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 1gpr_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPLQNEIGEE VFVSPITGEI HPITDVPDQV FSGKMMGDGF AILPSEGIVV DATA SEQUENCE SPVRGKILNV FPTKHAIGLQ SDGGREILIH FGIDTVSLKG EGFTSFVSEG DATA SEQUENCE DRVEPGQKLL EVDLDAVKPN VPSLMTPIVF TNLAEGETVS IKASGSVNRE DATA SEQUENCE QEDIVKIE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.616 176.600 0.027 0.000 1.382 4 E CA 0.000 56.414 56.400 0.023 0.000 0.976 4 E CB 0.000 29.715 29.700 0.025 0.000 0.812 5 P HA 0.054 nan 4.420 nan 0.000 0.261 5 P C -0.444 176.877 177.300 0.035 0.000 1.173 5 P CA 0.280 63.403 63.100 0.038 0.000 0.760 5 P CB 0.248 31.972 31.700 0.040 0.000 0.783 6 L N 4.166 125.414 121.223 0.041 0.000 2.260 6 L HA 0.270 4.606 4.340 -0.008 0.000 0.289 6 L C -0.054 176.840 176.870 0.041 0.000 1.057 6 L CA 0.339 55.201 54.840 0.036 0.000 0.811 6 L CB 0.283 42.364 42.059 0.036 0.000 1.184 6 L HN 0.318 nan 8.230 nan 0.000 0.429 7 Q N 2.895 122.714 119.800 0.032 0.000 2.377 7 Q HA 0.424 4.759 4.340 -0.008 0.000 0.271 7 Q C -0.576 175.440 176.000 0.026 0.000 1.077 7 Q CA -0.921 54.901 55.803 0.031 0.000 0.820 7 Q CB 1.942 30.695 28.738 0.024 0.000 1.347 7 Q HN 0.827 nan 8.270 nan 0.000 0.444 8 N N 0.451 119.167 118.700 0.027 0.000 2.431 8 N HA -0.036 4.699 4.740 -0.008 0.000 0.289 8 N C 0.699 176.218 175.510 0.014 0.000 1.277 8 N CA -0.288 52.775 53.050 0.021 0.000 0.972 8 N CB 0.256 38.758 38.487 0.024 0.000 1.143 8 N HN 0.622 nan 8.380 nan 0.000 0.578 9 E N -0.176 120.031 120.200 0.011 0.000 2.396 9 E HA -0.175 4.171 4.350 -0.008 0.000 0.200 9 E C 1.175 177.778 176.600 0.005 0.000 1.023 9 E CA 1.133 57.537 56.400 0.007 0.000 0.857 9 E CB -0.687 29.016 29.700 0.005 0.000 0.775 9 E HN 0.822 nan 8.360 nan 0.000 0.525 10 I N -3.605 116.968 120.570 0.005 0.000 3.976 10 I HA 0.479 4.645 4.170 -0.008 0.000 0.337 10 I C 1.120 177.239 176.117 0.003 0.000 1.359 10 I CA -0.006 61.295 61.300 0.002 0.000 1.098 10 I CB 0.356 38.354 38.000 -0.002 0.000 1.027 10 I HN 0.001 nan 8.210 nan 0.000 0.394 11 G N 1.651 110.456 108.800 0.008 0.000 2.198 11 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.260 11 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.260 11 G C -0.125 174.782 174.900 0.011 0.000 1.025 11 G CA 0.324 45.430 45.100 0.010 0.000 0.769 11 G HN 0.654 nan 8.290 nan 0.000 0.507 12 E N -0.352 119.857 120.200 0.014 0.000 2.248 12 E HA 0.453 4.798 4.350 -0.008 0.000 0.272 12 E C 0.340 176.962 176.600 0.038 0.000 1.008 12 E CA -0.683 55.728 56.400 0.018 0.000 0.856 12 E CB 0.941 30.649 29.700 0.013 0.000 1.120 12 E HN 0.384 nan 8.360 nan 0.000 0.397 13 E N 1.414 121.645 120.200 0.052 0.000 2.354 13 E HA 0.099 4.445 4.350 -0.008 0.000 0.269 13 E C -0.820 175.848 176.600 0.114 0.000 1.036 13 E CA -0.512 55.936 56.400 0.080 0.000 0.876 13 E CB 0.947 30.706 29.700 0.099 0.000 1.009 13 E HN 0.160 nan 8.360 nan 0.000 0.416 14 V N 5.310 125.287 119.914 0.104 0.000 2.540 14 V HA -0.013 4.102 4.120 -0.008 0.000 0.297 14 V C -0.237 175.978 176.094 0.200 0.000 1.024 14 V CA 0.723 63.091 62.300 0.114 0.000 1.105 14 V CB -0.144 31.717 31.823 0.063 0.000 0.938 14 V HN 0.495 nan 8.190 nan 0.000 0.482 15 F N 6.528 126.512 119.950 0.057 0.000 2.659 15 F HA 0.607 5.130 4.527 -0.006 0.000 0.342 15 F C -0.239 175.604 175.800 0.073 0.000 1.168 15 F CA -0.807 57.247 58.000 0.090 0.000 1.003 15 F CB 1.571 40.656 39.000 0.143 0.000 1.267 15 F HN 0.384 nan 8.300 nan 0.000 0.463 16 V N 2.419 122.234 119.914 -0.165 0.000 2.713 16 V HA 0.617 4.732 4.120 -0.008 0.000 0.307 16 V C 0.199 176.234 176.094 -0.098 0.000 1.052 16 V CA -0.680 61.578 62.300 -0.069 0.000 0.967 16 V CB 1.446 33.228 31.823 -0.069 0.000 1.019 16 V HN 0.756 nan 8.190 nan 0.000 0.459 17 S N 4.045 119.774 115.700 0.049 0.000 2.525 17 S HA 0.280 4.745 4.470 -0.008 0.000 0.285 17 S C -1.160 173.452 174.600 0.021 0.000 1.283 17 S CA -0.448 57.818 58.200 0.110 0.000 1.072 17 S CB 0.754 64.030 63.200 0.128 0.000 0.867 17 S HN 0.871 nan 8.310 nan 0.000 0.492 18 P HA 0.242 nan 4.420 nan 0.000 0.235 18 P C -0.167 177.152 177.300 0.032 0.000 1.177 18 P CA 0.577 63.670 63.100 -0.013 0.000 0.785 18 P CB 0.134 31.822 31.700 -0.020 0.000 0.885 19 I N -1.878 118.731 120.570 0.065 0.000 2.894 19 I HA 0.250 4.416 4.170 -0.008 0.000 0.302 19 I C -0.382 175.776 176.117 0.069 0.000 1.188 19 I CA -0.786 60.557 61.300 0.071 0.000 1.014 19 I CB 2.610 40.651 38.000 0.067 0.000 1.242 19 I HN -0.445 nan 8.210 nan 0.000 0.430 20 T N 2.859 117.449 114.554 0.060 0.000 2.806 20 T HA 0.693 5.038 4.350 -0.008 0.000 0.290 20 T C 0.212 174.945 174.700 0.054 0.000 0.966 20 T CA -0.036 62.095 62.100 0.052 0.000 1.060 20 T CB 1.336 70.228 68.868 0.039 0.000 0.927 20 T HN 1.012 nan 8.240 nan 0.000 0.485 21 G N 2.423 111.256 108.800 0.056 0.000 2.404 21 G HA2 0.251 4.206 3.960 -0.008 0.000 0.253 21 G HA3 0.251 4.206 3.960 -0.008 0.000 0.253 21 G C -1.743 173.199 174.900 0.070 0.000 1.253 21 G CA -0.793 44.340 45.100 0.056 0.000 0.917 21 G HN 0.614 nan 8.290 nan 0.000 0.480 22 E N -0.105 120.152 120.200 0.095 0.000 2.151 22 E HA 0.568 4.914 4.350 -0.008 0.000 0.275 22 E C -0.602 176.099 176.600 0.168 0.000 0.936 22 E CA -0.693 55.769 56.400 0.103 0.000 0.777 22 E CB 1.764 31.553 29.700 0.149 0.000 1.108 22 E HN 0.455 nan 8.360 nan 0.000 0.401 23 I N 4.565 125.185 120.570 0.082 0.000 2.395 23 I HA 0.202 4.368 4.170 -0.008 0.000 0.289 23 I C -0.646 175.465 176.117 -0.009 0.000 1.023 23 I CA -0.276 61.110 61.300 0.142 0.000 1.350 23 I CB 0.276 38.340 38.000 0.107 0.000 1.409 23 I HN 0.590 nan 8.210 nan 0.000 0.507 24 H N 6.500 125.656 119.070 0.144 0.000 2.821 24 H HA 0.430 4.982 4.556 -0.007 0.000 0.373 24 H C -2.478 172.935 175.328 0.142 0.000 1.165 24 H CA -1.585 54.524 56.048 0.102 0.000 1.154 24 H CB 2.254 32.054 29.762 0.063 0.000 1.765 24 H HN 0.338 nan 8.280 nan 0.000 0.549 25 P HA 0.030 nan 4.420 nan 0.000 0.272 25 P C 1.056 178.466 177.300 0.184 0.000 1.230 25 P CA -0.065 63.141 63.100 0.178 0.000 0.788 25 P CB 1.056 32.824 31.700 0.114 0.000 0.949 26 I N 1.625 122.293 120.570 0.163 0.000 2.567 26 I HA -0.214 3.951 4.170 -0.008 0.000 0.257 26 I C 1.726 177.902 176.117 0.099 0.000 1.184 26 I CA 1.813 63.186 61.300 0.121 0.000 1.451 26 I CB -0.507 37.571 38.000 0.130 0.000 1.089 26 I HN 0.381 nan 8.210 nan 0.000 0.441 27 T N -3.164 111.447 114.554 0.095 0.000 3.007 27 T HA -0.106 4.240 4.350 -0.008 0.000 0.270 27 T C 1.411 176.153 174.700 0.070 0.000 1.107 27 T CA 1.257 63.403 62.100 0.076 0.000 1.118 27 T CB -0.487 68.421 68.868 0.065 0.000 0.889 27 T HN 0.269 nan 8.240 nan 0.000 0.506 28 D N 1.061 121.511 120.400 0.082 0.000 2.347 28 D HA 0.126 4.761 4.640 -0.008 0.000 0.213 28 D C 0.393 176.684 176.300 -0.015 0.000 0.985 28 D CA 0.025 54.059 54.000 0.056 0.000 0.879 28 D CB -0.242 40.638 40.800 0.134 0.000 0.919 28 D HN 0.299 nan 8.370 nan 0.000 0.526 29 V N 3.180 123.089 119.914 -0.008 0.000 2.529 29 V HA 0.065 4.180 4.120 -0.008 0.000 0.292 29 V C -1.829 174.277 176.094 0.021 0.000 1.028 29 V CA -0.659 61.626 62.300 -0.025 0.000 1.074 29 V CB 0.835 32.658 31.823 -0.001 0.000 0.958 29 V HN 0.057 nan 8.190 nan 0.000 0.481 30 P HA 0.282 nan 4.420 nan 0.000 0.214 30 P C -0.802 176.533 177.300 0.058 0.000 1.826 30 P CA 0.149 63.265 63.100 0.027 0.000 0.977 30 P CB 0.174 31.879 31.700 0.007 0.000 1.930 31 D N 0.650 121.106 120.400 0.095 0.000 2.591 31 D HA 0.026 4.661 4.640 -0.008 0.000 0.222 31 D C 0.916 177.269 176.300 0.088 0.000 1.360 31 D CA -0.265 53.799 54.000 0.108 0.000 0.967 31 D CB 1.190 42.117 40.800 0.211 0.000 1.456 31 D HN -0.139 nan 8.370 nan 0.000 0.588 32 Q N 1.620 121.436 119.800 0.027 0.000 2.308 32 Q HA -0.079 4.257 4.340 -0.008 0.000 0.209 32 Q C 1.688 177.655 176.000 -0.054 0.000 0.985 32 Q CA 1.081 56.885 55.803 0.001 0.000 0.881 32 Q CB 0.431 29.163 28.738 -0.009 0.000 0.917 32 Q HN 0.439 nan 8.270 nan 0.000 0.443 33 V N -0.005 119.814 119.914 -0.158 0.000 2.490 33 V HA -0.228 3.887 4.120 -0.008 0.000 0.250 33 V C 1.612 177.469 176.094 -0.395 0.000 1.061 33 V CA 1.687 63.787 62.300 -0.334 0.000 1.064 33 V CB -0.453 31.030 31.823 -0.565 0.000 0.670 33 V HN 0.230 nan 8.190 nan 0.000 0.461 34 F N 0.512 120.437 119.950 -0.042 0.000 2.243 34 F HA -0.017 4.505 4.527 -0.008 0.000 0.287 34 F C 2.728 178.518 175.800 -0.016 0.000 1.067 34 F CA 1.100 59.075 58.000 -0.041 0.000 1.304 34 F CB -1.043 37.920 39.000 -0.063 0.000 1.087 34 F HN 0.152 nan 8.300 nan 0.000 0.513 35 S N -0.269 115.539 115.700 0.180 0.000 2.442 35 S HA -0.059 4.406 4.470 -0.008 0.000 0.236 35 S C 2.103 176.746 174.600 0.073 0.000 1.007 35 S CA 1.013 59.278 58.200 0.110 0.000 0.965 35 S CB -1.185 62.063 63.200 0.079 0.000 0.773 35 S HN 0.334 nan 8.310 nan 0.000 0.504 36 G N 0.893 109.721 108.800 0.046 0.000 2.985 36 G HA2 0.197 4.152 3.960 -0.008 0.000 0.209 36 G HA3 0.197 4.152 3.960 -0.008 0.000 0.209 36 G C 0.326 175.240 174.900 0.024 0.000 1.165 36 G CA -0.415 44.699 45.100 0.023 0.000 0.776 36 G HN 0.509 nan 8.290 nan 0.000 0.541 37 K N -0.891 119.537 120.400 0.048 0.000 3.069 37 K HA -0.241 4.075 4.320 -0.008 0.000 0.267 37 K C 1.561 178.174 176.600 0.023 0.000 1.082 37 K CA 0.643 56.964 56.287 0.057 0.000 0.782 37 K CB -1.415 31.121 32.500 0.060 0.000 1.230 37 K HN 0.406 nan 8.250 nan 0.000 0.488 38 M N -0.613 118.974 119.600 -0.021 0.000 2.279 38 M HA -0.101 4.374 4.480 -0.008 0.000 0.264 38 M C 1.847 178.127 176.300 -0.034 0.000 1.062 38 M CA 1.682 56.955 55.300 -0.044 0.000 1.099 38 M CB -0.128 32.418 32.600 -0.091 0.000 1.394 38 M HN 0.305 nan 8.290 nan 0.000 0.426 39 M N -0.762 118.823 119.600 -0.024 0.000 2.371 39 M HA 0.264 4.739 4.480 -0.008 0.000 0.246 39 M C 0.367 176.703 176.300 0.061 0.000 1.103 39 M CA -0.124 55.183 55.300 0.012 0.000 1.010 39 M CB 1.041 33.652 32.600 0.017 0.000 1.457 39 M HN 0.316 nan 8.290 nan 0.000 0.486 40 G N -0.224 108.622 108.800 0.077 0.000 2.353 40 G HA2 -0.002 3.954 3.960 -0.008 0.000 0.308 40 G HA3 -0.002 3.954 3.960 -0.008 0.000 0.308 40 G C -2.139 172.843 174.900 0.136 0.000 1.418 40 G CA -0.999 44.166 45.100 0.108 0.000 0.966 40 G HN 0.051 nan 8.290 nan 0.000 0.638 41 D N -0.723 119.771 120.400 0.156 0.000 2.354 41 D HA 0.749 5.384 4.640 -0.008 0.000 0.247 41 D C 0.867 177.334 176.300 0.278 0.000 1.138 41 D CA 1.374 55.472 54.000 0.163 0.000 0.958 41 D CB 1.457 42.316 40.800 0.098 0.000 1.144 41 D HN 1.347 nan 8.370 nan 0.000 0.458 42 G N -0.598 108.370 108.800 0.280 0.000 2.392 42 G HA2 0.444 4.399 3.960 -0.008 0.000 0.260 42 G HA3 0.444 4.399 3.960 -0.008 0.000 0.260 42 G C -1.542 173.600 174.900 0.404 0.000 1.226 42 G CA -0.177 45.177 45.100 0.422 0.000 0.913 42 G HN 0.567 nan 8.290 nan 0.000 0.483 43 F N -1.780 118.253 119.950 0.138 0.000 2.869 43 F HA 0.974 5.497 4.527 -0.005 0.000 0.325 43 F C -0.324 175.509 175.800 0.055 0.000 1.184 43 F CA -1.174 56.882 58.000 0.093 0.000 0.951 43 F CB 1.262 40.317 39.000 0.092 0.000 1.421 43 F HN 1.416 nan 8.300 nan 0.000 0.501 44 A N 0.686 123.519 122.820 0.022 0.000 2.556 44 A HA 0.855 5.170 4.320 -0.008 0.000 0.294 44 A C -1.729 175.886 177.584 0.052 0.000 1.091 44 A CA -0.802 51.147 52.037 -0.147 0.000 0.704 44 A CB 1.503 20.436 19.000 -0.112 0.000 1.300 44 A HN 0.787 nan 8.150 nan 0.000 0.406 45 I N 1.046 121.581 120.570 -0.058 0.000 2.498 45 I HA 0.322 4.487 4.170 -0.008 0.000 0.290 45 I C -1.035 175.045 176.117 -0.062 0.000 1.032 45 I CA -0.733 60.597 61.300 0.050 0.000 1.073 45 I CB 2.043 40.079 38.000 0.060 0.000 1.251 45 I HN 0.583 nan 8.210 nan 0.000 0.426 46 L N 9.478 130.709 121.223 0.014 0.000 2.282 46 L HA 0.509 4.844 4.340 -0.008 0.000 0.287 46 L C -2.395 174.452 176.870 -0.039 0.000 1.075 46 L CA -1.438 53.362 54.840 -0.066 0.000 0.839 46 L CB 0.204 42.246 42.059 -0.028 0.000 1.219 46 L HN 0.242 nan 8.230 nan 0.000 0.434 47 P HA 0.220 nan 4.420 nan 0.000 0.275 47 P C -0.215 177.098 177.300 0.023 0.000 1.228 47 P CA -0.210 62.872 63.100 -0.030 0.000 0.786 47 P CB 1.055 32.734 31.700 -0.036 0.000 0.927 48 S N -0.197 115.530 115.700 0.044 0.000 2.520 48 S HA 0.194 4.660 4.470 -0.008 0.000 0.219 48 S C 0.291 174.922 174.600 0.052 0.000 1.028 48 S CA -0.114 58.112 58.200 0.044 0.000 0.921 48 S CB -0.028 63.193 63.200 0.035 0.000 0.844 48 S HN 0.441 nan 8.310 nan 0.000 0.495 49 E N -0.003 120.238 120.200 0.068 0.000 2.312 49 E HA 0.561 4.906 4.350 -0.008 0.000 0.267 49 E C -0.455 176.212 176.600 0.113 0.000 0.894 49 E CA -0.865 55.574 56.400 0.065 0.000 0.773 49 E CB 1.791 31.515 29.700 0.041 0.000 1.241 49 E HN 0.229 nan 8.360 nan 0.000 0.432 50 G N 1.647 110.493 108.800 0.076 0.000 3.518 50 G HA2 0.255 4.210 3.960 -0.008 0.000 0.273 50 G HA3 0.255 4.210 3.960 -0.008 0.000 0.273 50 G C 0.007 174.928 174.900 0.035 0.000 1.199 50 G CA -0.061 45.087 45.100 0.081 0.000 0.899 50 G HN 0.279 nan 8.290 nan 0.000 0.533 51 I N 0.649 121.252 120.570 0.056 0.000 2.392 51 I HA 0.336 4.501 4.170 -0.008 0.000 0.295 51 I C -0.487 175.670 176.117 0.067 0.000 0.985 51 I CA -0.780 60.534 61.300 0.023 0.000 1.221 51 I CB 2.423 40.412 38.000 -0.019 0.000 1.366 51 I HN -0.238 nan 8.210 nan 0.000 0.467 52 V N 6.947 126.895 119.914 0.057 0.000 2.448 52 V HA 0.480 4.596 4.120 -0.008 0.000 0.295 52 V C -0.119 175.986 176.094 0.018 0.000 1.025 52 V CA -0.614 61.731 62.300 0.075 0.000 0.859 52 V CB 1.778 33.675 31.823 0.123 0.000 0.988 52 V HN 0.520 nan 8.190 nan 0.000 0.431 53 V N 1.850 121.760 119.914 -0.006 0.000 3.103 53 V HA 0.741 4.856 4.120 -0.008 0.000 0.318 53 V C 0.238 176.299 176.094 -0.055 0.000 1.114 53 V CA -0.810 61.469 62.300 -0.036 0.000 1.020 53 V CB 1.981 33.776 31.823 -0.048 0.000 1.085 53 V HN 0.745 nan 8.190 nan 0.000 0.446 54 S N 2.116 117.778 115.700 -0.064 0.000 2.533 54 S HA 0.357 4.822 4.470 -0.008 0.000 0.282 54 S C -1.317 173.187 174.600 -0.160 0.000 1.304 54 S CA -0.616 57.529 58.200 -0.092 0.000 1.063 54 S CB 0.864 64.025 63.200 -0.064 0.000 0.881 54 S HN 0.828 nan 8.310 nan 0.000 0.493 55 P HA 0.119 nan 4.420 nan 0.000 0.245 55 P C 0.040 177.077 177.300 -0.439 0.000 1.206 55 P CA 0.298 63.086 63.100 -0.520 0.000 0.781 55 P CB -0.152 30.878 31.700 -1.118 0.000 0.994 56 V N -3.416 116.364 119.914 -0.223 0.000 3.181 56 V HA 0.621 4.736 4.120 -0.008 0.000 0.308 56 V C -0.556 175.518 176.094 -0.032 0.000 1.214 56 V CA -2.031 60.219 62.300 -0.082 0.000 1.053 56 V CB 2.232 34.061 31.823 0.010 0.000 1.069 56 V HN -0.142 nan 8.190 nan 0.000 0.441 57 R N 1.026 121.528 120.500 0.004 0.000 2.267 57 R HA 0.765 5.100 4.340 -0.008 0.000 0.319 57 R C 0.168 176.482 176.300 0.024 0.000 1.067 57 R CA 0.995 57.101 56.100 0.010 0.000 0.936 57 R CB 0.553 30.863 30.300 0.017 0.000 1.006 57 R HN 1.692 nan 8.270 nan 0.000 0.452 58 G N 2.361 111.172 108.800 0.019 0.000 2.435 58 G HA2 0.181 4.137 3.960 -0.008 0.000 0.228 58 G HA3 0.181 4.137 3.960 -0.008 0.000 0.228 58 G C -1.749 173.164 174.900 0.022 0.000 1.198 58 G CA -0.673 44.445 45.100 0.029 0.000 0.948 58 G HN 0.534 nan 8.290 nan 0.000 0.487 59 K N -0.084 120.331 120.400 0.025 0.000 2.469 59 K HA 0.577 4.893 4.320 -0.008 0.000 0.254 59 K C -1.015 175.597 176.600 0.021 0.000 0.939 59 K CA -0.834 55.466 56.287 0.022 0.000 0.812 59 K CB 1.932 34.447 32.500 0.025 0.000 1.301 59 K HN 0.295 nan 8.250 nan 0.000 0.433 60 I N 5.803 126.384 120.570 0.019 0.000 2.416 60 I HA 0.074 4.240 4.170 -0.008 0.000 0.288 60 I C 1.183 177.314 176.117 0.024 0.000 1.051 60 I CA 0.087 61.398 61.300 0.018 0.000 1.375 60 I CB 0.895 38.906 38.000 0.017 0.000 1.407 60 I HN 0.716 nan 8.210 nan 0.000 0.516 61 L N 4.884 126.124 121.223 0.028 0.000 2.357 61 L HA 0.171 4.507 4.340 -0.008 0.000 0.211 61 L C 0.429 177.325 176.870 0.044 0.000 1.075 61 L CA 0.459 55.320 54.840 0.035 0.000 0.830 61 L CB -0.000 42.084 42.059 0.041 0.000 0.996 61 L HN 0.635 nan 8.230 nan 0.000 0.467 62 N N -0.694 118.039 118.700 0.056 0.000 2.521 62 N HA 0.253 4.988 4.740 -0.008 0.000 0.269 62 N C -1.685 173.887 175.510 0.103 0.000 1.079 62 N CA -0.248 52.855 53.050 0.089 0.000 0.980 62 N CB 2.049 40.619 38.487 0.139 0.000 1.667 62 N HN -0.282 nan 8.380 nan 0.000 0.498 63 V N 4.210 124.185 119.914 0.103 0.000 2.350 63 V HA 0.480 4.595 4.120 -0.008 0.000 0.285 63 V C -0.089 176.118 176.094 0.189 0.000 1.014 63 V CA -0.721 61.630 62.300 0.086 0.000 0.831 63 V CB 0.224 32.063 31.823 0.028 0.000 1.000 63 V HN 0.486 nan 8.190 nan 0.000 0.433 64 F N 6.644 126.512 119.950 -0.137 0.000 2.589 64 F HA 0.186 4.709 4.527 -0.007 0.000 0.352 64 F C -0.847 174.881 175.800 -0.120 0.000 1.168 64 F CA -1.606 56.301 58.000 -0.154 0.000 1.353 64 F CB 0.091 38.900 39.000 -0.318 0.000 1.116 64 F HN 0.365 nan 8.300 nan 0.000 0.608 65 P HA -0.138 nan 4.420 nan 0.000 0.216 65 P C 1.323 178.639 177.300 0.027 0.000 1.150 65 P CA 2.089 65.197 63.100 0.014 0.000 0.837 65 P CB -0.227 31.462 31.700 -0.018 0.000 0.786 66 T N -4.121 110.470 114.554 0.063 0.000 3.118 66 T HA 0.032 4.378 4.350 -0.008 0.000 0.260 66 T C 0.828 175.494 174.700 -0.056 0.000 1.139 66 T CA 0.216 62.348 62.100 0.053 0.000 1.085 66 T CB -0.752 68.212 68.868 0.160 0.000 0.934 66 T HN -0.030 nan 8.240 nan 0.000 0.518 67 K N 0.833 121.194 120.400 -0.064 0.000 3.274 67 K HA -0.216 4.100 4.320 -0.008 0.000 0.300 67 K C 0.776 177.198 176.600 -0.296 0.000 1.230 67 K CA 1.540 57.757 56.287 -0.117 0.000 0.884 67 K CB -2.717 29.775 32.500 -0.012 0.000 1.242 67 K HN 0.932 nan 8.250 nan 0.000 0.467 68 H N -1.599 117.110 119.070 -0.602 0.000 2.575 68 H HA 0.539 5.090 4.556 -0.008 0.000 0.267 68 H C 0.393 175.409 175.328 -0.520 0.000 0.966 68 H CA 0.480 56.033 56.048 -0.824 0.000 1.165 68 H CB 0.602 29.610 29.762 -1.256 0.000 1.433 68 H HN 0.234 nan 8.280 nan 0.000 0.544 69 A N 1.394 123.624 122.820 -0.983 0.000 2.515 69 A HA 0.653 4.968 4.320 -0.008 0.000 0.298 69 A C -1.059 176.052 177.584 -0.788 0.000 1.059 69 A CA -0.757 50.666 52.037 -1.024 0.000 0.698 69 A CB 1.824 19.739 19.000 -1.808 0.000 1.289 69 A HN 0.239 nan 8.150 nan 0.000 0.404 70 I N 1.022 121.310 120.570 -0.470 0.000 2.686 70 I HA 0.581 4.747 4.170 -0.008 0.000 0.295 70 I C 0.329 176.351 176.117 -0.157 0.000 1.114 70 I CA -0.665 60.499 61.300 -0.227 0.000 1.038 70 I CB 2.426 40.359 38.000 -0.111 0.000 1.238 70 I HN 0.806 nan 8.210 nan 0.000 0.420 71 G N 5.438 114.206 108.800 -0.053 0.000 2.415 71 G HA2 0.754 4.710 3.960 -0.008 0.000 0.327 71 G HA3 0.754 4.710 3.960 -0.008 0.000 0.327 71 G C -1.190 173.710 174.900 -0.001 0.000 1.182 71 G CA -0.264 44.830 45.100 -0.012 0.000 0.924 71 G HN 0.336 nan 8.290 nan 0.000 0.470 72 L N 0.172 121.393 121.223 -0.004 0.000 2.327 72 L HA 0.670 5.006 4.340 -0.008 0.000 0.258 72 L C -0.196 176.692 176.870 0.031 0.000 1.024 72 L CA -0.887 53.959 54.840 0.010 0.000 0.825 72 L CB 2.540 44.599 42.059 0.001 0.000 1.386 72 L HN 0.564 nan 8.230 nan 0.000 0.417 73 Q N 0.610 120.435 119.800 0.041 0.000 2.304 73 Q HA 0.587 4.922 4.340 -0.008 0.000 0.270 73 Q C -0.997 175.043 176.000 0.066 0.000 1.035 73 Q CA -0.556 55.283 55.803 0.060 0.000 0.781 73 Q CB 2.058 30.829 28.738 0.055 0.000 1.261 73 Q HN 0.792 nan 8.270 nan 0.000 0.444 74 S N 2.671 118.428 115.700 0.095 0.000 2.585 74 S HA 0.093 4.558 4.470 -0.008 0.000 0.273 74 S C 0.406 175.052 174.600 0.077 0.000 1.339 74 S CA -0.237 58.022 58.200 0.097 0.000 1.028 74 S CB 0.881 64.172 63.200 0.152 0.000 0.906 74 S HN 0.712 nan 8.310 nan 0.000 0.528 75 D N 2.552 122.990 120.400 0.063 0.000 2.190 75 D HA -0.043 4.593 4.640 -0.008 0.000 0.200 75 D C 1.890 178.224 176.300 0.057 0.000 0.992 75 D CA 1.689 55.720 54.000 0.052 0.000 0.854 75 D CB -0.818 40.008 40.800 0.042 0.000 0.936 75 D HN 0.833 nan 8.370 nan 0.000 0.462 76 G N -1.022 107.821 108.800 0.071 0.000 2.848 76 G HA2 0.218 4.173 3.960 -0.008 0.000 0.208 76 G HA3 0.218 4.173 3.960 -0.008 0.000 0.208 76 G C 1.182 176.124 174.900 0.070 0.000 1.152 76 G CA 0.591 45.731 45.100 0.068 0.000 0.789 76 G HN 0.475 nan 8.290 nan 0.000 0.531 77 G N -0.781 108.065 108.800 0.077 0.000 2.159 77 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.227 77 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.227 77 G C 0.375 175.334 174.900 0.099 0.000 0.986 77 G CA -0.124 45.021 45.100 0.076 0.000 0.651 77 G HN 0.602 nan 8.290 nan 0.000 0.523 78 R N 0.805 121.387 120.500 0.137 0.000 2.357 78 R HA 0.515 4.851 4.340 -0.008 0.000 0.296 78 R C 0.059 176.461 176.300 0.170 0.000 1.052 78 R CA -0.284 55.928 56.100 0.188 0.000 0.988 78 R CB 0.736 31.214 30.300 0.296 0.000 1.025 78 R HN 0.415 nan 8.270 nan 0.000 0.469 79 E N 3.097 123.386 120.200 0.148 0.000 2.249 79 E HA 0.314 4.659 4.350 -0.008 0.000 0.280 79 E C -0.512 176.120 176.600 0.054 0.000 1.016 79 E CA -0.310 56.147 56.400 0.095 0.000 0.830 79 E CB 1.472 31.218 29.700 0.078 0.000 1.081 79 E HN 0.350 nan 8.360 nan 0.000 0.395 80 I N 3.071 123.631 120.570 -0.018 0.000 2.608 80 I HA 0.331 4.497 4.170 -0.008 0.000 0.295 80 I C -1.127 174.926 176.117 -0.108 0.000 1.049 80 I CA -1.026 60.179 61.300 -0.160 0.000 1.063 80 I CB 1.654 39.564 38.000 -0.150 0.000 1.248 80 I HN 0.297 nan 8.210 nan 0.000 0.424 81 L N 7.064 128.206 121.223 -0.135 0.000 2.362 81 L HA 0.651 4.986 4.340 -0.008 0.000 0.275 81 L C -1.287 175.501 176.870 -0.135 0.000 0.998 81 L CA -0.080 54.706 54.840 -0.091 0.000 0.820 81 L CB 1.489 43.541 42.059 -0.011 0.000 1.270 81 L HN 0.443 nan 8.230 nan 0.000 0.415 82 I N 5.100 125.581 120.570 -0.148 0.000 2.355 82 I HA 0.323 4.488 4.170 -0.008 0.000 0.288 82 I C -0.919 175.117 176.117 -0.136 0.000 0.999 82 I CA -0.515 60.698 61.300 -0.145 0.000 1.163 82 I CB 1.057 38.990 38.000 -0.111 0.000 1.316 82 I HN 0.593 nan 8.210 nan 0.000 0.454 83 H N 7.675 126.603 119.070 -0.236 0.000 2.685 83 H HA 0.255 4.807 4.556 -0.008 0.000 0.307 83 H C -1.483 173.804 175.328 -0.068 0.000 1.017 83 H CA -0.687 55.245 56.048 -0.193 0.000 1.237 83 H CB 1.204 30.867 29.762 -0.165 0.000 1.409 83 H HN 0.422 nan 8.280 nan 0.000 0.488 84 F N 4.738 124.545 119.950 -0.239 0.000 2.502 84 F HA 0.347 4.869 4.527 -0.007 0.000 0.371 84 F C 0.969 176.761 175.800 -0.013 0.000 1.083 84 F CA 1.647 59.610 58.000 -0.063 0.000 1.174 84 F CB 0.007 39.053 39.000 0.076 0.000 1.096 84 F HN 0.932 nan 8.300 nan 0.000 0.545 85 G N 5.669 114.441 108.800 -0.046 0.000 2.828 85 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.463 85 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.463 85 G C -1.488 173.501 174.900 0.148 0.000 1.394 85 G CA -0.674 44.461 45.100 0.058 0.000 0.862 85 G HN 0.627 nan 8.290 nan 0.000 0.540 86 I N 0.912 121.558 120.570 0.127 0.000 2.404 86 I HA 0.396 4.561 4.170 -0.008 0.000 0.293 86 I C 0.304 176.524 176.117 0.171 0.000 0.992 86 I CA 0.065 61.469 61.300 0.174 0.000 1.149 86 I CB 1.253 39.312 38.000 0.098 0.000 1.315 86 I HN 0.692 nan 8.210 nan 0.000 0.446 87 D N 3.502 124.031 120.400 0.215 0.000 2.697 87 D HA -0.147 4.488 4.640 -0.008 0.000 0.238 87 D C 1.110 177.438 176.300 0.048 0.000 1.152 87 D CA 1.283 55.361 54.000 0.130 0.000 0.666 87 D CB -0.778 40.075 40.800 0.088 0.000 1.037 87 D HN 0.781 nan 8.370 nan 0.000 0.423 88 T N -4.677 109.847 114.554 -0.049 0.000 3.060 88 T HA 0.103 4.448 4.350 -0.008 0.000 0.249 88 T C 1.724 176.153 174.700 -0.451 0.000 1.079 88 T CA 0.337 62.308 62.100 -0.216 0.000 1.013 88 T CB 0.728 69.470 68.868 -0.211 0.000 0.975 88 T HN 0.183 nan 8.240 nan 0.000 0.518 89 V N 1.738 121.428 119.914 -0.374 0.000 2.759 89 V HA -0.118 3.997 4.120 -0.008 0.000 0.256 89 V C 2.390 178.436 176.094 -0.081 0.000 1.080 89 V CA 1.640 63.805 62.300 -0.225 0.000 1.101 89 V CB -0.832 31.020 31.823 0.048 0.000 0.698 89 V HN 0.525 nan 8.190 nan 0.000 0.477 90 S N 0.310 115.982 115.700 -0.046 0.000 2.440 90 S HA -0.143 4.322 4.470 -0.008 0.000 0.240 90 S C 1.520 176.125 174.600 0.008 0.000 1.014 90 S CA 1.363 59.561 58.200 -0.004 0.000 0.980 90 S CB -0.304 62.903 63.200 0.011 0.000 0.775 90 S HN 0.472 nan 8.310 nan 0.000 0.499 91 L N 1.099 122.328 121.223 0.010 0.000 2.599 91 L HA 0.168 4.504 4.340 -0.008 0.000 0.230 91 L C 0.852 177.761 176.870 0.065 0.000 1.141 91 L CA 0.711 55.590 54.840 0.064 0.000 0.877 91 L CB -0.728 41.431 42.059 0.168 0.000 1.009 91 L HN 0.209 nan 8.230 nan 0.000 0.447 92 K N -0.256 120.160 120.400 0.028 0.000 2.975 92 K HA -0.277 4.039 4.320 -0.008 0.000 0.257 92 K C 1.151 177.788 176.600 0.061 0.000 1.005 92 K CA 0.355 56.663 56.287 0.035 0.000 0.738 92 K CB -2.256 30.263 32.500 0.030 0.000 1.236 92 K HN 0.497 nan 8.250 nan 0.000 0.483 93 G N -0.442 108.411 108.800 0.088 0.000 2.217 93 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.246 93 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.246 93 G C -0.211 174.865 174.900 0.294 0.000 0.990 93 G CA 0.151 45.346 45.100 0.159 0.000 0.627 93 G HN 0.305 nan 8.290 nan 0.000 0.522 94 E N 0.764 121.100 120.200 0.227 0.000 2.257 94 E HA 0.461 4.806 4.350 -0.008 0.000 0.278 94 E C 1.180 177.832 176.600 0.086 0.000 1.049 94 E CA 0.936 57.416 56.400 0.134 0.000 0.876 94 E CB 0.626 30.369 29.700 0.073 0.000 1.035 94 E HN 1.427 nan 8.360 nan 0.000 0.419 95 G N 3.134 111.901 108.800 -0.056 0.000 2.179 95 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.220 95 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.220 95 G C -0.230 174.323 174.900 -0.578 0.000 0.990 95 G CA -0.528 44.381 45.100 -0.319 0.000 0.646 95 G HN 0.341 nan 8.290 nan 0.000 0.517 96 F N 1.547 121.443 119.950 -0.091 0.000 2.482 96 F HA 0.701 5.223 4.527 -0.008 0.000 0.331 96 F C 0.441 176.178 175.800 -0.106 0.000 1.115 96 F CA -0.619 57.313 58.000 -0.114 0.000 0.955 96 F CB 2.372 41.312 39.000 -0.100 0.000 1.136 96 F HN -0.057 nan 8.300 nan 0.000 0.452 97 T N 1.383 115.960 114.554 0.037 0.000 2.841 97 T HA 0.440 4.785 4.350 -0.008 0.000 0.283 97 T C -0.619 173.973 174.700 -0.180 0.000 1.000 97 T CA -0.727 61.307 62.100 -0.110 0.000 0.977 97 T CB 1.816 70.601 68.868 -0.138 0.000 0.979 97 T HN 0.506 nan 8.240 nan 0.000 0.446 98 S N 0.886 116.387 115.700 -0.333 0.000 2.509 98 S HA 0.646 5.111 4.470 -0.008 0.000 0.297 98 S C -0.637 173.613 174.600 -0.583 0.000 1.118 98 S CA -0.648 57.393 58.200 -0.265 0.000 1.074 98 S CB 0.239 63.353 63.200 -0.142 0.000 1.038 98 S HN 0.610 nan 8.310 nan 0.000 0.498 99 F N 3.083 123.029 119.950 -0.007 0.000 2.775 99 F HA 0.309 4.831 4.527 -0.008 0.000 0.313 99 F C 0.080 175.875 175.800 -0.008 0.000 1.121 99 F CA -0.344 57.651 58.000 -0.008 0.000 1.206 99 F CB 0.981 39.975 39.000 -0.011 0.000 1.052 99 F HN 0.405 nan 8.300 nan 0.000 0.524 100 V N -3.801 116.170 119.914 0.096 0.000 3.188 100 V HA 0.808 4.923 4.120 -0.008 0.000 0.305 100 V C -0.393 175.715 176.094 0.024 0.000 1.232 100 V CA -0.871 61.469 62.300 0.066 0.000 1.043 100 V CB 1.680 33.542 31.823 0.065 0.000 1.068 100 V HN -0.121 nan 8.190 nan 0.000 0.439 101 S N 0.333 116.045 115.700 0.021 0.000 2.638 101 S HA 0.546 5.011 4.470 -0.008 0.000 0.302 101 S C -0.638 173.971 174.600 0.015 0.000 1.096 101 S CA -0.819 57.388 58.200 0.011 0.000 0.953 101 S CB 1.602 64.808 63.200 0.009 0.000 1.107 101 S HN 0.892 nan 8.310 nan 0.000 0.503 102 E N 0.393 120.601 120.200 0.015 0.000 2.413 102 E HA 0.341 4.686 4.350 -0.008 0.000 0.263 102 E C 1.060 177.670 176.600 0.016 0.000 1.015 102 E CA 0.673 57.084 56.400 0.018 0.000 0.916 102 E CB 0.198 29.909 29.700 0.018 0.000 0.947 102 E HN 0.986 nan 8.360 nan 0.000 0.440 103 G N 2.954 111.764 108.800 0.018 0.000 2.225 103 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.254 103 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.254 103 G C -0.046 174.864 174.900 0.017 0.000 0.988 103 G CA 0.113 45.223 45.100 0.017 0.000 0.625 103 G HN 0.580 nan 8.290 nan 0.000 0.527 104 D N 0.538 120.948 120.400 0.018 0.000 2.423 104 D HA 0.371 5.006 4.640 -0.008 0.000 0.238 104 D C 0.900 177.210 176.300 0.017 0.000 1.142 104 D CA 0.132 54.144 54.000 0.018 0.000 0.884 104 D CB 0.482 41.295 40.800 0.023 0.000 1.199 104 D HN 0.151 nan 8.370 nan 0.000 0.438 105 R N 0.960 121.470 120.500 0.016 0.000 2.349 105 R HA 0.421 4.757 4.340 -0.008 0.000 0.299 105 R C -0.721 175.586 176.300 0.012 0.000 1.027 105 R CA -0.581 55.528 56.100 0.014 0.000 0.958 105 R CB 1.066 31.374 30.300 0.013 0.000 1.047 105 R HN 0.314 nan 8.270 nan 0.000 0.468 106 V N -0.341 119.578 119.914 0.008 0.000 2.914 106 V HA 0.614 4.729 4.120 -0.008 0.000 0.314 106 V C -0.226 175.865 176.094 -0.004 0.000 1.084 106 V CA -0.983 61.318 62.300 0.001 0.000 0.963 106 V CB 2.525 34.346 31.823 -0.002 0.000 1.025 106 V HN 0.632 nan 8.190 nan 0.000 0.432 107 E N 1.850 122.043 120.200 -0.011 0.000 2.235 107 E HA 0.515 4.860 4.350 -0.008 0.000 0.265 107 E C -2.836 173.747 176.600 -0.029 0.000 0.940 107 E CA -2.144 54.247 56.400 -0.014 0.000 0.819 107 E CB 2.202 31.895 29.700 -0.011 0.000 1.206 107 E HN 0.542 nan 8.360 nan 0.000 0.409 108 P HA -0.013 nan 4.420 nan 0.000 0.266 108 P C 0.651 177.923 177.300 -0.048 0.000 1.195 108 P CA 0.868 63.936 63.100 -0.054 0.000 0.768 108 P CB 0.327 31.996 31.700 -0.051 0.000 0.838 109 G N 1.153 109.917 108.800 -0.060 0.000 2.179 109 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.260 109 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.260 109 G C 0.245 175.113 174.900 -0.054 0.000 0.977 109 G CA 0.118 45.186 45.100 -0.052 0.000 0.641 109 G HN 0.704 nan 8.290 nan 0.000 0.533 110 Q N 0.666 120.437 119.800 -0.049 0.000 2.313 110 Q HA 0.445 4.780 4.340 -0.008 0.000 0.266 110 Q C 0.622 176.589 176.000 -0.056 0.000 0.989 110 Q CA -0.331 55.444 55.803 -0.047 0.000 0.890 110 Q CB 0.404 29.125 28.738 -0.029 0.000 1.200 110 Q HN 0.374 nan 8.270 nan 0.000 0.396 111 K N 3.905 124.250 120.400 -0.092 0.000 2.451 111 K HA 0.011 4.326 4.320 -0.008 0.000 0.280 111 K C 0.080 176.663 176.600 -0.029 0.000 1.020 111 K CA 0.166 56.376 56.287 -0.127 0.000 1.008 111 K CB 0.389 32.691 32.500 -0.330 0.000 0.917 111 K HN 0.762 nan 8.250 nan 0.000 0.478 112 L N 3.908 125.149 121.223 0.029 0.000 2.445 112 L HA 0.244 4.580 4.340 -0.008 0.000 0.207 112 L C 0.202 177.225 176.870 0.255 0.000 1.053 112 L CA 0.015 54.924 54.840 0.115 0.000 0.841 112 L CB 0.120 42.211 42.059 0.055 0.000 1.074 112 L HN 0.540 nan 8.230 nan 0.000 0.479 113 L N -0.829 120.524 121.223 0.216 0.000 2.409 113 L HA 0.459 4.795 4.340 -0.008 0.000 0.255 113 L C -1.001 176.005 176.870 0.226 0.000 1.027 113 L CA -0.500 54.506 54.840 0.277 0.000 0.834 113 L CB 2.868 45.001 42.059 0.123 0.000 1.426 113 L HN -0.089 nan 8.230 nan 0.000 0.411 114 E N 0.983 121.337 120.200 0.257 0.000 2.275 114 E HA 0.627 4.972 4.350 -0.008 0.000 0.270 114 E C -2.077 174.471 176.600 -0.087 0.000 0.882 114 E CA -0.578 55.883 56.400 0.103 0.000 0.758 114 E CB 2.634 32.462 29.700 0.213 0.000 1.195 114 E HN 0.328 nan 8.360 nan 0.000 0.419 115 V N 3.311 123.065 119.914 -0.266 0.000 2.495 115 V HA 0.198 4.313 4.120 -0.008 0.000 0.298 115 V C -0.381 175.499 176.094 -0.357 0.000 1.031 115 V CA -0.906 61.067 62.300 -0.545 0.000 0.871 115 V CB 1.687 32.924 31.823 -0.977 0.000 0.988 115 V HN 0.719 nan 8.190 nan 0.000 0.432 116 D N 4.010 124.184 120.400 -0.377 0.000 2.453 116 D HA 0.237 4.872 4.640 -0.008 0.000 0.223 116 D C 1.052 177.230 176.300 -0.204 0.000 1.183 116 D CA -0.039 53.828 54.000 -0.223 0.000 0.933 116 D CB 0.876 41.568 40.800 -0.180 0.000 1.038 116 D HN 0.472 nan 8.370 nan 0.000 0.513 117 L N 2.326 123.477 121.223 -0.119 0.000 2.079 117 L HA -0.153 4.183 4.340 -0.008 0.000 0.210 117 L C 1.613 178.460 176.870 -0.039 0.000 1.081 117 L CA 0.906 55.716 54.840 -0.050 0.000 0.752 117 L CB -0.145 41.928 42.059 0.024 0.000 0.896 117 L HN 0.323 nan 8.230 nan 0.000 0.433 118 D N 0.204 120.577 120.400 -0.044 0.000 2.219 118 D HA -0.098 4.538 4.640 -0.008 0.000 0.205 118 D C 2.162 178.439 176.300 -0.037 0.000 0.970 118 D CA 1.376 55.358 54.000 -0.030 0.000 0.851 118 D CB 0.195 40.980 40.800 -0.026 0.000 0.943 118 D HN 0.356 nan 8.370 nan 0.000 0.488 119 A N 0.338 123.119 122.820 -0.066 0.000 2.021 119 A HA 0.013 4.328 4.320 -0.008 0.000 0.216 119 A C 2.387 179.935 177.584 -0.059 0.000 1.163 119 A CA 0.492 52.489 52.037 -0.065 0.000 0.676 119 A CB -0.057 18.884 19.000 -0.099 0.000 0.818 119 A HN 0.105 nan 8.150 nan 0.000 0.453 120 V N -0.268 119.598 119.914 -0.080 0.000 2.426 120 V HA -0.110 4.005 4.120 -0.008 0.000 0.242 120 V C 2.363 178.471 176.094 0.023 0.000 1.036 120 V CA 1.853 64.129 62.300 -0.040 0.000 1.044 120 V CB -0.487 31.270 31.823 -0.109 0.000 0.688 120 V HN 0.620 nan 8.190 nan 0.000 0.462 121 K N 0.767 121.180 120.400 0.022 0.000 2.059 121 K HA -0.214 4.101 4.320 -0.008 0.000 0.212 121 K C -0.328 176.288 176.600 0.027 0.000 1.050 121 K CA 2.310 58.617 56.287 0.034 0.000 0.927 121 K CB -1.096 31.420 32.500 0.026 0.000 0.714 121 K HN 0.407 nan 8.250 nan 0.000 0.447 122 P HA -0.083 nan 4.420 nan 0.000 0.220 122 P C -0.098 177.215 177.300 0.021 0.000 1.148 122 P CA 1.135 64.244 63.100 0.016 0.000 0.803 122 P CB 0.023 31.729 31.700 0.009 0.000 0.782 123 N N -0.401 118.316 118.700 0.028 0.000 2.280 123 N HA 0.071 4.806 4.740 -0.008 0.000 0.192 123 N C 0.448 175.984 175.510 0.045 0.000 1.109 123 N CA 0.261 53.332 53.050 0.034 0.000 0.855 123 N CB 0.800 39.309 38.487 0.035 0.000 0.974 123 N HN 0.161 nan 8.380 nan 0.000 0.482 124 V N -2.159 117.786 119.914 0.051 0.000 3.074 124 V HA 0.533 4.649 4.120 -0.008 0.000 0.314 124 V C -1.896 174.225 176.094 0.045 0.000 1.117 124 V CA -1.552 60.783 62.300 0.059 0.000 1.014 124 V CB 1.993 33.869 31.823 0.088 0.000 1.057 124 V HN -0.270 nan 8.190 nan 0.000 0.438 125 P HA 0.153 nan 4.420 nan 0.000 0.227 125 P C 0.437 177.749 177.300 0.020 0.000 1.161 125 P CA 0.858 63.977 63.100 0.030 0.000 0.788 125 P CB 0.567 32.286 31.700 0.031 0.000 0.822 126 S N -1.199 114.514 115.700 0.021 0.000 2.543 126 S HA 0.357 4.823 4.470 -0.008 0.000 0.274 126 S C -0.030 174.561 174.600 -0.014 0.000 1.149 126 S CA -0.637 57.557 58.200 -0.008 0.000 0.866 126 S CB 0.486 63.668 63.200 -0.030 0.000 1.111 126 S HN -0.128 nan 8.310 nan 0.000 0.457 127 L N 2.599 123.794 121.223 -0.046 0.000 2.592 127 L HA 0.336 4.672 4.340 -0.008 0.000 0.227 127 L C 1.022 177.745 176.870 -0.244 0.000 1.127 127 L CA -0.031 54.754 54.840 -0.091 0.000 0.884 127 L CB -0.134 41.897 42.059 -0.048 0.000 1.065 127 L HN 0.663 nan 8.230 nan 0.000 0.457 128 M N 0.749 120.230 119.600 -0.198 0.000 2.286 128 M HA -0.056 4.419 4.480 -0.008 0.000 0.365 128 M C -0.058 176.056 176.300 -0.310 0.000 1.443 128 M CA 1.118 56.267 55.300 -0.251 0.000 0.951 128 M CB 0.184 32.654 32.600 -0.216 0.000 1.961 128 M HN -0.136 nan 8.290 nan 0.000 0.468 129 T N 8.447 122.780 114.554 -0.369 0.000 2.809 129 T HA 0.541 4.886 4.350 -0.008 0.000 0.296 129 T C -2.578 171.892 174.700 -0.384 0.000 1.015 129 T CA -1.145 60.712 62.100 -0.405 0.000 0.954 129 T CB 0.881 69.424 68.868 -0.543 0.000 0.950 129 T HN 0.438 nan 8.240 nan 0.000 0.450 130 P HA 0.451 nan 4.420 nan 0.000 0.278 130 P C -0.766 176.277 177.300 -0.427 0.000 1.238 130 P CA -0.609 62.192 63.100 -0.499 0.000 0.794 130 P CB 0.594 31.814 31.700 -0.801 0.000 0.955 131 I N 2.645 122.918 120.570 -0.494 0.000 2.405 131 I HA 0.231 4.397 4.170 -0.008 0.000 0.280 131 I C -0.451 175.445 176.117 -0.367 0.000 1.027 131 I CA -0.414 60.587 61.300 -0.497 0.000 1.161 131 I CB 1.374 38.961 38.000 -0.688 0.000 1.300 131 I HN -0.033 nan 8.210 nan 0.000 0.463 132 V N 6.348 126.105 119.914 -0.261 0.000 2.459 132 V HA 0.411 4.526 4.120 -0.008 0.000 0.295 132 V C -0.425 175.535 176.094 -0.222 0.000 1.029 132 V CA -0.646 61.600 62.300 -0.091 0.000 0.874 132 V CB 1.577 33.430 31.823 0.050 0.000 0.985 132 V HN 0.329 nan 8.190 nan 0.000 0.438 133 F N 3.037 123.022 119.950 0.058 0.000 2.375 133 F HA 0.287 4.811 4.527 -0.004 0.000 0.362 133 F C 1.617 177.450 175.800 0.054 0.000 1.129 133 F CA -0.336 57.698 58.000 0.058 0.000 1.154 133 F CB 1.509 40.531 39.000 0.037 0.000 1.205 133 F HN 0.636 nan 8.300 nan 0.000 0.513 134 T N -2.260 112.389 114.554 0.158 0.000 3.107 134 T HA -0.008 4.337 4.350 -0.008 0.000 0.249 134 T C 0.618 175.385 174.700 0.111 0.000 1.096 134 T CA 0.186 62.357 62.100 0.119 0.000 1.012 134 T CB -0.369 68.547 68.868 0.080 0.000 0.977 134 T HN 0.493 nan 8.240 nan 0.000 0.527 135 N N 1.090 119.869 118.700 0.131 0.000 2.588 135 N HA 0.221 4.957 4.740 -0.008 0.000 0.298 135 N C -0.520 175.045 175.510 0.091 0.000 1.718 135 N CA -0.541 52.566 53.050 0.096 0.000 0.888 135 N CB -0.592 37.944 38.487 0.083 0.000 1.389 135 N HN 0.339 nan 8.380 nan 0.000 0.491 136 L N 0.667 121.947 121.223 0.095 0.000 2.452 136 L HA 0.491 4.826 4.340 -0.008 0.000 0.267 136 L C 1.115 178.004 176.870 0.031 0.000 1.188 136 L CA -0.632 54.240 54.840 0.054 0.000 0.821 136 L CB 0.559 42.637 42.059 0.032 0.000 1.102 136 L HN 0.245 nan 8.230 nan 0.000 0.470 137 A N 2.174 125.001 122.820 0.013 0.000 2.346 137 A HA 0.122 4.437 4.320 -0.008 0.000 0.252 137 A C 0.217 177.803 177.584 0.004 0.000 1.089 137 A CA -0.425 51.617 52.037 0.008 0.000 0.797 137 A CB 0.176 19.177 19.000 0.000 0.000 1.047 137 A HN 0.717 nan 8.150 nan 0.000 0.494 138 E N -0.221 119.982 120.200 0.005 0.000 2.493 138 E HA 0.254 4.599 4.350 -0.008 0.000 0.255 138 E C 1.244 177.842 176.600 -0.004 0.000 0.999 138 E CA 1.532 57.933 56.400 0.003 0.000 0.934 138 E CB 0.254 29.956 29.700 0.003 0.000 0.940 138 E HN 1.278 nan 8.360 nan 0.000 0.473 139 G N 4.260 113.056 108.800 -0.006 0.000 2.253 139 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.251 139 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.251 139 G C 0.091 174.977 174.900 -0.022 0.000 0.998 139 G CA 0.255 45.348 45.100 -0.012 0.000 0.621 139 G HN 0.569 nan 8.290 nan 0.000 0.524 140 E N 1.697 121.880 120.200 -0.029 0.000 2.338 140 E HA 0.480 4.826 4.350 -0.008 0.000 0.272 140 E C 0.587 177.152 176.600 -0.059 0.000 1.029 140 E CA 0.570 56.939 56.400 -0.053 0.000 0.872 140 E CB 0.845 30.506 29.700 -0.065 0.000 1.015 140 E HN 0.477 nan 8.360 nan 0.000 0.417 141 T N -1.521 112.986 114.554 -0.078 0.000 2.916 141 T HA 0.528 4.873 4.350 -0.008 0.000 0.292 141 T C -0.296 174.328 174.700 -0.125 0.000 1.055 141 T CA -0.903 61.154 62.100 -0.072 0.000 1.009 141 T CB 1.343 70.183 68.868 -0.047 0.000 1.118 141 T HN 0.133 nan 8.240 nan 0.000 0.497 142 V N 1.750 121.600 119.914 -0.108 0.000 2.472 142 V HA 0.669 4.784 4.120 -0.008 0.000 0.290 142 V C 0.151 176.186 176.094 -0.097 0.000 1.037 142 V CA -0.493 61.715 62.300 -0.153 0.000 0.908 142 V CB 1.594 33.362 31.823 -0.090 0.000 0.985 142 V HN 1.076 nan 8.190 nan 0.000 0.454 143 S N 3.954 119.571 115.700 -0.138 0.000 2.521 143 S HA 0.679 5.144 4.470 -0.008 0.000 0.295 143 S C -0.614 173.898 174.600 -0.147 0.000 1.098 143 S CA -0.423 57.714 58.200 -0.105 0.000 0.999 143 S CB 1.390 64.535 63.200 -0.093 0.000 1.034 143 S HN 0.503 nan 8.310 nan 0.000 0.483 144 I N 3.744 124.242 120.570 -0.120 0.000 2.441 144 I HA 0.295 4.461 4.170 -0.008 0.000 0.287 144 I C 1.279 177.315 176.117 -0.136 0.000 1.049 144 I CA 0.298 61.493 61.300 -0.175 0.000 1.381 144 I CB 0.929 38.859 38.000 -0.116 0.000 1.409 144 I HN 0.640 nan 8.210 nan 0.000 0.523 145 K N 4.266 124.577 120.400 -0.149 0.000 2.244 145 K HA 0.305 4.621 4.320 -0.008 0.000 0.200 145 K C 0.744 177.297 176.600 -0.078 0.000 1.052 145 K CA 0.160 56.388 56.287 -0.098 0.000 0.980 145 K CB 0.313 32.760 32.500 -0.090 0.000 0.838 145 K HN 0.722 nan 8.250 nan 0.000 0.481 146 A N 1.327 124.095 122.820 -0.087 0.000 2.327 146 A HA 0.266 4.582 4.320 -0.008 0.000 0.255 146 A C 0.038 177.587 177.584 -0.058 0.000 1.099 146 A CA 0.039 52.040 52.037 -0.060 0.000 0.801 146 A CB 0.679 19.648 19.000 -0.051 0.000 1.062 146 A HN 0.158 nan 8.150 nan 0.000 0.496 147 S N -0.918 114.755 115.700 -0.045 0.000 2.546 147 S HA 0.681 5.146 4.470 -0.008 0.000 0.274 147 S C 0.223 174.795 174.600 -0.046 0.000 1.121 147 S CA 0.867 59.036 58.200 -0.052 0.000 0.887 147 S CB 0.832 64.005 63.200 -0.046 0.000 1.094 147 S HN 2.829 nan 8.310 nan 0.000 0.474 148 G N 2.788 111.549 108.800 -0.065 0.000 2.539 148 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.256 148 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.256 148 G C -0.098 174.789 174.900 -0.021 0.000 1.233 148 G CA -0.111 44.962 45.100 -0.045 0.000 0.936 148 G HN 1.526 nan 8.290 nan 0.000 0.571 149 S N -0.008 115.690 115.700 -0.002 0.000 2.565 149 S HA 0.557 5.023 4.470 -0.008 0.000 0.276 149 S C 0.557 175.169 174.600 0.020 0.000 1.326 149 S CA 0.112 58.321 58.200 0.016 0.000 1.045 149 S CB 1.281 64.492 63.200 0.018 0.000 0.918 149 S HN 1.750 nan 8.310 nan 0.000 0.505 150 V N 0.905 120.842 119.914 0.038 0.000 3.001 150 V HA 0.682 4.798 4.120 -0.008 0.000 0.314 150 V C -0.536 175.585 176.094 0.045 0.000 1.099 150 V CA -1.098 61.228 62.300 0.043 0.000 0.989 150 V CB 1.885 33.746 31.823 0.065 0.000 1.040 150 V HN 0.731 nan 8.190 nan 0.000 0.434 151 N N 0.861 119.584 118.700 0.038 0.000 2.402 151 N HA 0.481 5.216 4.740 -0.008 0.000 0.294 151 N C -0.657 174.875 175.510 0.035 0.000 1.203 151 N CA -0.846 52.224 53.050 0.033 0.000 0.838 151 N CB 2.182 40.681 38.487 0.020 0.000 1.306 151 N HN 0.630 nan 8.380 nan 0.000 0.510 152 R N 1.052 121.569 120.500 0.028 0.000 2.538 152 R HA -0.059 4.277 4.340 -0.008 0.000 0.282 152 R C 0.090 176.394 176.300 0.006 0.000 1.009 152 R CA 0.902 57.013 56.100 0.019 0.000 1.063 152 R CB 0.091 30.395 30.300 0.007 0.000 0.945 152 R HN 0.740 nan 8.270 nan 0.000 0.414 153 E N -0.264 119.934 120.200 -0.002 0.000 4.047 153 E HA -0.271 4.074 4.350 -0.008 0.000 0.340 153 E C -0.435 176.167 176.600 0.003 0.000 0.720 153 E CA 0.671 57.064 56.400 -0.011 0.000 1.320 153 E CB -0.630 29.061 29.700 -0.015 0.000 1.685 153 E HN 0.661 nan 8.360 nan 0.000 0.416 154 Q N 1.439 121.250 119.800 0.019 0.000 2.288 154 Q HA 0.210 4.545 4.340 -0.008 0.000 0.258 154 Q C -0.155 175.867 176.000 0.037 0.000 0.957 154 Q CA -0.045 55.773 55.803 0.025 0.000 0.919 154 Q CB 0.724 29.480 28.738 0.029 0.000 1.185 154 Q HN 0.116 nan 8.270 nan 0.000 0.408 155 E N 2.398 122.618 120.200 0.033 0.000 2.359 155 E HA 0.117 4.463 4.350 -0.008 0.000 0.255 155 E C -0.599 176.029 176.600 0.046 0.000 1.191 155 E CA -0.530 55.901 56.400 0.051 0.000 0.952 155 E CB 0.455 30.179 29.700 0.041 0.000 1.152 155 E HN 0.763 nan 8.360 nan 0.000 0.496 156 D N -0.335 120.100 120.400 0.059 0.000 2.689 156 D HA -0.185 4.450 4.640 -0.008 0.000 0.237 156 D C 0.196 176.493 176.300 -0.004 0.000 1.148 156 D CA 0.821 54.837 54.000 0.026 0.000 0.656 156 D CB -1.014 39.792 40.800 0.010 0.000 1.050 156 D HN 0.550 nan 8.370 nan 0.000 0.426 157 I N -3.258 117.313 120.570 0.003 0.000 3.645 157 I HA 0.206 4.372 4.170 -0.008 0.000 0.300 157 I C 0.755 176.743 176.117 -0.214 0.000 1.260 157 I CA 0.003 61.257 61.300 -0.078 0.000 1.365 157 I CB 0.230 38.207 38.000 -0.038 0.000 1.077 157 I HN 0.049 nan 8.210 nan 0.000 0.439 158 V N -1.767 118.009 119.914 -0.230 0.000 3.202 158 V HA 0.611 4.727 4.120 -0.008 0.000 0.306 158 V C -1.052 174.894 176.094 -0.245 0.000 1.283 158 V CA -0.940 61.160 62.300 -0.333 0.000 1.065 158 V CB 1.910 33.398 31.823 -0.559 0.000 1.079 158 V HN 0.184 nan 8.190 nan 0.000 0.448 159 K N 0.759 121.012 120.400 -0.245 0.000 2.464 159 K HA 0.733 5.048 4.320 -0.008 0.000 0.253 159 K C -1.933 174.522 176.600 -0.243 0.000 0.933 159 K CA -0.811 55.355 56.287 -0.202 0.000 0.801 159 K CB 2.330 34.746 32.500 -0.140 0.000 1.271 159 K HN 0.774 nan 8.250 nan 0.000 0.430 160 I N 4.500 124.921 120.570 -0.249 0.000 2.330 160 I HA 0.153 4.319 4.170 -0.008 0.000 0.286 160 I C 0.076 176.097 176.117 -0.160 0.000 1.025 160 I CA -0.160 60.982 61.300 -0.263 0.000 1.197 160 I CB 1.128 38.919 38.000 -0.349 0.000 1.358 160 I HN 0.573 nan 8.210 nan 0.000 0.467 161 E N 0.000 120.123 120.200 -0.129 0.000 2.725 161 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 161 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 161 E CB 0.000 29.657 29.700 -0.073 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440