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 2wdj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 L N 2.526 123.800 121.223 0.085 0.000 2.410 2 L HA 0.319 4.659 4.340 -0.000 0.000 0.260 2 L C -1.240 175.653 176.870 0.038 0.000 1.277 2 L CA 0.198 55.115 54.840 0.128 0.000 0.755 2 L CB -0.027 42.126 42.059 0.157 0.000 0.969 2 L HN 0.365 nan 8.230 nan 0.000 0.578 3 M N 0.110 119.693 119.600 -0.028 0.000 2.508 3 M HA 0.780 5.260 4.480 -0.000 0.000 0.327 3 M C -2.312 173.845 176.300 -0.240 0.000 1.160 3 M CA -1.653 53.463 55.300 -0.307 0.000 0.980 3 M CB 1.727 34.120 32.600 -0.344 0.000 1.693 3 M HN 0.120 nan 8.290 nan 0.000 0.452 4 P HA 0.050 nan 4.420 nan 0.000 0.262 4 P C -0.415 176.795 177.300 -0.148 0.000 1.455 4 P CA 0.049 63.075 63.100 -0.125 0.000 1.217 4 P CB -0.410 31.161 31.700 -0.215 0.000 1.625 5 R N 1.906 122.376 120.500 -0.050 0.000 2.482 5 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 5 R C 0.945 177.222 176.300 -0.038 0.000 1.266 5 R CA 0.686 56.761 56.100 -0.043 0.000 1.251 5 R CB -0.608 29.689 30.300 -0.005 0.000 0.772 5 R HN 0.305 nan 8.270 nan 0.000 0.497 6 R N -0.155 120.312 120.500 -0.056 0.000 2.487 6 R HA 0.109 4.449 4.340 -0.000 0.000 0.237 6 R C -0.667 175.604 176.300 -0.049 0.000 0.629 6 R CA -0.260 55.816 56.100 -0.039 0.000 0.861 6 R CB 0.053 30.337 30.300 -0.027 0.000 1.381 6 R HN 0.229 nan 8.270 nan 0.000 0.558 7 M N 0.864 120.425 119.600 -0.066 0.000 2.189 7 M HA -0.166 4.314 4.480 -0.000 0.000 0.319 7 M C 1.609 177.863 176.300 -0.076 0.000 0.991 7 M CA 1.219 56.480 55.300 -0.065 0.000 1.000 7 M CB 0.518 33.100 32.600 -0.031 0.000 1.542 7 M HN -0.077 nan 8.290 nan 0.000 0.442 8 K N 1.278 121.577 120.400 -0.169 0.000 2.021 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 8 K C -0.205 176.265 176.600 -0.217 0.000 1.047 8 K CA 1.234 57.324 56.287 -0.328 0.000 0.943 8 K CB 0.118 32.205 32.500 -0.689 0.000 0.725 8 K HN 0.514 nan 8.250 nan 0.000 0.439 9 Y N 0.090 120.395 120.300 0.009 0.000 2.409 9 Y HA 0.232 4.782 4.550 -0.000 0.000 0.339 9 Y C 1.337 177.251 175.900 0.024 0.000 1.033 9 Y CA -1.142 56.966 58.100 0.013 0.000 1.094 9 Y CB 1.818 40.283 38.460 0.009 0.000 1.210 9 Y HN -0.103 nan 8.280 nan 0.000 0.456 10 R N 1.852 122.476 120.500 0.206 0.000 2.064 10 R HA -0.024 4.315 4.340 -0.000 0.000 0.228 10 R C -0.389 175.972 176.300 0.102 0.000 1.144 10 R CA 1.332 57.508 56.100 0.128 0.000 0.932 10 R CB 0.161 30.511 30.300 0.083 0.000 0.833 10 R HN 0.589 nan 8.270 nan 0.000 0.429 11 K N 0.521 120.961 120.400 0.065 0.000 2.203 11 K HA 0.182 4.502 4.320 -0.000 0.000 0.251 11 K C -1.027 175.598 176.600 0.043 0.000 0.944 11 K CA -0.720 55.584 56.287 0.028 0.000 0.829 11 K CB 2.026 34.521 32.500 -0.008 0.000 1.125 11 K HN 0.241 nan 8.250 nan 0.000 0.430 12 Q N 0.923 120.741 119.800 0.030 0.000 2.456 12 Q HA 0.291 4.631 4.340 -0.000 0.000 0.283 12 Q C -0.942 175.073 176.000 0.025 0.000 1.084 12 Q CA -1.040 54.786 55.803 0.039 0.000 0.801 12 Q CB 1.600 30.369 28.738 0.052 0.000 1.434 12 Q HN 0.416 nan 8.270 nan 0.000 0.419 13 Q N 0.622 120.445 119.800 0.038 0.000 2.524 13 Q HA 0.092 4.432 4.340 -0.000 0.000 0.246 13 Q C 0.635 176.691 176.000 0.094 0.000 1.063 13 Q CA 0.178 56.016 55.803 0.059 0.000 0.945 13 Q CB 0.786 29.557 28.738 0.055 0.000 1.292 13 Q HN 0.579 nan 8.270 nan 0.000 0.518 14 R N 0.369 120.972 120.500 0.170 0.000 2.057 14 R HA 0.056 4.396 4.340 -0.000 0.000 0.224 14 R C 0.455 176.960 176.300 0.342 0.000 1.136 14 R CA 0.679 56.990 56.100 0.352 0.000 0.968 14 R CB -0.372 30.189 30.300 0.436 0.000 0.863 14 R HN 0.914 nan 8.270 nan 0.000 0.433 15 G N 1.844 110.771 108.800 0.212 0.000 3.116 15 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.685 15 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.685 15 G C -0.592 174.420 174.900 0.186 0.000 1.327 15 G CA -0.020 45.178 45.100 0.163 0.000 1.107 15 G HN 0.360 nan 8.290 nan 0.000 0.591 16 R N 0.390 120.955 120.500 0.108 0.000 2.652 16 R HA 0.718 5.058 4.340 -0.000 0.000 0.272 16 R C 0.433 176.787 176.300 0.089 0.000 1.162 16 R CA -0.567 55.579 56.100 0.076 0.000 1.199 16 R CB 0.197 30.516 30.300 0.031 0.000 1.166 16 R HN 0.597 nan 8.270 nan 0.000 0.597 17 L N 1.508 122.764 121.223 0.056 0.000 2.386 17 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 17 L C -0.700 176.186 176.870 0.026 0.000 0.993 17 L CA -1.333 53.541 54.840 0.057 0.000 0.819 17 L CB 1.754 43.854 42.059 0.069 0.000 1.294 17 L HN 0.466 nan 8.230 nan 0.000 0.414 18 K N 0.985 121.400 120.400 0.026 0.000 2.211 18 K HA 0.624 4.944 4.320 -0.000 0.000 0.237 18 K C 0.349 176.955 176.600 0.010 0.000 1.002 18 K CA -0.639 55.656 56.287 0.014 0.000 0.885 18 K CB 1.440 33.948 32.500 0.014 0.000 1.136 18 K HN 0.697 nan 8.250 nan 0.000 0.448 19 G N 0.017 108.819 108.800 0.004 0.000 2.466 19 G HA2 0.316 4.276 3.960 -0.000 0.000 0.279 19 G HA3 0.316 4.276 3.960 -0.000 0.000 0.279 19 G C 0.065 174.966 174.900 0.002 0.000 1.410 19 G CA 0.662 45.763 45.100 0.001 0.000 1.065 19 G HN 0.846 nan 8.290 nan 0.000 0.547 20 A N -3.288 119.531 122.820 -0.002 0.000 6.088 20 A HA 0.205 4.525 4.320 -0.000 0.000 0.261 20 A C 0.423 178.003 177.584 -0.008 0.000 2.138 20 A CA 1.338 53.372 52.037 -0.005 0.000 0.708 20 A CB -1.568 17.431 19.000 -0.002 0.000 1.068 20 A HN 2.173 nan 8.150 nan 0.000 0.364 21 T N -0.822 113.725 114.554 -0.011 0.000 3.087 21 T HA 0.443 4.793 4.350 -0.000 0.000 0.351 21 T C 0.257 174.945 174.700 -0.019 0.000 1.520 21 T CA -0.175 61.914 62.100 -0.018 0.000 1.111 21 T CB 1.647 70.495 68.868 -0.033 0.000 1.353 21 T HN 0.728 nan 8.240 nan 0.000 0.481 22 K N 0.693 121.082 120.400 -0.019 0.000 2.555 22 K HA 0.292 4.612 4.320 -0.000 0.000 0.193 22 K C 1.050 177.632 176.600 -0.031 0.000 1.032 22 K CA 0.678 56.955 56.287 -0.017 0.000 1.004 22 K CB -0.038 32.456 32.500 -0.011 0.000 0.804 22 K HN 0.889 nan 8.250 nan 0.000 0.496 23 G N -1.619 107.148 108.800 -0.054 0.000 2.357 23 G HA2 0.260 4.220 3.960 -0.000 0.000 0.289 23 G HA3 0.260 4.220 3.960 -0.000 0.000 0.289 23 G C -0.247 174.560 174.900 -0.155 0.000 1.302 23 G CA -0.268 44.775 45.100 -0.096 0.000 0.936 23 G HN 0.119 nan 8.290 nan 0.000 0.513 24 G N -0.278 108.351 108.800 -0.285 0.000 2.248 24 G HA2 0.129 4.089 3.960 -0.000 0.000 0.252 24 G HA3 0.129 4.089 3.960 -0.000 0.000 0.252 24 G C 0.364 175.098 174.900 -0.276 0.000 1.085 24 G CA 1.128 46.032 45.100 -0.327 0.000 0.845 24 G HN 1.867 nan 8.290 nan 0.000 0.494 25 D N -0.916 119.290 120.400 -0.322 0.000 2.479 25 D HA 0.278 4.918 4.640 -0.000 0.000 0.218 25 D C 0.356 176.537 176.300 -0.198 0.000 1.177 25 D CA -0.003 53.886 54.000 -0.185 0.000 0.830 25 D CB -0.081 40.650 40.800 -0.116 0.000 1.014 25 D HN 0.756 nan 8.370 nan 0.000 0.503 26 Y N -2.436 117.751 120.300 -0.188 0.000 2.457 26 Y HA 0.511 5.061 4.550 -0.000 0.000 0.343 26 Y C 0.839 176.808 175.900 0.114 0.000 0.994 26 Y CA -1.645 56.254 58.100 -0.334 0.000 1.031 26 Y CB 0.866 39.114 38.460 -0.353 0.000 1.246 26 Y HN -0.312 nan 8.280 nan 0.000 0.449 27 V N 2.747 123.097 119.914 0.727 0.000 2.250 27 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 27 V C 2.242 178.573 176.094 0.396 0.000 1.060 27 V CA 3.672 66.257 62.300 0.475 0.000 1.030 27 V CB -1.349 30.668 31.823 0.323 0.000 0.643 27 V HN 1.409 nan 8.190 nan 0.000 0.445 28 A N -2.424 120.624 122.820 0.379 0.000 3.776 28 A HA -0.344 3.976 4.320 -0.000 0.000 0.269 28 A C 1.273 178.668 177.584 -0.315 0.000 1.008 28 A CA 2.700 54.813 52.037 0.126 0.000 1.013 28 A CB -1.626 17.588 19.000 0.357 0.000 1.025 28 A HN 0.608 nan 8.150 nan 0.000 0.770 29 F N -2.558 117.245 119.950 -0.246 0.000 2.244 29 F HA 0.463 4.990 4.527 -0.000 0.000 0.272 29 F C 1.770 177.264 175.800 -0.510 0.000 0.882 29 F CA 0.395 58.016 58.000 -0.631 0.000 1.101 29 F CB -0.428 37.712 39.000 -1.433 0.000 1.097 29 F HN 0.428 nan 8.300 nan 0.000 0.762 30 G N -0.386 108.369 108.800 -0.075 0.000 2.795 30 G HA2 0.298 4.258 3.960 -0.000 0.000 0.267 30 G HA3 0.298 4.258 3.960 -0.000 0.000 0.267 30 G C -0.105 174.826 174.900 0.052 0.000 1.362 30 G CA -0.169 45.032 45.100 0.168 0.000 1.048 30 G HN -0.004 nan 8.290 nan 0.000 0.547 31 D N -1.232 119.202 120.400 0.057 0.000 2.197 31 D HA 0.074 4.714 4.640 -0.000 0.000 0.212 31 D C -0.161 175.868 176.300 -0.450 0.000 0.963 31 D CA 1.343 55.210 54.000 -0.221 0.000 0.864 31 D CB 0.140 40.853 40.800 -0.144 0.000 1.009 31 D HN 0.298 nan 8.370 nan 0.000 0.479 32 Y N -0.329 120.034 120.300 0.105 0.000 2.524 32 Y HA 0.602 5.152 4.550 -0.000 0.000 0.344 32 Y C 0.798 176.801 175.900 0.172 0.000 1.012 32 Y CA -0.980 57.190 58.100 0.116 0.000 1.068 32 Y CB 2.471 40.999 38.460 0.113 0.000 1.249 32 Y HN -0.161 nan 8.280 nan 0.000 0.468 33 G N 0.634 109.625 108.800 0.319 0.000 2.725 33 G HA2 0.579 4.539 3.960 -0.000 0.000 0.288 33 G HA3 0.579 4.539 3.960 -0.000 0.000 0.288 33 G C -2.468 172.581 174.900 0.249 0.000 1.399 33 G CA -0.848 44.422 45.100 0.284 0.000 0.859 33 G HN 0.428 nan 8.290 nan 0.000 0.479 34 L N 1.394 122.760 121.223 0.238 0.000 2.318 34 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 34 L C -0.173 176.767 176.870 0.116 0.000 1.008 34 L CA -0.971 53.985 54.840 0.194 0.000 0.846 34 L CB 1.093 43.318 42.059 0.276 0.000 1.220 34 L HN 0.399 nan 8.230 nan 0.000 0.423 35 V N 5.076 125.044 119.914 0.090 0.000 2.743 35 V HA 0.858 4.978 4.120 -0.000 0.000 0.301 35 V C 0.197 176.306 176.094 0.024 0.000 1.057 35 V CA -0.171 62.155 62.300 0.044 0.000 1.006 35 V CB 1.732 33.584 31.823 0.048 0.000 1.024 35 V HN 0.968 nan 8.190 nan 0.000 0.473 36 A N 5.724 128.543 122.820 -0.002 0.000 2.290 36 A HA 0.608 4.928 4.320 -0.000 0.000 0.310 36 A C 0.490 178.072 177.584 -0.003 0.000 1.202 36 A CA -0.567 51.465 52.037 -0.007 0.000 0.837 36 A CB 0.840 19.826 19.000 -0.024 0.000 1.139 36 A HN 0.937 nan 8.150 nan 0.000 0.509 37 L N 0.982 122.205 121.223 -0.001 0.000 2.354 37 L HA 0.143 4.483 4.340 -0.000 0.000 0.212 37 L C 0.806 177.674 176.870 -0.005 0.000 1.091 37 L CA 0.577 55.417 54.840 -0.001 0.000 0.828 37 L CB -0.375 41.685 42.059 0.001 0.000 0.973 37 L HN 0.872 nan 8.230 nan 0.000 0.461 38 E N 0.611 120.806 120.200 -0.007 0.000 2.312 38 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 38 E C -2.752 173.842 176.600 -0.010 0.000 0.894 38 E CA -2.517 53.877 56.400 -0.010 0.000 0.773 38 E CB 1.816 31.507 29.700 -0.014 0.000 1.241 38 E HN -0.210 nan 8.360 nan 0.000 0.432 39 P HA 0.409 nan 4.420 nan 0.000 0.278 39 P C -1.015 176.279 177.300 -0.010 0.000 1.238 39 P CA -0.129 62.970 63.100 -0.002 0.000 0.794 39 P CB 1.343 33.041 31.700 -0.002 0.000 0.955 40 A N 1.728 124.563 122.820 0.025 0.000 2.522 40 A HA 0.404 4.724 4.320 -0.000 0.000 0.294 40 A C -1.951 175.742 177.584 0.181 0.000 1.001 40 A CA -0.783 51.267 52.037 0.022 0.000 0.642 40 A CB 0.116 19.112 19.000 -0.008 0.000 1.326 40 A HN 0.313 nan 8.150 nan 0.000 0.435 41 W N 0.909 122.165 121.300 -0.074 0.000 2.358 41 W HA 0.562 5.222 4.660 -0.000 0.000 0.307 41 W C -0.550 175.905 176.519 -0.107 0.000 1.203 41 W CA -0.835 56.452 57.345 -0.097 0.000 1.279 41 W CB 0.619 29.994 29.460 -0.141 0.000 1.264 41 W HN 0.354 nan 8.180 nan 0.000 0.474 42 I N 3.670 124.302 120.570 0.104 0.000 2.297 42 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 42 I C 1.124 177.242 176.117 0.001 0.000 1.033 42 I CA -0.607 60.715 61.300 0.036 0.000 1.253 42 I CB 0.493 38.496 38.000 0.006 0.000 1.396 42 I HN 0.285 nan 8.210 nan 0.000 0.476 43 T N 2.893 117.443 114.554 -0.006 0.000 2.900 43 T HA 0.305 4.655 4.350 -0.000 0.000 0.307 43 T C 1.381 176.086 174.700 0.010 0.000 1.065 43 T CA -0.101 61.984 62.100 -0.025 0.000 1.105 43 T CB 1.092 69.941 68.868 -0.032 0.000 0.979 43 T HN 0.630 nan 8.240 nan 0.000 0.544 44 A N 2.165 124.993 122.820 0.014 0.000 2.019 44 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 44 A C 2.459 180.079 177.584 0.061 0.000 1.164 44 A CA 1.154 53.217 52.037 0.043 0.000 0.644 44 A CB -0.634 18.394 19.000 0.047 0.000 0.805 44 A HN 0.887 nan 8.150 nan 0.000 0.449 45 Q N 0.205 120.034 119.800 0.048 0.000 2.079 45 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 45 Q C 1.960 177.994 176.000 0.058 0.000 0.974 45 Q CA 1.739 57.572 55.803 0.049 0.000 0.840 45 Q CB -0.780 27.980 28.738 0.037 0.000 0.898 45 Q HN 0.848 nan 8.270 nan 0.000 0.430 46 Q N 0.583 120.419 119.800 0.060 0.000 2.030 46 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 46 Q C 2.369 178.450 176.000 0.135 0.000 0.986 46 Q CA 1.170 57.022 55.803 0.080 0.000 0.843 46 Q CB -0.248 28.532 28.738 0.069 0.000 0.904 46 Q HN 0.322 nan 8.270 nan 0.000 0.420 47 I N 0.925 121.591 120.570 0.159 0.000 2.053 47 I HA -0.333 3.837 4.170 -0.000 0.000 0.227 47 I C 2.433 178.679 176.117 0.214 0.000 1.017 47 I CA 1.632 63.098 61.300 0.277 0.000 1.315 47 I CB -0.413 37.712 38.000 0.209 0.000 1.036 47 I HN 0.243 nan 8.210 nan 0.000 0.386 48 E N 1.056 121.339 120.200 0.138 0.000 2.401 48 E HA -0.248 4.102 4.350 -0.000 0.000 0.204 48 E C 1.549 178.170 176.600 0.035 0.000 1.036 48 E CA 1.583 58.030 56.400 0.079 0.000 0.856 48 E CB -0.069 29.672 29.700 0.069 0.000 0.770 48 E HN 0.508 nan 8.360 nan 0.000 0.527 49 A N -0.168 122.678 122.820 0.044 0.000 1.956 49 A HA 0.405 4.725 4.320 -0.000 0.000 0.212 49 A C 2.255 179.825 177.584 -0.023 0.000 1.188 49 A CA 0.786 52.830 52.037 0.012 0.000 0.675 49 A CB -0.334 18.683 19.000 0.028 0.000 0.845 49 A HN 0.338 nan 8.150 nan 0.000 0.455 50 A N -0.497 122.317 122.820 -0.011 0.000 2.167 50 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 50 A C 2.103 179.479 177.584 -0.347 0.000 1.151 50 A CA 1.133 53.105 52.037 -0.109 0.000 0.735 50 A CB -0.351 18.676 19.000 0.045 0.000 0.802 50 A HN 0.475 nan 8.150 nan 0.000 0.467 51 R N -0.492 119.844 120.500 -0.272 0.000 2.090 51 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 51 R C 1.603 177.780 176.300 -0.204 0.000 1.100 51 R CA 1.284 57.197 56.100 -0.311 0.000 0.991 51 R CB -0.152 30.067 30.300 -0.136 0.000 0.893 51 R HN 0.251 nan 8.270 nan 0.000 0.443 52 V N 1.764 121.603 119.914 -0.126 0.000 2.490 52 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 52 V C 2.512 178.525 176.094 -0.135 0.000 1.061 52 V CA 1.753 63.993 62.300 -0.101 0.000 1.064 52 V CB -0.643 31.145 31.823 -0.058 0.000 0.670 52 V HN 0.482 nan 8.190 nan 0.000 0.461 53 A N -0.485 122.242 122.820 -0.154 0.000 1.851 53 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 53 A C 2.132 179.569 177.584 -0.244 0.000 1.195 53 A CA 2.518 54.456 52.037 -0.164 0.000 0.622 53 A CB -0.571 18.335 19.000 -0.157 0.000 0.831 53 A HN 0.414 nan 8.150 nan 0.000 0.444 54 M N -0.745 118.652 119.600 -0.338 0.000 2.605 54 M HA -0.183 4.297 4.480 -0.000 0.000 0.269 54 M C 2.215 178.123 176.300 -0.653 0.000 1.064 54 M CA 2.198 57.171 55.300 -0.545 0.000 1.078 54 M CB -0.918 31.426 32.600 -0.427 0.000 1.234 54 M HN 0.410 nan 8.290 nan 0.000 0.483 55 V N 0.404 120.101 119.914 -0.361 0.000 2.428 55 V HA -0.348 3.772 4.120 -0.000 0.000 0.255 55 V C 2.479 178.474 176.094 -0.166 0.000 1.080 55 V CA 1.993 64.177 62.300 -0.194 0.000 1.083 55 V CB -0.437 31.335 31.823 -0.085 0.000 0.665 55 V HN 0.437 nan 8.190 nan 0.000 0.461 56 R N -0.973 119.425 120.500 -0.169 0.000 2.055 56 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 56 R C 2.261 178.518 176.300 -0.071 0.000 1.143 56 R CA 1.853 57.897 56.100 -0.094 0.000 0.945 56 R CB -1.153 29.103 30.300 -0.074 0.000 0.841 56 R HN 0.856 nan 8.270 nan 0.000 0.429 57 H N 0.416 119.339 119.070 -0.245 0.000 2.355 57 H HA -0.192 4.364 4.556 -0.000 0.000 0.293 57 H C 0.406 175.688 175.328 -0.077 0.000 1.060 57 H CA 2.044 57.978 56.048 -0.190 0.000 1.167 57 H CB -0.289 29.307 29.762 -0.276 0.000 1.376 57 H HN 0.098 nan 8.280 nan 0.000 0.549 58 F N 2.474 122.269 119.950 -0.257 0.000 2.733 58 F HA 0.256 4.783 4.527 -0.000 0.000 0.344 58 F C 0.241 175.963 175.800 -0.130 0.000 1.179 58 F CA -0.897 56.925 58.000 -0.298 0.000 1.316 58 F CB -1.119 37.725 39.000 -0.260 0.000 1.577 58 F HN 0.082 nan 8.300 nan 0.000 0.591 59 R N 1.876 122.409 120.500 0.056 0.000 3.588 59 R HA 0.007 4.347 4.340 -0.000 0.000 0.321 59 R C -0.003 176.343 176.300 0.077 0.000 0.664 59 R CA 0.343 56.471 56.100 0.046 0.000 1.038 59 R CB -0.645 29.659 30.300 0.007 0.000 0.907 59 R HN 0.808 nan 8.270 nan 0.000 0.358 60 R N 0.152 120.719 120.500 0.111 0.000 3.496 60 R HA -0.095 4.245 4.340 -0.000 0.000 0.439 60 R C 0.552 176.896 176.300 0.073 0.000 1.025 60 R CA 0.352 56.495 56.100 0.073 0.000 1.004 60 R CB -1.746 28.572 30.300 0.030 0.000 1.753 60 R HN 0.874 nan 8.270 nan 0.000 0.495 61 G N -0.004 108.908 108.800 0.186 0.000 2.570 61 G HA2 0.475 4.435 3.960 -0.000 0.000 0.276 61 G HA3 0.475 4.435 3.960 -0.000 0.000 0.276 61 G C 0.892 175.741 174.900 -0.086 0.000 1.346 61 G CA 0.005 45.057 45.100 -0.080 0.000 1.034 61 G HN 0.188 nan 8.290 nan 0.000 0.512 62 G N -1.201 107.472 108.800 -0.211 0.000 2.418 62 G HA2 0.303 4.263 3.960 -0.000 0.000 0.276 62 G HA3 0.303 4.263 3.960 -0.000 0.000 0.276 62 G C 0.301 175.163 174.900 -0.063 0.000 1.442 62 G CA -0.263 44.773 45.100 -0.106 0.000 1.066 62 G HN 0.664 nan 8.290 nan 0.000 0.553 63 K N -0.670 119.665 120.400 -0.108 0.000 2.185 63 K HA 0.373 4.693 4.320 -0.000 0.000 0.271 63 K C -0.495 175.945 176.600 -0.267 0.000 1.013 63 K CA -0.299 55.843 56.287 -0.242 0.000 0.943 63 K CB 0.401 32.629 32.500 -0.454 0.000 0.998 63 K HN 0.280 nan 8.250 nan 0.000 0.468 64 I N 4.334 124.766 120.570 -0.230 0.000 2.362 64 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 64 I C -0.815 175.196 176.117 -0.177 0.000 0.994 64 I CA -0.841 60.415 61.300 -0.072 0.000 1.158 64 I CB 0.854 38.869 38.000 0.025 0.000 1.315 64 I HN 0.416 nan 8.210 nan 0.000 0.451 65 F N 6.737 126.766 119.950 0.130 0.000 2.411 65 F HA 0.446 4.973 4.527 -0.000 0.000 0.355 65 F C 0.558 176.440 175.800 0.137 0.000 1.117 65 F CA -0.772 57.269 58.000 0.069 0.000 1.139 65 F CB 0.948 39.960 39.000 0.020 0.000 1.120 65 F HN 0.278 nan 8.300 nan 0.000 0.493 66 I N 1.532 122.257 120.570 0.258 0.000 2.328 66 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 66 I C 0.087 176.228 176.117 0.040 0.000 1.012 66 I CA -0.694 60.754 61.300 0.247 0.000 1.195 66 I CB 1.393 39.554 38.000 0.269 0.000 1.350 66 I HN 0.609 nan 8.210 nan 0.000 0.464 67 R N 6.555 127.033 120.500 -0.037 0.000 2.586 67 R HA 0.470 4.810 4.340 -0.000 0.000 0.306 67 R C -0.241 176.000 176.300 -0.098 0.000 1.079 67 R CA -0.112 55.922 56.100 -0.110 0.000 1.083 67 R CB 0.138 30.356 30.300 -0.136 0.000 1.306 67 R HN 0.778 nan 8.270 nan 0.000 0.567 68 I N -3.661 116.868 120.570 -0.068 0.000 2.865 68 I HA 0.606 4.776 4.170 -0.000 0.000 0.302 68 I C -1.384 174.814 176.117 0.136 0.000 1.140 68 I CA -1.249 60.037 61.300 -0.023 0.000 1.021 68 I CB 2.185 40.120 38.000 -0.109 0.000 1.233 68 I HN -0.253 nan 8.210 nan 0.000 0.427 69 F N 5.722 125.624 119.950 -0.081 0.000 2.561 69 F HA 0.644 5.171 4.527 -0.000 0.000 0.313 69 F C -2.702 173.060 175.800 -0.063 0.000 1.126 69 F CA -2.627 55.335 58.000 -0.064 0.000 0.918 69 F CB 2.767 41.728 39.000 -0.064 0.000 1.199 69 F HN 0.280 nan 8.300 nan 0.000 0.444 70 P HA 0.199 nan 4.420 nan 0.000 0.274 70 P C -0.622 176.229 177.300 -0.748 0.000 1.470 70 P CA 0.032 62.846 63.100 -0.475 0.000 1.001 70 P CB 0.669 32.199 31.700 -0.284 0.000 1.332 71 D N 2.085 122.191 120.400 -0.490 0.000 2.423 71 D HA 0.005 4.645 4.640 -0.000 0.000 0.212 71 D C 0.422 176.620 176.300 -0.169 0.000 1.060 71 D CA 0.093 53.858 54.000 -0.392 0.000 0.872 71 D CB 0.305 40.982 40.800 -0.204 0.000 1.012 71 D HN 0.256 nan 8.370 nan 0.000 0.503 72 K N 1.984 122.296 120.400 -0.146 0.000 2.339 72 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 72 K C -2.661 173.936 176.600 -0.005 0.000 1.050 72 K CA -1.565 54.646 56.287 -0.127 0.000 0.956 72 K CB 1.079 33.380 32.500 -0.331 0.000 0.990 72 K HN -0.152 nan 8.250 nan 0.000 0.475 73 P HA 0.032 nan 4.420 nan 0.000 0.286 73 P C -1.474 175.752 177.300 -0.122 0.000 1.269 73 P CA -0.312 62.750 63.100 -0.063 0.000 0.787 73 P CB 0.327 32.035 31.700 0.014 0.000 0.920 74 Y N 3.025 123.129 120.300 -0.327 0.000 2.313 74 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 74 Y C -0.064 175.754 175.900 -0.136 0.000 1.071 74 Y CA -0.008 57.976 58.100 -0.193 0.000 1.169 74 Y CB 0.720 39.100 38.460 -0.133 0.000 1.192 74 Y HN 0.225 nan 8.280 nan 0.000 0.487 75 T N 7.212 121.429 114.554 -0.561 0.000 2.824 75 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 75 T C -1.376 172.996 174.700 -0.547 0.000 0.993 75 T CA -0.896 60.934 62.100 -0.450 0.000 0.967 75 T CB 0.903 69.648 68.868 -0.205 0.000 0.960 75 T HN 0.641 nan 8.240 nan 0.000 0.441 76 K N 2.523 122.699 120.400 -0.374 0.000 2.523 76 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 76 K C -1.150 175.362 176.600 -0.146 0.000 0.932 76 K CA -0.864 55.266 56.287 -0.261 0.000 0.812 76 K CB 1.594 33.936 32.500 -0.263 0.000 1.326 76 K HN 0.314 nan 8.250 nan 0.000 0.433 77 K N 3.271 123.612 120.400 -0.099 0.000 2.118 77 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 77 K C -2.267 174.302 176.600 -0.051 0.000 1.000 77 K CA -1.896 54.351 56.287 -0.066 0.000 0.929 77 K CB 0.781 33.251 32.500 -0.049 0.000 1.021 77 K HN 0.496 nan 8.250 nan 0.000 0.463 78 P HA -0.130 nan 4.420 nan 0.000 0.271 78 P C -0.493 176.793 177.300 -0.023 0.000 1.228 78 P CA 0.097 63.180 63.100 -0.029 0.000 0.797 78 P CB 0.423 32.109 31.700 -0.024 0.000 0.914 79 L N 1.846 123.059 121.223 -0.017 0.000 2.380 79 L HA 0.014 4.354 4.340 -0.000 0.000 0.273 79 L C 1.004 177.868 176.870 -0.011 0.000 1.138 79 L CA 0.377 55.210 54.840 -0.012 0.000 0.832 79 L CB -0.156 41.899 42.059 -0.007 0.000 1.124 79 L HN 0.639 nan 8.230 nan 0.000 0.454 80 E N -0.086 120.109 120.200 -0.010 0.000 3.801 80 E HA -0.234 4.116 4.350 -0.000 0.000 0.319 80 E C -0.140 176.454 176.600 -0.010 0.000 0.784 80 E CA 0.597 56.992 56.400 -0.009 0.000 1.183 80 E CB -1.232 28.463 29.700 -0.007 0.000 1.601 80 E HN 0.453 nan 8.360 nan 0.000 0.441 81 V N 0.932 120.838 119.914 -0.013 0.000 3.133 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 81 V C 0.687 176.773 176.094 -0.013 0.000 1.084 81 V CA 0.064 62.356 62.300 -0.013 0.000 1.089 81 V CB 1.094 32.907 31.823 -0.017 0.000 1.073 81 V HN 0.274 nan 8.190 nan 0.000 0.477 82 R N 4.397 124.890 120.500 -0.012 0.000 2.607 82 R HA 0.594 4.934 4.340 -0.000 0.000 0.261 82 R C -0.154 176.139 176.300 -0.012 0.000 1.051 82 R CA -1.082 55.011 56.100 -0.011 0.000 1.110 82 R CB 0.277 30.572 30.300 -0.009 0.000 1.158 82 R HN 0.589 nan 8.270 nan 0.000 0.543 83 M N 0.576 120.169 119.600 -0.011 0.000 2.231 83 M HA 0.093 4.573 4.480 -0.000 0.000 0.299 83 M C 1.096 177.389 176.300 -0.012 0.000 1.076 83 M CA 1.397 56.690 55.300 -0.012 0.000 1.152 83 M CB -0.862 31.732 32.600 -0.010 0.000 1.414 83 M HN 1.009 nan 8.290 nan 0.000 0.439 84 G N 1.291 110.083 108.800 -0.013 0.000 2.741 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 84 G C -0.227 174.664 174.900 -0.015 0.000 1.364 84 G CA -0.184 44.908 45.100 -0.013 0.000 0.866 84 G HN 0.787 nan 8.290 nan 0.000 0.555 85 K N -1.300 119.092 120.400 -0.014 0.000 3.200 85 K HA 0.053 4.373 4.320 -0.000 0.000 0.272 85 K C 1.463 178.053 176.600 -0.018 0.000 1.150 85 K CA 2.383 58.661 56.287 -0.015 0.000 0.801 85 K CB -1.894 30.597 32.500 -0.015 0.000 1.269 85 K HN 2.943 nan 8.250 nan 0.000 0.500 86 G N -0.362 108.427 108.800 -0.018 0.000 2.548 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.208 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.208 86 G C -0.961 173.924 174.900 -0.025 0.000 1.308 86 G CA -0.075 45.013 45.100 -0.021 0.000 0.924 86 G HN 0.319 nan 8.290 nan 0.000 0.540 87 K N 0.234 120.616 120.400 -0.029 0.000 2.156 87 K HA 0.614 4.934 4.320 -0.000 0.000 0.254 87 K C 1.163 177.736 176.600 -0.045 0.000 0.950 87 K CA 0.002 56.268 56.287 -0.035 0.000 0.849 87 K CB 1.119 33.599 32.500 -0.033 0.000 1.100 87 K HN 1.258 nan 8.250 nan 0.000 0.434 88 G N 2.260 111.024 108.800 -0.059 0.000 2.785 88 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.256 88 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.256 88 G C -0.338 174.514 174.900 -0.080 0.000 1.248 88 G CA -0.370 44.684 45.100 -0.075 0.000 0.914 88 G HN 0.769 nan 8.290 nan 0.000 0.580 89 N N -2.127 116.521 118.700 -0.086 0.000 2.413 89 N HA 0.407 5.147 4.740 -0.000 0.000 0.266 89 N C -0.380 175.057 175.510 -0.122 0.000 1.238 89 N CA -0.643 52.358 53.050 -0.082 0.000 0.972 89 N CB 1.224 39.671 38.487 -0.066 0.000 1.210 89 N HN 0.244 nan 8.380 nan 0.000 0.547 90 V N 1.551 121.391 119.914 -0.123 0.000 2.385 90 V HA 0.111 4.231 4.120 -0.000 0.000 0.269 90 V C 1.055 177.026 176.094 -0.206 0.000 1.043 90 V CA -0.266 61.919 62.300 -0.191 0.000 0.906 90 V CB 0.977 32.676 31.823 -0.207 0.000 0.995 90 V HN 0.611 nan 8.190 nan 0.000 0.467 91 E N 3.278 123.347 120.200 -0.217 0.000 2.016 91 E HA 0.141 4.491 4.350 -0.000 0.000 0.190 91 E C 0.934 177.465 176.600 -0.116 0.000 0.985 91 E CA 1.306 57.629 56.400 -0.129 0.000 0.802 91 E CB 0.327 29.974 29.700 -0.087 0.000 0.762 91 E HN 0.867 nan 8.360 nan 0.000 0.448 92 G N -1.467 107.245 108.800 -0.147 0.000 2.600 92 G HA2 0.469 4.429 3.960 -0.000 0.000 0.293 92 G HA3 0.469 4.429 3.960 -0.000 0.000 0.293 92 G C -1.690 172.994 174.900 -0.360 0.000 1.408 92 G CA -0.798 44.178 45.100 -0.207 0.000 0.782 92 G HN -0.010 nan 8.290 nan 0.000 0.482 93 Y N -1.073 119.208 120.300 -0.030 0.000 2.528 93 Y HA 0.726 5.276 4.550 -0.000 0.000 0.335 93 Y C 0.718 176.518 175.900 -0.167 0.000 1.093 93 Y CA -0.705 57.325 58.100 -0.116 0.000 1.134 93 Y CB 2.280 40.629 38.460 -0.185 0.000 1.253 93 Y HN 0.588 nan 8.280 nan 0.000 0.478 94 V N -1.436 118.425 119.914 -0.088 0.000 3.181 94 V HA 1.012 5.132 4.120 -0.000 0.000 0.308 94 V C -1.150 174.818 176.094 -0.210 0.000 1.214 94 V CA -1.433 60.767 62.300 -0.168 0.000 1.053 94 V CB 1.534 33.213 31.823 -0.240 0.000 1.069 94 V HN 0.953 nan 8.190 nan 0.000 0.441 95 A N 1.243 123.974 122.820 -0.148 0.000 2.331 95 A HA 0.836 5.156 4.320 -0.000 0.000 0.320 95 A C -0.495 177.046 177.584 -0.070 0.000 1.138 95 A CA -0.699 51.267 52.037 -0.117 0.000 0.790 95 A CB 1.395 20.354 19.000 -0.068 0.000 1.206 95 A HN 1.419 nan 8.150 nan 0.000 0.470 96 V N 2.413 122.289 119.914 -0.063 0.000 2.530 96 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 96 V C -0.109 176.008 176.094 0.039 0.000 1.048 96 V CA -0.207 62.119 62.300 0.043 0.000 0.997 96 V CB 1.127 32.978 31.823 0.047 0.000 0.987 96 V HN 0.582 nan 8.190 nan 0.000 0.477 97 V N 5.658 125.613 119.914 0.068 0.000 2.488 97 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 97 V C -0.043 176.066 176.094 0.025 0.000 1.027 97 V CA -0.900 61.412 62.300 0.019 0.000 0.862 97 V CB 1.601 33.418 31.823 -0.010 0.000 1.008 97 V HN 0.882 nan 8.190 nan 0.000 0.428 98 K N 4.712 125.119 120.400 0.012 0.000 2.106 98 K HA 0.547 4.867 4.320 -0.000 0.000 0.246 98 K C -2.692 173.905 176.600 -0.006 0.000 0.987 98 K CA -1.976 54.316 56.287 0.009 0.000 0.904 98 K CB 1.118 33.624 32.500 0.010 0.000 1.071 98 K HN 0.303 nan 8.250 nan 0.000 0.453 99 P HA -0.096 nan 4.420 nan 0.000 0.261 99 P C 0.447 177.739 177.300 -0.014 0.000 1.183 99 P CA 1.112 64.207 63.100 -0.009 0.000 0.761 99 P CB 0.436 32.132 31.700 -0.006 0.000 0.785 100 G N 2.604 111.395 108.800 -0.016 0.000 2.491 100 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 100 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 100 G C 0.411 175.288 174.900 -0.039 0.000 1.052 100 G CA -0.367 44.719 45.100 -0.024 0.000 0.675 100 G HN 0.684 nan 8.290 nan 0.000 0.504 101 R N 1.162 121.635 120.500 -0.045 0.000 2.566 101 R HA 0.373 4.713 4.340 -0.000 0.000 0.273 101 R C 0.038 176.301 176.300 -0.062 0.000 0.981 101 R CA 0.560 56.621 56.100 -0.064 0.000 1.091 101 R CB 0.415 30.678 30.300 -0.062 0.000 0.924 101 R HN 0.302 nan 8.270 nan 0.000 0.411 102 V N 8.128 127.998 119.914 -0.073 0.000 2.318 102 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 102 V C 0.977 177.020 176.094 -0.084 0.000 1.030 102 V CA -0.215 62.060 62.300 -0.041 0.000 0.844 102 V CB 1.021 32.841 31.823 -0.005 0.000 1.015 102 V HN 0.911 nan 8.190 nan 0.000 0.460 103 M N 4.315 123.831 119.600 -0.140 0.000 2.074 103 M HA 0.189 4.669 4.480 -0.000 0.000 0.258 103 M C 0.200 176.297 176.300 -0.340 0.000 1.083 103 M CA 2.012 57.099 55.300 -0.355 0.000 1.128 103 M CB 0.017 32.260 32.600 -0.595 0.000 1.301 103 M HN 0.404 nan 8.290 nan 0.000 0.417 104 F N 0.341 120.335 119.950 0.072 0.000 2.509 104 F HA 0.449 4.976 4.527 -0.000 0.000 0.334 104 F C -0.288 175.604 175.800 0.154 0.000 1.060 104 F CA -1.060 57.004 58.000 0.107 0.000 0.997 104 F CB 1.343 40.402 39.000 0.098 0.000 1.271 104 F HN 0.122 nan 8.300 nan 0.000 0.488 105 E N -0.545 119.926 120.200 0.451 0.000 2.647 105 E HA 0.457 4.807 4.350 -0.000 0.000 0.320 105 E C -1.984 174.907 176.600 0.485 0.000 0.951 105 E CA -0.944 55.698 56.400 0.404 0.000 0.809 105 E CB 1.022 30.919 29.700 0.328 0.000 1.295 105 E HN 0.460 nan 8.360 nan 0.000 0.407 106 V N 0.196 120.365 119.914 0.425 0.000 2.713 106 V HA 1.010 5.130 4.120 -0.000 0.000 0.307 106 V C -0.035 176.284 176.094 0.375 0.000 1.052 106 V CA 0.059 62.596 62.300 0.395 0.000 0.967 106 V CB 1.152 33.223 31.823 0.414 0.000 1.019 106 V HN 0.998 nan 8.190 nan 0.000 0.459 107 A N 1.964 124.959 122.820 0.291 0.000 2.566 107 A HA 0.877 5.197 4.320 -0.000 0.000 0.292 107 A C 0.642 178.276 177.584 0.085 0.000 1.112 107 A CA -0.314 51.869 52.037 0.244 0.000 0.707 107 A CB 1.137 20.389 19.000 0.420 0.000 1.302 107 A HN 2.686 nan 8.150 nan 0.000 0.409 108 G N -1.224 107.612 108.800 0.060 0.000 2.176 108 G HA2 0.113 4.073 3.960 -0.000 0.000 0.252 108 G HA3 0.113 4.073 3.960 -0.000 0.000 0.252 108 G C -0.111 174.733 174.900 -0.094 0.000 1.024 108 G CA 0.501 45.596 45.100 -0.009 0.000 0.755 108 G HN 1.714 nan 8.290 nan 0.000 0.507 109 V N -0.750 119.108 119.914 -0.094 0.000 3.178 109 V HA 0.746 4.866 4.120 -0.000 0.000 0.302 109 V C 0.851 176.900 176.094 -0.075 0.000 1.262 109 V CA -0.182 62.004 62.300 -0.191 0.000 1.030 109 V CB 1.953 33.460 31.823 -0.526 0.000 1.074 109 V HN 1.002 nan 8.190 nan 0.000 0.438 110 T N -0.075 114.423 114.554 -0.094 0.000 2.906 110 T HA 0.032 4.382 4.350 -0.000 0.000 0.320 110 T C 1.093 175.750 174.700 -0.072 0.000 1.088 110 T CA 1.067 63.141 62.100 -0.042 0.000 1.120 110 T CB 0.746 69.586 68.868 -0.047 0.000 1.000 110 T HN 1.030 nan 8.240 nan 0.000 0.550 111 E N 1.244 121.401 120.200 -0.072 0.000 2.285 111 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 111 E C 1.736 178.200 176.600 -0.228 0.000 0.997 111 E CA 1.252 57.476 56.400 -0.292 0.000 0.845 111 E CB -0.165 29.468 29.700 -0.112 0.000 0.782 111 E HN 0.947 nan 8.360 nan 0.000 0.491 112 E N 0.620 120.768 120.200 -0.086 0.000 2.152 112 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 112 E C 2.112 178.728 176.600 0.025 0.000 0.983 112 E CA 0.817 57.200 56.400 -0.029 0.000 0.818 112 E CB -0.166 29.536 29.700 0.003 0.000 0.758 112 E HN 0.357 nan 8.360 nan 0.000 0.467 113 Q N 0.718 120.542 119.800 0.040 0.000 2.049 113 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 113 Q C 2.409 178.554 176.000 0.242 0.000 0.971 113 Q CA 1.219 57.141 55.803 0.198 0.000 0.833 113 Q CB -0.187 28.604 28.738 0.088 0.000 0.896 113 Q HN 0.422 nan 8.270 nan 0.000 0.434 114 A N 1.363 124.196 122.820 0.021 0.000 1.859 114 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 114 A C 2.082 179.646 177.584 -0.034 0.000 1.198 114 A CA 1.643 53.661 52.037 -0.031 0.000 0.629 114 A CB -0.575 18.123 19.000 -0.503 0.000 0.830 114 A HN 0.259 nan 8.150 nan 0.000 0.446 115 M N -0.918 118.598 119.600 -0.140 0.000 2.192 115 M HA -0.179 4.301 4.480 -0.000 0.000 0.259 115 M C 1.905 178.199 176.300 -0.011 0.000 1.071 115 M CA 2.072 57.332 55.300 -0.067 0.000 1.082 115 M CB -1.264 31.294 32.600 -0.070 0.000 1.373 115 M HN 0.632 nan 8.290 nan 0.000 0.408 116 E N -0.024 120.189 120.200 0.021 0.000 2.057 116 E HA 0.106 4.456 4.350 -0.000 0.000 0.190 116 E C 2.002 178.509 176.600 -0.155 0.000 0.969 116 E CA 1.332 57.690 56.400 -0.070 0.000 0.812 116 E CB -0.226 29.428 29.700 -0.077 0.000 0.777 116 E HN 0.320 nan 8.360 nan 0.000 0.455 117 A N 0.872 123.705 122.820 0.021 0.000 1.908 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 117 A C 2.242 179.795 177.584 -0.052 0.000 1.181 117 A CA 1.581 53.609 52.037 -0.014 0.000 0.627 117 A CB -0.816 18.265 19.000 0.135 0.000 0.818 117 A HN 0.344 nan 8.150 nan 0.000 0.445 118 L N -1.518 119.726 121.223 0.035 0.000 2.240 118 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 118 L C 2.725 179.606 176.870 0.018 0.000 1.106 118 L CA 1.143 56.012 54.840 0.048 0.000 0.793 118 L CB -0.504 41.626 42.059 0.118 0.000 0.927 118 L HN 0.471 nan 8.230 nan 0.000 0.446 119 R N 0.868 121.365 120.500 -0.006 0.000 2.070 119 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 119 R C 2.328 178.634 176.300 0.010 0.000 1.138 119 R CA 1.522 57.614 56.100 -0.013 0.000 0.936 119 R CB -0.076 30.220 30.300 -0.007 0.000 0.839 119 R HN 0.142 nan 8.270 nan 0.000 0.429 120 I N 1.337 121.912 120.570 0.008 0.000 2.248 120 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 120 I C 2.530 178.680 176.117 0.055 0.000 1.107 120 I CA 1.580 62.917 61.300 0.063 0.000 1.373 120 I CB -1.538 36.406 38.000 -0.093 0.000 1.055 120 I HN 0.329 nan 8.210 nan 0.000 0.418 121 A N 0.868 123.675 122.820 -0.023 0.000 1.902 121 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 121 A C 2.487 180.102 177.584 0.051 0.000 1.181 121 A CA 1.675 53.700 52.037 -0.020 0.000 0.623 121 A CB -1.321 17.612 19.000 -0.111 0.000 0.818 121 A HN 0.430 nan 8.150 nan 0.000 0.443 122 G N -1.839 106.966 108.800 0.009 0.000 2.501 122 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 122 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 122 G C 1.411 176.246 174.900 -0.108 0.000 1.114 122 G CA 1.065 46.139 45.100 -0.043 0.000 0.757 122 G HN 0.677 nan 8.290 nan 0.000 0.559 123 H N 0.235 119.315 119.070 0.016 0.000 2.415 123 H HA 0.096 4.652 4.556 -0.000 0.000 0.297 123 H C 2.014 177.348 175.328 0.010 0.000 1.048 123 H CA 0.890 56.940 56.048 0.004 0.000 1.365 123 H CB 0.316 30.069 29.762 -0.017 0.000 1.421 123 H HN 0.167 nan 8.280 nan 0.000 0.533 124 K N 0.864 121.340 120.400 0.127 0.000 2.486 124 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 124 K C 0.773 177.424 176.600 0.086 0.000 1.033 124 K CA 0.143 56.481 56.287 0.085 0.000 1.004 124 K CB 0.080 32.614 32.500 0.056 0.000 0.798 124 K HN 0.225 nan 8.250 nan 0.000 0.495 125 L N 2.083 123.359 121.223 0.088 0.000 2.360 125 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 125 L C -1.265 175.633 176.870 0.046 0.000 1.057 125 L CA -1.744 53.143 54.840 0.078 0.000 0.803 125 L CB 1.192 43.308 42.059 0.094 0.000 1.207 125 L HN -0.165 nan 8.230 nan 0.000 0.445 126 P HA 0.051 nan 4.420 nan 0.000 0.249 126 P C -0.178 177.126 177.300 0.005 0.000 1.241 126 P CA 0.719 63.828 63.100 0.016 0.000 0.781 126 P CB 0.120 31.826 31.700 0.009 0.000 1.088 127 I N -4.391 116.182 120.570 0.006 0.000 3.516 127 I HA 0.569 4.738 4.170 -0.000 0.000 0.302 127 I C -0.611 175.499 176.117 -0.012 0.000 1.143 127 I CA -1.745 59.553 61.300 -0.004 0.000 1.003 127 I CB 1.435 39.432 38.000 -0.004 0.000 1.347 127 I HN -0.470 nan 8.210 nan 0.000 0.486 128 K N 2.001 122.393 120.400 -0.013 0.000 2.172 128 K HA 0.496 4.816 4.320 -0.000 0.000 0.276 128 K C -0.312 176.281 176.600 -0.012 0.000 1.013 128 K CA -0.236 56.040 56.287 -0.019 0.000 0.913 128 K CB 1.851 34.344 32.500 -0.013 0.000 1.055 128 K HN 0.926 nan 8.250 nan 0.000 0.461 129 T N -0.892 113.652 114.554 -0.016 0.000 2.773 129 T HA 0.638 4.988 4.350 -0.000 0.000 0.278 129 T C -0.712 173.996 174.700 0.013 0.000 1.011 129 T CA -0.857 61.246 62.100 0.005 0.000 1.014 129 T CB 2.391 71.272 68.868 0.020 0.000 1.293 129 T HN 0.482 nan 8.240 nan 0.000 0.554 130 K N -0.230 120.192 120.400 0.037 0.000 2.556 130 K HA 0.651 4.971 4.320 -0.000 0.000 0.274 130 K C -1.565 175.084 176.600 0.082 0.000 0.966 130 K CA -0.995 55.322 56.287 0.050 0.000 0.865 130 K CB 1.948 34.477 32.500 0.049 0.000 1.444 130 K HN 0.748 nan 8.250 nan 0.000 0.433 131 I N 2.636 123.262 120.570 0.095 0.000 2.648 131 I HA 0.601 4.771 4.170 -0.000 0.000 0.304 131 I C -0.116 176.101 176.117 0.166 0.000 1.009 131 I CA -1.227 60.156 61.300 0.138 0.000 1.114 131 I CB 1.630 39.705 38.000 0.124 0.000 1.293 131 I HN 0.461 nan 8.210 nan 0.000 0.449 132 V N 1.662 121.708 119.914 0.220 0.000 3.181 132 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 132 V C -0.091 176.119 176.094 0.192 0.000 1.214 132 V CA -0.797 61.633 62.300 0.216 0.000 1.053 132 V CB 2.346 34.316 31.823 0.245 0.000 1.069 132 V HN 0.814 nan 8.190 nan 0.000 0.441 133 R N -0.592 119.937 120.500 0.047 0.000 1.921 133 R HA 0.562 4.902 4.340 -0.000 0.000 0.190 133 R C 0.733 176.754 176.300 -0.466 0.000 1.595 133 R CA 0.109 56.076 56.100 -0.222 0.000 1.236 133 R CB 0.187 30.393 30.300 -0.157 0.000 1.010 133 R HN 0.720 nan 8.270 nan 0.000 0.482 134 R N 0.592 120.716 120.500 -0.627 0.000 2.583 134 R HA -0.041 4.299 4.340 -0.000 0.000 0.051 134 R C -0.327 175.521 176.300 -0.754 0.000 0.501 134 R CA 0.228 55.686 56.100 -1.070 0.000 0.740 134 R CB -0.097 29.837 30.300 -0.610 0.000 0.857 134 R HN 0.493 nan 8.270 nan 0.000 0.591 135 D N 1.034 121.194 120.400 -0.401 0.000 1.740 135 D HA -0.150 4.490 4.640 -0.000 0.000 0.295 135 D C 0.868 177.206 176.300 0.063 0.000 1.251 135 D CA 0.803 54.751 54.000 -0.087 0.000 1.068 135 D CB -0.278 40.538 40.800 0.027 0.000 1.835 135 D HN 0.082 nan 8.370 nan 0.000 0.619 136 A N -0.508 122.436 122.820 0.206 0.000 3.029 136 A HA 0.222 4.542 4.320 -0.000 0.000 0.251 136 A C 0.422 178.178 177.584 0.288 0.000 1.749 136 A CA -0.314 51.831 52.037 0.181 0.000 1.386 136 A CB -1.365 17.699 19.000 0.107 0.000 1.043 136 A HN 0.456 nan 8.150 nan 0.000 0.638 137 Y N 0.176 120.441 120.300 -0.058 0.000 2.543 137 Y HA 0.031 4.581 4.550 -0.000 0.000 0.249 137 Y C 0.391 176.178 175.900 -0.188 0.000 1.081 137 Y CA -0.770 57.270 58.100 -0.099 0.000 1.336 137 Y CB -0.176 38.244 38.460 -0.067 0.000 1.208 137 Y HN 0.386 nan 8.280 nan 0.000 0.502 138 D N 2.423 122.851 120.400 0.046 0.000 4.662 138 D HA -0.211 4.429 4.640 -0.000 0.000 0.116 138 D C -0.383 175.840 176.300 -0.127 0.000 0.953 138 D CA 1.055 55.012 54.000 -0.071 0.000 0.570 138 D CB 0.182 40.950 40.800 -0.052 0.000 1.127 138 D HN 0.331 nan 8.370 nan 0.000 0.595 139 E N 0.760 120.858 120.200 -0.170 0.000 2.490 139 E HA 0.476 4.826 4.350 -0.000 0.000 0.232 139 E C -0.549 175.988 176.600 -0.104 0.000 1.091 139 E CA -0.458 55.845 56.400 -0.162 0.000 1.050 139 E CB 0.292 29.864 29.700 -0.213 0.000 1.342 139 E HN 0.511 nan 8.360 nan 0.000 0.454 140 A N 1.585 124.357 122.820 -0.080 0.000 2.681 140 A HA 0.807 5.126 4.320 -0.000 0.000 0.278 140 A C -0.908 176.649 177.584 -0.046 0.000 1.272 140 A CA -0.665 51.336 52.037 -0.060 0.000 0.750 140 A CB 1.219 20.185 19.000 -0.058 0.000 1.351 140 A HN 0.251 nan 8.150 nan 0.000 0.514 141 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 141 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481