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 1oqd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.054 113.503 114.554 0.005 0.000 2.887 2 T HA 0.723 5.073 4.350 0.000 0.000 0.292 2 T C -1.096 173.613 174.700 0.014 0.000 1.087 2 T CA -0.605 61.501 62.100 0.010 0.000 1.009 2 T CB 2.507 71.386 68.868 0.019 0.000 1.203 2 T HN 0.226 nan 8.240 nan 0.000 0.518 3 Q N 1.357 121.171 119.800 0.025 0.000 2.400 3 Q HA 0.377 4.717 4.340 0.000 0.000 0.255 3 Q C -1.139 174.905 176.000 0.073 0.000 1.008 3 Q CA -0.896 54.927 55.803 0.033 0.000 0.841 3 Q CB 1.030 29.787 28.738 0.032 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.025 122.469 120.400 0.074 0.000 2.399 4 D HA 0.239 4.879 4.640 0.000 0.000 0.241 4 D C -0.257 176.133 176.300 0.149 0.000 1.133 4 D CA 0.076 54.142 54.000 0.110 0.000 0.890 4 D CB 0.677 41.541 40.800 0.106 0.000 1.201 4 D HN 0.611 nan 8.370 nan 0.000 0.432 5 C N 0.542 119.931 119.300 0.148 0.000 3.284 5 C HA 0.784 5.244 4.460 0.000 0.000 0.338 5 C C -1.120 173.803 174.990 -0.113 0.000 1.237 5 C CA -1.178 57.908 59.018 0.113 0.000 1.276 5 C CB 0.103 27.997 27.740 0.257 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.430 122.473 121.223 -0.300 0.000 2.470 6 L HA 0.672 5.012 4.340 0.000 0.000 0.268 6 L C -0.903 175.587 176.870 -0.633 0.000 0.964 6 L CA -0.005 54.510 54.840 -0.542 0.000 0.839 6 L CB 1.828 43.679 42.059 -0.346 0.000 1.276 6 L HN 0.990 nan 8.230 nan 0.000 0.403 7 Q N 3.452 122.750 119.800 -0.836 0.000 2.353 7 Q HA 0.591 4.931 4.340 0.000 0.000 0.268 7 Q C -1.799 174.000 176.000 -0.335 0.000 1.045 7 Q CA -0.798 54.706 55.803 -0.498 0.000 0.811 7 Q CB 2.106 30.679 28.738 -0.274 0.000 1.305 7 Q HN 0.556 nan 8.270 nan 0.000 0.447 8 L N 3.639 124.681 121.223 -0.302 0.000 2.334 8 L HA 0.609 4.949 4.340 0.000 0.000 0.273 8 L C -0.647 176.242 176.870 0.033 0.000 1.013 8 L CA -0.505 54.216 54.840 -0.200 0.000 0.816 8 L CB 1.852 43.597 42.059 -0.523 0.000 1.278 8 L HN 0.696 nan 8.230 nan 0.000 0.431 9 I N 0.951 121.696 120.570 0.291 0.000 2.730 9 I HA 0.571 4.742 4.170 0.000 0.000 0.298 9 I C -0.099 176.368 176.117 0.584 0.000 1.089 9 I CA -0.952 60.610 61.300 0.437 0.000 1.041 9 I CB 2.160 40.321 38.000 0.268 0.000 1.235 9 I HN 0.722 nan 8.210 nan 0.000 0.423 10 A N 3.385 126.510 122.820 0.509 0.000 2.531 10 A HA 0.073 4.394 4.320 0.000 0.000 0.236 10 A C -0.391 177.264 177.584 0.118 0.000 1.062 10 A CA 0.240 52.391 52.037 0.190 0.000 0.760 10 A CB -0.027 18.999 19.000 0.044 0.000 0.995 10 A HN 0.659 nan 8.150 nan 0.000 0.501 11 D N 1.601 122.018 120.400 0.028 0.000 2.473 11 D HA 0.283 4.924 4.640 0.000 0.000 0.226 11 D C 1.247 177.542 176.300 -0.009 0.000 1.089 11 D CA 0.327 54.345 54.000 0.031 0.000 0.883 11 D CB 0.459 41.280 40.800 0.035 0.000 1.029 11 D HN 0.400 nan 8.370 nan 0.000 0.517 12 S N 2.435 118.138 115.700 0.005 0.000 2.537 12 S HA -0.119 4.351 4.470 0.000 0.000 0.240 12 S C 1.051 175.647 174.600 -0.007 0.000 0.981 12 S CA 0.536 58.732 58.200 -0.007 0.000 0.948 12 S CB -0.150 63.054 63.200 0.006 0.000 0.759 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 E N 1.458 121.657 120.200 -0.001 0.000 2.463 13 E HA 0.091 4.441 4.350 0.000 0.000 0.193 13 E C 0.296 176.891 176.600 -0.007 0.000 1.041 13 E CA 0.324 56.724 56.400 -0.000 0.000 0.879 13 E CB 0.528 30.233 29.700 0.009 0.000 0.997 13 E HN 0.753 nan 8.360 nan 0.000 0.478 14 T N -1.570 112.973 114.554 -0.019 0.000 2.903 14 T HA 0.466 4.816 4.350 0.000 0.000 0.299 14 T C -2.953 171.724 174.700 -0.037 0.000 1.093 14 T CA -2.406 59.680 62.100 -0.023 0.000 1.002 14 T CB 2.143 70.998 68.868 -0.022 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.226 nan 4.420 nan 0.000 0.269 15 P C 0.189 177.460 177.300 -0.049 0.000 1.215 15 P CA -0.227 62.852 63.100 -0.035 0.000 0.780 15 P CB 0.190 31.877 31.700 -0.022 0.000 0.898 16 T N 0.013 114.535 114.554 -0.054 0.000 2.916 16 T HA 0.286 4.636 4.350 0.000 0.000 0.303 16 T C 0.471 175.161 174.700 -0.016 0.000 1.025 16 T CA -0.516 61.546 62.100 -0.064 0.000 1.142 16 T CB -0.182 68.645 68.868 -0.068 0.000 0.947 16 T HN 0.150 nan 8.240 nan 0.000 0.544 17 I N 2.502 123.079 120.570 0.011 0.000 2.471 17 I HA 0.158 4.328 4.170 0.000 0.000 0.286 17 I C 0.568 176.774 176.117 0.148 0.000 1.079 17 I CA -0.327 61.009 61.300 0.059 0.000 1.398 17 I CB 0.890 38.916 38.000 0.042 0.000 1.403 17 I HN 0.603 nan 8.210 nan 0.000 0.530 18 Q N 6.639 126.502 119.800 0.105 0.000 2.256 18 Q HA 0.577 4.917 4.340 0.000 0.000 0.257 18 Q C -0.916 175.172 176.000 0.147 0.000 0.936 18 Q CA -0.432 55.450 55.803 0.132 0.000 0.903 18 Q CB 1.640 30.419 28.738 0.069 0.000 1.263 18 Q HN 0.488 nan 8.270 nan 0.000 0.440 19 K N 0.781 121.317 120.400 0.227 0.000 2.600 19 K HA 0.429 4.749 4.320 0.000 0.000 0.262 19 K C -0.356 176.401 176.600 0.261 0.000 0.935 19 K CA 0.176 56.575 56.287 0.187 0.000 0.866 19 K CB 0.834 33.391 32.500 0.095 0.000 1.354 19 K HN 0.651 nan 8.250 nan 0.000 0.419 20 G N 2.917 111.818 108.800 0.168 0.000 2.379 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.297 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.297 20 G C 0.262 175.343 174.900 0.301 0.000 1.004 20 G CA 1.723 46.936 45.100 0.188 0.000 0.921 20 G HN 2.112 nan 8.290 nan 0.000 0.511 21 S N -4.062 111.763 115.700 0.207 0.000 3.561 21 S HA -0.275 4.195 4.470 0.000 0.000 0.318 21 S C 0.201 174.849 174.600 0.081 0.000 1.181 21 S CA 1.748 60.022 58.200 0.124 0.000 0.916 21 S CB -2.241 61.000 63.200 0.069 0.000 0.966 21 S HN 1.727 nan 8.310 nan 0.000 0.550 22 Y N 0.516 120.833 120.300 0.028 0.000 2.524 22 Y HA 0.674 5.225 4.550 0.000 0.000 0.344 22 Y C 0.788 176.619 175.900 -0.115 0.000 1.012 22 Y CA -0.599 57.445 58.100 -0.094 0.000 1.068 22 Y CB 2.230 40.605 38.460 -0.142 0.000 1.249 22 Y HN 0.255 nan 8.280 nan 0.000 0.468 23 T N 3.774 118.230 114.554 -0.163 0.000 2.779 23 T HA 0.528 4.878 4.350 0.000 0.000 0.280 23 T C -1.230 173.267 174.700 -0.337 0.000 0.987 23 T CA -0.483 61.544 62.100 -0.121 0.000 0.966 23 T CB 0.037 68.846 68.868 -0.099 0.000 0.933 23 T HN 0.204 nan 8.240 nan 0.000 0.442 24 F N 1.771 121.693 119.950 -0.046 0.000 2.467 24 F HA 0.464 4.992 4.527 0.000 0.000 0.336 24 F C 0.298 175.941 175.800 -0.262 0.000 1.123 24 F CA -1.156 56.777 58.000 -0.111 0.000 0.964 24 F CB 1.178 40.135 39.000 -0.072 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.447 25 V N 4.786 124.507 119.914 -0.320 0.000 2.655 25 V HA 0.119 4.239 4.120 0.000 0.000 0.300 25 V C -2.120 173.452 176.094 -0.869 0.000 1.044 25 V CA -1.334 60.543 62.300 -0.706 0.000 1.095 25 V CB 0.526 31.602 31.823 -1.245 0.000 0.952 25 V HN 0.486 nan 8.190 nan 0.000 0.485 26 P HA 0.199 nan 4.420 nan 0.000 0.284 26 P C -0.920 176.174 177.300 -0.343 0.000 1.343 26 P CA -0.206 62.683 63.100 -0.352 0.000 0.826 26 P CB 0.214 31.806 31.700 -0.180 0.000 0.956 27 W N 4.048 125.376 121.300 0.048 0.000 2.283 27 W HA 0.547 5.207 4.660 0.000 0.000 0.341 27 W C -0.147 176.398 176.519 0.044 0.000 1.206 27 W CA -0.736 56.644 57.345 0.058 0.000 1.294 27 W CB 0.687 30.197 29.460 0.085 0.000 1.154 27 W HN 0.155 nan 8.180 nan 0.000 0.613 28 L N 2.607 124.053 121.223 0.372 0.000 2.431 28 L HA 0.466 4.806 4.340 0.000 0.000 0.266 28 L C -1.051 175.920 176.870 0.168 0.000 0.978 28 L CA -1.090 53.874 54.840 0.206 0.000 0.822 28 L CB 1.568 43.723 42.059 0.161 0.000 1.310 28 L HN 0.339 nan 8.230 nan 0.000 0.409 29 L N 2.722 124.005 121.223 0.100 0.000 2.462 29 L HA 0.241 4.581 4.340 0.000 0.000 0.272 29 L C 1.064 177.973 176.870 0.066 0.000 1.166 29 L CA 1.134 56.001 54.840 0.045 0.000 0.880 29 L CB 1.063 43.136 42.059 0.023 0.000 1.142 29 L HN 0.861 nan 8.230 nan 0.000 0.473 30 S N 4.952 120.678 115.700 0.043 0.000 2.355 30 S HA 0.263 4.733 4.470 0.000 0.000 0.216 30 S C 0.039 174.765 174.600 0.211 0.000 1.037 30 S CA 0.574 58.848 58.200 0.124 0.000 0.955 30 S CB -0.039 63.244 63.200 0.138 0.000 0.877 30 S HN 0.690 nan 8.310 nan 0.000 0.488 31 F N 0.038 119.995 119.950 0.012 0.000 2.725 31 F HA 0.710 5.237 4.527 0.000 0.000 0.309 31 F C -1.305 174.496 175.800 0.001 0.000 1.132 31 F CA -1.167 56.838 58.000 0.009 0.000 0.957 31 F CB 1.126 40.132 39.000 0.010 0.000 1.286 31 F HN 0.013 nan 8.300 nan 0.000 0.440 32 K N 2.890 123.333 120.400 0.072 0.000 2.443 32 K HA 0.663 4.983 4.320 0.000 0.000 0.252 32 K C -1.773 174.937 176.600 0.184 0.000 0.933 32 K CA -0.886 55.378 56.287 -0.039 0.000 0.792 32 K CB 2.192 34.669 32.500 -0.037 0.000 1.185 32 K HN 1.014 nan 8.250 nan 0.000 0.425 33 R N 3.077 123.681 120.500 0.173 0.000 2.502 33 R HA 0.485 4.825 4.340 0.000 0.000 0.298 33 R C -0.633 175.737 176.300 0.118 0.000 1.018 33 R CA 0.316 56.534 56.100 0.198 0.000 0.899 33 R CB 1.392 31.881 30.300 0.315 0.000 1.181 33 R HN 0.935 nan 8.270 nan 0.000 0.444 34 G N 1.474 110.323 108.800 0.083 0.000 2.548 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.208 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.208 34 G C 0.074 175.003 174.900 0.049 0.000 1.308 34 G CA -0.049 45.089 45.100 0.063 0.000 0.924 34 G HN 0.793 nan 8.290 nan 0.000 0.540 35 S N -1.562 114.166 115.700 0.047 0.000 2.604 35 S HA 0.556 5.026 4.470 0.000 0.000 0.235 35 S C 2.251 176.879 174.600 0.046 0.000 1.043 35 S CA 1.237 59.460 58.200 0.037 0.000 0.997 35 S CB 0.661 63.881 63.200 0.032 0.000 0.956 35 S HN 2.173 nan 8.310 nan 0.000 0.535 36 A N 1.433 124.301 122.820 0.079 0.000 2.070 36 A HA 0.376 4.697 4.320 0.000 0.000 0.220 36 A C 0.714 178.355 177.584 0.095 0.000 1.159 36 A CA 0.729 52.845 52.037 0.132 0.000 0.656 36 A CB -0.419 18.721 19.000 0.232 0.000 0.800 36 A HN 0.571 nan 8.150 nan 0.000 0.453 37 L N -0.896 120.349 121.223 0.036 0.000 2.408 37 L HA 0.563 4.903 4.340 0.000 0.000 0.268 37 L C -0.622 176.202 176.870 -0.076 0.000 0.986 37 L CA -0.484 54.322 54.840 -0.057 0.000 0.820 37 L CB 2.272 44.279 42.059 -0.087 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.940 121.081 120.200 -0.100 0.000 2.369 38 E HA 0.358 4.708 4.350 0.000 0.000 0.270 38 E C -1.435 175.105 176.600 -0.101 0.000 0.909 38 E CA -0.890 55.460 56.400 -0.083 0.000 0.775 38 E CB 2.730 32.397 29.700 -0.055 0.000 1.270 38 E HN 0.594 nan 8.360 nan 0.000 0.445 39 E N 1.887 122.039 120.200 -0.079 0.000 2.216 39 E HA 0.418 4.768 4.350 0.000 0.000 0.279 39 E C -0.723 175.858 176.600 -0.032 0.000 0.997 39 E CA -0.750 55.612 56.400 -0.063 0.000 0.817 39 E CB 1.769 31.443 29.700 -0.045 0.000 1.096 39 E HN 0.152 nan 8.360 nan 0.000 0.393 40 K N 3.088 123.476 120.400 -0.019 0.000 2.581 40 K HA 0.080 4.400 4.320 0.000 0.000 0.249 40 K C -0.967 175.636 176.600 0.005 0.000 0.966 40 K CA -0.489 55.791 56.287 -0.012 0.000 0.811 40 K CB 1.113 33.596 32.500 -0.028 0.000 1.223 40 K HN 0.703 nan 8.250 nan 0.000 0.438 41 E N 3.370 123.575 120.200 0.007 0.000 2.165 41 E HA -0.383 3.967 4.350 0.000 0.000 0.203 41 E C -0.368 176.250 176.600 0.031 0.000 1.335 41 E CA 0.892 57.296 56.400 0.005 0.000 0.708 41 E CB -1.262 28.425 29.700 -0.021 0.000 1.105 41 E HN 0.932 nan 8.360 nan 0.000 0.346 42 N N -0.682 118.070 118.700 0.088 0.000 2.782 42 N HA -0.213 4.527 4.740 0.000 0.000 0.251 42 N C -0.686 174.984 175.510 0.266 0.000 1.101 42 N CA 1.651 54.822 53.050 0.201 0.000 0.764 42 N CB -0.137 38.435 38.487 0.141 0.000 1.122 42 N HN 0.351 nan 8.380 nan 0.000 0.561 43 K N 0.096 120.582 120.400 0.143 0.000 2.433 43 K HA 0.578 4.898 4.320 0.000 0.000 0.252 43 K C -0.399 176.215 176.600 0.023 0.000 1.015 43 K CA -0.705 55.660 56.287 0.130 0.000 0.860 43 K CB 1.573 34.117 32.500 0.072 0.000 1.359 43 K HN 0.009 nan 8.250 nan 0.000 0.452 44 I N 2.582 123.136 120.570 -0.026 0.000 2.312 44 I HA 0.181 4.351 4.170 0.000 0.000 0.290 44 I C -0.780 175.246 176.117 -0.151 0.000 1.008 44 I CA -0.857 60.346 61.300 -0.163 0.000 1.226 44 I CB 0.975 38.768 38.000 -0.344 0.000 1.371 44 I HN 0.248 nan 8.210 nan 0.000 0.468 45 L N 8.603 129.743 121.223 -0.139 0.000 2.289 45 L HA 0.432 4.772 4.340 0.000 0.000 0.285 45 L C -0.375 176.396 176.870 -0.166 0.000 1.049 45 L CA -0.194 54.567 54.840 -0.130 0.000 0.804 45 L CB 1.467 43.473 42.059 -0.088 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.470 126.267 119.914 -0.195 0.000 2.461 46 V HA 0.341 4.461 4.120 0.000 0.000 0.275 46 V C 0.710 176.740 176.094 -0.107 0.000 1.047 46 V CA -0.494 61.671 62.300 -0.224 0.000 0.955 46 V CB 0.945 32.572 31.823 -0.328 0.000 0.988 46 V HN 0.769 nan 8.190 nan 0.000 0.471 47 K N 2.687 123.062 120.400 -0.043 0.000 2.360 47 K HA 0.349 4.669 4.320 0.000 0.000 0.196 47 K C 0.171 176.791 176.600 0.034 0.000 1.049 47 K CA 0.196 56.479 56.287 -0.007 0.000 1.049 47 K CB 0.984 33.484 32.500 0.000 0.000 0.881 47 K HN 0.693 nan 8.250 nan 0.000 0.542 48 E N 1.106 121.361 120.200 0.092 0.000 2.263 48 E HA 0.116 4.466 4.350 0.000 0.000 0.268 48 E C -0.872 175.846 176.600 0.197 0.000 0.884 48 E CA -0.441 56.032 56.400 0.122 0.000 0.766 48 E CB 2.132 31.910 29.700 0.130 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.156 114.783 114.554 0.122 0.000 2.899 49 T HA 0.713 5.063 4.350 0.000 0.000 0.295 49 T C 0.539 175.319 174.700 0.133 0.000 1.033 49 T CA 0.321 62.502 62.100 0.134 0.000 1.084 49 T CB 1.280 70.175 68.868 0.046 0.000 0.979 49 T HN 0.678 nan 8.240 nan 0.000 0.532 50 G N 0.956 109.839 108.800 0.138 0.000 2.344 50 G HA2 0.360 4.320 3.960 0.000 0.000 0.282 50 G HA3 0.360 4.320 3.960 0.000 0.000 0.282 50 G C -2.113 172.696 174.900 -0.152 0.000 1.281 50 G CA -1.069 44.003 45.100 -0.047 0.000 0.877 50 G HN 0.702 nan 8.290 nan 0.000 0.494 51 Y N -0.071 120.147 120.300 -0.137 0.000 2.328 51 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 51 Y C -0.235 175.556 175.900 -0.182 0.000 1.008 51 Y CA -0.244 57.850 58.100 -0.011 0.000 1.129 51 Y CB 1.427 39.894 38.460 0.011 0.000 1.185 51 Y HN 0.358 nan 8.280 nan 0.000 0.476 52 F N 2.997 123.067 119.950 0.200 0.000 2.546 52 F HA 0.399 4.926 4.527 0.000 0.000 0.320 52 F C -0.721 175.231 175.800 0.253 0.000 1.076 52 F CA -1.427 56.685 58.000 0.186 0.000 0.928 52 F CB 1.263 40.312 39.000 0.082 0.000 1.189 52 F HN 0.282 nan 8.300 nan 0.000 0.465 53 F N 4.321 124.451 119.950 0.299 0.000 2.405 53 F HA 0.693 5.220 4.527 0.000 0.000 0.355 53 F C -0.850 175.103 175.800 0.255 0.000 1.121 53 F CA -0.994 57.148 58.000 0.237 0.000 1.112 53 F CB 0.267 39.383 39.000 0.192 0.000 1.126 53 F HN 0.251 nan 8.300 nan 0.000 0.481 54 I N 7.704 128.053 120.570 -0.370 0.000 2.474 54 I HA 0.407 4.577 4.170 0.000 0.000 0.294 54 I C -1.212 174.612 176.117 -0.488 0.000 1.005 54 I CA -1.050 60.059 61.300 -0.318 0.000 1.113 54 I CB 1.743 39.724 38.000 -0.032 0.000 1.289 54 I HN 0.626 nan 8.210 nan 0.000 0.436 55 Y N 2.867 122.955 120.300 -0.352 0.000 2.597 55 Y HA 0.945 5.495 4.550 0.000 0.000 0.340 55 Y C -0.539 175.344 175.900 -0.027 0.000 1.097 55 Y CA -1.236 56.672 58.100 -0.321 0.000 1.037 55 Y CB 1.774 40.093 38.460 -0.235 0.000 1.305 55 Y HN 0.638 nan 8.280 nan 0.000 0.463 56 G N 1.154 109.937 108.800 -0.030 0.000 2.732 56 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 56 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 56 G C -2.603 172.201 174.900 -0.159 0.000 1.448 56 G CA -0.963 44.152 45.100 0.026 0.000 0.911 56 G HN 0.881 nan 8.290 nan 0.000 0.528 57 Q N 0.129 119.677 119.800 -0.421 0.000 2.345 57 Q HA 0.714 5.054 4.340 0.000 0.000 0.275 57 Q C -1.868 173.810 176.000 -0.537 0.000 1.063 57 Q CA -0.737 54.800 55.803 -0.443 0.000 0.819 57 Q CB 3.012 31.387 28.738 -0.606 0.000 1.356 57 Q HN 0.538 nan 8.270 nan 0.000 0.418 58 V N 3.530 123.171 119.914 -0.455 0.000 2.760 58 V HA 0.413 4.534 4.120 0.000 0.000 0.309 58 V C -0.810 174.948 176.094 -0.559 0.000 1.077 58 V CA -0.828 61.115 62.300 -0.596 0.000 0.910 58 V CB 2.014 33.281 31.823 -0.927 0.000 1.008 58 V HN 0.809 nan 8.190 nan 0.000 0.424 59 L N 4.860 125.806 121.223 -0.462 0.000 2.255 59 L HA 0.544 4.884 4.340 0.000 0.000 0.289 59 L C -1.280 175.358 176.870 -0.386 0.000 1.046 59 L CA -0.383 54.284 54.840 -0.288 0.000 0.816 59 L CB 0.550 42.534 42.059 -0.125 0.000 1.197 59 L HN 0.645 nan 8.230 nan 0.000 0.427 60 Y N 2.316 122.603 120.300 -0.022 0.000 2.327 60 Y HA 0.193 4.743 4.550 0.000 0.000 0.336 60 Y C 1.258 177.144 175.900 -0.023 0.000 1.035 60 Y CA -0.424 57.658 58.100 -0.031 0.000 1.165 60 Y CB 1.480 39.920 38.460 -0.033 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.935 112.679 114.554 0.100 0.000 3.380 61 T HA 0.140 4.490 4.350 0.000 0.000 0.289 61 T C -0.708 174.024 174.700 0.053 0.000 1.012 61 T CA -0.604 61.531 62.100 0.057 0.000 0.944 61 T CB -0.207 68.673 68.868 0.020 0.000 1.172 61 T HN 0.468 nan 8.240 nan 0.000 0.502 62 D N 2.083 122.528 120.400 0.075 0.000 2.256 62 D HA 0.249 4.889 4.640 0.000 0.000 0.246 62 D C 0.649 176.961 176.300 0.020 0.000 1.042 62 D CA -0.732 53.292 54.000 0.040 0.000 0.841 62 D CB 1.935 42.760 40.800 0.041 0.000 1.223 62 D HN 0.419 nan 8.370 nan 0.000 0.470 63 K N 1.152 121.562 120.400 0.016 0.000 2.520 63 K HA 0.123 4.443 4.320 0.000 0.000 0.205 63 K C 0.093 176.710 176.600 0.028 0.000 1.035 63 K CA -0.253 56.045 56.287 0.020 0.000 1.188 63 K CB -0.321 32.195 32.500 0.026 0.000 0.894 63 K HN 0.088 nan 8.250 nan 0.000 0.497 64 T N 2.654 117.207 114.554 -0.002 0.000 3.953 64 T HA -0.060 4.290 4.350 0.000 0.000 0.236 64 T C 0.144 174.842 174.700 -0.005 0.000 0.861 64 T CA 0.205 62.318 62.100 0.022 0.000 0.909 64 T CB -1.299 67.540 68.868 -0.048 0.000 1.240 64 T HN 0.645 nan 8.240 nan 0.000 0.683 65 Y N -1.180 119.092 120.300 -0.046 0.000 3.301 65 Y HA -0.430 4.120 4.550 0.000 0.000 0.472 65 Y C 0.063 175.924 175.900 -0.065 0.000 0.996 65 Y CA 1.111 59.183 58.100 -0.047 0.000 2.852 65 Y CB -1.686 36.749 38.460 -0.042 0.000 0.797 65 Y HN 0.556 nan 8.280 nan 0.000 0.550 66 A N 1.314 123.576 122.820 -0.930 0.000 2.456 66 A HA 0.729 5.049 4.320 0.000 0.000 0.288 66 A C -0.631 176.572 177.584 -0.635 0.000 1.042 66 A CA -0.476 51.087 52.037 -0.791 0.000 0.738 66 A CB 1.034 19.410 19.000 -1.041 0.000 1.266 66 A HN 0.294 nan 8.150 nan 0.000 0.407 67 M N 1.045 120.320 119.600 -0.542 0.000 2.690 67 M HA 0.885 5.365 4.480 0.000 0.000 0.302 67 M C 0.353 176.182 176.300 -0.785 0.000 1.234 67 M CA -0.245 54.619 55.300 -0.728 0.000 0.853 67 M CB 1.858 33.870 32.600 -0.980 0.000 1.748 67 M HN 1.509 nan 8.290 nan 0.000 0.469 68 G N 0.370 108.675 108.800 -0.825 0.000 2.328 68 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 68 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 68 G C -1.843 173.055 174.900 -0.002 0.000 1.413 68 G CA -0.757 44.124 45.100 -0.365 0.000 0.817 68 G HN 1.026 nan 8.290 nan 0.000 0.546 69 H N -1.519 117.563 119.070 0.021 0.000 2.941 69 H HA 0.817 5.373 4.556 0.000 0.000 0.344 69 H C -1.391 173.931 175.328 -0.010 0.000 1.235 69 H CA -1.121 54.938 56.048 0.017 0.000 1.149 69 H CB 1.600 31.396 29.762 0.056 0.000 1.885 69 H HN 0.577 nan 8.280 nan 0.000 0.558 70 L N 1.419 122.677 121.223 0.058 0.000 2.386 70 L HA 0.494 4.834 4.340 0.000 0.000 0.271 70 L C -0.317 176.570 176.870 0.029 0.000 0.993 70 L CA -0.857 53.986 54.840 0.005 0.000 0.819 70 L CB 2.431 44.503 42.059 0.022 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.782 123.377 120.570 0.042 0.000 2.307 71 I HA 0.290 4.460 4.170 0.000 0.000 0.289 71 I C -0.248 175.887 176.117 0.030 0.000 1.021 71 I CA -0.157 61.185 61.300 0.070 0.000 1.224 71 I CB 1.306 39.445 38.000 0.232 0.000 1.376 71 I HN 0.642 nan 8.210 nan 0.000 0.470 72 Q N 6.104 125.922 119.800 0.030 0.000 2.297 72 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 72 Q C -0.587 175.417 176.000 0.008 0.000 1.045 72 Q CA -1.011 54.792 55.803 -0.001 0.000 0.861 72 Q CB 3.012 31.751 28.738 0.002 0.000 1.344 72 Q HN 0.478 nan 8.270 nan 0.000 0.452 73 R N 1.202 121.683 120.500 -0.031 0.000 2.480 73 R HA 0.329 4.670 4.340 0.000 0.000 0.306 73 R C -1.219 175.056 176.300 -0.042 0.000 0.958 73 R CA -0.532 55.544 56.100 -0.041 0.000 0.861 73 R CB 1.066 31.327 30.300 -0.064 0.000 1.171 73 R HN 0.487 nan 8.270 nan 0.000 0.445 74 K N 4.232 124.606 120.400 -0.044 0.000 2.292 74 K HA 0.220 4.540 4.320 0.000 0.000 0.270 74 K C -0.591 175.975 176.600 -0.057 0.000 1.062 74 K CA -0.471 55.789 56.287 -0.046 0.000 0.916 74 K CB 1.581 34.054 32.500 -0.045 0.000 1.166 74 K HN 0.379 nan 8.250 nan 0.000 0.458 75 K N 1.667 122.039 120.400 -0.047 0.000 2.401 75 K HA 0.009 4.329 4.320 0.000 0.000 0.278 75 K C 1.190 177.755 176.600 -0.059 0.000 1.018 75 K CA -0.323 55.935 56.287 -0.048 0.000 0.981 75 K CB 0.917 33.412 32.500 -0.008 0.000 0.933 75 K HN 0.259 nan 8.250 nan 0.000 0.477 76 V N 1.531 121.378 119.914 -0.111 0.000 2.488 76 V HA -0.131 3.989 4.120 0.000 0.000 0.246 76 V C 0.661 176.768 176.094 0.022 0.000 1.046 76 V CA 1.000 63.230 62.300 -0.117 0.000 1.053 76 V CB -0.746 30.895 31.823 -0.303 0.000 0.679 76 V HN 0.682 nan 8.190 nan 0.000 0.458 77 H N -0.616 118.405 119.070 -0.081 0.000 2.459 77 H HA 0.689 5.245 4.556 0.000 0.000 0.332 77 H C -1.091 174.121 175.328 -0.193 0.000 1.094 77 H CA -0.804 55.140 56.048 -0.172 0.000 1.224 77 H CB 2.070 31.767 29.762 -0.109 0.000 1.449 77 H HN 0.083 nan 8.280 nan 0.000 0.484 78 V N 3.920 123.686 119.914 -0.247 0.000 2.735 78 V HA 0.367 4.487 4.120 0.000 0.000 0.310 78 V C -0.855 174.967 176.094 -0.454 0.000 1.061 78 V CA -0.882 61.308 62.300 -0.183 0.000 0.913 78 V CB 1.667 33.434 31.823 -0.093 0.000 1.005 78 V HN 0.539 nan 8.190 nan 0.000 0.428 79 F N 1.301 121.258 119.950 0.012 0.000 2.551 79 F HA 0.776 5.303 4.527 0.000 0.000 0.316 79 F C 1.137 176.936 175.800 -0.001 0.000 1.089 79 F CA 0.433 58.433 58.000 0.001 0.000 0.915 79 F CB 1.890 40.891 39.000 0.001 0.000 1.186 79 F HN 0.866 nan 8.300 nan 0.000 0.456 80 G N 2.276 111.175 108.800 0.166 0.000 2.685 80 G HA2 -0.389 3.571 3.960 0.000 0.000 0.329 80 G HA3 -0.389 3.571 3.960 0.000 0.000 0.329 80 G C 0.554 175.488 174.900 0.058 0.000 1.271 80 G CA 0.879 46.035 45.100 0.095 0.000 1.003 80 G HN 0.891 nan 8.290 nan 0.000 0.549 81 D N 1.668 122.100 120.400 0.053 0.000 2.395 81 D HA 0.196 4.836 4.640 0.000 0.000 0.226 81 D C 0.640 176.962 176.300 0.036 0.000 1.146 81 D CA 0.327 54.348 54.000 0.034 0.000 0.830 81 D CB -0.291 40.524 40.800 0.025 0.000 0.958 81 D HN 0.683 nan 8.370 nan 0.000 0.501 82 E N 0.047 120.280 120.200 0.056 0.000 2.418 82 E HA 0.128 4.478 4.350 0.000 0.000 0.261 82 E C -0.442 176.176 176.600 0.029 0.000 1.070 82 E CA -0.477 55.955 56.400 0.055 0.000 0.931 82 E CB 0.916 30.673 29.700 0.096 0.000 0.954 82 E HN 0.097 nan 8.360 nan 0.000 0.439 83 L N 2.051 123.285 121.223 0.019 0.000 2.292 83 L HA 0.026 4.366 4.340 0.000 0.000 0.284 83 L C 1.296 178.167 176.870 0.001 0.000 1.065 83 L CA 0.525 55.367 54.840 0.004 0.000 0.806 83 L CB 1.389 43.446 42.059 -0.002 0.000 1.175 83 L HN 0.561 nan 8.230 nan 0.000 0.431 84 S N 3.049 118.743 115.700 -0.010 0.000 2.561 84 S HA 0.095 4.565 4.470 0.000 0.000 0.225 84 S C 0.471 175.057 174.600 -0.023 0.000 0.977 84 S CA 0.035 58.226 58.200 -0.015 0.000 0.926 84 S CB 0.077 63.262 63.200 -0.025 0.000 0.769 84 S HN 0.379 nan 8.310 nan 0.000 0.533 85 L N 2.748 123.955 121.223 -0.026 0.000 2.319 85 L HA 0.615 4.955 4.340 0.000 0.000 0.281 85 L C -1.390 175.460 176.870 -0.034 0.000 1.005 85 L CA -0.533 54.288 54.840 -0.033 0.000 0.828 85 L CB 1.525 43.560 42.059 -0.039 0.000 1.227 85 L HN 0.049 nan 8.230 nan 0.000 0.415 86 V N 3.644 123.533 119.914 -0.042 0.000 2.495 86 V HA 0.355 4.475 4.120 0.000 0.000 0.298 86 V C 0.379 176.427 176.094 -0.077 0.000 1.031 86 V CA -0.610 61.656 62.300 -0.056 0.000 0.871 86 V CB 2.004 33.789 31.823 -0.062 0.000 0.988 86 V HN 0.822 nan 8.190 nan 0.000 0.432 87 T N 5.396 119.901 114.554 -0.082 0.000 2.738 87 T HA 0.334 4.684 4.350 0.000 0.000 0.298 87 T C 0.868 175.452 174.700 -0.192 0.000 0.962 87 T CA -0.469 61.571 62.100 -0.100 0.000 0.972 87 T CB 0.403 69.238 68.868 -0.055 0.000 0.928 87 T HN 0.302 nan 8.240 nan 0.000 0.474 88 L N 4.831 125.866 121.223 -0.314 0.000 2.007 88 L HA 0.391 4.731 4.340 0.000 0.000 0.205 88 L C 0.343 176.601 176.870 -1.019 0.000 1.073 88 L CA 1.494 55.890 54.840 -0.740 0.000 0.744 88 L CB -0.825 40.673 42.059 -0.935 0.000 0.898 88 L HN 0.706 nan 8.230 nan 0.000 0.435 89 F N -1.406 118.533 119.950 -0.019 0.000 2.588 89 F HA 0.601 5.128 4.527 0.000 0.000 0.310 89 F C 0.163 175.915 175.800 -0.081 0.000 1.082 89 F CA -1.078 56.897 58.000 -0.041 0.000 0.929 89 F CB 1.601 40.573 39.000 -0.047 0.000 1.254 89 F HN -0.126 nan 8.300 nan 0.000 0.455 90 R N 1.079 121.616 120.500 0.062 0.000 2.643 90 R HA 0.884 5.224 4.340 0.000 0.000 0.269 90 R C -1.791 174.443 176.300 -0.110 0.000 1.037 90 R CA -0.705 55.351 56.100 -0.073 0.000 0.894 90 R CB 1.664 31.926 30.300 -0.063 0.000 1.238 90 R HN 0.955 nan 8.270 nan 0.000 0.459 91 c N 1.119 119.579 118.600 -0.233 0.000 3.080 91 c HA 0.880 5.450 4.570 0.000 0.000 0.307 91 c C -0.539 173.451 174.090 -0.166 0.000 1.311 91 c CA -0.946 55.282 56.329 -0.167 0.000 1.533 91 c CB 0.751 43.179 42.510 -0.138 0.000 1.970 91 c HN 0.875 nan 8.230 nan 0.000 0.467 92 I N 1.231 121.733 120.570 -0.114 0.000 2.686 92 I HA 0.482 4.652 4.170 0.000 0.000 0.295 92 I C -1.114 174.940 176.117 -0.104 0.000 1.114 92 I CA -0.348 60.864 61.300 -0.146 0.000 1.038 92 I CB 2.069 39.987 38.000 -0.135 0.000 1.238 92 I HN 0.595 nan 8.210 nan 0.000 0.420 93 Q N 4.119 123.828 119.800 -0.152 0.000 2.304 93 Q HA 0.422 4.762 4.340 0.000 0.000 0.270 93 Q C -1.132 174.791 176.000 -0.128 0.000 1.035 93 Q CA -0.757 54.993 55.803 -0.087 0.000 0.781 93 Q CB 2.614 31.340 28.738 -0.020 0.000 1.261 93 Q HN 0.489 nan 8.270 nan 0.000 0.444 94 N N 2.389 121.046 118.700 -0.072 0.000 2.492 94 N HA 0.246 4.987 4.740 0.000 0.000 0.260 94 N C -0.198 175.287 175.510 -0.042 0.000 1.215 94 N CA 0.207 53.221 53.050 -0.060 0.000 0.923 94 N CB 0.663 39.150 38.487 0.001 0.000 1.092 94 N HN 0.395 nan 8.380 nan 0.000 0.448 95 M N 1.970 121.545 119.600 -0.042 0.000 2.537 95 M HA 0.513 4.993 4.480 0.000 0.000 0.324 95 M C -2.064 174.250 176.300 0.023 0.000 1.187 95 M CA -2.152 53.141 55.300 -0.012 0.000 0.993 95 M CB 0.656 33.235 32.600 -0.034 0.000 1.666 95 M HN 0.206 nan 8.290 nan 0.000 0.461 96 P HA 0.350 nan 4.420 nan 0.000 0.281 96 P C 0.233 177.551 177.300 0.031 0.000 1.281 96 P CA -0.323 62.795 63.100 0.029 0.000 0.811 96 P CB 1.077 32.792 31.700 0.026 0.000 1.154 97 E N -0.585 119.631 120.200 0.028 0.000 2.140 97 E HA -0.075 4.275 4.350 0.000 0.000 0.191 97 E C 1.316 177.928 176.600 0.021 0.000 0.973 97 E CA 1.321 57.736 56.400 0.025 0.000 0.829 97 E CB -0.603 29.110 29.700 0.021 0.000 0.781 97 E HN 0.589 nan 8.360 nan 0.000 0.466 98 T N -0.892 113.673 114.554 0.019 0.000 2.645 98 T HA -0.037 4.313 4.350 0.000 0.000 0.233 98 T C 0.952 175.663 174.700 0.018 0.000 1.158 98 T CA 0.541 62.651 62.100 0.017 0.000 1.610 98 T CB -0.477 68.401 68.868 0.016 0.000 1.059 98 T HN 0.072 nan 8.240 nan 0.000 0.395 99 L N 2.975 124.209 121.223 0.019 0.000 2.417 99 L HA 0.398 4.738 4.340 0.000 0.000 0.258 99 L C -2.562 174.323 176.870 0.026 0.000 1.088 99 L CA -2.189 52.663 54.840 0.020 0.000 0.975 99 L CB 0.705 42.776 42.059 0.019 0.000 1.341 99 L HN 0.238 nan 8.230 nan 0.000 0.431 100 P HA -0.029 nan 4.420 nan 0.000 0.256 100 P C -0.617 176.709 177.300 0.044 0.000 1.173 100 P CA 0.490 63.612 63.100 0.037 0.000 0.768 100 P CB 0.237 31.960 31.700 0.038 0.000 0.758 101 N N 3.025 121.755 118.700 0.051 0.000 2.824 101 N HA 0.122 4.862 4.740 0.000 0.000 0.224 101 N C -1.306 174.243 175.510 0.066 0.000 1.418 101 N CA -0.313 52.768 53.050 0.052 0.000 0.743 101 N CB 0.436 38.946 38.487 0.037 0.000 1.395 101 N HN 0.277 nan 8.380 nan 0.000 0.548 102 N N 0.986 119.746 118.700 0.101 0.000 2.399 102 N HA 0.257 4.997 4.740 0.000 0.000 0.284 102 N C -0.535 175.079 175.510 0.172 0.000 1.025 102 N CA -0.257 52.866 53.050 0.122 0.000 0.885 102 N CB 1.960 40.519 38.487 0.120 0.000 1.339 102 N HN 0.290 nan 8.380 nan 0.000 0.487 103 S N 0.281 116.055 115.700 0.123 0.000 2.525 103 S HA 0.555 5.025 4.470 0.000 0.000 0.290 103 S C -0.074 174.632 174.600 0.177 0.000 1.152 103 S CA -0.740 57.520 58.200 0.101 0.000 1.072 103 S CB 1.443 64.671 63.200 0.047 0.000 1.027 103 S HN 0.562 nan 8.310 nan 0.000 0.500 104 c N 4.499 123.246 118.600 0.246 0.000 2.396 104 c HA 0.719 5.289 4.570 0.000 0.000 0.321 104 c C -0.943 173.339 174.090 0.319 0.000 1.233 104 c CA -0.735 55.763 56.329 0.280 0.000 1.440 104 c CB -0.206 42.480 42.510 0.293 0.000 2.110 104 c HN 0.984 nan 8.230 nan 0.000 0.473 105 Y N 4.393 124.775 120.300 0.137 0.000 2.446 105 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 105 Y C -0.052 175.918 175.900 0.117 0.000 1.055 105 Y CA 0.145 58.324 58.100 0.133 0.000 1.101 105 Y CB 1.561 40.095 38.460 0.123 0.000 1.221 105 Y HN 0.785 nan 8.280 nan 0.000 0.460 106 S N 3.588 119.039 115.700 -0.415 0.000 2.535 106 S HA 0.875 5.345 4.470 0.000 0.000 0.272 106 S C -1.764 172.529 174.600 -0.511 0.000 1.149 106 S CA -0.001 58.045 58.200 -0.258 0.000 0.888 106 S CB 0.900 64.028 63.200 -0.119 0.000 1.110 106 S HN 1.249 nan 8.310 nan 0.000 0.463 107 A N 2.104 124.678 122.820 -0.409 0.000 2.609 107 A HA 1.038 5.358 4.320 0.000 0.000 0.291 107 A C -0.047 176.995 177.584 -0.904 0.000 1.096 107 A CA -0.201 51.467 52.037 -0.614 0.000 0.684 107 A CB 1.149 19.918 19.000 -0.385 0.000 1.282 107 A HN 1.765 nan 8.150 nan 0.000 0.412 108 G N -0.859 107.204 108.800 -1.228 0.000 2.495 108 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 108 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 108 G C -1.691 173.076 174.900 -0.222 0.000 1.397 108 G CA -0.560 43.955 45.100 -0.975 0.000 0.790 108 G HN 0.786 nan 8.290 nan 0.000 0.486 109 I N 0.609 121.334 120.570 0.259 0.000 2.460 109 I HA 0.699 4.869 4.170 0.000 0.000 0.298 109 I C 0.378 176.778 176.117 0.471 0.000 0.989 109 I CA -0.732 60.805 61.300 0.395 0.000 1.173 109 I CB 1.907 40.124 38.000 0.361 0.000 1.338 109 I HN 0.790 nan 8.210 nan 0.000 0.456 110 A N 4.771 127.834 122.820 0.405 0.000 2.587 110 A HA 0.705 5.025 4.320 0.000 0.000 0.293 110 A C -1.190 176.516 177.584 0.204 0.000 1.087 110 A CA -0.764 51.441 52.037 0.280 0.000 0.692 110 A CB 1.855 20.967 19.000 0.186 0.000 1.291 110 A HN 0.615 nan 8.150 nan 0.000 0.407 111 K N 1.252 121.674 120.400 0.038 0.000 2.234 111 K HA 0.708 5.028 4.320 0.000 0.000 0.277 111 K C -1.301 175.255 176.600 -0.073 0.000 1.038 111 K CA 0.047 56.206 56.287 -0.212 0.000 0.888 111 K CB 0.209 32.500 32.500 -0.348 0.000 1.091 111 K HN 0.575 nan 8.250 nan 0.000 0.467 112 L N 2.686 123.908 121.223 -0.002 0.000 2.309 112 L HA 0.590 4.930 4.340 0.000 0.000 0.261 112 L C -0.201 176.658 176.870 -0.018 0.000 1.021 112 L CA -1.038 53.777 54.840 -0.040 0.000 0.823 112 L CB 2.201 44.153 42.059 -0.178 0.000 1.366 112 L HN 0.665 nan 8.230 nan 0.000 0.423 113 E N -0.137 120.019 120.200 -0.073 0.000 2.336 113 E HA 0.318 4.668 4.350 0.000 0.000 0.267 113 E C -1.319 175.219 176.600 -0.103 0.000 0.906 113 E CA -0.972 55.388 56.400 -0.067 0.000 0.781 113 E CB 2.179 31.819 29.700 -0.099 0.000 1.261 113 E HN 0.452 nan 8.360 nan 0.000 0.436 114 E N 0.144 120.299 120.200 -0.075 0.000 2.608 114 E HA -0.012 4.338 4.350 0.000 0.000 0.259 114 E C 0.694 177.211 176.600 -0.137 0.000 0.951 114 E CA 1.392 57.744 56.400 -0.079 0.000 0.945 114 E CB 0.226 29.897 29.700 -0.048 0.000 0.916 114 E HN 0.853 nan 8.360 nan 0.000 0.477 115 G N 3.644 112.373 108.800 -0.118 0.000 2.258 115 G HA2 -0.222 3.738 3.960 0.000 0.000 0.233 115 G HA3 -0.222 3.738 3.960 0.000 0.000 0.233 115 G C 0.055 174.877 174.900 -0.131 0.000 1.006 115 G CA 0.019 45.045 45.100 -0.123 0.000 0.620 115 G HN 0.574 nan 8.290 nan 0.000 0.511 116 D N 1.678 121.987 120.400 -0.151 0.000 2.382 116 D HA 0.505 5.145 4.640 0.000 0.000 0.240 116 D C 0.622 176.841 176.300 -0.136 0.000 1.146 116 D CA 0.572 54.487 54.000 -0.141 0.000 0.897 116 D CB 0.638 41.345 40.800 -0.155 0.000 1.197 116 D HN 0.593 nan 8.370 nan 0.000 0.432 117 E N 0.457 120.594 120.200 -0.106 0.000 2.293 117 E HA 0.485 4.835 4.350 0.000 0.000 0.270 117 E C -0.636 175.931 176.600 -0.055 0.000 0.879 117 E CA -0.710 55.639 56.400 -0.086 0.000 0.756 117 E CB 2.047 31.714 29.700 -0.055 0.000 1.208 117 E HN 0.197 nan 8.360 nan 0.000 0.428 118 L N 2.540 123.743 121.223 -0.034 0.000 2.334 118 L HA 0.473 4.814 4.340 0.000 0.000 0.273 118 L C -0.302 176.707 176.870 0.232 0.000 1.013 118 L CA -0.627 54.257 54.840 0.072 0.000 0.816 118 L CB 1.502 43.569 42.059 0.014 0.000 1.278 118 L HN 0.568 nan 8.230 nan 0.000 0.431 119 Q N 2.642 122.595 119.800 0.256 0.000 2.418 119 Q HA 0.513 4.853 4.340 0.000 0.000 0.282 119 Q C -1.924 174.031 176.000 -0.075 0.000 1.044 119 Q CA -0.942 54.979 55.803 0.197 0.000 0.813 119 Q CB 2.707 31.560 28.738 0.192 0.000 1.428 119 Q HN 0.396 nan 8.270 nan 0.000 0.402 120 L N 2.057 123.118 121.223 -0.271 0.000 2.280 120 L HA 0.848 5.188 4.340 0.000 0.000 0.287 120 L C -1.387 175.443 176.870 -0.066 0.000 1.023 120 L CA -0.032 54.595 54.840 -0.356 0.000 0.819 120 L CB 0.706 42.400 42.059 -0.609 0.000 1.212 120 L HN 0.931 nan 8.230 nan 0.000 0.420 121 A N 6.383 129.152 122.820 -0.085 0.000 2.365 121 A HA 0.788 5.108 4.320 0.000 0.000 0.318 121 A C -0.768 176.745 177.584 -0.117 0.000 1.091 121 A CA -0.575 51.303 52.037 -0.265 0.000 0.763 121 A CB 1.151 20.020 19.000 -0.217 0.000 1.248 121 A HN 0.657 nan 8.150 nan 0.000 0.442 122 I N 2.674 123.111 120.570 -0.222 0.000 2.354 122 I HA 0.295 4.465 4.170 0.000 0.000 0.286 122 I C -2.184 173.775 176.117 -0.264 0.000 1.007 122 I CA -2.017 59.212 61.300 -0.119 0.000 1.167 122 I CB 2.324 40.282 38.000 -0.070 0.000 1.320 122 I HN 0.365 nan 8.210 nan 0.000 0.458 123 P HA 0.173 nan 4.420 nan 0.000 0.249 123 P C -0.588 176.395 177.300 -0.530 0.000 1.686 123 P CA 0.013 62.652 63.100 -0.769 0.000 0.873 123 P CB -0.125 31.280 31.700 -0.492 0.000 1.828 124 R N 0.224 120.493 120.500 -0.385 0.000 2.628 124 R HA 0.234 4.574 4.340 0.000 0.000 0.288 124 R C 1.303 177.499 176.300 -0.173 0.000 0.980 124 R CA -0.623 55.333 56.100 -0.239 0.000 0.891 124 R CB 0.937 31.134 30.300 -0.171 0.000 1.188 124 R HN -0.106 nan 8.270 nan 0.000 0.450 125 E N 1.124 121.252 120.200 -0.120 0.000 2.068 125 E HA -0.270 4.081 4.350 0.000 0.000 0.207 125 E C -0.081 176.497 176.600 -0.036 0.000 1.032 125 E CA 1.692 58.054 56.400 -0.062 0.000 0.839 125 E CB 0.014 29.692 29.700 -0.038 0.000 0.758 125 E HN 0.412 nan 8.360 nan 0.000 0.457 126 N N -0.830 117.848 118.700 -0.037 0.000 2.687 126 N HA 0.274 5.014 4.740 0.000 0.000 0.275 126 N C -1.500 173.994 175.510 -0.026 0.000 1.789 126 N CA 0.131 53.167 53.050 -0.023 0.000 0.806 126 N CB 0.902 39.382 38.487 -0.012 0.000 1.256 126 N HN 0.129 nan 8.380 nan 0.000 0.500 127 A N 0.980 123.779 122.820 -0.036 0.000 2.584 127 A HA 0.011 4.331 4.320 0.000 0.000 0.239 127 A C 0.224 177.807 177.584 -0.001 0.000 1.043 127 A CA 0.476 52.504 52.037 -0.014 0.000 0.756 127 A CB 0.191 19.191 19.000 -0.000 0.000 0.963 127 A HN 0.414 nan 8.150 nan 0.000 0.511 128 Q N 1.368 121.179 119.800 0.020 0.000 2.389 128 Q HA 0.441 4.781 4.340 0.000 0.000 0.244 128 Q C -0.960 175.052 176.000 0.021 0.000 1.056 128 Q CA 0.235 56.046 55.803 0.013 0.000 0.908 128 Q CB 0.640 29.389 28.738 0.018 0.000 1.273 128 Q HN 0.574 nan 8.270 nan 0.000 0.471 129 I N 0.442 120.990 120.570 -0.036 0.000 2.785 129 I HA 0.247 4.417 4.170 0.000 0.000 0.302 129 I C 0.086 176.138 176.117 -0.108 0.000 1.069 129 I CA -0.474 60.761 61.300 -0.108 0.000 1.045 129 I CB 2.204 40.101 38.000 -0.171 0.000 1.236 129 I HN 0.322 nan 8.210 nan 0.000 0.429 130 S N 4.041 119.662 115.700 -0.131 0.000 2.562 130 S HA 0.474 4.944 4.470 0.000 0.000 0.275 130 S C -0.039 174.504 174.600 -0.096 0.000 1.281 130 S CA -0.253 57.896 58.200 -0.086 0.000 1.045 130 S CB 0.441 63.602 63.200 -0.063 0.000 0.962 130 S HN 0.431 nan 8.310 nan 0.000 0.503 131 L N 3.890 125.077 121.223 -0.061 0.000 3.017 131 L HA 0.461 4.801 4.340 0.000 0.000 0.255 131 L C -0.427 176.446 176.870 0.004 0.000 1.247 131 L CA 0.040 54.847 54.840 -0.055 0.000 1.038 131 L CB 0.157 42.175 42.059 -0.068 0.000 1.380 131 L HN 0.545 nan 8.230 nan 0.000 0.548 132 D N -0.444 119.972 120.400 0.026 0.000 2.308 132 D HA 0.239 4.879 4.640 0.000 0.000 0.251 132 D C 1.426 177.800 176.300 0.123 0.000 1.127 132 D CA 0.222 54.261 54.000 0.064 0.000 0.876 132 D CB 1.827 42.661 40.800 0.057 0.000 1.176 132 D HN 0.176 nan 8.370 nan 0.000 0.446 133 G N 1.799 110.685 108.800 0.142 0.000 2.527 133 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 133 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 133 G C 0.881 175.934 174.900 0.255 0.000 1.117 133 G CA 0.499 45.724 45.100 0.208 0.000 0.759 133 G HN 0.547 nan 8.290 nan 0.000 0.556 134 D N 0.106 120.632 120.400 0.210 0.000 2.360 134 D HA -0.033 4.608 4.640 0.000 0.000 0.210 134 D C 2.106 178.614 176.300 0.346 0.000 1.047 134 D CA 0.869 55.004 54.000 0.225 0.000 0.854 134 D CB -0.192 40.684 40.800 0.127 0.000 0.936 134 D HN 0.421 nan 8.370 nan 0.000 0.514 135 V N -2.659 117.431 119.914 0.294 0.000 3.455 135 V HA 0.291 4.411 4.120 0.000 0.000 0.250 135 V C 0.827 176.958 176.094 0.062 0.000 1.230 135 V CA 0.652 63.074 62.300 0.203 0.000 1.105 135 V CB 0.193 32.063 31.823 0.079 0.000 0.850 135 V HN 0.198 nan 8.190 nan 0.000 0.461 136 T N 2.065 116.686 114.554 0.111 0.000 2.906 136 T HA 0.720 5.070 4.350 0.000 0.000 0.302 136 T C -1.034 173.841 174.700 0.290 0.000 1.002 136 T CA -0.489 61.588 62.100 -0.038 0.000 0.988 136 T CB 0.720 69.525 68.868 -0.104 0.000 0.972 136 T HN 0.574 nan 8.240 nan 0.000 0.447 137 F N 2.906 123.038 119.950 0.303 0.000 2.664 137 F HA 0.944 5.471 4.527 0.000 0.000 0.317 137 F C -1.865 173.973 175.800 0.064 0.000 1.108 137 F CA -1.931 56.221 58.000 0.253 0.000 0.957 137 F CB 1.273 40.409 39.000 0.226 0.000 1.365 137 F HN 0.439 nan 8.300 nan 0.000 0.475 138 F N 0.443 120.210 119.950 -0.304 0.000 2.596 138 F HA 0.846 5.373 4.527 0.000 0.000 0.311 138 F C -0.696 174.713 175.800 -0.652 0.000 1.116 138 F CA -1.128 56.512 58.000 -0.600 0.000 0.957 138 F CB 1.935 40.248 39.000 -1.146 0.000 1.250 138 F HN 0.993 nan 8.300 nan 0.000 0.444 139 G N 2.190 110.220 108.800 -1.284 0.000 2.646 139 G HA2 0.810 4.770 3.960 0.000 0.000 0.291 139 G HA3 0.810 4.770 3.960 0.000 0.000 0.291 139 G C -2.447 171.714 174.900 -1.231 0.000 1.445 139 G CA -0.329 43.960 45.100 -1.352 0.000 0.814 139 G HN 1.168 nan 8.290 nan 0.000 0.495 140 A N -0.197 122.259 122.820 -0.606 0.000 2.449 140 A HA 0.865 5.185 4.320 0.000 0.000 0.302 140 A C -1.410 176.252 177.584 0.129 0.000 1.048 140 A CA -0.617 51.294 52.037 -0.211 0.000 0.708 140 A CB 1.909 20.740 19.000 -0.281 0.000 1.274 140 A HN 1.586 nan 8.150 nan 0.000 0.410 141 L N 1.379 122.815 121.223 0.356 0.000 2.410 141 L HA 0.630 4.970 4.340 0.000 0.000 0.270 141 L C -0.429 176.633 176.870 0.320 0.000 0.983 141 L CA -0.647 54.410 54.840 0.361 0.000 0.822 141 L CB 1.777 44.085 42.059 0.414 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 4.965 125.449 120.400 0.141 0.000 2.276 142 K HA 0.481 4.801 4.320 0.000 0.000 0.283 142 K C -1.081 175.428 176.600 -0.152 0.000 1.044 142 K CA -0.467 55.648 56.287 -0.286 0.000 0.944 142 K CB 0.820 33.077 32.500 -0.406 0.000 1.012 142 K HN 0.638 nan 8.250 nan 0.000 0.472 143 L N 5.268 126.387 121.223 -0.174 0.000 2.375 143 L HA 0.295 4.635 4.340 0.000 0.000 0.271 143 L C 0.404 177.227 176.870 -0.077 0.000 1.107 143 L CA -0.829 53.973 54.840 -0.063 0.000 0.806 143 L CB 0.728 42.789 42.059 0.002 0.000 1.146 143 L HN 0.596 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.050 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502