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 3a6e_1_B 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 GFDIEHGGVF 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 0.000 176.621 176.600 0.035 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.514 32.500 0.023 0.000 1.064 4 S N -0.319 115.408 115.700 0.045 0.000 2.579 4 S HA 0.521 4.992 4.470 0.001 0.000 0.272 4 S C 0.579 175.187 174.600 0.014 0.000 1.141 4 S CA 0.315 58.558 58.200 0.072 0.000 0.843 4 S CB 1.918 65.215 63.200 0.161 0.000 1.122 4 S HN 1.391 nan 8.310 nan 0.000 0.468 5 V N 0.757 120.615 119.914 -0.094 0.000 3.649 5 V HA 0.524 4.645 4.120 0.001 0.000 0.275 5 V C -0.113 175.807 176.094 -0.290 0.000 1.281 5 V CA 0.234 62.400 62.300 -0.223 0.000 1.143 5 V CB -1.244 30.371 31.823 -0.346 0.000 0.892 5 V HN 0.577 nan 8.190 nan 0.000 0.441 6 F N 0.057 120.027 119.950 0.033 0.000 2.404 6 F HA 0.480 5.008 4.527 0.001 0.000 0.358 6 F C 1.497 177.325 175.800 0.046 0.000 1.120 6 F CA -0.227 57.795 58.000 0.037 0.000 1.144 6 F CB 1.644 40.660 39.000 0.028 0.000 1.133 6 F HN -0.197 nan 8.300 nan 0.000 0.495 7 V N 3.510 123.551 119.914 0.212 0.000 2.324 7 V HA -0.315 3.806 4.120 0.001 0.000 0.250 7 V C 2.367 178.522 176.094 0.102 0.000 1.060 7 V CA 2.444 64.833 62.300 0.148 0.000 1.042 7 V CB -1.097 30.784 31.823 0.096 0.000 0.650 7 V HN 1.069 nan 8.190 nan 0.000 0.450 8 G N -0.658 108.214 108.800 0.118 0.000 2.479 8 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 8 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 8 G C 1.297 176.237 174.900 0.067 0.000 1.115 8 G CA 0.702 45.841 45.100 0.066 0.000 0.757 8 G HN 0.635 nan 8.290 nan 0.000 0.560 9 E N -0.463 119.803 120.200 0.110 0.000 2.479 9 E HA 0.232 4.583 4.350 0.001 0.000 0.193 9 E C 0.331 176.980 176.600 0.082 0.000 1.049 9 E CA -0.311 56.143 56.400 0.090 0.000 0.870 9 E CB 0.306 30.078 29.700 0.119 0.000 0.944 9 E HN 0.356 nan 8.360 nan 0.000 0.492 10 L N 0.930 122.206 121.223 0.088 0.000 2.358 10 L HA 0.289 4.630 4.340 0.001 0.000 0.268 10 L C 0.842 177.757 176.870 0.075 0.000 1.032 10 L CA -0.878 54.011 54.840 0.081 0.000 0.805 10 L CB 1.261 43.390 42.059 0.116 0.000 1.253 10 L HN -0.040 nan 8.230 nan 0.000 0.452 11 T N -3.461 111.124 114.554 0.052 0.000 2.874 11 T HA 0.079 4.430 4.350 0.001 0.000 0.281 11 T C 1.136 175.893 174.700 0.095 0.000 0.994 11 T CA -0.702 61.428 62.100 0.050 0.000 1.015 11 T CB 0.946 69.783 68.868 -0.051 0.000 1.028 11 T HN 0.802 nan 8.240 nan 0.000 0.523 12 W N 0.938 122.252 121.300 0.023 0.000 2.392 12 W HA -0.006 4.654 4.660 0.001 0.000 0.279 12 W C 0.938 177.504 176.519 0.077 0.000 1.225 12 W CA 0.465 57.834 57.345 0.040 0.000 1.233 12 W CB -0.815 28.644 29.460 -0.002 0.000 1.122 12 W HN 0.478 nan 8.180 nan 0.000 0.561 13 K N 1.450 121.440 120.400 -0.685 0.000 2.057 13 K HA -0.119 4.202 4.320 0.001 0.000 0.206 13 K C 1.836 178.282 176.600 -0.257 0.000 1.050 13 K CA 1.778 57.649 56.287 -0.693 0.000 0.935 13 K CB -0.596 31.454 32.500 -0.750 0.000 0.715 13 K HN 0.388 nan 8.250 nan 0.000 0.439 14 E N -0.247 119.866 120.200 -0.144 0.000 2.072 14 E HA -0.196 4.155 4.350 0.001 0.000 0.191 14 E C 2.000 178.604 176.600 0.007 0.000 0.985 14 E CA 0.960 57.325 56.400 -0.058 0.000 0.801 14 E CB -0.298 29.390 29.700 -0.021 0.000 0.750 14 E HN 0.277 nan 8.360 nan 0.000 0.452 15 Y N 2.118 122.393 120.300 -0.041 0.000 2.145 15 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 15 Y C 2.300 178.193 175.900 -0.011 0.000 1.145 15 Y CA 2.017 60.112 58.100 -0.009 0.000 1.148 15 Y CB -0.089 38.383 38.460 0.018 0.000 0.981 15 Y HN -0.014 nan 8.280 nan 0.000 0.507 16 E N 0.059 120.276 120.200 0.028 0.000 2.085 16 E HA -0.257 4.093 4.350 0.001 0.000 0.194 16 E C 2.233 178.758 176.600 -0.125 0.000 0.994 16 E CA 1.238 57.615 56.400 -0.038 0.000 0.801 16 E CB -0.352 29.409 29.700 0.101 0.000 0.743 16 E HN 0.573 nan 8.360 nan 0.000 0.453 17 A N 1.288 124.038 122.820 -0.117 0.000 1.902 17 A HA -0.157 4.164 4.320 0.001 0.000 0.217 17 A C 2.168 179.674 177.584 -0.130 0.000 1.181 17 A CA 1.176 53.147 52.037 -0.110 0.000 0.623 17 A CB -0.374 18.566 19.000 -0.100 0.000 0.818 17 A HN 0.123 nan 8.150 nan 0.000 0.443 18 R N -0.416 119.984 120.500 -0.166 0.000 2.075 18 R HA -0.059 4.282 4.340 0.001 0.000 0.232 18 R C 2.086 178.254 176.300 -0.220 0.000 1.126 18 R CA 1.411 57.405 56.100 -0.176 0.000 0.963 18 R CB -1.286 28.910 30.300 -0.172 0.000 0.858 18 R HN 0.429 nan 8.270 nan 0.000 0.435 19 V N 1.329 121.048 119.914 -0.326 0.000 2.427 19 V HA -0.158 3.963 4.120 0.001 0.000 0.248 19 V C 2.460 178.459 176.094 -0.159 0.000 1.051 19 V CA 1.613 63.743 62.300 -0.283 0.000 1.048 19 V CB -0.794 30.813 31.823 -0.360 0.000 0.666 19 V HN 0.291 nan 8.190 nan 0.000 0.456 20 A N 0.136 122.878 122.820 -0.130 0.000 2.070 20 A HA -0.088 4.233 4.320 0.001 0.000 0.220 20 A C 2.387 179.927 177.584 -0.073 0.000 1.159 20 A CA 1.700 53.690 52.037 -0.079 0.000 0.656 20 A CB -0.587 18.376 19.000 -0.063 0.000 0.800 20 A HN 0.574 nan 8.150 nan 0.000 0.453 21 A N -1.774 120.993 122.820 -0.088 0.000 2.024 21 A HA 0.254 4.575 4.320 0.001 0.000 0.220 21 A C 2.261 179.804 177.584 -0.068 0.000 1.164 21 A CA 1.799 53.791 52.037 -0.074 0.000 0.643 21 A CB -0.873 18.078 19.000 -0.081 0.000 0.806 21 A HN 1.870 nan 8.150 nan 0.000 0.451 22 G N -0.482 108.270 108.800 -0.080 0.000 2.284 22 G HA2 -0.291 3.670 3.960 0.001 0.000 0.230 22 G HA3 -0.291 3.670 3.960 0.001 0.000 0.230 22 G C 0.273 175.120 174.900 -0.087 0.000 1.021 22 G CA 0.854 45.911 45.100 -0.072 0.000 0.619 22 G HN 1.046 nan 8.290 nan 0.000 0.510 23 D N -0.143 120.200 120.400 -0.094 0.000 2.720 23 D HA 0.371 5.012 4.640 0.001 0.000 0.285 23 D C 0.535 176.748 176.300 -0.145 0.000 1.359 23 D CA -0.010 53.926 54.000 -0.106 0.000 0.818 23 D CB -0.709 40.054 40.800 -0.060 0.000 1.108 23 D HN 0.463 nan 8.370 nan 0.000 0.474 24 C N 1.157 120.355 119.300 -0.169 0.000 2.651 24 C HA 0.404 4.864 4.460 0.001 0.000 0.410 24 C C 0.295 175.136 174.990 -0.247 0.000 1.372 24 C CA -0.156 58.753 59.018 -0.182 0.000 1.707 24 C CB -0.641 26.985 27.740 -0.190 0.000 2.501 24 C HN 0.248 nan 8.230 nan 0.000 0.598 25 V N 8.630 128.412 119.914 -0.221 0.000 2.394 25 V HA 0.423 4.543 4.120 0.001 0.000 0.282 25 V C 0.209 176.209 176.094 -0.157 0.000 1.031 25 V CA -0.251 61.876 62.300 -0.288 0.000 0.881 25 V CB 1.302 32.995 31.823 -0.217 0.000 0.982 25 V HN 0.743 nan 8.190 nan 0.000 0.451 26 L N 5.644 126.781 121.223 -0.142 0.000 2.331 26 L HA 0.684 5.025 4.340 0.001 0.000 0.275 26 L C -0.338 176.539 176.870 0.013 0.000 1.022 26 L CA -0.485 54.346 54.840 -0.016 0.000 0.812 26 L CB 1.875 43.969 42.059 0.059 0.000 1.257 26 L HN 0.491 nan 8.230 nan 0.000 0.435 27 M N 4.107 123.732 119.600 0.042 0.000 2.326 27 M HA 0.453 4.934 4.480 0.001 0.000 0.306 27 M C -1.401 174.950 176.300 0.085 0.000 1.054 27 M CA -0.639 54.696 55.300 0.059 0.000 0.922 27 M CB 2.787 35.404 32.600 0.029 0.000 1.632 27 M HN 0.277 nan 8.290 nan 0.000 0.436 28 L N 5.569 126.850 121.223 0.098 0.000 2.342 28 L HA 0.663 5.004 4.340 0.001 0.000 0.276 28 L C -2.744 174.191 176.870 0.109 0.000 0.997 28 L CA -1.522 53.383 54.840 0.108 0.000 0.838 28 L CB 1.631 43.756 42.059 0.110 0.000 1.224 28 L HN 0.303 nan 8.230 nan 0.000 0.416 29 P HA 0.304 nan 4.420 nan 0.000 0.280 29 P C -1.305 176.069 177.300 0.123 0.000 1.244 29 P CA -0.222 62.951 63.100 0.121 0.000 0.784 29 P CB 1.344 33.119 31.700 0.124 0.000 0.913 30 V N 3.514 123.513 119.914 0.142 0.000 2.380 30 V HA 0.617 4.738 4.120 0.001 0.000 0.286 30 V C 0.735 176.944 176.094 0.192 0.000 1.015 30 V CA -0.115 62.277 62.300 0.153 0.000 0.834 30 V CB 1.108 33.025 31.823 0.156 0.000 1.009 30 V HN 0.766 nan 8.190 nan 0.000 0.428 31 G N 2.985 111.877 108.800 0.153 0.000 3.247 31 G HA2 0.976 4.937 3.960 0.001 0.000 0.163 31 G HA3 0.976 4.937 3.960 0.001 0.000 0.163 31 G C -0.446 174.498 174.900 0.074 0.000 1.206 31 G CA -0.101 45.093 45.100 0.156 0.000 0.918 31 G HN 1.271 nan 8.290 nan 0.000 0.625 32 A N -1.986 120.800 122.820 -0.056 0.000 2.549 32 A HA 0.543 4.864 4.320 0.001 0.000 0.291 32 A C -2.237 175.233 177.584 -0.190 0.000 1.034 32 A CA -0.472 51.444 52.037 -0.202 0.000 0.655 32 A CB 1.101 19.724 19.000 -0.629 0.000 1.299 32 A HN 1.464 nan 8.150 nan 0.000 0.427 33 L N 1.059 122.167 121.223 -0.192 0.000 2.295 33 L HA 0.795 5.136 4.340 0.001 0.000 0.281 33 L C -0.200 176.645 176.870 -0.040 0.000 1.018 33 L CA 0.292 55.049 54.840 -0.139 0.000 0.841 33 L CB 0.744 42.692 42.059 -0.185 0.000 1.218 33 L HN 0.782 nan 8.230 nan 0.000 0.424 34 E N 2.544 122.768 120.200 0.040 0.000 2.343 34 E HA 0.335 4.686 4.350 0.001 0.000 0.278 34 E C -1.314 175.383 176.600 0.162 0.000 0.910 34 E CA -0.840 55.604 56.400 0.073 0.000 0.757 34 E CB 1.531 31.260 29.700 0.049 0.000 1.218 34 E HN 0.661 nan 8.360 nan 0.000 0.435 35 Q N 1.996 121.814 119.800 0.030 0.000 2.349 35 Q HA 0.072 4.412 4.340 0.001 0.000 0.287 35 Q C -0.930 175.030 176.000 -0.067 0.000 1.044 35 Q CA 0.868 56.664 55.803 -0.010 0.000 0.918 35 Q CB 0.357 28.993 28.738 -0.170 0.000 1.242 35 Q HN 0.522 nan 8.270 nan 0.000 0.405 36 H N 1.442 120.453 119.070 -0.098 0.000 2.779 36 H HA 0.493 5.050 4.556 0.001 0.000 0.230 36 H C 0.095 175.303 175.328 -0.199 0.000 1.365 36 H CA 0.397 56.309 56.048 -0.228 0.000 1.086 36 H CB 0.669 30.285 29.762 -0.242 0.000 2.038 36 H HN 1.117 nan 8.280 nan 0.000 0.558 37 G N -0.470 108.311 108.800 -0.032 0.000 2.760 37 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 37 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 37 G C 0.414 175.460 174.900 0.242 0.000 1.359 37 G CA -0.101 45.066 45.100 0.112 0.000 0.861 37 G HN 0.656 nan 8.290 nan 0.000 0.541 38 H N 0.181 119.353 119.070 0.171 0.000 2.529 38 H HA -0.024 4.533 4.556 0.001 0.000 0.277 38 H C 2.021 177.430 175.328 0.135 0.000 0.999 38 H CA 1.059 57.188 56.048 0.135 0.000 1.256 38 H CB 0.162 30.008 29.762 0.138 0.000 1.402 38 H HN 0.659 nan 8.280 nan 0.000 0.566 39 H N -0.780 118.378 119.070 0.146 0.000 2.586 39 H HA 0.265 4.821 4.556 0.001 0.000 0.273 39 H C 0.252 175.614 175.328 0.058 0.000 0.997 39 H CA -0.164 55.934 56.048 0.084 0.000 1.177 39 H CB 0.302 30.098 29.762 0.057 0.000 1.471 39 H HN 0.225 nan 8.280 nan 0.000 0.538 40 M N 1.568 120.925 119.600 -0.405 0.000 2.531 40 M HA 0.396 4.877 4.480 0.001 0.000 0.286 40 M C -0.399 175.807 176.300 -0.157 0.000 1.232 40 M CA -0.738 54.369 55.300 -0.321 0.000 0.877 40 M CB 2.361 34.656 32.600 -0.508 0.000 1.726 40 M HN 0.274 nan 8.290 nan 0.000 0.463 41 C N 1.547 120.766 119.300 -0.134 0.000 2.705 41 C HA 0.306 4.767 4.460 0.001 0.000 0.348 41 C C 1.239 176.163 174.990 -0.109 0.000 1.386 41 C CA -0.407 58.548 59.018 -0.106 0.000 2.361 41 C CB -0.176 27.492 27.740 -0.120 0.000 2.486 41 C HN 1.015 nan 8.230 nan 0.000 0.728 42 M N 1.778 121.336 119.600 -0.069 0.000 2.428 42 M HA 0.065 4.546 4.480 0.001 0.000 0.239 42 M C 1.090 177.343 176.300 -0.078 0.000 1.121 42 M CA 0.309 55.604 55.300 -0.009 0.000 1.019 42 M CB -0.479 32.134 32.600 0.022 0.000 1.485 42 M HN 0.928 nan 8.290 nan 0.000 0.484 43 N N 0.053 118.659 118.700 -0.156 0.000 2.276 43 N HA 0.031 4.771 4.740 0.001 0.000 0.212 43 N C 0.908 176.298 175.510 -0.199 0.000 1.127 43 N CA -0.023 52.923 53.050 -0.174 0.000 0.834 43 N CB -0.686 37.689 38.487 -0.188 0.000 1.014 43 N HN 0.015 nan 8.380 nan 0.000 0.491 44 V N 0.894 120.628 119.914 -0.300 0.000 2.278 44 V HA -0.290 3.831 4.120 0.001 0.000 0.251 44 V C 1.344 177.384 176.094 -0.089 0.000 1.062 44 V CA 2.246 64.364 62.300 -0.303 0.000 1.038 44 V CB -0.517 30.893 31.823 -0.688 0.000 0.646 44 V HN 0.300 nan 8.190 nan 0.000 0.447 45 D N -0.686 119.711 120.400 -0.004 0.000 2.351 45 D HA -0.077 4.564 4.640 0.001 0.000 0.216 45 D C 1.799 178.190 176.300 0.153 0.000 0.968 45 D CA 0.774 54.891 54.000 0.196 0.000 0.899 45 D CB 0.064 41.027 40.800 0.272 0.000 0.907 45 D HN 0.393 nan 8.370 nan 0.000 0.514 46 V N -0.044 119.890 119.914 0.034 0.000 2.581 46 V HA -0.015 4.106 4.120 0.001 0.000 0.240 46 V C 2.465 178.564 176.094 0.009 0.000 1.054 46 V CA 0.329 62.638 62.300 0.016 0.000 1.076 46 V CB -0.119 31.666 31.823 -0.062 0.000 0.748 46 V HN 0.134 nan 8.190 nan 0.000 0.474 47 L N -0.200 120.990 121.223 -0.054 0.000 2.012 47 L HA -0.207 4.134 4.340 0.001 0.000 0.210 47 L C 2.447 179.354 176.870 0.062 0.000 1.073 47 L CA 1.713 56.518 54.840 -0.059 0.000 0.748 47 L CB -0.625 41.289 42.059 -0.242 0.000 0.891 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 L N -0.172 121.079 121.223 0.046 0.000 1.988 48 L HA -0.123 4.218 4.340 0.001 0.000 0.207 48 L C -0.017 176.757 176.870 -0.161 0.000 1.071 48 L CA 1.337 56.152 54.840 -0.040 0.000 0.744 48 L CB -2.123 39.927 42.059 -0.015 0.000 0.893 48 L HN 0.238 nan 8.230 nan 0.000 0.433 49 P HA -0.119 nan 4.420 nan 0.000 0.218 49 P C 1.448 178.767 177.300 0.031 0.000 1.149 49 P CA 1.449 64.551 63.100 0.003 0.000 0.817 49 P CB -0.102 31.721 31.700 0.204 0.000 0.785 50 T N 0.287 114.885 114.554 0.073 0.000 2.777 50 T HA -0.044 4.307 4.350 0.001 0.000 0.266 50 T C 2.119 176.902 174.700 0.138 0.000 1.040 50 T CA 1.647 63.826 62.100 0.132 0.000 1.141 50 T CB -0.780 68.173 68.868 0.142 0.000 0.868 50 T HN 0.081 nan 8.240 nan 0.000 0.444 51 A N 1.017 123.900 122.820 0.104 0.000 1.902 51 A HA -0.047 4.274 4.320 0.001 0.000 0.217 51 A C 2.580 180.165 177.584 0.002 0.000 1.181 51 A CA 1.327 53.414 52.037 0.083 0.000 0.623 51 A CB -1.021 18.022 19.000 0.072 0.000 0.818 51 A HN 0.349 nan 8.150 nan 0.000 0.443 52 V N -0.958 118.921 119.914 -0.059 0.000 2.295 52 V HA -0.313 3.808 4.120 0.001 0.000 0.246 52 V C 2.668 178.726 176.094 -0.058 0.000 1.049 52 V CA 2.004 64.251 62.300 -0.088 0.000 1.024 52 V CB -1.094 30.638 31.823 -0.152 0.000 0.648 52 V HN 0.713 nan 8.190 nan 0.000 0.447 53 C N -0.304 118.979 119.300 -0.028 0.000 2.413 53 C HA -0.201 4.260 4.460 0.001 0.000 0.276 53 C C 2.827 177.766 174.990 -0.086 0.000 1.236 53 C CA 1.660 60.658 59.018 -0.033 0.000 1.735 53 C CB -0.905 26.844 27.740 0.015 0.000 2.031 53 C HN 0.608 nan 8.230 nan 0.000 0.474 54 K N 0.506 120.860 120.400 -0.076 0.000 2.020 54 K HA -0.203 4.117 4.320 0.001 0.000 0.212 54 K C 2.282 178.805 176.600 -0.128 0.000 1.050 54 K CA 1.666 57.851 56.287 -0.170 0.000 0.929 54 K CB -0.237 32.266 32.500 0.004 0.000 0.714 54 K HN 0.452 nan 8.250 nan 0.000 0.443 55 R N 0.040 120.497 120.500 -0.072 0.000 2.081 55 R HA -0.088 4.253 4.340 0.001 0.000 0.235 55 R C 2.332 178.588 176.300 -0.072 0.000 1.131 55 R CA 1.367 57.428 56.100 -0.065 0.000 0.960 55 R CB -0.270 29.998 30.300 -0.054 0.000 0.856 55 R HN 0.083 nan 8.270 nan 0.000 0.436 56 V N 0.955 120.823 119.914 -0.078 0.000 2.358 56 V HA -0.215 3.905 4.120 0.001 0.000 0.246 56 V C 2.426 178.477 176.094 -0.072 0.000 1.047 56 V CA 1.916 64.171 62.300 -0.074 0.000 1.035 56 V CB -0.667 31.107 31.823 -0.081 0.000 0.658 56 V HN 0.404 nan 8.190 nan 0.000 0.452 57 A N -0.183 122.581 122.820 -0.094 0.000 1.940 57 A HA -0.262 4.058 4.320 0.001 0.000 0.219 57 A C 2.146 179.672 177.584 -0.097 0.000 1.176 57 A CA 1.987 53.961 52.037 -0.105 0.000 0.631 57 A CB -0.468 18.433 19.000 -0.166 0.000 0.814 57 A HN 0.649 nan 8.150 nan 0.000 0.446 58 E N -0.638 119.502 120.200 -0.100 0.000 2.150 58 E HA -0.155 4.196 4.350 0.001 0.000 0.193 58 E C 2.315 178.882 176.600 -0.055 0.000 0.985 58 E CA 0.920 57.273 56.400 -0.078 0.000 0.814 58 E CB -0.144 29.514 29.700 -0.071 0.000 0.752 58 E HN 0.534 nan 8.360 nan 0.000 0.466 59 R N 0.626 121.095 120.500 -0.051 0.000 2.073 59 R HA -0.018 4.323 4.340 0.001 0.000 0.229 59 R C 2.442 178.723 176.300 -0.032 0.000 1.120 59 R CA 1.248 57.325 56.100 -0.038 0.000 0.967 59 R CB -0.203 30.075 30.300 -0.036 0.000 0.862 59 R HN 0.320 nan 8.270 nan 0.000 0.436 60 I N -3.334 117.216 120.570 -0.033 0.000 3.956 60 I HA 0.378 4.549 4.170 0.001 0.000 0.333 60 I C 0.498 176.598 176.117 -0.029 0.000 1.302 60 I CA 0.318 61.605 61.300 -0.022 0.000 1.122 60 I CB 0.636 38.631 38.000 -0.008 0.000 1.013 60 I HN 0.171 nan 8.210 nan 0.000 0.405 61 G N 1.976 110.751 108.800 -0.042 0.000 2.225 61 G HA2 -0.132 3.829 3.960 0.001 0.000 0.264 61 G HA3 -0.132 3.829 3.960 0.001 0.000 0.264 61 G C 0.163 175.030 174.900 -0.056 0.000 1.060 61 G CA 0.158 45.229 45.100 -0.048 0.000 0.833 61 G HN 0.934 nan 8.290 nan 0.000 0.498 62 A N -0.925 121.857 122.820 -0.063 0.000 2.261 62 A HA 0.964 5.284 4.320 0.001 0.000 0.323 62 A C 0.188 177.724 177.584 -0.079 0.000 1.107 62 A CA -0.674 51.322 52.037 -0.067 0.000 0.883 62 A CB 1.123 20.090 19.000 -0.054 0.000 1.251 62 A HN 0.837 nan 8.150 nan 0.000 0.502 63 L N -0.065 121.124 121.223 -0.058 0.000 2.333 63 L HA 0.613 4.953 4.340 0.001 0.000 0.269 63 L C -1.101 175.748 176.870 -0.036 0.000 1.010 63 L CA -0.995 53.819 54.840 -0.043 0.000 0.818 63 L CB 2.107 44.193 42.059 0.044 0.000 1.306 63 L HN 0.403 nan 8.230 nan 0.000 0.430 64 V N 2.649 122.523 119.914 -0.067 0.000 2.448 64 V HA 0.415 4.536 4.120 0.001 0.000 0.295 64 V C 0.275 176.459 176.094 0.149 0.000 1.025 64 V CA -0.640 61.660 62.300 0.001 0.000 0.859 64 V CB 1.662 33.407 31.823 -0.131 0.000 0.988 64 V HN 0.629 nan 8.190 nan 0.000 0.431 65 M N 4.758 124.446 119.600 0.147 0.000 2.247 65 M HA 0.399 4.880 4.480 0.001 0.000 0.326 65 M C -2.371 174.028 176.300 0.164 0.000 1.134 65 M CA -2.185 53.203 55.300 0.147 0.000 1.136 65 M CB 0.194 32.867 32.600 0.121 0.000 1.454 65 M HN 0.272 nan 8.290 nan 0.000 0.467 66 P HA 0.075 nan 4.420 nan 0.000 0.265 66 P C -0.002 177.352 177.300 0.090 0.000 1.193 66 P CA 0.162 63.317 63.100 0.092 0.000 0.765 66 P CB 0.296 32.028 31.700 0.054 0.000 0.823 67 G N 3.018 111.866 108.800 0.080 0.000 2.539 67 G HA2 0.351 4.312 3.960 0.001 0.000 0.258 67 G HA3 0.351 4.312 3.960 0.001 0.000 0.258 67 G C -0.519 174.419 174.900 0.064 0.000 1.202 67 G CA -0.686 44.461 45.100 0.079 0.000 0.851 67 G HN 0.422 nan 8.290 nan 0.000 0.556 68 L N 1.847 123.118 121.223 0.079 0.000 2.313 68 L HA 0.117 4.458 4.340 0.001 0.000 0.282 68 L C 1.319 178.217 176.870 0.047 0.000 1.092 68 L CA -0.579 54.313 54.840 0.087 0.000 0.831 68 L CB 1.329 43.456 42.059 0.112 0.000 1.159 68 L HN 0.543 nan 8.230 nan 0.000 0.442 69 Q N 2.579 122.385 119.800 0.010 0.000 2.331 69 Q HA 0.028 4.368 4.340 0.001 0.000 0.203 69 Q C -0.536 175.223 176.000 -0.402 0.000 0.944 69 Q CA 1.050 56.726 55.803 -0.211 0.000 0.892 69 Q CB 0.084 28.629 28.738 -0.322 0.000 0.983 69 Q HN 0.507 nan 8.270 nan 0.000 0.482 70 Y N -0.616 119.693 120.300 0.015 0.000 2.409 70 Y HA 0.629 5.180 4.550 0.001 0.000 0.343 70 Y C 0.750 176.669 175.900 0.032 0.000 0.973 70 Y CA -0.780 57.322 58.100 0.003 0.000 1.064 70 Y CB 1.948 40.407 38.460 -0.002 0.000 1.207 70 Y HN -0.101 nan 8.280 nan 0.000 0.452 71 G N 0.517 109.405 108.800 0.148 0.000 3.175 71 G HA2 0.301 4.261 3.960 0.001 0.000 0.255 71 G HA3 0.301 4.261 3.960 0.001 0.000 0.255 71 G C -1.849 173.192 174.900 0.235 0.000 1.352 71 G CA -0.738 44.490 45.100 0.213 0.000 1.037 71 G HN 0.480 nan 8.290 nan 0.000 0.556 72 Y N 0.805 121.238 120.300 0.222 0.000 2.426 72 Y HA 0.331 4.882 4.550 0.001 0.000 0.344 72 Y C 1.152 177.175 175.900 0.206 0.000 1.256 72 Y CA -0.083 58.065 58.100 0.081 0.000 1.451 72 Y CB 0.526 38.979 38.460 -0.011 0.000 1.342 72 Y HN 0.358 nan 8.280 nan 0.000 0.600 73 K N 2.389 122.156 120.400 -1.055 0.000 2.530 73 K HA 0.001 4.322 4.320 0.001 0.000 0.280 73 K C 0.138 176.633 176.600 -0.174 0.000 1.004 73 K CA 0.341 56.267 56.287 -0.602 0.000 1.071 73 K CB 0.200 32.236 32.500 -0.774 0.000 0.876 73 K HN 0.583 nan 8.250 nan 0.000 0.487 74 S N 2.994 118.710 115.700 0.027 0.000 2.533 74 S HA -0.012 4.458 4.470 0.001 0.000 0.282 74 S C -0.339 174.312 174.600 0.085 0.000 1.304 74 S CA -0.593 57.671 58.200 0.106 0.000 1.063 74 S CB 0.379 63.611 63.200 0.054 0.000 0.881 74 S HN 0.294 nan 8.310 nan 0.000 0.493 75 Q N 3.052 122.902 119.800 0.084 0.000 2.245 75 Q HA 0.209 4.549 4.340 0.001 0.000 0.256 75 Q C 0.993 176.987 176.000 -0.009 0.000 0.942 75 Q CA -0.379 55.482 55.803 0.097 0.000 0.896 75 Q CB 1.407 30.235 28.738 0.151 0.000 1.272 75 Q HN 0.933 nan 8.270 nan 0.000 0.442 76 Q N 2.542 122.320 119.800 -0.037 0.000 2.062 76 Q HA -0.216 4.125 4.340 0.001 0.000 0.209 76 Q C 0.531 176.368 176.000 -0.271 0.000 0.996 76 Q CA 2.049 57.797 55.803 -0.090 0.000 0.859 76 Q CB 0.233 28.877 28.738 -0.156 0.000 0.920 76 Q HN 0.448 nan 8.270 nan 0.000 0.415 77 K N -0.478 119.616 120.400 -0.509 0.000 2.525 77 K HA -0.006 4.315 4.320 0.001 0.000 0.192 77 K C 1.575 177.974 176.600 -0.335 0.000 1.029 77 K CA 0.909 56.740 56.287 -0.760 0.000 1.029 77 K CB 0.365 32.352 32.500 -0.855 0.000 0.814 77 K HN 0.287 nan 8.250 nan 0.000 0.503 78 S N -2.183 113.382 115.700 -0.225 0.000 2.727 78 S HA 0.107 4.578 4.470 0.001 0.000 0.249 78 S C 1.564 176.003 174.600 -0.269 0.000 1.079 78 S CA 0.007 58.072 58.200 -0.225 0.000 0.912 78 S CB 0.777 63.875 63.200 -0.170 0.000 0.861 78 S HN 0.203 nan 8.310 nan 0.000 0.484 79 G N -0.291 108.313 108.800 -0.327 0.000 3.528 79 G HA2 0.528 4.488 3.960 0.001 0.000 0.266 79 G HA3 0.528 4.488 3.960 0.001 0.000 0.266 79 G C 0.945 175.455 174.900 -0.650 0.000 1.004 79 G CA 0.001 44.635 45.100 -0.776 0.000 0.853 79 G HN 1.338 nan 8.290 nan 0.000 0.501 80 G N -0.757 107.911 108.800 -0.219 0.000 2.345 80 G HA2 0.337 4.297 3.960 0.001 0.000 0.218 80 G HA3 0.337 4.297 3.960 0.001 0.000 0.218 80 G C 0.874 175.951 174.900 0.295 0.000 1.058 80 G CA 0.757 45.859 45.100 0.003 0.000 0.632 80 G HN 2.234 nan 8.290 nan 0.000 0.508 81 G N -0.841 108.073 108.800 0.191 0.000 2.465 81 G HA2 0.311 4.272 3.960 0.001 0.000 0.681 81 G HA3 0.311 4.272 3.960 0.001 0.000 0.681 81 G C -0.378 174.717 174.900 0.324 0.000 1.340 81 G CA 0.374 45.693 45.100 0.366 0.000 0.884 81 G HN 1.072 nan 8.290 nan 0.000 0.650 82 N N -0.042 118.828 118.700 0.283 0.000 2.362 82 N HA 0.065 4.805 4.740 0.001 0.000 0.204 82 N C 1.721 177.343 175.510 0.187 0.000 1.166 82 N CA 0.833 53.988 53.050 0.175 0.000 0.831 82 N CB -0.019 38.524 38.487 0.094 0.000 1.008 82 N HN 0.676 nan 8.380 nan 0.000 0.472 83 H N -2.022 117.117 119.070 0.115 0.000 2.563 83 H HA 0.092 4.648 4.556 0.001 0.000 0.264 83 H C -0.223 175.084 175.328 -0.034 0.000 0.957 83 H CA -0.257 55.793 56.048 0.002 0.000 1.173 83 H CB -0.487 29.223 29.762 -0.088 0.000 1.420 83 H HN 0.029 nan 8.280 nan 0.000 0.551 84 F N 4.145 123.848 119.950 -0.411 0.000 2.429 84 F HA 0.285 4.813 4.527 0.001 0.000 0.348 84 F C -1.487 174.260 175.800 -0.090 0.000 1.109 84 F CA -1.977 55.867 58.000 -0.261 0.000 1.232 84 F CB 0.562 39.416 39.000 -0.243 0.000 1.157 84 F HN 0.069 nan 8.300 nan 0.000 0.564 85 P HA 0.298 nan 4.420 nan 0.000 0.276 85 P C 0.523 177.887 177.300 0.106 0.000 1.261 85 P CA 0.353 63.507 63.100 0.091 0.000 0.800 85 P CB 1.347 33.085 31.700 0.065 0.000 1.066 86 G N 0.108 108.954 108.800 0.076 0.000 2.900 86 G HA2 -0.238 3.723 3.960 0.001 0.000 0.223 86 G HA3 -0.238 3.723 3.960 0.001 0.000 0.223 86 G C 0.310 175.251 174.900 0.068 0.000 1.293 86 G CA 0.395 45.535 45.100 0.068 0.000 0.792 86 G HN 0.715 nan 8.290 nan 0.000 0.527 87 T N 2.842 117.440 114.554 0.073 0.000 2.831 87 T HA 0.449 4.800 4.350 0.001 0.000 0.291 87 T C 0.089 174.829 174.700 0.068 0.000 0.981 87 T CA 1.388 63.522 62.100 0.057 0.000 1.174 87 T CB 0.660 69.561 68.868 0.054 0.000 0.929 87 T HN 0.510 nan 8.240 nan 0.000 0.532 88 T N 4.108 118.716 114.554 0.091 0.000 2.934 88 T HA 0.407 4.758 4.350 0.001 0.000 0.328 88 T C -0.128 174.664 174.700 0.152 0.000 1.068 88 T CA -0.701 61.480 62.100 0.135 0.000 1.018 88 T CB 0.806 69.824 68.868 0.250 0.000 1.009 88 T HN 0.462 nan 8.240 nan 0.000 0.471 89 S N 3.046 118.777 115.700 0.051 0.000 2.593 89 S HA 0.676 5.147 4.470 0.001 0.000 0.297 89 S C 0.026 174.609 174.600 -0.029 0.000 1.112 89 S CA -0.932 57.272 58.200 0.007 0.000 1.043 89 S CB 1.038 64.187 63.200 -0.085 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.448 122.663 121.223 -0.014 0.000 2.375 90 L HA 0.495 4.835 4.340 0.001 0.000 0.268 90 L C -0.056 176.784 176.870 -0.049 0.000 1.058 90 L CA -1.053 53.772 54.840 -0.025 0.000 0.803 90 L CB 0.640 42.714 42.059 0.024 0.000 1.212 90 L HN 0.477 nan 8.230 nan 0.000 0.451 91 D N 0.525 120.903 120.400 -0.036 0.000 2.344 91 D HA 0.132 4.773 4.640 0.001 0.000 0.244 91 D C 0.966 177.236 176.300 -0.049 0.000 1.134 91 D CA 0.237 54.228 54.000 -0.015 0.000 0.930 91 D CB 1.610 42.401 40.800 -0.015 0.000 1.175 91 D HN 0.678 nan 8.370 nan 0.000 0.437 92 G N 0.717 109.423 108.800 -0.157 0.000 2.440 92 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 92 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 92 G C 1.389 176.199 174.900 -0.151 0.000 1.154 92 G CA 1.175 45.883 45.100 -0.654 0.000 0.767 92 G HN 0.530 nan 8.290 nan 0.000 0.552 93 A N 0.235 123.041 122.820 -0.023 0.000 1.972 93 A HA -0.006 4.315 4.320 0.001 0.000 0.219 93 A C 2.537 180.132 177.584 0.017 0.000 1.169 93 A CA 2.433 54.487 52.037 0.028 0.000 0.635 93 A CB -0.820 18.195 19.000 0.024 0.000 0.810 93 A HN 0.322 nan 8.150 nan 0.000 0.446 94 T N 0.068 114.620 114.554 -0.003 0.000 2.737 94 T HA -0.123 4.228 4.350 0.001 0.000 0.265 94 T C 1.845 176.559 174.700 0.024 0.000 1.038 94 T CA 1.470 63.572 62.100 0.003 0.000 1.144 94 T CB -0.385 68.477 68.868 -0.010 0.000 0.866 94 T HN 0.325 nan 8.240 nan 0.000 0.434 95 L N 1.219 122.458 121.223 0.027 0.000 2.017 95 L HA -0.046 4.294 4.340 0.001 0.000 0.208 95 L C 2.477 179.402 176.870 0.092 0.000 1.073 95 L CA 1.886 56.770 54.840 0.072 0.000 0.745 95 L CB -1.403 40.709 42.059 0.090 0.000 0.894 95 L HN 0.168 nan 8.230 nan 0.000 0.432 96 T N -0.335 114.284 114.554 0.107 0.000 2.684 96 T HA -0.151 4.199 4.350 0.001 0.000 0.267 96 T C 1.671 176.405 174.700 0.058 0.000 1.036 96 T CA 1.474 63.641 62.100 0.111 0.000 1.148 96 T CB -0.941 68.009 68.868 0.135 0.000 0.863 96 T HN 0.615 nan 8.240 nan 0.000 0.436 97 G N 0.675 109.501 108.800 0.043 0.000 2.422 97 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 97 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 97 G C 1.708 176.620 174.900 0.019 0.000 1.146 97 G CA 1.405 46.519 45.100 0.023 0.000 0.769 97 G HN 0.455 nan 8.290 nan 0.000 0.547 98 T N 0.735 115.308 114.554 0.033 0.000 2.777 98 T HA -0.089 4.261 4.350 0.001 0.000 0.266 98 T C 2.546 177.265 174.700 0.033 0.000 1.040 98 T CA 1.161 63.282 62.100 0.035 0.000 1.141 98 T CB -0.208 68.692 68.868 0.054 0.000 0.868 98 T HN 0.066 nan 8.240 nan 0.000 0.444 99 V N 1.481 121.420 119.914 0.042 0.000 2.358 99 V HA -0.200 3.921 4.120 0.001 0.000 0.246 99 V C 2.659 178.751 176.094 -0.003 0.000 1.047 99 V CA 1.793 64.114 62.300 0.034 0.000 1.035 99 V CB -0.662 31.190 31.823 0.049 0.000 0.658 99 V HN 0.492 nan 8.190 nan 0.000 0.452 100 Q N -0.213 119.580 119.800 -0.012 0.000 2.061 100 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 100 Q C 1.978 177.942 176.000 -0.060 0.000 0.984 100 Q CA 2.214 57.989 55.803 -0.046 0.000 0.846 100 Q CB -0.147 28.571 28.738 -0.033 0.000 0.902 100 Q HN 0.623 nan 8.270 nan 0.000 0.421 101 D N 0.405 120.784 120.400 -0.035 0.000 2.117 101 D HA -0.153 4.488 4.640 0.001 0.000 0.197 101 D C 1.947 178.216 176.300 -0.051 0.000 0.987 101 D CA 1.178 55.155 54.000 -0.039 0.000 0.829 101 D CB -0.239 40.550 40.800 -0.018 0.000 0.961 101 D HN 0.370 nan 8.370 nan 0.000 0.460 102 I N 0.673 121.224 120.570 -0.032 0.000 2.179 102 I HA -0.235 3.935 4.170 0.001 0.000 0.242 102 I C 2.411 178.491 176.117 -0.061 0.000 1.088 102 I CA 0.782 62.067 61.300 -0.025 0.000 1.357 102 I CB -0.177 37.834 38.000 0.018 0.000 1.051 102 I HN -0.038 nan 8.210 nan 0.000 0.409 103 I N 0.304 120.817 120.570 -0.096 0.000 2.226 103 I HA -0.310 3.861 4.170 0.001 0.000 0.245 103 I C 2.807 178.748 176.117 -0.294 0.000 1.100 103 I CA 1.240 62.407 61.300 -0.222 0.000 1.374 103 I CB -0.446 37.361 38.000 -0.321 0.000 1.057 103 I HN 0.214 nan 8.210 nan 0.000 0.413 104 R N 0.975 121.348 120.500 -0.212 0.000 2.083 104 R HA -0.202 4.139 4.340 0.001 0.000 0.237 104 R C 2.179 178.384 176.300 -0.158 0.000 1.137 104 R CA 1.610 57.604 56.100 -0.177 0.000 0.951 104 R CB -0.080 30.151 30.300 -0.115 0.000 0.851 104 R HN 0.324 nan 8.270 nan 0.000 0.434 105 E N 0.646 120.745 120.200 -0.168 0.000 2.072 105 E HA -0.169 4.182 4.350 0.001 0.000 0.191 105 E C 2.161 178.443 176.600 -0.530 0.000 0.985 105 E CA 0.953 57.190 56.400 -0.271 0.000 0.801 105 E CB -0.146 29.429 29.700 -0.209 0.000 0.750 105 E HN 0.429 nan 8.360 nan 0.000 0.452 106 L N 0.517 121.559 121.223 -0.302 0.000 2.083 106 L HA -0.172 4.169 4.340 0.001 0.000 0.209 106 L C 2.560 179.498 176.870 0.114 0.000 1.083 106 L CA 1.109 55.892 54.840 -0.096 0.000 0.752 106 L CB -0.545 41.651 42.059 0.228 0.000 0.899 106 L HN 0.071 nan 8.230 nan 0.000 0.433 107 A N 0.090 122.987 122.820 0.129 0.000 1.930 107 A HA -0.236 4.085 4.320 0.001 0.000 0.217 107 A C 2.430 180.079 177.584 0.108 0.000 1.175 107 A CA 1.617 53.782 52.037 0.213 0.000 0.627 107 A CB -0.551 18.469 19.000 0.034 0.000 0.815 107 A HN 0.357 nan 8.150 nan 0.000 0.443 108 R N -0.791 119.713 120.500 0.007 0.000 2.096 108 R HA -0.181 4.159 4.340 0.001 0.000 0.235 108 R C 1.843 178.246 176.300 0.173 0.000 1.127 108 R CA 1.844 57.974 56.100 0.051 0.000 0.968 108 R CB -0.494 29.812 30.300 0.010 0.000 0.861 108 R HN 0.796 nan 8.270 nan 0.000 0.440 109 H N -1.905 117.251 119.070 0.144 0.000 2.491 109 H HA 0.026 4.583 4.556 0.001 0.000 0.290 109 H C 1.186 176.586 175.328 0.120 0.000 1.050 109 H CA 0.370 56.524 56.048 0.177 0.000 1.309 109 H CB 0.338 30.283 29.762 0.305 0.000 1.392 109 H HN 0.619 nan 8.280 nan 0.000 0.554 110 G N -0.008 108.924 108.800 0.220 0.000 2.184 110 G HA2 -0.221 3.739 3.960 0.001 0.000 0.206 110 G HA3 -0.221 3.739 3.960 0.001 0.000 0.206 110 G C 0.384 175.324 174.900 0.067 0.000 0.995 110 G CA -0.094 45.078 45.100 0.119 0.000 0.651 110 G HN 0.615 nan 8.290 nan 0.000 0.511 111 A N 0.005 122.889 122.820 0.106 0.000 2.407 111 A HA 0.737 5.058 4.320 0.001 0.000 0.248 111 A C 1.231 178.698 177.584 -0.195 0.000 1.082 111 A CA 0.457 52.478 52.037 -0.027 0.000 0.785 111 A CB 0.341 19.384 19.000 0.071 0.000 1.020 111 A HN 0.301 nan 8.150 nan 0.000 0.489 112 R N 0.347 120.555 120.500 -0.487 0.000 2.539 112 R HA 0.142 4.482 4.340 0.001 0.000 0.342 112 R C -0.573 175.107 176.300 -1.033 0.000 0.941 112 R CA 0.181 55.779 56.100 -0.836 0.000 1.146 112 R CB 0.511 30.605 30.300 -0.342 0.000 1.541 112 R HN 0.779 nan 8.270 nan 0.000 0.525 113 R N 0.831 120.792 120.500 -0.898 0.000 2.483 113 R HA 0.474 4.815 4.340 0.001 0.000 0.303 113 R C -1.289 174.595 176.300 -0.692 0.000 0.987 113 R CA -0.741 54.758 56.100 -1.003 0.000 0.881 113 R CB 2.094 31.580 30.300 -1.356 0.000 1.177 113 R HN -0.166 nan 8.270 nan 0.000 0.451 114 L N 2.716 123.748 121.223 -0.318 0.000 2.436 114 L HA 0.524 4.864 4.340 0.001 0.000 0.268 114 L C -1.438 175.559 176.870 0.212 0.000 0.974 114 L CA -0.730 54.122 54.840 0.019 0.000 0.826 114 L CB 2.442 44.646 42.059 0.241 0.000 1.291 114 L HN 0.344 nan 8.230 nan 0.000 0.406 115 V N 6.208 126.228 119.914 0.176 0.000 2.357 115 V HA 0.437 4.557 4.120 0.001 0.000 0.284 115 V C -0.161 176.015 176.094 0.136 0.000 1.018 115 V CA -0.442 61.976 62.300 0.197 0.000 0.841 115 V CB 1.457 33.384 31.823 0.174 0.000 0.991 115 V HN 0.601 nan 8.190 nan 0.000 0.437 116 L N 5.714 127.013 121.223 0.126 0.000 2.262 116 L HA 0.533 4.874 4.340 0.001 0.000 0.288 116 L C -0.035 176.884 176.870 0.082 0.000 1.035 116 L CA 0.039 54.941 54.840 0.103 0.000 0.820 116 L CB 1.152 43.269 42.059 0.096 0.000 1.204 116 L HN 0.624 nan 8.230 nan 0.000 0.424 117 M N 4.460 124.111 119.600 0.085 0.000 2.055 117 M HA 0.274 4.755 4.480 0.001 0.000 0.347 117 M C -0.449 175.913 176.300 0.103 0.000 1.123 117 M CA -0.496 54.852 55.300 0.079 0.000 1.035 117 M CB 0.746 33.398 32.600 0.086 0.000 1.484 117 M HN 0.451 nan 8.290 nan 0.000 0.428 118 N N 2.758 121.491 118.700 0.054 0.000 2.529 118 N HA 0.443 5.183 4.740 0.001 0.000 0.278 118 N C 0.441 176.051 175.510 0.167 0.000 1.146 118 N CA 0.227 53.333 53.050 0.094 0.000 0.980 118 N CB 1.464 39.965 38.487 0.023 0.000 1.124 118 N HN 0.748 nan 8.380 nan 0.000 0.458 119 G N 0.614 109.638 108.800 0.374 0.000 3.274 119 G HA2 -0.014 3.947 3.960 0.001 0.000 0.250 119 G HA3 -0.014 3.947 3.960 0.001 0.000 0.250 119 G C -0.626 174.725 174.900 0.752 0.000 1.024 119 G CA -0.015 45.472 45.100 0.645 0.000 0.840 119 G HN 0.688 nan 8.290 nan 0.000 0.522 120 H N -0.581 118.786 119.070 0.496 0.000 2.860 120 H HA 0.373 4.930 4.556 0.002 0.000 0.312 120 H C 0.647 176.253 175.328 0.463 0.000 0.995 120 H CA -1.383 54.922 56.048 0.429 0.000 1.311 120 H CB 0.651 30.593 29.762 0.301 0.000 1.478 120 H HN -0.004 nan 8.280 nan 0.000 0.508 121 Y N 3.796 124.194 120.300 0.162 0.000 2.062 121 Y HA -0.335 4.215 4.550 0.000 0.000 0.276 121 Y C 1.552 177.434 175.900 -0.031 0.000 1.189 121 Y CA 2.611 60.780 58.100 0.115 0.000 1.130 121 Y CB 0.156 38.578 38.460 -0.064 0.000 0.959 121 Y HN 0.727 nan 8.280 nan 0.000 0.499 122 E N -0.036 120.004 120.200 -0.266 0.000 2.401 122 E HA -0.170 4.181 4.350 0.001 0.000 0.199 122 E C 1.685 178.365 176.600 0.133 0.000 1.023 122 E CA 1.020 57.378 56.400 -0.070 0.000 0.859 122 E CB -0.264 29.462 29.700 0.043 0.000 0.780 122 E HN 0.493 nan 8.360 nan 0.000 0.523 123 N N -0.296 118.470 118.700 0.110 0.000 2.270 123 N HA -0.049 4.692 4.740 0.001 0.000 0.181 123 N C 1.455 177.053 175.510 0.146 0.000 1.016 123 N CA 0.764 53.978 53.050 0.274 0.000 0.870 123 N CB -0.228 38.434 38.487 0.291 0.000 0.979 123 N HN 0.002 nan 8.380 nan 0.000 0.431 124 S N 1.242 116.927 115.700 -0.024 0.000 2.412 124 S HA -0.217 4.254 4.470 0.001 0.000 0.246 124 S C 1.821 176.323 174.600 -0.164 0.000 1.073 124 S CA 1.478 59.608 58.200 -0.117 0.000 1.186 124 S CB -0.244 62.812 63.200 -0.240 0.000 1.084 124 S HN 0.297 nan 8.310 nan 0.000 0.434 125 M N -0.182 119.228 119.600 -0.317 0.000 2.296 125 M HA 0.078 4.559 4.480 0.001 0.000 0.265 125 M C 1.734 177.703 176.300 -0.551 0.000 1.064 125 M CA 1.142 56.158 55.300 -0.473 0.000 1.109 125 M CB -1.454 30.765 32.600 -0.635 0.000 1.396 125 M HN 0.301 nan 8.290 nan 0.000 0.430 126 F N -0.242 119.624 119.950 -0.140 0.000 2.416 126 F HA 0.020 4.548 4.527 0.002 0.000 0.296 126 F C 2.240 178.009 175.800 -0.051 0.000 1.099 126 F CA 0.526 58.460 58.000 -0.109 0.000 1.427 126 F CB -0.645 38.281 39.000 -0.125 0.000 1.079 126 F HN 0.012 nan 8.300 nan 0.000 0.536 127 I N -0.704 119.919 120.570 0.088 0.000 2.252 127 I HA -0.224 3.947 4.170 0.001 0.000 0.245 127 I C 2.269 178.390 176.117 0.006 0.000 1.102 127 I CA 0.748 62.086 61.300 0.063 0.000 1.385 127 I CB -0.456 37.579 38.000 0.057 0.000 1.064 127 I HN -0.078 nan 8.210 nan 0.000 0.414 128 V N 0.875 120.760 119.914 -0.048 0.000 2.287 128 V HA -0.300 3.821 4.120 0.001 0.000 0.248 128 V C 2.530 178.586 176.094 -0.064 0.000 1.053 128 V CA 2.262 64.522 62.300 -0.067 0.000 1.027 128 V CB -0.583 31.173 31.823 -0.110 0.000 0.646 128 V HN 0.438 nan 8.190 nan 0.000 0.447 129 E N 0.780 120.931 120.200 -0.081 0.000 2.106 129 E HA -0.110 4.241 4.350 0.001 0.000 0.192 129 E C 2.172 178.756 176.600 -0.026 0.000 0.984 129 E CA 1.512 57.877 56.400 -0.059 0.000 0.806 129 E CB -0.727 28.937 29.700 -0.060 0.000 0.750 129 E HN 0.478 nan 8.360 nan 0.000 0.458 130 G N 0.673 109.473 108.800 0.000 0.000 2.418 130 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 130 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 130 G C 1.678 176.559 174.900 -0.031 0.000 1.158 130 G CA 0.988 46.088 45.100 0.000 0.000 0.771 130 G HN 0.328 nan 8.290 nan 0.000 0.545 131 I N 0.654 121.207 120.570 -0.027 0.000 2.179 131 I HA -0.137 4.034 4.170 0.001 0.000 0.242 131 I C 2.434 178.514 176.117 -0.063 0.000 1.088 131 I CA 1.602 62.878 61.300 -0.040 0.000 1.357 131 I CB -0.234 37.761 38.000 -0.008 0.000 1.051 131 I HN 0.155 nan 8.210 nan 0.000 0.409 132 D N 0.970 121.337 120.400 -0.055 0.000 2.097 132 D HA -0.173 4.468 4.640 0.001 0.000 0.195 132 D C 2.266 178.512 176.300 -0.089 0.000 0.989 132 D CA 1.326 55.286 54.000 -0.066 0.000 0.827 132 D CB -0.026 40.739 40.800 -0.058 0.000 0.966 132 D HN 0.204 nan 8.370 nan 0.000 0.456 133 L N -0.070 121.107 121.223 -0.077 0.000 2.083 133 L HA -0.101 4.239 4.340 0.001 0.000 0.209 133 L C 2.552 179.349 176.870 -0.121 0.000 1.083 133 L CA 1.043 55.833 54.840 -0.084 0.000 0.752 133 L CB -0.526 41.503 42.059 -0.049 0.000 0.899 133 L HN 0.105 nan 8.230 nan 0.000 0.433 134 A N 0.193 122.937 122.820 -0.127 0.000 1.872 134 A HA -0.110 4.211 4.320 0.001 0.000 0.214 134 A C 2.228 179.682 177.584 -0.215 0.000 1.187 134 A CA 1.105 53.038 52.037 -0.173 0.000 0.614 134 A CB -0.602 18.278 19.000 -0.200 0.000 0.826 134 A HN 0.332 nan 8.150 nan 0.000 0.442 135 L N -0.832 120.275 121.223 -0.192 0.000 2.131 135 L HA -0.170 4.171 4.340 0.001 0.000 0.210 135 L C 2.770 179.510 176.870 -0.217 0.000 1.092 135 L CA 1.572 56.307 54.840 -0.175 0.000 0.759 135 L CB -0.487 41.511 42.059 -0.101 0.000 0.903 135 L HN 0.509 nan 8.230 nan 0.000 0.435 136 R N 0.663 121.004 120.500 -0.264 0.000 2.073 136 R HA -0.192 4.149 4.340 0.001 0.000 0.234 136 R C 2.064 177.909 176.300 -0.758 0.000 1.134 136 R CA 1.684 57.511 56.100 -0.454 0.000 0.952 136 R CB -0.094 29.989 30.300 -0.363 0.000 0.850 136 R HN 0.381 nan 8.270 nan 0.000 0.433 137 E N 0.457 120.377 120.200 -0.467 0.000 2.077 137 E HA -0.173 4.178 4.350 0.001 0.000 0.193 137 E C 2.128 178.608 176.600 -0.200 0.000 0.989 137 E CA 1.334 57.547 56.400 -0.311 0.000 0.800 137 E CB -0.066 29.559 29.700 -0.124 0.000 0.746 137 E HN 0.374 nan 8.360 nan 0.000 0.452 138 L N 0.434 121.544 121.223 -0.188 0.000 2.079 138 L HA -0.213 4.127 4.340 0.001 0.000 0.210 138 L C 2.719 179.550 176.870 -0.065 0.000 1.081 138 L CA 1.177 55.953 54.840 -0.106 0.000 0.752 138 L CB -0.419 41.568 42.059 -0.120 0.000 0.896 138 L HN 0.095 nan 8.230 nan 0.000 0.433 139 R N -0.599 119.820 120.500 -0.135 0.000 2.081 139 R HA -0.206 4.135 4.340 0.001 0.000 0.235 139 R C 2.344 178.692 176.300 0.080 0.000 1.131 139 R CA 1.575 57.638 56.100 -0.061 0.000 0.960 139 R CB -0.209 30.012 30.300 -0.131 0.000 0.856 139 R HN 0.208 nan 8.270 nan 0.000 0.436 140 Y N -0.353 119.944 120.300 -0.005 0.000 2.352 140 Y HA 0.065 4.615 4.550 0.001 0.000 0.292 140 Y C 2.013 177.912 175.900 -0.001 0.000 1.136 140 Y CA 0.486 58.584 58.100 -0.004 0.000 1.227 140 Y CB -0.540 37.914 38.460 -0.009 0.000 0.991 140 Y HN 0.200 nan 8.280 nan 0.000 0.545 141 A N -0.710 122.194 122.820 0.140 0.000 2.278 141 A HA 0.459 4.780 4.320 0.001 0.000 0.212 141 A C 1.975 179.598 177.584 0.065 0.000 1.213 141 A CA 0.651 52.738 52.037 0.083 0.000 0.840 141 A CB -0.973 18.057 19.000 0.050 0.000 0.866 141 A HN 0.529 nan 8.150 nan 0.000 0.489 142 G N -0.697 108.147 108.800 0.072 0.000 2.143 142 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 142 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 142 G C -0.004 174.927 174.900 0.051 0.000 0.991 142 G CA 0.399 45.534 45.100 0.058 0.000 0.689 142 G HN 0.511 nan 8.290 nan 0.000 0.522 143 I N 0.236 120.835 120.570 0.047 0.000 2.355 143 I HA 0.358 4.529 4.170 0.001 0.000 0.288 143 I C 0.847 176.998 176.117 0.056 0.000 0.999 143 I CA -0.423 60.911 61.300 0.058 0.000 1.163 143 I CB 1.650 39.691 38.000 0.068 0.000 1.316 143 I HN 0.109 nan 8.210 nan 0.000 0.454 144 Q N 3.613 123.452 119.800 0.065 0.000 2.118 144 Q HA 0.052 4.392 4.340 0.001 0.000 0.219 144 Q C -0.090 175.960 176.000 0.084 0.000 0.794 144 Q CA -0.039 55.802 55.803 0.064 0.000 1.035 144 Q CB 0.834 29.599 28.738 0.044 0.000 1.177 144 Q HN 0.721 nan 8.270 nan 0.000 0.478 145 D N -0.449 120.011 120.400 0.100 0.000 2.402 145 D HA 0.001 4.641 4.640 0.001 0.000 0.216 145 D C -0.174 176.191 176.300 0.109 0.000 1.128 145 D CA -0.408 53.644 54.000 0.087 0.000 0.833 145 D CB -0.186 40.645 40.800 0.051 0.000 0.971 145 D HN -0.021 nan 8.370 nan 0.000 0.503 146 F N 2.109 122.074 119.950 0.024 0.000 2.424 146 F HA 0.348 4.875 4.527 0.001 0.000 0.356 146 F C 0.237 176.073 175.800 0.059 0.000 1.110 146 F CA -0.725 57.291 58.000 0.027 0.000 1.161 146 F CB 0.950 39.955 39.000 0.008 0.000 1.115 146 F HN -0.285 nan 8.300 nan 0.000 0.507 147 K N 5.380 125.846 120.400 0.110 0.000 2.270 147 K HA 0.715 5.036 4.320 0.001 0.000 0.255 147 K C -1.949 174.867 176.600 0.358 0.000 0.936 147 K CA -0.711 55.734 56.287 0.264 0.000 0.809 147 K CB 1.642 34.325 32.500 0.305 0.000 1.131 147 K HN 0.492 nan 8.250 nan 0.000 0.427 148 V N 3.851 123.970 119.914 0.341 0.000 2.540 148 V HA 0.403 4.524 4.120 0.001 0.000 0.302 148 V C -0.786 175.433 176.094 0.207 0.000 1.035 148 V CA -0.976 61.520 62.300 0.326 0.000 0.873 148 V CB 1.823 33.806 31.823 0.266 0.000 0.992 148 V HN 0.530 nan 8.190 nan 0.000 0.428 149 V N 5.002 125.046 119.914 0.216 0.000 2.417 149 V HA 0.559 4.680 4.120 0.001 0.000 0.291 149 V C -0.322 175.833 176.094 0.103 0.000 1.024 149 V CA -0.577 61.776 62.300 0.089 0.000 0.861 149 V CB 1.913 33.749 31.823 0.022 0.000 0.985 149 V HN 0.636 nan 8.190 nan 0.000 0.436 150 V N 7.873 127.823 119.914 0.060 0.000 2.604 150 V HA 0.887 5.008 4.120 0.001 0.000 0.305 150 V C -0.999 175.109 176.094 0.023 0.000 1.043 150 V CA -0.362 61.965 62.300 0.046 0.000 0.888 150 V CB 1.705 33.543 31.823 0.026 0.000 0.995 150 V HN 0.864 nan 8.190 nan 0.000 0.429 151 L N 3.595 124.825 121.223 0.012 0.000 2.710 151 L HA 0.791 5.132 4.340 0.001 0.000 0.260 151 L C -0.806 175.980 176.870 -0.140 0.000 0.993 151 L CA -0.440 54.389 54.840 -0.019 0.000 0.877 151 L CB 1.905 44.051 42.059 0.145 0.000 1.461 151 L HN 0.381 nan 8.230 nan 0.000 0.413 152 S N 0.291 115.771 115.700 -0.367 0.000 2.456 152 S HA 0.345 4.816 4.470 0.001 0.000 0.316 152 S C 0.378 174.465 174.600 -0.854 0.000 1.089 152 S CA -0.333 57.321 58.200 -0.910 0.000 1.101 152 S CB 0.709 62.955 63.200 -1.589 0.000 0.995 152 S HN 0.833 nan 8.310 nan 0.000 0.468 153 Y N 2.159 122.184 120.300 -0.458 0.000 2.181 153 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 153 Y C 1.693 177.621 175.900 0.047 0.000 1.179 153 Y CA 1.738 59.772 58.100 -0.109 0.000 1.179 153 Y CB -0.990 37.480 38.460 0.015 0.000 0.973 153 Y HN 0.831 nan 8.280 nan 0.000 0.519 154 W N 1.189 122.171 121.300 -0.530 0.000 2.392 154 W HA -0.010 4.650 4.660 0.000 0.000 0.279 154 W C 1.137 177.490 176.519 -0.276 0.000 1.225 154 W CA 0.823 57.905 57.345 -0.438 0.000 1.233 154 W CB -0.980 27.752 29.460 -1.213 0.000 1.122 154 W HN -0.043 nan 8.180 nan 0.000 0.561 155 D N 0.709 120.902 120.400 -0.345 0.000 2.354 155 D HA -0.158 4.482 4.640 0.001 0.000 0.216 155 D C 1.205 177.485 176.300 -0.032 0.000 0.970 155 D CA 1.048 54.976 54.000 -0.120 0.000 0.905 155 D CB -0.593 40.058 40.800 -0.248 0.000 0.903 155 D HN 0.258 nan 8.370 nan 0.000 0.508 156 F N 0.059 120.038 119.950 0.049 0.000 2.797 156 F HA 0.031 4.560 4.527 0.002 0.000 0.302 156 F C 1.068 176.982 175.800 0.190 0.000 1.130 156 F CA 0.110 58.176 58.000 0.110 0.000 1.387 156 F CB 0.429 39.489 39.000 0.100 0.000 1.107 156 F HN -0.292 nan 8.300 nan 0.000 0.577 157 V N 2.162 122.329 119.914 0.422 0.000 2.218 157 V HA 0.111 4.232 4.120 0.001 0.000 0.261 157 V C 0.642 176.961 176.094 0.375 0.000 1.142 157 V CA -0.106 62.460 62.300 0.443 0.000 0.965 157 V CB -0.038 32.200 31.823 0.693 0.000 1.190 157 V HN 0.363 nan 8.190 nan 0.000 0.478 158 K N 0.644 121.178 120.400 0.223 0.000 2.491 158 K HA 0.232 4.553 4.320 0.001 0.000 0.211 158 K C 0.332 176.980 176.600 0.080 0.000 1.210 158 K CA -0.504 55.872 56.287 0.148 0.000 1.003 158 K CB 0.607 33.177 32.500 0.117 0.000 1.009 158 K HN 0.444 nan 8.250 nan 0.000 0.577 159 D N 3.162 123.613 120.400 0.085 0.000 2.434 159 D HA 0.052 4.693 4.640 0.001 0.000 0.252 159 D C -1.603 174.718 176.300 0.035 0.000 1.185 159 D CA -1.617 52.418 54.000 0.058 0.000 0.886 159 D CB 1.427 42.267 40.800 0.066 0.000 1.148 159 D HN -0.075 nan 8.370 nan 0.000 0.483 160 P HA -0.196 nan 4.420 nan 0.000 0.216 160 P C 0.886 178.197 177.300 0.018 0.000 1.150 160 P CA 1.771 64.880 63.100 0.015 0.000 0.843 160 P CB 0.101 31.814 31.700 0.021 0.000 0.787 161 A N -0.696 122.139 122.820 0.025 0.000 1.883 161 A HA -0.182 4.139 4.320 0.001 0.000 0.217 161 A C 2.333 179.934 177.584 0.028 0.000 1.186 161 A CA 2.057 54.110 52.037 0.026 0.000 0.624 161 A CB -1.720 17.296 19.000 0.026 0.000 0.822 161 A HN 0.033 nan 8.150 nan 0.000 0.444 162 V N 0.678 120.613 119.914 0.035 0.000 2.295 162 V HA -0.250 3.871 4.120 0.001 0.000 0.246 162 V C 2.456 178.573 176.094 0.039 0.000 1.049 162 V CA 1.746 64.072 62.300 0.043 0.000 1.024 162 V CB -0.732 31.134 31.823 0.072 0.000 0.648 162 V HN 0.511 nan 8.190 nan 0.000 0.447 163 I N 0.065 120.642 120.570 0.011 0.000 2.208 163 I HA -0.312 3.858 4.170 0.001 0.000 0.245 163 I C 2.565 178.723 176.117 0.067 0.000 1.097 163 I CA 1.949 63.228 61.300 -0.035 0.000 1.363 163 I CB -1.247 36.636 38.000 -0.195 0.000 1.051 163 I HN 0.485 nan 8.210 nan 0.000 0.413 164 Q N 0.663 120.492 119.800 0.047 0.000 2.084 164 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 164 Q C 2.235 178.268 176.000 0.055 0.000 0.978 164 Q CA 1.653 57.495 55.803 0.065 0.000 0.844 164 Q CB 0.039 28.802 28.738 0.042 0.000 0.898 164 Q HN 0.558 nan 8.270 nan 0.000 0.426 165 Q N -0.170 119.648 119.800 0.030 0.000 2.124 165 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 165 Q C 2.128 178.110 176.000 -0.029 0.000 0.977 165 Q CA 1.159 56.964 55.803 0.004 0.000 0.850 165 Q CB 0.064 28.802 28.738 0.000 0.000 0.901 165 Q HN 0.431 nan 8.270 nan 0.000 0.429 166 L N -1.188 120.018 121.223 -0.029 0.000 2.131 166 L HA -0.061 4.280 4.340 0.001 0.000 0.206 166 L C 0.274 176.903 176.870 -0.401 0.000 1.087 166 L CA 0.662 55.387 54.840 -0.191 0.000 0.767 166 L CB 0.217 42.200 42.059 -0.125 0.000 0.917 166 L HN 0.200 nan 8.230 nan 0.000 0.441 167 Y N -1.379 118.921 120.300 0.002 0.000 2.658 167 Y HA 0.289 4.840 4.550 0.002 0.000 0.362 167 Y C -1.747 174.177 175.900 0.039 0.000 1.017 167 Y CA -2.249 55.882 58.100 0.051 0.000 1.134 167 Y CB 0.135 38.672 38.460 0.128 0.000 1.144 167 Y HN -0.082 nan 8.280 nan 0.000 0.655 168 P HA -0.203 nan 4.420 nan 0.000 0.217 168 P C 0.523 177.870 177.300 0.079 0.000 1.148 168 P CA 1.707 64.845 63.100 0.065 0.000 0.834 168 P CB 0.350 32.065 31.700 0.024 0.000 0.783 169 E N -0.970 119.291 120.200 0.100 0.000 2.419 169 E HA 0.355 4.706 4.350 0.001 0.000 0.190 169 E C 0.485 177.149 176.600 0.106 0.000 1.040 169 E CA -0.144 56.307 56.400 0.086 0.000 0.900 169 E CB -0.065 29.675 29.700 0.068 0.000 1.054 169 E HN 0.124 nan 8.360 nan 0.000 0.462 170 G N 1.541 110.431 108.800 0.150 0.000 2.697 170 G HA2 -0.191 3.770 3.960 0.001 0.000 0.686 170 G HA3 -0.191 3.770 3.960 0.001 0.000 0.686 170 G C -1.270 173.748 174.900 0.196 0.000 1.179 170 G CA -1.015 44.168 45.100 0.139 0.000 0.765 170 G HN 0.106 nan 8.290 nan 0.000 0.649 171 F N 1.889 121.774 119.950 -0.108 0.000 2.436 171 F HA 0.725 5.253 4.527 0.002 0.000 0.340 171 F C 0.819 176.447 175.800 -0.286 0.000 1.113 171 F CA -1.722 56.062 58.000 -0.360 0.000 1.022 171 F CB 1.550 40.266 39.000 -0.474 0.000 1.128 171 F HN 0.281 nan 8.300 nan 0.000 0.466 172 L N 4.481 125.226 121.223 -0.796 0.000 2.640 172 L HA 0.494 4.835 4.340 0.001 0.000 0.230 172 L C 0.764 177.077 176.870 -0.928 0.000 1.123 172 L CA 0.523 54.980 54.840 -0.639 0.000 0.900 172 L CB -0.652 41.191 42.059 -0.359 0.000 1.146 172 L HN 0.898 nan 8.230 nan 0.000 0.484 173 G N -1.957 105.655 108.800 -1.981 0.000 2.570 173 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 173 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 173 G C -0.076 174.217 174.900 -1.011 0.000 1.257 173 G CA -0.658 43.539 45.100 -1.505 0.000 0.846 173 G HN -0.149 nan 8.290 nan 0.000 0.627 174 F N 0.887 120.635 119.950 -0.338 0.000 2.661 174 F HA 0.088 4.615 4.527 0.001 0.000 0.298 174 F C 2.468 178.075 175.800 -0.321 0.000 1.137 174 F CA 1.384 59.244 58.000 -0.233 0.000 1.454 174 F CB -0.296 38.565 39.000 -0.232 0.000 1.103 174 F HN 0.652 nan 8.300 nan 0.000 0.577 175 D N 1.069 121.380 120.400 -0.148 0.000 2.190 175 D HA -0.245 4.396 4.640 0.001 0.000 0.200 175 D C 1.569 177.794 176.300 -0.124 0.000 0.992 175 D CA 1.657 55.548 54.000 -0.181 0.000 0.854 175 D CB -0.866 39.847 40.800 -0.144 0.000 0.936 175 D HN 0.527 nan 8.370 nan 0.000 0.462 176 I N -2.961 117.555 120.570 -0.089 0.000 3.904 176 I HA 0.233 4.404 4.170 0.001 0.000 0.333 176 I C 0.136 176.281 176.117 0.047 0.000 1.361 176 I CA -0.283 61.016 61.300 -0.001 0.000 1.116 176 I CB 0.129 38.125 38.000 -0.007 0.000 1.028 176 I HN -0.272 nan 8.210 nan 0.000 0.398 177 E N 2.759 122.973 120.200 0.024 0.000 2.110 177 E HA 0.102 4.452 4.350 0.001 0.000 0.300 177 E C -0.896 175.748 176.600 0.073 0.000 1.278 177 E CA 0.064 56.522 56.400 0.097 0.000 1.365 177 E CB -0.395 29.398 29.700 0.155 0.000 1.283 177 E HN 0.458 nan 8.360 nan 0.000 0.490 178 H N -0.522 118.557 119.070 0.015 0.000 2.762 178 H HA 0.382 4.939 4.556 0.001 0.000 0.310 178 H C 0.940 176.314 175.328 0.077 0.000 1.004 178 H CA 0.284 56.329 56.048 -0.005 0.000 1.267 178 H CB 0.656 30.366 29.762 -0.086 0.000 1.437 178 H HN 0.413 nan 8.280 nan 0.000 0.498 179 G N 3.207 111.895 108.800 -0.187 0.000 2.153 179 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 179 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 179 G C 0.638 175.643 174.900 0.174 0.000 0.994 179 G CA 0.475 45.567 45.100 -0.014 0.000 0.698 179 G HN 1.028 nan 8.290 nan 0.000 0.521 180 G N -1.319 107.582 108.800 0.168 0.000 2.695 180 G HA2 0.548 4.508 3.960 0.001 0.000 0.213 180 G HA3 0.548 4.508 3.960 0.001 0.000 0.213 180 G C 1.306 176.332 174.900 0.210 0.000 1.406 180 G CA 0.490 45.694 45.100 0.173 0.000 1.049 180 G HN 0.652 nan 8.290 nan 0.000 0.573 181 V N -0.415 119.628 119.914 0.216 0.000 2.287 181 V HA -0.160 3.961 4.120 0.001 0.000 0.248 181 V C 2.322 178.543 176.094 0.211 0.000 1.053 181 V CA 2.173 64.566 62.300 0.156 0.000 1.027 181 V CB -0.831 31.038 31.823 0.078 0.000 0.646 181 V HN 0.512 nan 8.190 nan 0.000 0.447 182 F N 1.072 121.170 119.950 0.246 0.000 2.026 182 F HA -0.229 4.300 4.527 0.002 0.000 0.296 182 F C 2.554 178.494 175.800 0.233 0.000 1.133 182 F CA 2.417 60.589 58.000 0.286 0.000 1.188 182 F CB -0.289 38.969 39.000 0.430 0.000 0.968 182 F HN 0.189 nan 8.300 nan 0.000 0.476 183 E N -1.029 119.485 120.200 0.523 0.000 2.106 183 E HA -0.160 4.191 4.350 0.001 0.000 0.192 183 E C 2.076 178.795 176.600 0.198 0.000 0.984 183 E CA 1.671 58.296 56.400 0.375 0.000 0.806 183 E CB -0.365 29.542 29.700 0.345 0.000 0.750 183 E HN 0.404 nan 8.360 nan 0.000 0.458 184 T N 0.699 115.369 114.554 0.194 0.000 2.746 184 T HA -0.127 4.223 4.350 0.001 0.000 0.267 184 T C 2.155 176.905 174.700 0.084 0.000 1.039 184 T CA 1.305 63.501 62.100 0.159 0.000 1.142 184 T CB -0.168 68.837 68.868 0.229 0.000 0.866 184 T HN 0.032 nan 8.240 nan 0.000 0.444 185 S N 1.172 116.897 115.700 0.041 0.000 2.356 185 S HA 0.056 4.526 4.470 0.001 0.000 0.223 185 S C 2.023 176.598 174.600 -0.040 0.000 1.032 185 S CA 0.777 58.960 58.200 -0.028 0.000 1.005 185 S CB -0.472 62.672 63.200 -0.093 0.000 0.867 185 S HN 0.333 nan 8.310 nan 0.000 0.449 186 L N 0.827 122.024 121.223 -0.044 0.000 2.046 186 L HA -0.119 4.222 4.340 0.001 0.000 0.208 186 L C 2.523 179.398 176.870 0.008 0.000 1.077 186 L CA 0.991 55.809 54.840 -0.037 0.000 0.747 186 L CB -0.365 41.694 42.059 0.000 0.000 0.896 186 L HN 0.350 nan 8.230 nan 0.000 0.432 187 M N -0.788 118.843 119.600 0.052 0.000 2.175 187 M HA -0.186 4.295 4.480 0.001 0.000 0.264 187 M C 2.292 178.624 176.300 0.052 0.000 1.063 187 M CA 1.615 56.965 55.300 0.084 0.000 1.119 187 M CB -0.829 31.815 32.600 0.074 0.000 1.377 187 M HN 0.265 nan 8.290 nan 0.000 0.415 188 L N -0.526 120.714 121.223 0.027 0.000 2.201 188 L HA -0.135 4.205 4.340 0.001 0.000 0.212 188 L C 2.387 179.244 176.870 -0.023 0.000 1.105 188 L CA 0.877 55.723 54.840 0.010 0.000 0.775 188 L CB -0.625 41.438 42.059 0.007 0.000 0.913 188 L HN 0.241 nan 8.230 nan 0.000 0.440 189 A N -1.130 121.664 122.820 -0.042 0.000 2.147 189 A HA 0.156 4.476 4.320 0.001 0.000 0.211 189 A C 1.981 179.492 177.584 -0.122 0.000 1.160 189 A CA 0.496 52.490 52.037 -0.072 0.000 0.781 189 A CB 0.085 19.042 19.000 -0.072 0.000 0.842 189 A HN 0.353 nan 8.150 nan 0.000 0.475 190 L N -3.377 117.756 121.223 -0.150 0.000 2.586 190 L HA 0.242 4.582 4.340 0.001 0.000 0.204 190 L C 0.005 176.508 176.870 -0.611 0.000 1.053 190 L CA 0.420 55.037 54.840 -0.372 0.000 0.856 190 L CB 0.402 42.261 42.059 -0.333 0.000 1.192 190 L HN 0.342 nan 8.230 nan 0.000 0.484 191 Y N 0.266 120.550 120.300 -0.028 0.000 2.470 191 Y HA 0.265 4.816 4.550 0.001 0.000 0.352 191 Y C -1.740 174.146 175.900 -0.023 0.000 0.967 191 Y CA -2.104 55.980 58.100 -0.028 0.000 1.121 191 Y CB 0.006 38.444 38.460 -0.036 0.000 1.149 191 Y HN -0.051 nan 8.280 nan 0.000 0.641 192 P HA -0.207 nan 4.420 nan 0.000 0.217 192 P C 0.549 177.881 177.300 0.052 0.000 1.148 192 P CA 1.676 64.802 63.100 0.043 0.000 0.828 192 P CB 0.559 32.265 31.700 0.010 0.000 0.783 193 D N -0.317 120.120 120.400 0.061 0.000 2.350 193 D HA -0.023 4.618 4.640 0.001 0.000 0.216 193 D C 1.653 177.978 176.300 0.041 0.000 0.968 193 D CA 0.696 54.724 54.000 0.047 0.000 0.894 193 D CB -0.159 40.669 40.800 0.047 0.000 0.909 193 D HN 0.330 nan 8.370 nan 0.000 0.520 194 L N 0.416 121.671 121.223 0.053 0.000 2.700 194 L HA 0.156 4.496 4.340 0.001 0.000 0.234 194 L C -0.103 176.767 176.870 0.000 0.000 1.156 194 L CA -0.064 54.784 54.840 0.012 0.000 0.946 194 L CB 0.756 42.807 42.059 -0.013 0.000 1.216 194 L HN -0.265 nan 8.230 nan 0.000 0.493 195 V N -0.609 119.321 119.914 0.028 0.000 2.531 195 V HA 0.312 4.433 4.120 0.001 0.000 0.301 195 V C -0.872 175.260 176.094 0.065 0.000 1.034 195 V CA -0.687 61.638 62.300 0.041 0.000 0.865 195 V CB 2.292 34.156 31.823 0.068 0.000 0.995 195 V HN 0.055 nan 8.190 nan 0.000 0.424 196 D N 4.650 125.106 120.400 0.094 0.000 2.483 196 D HA 0.208 4.848 4.640 0.001 0.000 0.281 196 D C 0.955 177.339 176.300 0.140 0.000 1.174 196 D CA -0.428 53.630 54.000 0.097 0.000 0.938 196 D CB 1.961 42.813 40.800 0.085 0.000 1.002 196 D HN 0.289 nan 8.370 nan 0.000 0.501 197 L N 2.086 123.376 121.223 0.111 0.000 2.129 197 L HA -0.203 4.137 4.340 0.001 0.000 0.212 197 L C 2.040 178.929 176.870 0.032 0.000 1.087 197 L CA 1.785 56.669 54.840 0.073 0.000 0.757 197 L CB -0.263 41.818 42.059 0.036 0.000 0.896 197 L HN 0.318 nan 8.230 nan 0.000 0.434 198 D N -1.231 119.195 120.400 0.042 0.000 2.309 198 D HA -0.238 4.403 4.640 0.001 0.000 0.212 198 D C 1.710 178.039 176.300 0.048 0.000 0.968 198 D CA 0.840 54.858 54.000 0.031 0.000 0.882 198 D CB -0.277 40.542 40.800 0.032 0.000 0.918 198 D HN 0.417 nan 8.370 nan 0.000 0.503 199 R N 0.447 121.000 120.500 0.088 0.000 2.310 199 R HA 0.159 4.500 4.340 0.001 0.000 0.202 199 R C 0.466 176.838 176.300 0.119 0.000 0.933 199 R CA -0.196 55.984 56.100 0.134 0.000 1.054 199 R CB 0.483 30.895 30.300 0.188 0.000 0.985 199 R HN 0.039 nan 8.270 nan 0.000 0.489 200 V N 2.079 121.993 119.914 0.000 0.000 2.694 200 V HA -0.039 4.081 4.120 0.001 0.000 0.306 200 V C 0.431 176.464 176.094 -0.102 0.000 1.054 200 V CA 0.355 62.556 62.300 -0.166 0.000 1.161 200 V CB 1.393 33.020 31.823 -0.326 0.000 0.916 200 V HN -0.075 nan 8.190 nan 0.000 0.490 201 V N 4.251 124.091 119.914 -0.125 0.000 2.333 201 V HA 0.179 4.300 4.120 0.001 0.000 0.274 201 V C 0.362 176.363 176.094 -0.155 0.000 1.028 201 V CA -0.405 61.850 62.300 -0.075 0.000 0.851 201 V CB 1.364 33.164 31.823 -0.039 0.000 1.000 201 V HN 0.941 nan 8.190 nan 0.000 0.456 202 D N 4.009 124.333 120.400 -0.127 0.000 2.801 202 D HA 0.106 4.747 4.640 0.001 0.000 0.232 202 D C 0.493 176.712 176.300 -0.135 0.000 1.128 202 D CA -0.213 53.683 54.000 -0.174 0.000 1.003 202 D CB -0.329 40.409 40.800 -0.103 0.000 1.110 202 D HN 0.801 nan 8.370 nan 0.000 0.477 203 H N -0.583 118.459 119.070 -0.046 0.000 2.505 203 H HA 0.549 5.106 4.556 0.001 0.000 0.355 203 H C -2.287 173.017 175.328 -0.038 0.000 1.179 203 H CA -2.135 53.890 56.048 -0.040 0.000 1.343 203 H CB -0.367 29.371 29.762 -0.041 0.000 1.501 203 H HN -0.004 nan 8.280 nan 0.000 0.569 204 P HA 0.144 nan 4.420 nan 0.000 0.272 204 P C -2.569 174.826 177.300 0.159 0.000 1.230 204 P CA -1.296 61.853 63.100 0.082 0.000 0.788 204 P CB -0.055 31.663 31.700 0.030 0.000 0.949 205 P HA 0.019 nan 4.420 nan 0.000 0.264 205 P C -0.204 177.090 177.300 -0.010 0.000 1.183 205 P CA 0.496 63.624 63.100 0.048 0.000 0.763 205 P CB 0.054 31.747 31.700 -0.013 0.000 0.807 206 A N 3.049 125.852 122.820 -0.029 0.000 2.477 206 A HA 0.468 4.788 4.320 0.001 0.000 0.246 206 A C 0.468 177.851 177.584 -0.336 0.000 1.078 206 A CA 0.341 52.232 52.037 -0.244 0.000 0.770 206 A CB -0.405 18.464 19.000 -0.217 0.000 1.011 206 A HN 0.588 nan 8.150 nan 0.000 0.494 207 T N -0.054 114.180 114.554 -0.534 0.000 2.848 207 T HA 0.741 5.092 4.350 0.001 0.000 0.285 207 T C -0.719 173.617 174.700 -0.608 0.000 0.995 207 T CA -0.454 61.412 62.100 -0.390 0.000 0.970 207 T CB 0.617 69.355 68.868 -0.216 0.000 0.976 207 T HN 0.332 nan 8.240 nan 0.000 0.441 208 F N 2.159 122.036 119.950 -0.122 0.000 2.593 208 F HA 0.703 5.230 4.527 0.000 0.000 0.320 208 F C -1.848 173.825 175.800 -0.212 0.000 1.060 208 F CA -2.079 55.815 58.000 -0.176 0.000 0.940 208 F CB 1.365 40.254 39.000 -0.185 0.000 1.268 208 F HN 0.501 nan 8.300 nan 0.000 0.475 209 P HA 0.272 nan 4.420 nan 0.000 0.277 209 P C -2.575 174.585 177.300 -0.233 0.000 1.271 209 P CA -1.563 61.392 63.100 -0.243 0.000 0.795 209 P CB 0.346 31.736 31.700 -0.517 0.000 1.101 210 P HA 0.078 nan 4.420 nan 0.000 0.285 210 P C -0.833 176.537 177.300 0.116 0.000 1.521 210 P CA 0.591 63.710 63.100 0.030 0.000 0.792 210 P CB -0.936 30.817 31.700 0.088 0.000 1.613 211 Y N -4.052 116.260 120.300 0.020 0.000 2.705 211 Y HA 0.795 5.346 4.550 0.001 0.000 0.332 211 Y C -1.250 174.637 175.900 -0.022 0.000 1.221 211 Y CA -1.752 56.355 58.100 0.010 0.000 1.059 211 Y CB 0.719 39.190 38.460 0.018 0.000 1.298 211 Y HN -0.374 nan 8.280 nan 0.000 0.459 212 D N 0.191 120.720 120.400 0.214 0.000 2.457 212 D HA 0.670 5.311 4.640 0.001 0.000 0.240 212 D C -1.583 174.749 176.300 0.054 0.000 1.041 212 D CA -0.410 53.596 54.000 0.011 0.000 0.861 212 D CB 2.700 43.510 40.800 0.016 0.000 1.394 212 D HN 0.558 nan 8.370 nan 0.000 0.473 213 V N 3.156 122.947 119.914 -0.206 0.000 2.588 213 V HA 0.566 4.687 4.120 0.001 0.000 0.304 213 V C -0.858 174.957 176.094 -0.465 0.000 1.042 213 V CA -0.634 61.579 62.300 -0.145 0.000 0.877 213 V CB 1.377 33.197 31.823 -0.005 0.000 0.996 213 V HN 0.400 nan 8.190 nan 0.000 0.425 214 F N 3.018 122.996 119.950 0.046 0.000 2.565 214 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 214 F C -1.842 173.970 175.800 0.020 0.000 1.091 214 F CA -2.060 55.957 58.000 0.029 0.000 0.915 214 F CB 1.219 40.241 39.000 0.036 0.000 1.208 214 F HN 0.352 nan 8.300 nan 0.000 0.453 215 P HA 0.118 nan 4.420 nan 0.000 0.266 215 P C -0.662 176.653 177.300 0.026 0.000 1.195 215 P CA -0.370 62.824 63.100 0.157 0.000 0.768 215 P CB 0.644 32.391 31.700 0.079 0.000 0.838 216 V N 2.442 122.356 119.914 0.000 0.000 2.644 216 V HA -0.063 4.058 4.120 0.001 0.000 0.305 216 V C 0.077 176.037 176.094 -0.224 0.000 1.053 216 V CA 0.299 62.495 62.300 -0.173 0.000 1.186 216 V CB 0.137 31.896 31.823 -0.107 0.000 0.895 216 V HN 0.557 nan 8.190 nan 0.000 0.490 217 D N 7.978 128.244 120.400 -0.224 0.000 2.396 217 D HA 0.409 5.050 4.640 0.001 0.000 0.225 217 D C -1.650 174.488 176.300 -0.270 0.000 1.121 217 D CA -2.275 51.608 54.000 -0.196 0.000 0.853 217 D CB 1.917 42.655 40.800 -0.103 0.000 1.043 217 D HN 0.347 nan 8.370 nan 0.000 0.500 218 P HA -0.116 nan 4.420 nan 0.000 0.218 218 P C 0.907 178.148 177.300 -0.100 0.000 1.146 218 P CA 1.083 63.968 63.100 -0.359 0.000 0.813 218 P CB 0.230 31.772 31.700 -0.263 0.000 0.778 219 A N -0.220 122.551 122.820 -0.083 0.000 2.121 219 A HA -0.144 4.177 4.320 0.001 0.000 0.218 219 A C 1.965 179.533 177.584 -0.026 0.000 1.154 219 A CA 1.040 53.053 52.037 -0.040 0.000 0.679 219 A CB -0.792 18.184 19.000 -0.040 0.000 0.795 219 A HN 0.175 nan 8.150 nan 0.000 0.458 220 R N -0.693 119.801 120.500 -0.010 0.000 2.317 220 R HA 0.088 4.429 4.340 0.001 0.000 0.208 220 R C -0.388 175.975 176.300 0.105 0.000 0.914 220 R CA 0.377 56.497 56.100 0.033 0.000 1.060 220 R CB 0.088 30.439 30.300 0.084 0.000 1.015 220 R HN 0.286 nan 8.270 nan 0.000 0.498 221 T N 2.290 116.922 114.554 0.131 0.000 2.823 221 T HA 0.315 4.666 4.350 0.001 0.000 0.279 221 T C -2.540 172.216 174.700 0.093 0.000 0.998 221 T CA -1.688 60.536 62.100 0.207 0.000 0.994 221 T CB 2.250 71.367 68.868 0.415 0.000 0.960 221 T HN -0.187 nan 8.240 nan 0.000 0.448 222 P HA 0.122 nan 4.420 nan 0.000 0.264 222 P C 0.631 177.932 177.300 0.001 0.000 1.183 222 P CA -0.034 62.943 63.100 -0.206 0.000 0.763 222 P CB 0.375 31.668 31.700 -0.679 0.000 0.807 223 A N 6.543 129.372 122.820 0.016 0.000 1.915 223 A HA -0.200 4.121 4.320 0.001 0.000 0.220 223 A C -0.351 177.372 177.584 0.233 0.000 1.198 223 A CA 2.053 54.166 52.037 0.128 0.000 0.647 223 A CB -2.490 16.565 19.000 0.092 0.000 0.825 223 A HN 0.528 nan 8.150 nan 0.000 0.456 224 P HA 0.109 nan 4.420 nan 0.000 0.223 224 P C 1.094 178.456 177.300 0.103 0.000 1.151 224 P CA 1.624 64.697 63.100 -0.046 0.000 0.787 224 P CB -0.025 31.486 31.700 -0.316 0.000 0.788 225 G N -1.946 106.918 108.800 0.107 0.000 2.232 225 G HA2 -0.209 3.752 3.960 0.001 0.000 0.226 225 G HA3 -0.209 3.752 3.960 0.001 0.000 0.226 225 G C 0.455 175.334 174.900 -0.035 0.000 0.996 225 G CA 0.213 45.189 45.100 -0.206 0.000 0.626 225 G HN 0.510 nan 8.290 nan 0.000 0.509 226 T N -0.276 114.333 114.554 0.091 0.000 2.899 226 T HA 0.668 5.019 4.350 0.001 0.000 0.295 226 T C 1.423 176.274 174.700 0.252 0.000 1.033 226 T CA -0.138 62.074 62.100 0.187 0.000 1.084 226 T CB 1.759 70.773 68.868 0.243 0.000 0.979 226 T HN 0.263 nan 8.240 nan 0.000 0.532 227 L N 1.010 122.382 121.223 0.247 0.000 2.585 227 L HA 0.252 4.593 4.340 0.001 0.000 0.226 227 L C 0.889 177.919 176.870 0.267 0.000 1.113 227 L CA -0.148 54.831 54.840 0.231 0.000 0.876 227 L CB -0.126 42.052 42.059 0.198 0.000 1.072 227 L HN 0.989 nan 8.230 nan 0.000 0.468 228 S N -2.663 113.193 115.700 0.259 0.000 2.567 228 S HA 0.262 4.733 4.470 0.001 0.000 0.270 228 S C -0.669 173.858 174.600 -0.122 0.000 1.152 228 S CA -0.721 57.537 58.200 0.096 0.000 0.835 228 S CB 1.772 65.020 63.200 0.081 0.000 1.115 228 S HN -0.070 nan 8.310 nan 0.000 0.459 229 S N 0.297 115.831 115.700 -0.277 0.000 2.548 229 S HA 0.557 5.028 4.470 0.001 0.000 0.277 229 S C 0.910 175.418 174.600 -0.152 0.000 1.315 229 S CA -0.064 57.949 58.200 -0.312 0.000 1.050 229 S CB 0.501 63.517 63.200 -0.307 0.000 0.918 229 S HN 1.542 nan 8.310 nan 0.000 0.497 230 A N 4.584 127.282 122.820 -0.203 0.000 2.379 230 A HA 0.239 4.560 4.320 0.001 0.000 0.236 230 A C 1.760 179.257 177.584 -0.144 0.000 1.272 230 A CA -0.001 51.953 52.037 -0.138 0.000 0.886 230 A CB -0.335 18.560 19.000 -0.174 0.000 0.962 230 A HN 0.963 nan 8.150 nan 0.000 0.504 231 K N 0.654 120.964 120.400 -0.150 0.000 2.127 231 K HA -0.197 4.124 4.320 0.001 0.000 0.208 231 K C 1.557 178.113 176.600 -0.074 0.000 1.047 231 K CA 2.064 58.284 56.287 -0.112 0.000 0.927 231 K CB -0.214 32.227 32.500 -0.099 0.000 0.716 231 K HN 0.521 nan 8.250 nan 0.000 0.450 232 T N -2.063 112.453 114.554 -0.064 0.000 3.144 232 T HA 0.381 4.732 4.350 0.001 0.000 0.249 232 T C 0.414 175.073 174.700 -0.070 0.000 1.089 232 T CA -0.117 61.948 62.100 -0.059 0.000 0.989 232 T CB 0.232 69.066 68.868 -0.056 0.000 0.992 232 T HN 0.266 nan 8.240 nan 0.000 0.540 233 A N 1.762 124.548 122.820 -0.057 0.000 2.425 233 A HA 0.640 4.961 4.320 0.001 0.000 0.242 233 A C 0.604 178.162 177.584 -0.042 0.000 1.077 233 A CA -0.214 51.795 52.037 -0.047 0.000 0.781 233 A CB 0.167 19.165 19.000 -0.002 0.000 1.020 233 A HN 1.024 nan 8.150 nan 0.000 0.494 234 S N 0.496 116.167 115.700 -0.049 0.000 2.567 234 S HA 0.464 4.934 4.470 0.001 0.000 0.270 234 S C 0.485 175.058 174.600 -0.045 0.000 1.152 234 S CA -0.362 57.813 58.200 -0.041 0.000 0.835 234 S CB 1.220 64.392 63.200 -0.048 0.000 1.115 234 S HN 0.849 nan 8.310 nan 0.000 0.459 235 R N 0.583 121.061 120.500 -0.037 0.000 2.081 235 R HA -0.120 4.220 4.340 0.001 0.000 0.235 235 R C 1.385 177.655 176.300 -0.051 0.000 1.131 235 R CA 2.261 58.336 56.100 -0.041 0.000 0.960 235 R CB -0.518 29.761 30.300 -0.035 0.000 0.856 235 R HN 0.816 nan 8.270 nan 0.000 0.436 236 E N 0.594 120.766 120.200 -0.048 0.000 2.058 236 E HA -0.195 4.156 4.350 0.001 0.000 0.194 236 E C 1.928 178.491 176.600 -0.061 0.000 0.997 236 E CA 1.733 58.104 56.400 -0.048 0.000 0.801 236 E CB -0.043 29.632 29.700 -0.042 0.000 0.746 236 E HN 0.337 nan 8.360 nan 0.000 0.450 237 K N -0.157 120.197 120.400 -0.077 0.000 2.057 237 K HA -0.070 4.251 4.320 0.001 0.000 0.207 237 K C 2.279 178.809 176.600 -0.117 0.000 1.049 237 K CA 1.176 57.401 56.287 -0.104 0.000 0.931 237 K CB -0.412 32.005 32.500 -0.138 0.000 0.714 237 K HN 0.255 nan 8.250 nan 0.000 0.440 238 G N 1.653 110.390 108.800 -0.105 0.000 2.418 238 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 238 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 238 G C 1.171 176.016 174.900 -0.092 0.000 1.158 238 G CA 0.701 45.735 45.100 -0.110 0.000 0.771 238 G HN 0.342 nan 8.290 nan 0.000 0.545 239 E N -0.240 119.918 120.200 -0.071 0.000 2.150 239 E HA -0.067 4.284 4.350 0.001 0.000 0.193 239 E C 2.364 178.936 176.600 -0.046 0.000 0.985 239 E CA 0.585 56.951 56.400 -0.057 0.000 0.814 239 E CB -0.136 29.535 29.700 -0.048 0.000 0.752 239 E HN 0.370 nan 8.360 nan 0.000 0.466 240 L N 1.272 122.467 121.223 -0.048 0.000 2.027 240 L HA -0.134 4.207 4.340 0.001 0.000 0.206 240 L C 2.056 178.916 176.870 -0.017 0.000 1.074 240 L CA 1.507 56.330 54.840 -0.028 0.000 0.745 240 L CB -0.280 41.760 42.059 -0.031 0.000 0.898 240 L HN 0.072 nan 8.230 nan 0.000 0.433 241 I N -0.990 119.546 120.570 -0.057 0.000 2.163 241 I HA -0.305 3.865 4.170 0.001 0.000 0.243 241 I C 2.421 178.545 176.117 0.011 0.000 1.085 241 I CA 1.397 62.666 61.300 -0.051 0.000 1.347 241 I CB -0.458 37.378 38.000 -0.273 0.000 1.044 241 I HN 0.348 nan 8.210 nan 0.000 0.408 242 L N 1.164 122.369 121.223 -0.029 0.000 2.012 242 L HA -0.260 4.081 4.340 0.001 0.000 0.210 242 L C 2.474 179.341 176.870 -0.005 0.000 1.073 242 L CA 2.112 56.938 54.840 -0.022 0.000 0.748 242 L CB -0.703 41.325 42.059 -0.051 0.000 0.891 242 L HN 0.205 nan 8.230 nan 0.000 0.431 243 E N -0.627 119.571 120.200 -0.004 0.000 2.051 243 E HA -0.168 4.183 4.350 0.001 0.000 0.192 243 E C 2.067 178.684 176.600 0.028 0.000 0.991 243 E CA 1.985 58.387 56.400 0.003 0.000 0.799 243 E CB -0.599 29.101 29.700 0.001 0.000 0.748 243 E HN 0.345 nan 8.360 nan 0.000 0.449 244 V N -0.036 119.913 119.914 0.058 0.000 2.287 244 V HA -0.348 3.773 4.120 0.001 0.000 0.248 244 V C 2.630 178.798 176.094 0.123 0.000 1.053 244 V CA 1.880 64.242 62.300 0.104 0.000 1.027 244 V CB -0.613 31.298 31.823 0.147 0.000 0.646 244 V HN 0.452 nan 8.190 nan 0.000 0.447 245 C N -0.793 118.582 119.300 0.124 0.000 2.453 245 C HA -0.079 4.382 4.460 0.001 0.000 0.277 245 C C 2.748 177.695 174.990 -0.071 0.000 1.262 245 C CA 0.763 59.833 59.018 0.086 0.000 1.718 245 C CB -0.771 27.073 27.740 0.175 0.000 2.031 245 C HN 0.438 nan 8.230 nan 0.000 0.480 246 V N 0.826 120.713 119.914 -0.045 0.000 2.295 246 V HA -0.272 3.849 4.120 0.001 0.000 0.246 246 V C 2.611 178.660 176.094 -0.076 0.000 1.049 246 V CA 2.124 64.379 62.300 -0.076 0.000 1.024 246 V CB -0.894 30.898 31.823 -0.051 0.000 0.648 246 V HN 0.609 nan 8.190 nan 0.000 0.447 247 Q N 0.315 120.096 119.800 -0.032 0.000 2.046 247 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 247 Q C 2.264 178.261 176.000 -0.006 0.000 0.975 247 Q CA 2.159 57.956 55.803 -0.011 0.000 0.836 247 Q CB -0.466 28.284 28.738 0.019 0.000 0.896 247 Q HN 0.631 nan 8.270 nan 0.000 0.428 248 G N 0.962 109.772 108.800 0.018 0.000 2.408 248 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 248 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 248 G C 1.477 176.314 174.900 -0.105 0.000 1.150 248 G CA 0.696 45.865 45.100 0.115 0.000 0.776 248 G HN 0.356 nan 8.290 nan 0.000 0.542 249 I N 1.150 121.415 120.570 -0.508 0.000 2.286 249 I HA -0.057 4.114 4.170 0.001 0.000 0.245 249 I C 3.248 179.240 176.117 -0.209 0.000 1.104 249 I CA 0.749 61.677 61.300 -0.620 0.000 1.397 249 I CB -0.147 37.458 38.000 -0.658 0.000 1.072 249 I HN 0.223 nan 8.210 nan 0.000 0.417 250 A N 0.725 123.465 122.820 -0.133 0.000 1.908 250 A HA -0.254 4.066 4.320 0.001 0.000 0.218 250 A C 1.895 179.467 177.584 -0.019 0.000 1.181 250 A CA 2.236 54.239 52.037 -0.058 0.000 0.627 250 A CB -0.615 18.358 19.000 -0.045 0.000 0.818 250 A HN 0.327 nan 8.150 nan 0.000 0.445 251 D N -0.091 120.307 120.400 -0.003 0.000 2.117 251 D HA 0.002 4.643 4.640 0.001 0.000 0.198 251 D C 2.237 178.561 176.300 0.040 0.000 0.982 251 D CA 1.510 55.526 54.000 0.028 0.000 0.828 251 D CB -0.406 40.425 40.800 0.052 0.000 0.967 251 D HN 0.417 nan 8.370 nan 0.000 0.464 252 A N 0.534 123.396 122.820 0.070 0.000 1.902 252 A HA -0.133 4.188 4.320 0.001 0.000 0.217 252 A C 2.308 179.893 177.584 0.002 0.000 1.181 252 A CA 0.944 53.032 52.037 0.084 0.000 0.623 252 A CB -0.722 18.416 19.000 0.230 0.000 0.818 252 A HN 0.216 nan 8.150 nan 0.000 0.443 253 I N -1.015 119.559 120.570 0.006 0.000 2.315 253 I HA -0.248 3.923 4.170 0.001 0.000 0.248 253 I C 2.710 178.852 176.117 0.041 0.000 1.117 253 I CA 1.234 62.551 61.300 0.029 0.000 1.404 253 I CB -0.342 37.719 38.000 0.101 0.000 1.071 253 I HN 0.281 nan 8.210 nan 0.000 0.419 254 R N 0.512 121.031 120.500 0.031 0.000 2.096 254 R HA -0.208 4.133 4.340 0.001 0.000 0.235 254 R C 2.235 178.541 176.300 0.010 0.000 1.127 254 R CA 1.458 57.578 56.100 0.033 0.000 0.968 254 R CB -0.250 30.062 30.300 0.021 0.000 0.861 254 R HN 0.254 nan 8.270 nan 0.000 0.440 255 E N 0.905 121.096 120.200 -0.016 0.000 2.072 255 E HA -0.166 4.185 4.350 0.001 0.000 0.191 255 E C 1.542 178.089 176.600 -0.089 0.000 0.985 255 E CA 1.356 57.735 56.400 -0.036 0.000 0.801 255 E CB 0.141 29.825 29.700 -0.028 0.000 0.750 255 E HN 0.162 nan 8.360 nan 0.000 0.452 256 E N -0.818 119.268 120.200 -0.190 0.000 2.170 256 E HA -0.018 4.332 4.350 0.001 0.000 0.191 256 E C -0.048 176.287 176.600 -0.442 0.000 0.981 256 E CA 0.465 56.628 56.400 -0.396 0.000 0.830 256 E CB 0.119 29.421 29.700 -0.663 0.000 0.775 256 E HN 0.249 nan 8.360 nan 0.000 0.470 257 F N 1.835 121.777 119.950 -0.014 0.000 2.542 257 F HA 0.281 4.809 4.527 0.002 0.000 0.323 257 F C -2.158 173.626 175.800 -0.027 0.000 1.411 257 F CA -3.395 54.587 58.000 -0.029 0.000 1.124 257 F CB 0.550 39.526 39.000 -0.040 0.000 1.331 257 F HN -0.216 nan 8.300 nan 0.000 0.560 258 P HA 0.095 nan 4.420 nan 0.000 0.266 258 P C -2.159 175.174 177.300 0.056 0.000 1.195 258 P CA -0.599 62.539 63.100 0.064 0.000 0.768 258 P CB 0.454 32.175 31.700 0.034 0.000 0.838 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.109 63.100 0.015 0.000 0.800 259 P CB 0.000 31.704 31.700 0.006 0.000 0.726