 0.097 0.000 2.375 170 G HA2 -0.121 3.790 3.960 -0.081 0.000 0.663 170 G HA3 -0.121 3.790 3.960 -0.081 0.000 0.663 170 G C -1.495 173.457 174.900 0.088 0.000 1.391 170 G CA -1.122 44.027 45.100 0.081 0.000 0.949 170 G HN 0.089 nan 8.290 nan 0.000 0.646 171 F N 1.844 121.674 119.950 -0.200 0.000 2.421 171 F HA 0.649 5.128 4.527 -0.081 0.000 0.358 171 F C 1.183 176.759 175.800 -0.373 0.000 1.115 171 F CA -1.093 56.597 58.000 -0.517 0.000 1.160 171 F CB 0.656 39.260 39.000 -0.660 0.000 1.123 171 F HN 0.332 nan 8.300 nan 0.000 0.508 172 L N 5.545 126.243 121.223 -0.875 0.000 2.585 172 L HA 0.440 4.731 4.340 -0.081 0.000 0.226 172 L C 0.783 177.139 176.870 -0.857 0.000 1.113 172 L CA 0.338 54.796 54.840 -0.637 0.000 0.876 172 L CB -0.588 41.267 42.059 -0.340 0.000 1.072 172 L HN 0.906 nan 8.230 nan 0.000 0.468 173 G N -2.041 105.753 108.800 -1.677 0.000 2.402 173 G HA2 -0.141 3.771 3.960 -0.081 0.000 0.666 173 G HA3 -0.141 3.771 3.960 -0.081 0.000 0.666 173 G C -0.725 173.625 174.900 -0.918 0.000 1.402 173 G CA -0.769 43.575 45.100 -1.260 0.000 0.920 173 G HN 0.121 nan 8.290 nan 0.000 0.651 174 W N 0.201 121.328 121.300 -0.289 0.000 2.519 174 W HA 0.034 4.647 4.660 -0.078 0.000 0.266 174 W C 2.430 178.663 176.519 -0.476 0.000 1.253 174 W CA 0.949 58.100 57.345 -0.325 0.000 1.274 174 W CB 0.166 29.508 29.460 -0.196 0.000 1.114 174 W HN 0.805 nan 8.180 nan 0.000 0.596 175 D N 1.361 121.580 120.400 -0.301 0.000 2.123 175 D HA -0.249 4.343 4.640 -0.081 0.000 0.196 175 D C 1.632 177.700 176.300 -0.387 0.000 0.992 175 D CA 1.781 55.366 54.000 -0.692 0.000 0.833 175 D CB -1.382 39.060 40.800 -0.597 0.000 0.954 175 D HN 0.401 nan 8.370 nan 0.000 0.455 176 I N -2.755 117.673 120.570 -0.236 0.000 3.684 176 I HA 0.167 4.288 4.170 -0.081 0.000 0.304 176 I C 0.462 176.560 176.117 -0.031 0.000 1.278 176 I CA 0.008 61.252 61.300 -0.093 0.000 1.272 176 I CB -0.128 37.839 38.000 -0.055 0.000 1.029 176 I HN -0.330 nan 8.210 nan 0.000 0.458 177 E N 2.371 122.540 120.200 -0.053 0.000 2.515 177 E HA 0.028 4.329 4.350 -0.081 0.000 0.315 177 E C -0.788 175.879 176.600 0.113 0.000 1.523 177 E CA 0.058 56.507 56.400 0.081 0.000 1.704 177 E CB -0.630 29.176 29.700 0.176 0.000 1.395 177 E HN 0.512 nan 8.360 nan 0.000 0.490 178 H N -0.561 118.521 119.070 0.019 0.000 2.623 178 H HA 0.369 4.877 4.556 -0.081 0.000 0.299 178 H C 1.054 176.450 175.328 0.113 0.000 1.052 178 H CA 0.468 56.538 56.048 0.036 0.000 1.231 178 H CB 0.575 30.297 29.762 -0.067 0.000 1.389 178 H HN 0.405 nan 8.280 nan 0.000 0.469 179 G N 3.258 111.974 108.800 -0.140 0.000 2.153 179 G HA2 -0.244 3.667 3.960 -0.081 0.000 0.252 179 G HA3 -0.244 3.667 3.960 -0.081 0.000 0.252 179 G C 0.650 175.658 174.900 0.180 0.000 0.994 179 G CA 0.458 45.562 45.100 0.007 0.000 0.698 179 G HN 1.022 nan 8.290 nan 0.000 0.521 180 G N -1.274 107.620 108.800 0.157 0.000 2.773 180 G HA2 0.538 4.449 3.960 -0.081 0.000 0.186 180 G HA3 0.538 4.449 3.960 -0.081 0.000 0.186 180 G C 1.280 176.252 174.900 0.119 0.000 1.411 180 G CA 0.521 45.689 45.100 0.114 0.000 1.054 180 G HN 0.648 nan 8.290 nan 0.000 0.579 181 V N -0.276 119.680 119.914 0.071 0.000 2.407 181 V HA -0.097 3.974 4.120 -0.081 0.000 0.248 181 V C 2.263 178.435 176.094 0.129 0.000 1.055 181 V CA 2.000 64.311 62.300 0.017 0.000 1.049 181 V CB -0.768 30.969 31.823 -0.143 0.000 0.662 181 V HN 0.508 nan 8.190 nan 0.000 0.455 182 F N 1.114 121.149 119.950 0.141 0.000 2.060 182 F HA -0.147 4.332 4.527 -0.081 0.000 0.295 182 F C 2.490 178.437 175.800 0.245 0.000 1.120 182 F CA 2.139 60.302 58.000 0.271 0.000 1.205 182 F CB -0.121 39.182 39.000 0.504 0.000 0.986 182 F HN 0.128 nan 8.300 nan 0.000 0.470 183 E N -0.638 119.783 120.200 0.368 0.000 2.072 183 E HA -0.150 4.152 4.350 -0.081 0.000 0.191 183 E C 2.074 178.745 176.600 0.118 0.000 0.985 183 E CA 1.675 58.221 56.400 0.244 0.000 0.801 183 E CB -0.263 29.631 29.700 0.324 0.000 0.750 183 E HN 0.393 nan 8.360 nan 0.000 0.452 184 T N 0.512 115.151 114.554 0.142 0.000 2.821 184 T HA -0.091 4.210 4.350 -0.081 0.000 0.267 184 T C 2.114 176.841 174.700 0.045 0.000 1.046 184 T CA 1.120 63.294 62.100 0.124 0.000 1.139 184 T CB -0.090 68.861 68.868 0.137 0.000 0.871 184 T HN 0.023 nan 8.240 nan 0.000 0.454 185 S N 1.366 117.068 115.700 0.004 0.000 2.368 185 S HA 0.065 4.487 4.470 -0.081 0.000 0.224 185 S C 2.021 176.587 174.600 -0.056 0.000 1.029 185 S CA 0.769 58.949 58.200 -0.034 0.000 0.988 185 S CB -0.454 62.718 63.200 -0.047 0.000 0.838 185 S HN 0.334 nan 8.310 nan 0.000 0.462 186 L N 0.877 122.042 121.223 -0.097 0.000 2.083 186 L HA -0.100 4.192 4.340 -0.081 0.000 0.209 186 L C 2.492 179.337 176.870 -0.041 0.000 1.083 186 L CA 0.933 55.715 54.840 -0.098 0.000 0.752 186 L CB -0.362 41.618 42.059 -0.132 0.000 0.899 186 L HN 0.339 nan 8.230 nan 0.000 0.433 187 M N -0.963 118.646 119.600 0.015 0.000 2.254 187 M HA -0.137 4.295 4.480 -0.081 0.000 0.265 187 M C 2.271 178.593 176.300 0.037 0.000 1.066 187 M CA 1.491 56.833 55.300 0.070 0.000 1.123 187 M CB -0.660 31.996 32.600 0.094 0.000 1.388 187 M HN 0.270 nan 8.290 nan 0.000 0.425 188 L N -0.381 120.849 121.223 0.011 0.000 2.141 188 L HA -0.124 4.167 4.340 -0.081 0.000 0.209 188 L C 2.671 179.518 176.870 -0.039 0.000 1.094 188 L CA 0.974 55.812 54.840 -0.003 0.000 0.763 188 L CB -0.726 41.329 42.059 -0.006 0.000 0.908 188 L HN 0.238 nan 8.230 nan 0.000 0.437 189 A N -0.358 122.424 122.820 -0.064 0.000 1.929 189 A HA -0.055 4.217 4.320 -0.081 0.000 0.216 189 A C 2.140 179.624 177.584 -0.167 0.000 1.176 189 A CA 1.277 53.257 52.037 -0.095 0.000 0.628 189 A CB -0.268 18.678 19.000 -0.090 0.000 0.816 189 A HN 0.363 nan 8.150 nan 0.000 0.444 190 L N -3.349 117.721 121.223 -0.254 0.000 2.388 190 L HA 0.166 4.457 4.340 -0.081 0.000 0.209 190 L C -0.010 176.350 176.870 -0.850 0.000 1.061 190 L CA 0.428 54.913 54.840 -0.591 0.000 0.834 190 L CB 0.354 41.976 42.059 -0.728 0.000 1.029 190 L HN 0.407 nan 8.230 nan 0.000 0.473 191 Y N -0.918 119.370 120.300 -0.019 0.000 2.512 191 Y HA 0.273 4.774 4.550 -0.082 0.000 0.326 191 Y C -1.863 174.030 175.900 -0.011 0.000 1.008 191 Y CA -2.383 55.707 58.100 -0.017 0.000 1.139 191 Y CB -0.163 38.282 38.460 -0.024 0.000 1.137 191 Y HN -0.080 nan 8.280 nan 0.000 0.630 192 P HA -0.146 nan 4.420 nan 0.000 0.219 192 P C 0.627 177.963 177.300 0.060 0.000 1.146 192 P CA 1.530 64.659 63.100 0.049 0.000 0.808 192 P CB 0.577 32.287 31.700 0.016 0.000 0.779 193 D N -0.514 119.927 120.400 0.068 0.000 2.310 193 D HA -0.017 4.574 4.640 -0.081 0.000 0.212 193 D C 1.720 178.049 176.300 0.048 0.000 0.965 193 D CA 0.695 54.726 54.000 0.052 0.000 0.879 193 D CB -0.312 40.516 40.800 0.046 0.000 0.921 193 D HN 0.285 nan 8.370 nan 0.000 0.510 194 L N -0.011 121.250 121.223 0.063 0.000 2.607 194 L HA 0.144 4.436 4.340 -0.081 0.000 0.228 194 L C 0.071 176.969 176.870 0.046 0.000 1.123 194 L CA -0.017 54.845 54.840 0.038 0.000 0.890 194 L CB 0.623 42.692 42.059 0.018 0.000 1.103 194 L HN -0.241 nan 8.230 nan 0.000 0.468 195 V N -0.726 119.229 119.914 0.070 0.000 2.555 195 V HA 0.357 4.429 4.120 -0.081 0.000 0.302 195 V C -0.965 175.183 176.094 0.090 0.000 1.038 195 V CA -0.620 61.740 62.300 0.100 0.000 0.887 195 V CB 2.414 34.305 31.823 0.113 0.000 0.991 195 V HN -0.067 nan 8.190 nan 0.000 0.434 196 D N 3.104 123.575 120.400 0.119 0.000 2.408 196 D HA 0.294 4.886 4.640 -0.081 0.000 0.261 196 D C 0.402 176.762 176.300 0.099 0.000 1.190 196 D CA -0.462 53.593 54.000 0.091 0.000 0.910 196 D CB 1.669 42.518 40.800 0.081 0.000 1.097 196 D HN 0.303 nan 8.370 nan 0.000 0.522 197 L N 2.684 123.934 121.223 0.045 0.000 2.265 197 L HA -0.033 4.258 4.340 -0.081 0.000 0.215 197 L C 1.308 178.166 176.870 -0.019 0.000 1.117 197 L CA 1.437 56.265 54.840 -0.020 0.000 0.782 197 L CB -0.044 41.991 42.059 -0.040 0.000 0.914 197 L HN 0.345 nan 8.230 nan 0.000 0.441 198 D N -0.784 119.625 120.400 0.014 0.000 2.312 198 D HA -0.098 4.494 4.640 -0.081 0.000 0.211 198 D C 1.962 178.287 176.300 0.041 0.000 0.964 198 D CA 0.681 54.691 54.000 0.018 0.000 0.877 198 D CB 0.026 40.839 40.800 0.022 0.000 0.924 198 D HN 0.378 nan 8.370 nan 0.000 0.515 199 R N 0.173 120.720 120.500 0.078 0.000 2.297 199 R HA 0.112 4.403 4.340 -0.081 0.000 0.197 199 R C 0.360 176.747 176.300 0.145 0.000 0.943 199 R CA -0.111 56.068 56.100 0.132 0.000 1.038 199 R CB 0.549 30.954 30.300 0.175 0.000 0.957 199 R HN -0.027 nan 8.270 nan 0.000 0.484 200 V N 2.371 122.316 119.914 0.051 0.000 2.557 200 V HA -0.060 4.011 4.120 -0.081 0.000 0.301 200 V C 0.457 176.544 176.094 -0.012 0.000 1.026 200 V CA 0.462 62.740 62.300 -0.036 0.000 1.137 200 V CB 1.130 32.816 31.823 -0.228 0.000 0.917 200 V HN -0.052 nan 8.190 nan 0.000 0.484 201 V N 4.992 124.901 119.914 -0.007 0.000 2.339 201 V HA 0.137 4.209 4.120 -0.081 0.000 0.261 201 V C 0.300 176.391 176.094 -0.005 0.000 1.058 201 V CA -0.490 61.801 62.300 -0.015 0.000 0.897 201 V CB 1.119 32.894 31.823 -0.079 0.000 1.052 201 V HN 0.925 nan 8.190 nan 0.000 0.480 202 D N 4.871 125.245 120.400 -0.044 0.000 2.346 202 D HA 0.259 4.851 4.640 -0.081 0.000 0.260 202 D C -0.027 176.249 176.300 -0.041 0.000 1.252 202 D CA 0.234 54.173 54.000 -0.102 0.000 0.895 202 D CB 0.158 40.911 40.800 -0.078 0.000 1.097 202 D HN 0.831 nan 8.370 nan 0.000 0.489 203 H N 0.661 119.704 119.070 -0.044 0.000 2.894 203 H HA 0.742 5.250 4.556 -0.081 0.000 0.368 203 H C -2.729 172.572 175.328 -0.045 0.000 1.181 203 H CA -2.293 53.729 56.048 -0.043 0.000 1.146 203 H CB 0.168 29.904 29.762 -0.043 0.000 1.839 203 H HN 0.070 nan 8.280 nan 0.000 0.557 204 P HA 0.191 nan 4.420 nan 0.000 0.272 204 P C -2.569 174.788 177.300 0.094 0.000 1.223 204 P CA -1.308 61.815 63.100 0.037 0.000 0.784 204 P CB -0.201 31.507 31.700 0.013 0.000 0.923 205 P HA 0.033 nan 4.420 nan 0.000 0.262 205 P C -0.381 176.904 177.300 -0.026 0.000 1.182 205 P CA 0.411 63.514 63.100 0.005 0.000 0.761 205 P CB 0.047 31.721 31.700 -0.043 0.000 0.795 206 A N 3.530 126.333 122.820 -0.028 0.000 2.511 206 A HA 0.455 4.727 4.320 -0.081 0.000 0.242 206 A C 0.691 178.038 177.584 -0.395 0.000 1.069 206 A CA 0.382 52.271 52.037 -0.247 0.000 0.763 206 A CB -0.421 18.444 19.000 -0.225 0.000 1.001 206 A HN 0.602 nan 8.150 nan 0.000 0.498 207 T N -0.763 113.431 114.554 -0.600 0.000 2.924 207 T HA 0.822 5.124 4.350 -0.081 0.000 0.291 207 T C -0.640 173.537 174.700 -0.872 0.000 1.045 207 T CA -0.560 61.228 62.100 -0.520 0.000 1.015 207 T CB 1.111 69.827 68.868 -0.252 0.000 1.103 207 T HN 0.420 nan 8.240 nan 0.000 0.496 208 F N 0.469 120.347 119.950 -0.120 0.000 2.631 208 F HA 0.619 5.097 4.527 -0.081 0.000 0.308 208 F C -2.133 173.549 175.800 -0.197 0.000 1.097 208 F CA -1.842 56.057 58.000 -0.168 0.000 0.952 208 F CB 1.413 40.308 39.000 -0.174 0.000 1.307 208 F HN 0.540 nan 8.300 nan 0.000 0.450 209 P HA 0.226 nan 4.420 nan 0.000 0.274 209 P C -2.492 174.673 177.300 -0.224 0.000 1.256 209 P CA -1.356 61.606 63.100 -0.230 0.000 0.795 209 P CB 0.170 31.569 31.700 -0.503 0.000 1.038 210 P HA 0.122 nan 4.420 nan 0.000 0.243 210 P C -0.917 176.462 177.300 0.132 0.000 1.668 210 P CA 0.157 63.274 63.100 0.029 0.000 0.898 210 P CB -0.845 30.904 31.700 0.082 0.000 1.637 211 Y N -3.198 117.112 120.300 0.017 0.000 2.705 211 Y HA 0.717 5.219 4.550 -0.081 0.000 0.332 211 Y C -1.127 174.757 175.900 -0.028 0.000 1.221 211 Y CA -1.474 56.630 58.100 0.007 0.000 1.059 211 Y CB 0.568 39.035 38.460 0.012 0.000 1.298 211 Y HN -0.308 nan 8.280 nan 0.000 0.459 212 D N 0.675 121.175 120.400 0.167 0.000 2.433 212 D HA 0.618 5.210 4.640 -0.081 0.000 0.236 212 D C -1.343 174.950 176.300 -0.011 0.000 1.026 212 D CA -0.426 53.548 54.000 -0.044 0.000 0.884 212 D CB 3.097 43.854 40.800 -0.071 0.000 1.384 212 D HN 0.446 nan 8.370 nan 0.000 0.477 213 V N 2.094 121.838 119.914 -0.284 0.000 2.588 213 V HA 0.510 4.582 4.120 -0.081 0.000 0.304 213 V C -0.918 174.842 176.094 -0.557 0.000 1.042 213 V CA -0.668 61.510 62.300 -0.204 0.000 0.877 213 V CB 1.455 33.252 31.823 -0.043 0.000 0.996 213 V HN 0.375 nan 8.190 nan 0.000 0.425 214 F N 2.971 122.943 119.950 0.037 0.000 2.556 214 F HA 0.700 5.178 4.527 -0.081 0.000 0.314 214 F C -1.822 173.985 175.800 0.012 0.000 1.106 214 F CA -2.088 55.923 58.000 0.018 0.000 0.911 214 F CB 1.105 40.123 39.000 0.029 0.000 1.190 214 F HN 0.354 nan 8.300 nan 0.000 0.448 215 P HA 0.121 nan 4.420 nan 0.000 0.267 215 P C -0.622 176.676 177.300 -0.003 0.000 1.200 215 P CA -0.400 62.781 63.100 0.135 0.000 0.772 215 P CB 0.664 32.401 31.700 0.062 0.000 0.855 216 V N 2.045 121.932 119.914 -0.045 0.000 2.599 216 V HA -0.023 4.049 4.120 -0.081 0.000 0.300 216 V C 0.059 176.000 176.094 -0.256 0.000 1.034 216 V CA 0.066 62.233 62.300 -0.221 0.000 1.115 216 V CB 0.317 32.014 31.823 -0.210 0.000 0.934 216 V HN 0.549 nan 8.190 nan 0.000 0.485 217 D N 7.962 128.222 120.400 -0.233 0.000 2.347 217 D HA 0.389 4.981 4.640 -0.081 0.000 0.235 217 D C -1.626 174.531 176.300 -0.238 0.000 1.149 217 D CA -2.192 51.695 54.000 -0.189 0.000 0.850 217 D CB 1.884 42.622 40.800 -0.104 0.000 1.061 217 D HN 0.364 nan 8.370 nan 0.000 0.487 218 P HA -0.112 nan 4.420 nan 0.000 0.219 218 P C 0.922 178.199 177.300 -0.038 0.000 1.146 218 P CA 1.017 63.981 63.100 -0.227 0.000 0.808 218 P CB 0.202 31.826 31.700 -0.126 0.000 0.779 219 A N 0.040 122.832 122.820 -0.046 0.000 2.067 219 A HA -0.158 4.113 4.320 -0.081 0.000 0.219 219 A C 1.982 179.561 177.584 -0.007 0.000 1.158 219 A CA 1.063 53.089 52.037 -0.019 0.000 0.661 219 A CB -0.806 18.178 19.000 -0.027 0.000 0.801 219 A HN 0.184 nan 8.150 nan 0.000 0.452 220 R N -0.537 119.968 120.500 0.008 0.000 2.310 220 R HA 0.080 4.372 4.340 -0.081 0.000 0.202 220 R C -0.357 176.017 176.300 0.123 0.000 0.933 220 R CA 0.355 56.478 56.100 0.040 0.000 1.054 220 R CB -0.088 30.258 30.300 0.077 0.000 0.985 220 R HN 0.276 nan 8.270 nan 0.000 0.489 221 T N 2.784 117.428 114.554 0.149 0.000 2.829 221 T HA 0.297 4.599 4.350 -0.081 0.000 0.282 221 T C -2.461 172.290 174.700 0.085 0.000 0.990 221 T CA -1.667 60.557 62.100 0.207 0.000 1.028 221 T CB 2.003 71.100 68.868 0.382 0.000 0.951 221 T HN -0.138 nan 8.240 nan 0.000 0.460 222 P HA 0.119 nan 4.420 nan 0.000 0.265 222 P C 0.516 177.801 177.300 -0.024 0.000 1.187 222 P CA -0.081 62.899 63.100 -0.201 0.000 0.766 222 P CB 0.385 31.690 31.700 -0.658 0.000 0.820 223 A N 6.042 128.854 122.820 -0.013 0.000 1.917 223 A HA -0.151 4.120 4.320 -0.081 0.000 0.219 223 A C -0.384 177.318 177.584 0.198 0.000 1.182 223 A CA 1.779 53.880 52.037 0.106 0.000 0.633 223 A CB -2.399 16.641 19.000 0.066 0.000 0.819 223 A HN 0.516 nan 8.150 nan 0.000 0.448 224 P HA 0.115 nan 4.420 nan 0.000 0.226 224 P C 1.060 178.408 177.300 0.080 0.000 1.153 224 P CA 1.496 64.588 63.100 -0.013 0.000 0.777 224 P CB -0.003 31.531 31.700 -0.277 0.000 0.794 225 G N -1.662 107.159 108.800 0.034 0.000 2.213 225 G HA2 -0.214 3.698 3.960 -0.081 0.000 0.226 225 G HA3 -0.214 3.698 3.960 -0.081 0.000 0.226 225 G C 0.439 175.302 174.900 -0.061 0.000 0.992 225 G CA 0.236 45.170 45.100 -0.278 0.000 0.632 225 G HN 0.531 nan 8.290 nan 0.000 0.511 226 T N -0.332 114.267 114.554 0.074 0.000 2.899 226 T HA 0.673 4.974 4.350 -0.081 0.000 0.295 226 T C 1.496 176.358 174.700 0.269 0.000 1.033 226 T CA -0.047 62.172 62.100 0.198 0.000 1.084 226 T CB 1.760 70.798 68.868 0.283 0.000 0.979 226 T HN 0.249 nan 8.240 nan 0.000 0.532 227 L N 0.840 122.225 121.223 0.269 0.000 2.556 227 L HA 0.230 4.522 4.340 -0.081 0.000 0.226 227 L C 1.011 178.031 176.870 0.250 0.000 1.089 227 L CA -0.097 54.892 54.840 0.249 0.000 0.864 227 L CB 0.033 42.207 42.059 0.192 0.000 1.067 227 L HN 0.912 nan 8.230 nan 0.000 0.477 228 S N -2.179 113.625 115.700 0.172 0.000 2.579 228 S HA 0.384 4.806 4.470 -0.081 0.000 0.272 228 S C -0.559 173.941 174.600 -0.167 0.000 1.141 228 S CA -0.668 57.531 58.200 -0.002 0.000 0.843 228 S CB 2.118 65.323 63.200 0.009 0.000 1.122 228 S HN -0.045 nan 8.310 nan 0.000 0.468 229 S N 0.318 115.817 115.700 -0.335 0.000 2.548 229 S HA 0.545 4.967 4.470 -0.081 0.000 0.277 229 S C 0.703 175.191 174.600 -0.186 0.000 1.315 229 S CA -0.145 57.853 58.200 -0.337 0.000 1.050 229 S CB 0.446 63.435 63.200 -0.353 0.000 0.918 229 S HN 1.366 nan 8.310 nan 0.000 0.497 230 A N 4.593 127.295 122.820 -0.197 0.000 2.507 230 A HA 0.282 4.554 4.320 -0.081 0.000 0.270 230 A C 1.632 179.092 177.584 -0.207 0.000 1.318 230 A CA -0.246 51.677 52.037 -0.189 0.000 0.924 230 A CB -0.301 18.551 19.000 -0.247 0.000 1.061 230 A HN 0.941 nan 8.150 nan 0.000 0.516 231 K N 0.360 120.651 120.400 -0.181 0.000 2.097 231 K HA -0.143 4.128 4.320 -0.081 0.000 0.206 231 K C 1.615 178.148 176.600 -0.110 0.000 1.049 231 K CA 1.941 58.142 56.287 -0.143 0.000 0.933 231 K CB -0.095 32.333 32.500 -0.120 0.000 0.717 231 K HN 0.525 nan 8.250 nan 0.000 0.442 232 T N -1.900 112.591 114.554 -0.105 0.000 3.188 232 T HA 0.379 4.681 4.350 -0.081 0.000 0.250 232 T C 0.361 175.012 174.700 -0.082 0.000 1.077 232 T CA -0.188 61.861 62.100 -0.085 0.000 0.967 232 T CB 0.258 69.076 68.868 -0.083 0.000 1.006 232 T HN 0.214 nan 8.240 nan 0.000 0.552 233 A N 1.800 124.567 122.820 -0.088 0.000 2.445 233 A HA 0.618 4.889 4.320 -0.081 0.000 0.242 233 A C 0.625 178.177 177.584 -0.052 0.000 1.075 233 A CA -0.226 51.770 52.037 -0.068 0.000 0.777 233 A CB 0.127 19.089 19.000 -0.064 0.000 1.013 233 A HN 0.979 nan 8.150 nan 0.000 0.493 234 S N 0.836 116.512 115.700 -0.040 0.000 2.570 234 S HA 0.483 4.905 4.470 -0.081 0.000 0.270 234 S C 0.541 175.124 174.600 -0.028 0.000 1.149 234 S CA -0.460 57.721 58.200 -0.031 0.000 0.837 234 S CB 1.302 64.485 63.200 -0.028 0.000 1.124 234 S HN 0.817 nan 8.310 nan 0.000 0.465 235 R N 0.461 120.945 120.500 -0.025 0.000 2.117 235 R HA -0.146 4.145 4.340 -0.081 0.000 0.243 235 R C 1.332 177.616 176.300 -0.027 0.000 1.143 235 R CA 2.236 58.319 56.100 -0.029 0.000 0.968 235 R CB -0.385 29.899 30.300 -0.026 0.000 0.863 235 R HN 0.799 nan 8.270 nan 0.000 0.444 236 E N 0.203 120.392 120.200 -0.019 0.000 2.072 236 E HA -0.128 4.173 4.350 -0.081 0.000 0.191 236 E C 1.854 178.450 176.600 -0.006 0.000 0.985 236 E CA 1.352 57.745 56.400 -0.012 0.000 0.801 236 E CB 0.060 29.755 29.700 -0.008 0.000 0.750 236 E HN 0.275 nan 8.360 nan 0.000 0.452 237 K N -0.286 120.109 120.400 -0.008 0.000 2.063 237 K HA -0.092 4.180 4.320 -0.081 0.000 0.208 237 K C 2.174 178.770 176.600 -0.006 0.000 1.048 237 K CA 1.232 57.520 56.287 0.002 0.000 0.928 237 K CB -0.395 32.099 32.500 -0.010 0.000 0.713 237 K HN 0.234 nan 8.250 nan 0.000 0.442 238 G N 1.370 110.151 108.800 -0.032 0.000 2.418 238 G HA2 -0.242 3.670 3.960 -0.081 0.000 0.217 238 G HA3 -0.242 3.670 3.960 -0.081 0.000 0.217 238 G C 1.296 176.171 174.900 -0.043 0.000 1.158 238 G CA 0.570 45.635 45.100 -0.058 0.000 0.771 238 G HN 0.185 nan 8.290 nan 0.000 0.545 239 E N 0.002 120.185 120.200 -0.028 0.000 2.106 239 E HA -0.061 4.241 4.350 -0.081 0.000 0.192 239 E C 2.468 179.070 176.600 0.004 0.000 0.984 239 E CA 0.461 56.849 56.400 -0.020 0.000 0.806 239 E CB -0.315 29.373 29.700 -0.019 0.000 0.750 239 E HN 0.408 nan 8.360 nan 0.000 0.458 240 L N 0.988 122.224 121.223 0.021 0.000 2.027 240 L HA -0.091 4.201 4.340 -0.081 0.000 0.206 240 L C 2.175 179.093 176.870 0.080 0.000 1.074 240 L CA 1.350 56.221 54.840 0.051 0.000 0.745 240 L CB -0.510 41.586 42.059 0.063 0.000 0.898 240 L HN 0.007 nan 8.230 nan 0.000 0.433 241 I N -1.045 119.575 120.570 0.082 0.000 2.163 241 I HA -0.298 3.824 4.170 -0.081 0.000 0.243 241 I C 2.369 178.550 176.117 0.106 0.000 1.085 241 I CA 1.229 62.607 61.300 0.130 0.000 1.347 241 I CB -0.428 37.587 38.000 0.025 0.000 1.044 241 I HN 0.322 nan 8.210 nan 0.000 0.408 242 L N 0.919 122.162 121.223 0.034 0.000 2.012 242 L HA -0.237 4.055 4.340 -0.081 0.000 0.210 242 L C 2.434 179.319 176.870 0.023 0.000 1.073 242 L CA 1.987 56.834 54.840 0.012 0.000 0.748 242 L CB -0.679 41.360 42.059 -0.032 0.000 0.891 242 L HN 0.181 nan 8.230 nan 0.000 0.431 243 E N -0.973 119.244 120.200 0.028 0.000 2.106 243 E HA -0.140 4.161 4.350 -0.081 0.000 0.192 243 E C 2.088 178.718 176.600 0.051 0.000 0.984 243 E CA 1.518 57.935 56.400 0.028 0.000 0.806 243 E CB -0.317 29.398 29.700 0.025 0.000 0.750 243 E HN 0.332 nan 8.360 nan 0.000 0.458 244 V N -0.366 119.601 119.914 0.088 0.000 2.358 244 V HA -0.282 3.789 4.120 -0.081 0.000 0.246 244 V C 2.499 178.675 176.094 0.136 0.000 1.047 244 V CA 1.645 64.018 62.300 0.123 0.000 1.035 244 V CB -0.420 31.503 31.823 0.167 0.000 0.658 244 V HN 0.443 nan 8.190 nan 0.000 0.452 245 C N -0.694 118.691 119.300 0.141 0.000 2.462 245 C HA -0.096 4.316 4.460 -0.081 0.000 0.278 245 C C 2.750 177.714 174.990 -0.043 0.000 1.253 245 C CA 0.923 60.004 59.018 0.105 0.000 1.713 245 C CB -0.714 27.132 27.740 0.176 0.000 2.049 245 C HN 0.427 nan 8.230 nan 0.000 0.477 246 V N 0.628 120.525 119.914 -0.029 0.000 2.343 246 V HA -0.247 3.824 4.120 -0.081 0.000 0.247 246 V C 2.494 178.549 176.094 -0.065 0.000 1.051 246 V CA 2.314 64.573 62.300 -0.069 0.000 1.036 246 V CB -0.847 30.948 31.823 -0.048 0.000 0.654 246 V HN 0.536 nan 8.190 nan 0.000 0.451 247 Q N 0.835 120.623 119.800 -0.019 0.000 2.050 247 Q HA -0.093 4.198 4.340 -0.081 0.000 0.202 247 Q C 2.188 178.191 176.000 0.006 0.000 0.980 247 Q CA 2.272 58.075 55.803 -0.000 0.000 0.840 247 Q CB -0.966 27.789 28.738 0.028 0.000 0.898 247 Q HN 0.545 nan 8.270 nan 0.000 0.424 248 G N 0.148 108.971 108.800 0.038 0.000 2.402 248 G HA2 -0.180 3.731 3.960 -0.081 0.000 0.216 248 G HA3 -0.180 3.731 3.960 -0.081 0.000 0.216 248 G C 1.437 176.311 174.900 -0.042 0.000 1.162 248 G CA 0.903 46.089 45.100 0.145 0.000 0.777 248 G HN 0.408 nan 8.290 nan 0.000 0.539 249 I N 1.183 121.493 120.570 -0.435 0.000 2.286 249 I HA -0.057 4.065 4.170 -0.081 0.000 0.245 249 I C 3.250 179.231 176.117 -0.227 0.000 1.104 249 I CA 0.777 61.695 61.300 -0.637 0.000 1.397 249 I CB -0.137 37.440 38.000 -0.705 0.000 1.072 249 I HN 0.222 nan 8.210 nan 0.000 0.417 250 A N 0.631 123.368 122.820 -0.139 0.000 1.908 250 A HA -0.247 4.025 4.320 -0.081 0.000 0.218 250 A C 1.941 179.509 177.584 -0.026 0.000 1.181 250 A CA 2.120 54.118 52.037 -0.065 0.000 0.627 250 A CB -0.576 18.394 19.000 -0.050 0.000 0.818 250 A HN 0.335 nan 8.150 nan 0.000 0.445 251 D N -0.005 120.392 120.400 -0.006 0.000 2.117 251 D HA -0.031 4.560 4.640 -0.081 0.000 0.198 251 D C 2.265 178.584 176.300 0.032 0.000 0.982 251 D CA 1.530 55.544 54.000 0.023 0.000 0.828 251 D CB -0.480 40.349 40.800 0.048 0.000 0.967 251 D HN 0.419 nan 8.370 nan 0.000 0.464 252 A N 0.712 123.570 122.820 0.064 0.000 1.902 252 A HA -0.128 4.143 4.320 -0.081 0.000 0.217 252 A C 2.374 179.951 177.584 -0.011 0.000 1.181 252 A CA 0.915 52.997 52.037 0.075 0.000 0.623 252 A CB -0.709 18.431 19.000 0.233 0.000 0.818 252 A HN 0.196 nan 8.150 nan 0.000 0.443 253 I N -1.012 119.549 120.570 -0.014 0.000 2.315 253 I HA -0.240 3.882 4.170 -0.081 0.000 0.248 253 I C 2.701 178.833 176.117 0.026 0.000 1.117 253 I CA 1.221 62.522 61.300 0.001 0.000 1.404 253 I CB -0.288 37.751 38.000 0.066 0.000 1.071 253 I HN 0.263 nan 8.210 nan 0.000 0.419 254 R N 0.480 120.993 120.500 0.021 0.000 2.120 254 R HA -0.207 4.085 4.340 -0.081 0.000 0.234 254 R C 2.186 178.489 176.300 0.005 0.000 1.123 254 R CA 1.460 57.576 56.100 0.027 0.000 0.975 254 R CB -0.252 30.057 30.300 0.015 0.000 0.866 254 R HN 0.412 nan 8.270 nan 0.000 0.446 255 E N 0.652 120.839 120.200 -0.023 0.000 2.072 255 E HA -0.164 4.138 4.350 -0.081 0.000 0.190 255 E C 1.478 178.025 176.600 -0.090 0.000 0.982 255 E CA 0.977 57.353 56.400 -0.041 0.000 0.803 255 E CB 0.269 29.948 29.700 -0.035 0.000 0.755 255 E HN 0.176 nan 8.360 nan 0.000 0.453 256 E N -0.423 119.662 120.200 -0.190 0.000 2.158 256 E HA -0.054 4.247 4.350 -0.081 0.000 0.191 256 E C -0.087 176.266 176.600 -0.411 0.000 0.982 256 E CA 0.594 56.759 56.400 -0.391 0.000 0.823 256 E CB 0.211 29.514 29.700 -0.662 0.000 0.766 256 E HN 0.230 nan 8.360 nan 0.000 0.468 257 F N 1.592 121.527 119.950 -0.025 0.000 2.523 257 F HA 0.297 4.781 4.527 -0.072 0.000 0.322 257 F C -2.183 173.596 175.800 -0.035 0.000 1.361 257 F CA -3.419 54.557 58.000 -0.039 0.000 1.151 257 F CB 0.788 39.758 39.000 -0.051 0.000 1.391 257 F HN -0.211 nan 8.300 nan 0.000 0.566 258 P HA 0.236 nan 4.420 nan 0.000 0.275 258 P C -2.174 175.154 177.300 0.048 0.000 1.228 258 P CA -0.922 62.215 63.100 0.061 0.000 0.786 258 P CB 0.466 32.185 31.700 0.032 0.000 0.927 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 0.000 0.000 0.726