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 2gil_1_D DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGQE RFRSLIPSYI RDSTVAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA L 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.851 175.800 0.085 0.000 0.967 14 F CA 0.000 58.042 58.000 0.070 0.000 1.383 14 F CB 0.000 39.038 39.000 0.064 0.000 1.145 15 K N 3.589 124.117 120.400 0.213 0.000 2.334 15 K HA 0.669 4.989 4.320 0.000 0.000 0.265 15 K C -1.164 175.642 176.600 0.343 0.000 1.039 15 K CA -0.729 55.748 56.287 0.316 0.000 0.920 15 K CB 1.632 34.426 32.500 0.489 0.000 1.160 15 K HN 0.197 nan 8.250 nan 0.000 0.451 16 L N 2.958 124.366 121.223 0.309 0.000 2.313 16 L HA 0.392 4.732 4.340 0.000 0.000 0.283 16 L C -0.692 176.466 176.870 0.480 0.000 1.013 16 L CA -0.697 54.324 54.840 0.301 0.000 0.816 16 L CB 1.806 44.028 42.059 0.271 0.000 1.236 16 L HN 0.312 nan 8.230 nan 0.000 0.419 17 V N 4.518 124.659 119.914 0.378 0.000 2.459 17 V HA 0.527 4.647 4.120 0.000 0.000 0.295 17 V C -0.924 175.258 176.094 0.147 0.000 1.029 17 V CA -0.370 62.175 62.300 0.408 0.000 0.874 17 V CB 1.350 33.369 31.823 0.327 0.000 0.985 17 V HN 0.486 nan 8.190 nan 0.000 0.438 18 F N 7.012 127.010 119.950 0.078 0.000 2.404 18 F HA 0.656 5.183 4.527 0.000 0.000 0.354 18 F C 0.098 175.828 175.800 -0.118 0.000 1.122 18 F CA -0.352 57.632 58.000 -0.026 0.000 1.080 18 F CB 1.395 40.386 39.000 -0.015 0.000 1.131 18 F HN 0.253 nan 8.300 nan 0.000 0.471 19 L N 2.652 123.785 121.223 -0.150 0.000 2.370 19 L HA 0.989 5.329 4.340 0.000 0.000 0.266 19 L C 0.015 176.461 176.870 -0.708 0.000 1.002 19 L CA -0.827 53.709 54.840 -0.505 0.000 0.818 19 L CB 2.302 44.099 42.059 -0.437 0.000 1.325 19 L HN 0.745 nan 8.230 nan 0.000 0.418 20 G N 0.461 108.504 108.800 -1.261 0.000 2.350 20 G HA2 0.132 4.092 3.960 0.000 0.000 0.304 20 G HA3 0.132 4.092 3.960 0.000 0.000 0.304 20 G C -1.588 173.126 174.900 -0.311 0.000 1.421 20 G CA -0.881 43.729 45.100 -0.817 0.000 0.934 20 G HN 0.323 nan 8.290 nan 0.000 0.632 21 E N 0.108 120.382 120.200 0.123 0.000 2.428 21 E HA 0.130 4.480 4.350 0.000 0.000 0.257 21 E C 0.812 177.507 176.600 0.158 0.000 1.197 21 E CA -0.169 56.390 56.400 0.265 0.000 0.974 21 E CB 0.476 30.344 29.700 0.280 0.000 0.976 21 E HN 0.663 nan 8.360 nan 0.000 0.463 22 Q N 0.330 120.237 119.800 0.178 0.000 2.300 22 Q HA -0.032 4.308 4.340 0.000 0.000 0.280 22 Q C -0.074 175.981 176.000 0.092 0.000 1.033 22 Q CA 0.666 56.564 55.803 0.157 0.000 0.903 22 Q CB 0.284 29.129 28.738 0.178 0.000 1.195 22 Q HN 0.559 nan 8.270 nan 0.000 0.386 23 S N 1.423 117.167 115.700 0.073 0.000 3.482 23 S HA -0.159 4.311 4.470 0.000 0.000 0.294 23 S C 0.462 175.058 174.600 -0.007 0.000 1.244 23 S CA 0.625 58.782 58.200 -0.070 0.000 0.911 23 S CB -1.600 61.420 63.200 -0.298 0.000 1.070 23 S HN 0.824 nan 8.310 nan 0.000 0.614 24 V N -1.718 118.228 119.914 0.054 0.000 2.951 24 V HA 0.578 4.698 4.120 0.000 0.000 0.255 24 V C 1.797 177.927 176.094 0.060 0.000 1.088 24 V CA 1.463 63.802 62.300 0.065 0.000 1.109 24 V CB -0.277 31.601 31.823 0.093 0.000 0.724 24 V HN 1.696 nan 8.190 nan 0.000 0.471 25 G N -0.026 108.821 108.800 0.078 0.000 2.151 25 G HA2 -0.174 3.787 3.960 0.000 0.000 0.140 25 G HA3 -0.174 3.787 3.960 0.000 0.000 0.140 25 G C 0.563 175.524 174.900 0.101 0.000 1.020 25 G CA 0.219 45.378 45.100 0.099 0.000 0.688 25 G HN 0.432 nan 8.290 nan 0.000 0.500 26 K N -0.127 120.330 120.400 0.095 0.000 2.009 26 K HA -0.066 4.254 4.320 0.000 0.000 0.210 26 K C 2.536 179.095 176.600 -0.068 0.000 1.049 26 K CA 1.991 58.337 56.287 0.098 0.000 0.929 26 K CB -0.277 32.288 32.500 0.109 0.000 0.714 26 K HN 0.288 nan 8.250 nan 0.000 0.440 27 T N 0.749 115.279 114.554 -0.039 0.000 2.821 27 T HA -0.076 4.274 4.350 0.000 0.000 0.267 27 T C 2.083 176.761 174.700 -0.037 0.000 1.046 27 T CA 1.333 63.382 62.100 -0.084 0.000 1.139 27 T CB -0.131 68.706 68.868 -0.052 0.000 0.871 27 T HN 0.133 nan 8.240 nan 0.000 0.454 28 S N 1.475 117.202 115.700 0.045 0.000 2.382 28 S HA 0.011 4.481 4.470 0.000 0.000 0.228 28 S C 2.012 176.698 174.600 0.143 0.000 1.027 28 S CA 0.842 59.117 58.200 0.126 0.000 0.991 28 S CB -0.476 62.879 63.200 0.259 0.000 0.823 28 S HN 0.351 nan 8.310 nan 0.000 0.469 29 L N 0.897 122.186 121.223 0.111 0.000 2.017 29 L HA -0.122 4.218 4.340 0.000 0.000 0.208 29 L C 2.216 179.183 176.870 0.162 0.000 1.073 29 L CA 1.211 56.149 54.840 0.163 0.000 0.745 29 L CB -0.568 41.622 42.059 0.217 0.000 0.894 29 L HN 0.306 nan 8.230 nan 0.000 0.432 30 I N -0.727 119.821 120.570 -0.037 0.000 2.142 30 I HA -0.297 3.873 4.170 0.000 0.000 0.240 30 I C 2.516 178.668 176.117 0.059 0.000 1.078 30 I CA 1.674 62.951 61.300 -0.039 0.000 1.343 30 I CB -0.627 37.225 38.000 -0.247 0.000 1.046 30 I HN 0.258 nan 8.210 nan 0.000 0.405 31 T N 0.244 114.839 114.554 0.068 0.000 2.720 31 T HA -0.247 4.103 4.350 0.000 0.000 0.268 31 T C 1.991 176.782 174.700 0.151 0.000 1.037 31 T CA 1.663 63.846 62.100 0.138 0.000 1.144 31 T CB -0.314 68.587 68.868 0.055 0.000 0.864 31 T HN 0.175 nan 8.240 nan 0.000 0.444 32 R N 0.737 121.327 120.500 0.151 0.000 2.081 32 R HA -0.024 4.316 4.340 0.000 0.000 0.235 32 R C 1.941 178.295 176.300 0.089 0.000 1.131 32 R CA 1.360 57.547 56.100 0.145 0.000 0.960 32 R CB -1.106 29.298 30.300 0.173 0.000 0.856 32 R HN 0.434 nan 8.270 nan 0.000 0.436 33 F N -0.252 119.629 119.950 -0.115 0.000 2.128 33 F HA -0.020 4.507 4.527 0.000 0.000 0.295 33 F C 1.734 177.315 175.800 -0.365 0.000 1.100 33 F CA 1.390 59.191 58.000 -0.332 0.000 1.260 33 F CB -0.096 38.412 39.000 -0.820 0.000 1.009 33 F HN -0.030 nan 8.300 nan 0.000 0.476 34 M N -1.566 117.749 119.600 -0.474 0.000 2.388 34 M HA -0.055 4.425 4.480 0.000 0.000 0.265 34 M C 0.881 176.679 176.300 -0.837 0.000 1.088 34 M CA 1.337 56.202 55.300 -0.726 0.000 1.134 34 M CB -1.069 31.222 32.600 -0.515 0.000 1.384 34 M HN 0.266 nan 8.290 nan 0.000 0.447 35 Y N -0.547 119.624 120.300 -0.215 0.000 2.610 35 Y HA 0.174 4.724 4.550 0.000 0.000 0.254 35 Y C 0.043 175.879 175.900 -0.105 0.000 1.110 35 Y CA -0.964 57.048 58.100 -0.146 0.000 1.238 35 Y CB 0.396 38.793 38.460 -0.105 0.000 1.322 35 Y HN 0.268 nan 8.280 nan 0.000 0.547 36 D N 1.539 121.936 120.400 -0.004 0.000 2.772 36 D HA -0.148 4.492 4.640 0.000 0.000 0.233 36 D C -0.131 176.210 176.300 0.069 0.000 1.143 36 D CA 1.282 55.289 54.000 0.011 0.000 0.700 36 D CB -1.228 39.556 40.800 -0.027 0.000 1.076 36 D HN 0.417 nan 8.370 nan 0.000 0.430 37 S N -0.785 114.981 115.700 0.110 0.000 2.651 37 S HA 0.811 5.281 4.470 0.000 0.000 0.279 37 S C -0.999 173.718 174.600 0.194 0.000 1.148 37 S CA -1.098 57.176 58.200 0.123 0.000 0.837 37 S CB 3.216 66.459 63.200 0.072 0.000 1.138 37 S HN 0.169 nan 8.310 nan 0.000 0.478 38 F N 1.111 121.068 119.950 0.013 0.000 2.581 38 F HA 0.673 5.200 4.527 0.000 0.000 0.311 38 F C -1.922 173.880 175.800 0.003 0.000 1.113 38 F CA -0.423 57.585 58.000 0.012 0.000 0.935 38 F CB 2.003 41.016 39.000 0.022 0.000 1.232 38 F HN 0.777 nan 8.300 nan 0.000 0.445 39 D N 3.489 123.311 120.400 -0.963 0.000 2.593 39 D HA 0.224 4.864 4.640 0.000 0.000 0.251 39 D C 0.257 175.973 176.300 -0.973 0.000 1.140 39 D CA -0.496 53.102 54.000 -0.672 0.000 0.855 39 D CB 1.142 41.726 40.800 -0.360 0.000 1.267 39 D HN 0.726 nan 8.370 nan 0.000 0.532 40 N N 1.384 119.762 118.700 -0.536 0.000 2.364 40 N HA -0.117 4.623 4.740 0.000 0.000 0.183 40 N C 0.137 175.574 175.510 -0.122 0.000 1.022 40 N CA 0.373 53.293 53.050 -0.216 0.000 0.883 40 N CB -0.078 38.449 38.487 0.067 0.000 0.965 40 N HN 0.175 nan 8.380 nan 0.000 0.438 41 T N 1.118 115.589 114.554 -0.138 0.000 2.817 41 T HA -0.109 4.242 4.350 0.000 0.000 0.295 41 T C -0.686 174.014 174.700 0.001 0.000 0.958 41 T CA -0.208 61.862 62.100 -0.050 0.000 1.157 41 T CB 0.035 68.860 68.868 -0.071 0.000 0.898 41 T HN 0.159 nan 8.240 nan 0.000 0.536 42 Y N 4.265 124.522 120.300 -0.071 0.000 2.537 42 Y HA 0.166 4.716 4.550 0.000 0.000 0.339 42 Y C 0.374 176.241 175.900 -0.054 0.000 1.066 42 Y CA -1.089 56.980 58.100 -0.052 0.000 1.357 42 Y CB 0.097 38.549 38.460 -0.014 0.000 1.175 42 Y HN 0.566 nan 8.280 nan 0.000 0.525 43 Q N 6.257 125.928 119.800 -0.215 0.000 2.571 43 Q HA 0.560 4.900 4.340 0.000 0.000 0.243 43 Q C -0.253 175.464 176.000 -0.470 0.000 1.055 43 Q CA -0.796 54.805 55.803 -0.335 0.000 0.815 43 Q CB 0.991 29.613 28.738 -0.194 0.000 1.151 43 Q HN 0.846 nan 8.270 nan 0.000 0.519 44 A N 2.086 124.393 122.820 -0.854 0.000 2.567 44 A HA 0.099 4.419 4.320 0.000 0.000 0.240 44 A C 0.348 177.780 177.584 -0.255 0.000 1.053 44 A CA 0.202 51.872 52.037 -0.612 0.000 0.755 44 A CB 0.138 18.818 19.000 -0.533 0.000 0.978 44 A HN 0.529 nan 8.150 nan 0.000 0.507 45 T N 3.961 118.431 114.554 -0.140 0.000 2.834 45 T HA 0.307 4.657 4.350 0.000 0.000 0.298 45 T C 0.221 174.784 174.700 -0.229 0.000 0.966 45 T CA 0.247 62.245 62.100 -0.170 0.000 1.141 45 T CB -0.018 68.767 68.868 -0.138 0.000 0.905 45 T HN 0.351 nan 8.240 nan 0.000 0.535 46 I N 4.020 124.380 120.570 -0.351 0.000 2.307 46 I HA 0.403 4.573 4.170 0.000 0.000 0.289 46 I C 1.310 176.893 176.117 -0.890 0.000 1.021 46 I CA 0.247 61.173 61.300 -0.623 0.000 1.224 46 I CB -0.063 37.749 38.000 -0.313 0.000 1.376 46 I HN 0.940 nan 8.210 nan 0.000 0.470 47 G N 7.553 115.342 108.800 -1.685 0.000 2.609 47 G HA2 -0.277 3.683 3.960 0.000 0.000 0.288 47 G HA3 -0.277 3.683 3.960 0.000 0.000 0.288 47 G C -0.164 174.430 174.900 -0.510 0.000 1.211 47 G CA 0.379 44.897 45.100 -0.971 0.000 0.963 47 G HN 0.604 nan 8.290 nan 0.000 0.541 48 I N 0.832 121.131 120.570 -0.452 0.000 2.656 48 I HA 0.598 4.768 4.170 0.000 0.000 0.292 48 I C -1.688 173.925 176.117 -0.841 0.000 1.144 48 I CA -0.882 60.088 61.300 -0.550 0.000 1.038 48 I CB 2.053 39.691 38.000 -0.603 0.000 1.244 48 I HN 0.498 nan 8.210 nan 0.000 0.420 49 D N 6.335 126.255 120.400 -0.800 0.000 2.340 49 D HA 0.554 5.194 4.640 0.000 0.000 0.240 49 D C -1.365 174.407 176.300 -0.881 0.000 1.001 49 D CA 0.205 53.715 54.000 -0.816 0.000 0.888 49 D CB 1.987 42.552 40.800 -0.391 0.000 1.310 49 D HN 0.229 nan 8.370 nan 0.000 0.474 50 F N 0.338 120.274 119.950 -0.023 0.000 2.563 50 F HA 0.560 5.087 4.527 0.000 0.000 0.316 50 F C -0.345 175.402 175.800 -0.088 0.000 1.076 50 F CA -1.089 56.877 58.000 -0.057 0.000 0.921 50 F CB 2.008 41.001 39.000 -0.013 0.000 1.209 50 F HN -0.018 nan 8.300 nan 0.000 0.462 51 L N 1.888 123.135 121.223 0.040 0.000 2.438 51 L HA 0.676 5.016 4.340 0.000 0.000 0.270 51 L C -0.954 175.874 176.870 -0.070 0.000 0.972 51 L CA -0.195 54.643 54.840 -0.005 0.000 0.831 51 L CB 1.918 43.971 42.059 -0.011 0.000 1.273 51 L HN 0.701 nan 8.230 nan 0.000 0.405 52 S N 4.642 120.306 115.700 -0.061 0.000 2.500 52 S HA 0.669 5.139 4.470 0.000 0.000 0.301 52 S C -1.131 173.425 174.600 -0.072 0.000 1.092 52 S CA -0.588 57.560 58.200 -0.087 0.000 1.030 52 S CB 1.161 64.312 63.200 -0.082 0.000 1.031 52 S HN 0.663 nan 8.310 nan 0.000 0.483 53 K N 2.674 123.023 120.400 -0.085 0.000 2.535 53 K HA 0.409 4.729 4.320 0.000 0.000 0.251 53 K C -1.372 175.165 176.600 -0.104 0.000 0.942 53 K CA -0.457 55.767 56.287 -0.104 0.000 0.798 53 K CB 1.683 34.089 32.500 -0.158 0.000 1.267 53 K HN 0.589 nan 8.250 nan 0.000 0.434 54 T N 5.189 119.689 114.554 -0.091 0.000 2.806 54 T HA 0.482 4.832 4.350 0.000 0.000 0.290 54 T C -0.100 174.520 174.700 -0.132 0.000 0.966 54 T CA -0.426 61.623 62.100 -0.085 0.000 1.060 54 T CB 0.383 69.225 68.868 -0.044 0.000 0.927 54 T HN 0.642 nan 8.240 nan 0.000 0.485 55 M N 1.348 120.843 119.600 -0.175 0.000 2.721 55 M HA 0.581 5.061 4.480 0.000 0.000 0.271 55 M C -1.372 174.776 176.300 -0.253 0.000 1.259 55 M CA -1.480 53.641 55.300 -0.299 0.000 0.835 55 M CB 1.460 33.743 32.600 -0.528 0.000 1.689 55 M HN 0.518 nan 8.290 nan 0.000 0.470 56 Y N 0.366 120.621 120.300 -0.075 0.000 2.497 56 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 56 Y C -0.342 175.519 175.900 -0.065 0.000 1.199 56 Y CA -0.576 57.489 58.100 -0.058 0.000 1.425 56 Y CB 0.108 38.536 38.460 -0.052 0.000 1.291 56 Y HN 0.715 nan 8.280 nan 0.000 0.562 57 L N 0.428 121.711 121.223 0.101 0.000 3.794 57 L HA 0.304 4.644 4.340 0.000 0.000 0.185 57 L C 1.530 178.447 176.870 0.079 0.000 1.179 57 L CA 0.611 55.474 54.840 0.039 0.000 0.903 57 L CB -0.107 41.923 42.059 -0.048 0.000 1.582 57 L HN 0.768 nan 8.230 nan 0.000 0.677 58 E N -1.078 119.160 120.200 0.065 0.000 2.256 58 E HA 0.047 4.397 4.350 0.000 0.000 0.198 58 E C 0.389 177.021 176.600 0.053 0.000 0.908 58 E CA 1.092 57.529 56.400 0.061 0.000 0.915 58 E CB 1.262 31.001 29.700 0.065 0.000 0.890 58 E HN 0.498 nan 8.360 nan 0.000 0.484 59 D N -1.338 119.094 120.400 0.054 0.000 2.412 59 D HA 0.058 4.699 4.640 0.000 0.000 0.298 59 D C 0.344 176.673 176.300 0.047 0.000 1.136 59 D CA 0.214 54.240 54.000 0.043 0.000 0.988 59 D CB 0.855 41.678 40.800 0.038 0.000 1.712 59 D HN -0.184 nan 8.370 nan 0.000 0.503 60 R N 0.032 120.564 120.500 0.054 0.000 3.018 60 R HA 0.500 4.840 4.340 0.000 0.000 0.243 60 R C -0.248 176.086 176.300 0.055 0.000 1.315 60 R CA -0.480 55.651 56.100 0.052 0.000 1.039 60 R CB 0.013 30.340 30.300 0.044 0.000 1.315 60 R HN 0.169 nan 8.270 nan 0.000 0.492 61 T N -2.109 112.472 114.554 0.045 0.000 2.913 61 T HA 0.495 4.846 4.350 0.000 0.000 0.287 61 T C 0.057 174.769 174.700 0.019 0.000 1.008 61 T CA -0.621 61.493 62.100 0.024 0.000 1.067 61 T CB 1.207 70.086 68.868 0.019 0.000 0.996 61 T HN 0.218 nan 8.240 nan 0.000 0.513 62 V N 1.527 121.431 119.914 -0.017 0.000 2.876 62 V HA 0.563 4.683 4.120 0.000 0.000 0.312 62 V C -0.426 175.666 176.094 -0.004 0.000 1.085 62 V CA -1.261 61.050 62.300 0.019 0.000 0.945 62 V CB 2.194 34.025 31.823 0.014 0.000 1.017 62 V HN 0.999 nan 8.190 nan 0.000 0.428 63 R N 4.338 124.873 120.500 0.059 0.000 2.391 63 R HA 0.382 4.722 4.340 0.000 0.000 0.310 63 R C -0.811 175.527 176.300 0.064 0.000 1.174 63 R CA -0.577 55.544 56.100 0.036 0.000 1.118 63 R CB 0.514 30.840 30.300 0.043 0.000 1.134 63 R HN 0.607 nan 8.270 nan 0.000 0.524 64 L N 3.416 124.645 121.223 0.010 0.000 2.410 64 L HA 0.103 4.443 4.340 0.000 0.000 0.273 64 L C -0.629 176.230 176.870 -0.018 0.000 1.144 64 L CA 0.796 55.660 54.840 0.040 0.000 0.863 64 L CB 0.986 43.037 42.059 -0.014 0.000 1.140 64 L HN 0.512 nan 8.230 nan 0.000 0.463 65 Q N 6.617 126.396 119.800 -0.034 0.000 2.339 65 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 65 Q C -1.445 174.330 176.000 -0.375 0.000 1.027 65 Q CA -0.436 55.195 55.803 -0.287 0.000 0.759 65 Q CB 1.826 30.332 28.738 -0.387 0.000 1.244 65 Q HN 0.632 nan 8.270 nan 0.000 0.464 66 L N 2.701 123.738 121.223 -0.310 0.000 2.280 66 L HA 0.470 4.810 4.340 0.000 0.000 0.287 66 L C -0.978 175.789 176.870 -0.171 0.000 1.023 66 L CA -0.732 54.038 54.840 -0.117 0.000 0.819 66 L CB 0.571 42.659 42.059 0.048 0.000 1.212 66 L HN 0.503 nan 8.230 nan 0.000 0.420 67 W N 2.433 123.902 121.300 0.281 0.000 2.316 67 W HA 0.325 4.986 4.660 0.000 0.000 0.308 67 W C 0.047 176.622 176.519 0.093 0.000 1.106 67 W CA -0.551 56.925 57.345 0.219 0.000 1.262 67 W CB 0.646 30.268 29.460 0.271 0.000 1.233 67 W HN 0.335 nan 8.180 nan 0.000 0.447 68 D N 3.149 123.599 120.400 0.084 0.000 2.412 68 D HA 0.174 4.814 4.640 0.000 0.000 0.224 68 D C 0.179 176.425 176.300 -0.090 0.000 1.093 68 D CA -0.158 53.832 54.000 -0.017 0.000 0.850 68 D CB 0.828 41.544 40.800 -0.140 0.000 1.046 68 D HN 0.314 nan 8.370 nan 0.000 0.507 69 T N 0.407 114.951 114.554 -0.017 0.000 2.902 69 T HA 0.740 5.090 4.350 0.000 0.000 0.280 69 T C 0.270 174.943 174.700 -0.045 0.000 0.992 69 T CA -0.900 61.165 62.100 -0.059 0.000 1.015 69 T CB 1.495 70.357 68.868 -0.010 0.000 1.044 69 T HN 0.296 nan 8.240 nan 0.000 0.520 70 A N 0.347 123.163 122.820 -0.007 0.000 2.310 70 A HA 0.674 4.994 4.320 0.000 0.000 0.299 70 A C 1.351 179.041 177.584 0.178 0.000 1.147 70 A CA -0.390 51.702 52.037 0.091 0.000 0.818 70 A CB 0.477 19.566 19.000 0.148 0.000 1.096 70 A HN 1.166 nan 8.150 nan 0.000 0.495 71 G N 0.378 109.291 108.800 0.188 0.000 2.683 71 G HA2 0.090 4.051 3.960 0.000 0.000 0.213 71 G HA3 0.090 4.051 3.960 0.000 0.000 0.213 71 G C 0.610 175.674 174.900 0.274 0.000 1.142 71 G CA -0.040 45.198 45.100 0.230 0.000 0.793 71 G HN 0.767 nan 8.290 nan 0.000 0.534 72 Q N 0.187 120.151 119.800 0.273 0.000 2.286 72 Q HA 0.063 4.403 4.340 0.000 0.000 0.290 72 Q C 1.200 177.277 176.000 0.127 0.000 1.049 72 Q CA -0.124 55.794 55.803 0.193 0.000 0.923 72 Q CB 1.027 29.884 28.738 0.198 0.000 1.183 72 Q HN 0.307 nan 8.270 nan 0.000 0.383 73 E N 2.838 123.070 120.200 0.054 0.000 2.118 73 E HA -0.245 4.105 4.350 0.000 0.000 0.195 73 E C 1.564 178.137 176.600 -0.045 0.000 0.992 73 E CA 1.820 58.237 56.400 0.028 0.000 0.804 73 E CB 0.168 29.869 29.700 0.002 0.000 0.741 73 E HN 0.593 nan 8.360 nan 0.000 0.458 74 R N -0.924 119.450 120.500 -0.209 0.000 2.235 74 R HA -0.055 4.285 4.340 0.000 0.000 0.213 74 R C 1.000 177.093 176.300 -0.346 0.000 1.059 74 R CA 1.085 56.982 56.100 -0.339 0.000 0.997 74 R CB -0.286 29.702 30.300 -0.521 0.000 0.884 74 R HN 0.143 nan 8.270 nan 0.000 0.462 75 F N 0.974 120.971 119.950 0.077 0.000 2.695 75 F HA 0.341 4.868 4.527 0.000 0.000 0.303 75 F C 2.307 178.174 175.800 0.113 0.000 1.091 75 F CA -0.838 57.211 58.000 0.081 0.000 1.300 75 F CB -0.157 38.881 39.000 0.063 0.000 1.071 75 F HN -0.090 nan 8.300 nan 0.000 0.578 76 R N -0.146 120.505 120.500 0.251 0.000 2.120 76 R HA -0.148 4.192 4.340 0.000 0.000 0.234 76 R C 2.280 178.700 176.300 0.200 0.000 1.123 76 R CA 1.390 57.639 56.100 0.248 0.000 0.975 76 R CB -0.336 30.071 30.300 0.179 0.000 0.866 76 R HN 0.185 nan 8.270 nan 0.000 0.446 77 S N -0.002 115.793 115.700 0.158 0.000 2.419 77 S HA -0.087 4.383 4.470 0.000 0.000 0.233 77 S C 2.139 176.833 174.600 0.157 0.000 1.016 77 S CA 1.216 59.492 58.200 0.127 0.000 0.974 77 S CB -0.187 63.071 63.200 0.096 0.000 0.786 77 S HN 0.405 nan 8.310 nan 0.000 0.492 78 L N 0.436 121.785 121.223 0.211 0.000 2.478 78 L HA 0.383 4.723 4.340 0.000 0.000 0.223 78 L C 2.155 179.225 176.870 0.333 0.000 1.140 78 L CA 1.157 56.150 54.840 0.255 0.000 0.842 78 L CB -1.262 40.952 42.059 0.258 0.000 0.953 78 L HN 0.520 nan 8.230 nan 0.000 0.452 79 I N -0.520 120.221 120.570 0.285 0.000 2.333 79 I HA -0.079 4.091 4.170 0.000 0.000 0.246 79 I C 0.088 176.355 176.117 0.250 0.000 1.106 79 I CA 0.928 62.416 61.300 0.313 0.000 1.411 79 I CB -1.113 37.074 38.000 0.311 0.000 1.082 79 I HN 0.255 nan 8.210 nan 0.000 0.420 80 P HA -0.132 nan 4.420 nan 0.000 0.217 80 P C 1.676 178.980 177.300 0.006 0.000 1.148 80 P CA 1.435 64.587 63.100 0.086 0.000 0.828 80 P CB -0.003 31.729 31.700 0.054 0.000 0.783 81 S N -1.783 113.882 115.700 -0.058 0.000 2.368 81 S HA -0.173 4.297 4.470 0.000 0.000 0.225 81 S C 1.675 176.022 174.600 -0.423 0.000 1.030 81 S CA 1.289 59.328 58.200 -0.268 0.000 0.999 81 S CB -1.159 61.792 63.200 -0.414 0.000 0.844 81 S HN 0.258 nan 8.310 nan 0.000 0.459 82 Y N 1.183 121.381 120.300 -0.170 0.000 2.337 82 Y HA 0.135 4.685 4.550 0.000 0.000 0.293 82 Y C 2.068 177.824 175.900 -0.241 0.000 1.123 82 Y CA 0.262 58.153 58.100 -0.350 0.000 1.201 82 Y CB -0.448 37.843 38.460 -0.282 0.000 1.011 82 Y HN 0.182 nan 8.280 nan 0.000 0.545 83 I N -0.164 120.431 120.570 0.041 0.000 2.142 83 I HA -0.330 3.840 4.170 0.000 0.000 0.240 83 I C 2.721 178.832 176.117 -0.009 0.000 1.078 83 I CA 1.360 62.688 61.300 0.047 0.000 1.343 83 I CB -0.385 37.668 38.000 0.089 0.000 1.046 83 I HN 0.125 nan 8.210 nan 0.000 0.405 84 R N 0.864 121.336 120.500 -0.048 0.000 2.133 84 R HA -0.219 4.121 4.340 0.000 0.000 0.247 84 R C 0.852 177.111 176.300 -0.069 0.000 1.151 84 R CA 1.959 58.023 56.100 -0.061 0.000 0.971 84 R CB -0.184 30.064 30.300 -0.086 0.000 0.866 84 R HN 0.372 nan 8.270 nan 0.000 0.447 85 D N 0.152 120.479 120.400 -0.121 0.000 2.342 85 D HA 0.014 4.654 4.640 0.000 0.000 0.221 85 D C -0.077 176.231 176.300 0.014 0.000 1.101 85 D CA 0.218 54.165 54.000 -0.088 0.000 0.837 85 D CB 0.569 41.266 40.800 -0.173 0.000 0.938 85 D HN 0.183 nan 8.370 nan 0.000 0.508 86 S N -0.791 114.930 115.700 0.035 0.000 2.508 86 S HA 0.287 4.757 4.470 0.000 0.000 0.284 86 S C 1.230 175.886 174.600 0.094 0.000 1.192 86 S CA -0.504 57.783 58.200 0.145 0.000 1.070 86 S CB 2.063 65.359 63.200 0.160 0.000 1.004 86 S HN -0.083 nan 8.310 nan 0.000 0.493 87 T N 2.026 116.641 114.554 0.101 0.000 2.937 87 T HA 0.132 4.482 4.350 0.000 0.000 0.260 87 T C 0.432 175.131 174.700 -0.001 0.000 1.051 87 T CA 0.525 62.633 62.100 0.014 0.000 1.141 87 T CB -0.144 68.690 68.868 -0.056 0.000 0.879 87 T HN 0.577 nan 8.240 nan 0.000 0.459 88 V N 0.786 120.721 119.914 0.035 0.000 2.709 88 V HA 0.777 4.897 4.120 0.000 0.000 0.308 88 V C -0.832 175.259 176.094 -0.006 0.000 1.062 88 V CA -1.527 60.769 62.300 -0.008 0.000 0.901 88 V CB 1.732 33.537 31.823 -0.031 0.000 1.003 88 V HN 0.352 nan 8.190 nan 0.000 0.425 89 A N 3.705 126.492 122.820 -0.056 0.000 2.304 89 A HA 0.826 5.146 4.320 0.000 0.000 0.314 89 A C -0.804 176.652 177.584 -0.214 0.000 1.187 89 A CA -0.534 51.452 52.037 -0.086 0.000 0.810 89 A CB 1.368 20.359 19.000 -0.015 0.000 1.183 89 A HN 0.740 nan 8.150 nan 0.000 0.487 90 V N 3.783 123.446 119.914 -0.418 0.000 2.328 90 V HA 0.300 4.420 4.120 0.000 0.000 0.278 90 V C -0.195 175.654 176.094 -0.408 0.000 1.021 90 V CA -0.453 61.488 62.300 -0.597 0.000 0.838 90 V CB 1.140 32.147 31.823 -1.359 0.000 0.999 90 V HN 0.591 nan 8.190 nan 0.000 0.447 91 V N 6.385 126.178 119.914 -0.200 0.000 2.350 91 V HA 0.409 4.530 4.120 0.000 0.000 0.276 91 V C 0.017 176.111 176.094 -0.001 0.000 1.028 91 V CA -0.405 61.843 62.300 -0.087 0.000 0.860 91 V CB 1.638 33.489 31.823 0.046 0.000 0.990 91 V HN 0.619 nan 8.190 nan 0.000 0.453 92 V N 6.437 126.343 119.914 -0.014 0.000 2.483 92 V HA 0.592 4.712 4.120 0.000 0.000 0.295 92 V C -0.461 175.747 176.094 0.189 0.000 1.035 92 V CA -0.668 61.663 62.300 0.052 0.000 0.896 92 V CB 1.430 33.275 31.823 0.037 0.000 0.986 92 V HN 0.858 nan 8.190 nan 0.000 0.447 93 Y N 0.839 121.208 120.300 0.116 0.000 2.693 93 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 93 Y C -0.747 175.227 175.900 0.122 0.000 1.092 93 Y CA -1.795 56.399 58.100 0.156 0.000 1.131 93 Y CB 1.233 39.859 38.460 0.277 0.000 1.318 93 Y HN 0.504 nan 8.280 nan 0.000 0.510 94 D N 1.154 121.702 120.400 0.247 0.000 2.381 94 D HA 0.190 4.830 4.640 0.000 0.000 0.235 94 D C 0.619 177.043 176.300 0.207 0.000 1.068 94 D CA -0.626 53.441 54.000 0.113 0.000 0.832 94 D CB 1.265 42.138 40.800 0.122 0.000 1.101 94 D HN 0.698 nan 8.370 nan 0.000 0.515 95 I N 1.820 122.430 120.570 0.067 0.000 2.700 95 I HA -0.093 4.077 4.170 0.000 0.000 0.261 95 I C 1.561 177.738 176.117 0.100 0.000 1.219 95 I CA 1.641 63.011 61.300 0.117 0.000 1.463 95 I CB -0.947 37.067 38.000 0.024 0.000 1.092 95 I HN 0.377 nan 8.210 nan 0.000 0.452 96 T N -2.398 112.206 114.554 0.083 0.000 3.107 96 T HA 0.134 4.485 4.350 0.000 0.000 0.249 96 T C 0.721 175.471 174.700 0.084 0.000 1.096 96 T CA -0.149 61.989 62.100 0.064 0.000 1.012 96 T CB -0.588 68.305 68.868 0.041 0.000 0.977 96 T HN 0.447 nan 8.240 nan 0.000 0.527 97 N N 1.074 119.853 118.700 0.131 0.000 2.617 97 N HA 0.227 4.967 4.740 0.000 0.000 0.263 97 N C 0.800 176.421 175.510 0.185 0.000 1.074 97 N CA -0.265 52.868 53.050 0.139 0.000 0.841 97 N CB 1.910 40.478 38.487 0.135 0.000 1.221 97 N HN -0.023 nan 8.380 nan 0.000 0.529 98 V N 3.333 123.337 119.914 0.150 0.000 2.407 98 V HA -0.219 3.901 4.120 0.000 0.000 0.248 98 V C 2.273 178.476 176.094 0.182 0.000 1.055 98 V CA 1.853 64.261 62.300 0.181 0.000 1.049 98 V CB -0.765 31.137 31.823 0.132 0.000 0.662 98 V HN 0.656 nan 8.190 nan 0.000 0.455 99 N N 1.219 119.998 118.700 0.131 0.000 2.061 99 N HA -0.234 4.507 4.740 0.000 0.000 0.193 99 N C 2.029 177.621 175.510 0.136 0.000 1.030 99 N CA 2.114 55.227 53.050 0.105 0.000 0.856 99 N CB -0.309 38.230 38.487 0.088 0.000 1.023 99 N HN 0.577 nan 8.380 nan 0.000 0.424 100 S N -0.955 114.861 115.700 0.193 0.000 2.382 100 S HA -0.175 4.295 4.470 0.000 0.000 0.228 100 S C 2.005 176.771 174.600 0.277 0.000 1.027 100 S CA 0.905 59.257 58.200 0.254 0.000 0.991 100 S CB -0.959 62.413 63.200 0.286 0.000 0.823 100 S HN 0.431 nan 8.310 nan 0.000 0.469 101 F N 2.622 122.601 119.950 0.049 0.000 2.102 101 F HA 0.007 4.534 4.527 0.000 0.000 0.298 101 F C 2.607 178.309 175.800 -0.164 0.000 1.105 101 F CA 1.752 59.583 58.000 -0.282 0.000 1.239 101 F CB -0.863 37.874 39.000 -0.439 0.000 0.991 101 F HN 0.226 nan 8.300 nan 0.000 0.474 102 Q N -0.360 119.310 119.800 -0.218 0.000 2.112 102 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 102 Q C 2.037 177.917 176.000 -0.199 0.000 0.987 102 Q CA 1.678 57.311 55.803 -0.284 0.000 0.858 102 Q CB -0.394 28.282 28.738 -0.102 0.000 0.905 102 Q HN 0.463 nan 8.270 nan 0.000 0.420 103 Q N -0.302 119.471 119.800 -0.045 0.000 2.436 103 Q HA -0.081 4.259 4.340 0.000 0.000 0.209 103 Q C 2.082 178.149 176.000 0.113 0.000 0.965 103 Q CA 1.464 57.276 55.803 0.014 0.000 0.910 103 Q CB -0.294 28.512 28.738 0.113 0.000 0.980 103 Q HN 0.579 nan 8.270 nan 0.000 0.491 104 T N -2.864 111.755 114.554 0.108 0.000 2.929 104 T HA -0.118 4.232 4.350 0.000 0.000 0.271 104 T C 1.828 176.567 174.700 0.065 0.000 1.085 104 T CA 1.594 63.809 62.100 0.191 0.000 1.125 104 T CB -0.328 68.596 68.868 0.093 0.000 0.874 104 T HN 0.104 nan 8.240 nan 0.000 0.494 105 T N 2.160 116.661 114.554 -0.088 0.000 2.652 105 T HA -0.137 4.214 4.350 0.000 0.000 0.267 105 T C 1.827 176.484 174.700 -0.072 0.000 1.039 105 T CA 1.821 63.864 62.100 -0.095 0.000 1.153 105 T CB -0.397 68.384 68.868 -0.145 0.000 0.863 105 T HN 0.634 nan 8.240 nan 0.000 0.428 106 K N -0.195 120.121 120.400 -0.140 0.000 2.059 106 K HA -0.204 4.116 4.320 0.000 0.000 0.212 106 K C 2.134 178.608 176.600 -0.211 0.000 1.050 106 K CA 1.865 58.002 56.287 -0.251 0.000 0.927 106 K CB -0.414 31.814 32.500 -0.453 0.000 0.714 106 K HN 0.490 nan 8.250 nan 0.000 0.447 107 W N 0.882 122.179 121.300 -0.005 0.000 2.381 107 W HA -0.017 4.643 4.660 0.000 0.000 0.301 107 W C 2.129 178.653 176.519 0.007 0.000 1.205 107 W CA 0.470 57.824 57.345 0.014 0.000 1.285 107 W CB -0.143 29.337 29.460 0.033 0.000 1.133 107 W HN 0.040 nan 8.180 nan 0.000 0.521 108 I N 0.144 120.847 120.570 0.221 0.000 2.226 108 I HA -0.306 3.864 4.170 0.000 0.000 0.245 108 I C 2.103 178.260 176.117 0.067 0.000 1.100 108 I CA 1.871 63.244 61.300 0.121 0.000 1.374 108 I CB -0.583 37.465 38.000 0.079 0.000 1.057 108 I HN -0.062 nan 8.210 nan 0.000 0.413 109 D N 0.938 121.354 120.400 0.027 0.000 2.149 109 D HA -0.231 4.409 4.640 0.000 0.000 0.198 109 D C 1.697 178.001 176.300 0.006 0.000 0.990 109 D CA 1.422 55.421 54.000 -0.002 0.000 0.839 109 D CB 0.008 40.786 40.800 -0.037 0.000 0.948 109 D HN 0.199 nan 8.370 nan 0.000 0.460 110 D N -0.662 119.748 120.400 0.017 0.000 2.144 110 D HA -0.116 4.524 4.640 0.000 0.000 0.199 110 D C 2.212 178.551 176.300 0.066 0.000 0.984 110 D CA 0.605 54.626 54.000 0.035 0.000 0.834 110 D CB -0.191 40.645 40.800 0.060 0.000 0.955 110 D HN 0.178 nan 8.370 nan 0.000 0.465 111 V N 1.270 121.238 119.914 0.089 0.000 2.307 111 V HA -0.182 3.938 4.120 0.000 0.000 0.245 111 V C 2.406 178.523 176.094 0.039 0.000 1.045 111 V CA 1.265 63.608 62.300 0.073 0.000 1.024 111 V CB -0.300 31.570 31.823 0.078 0.000 0.651 111 V HN 0.099 nan 8.190 nan 0.000 0.449 112 R N 0.273 120.791 120.500 0.030 0.000 2.127 112 R HA -0.127 4.213 4.340 0.000 0.000 0.238 112 R C 2.227 178.531 176.300 0.007 0.000 1.134 112 R CA 1.750 57.859 56.100 0.014 0.000 0.975 112 R CB -1.546 28.758 30.300 0.008 0.000 0.865 112 R HN 0.508 nan 8.270 nan 0.000 0.447 113 T N 0.650 115.208 114.554 0.007 0.000 2.951 113 T HA -0.074 4.276 4.350 0.000 0.000 0.268 113 T C 1.551 176.252 174.700 0.002 0.000 1.073 113 T CA 1.209 63.310 62.100 0.001 0.000 1.134 113 T CB 0.041 68.907 68.868 -0.004 0.000 0.884 113 T HN 0.182 nan 8.240 nan 0.000 0.479 114 E N 0.276 120.481 120.200 0.010 0.000 2.127 114 E HA 0.159 4.509 4.350 0.000 0.000 0.191 114 E C 2.243 178.843 176.600 -0.001 0.000 0.964 114 E CA 0.563 56.966 56.400 0.005 0.000 0.832 114 E CB 0.325 30.033 29.700 0.014 0.000 0.790 114 E HN 0.061 nan 8.360 nan 0.000 0.465 115 R N -1.260 119.243 120.500 0.005 0.000 2.369 115 R HA 0.343 4.683 4.340 0.000 0.000 0.210 115 R C 1.073 177.372 176.300 -0.001 0.000 0.881 115 R CA 0.637 56.738 56.100 0.001 0.000 1.031 115 R CB 0.720 31.024 30.300 0.005 0.000 1.184 115 R HN 0.225 nan 8.270 nan 0.000 0.581 116 G N 1.222 110.023 108.800 0.001 0.000 2.514 116 G HA2 -0.356 3.604 3.960 0.000 0.000 0.265 116 G HA3 -0.356 3.604 3.960 0.000 0.000 0.265 116 G C 0.327 175.227 174.900 0.001 0.000 1.150 116 G CA 0.494 45.594 45.100 -0.000 0.000 0.959 116 G HN 0.350 nan 8.290 nan 0.000 0.556 117 S N -0.195 115.504 115.700 -0.002 0.000 2.575 117 S HA 0.443 4.913 4.470 0.000 0.000 0.237 117 S C 0.239 174.836 174.600 -0.005 0.000 0.975 117 S CA 0.910 59.108 58.200 -0.002 0.000 0.960 117 S CB 0.493 63.692 63.200 -0.002 0.000 0.822 117 S HN 0.476 nan 8.310 nan 0.000 0.472 118 D N 1.545 121.942 120.400 -0.006 0.000 3.072 118 D HA 0.445 5.085 4.640 0.000 0.000 0.250 118 D C -0.719 175.575 176.300 -0.011 0.000 1.304 118 D CA 0.068 54.062 54.000 -0.010 0.000 0.861 118 D CB 1.036 41.830 40.800 -0.010 0.000 1.062 118 D HN 0.257 nan 8.370 nan 0.000 0.481 119 V N 0.681 120.589 119.914 -0.010 0.000 2.969 119 V HA 0.358 4.478 4.120 0.000 0.000 0.304 119 V C -1.585 174.500 176.094 -0.015 0.000 1.192 119 V CA -0.896 61.397 62.300 -0.011 0.000 0.962 119 V CB 1.871 33.694 31.823 0.001 0.000 1.045 119 V HN -0.082 nan 8.190 nan 0.000 0.428 120 I N 6.831 127.385 120.570 -0.026 0.000 2.342 120 I HA 0.498 4.668 4.170 0.000 0.000 0.291 120 I C 0.046 176.141 176.117 -0.036 0.000 1.010 120 I CA 0.207 61.488 61.300 -0.031 0.000 1.308 120 I CB 1.235 39.209 38.000 -0.043 0.000 1.400 120 I HN 0.390 nan 8.210 nan 0.000 0.488 121 I N 6.645 127.199 120.570 -0.027 0.000 2.433 121 I HA 0.467 4.638 4.170 0.000 0.000 0.292 121 I C -0.467 175.627 176.117 -0.038 0.000 1.001 121 I CA -0.833 60.447 61.300 -0.032 0.000 1.119 121 I CB 1.781 39.783 38.000 0.003 0.000 1.289 121 I HN 0.438 nan 8.210 nan 0.000 0.438 122 M N 7.682 127.229 119.600 -0.088 0.000 2.181 122 M HA 0.457 4.937 4.480 0.000 0.000 0.323 122 M C -1.749 174.517 176.300 -0.057 0.000 1.004 122 M CA -0.702 54.542 55.300 -0.094 0.000 0.941 122 M CB 1.465 33.944 32.600 -0.201 0.000 1.579 122 M HN 0.475 nan 8.290 nan 0.000 0.427 123 L N 6.938 128.203 121.223 0.069 0.000 2.276 123 L HA 0.748 5.088 4.340 0.000 0.000 0.286 123 L C -1.514 175.416 176.870 0.099 0.000 1.061 123 L CA -0.166 54.794 54.840 0.201 0.000 0.807 123 L CB 1.124 43.435 42.059 0.420 0.000 1.177 123 L HN 0.584 nan 8.230 nan 0.000 0.429 124 V N 4.766 124.696 119.914 0.026 0.000 2.444 124 V HA 0.586 4.706 4.120 0.000 0.000 0.294 124 V C 0.580 176.414 176.094 -0.433 0.000 1.022 124 V CA -0.478 61.681 62.300 -0.234 0.000 0.850 124 V CB 1.397 33.096 31.823 -0.207 0.000 0.992 124 V HN 0.907 nan 8.190 nan 0.000 0.426 125 G N 3.737 112.139 108.800 -0.663 0.000 2.457 125 G HA2 0.264 4.224 3.960 0.000 0.000 0.316 125 G HA3 0.264 4.224 3.960 0.000 0.000 0.316 125 G C -0.249 174.344 174.900 -0.511 0.000 1.030 125 G CA -0.310 44.144 45.100 -1.077 0.000 1.073 125 G HN 0.651 nan 8.290 nan 0.000 0.430 126 N N 1.756 120.211 118.700 -0.408 0.000 2.482 126 N HA 0.270 5.011 4.740 0.000 0.000 0.279 126 N C 0.022 175.468 175.510 -0.107 0.000 1.182 126 N CA -0.530 52.413 53.050 -0.178 0.000 0.969 126 N CB 0.594 39.022 38.487 -0.097 0.000 1.201 126 N HN 0.455 nan 8.380 nan 0.000 0.523 127 K N -0.313 120.053 120.400 -0.056 0.000 3.330 127 K HA -0.110 4.210 4.320 0.000 0.000 0.284 127 K C 0.763 177.343 176.600 -0.034 0.000 1.264 127 K CA 0.768 57.032 56.287 -0.039 0.000 0.832 127 K CB -2.225 30.265 32.500 -0.017 0.000 1.394 127 K HN 0.861 nan 8.250 nan 0.000 0.516 128 T N -1.630 112.909 114.554 -0.024 0.000 3.072 128 T HA -0.136 4.214 4.350 0.000 0.000 0.266 128 T C 1.465 176.136 174.700 -0.048 0.000 1.127 128 T CA 1.293 63.380 62.100 -0.022 0.000 1.107 128 T CB -0.201 68.671 68.868 0.007 0.000 0.910 128 T HN 0.416 nan 8.240 nan 0.000 0.513 129 D N 1.966 122.332 120.400 -0.058 0.000 2.263 129 D HA -0.120 4.520 4.640 0.000 0.000 0.208 129 D C 1.122 177.389 176.300 -0.054 0.000 0.971 129 D CA 0.548 54.505 54.000 -0.073 0.000 0.867 129 D CB -0.398 40.345 40.800 -0.096 0.000 0.929 129 D HN 0.443 nan 8.370 nan 0.000 0.492 130 L N 1.079 122.278 121.223 -0.040 0.000 2.727 130 L HA 0.320 4.660 4.340 0.000 0.000 0.237 130 L C 1.875 178.734 176.870 -0.019 0.000 1.370 130 L CA -0.519 54.307 54.840 -0.023 0.000 1.248 130 L CB 0.282 42.335 42.059 -0.011 0.000 1.556 130 L HN -0.038 nan 8.230 nan 0.000 0.420 131 A N 0.918 123.722 122.820 -0.028 0.000 1.933 131 A HA -0.206 4.114 4.320 0.000 0.000 0.218 131 A C 1.992 179.568 177.584 -0.014 0.000 1.175 131 A CA 1.756 53.778 52.037 -0.025 0.000 0.628 131 A CB -0.211 18.766 19.000 -0.037 0.000 0.814 131 A HN 0.709 nan 8.150 nan 0.000 0.444 132 D N -0.696 119.696 120.400 -0.013 0.000 2.348 132 D HA -0.095 4.545 4.640 0.000 0.000 0.216 132 D C 0.930 177.229 176.300 -0.001 0.000 0.970 132 D CA 0.789 54.785 54.000 -0.007 0.000 0.889 132 D CB -0.160 40.636 40.800 -0.007 0.000 0.912 132 D HN 0.278 nan 8.370 nan 0.000 0.524 133 K N 0.358 120.759 120.400 0.002 0.000 2.414 133 K HA 0.121 4.442 4.320 0.000 0.000 0.204 133 K C 0.561 177.170 176.600 0.015 0.000 1.026 133 K CA -0.498 55.794 56.287 0.009 0.000 1.108 133 K CB 1.036 33.542 32.500 0.011 0.000 0.855 133 K HN 0.142 nan 8.250 nan 0.000 0.517 134 R N 1.581 122.087 120.500 0.010 0.000 2.570 134 R HA -0.020 4.320 4.340 0.000 0.000 0.277 134 R C 0.416 176.726 176.300 0.017 0.000 1.039 134 R CA 0.776 56.885 56.100 0.014 0.000 1.065 134 R CB 0.438 30.742 30.300 0.006 0.000 0.964 134 R HN 0.155 nan 8.270 nan 0.000 0.428 135 Q N 2.204 122.020 119.800 0.026 0.000 2.185 135 Q HA 0.184 4.524 4.340 0.000 0.000 0.234 135 Q C -0.798 175.203 176.000 0.001 0.000 0.819 135 Q CA -0.060 55.758 55.803 0.025 0.000 0.961 135 Q CB 1.723 30.490 28.738 0.048 0.000 1.140 135 Q HN 0.326 nan 8.270 nan 0.000 0.492 136 V N 1.966 121.863 119.914 -0.028 0.000 2.482 136 V HA 0.227 4.347 4.120 0.000 0.000 0.295 136 V C -0.035 175.992 176.094 -0.112 0.000 1.026 136 V CA -0.872 61.340 62.300 -0.146 0.000 0.856 136 V CB 1.701 33.341 31.823 -0.305 0.000 1.001 136 V HN 0.242 nan 8.190 nan 0.000 0.424 137 S N 4.498 120.129 115.700 -0.115 0.000 2.585 137 S HA 0.327 4.797 4.470 0.000 0.000 0.273 137 S C 1.284 175.857 174.600 -0.046 0.000 1.339 137 S CA -0.219 57.946 58.200 -0.058 0.000 1.028 137 S CB 0.963 64.136 63.200 -0.044 0.000 0.906 137 S HN 0.722 nan 8.310 nan 0.000 0.528 138 I N 1.045 121.633 120.570 0.029 0.000 2.194 138 I HA -0.232 3.938 4.170 0.000 0.000 0.246 138 I C 2.146 178.265 176.117 0.002 0.000 1.093 138 I CA 1.863 63.227 61.300 0.106 0.000 1.355 138 I CB -0.227 37.862 38.000 0.149 0.000 1.046 138 I HN 0.789 nan 8.210 nan 0.000 0.413 139 E N 0.893 121.077 120.200 -0.026 0.000 2.058 139 E HA -0.269 4.081 4.350 0.000 0.000 0.194 139 E C 2.032 178.563 176.600 -0.114 0.000 0.997 139 E CA 1.724 58.088 56.400 -0.060 0.000 0.801 139 E CB -0.242 29.439 29.700 -0.032 0.000 0.746 139 E HN 0.574 nan 8.360 nan 0.000 0.450 140 E N -0.233 119.896 120.200 -0.117 0.000 2.085 140 E HA -0.162 4.188 4.350 0.000 0.000 0.194 140 E C 2.209 178.725 176.600 -0.140 0.000 0.994 140 E CA 1.017 57.353 56.400 -0.106 0.000 0.801 140 E CB -0.353 29.251 29.700 -0.160 0.000 0.743 140 E HN 0.387 nan 8.360 nan 0.000 0.453 141 G N 1.434 110.040 108.800 -0.324 0.000 2.459 141 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 141 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 141 G C 1.297 175.614 174.900 -0.971 0.000 1.183 141 G CA 0.878 45.703 45.100 -0.458 0.000 0.776 141 G HN 0.225 nan 8.290 nan 0.000 0.552 142 E N -0.163 119.430 120.200 -1.012 0.000 2.085 142 E HA -0.164 4.186 4.350 0.000 0.000 0.194 142 E C 2.500 178.920 176.600 -0.300 0.000 0.994 142 E CA 0.901 56.898 56.400 -0.672 0.000 0.801 142 E CB -0.163 29.367 29.700 -0.283 0.000 0.743 142 E HN 0.401 nan 8.360 nan 0.000 0.453 143 R N 1.541 121.927 120.500 -0.191 0.000 2.081 143 R HA -0.174 4.166 4.340 0.000 0.000 0.235 143 R C 2.256 178.521 176.300 -0.058 0.000 1.131 143 R CA 1.675 57.724 56.100 -0.085 0.000 0.960 143 R CB -0.052 30.221 30.300 -0.044 0.000 0.856 143 R HN -0.020 nan 8.270 nan 0.000 0.436 144 K N -0.104 120.275 120.400 -0.035 0.000 2.057 144 K HA -0.098 4.223 4.320 0.000 0.000 0.207 144 K C 1.934 178.520 176.600 -0.023 0.000 1.049 144 K CA 1.379 57.657 56.287 -0.014 0.000 0.931 144 K CB -0.153 32.367 32.500 0.032 0.000 0.714 144 K HN 0.260 nan 8.250 nan 0.000 0.440 145 A N 1.326 124.122 122.820 -0.041 0.000 1.933 145 A HA -0.196 4.124 4.320 0.000 0.000 0.218 145 A C 2.000 179.592 177.584 0.014 0.000 1.175 145 A CA 1.875 53.927 52.037 0.025 0.000 0.628 145 A CB -0.426 18.617 19.000 0.071 0.000 0.814 145 A HN 0.355 nan 8.150 nan 0.000 0.444 146 K N 0.236 120.624 120.400 -0.019 0.000 2.002 146 K HA -0.191 4.129 4.320 0.000 0.000 0.209 146 K C 2.059 178.656 176.600 -0.006 0.000 1.048 146 K CA 1.870 58.152 56.287 -0.007 0.000 0.930 146 K CB -0.281 32.207 32.500 -0.019 0.000 0.714 146 K HN 0.576 nan 8.250 nan 0.000 0.438 147 E N 0.165 120.356 120.200 -0.015 0.000 2.118 147 E HA -0.184 4.166 4.350 0.000 0.000 0.195 147 E C 1.527 178.120 176.600 -0.012 0.000 0.992 147 E CA 1.251 57.642 56.400 -0.016 0.000 0.804 147 E CB -0.013 29.672 29.700 -0.024 0.000 0.741 147 E HN 0.405 nan 8.360 nan 0.000 0.458 148 L N 0.605 121.824 121.223 -0.007 0.000 2.592 148 L HA 0.087 4.427 4.340 0.000 0.000 0.227 148 L C -0.111 176.766 176.870 0.011 0.000 1.127 148 L CA -0.209 54.631 54.840 -0.001 0.000 0.884 148 L CB -0.123 41.936 42.059 0.000 0.000 1.065 148 L HN 0.087 nan 8.230 nan 0.000 0.457 149 N N 0.792 119.501 118.700 0.014 0.000 2.708 149 N HA -0.134 4.607 4.740 0.000 0.000 0.255 149 N C -0.634 174.893 175.510 0.027 0.000 1.046 149 N CA 1.031 54.092 53.050 0.019 0.000 0.715 149 N CB -1.434 37.060 38.487 0.011 0.000 0.895 149 N HN 0.302 nan 8.380 nan 0.000 0.545 150 V N -3.383 116.558 119.914 0.044 0.000 3.078 150 V HA 0.651 4.771 4.120 0.000 0.000 0.311 150 V C 0.737 176.881 176.094 0.084 0.000 1.138 150 V CA -1.302 61.031 62.300 0.055 0.000 1.007 150 V CB 2.275 34.137 31.823 0.066 0.000 1.045 150 V HN 0.110 nan 8.190 nan 0.000 0.432 151 M N 2.422 122.064 119.600 0.071 0.000 2.157 151 M HA 0.529 5.009 4.480 0.000 0.000 0.304 151 M C -0.747 175.665 176.300 0.187 0.000 1.171 151 M CA 0.372 55.725 55.300 0.089 0.000 1.157 151 M CB 0.533 33.145 32.600 0.021 0.000 1.403 151 M HN 0.775 nan 8.290 nan 0.000 0.473 152 F N 1.338 121.294 119.950 0.010 0.000 2.608 152 F HA 0.783 5.310 4.527 0.000 0.000 0.309 152 F C -1.700 174.104 175.800 0.007 0.000 1.103 152 F CA -0.922 57.097 58.000 0.033 0.000 0.954 152 F CB 1.251 40.292 39.000 0.069 0.000 1.267 152 F HN 0.524 nan 8.300 nan 0.000 0.444 153 I N 3.742 123.671 120.570 -1.068 0.000 2.908 153 I HA 0.326 4.496 4.170 0.000 0.000 0.300 153 I C -1.601 173.936 176.117 -0.968 0.000 1.385 153 I CA -0.394 60.416 61.300 -0.817 0.000 1.004 153 I CB 2.306 40.060 38.000 -0.410 0.000 1.309 153 I HN 0.625 nan 8.210 nan 0.000 0.449 154 E N 3.403 123.272 120.200 -0.552 0.000 2.191 154 E HA 0.567 4.917 4.350 0.000 0.000 0.274 154 E C -1.158 175.328 176.600 -0.191 0.000 0.948 154 E CA -0.557 55.659 56.400 -0.306 0.000 0.802 154 E CB 2.266 31.934 29.700 -0.053 0.000 1.137 154 E HN 0.631 nan 8.360 nan 0.000 0.397 155 T N -1.511 112.963 114.554 -0.132 0.000 2.865 155 T HA 0.514 4.865 4.350 0.000 0.000 0.294 155 T C -0.554 174.179 174.700 0.055 0.000 1.119 155 T CA -0.922 61.123 62.100 -0.092 0.000 1.007 155 T CB 1.761 70.552 68.868 -0.128 0.000 1.225 155 T HN 0.216 nan 8.240 nan 0.000 0.515 156 S N -0.361 115.396 115.700 0.096 0.000 2.774 156 S HA 0.587 5.057 4.470 0.000 0.000 0.297 156 S C 1.148 175.732 174.600 -0.026 0.000 1.143 156 S CA -0.172 58.043 58.200 0.026 0.000 1.090 156 S CB 0.460 63.683 63.200 0.038 0.000 1.019 156 S HN 1.103 nan 8.310 nan 0.000 0.482 157 A N 4.974 127.770 122.820 -0.040 0.000 1.972 157 A HA -0.049 4.271 4.320 0.000 0.000 0.219 157 A C 1.991 179.437 177.584 -0.229 0.000 1.169 157 A CA 1.757 53.790 52.037 -0.006 0.000 0.635 157 A CB -0.445 18.637 19.000 0.136 0.000 0.810 157 A HN 0.817 nan 8.150 nan 0.000 0.446 158 K N -0.292 119.739 120.400 -0.614 0.000 2.001 158 K HA -0.025 4.295 4.320 0.000 0.000 0.208 158 K C 1.902 178.202 176.600 -0.500 0.000 1.048 158 K CA 1.329 56.875 56.287 -1.236 0.000 0.932 158 K CB -0.304 31.550 32.500 -1.076 0.000 0.715 158 K HN 0.333 nan 8.250 nan 0.000 0.437 159 A N -0.010 122.660 122.820 -0.250 0.000 2.169 159 A HA 0.210 4.530 4.320 0.000 0.000 0.212 159 A C 1.157 178.731 177.584 -0.017 0.000 1.153 159 A CA 0.729 52.706 52.037 -0.100 0.000 0.756 159 A CB -0.346 18.619 19.000 -0.057 0.000 0.813 159 A HN 0.579 nan 8.150 nan 0.000 0.471 160 G N -1.496 107.300 108.800 -0.006 0.000 2.272 160 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 160 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 160 G C -0.184 174.774 174.900 0.096 0.000 1.067 160 G CA 0.418 45.546 45.100 0.047 0.000 0.902 160 G HN 1.066 nan 8.290 nan 0.000 0.500 161 Y N 0.290 120.573 120.300 -0.028 0.000 2.335 161 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 161 Y C 0.989 176.880 175.900 -0.015 0.000 0.987 161 Y CA -0.522 57.564 58.100 -0.023 0.000 1.140 161 Y CB 0.548 38.983 38.460 -0.042 0.000 1.173 161 Y HN 0.400 nan 8.280 nan 0.000 0.486 162 N N 2.266 120.581 118.700 -0.642 0.000 2.936 162 N HA -0.279 4.461 4.740 0.000 0.000 0.236 162 N C 0.541 175.903 175.510 -0.247 0.000 0.930 162 N CA 0.767 53.448 53.050 -0.614 0.000 0.966 162 N CB -0.735 37.147 38.487 -1.008 0.000 1.090 162 N HN 0.465 nan 8.380 nan 0.000 0.592 163 V N 0.375 120.236 119.914 -0.088 0.000 2.379 163 V HA -0.191 3.929 4.120 0.000 0.000 0.245 163 V C 2.195 178.399 176.094 0.183 0.000 1.044 163 V CA 1.834 64.184 62.300 0.084 0.000 1.036 163 V CB -0.265 31.654 31.823 0.160 0.000 0.664 163 V HN 0.281 nan 8.190 nan 0.000 0.453 164 K N -0.160 120.332 120.400 0.154 0.000 2.097 164 K HA -0.263 4.057 4.320 0.000 0.000 0.206 164 K C 2.302 178.965 176.600 0.104 0.000 1.049 164 K CA 1.764 58.172 56.287 0.201 0.000 0.933 164 K CB -0.158 32.434 32.500 0.153 0.000 0.717 164 K HN 0.358 nan 8.250 nan 0.000 0.442 165 Q N 1.399 121.205 119.800 0.011 0.000 2.119 165 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 165 Q C 1.880 177.842 176.000 -0.064 0.000 0.972 165 Q CA 1.066 56.847 55.803 -0.036 0.000 0.847 165 Q CB -0.217 28.461 28.738 -0.099 0.000 0.903 165 Q HN 0.304 nan 8.270 nan 0.000 0.433 166 L N -0.631 120.535 121.223 -0.096 0.000 1.976 166 L HA -0.255 4.085 4.340 0.000 0.000 0.223 166 L C 1.841 178.573 176.870 -0.230 0.000 1.081 166 L CA 1.894 56.620 54.840 -0.190 0.000 0.784 166 L CB -0.331 41.592 42.059 -0.226 0.000 0.896 166 L HN 0.316 nan 8.230 nan 0.000 0.438 167 F N -0.446 119.316 119.950 -0.314 0.000 2.259 167 F HA -0.114 4.413 4.527 0.000 0.000 0.298 167 F C 2.670 178.347 175.800 -0.205 0.000 1.088 167 F CA 1.066 58.823 58.000 -0.404 0.000 1.358 167 F CB -0.370 37.992 39.000 -1.062 0.000 1.040 167 F HN -0.022 nan 8.300 nan 0.000 0.505 168 R N 0.118 120.646 120.500 0.046 0.000 2.083 168 R HA -0.144 4.196 4.340 0.000 0.000 0.237 168 R C 2.279 178.598 176.300 0.032 0.000 1.137 168 R CA 1.532 57.662 56.100 0.050 0.000 0.951 168 R CB -0.430 29.899 30.300 0.049 0.000 0.851 168 R HN 0.254 nan 8.270 nan 0.000 0.434 169 R N 0.082 120.577 120.500 -0.008 0.000 2.115 169 R HA -0.064 4.276 4.340 0.000 0.000 0.230 169 R C 2.312 178.608 176.300 -0.008 0.000 1.111 169 R CA 0.957 57.049 56.100 -0.013 0.000 0.976 169 R CB -0.248 30.026 30.300 -0.044 0.000 0.870 169 R HN 0.067 nan 8.270 nan 0.000 0.445 170 V N 0.915 120.810 119.914 -0.032 0.000 2.270 170 V HA -0.234 3.886 4.120 0.000 0.000 0.245 170 V C 2.409 178.576 176.094 0.121 0.000 1.043 170 V CA 2.021 64.316 62.300 -0.010 0.000 1.014 170 V CB -0.646 31.118 31.823 -0.098 0.000 0.645 170 V HN 0.403 nan 8.190 nan 0.000 0.447 171 A N -0.200 122.744 122.820 0.207 0.000 1.986 171 A HA -0.177 4.144 4.320 0.000 0.000 0.220 171 A C 2.324 180.054 177.584 0.244 0.000 1.171 171 A CA 2.203 54.463 52.037 0.373 0.000 0.640 171 A CB -0.691 18.411 19.000 0.171 0.000 0.811 171 A HN 0.619 nan 8.150 nan 0.000 0.451 172 A N -0.629 122.268 122.820 0.128 0.000 2.014 172 A HA 0.322 4.643 4.320 0.000 0.000 0.218 172 A C 2.272 179.894 177.584 0.064 0.000 1.163 172 A CA 1.511 53.601 52.037 0.088 0.000 0.652 172 A CB -0.627 18.407 19.000 0.056 0.000 0.808 172 A HN 1.032 nan 8.150 nan 0.000 0.449 173 A N -0.838 122.012 122.820 0.049 0.000 2.208 173 A HA 0.368 4.688 4.320 0.000 0.000 0.209 173 A C 1.073 178.654 177.584 -0.005 0.000 1.161 173 A CA 0.051 52.099 52.037 0.017 0.000 0.782 173 A CB -0.242 18.759 19.000 0.001 0.000 0.816 173 A HN 0.359 nan 8.150 nan 0.000 0.477 174 L N 0.000 121.220 121.223 -0.005 0.000 2.949 174 L HA 0.000 4.340 4.340 0.000 0.000 0.249 174 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 174 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502