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 2oje_1_E DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FXFDFDGDEI FHVDXAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IXTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.047 0.000 0.988 2 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 3 E N 2.539 122.704 120.200 -0.059 0.000 2.301 3 E HA 0.130 4.480 4.350 0.001 0.000 0.275 3 E C -0.162 176.357 176.600 -0.135 0.000 1.030 3 E CA -0.252 56.102 56.400 -0.078 0.000 0.852 3 E CB 1.086 30.745 29.700 -0.068 0.000 1.060 3 E HN 0.611 nan 8.360 nan 0.000 0.401 4 E N 2.538 122.626 120.200 -0.187 0.000 2.290 4 E HA 0.085 4.435 4.350 0.001 0.000 0.199 4 E C -0.124 176.024 176.600 -0.754 0.000 0.912 4 E CA 0.142 56.291 56.400 -0.418 0.000 0.924 4 E CB 0.529 30.002 29.700 -0.378 0.000 0.901 4 E HN 0.484 nan 8.360 nan 0.000 0.487 5 H N -0.771 118.255 119.070 -0.074 0.000 3.016 5 H HA 0.450 5.006 4.556 0.000 0.000 0.362 5 H C -1.086 174.138 175.328 -0.173 0.000 1.233 5 H CA -0.698 55.246 56.048 -0.173 0.000 1.124 5 H CB 2.094 31.789 29.762 -0.111 0.000 1.850 5 H HN -0.204 nan 8.280 nan 0.000 0.549 6 V N 2.811 122.639 119.914 -0.145 0.000 2.612 6 V HA 0.348 4.468 4.120 0.001 0.000 0.301 6 V C -0.145 175.864 176.094 -0.141 0.000 1.059 6 V CA -0.576 61.655 62.300 -0.115 0.000 0.886 6 V CB 2.072 33.825 31.823 -0.116 0.000 1.007 6 V HN 0.508 nan 8.190 nan 0.000 0.426 7 I N 5.635 126.188 120.570 -0.029 0.000 2.362 7 I HA 0.540 4.710 4.170 0.001 0.000 0.289 7 I C -0.719 175.348 176.117 -0.082 0.000 0.994 7 I CA -0.361 60.958 61.300 0.031 0.000 1.158 7 I CB 1.690 39.792 38.000 0.171 0.000 1.315 7 I HN 0.458 nan 8.210 nan 0.000 0.451 8 I N 5.935 126.406 120.570 -0.165 0.000 2.433 8 I HA 0.281 4.451 4.170 0.001 0.000 0.292 8 I C -0.156 175.619 176.117 -0.569 0.000 1.001 8 I CA -0.538 60.593 61.300 -0.281 0.000 1.119 8 I CB 1.850 39.732 38.000 -0.196 0.000 1.289 8 I HN 0.570 nan 8.210 nan 0.000 0.438 9 Q N 5.871 125.246 119.800 -0.708 0.000 2.368 9 Q HA 0.684 5.025 4.340 0.001 0.000 0.256 9 Q C -1.260 174.368 176.000 -0.621 0.000 0.980 9 Q CA -0.605 54.551 55.803 -1.078 0.000 0.887 9 Q CB 1.456 29.571 28.738 -1.038 0.000 1.221 9 Q HN 0.806 nan 8.270 nan 0.000 0.458 10 A N 4.680 127.170 122.820 -0.549 0.000 2.355 10 A HA 0.650 4.970 4.320 0.001 0.000 0.317 10 A C -1.174 176.230 177.584 -0.299 0.000 1.094 10 A CA -0.661 51.189 52.037 -0.311 0.000 0.764 10 A CB 1.067 19.973 19.000 -0.156 0.000 1.230 10 A HN 0.851 nan 8.150 nan 0.000 0.448 11 E N 0.884 120.985 120.200 -0.165 0.000 2.383 11 E HA 0.780 5.131 4.350 0.001 0.000 0.275 11 E C -1.308 175.358 176.600 0.109 0.000 0.918 11 E CA -0.709 55.631 56.400 -0.100 0.000 0.764 11 E CB 2.172 31.819 29.700 -0.088 0.000 1.252 11 E HN 0.809 nan 8.360 nan 0.000 0.449 12 F N -0.575 119.442 119.950 0.112 0.000 2.668 12 F HA 0.700 5.227 4.527 0.001 0.000 0.309 12 F C -2.158 173.742 175.800 0.168 0.000 1.117 12 F CA -1.437 56.637 58.000 0.123 0.000 0.951 12 F CB 1.328 40.400 39.000 0.121 0.000 1.323 12 F HN 0.526 nan 8.300 nan 0.000 0.451 13 Y N 2.630 123.207 120.300 0.462 0.000 2.386 13 Y HA 0.710 5.260 4.550 0.001 0.000 0.334 13 Y C -1.999 174.048 175.900 0.244 0.000 1.002 13 Y CA -1.241 57.048 58.100 0.316 0.000 1.068 13 Y CB 1.968 40.523 38.460 0.157 0.000 1.203 13 Y HN 0.950 nan 8.280 nan 0.000 0.443 14 L N 6.645 127.728 121.223 -0.234 0.000 2.333 14 L HA 0.609 4.949 4.340 0.001 0.000 0.280 14 L C -1.496 175.269 176.870 -0.175 0.000 1.004 14 L CA -0.239 54.508 54.840 -0.155 0.000 0.820 14 L CB 1.100 43.057 42.059 -0.170 0.000 1.247 14 L HN 0.632 nan 8.230 nan 0.000 0.416 15 N N 5.003 123.682 118.700 -0.036 0.000 2.430 15 N HA 0.548 5.288 4.740 0.001 0.000 0.298 15 N C -2.047 173.445 175.510 -0.029 0.000 1.130 15 N CA -1.241 51.812 53.050 0.006 0.000 0.894 15 N CB 1.806 40.337 38.487 0.075 0.000 1.209 15 N HN 0.508 nan 8.380 nan 0.000 0.503 16 P HA 0.147 nan 4.420 nan 0.000 0.255 16 P C -0.396 176.913 177.300 0.015 0.000 1.248 16 P CA 0.327 63.432 63.100 0.009 0.000 0.807 16 P CB 0.440 32.138 31.700 -0.002 0.000 1.150 17 D N 0.915 121.315 120.400 0.001 0.000 2.182 17 D HA -0.145 4.496 4.640 0.001 0.000 0.201 17 D C 0.565 176.855 176.300 -0.017 0.000 0.986 17 D CA 0.784 54.795 54.000 0.017 0.000 0.847 17 D CB -0.390 40.436 40.800 0.043 0.000 0.942 17 D HN 0.201 nan 8.370 nan 0.000 0.467 18 Q N -0.823 118.920 119.800 -0.094 0.000 2.470 18 Q HA -0.141 4.199 4.340 0.001 0.000 0.294 18 Q C -0.927 174.943 176.000 -0.217 0.000 1.356 18 Q CA 0.245 55.976 55.803 -0.120 0.000 0.805 18 Q CB -2.177 26.622 28.738 0.102 0.000 1.157 18 Q HN 0.197 nan 8.270 nan 0.000 0.431 19 S N -0.302 115.176 115.700 -0.369 0.000 2.473 19 S HA 0.808 5.278 4.470 0.001 0.000 0.307 19 S C 0.339 174.806 174.600 -0.222 0.000 1.094 19 S CA -0.148 57.956 58.200 -0.160 0.000 1.070 19 S CB 2.048 65.256 63.200 0.015 0.000 1.019 19 S HN 0.465 nan 8.310 nan 0.000 0.480 20 G N 0.850 109.604 108.800 -0.077 0.000 2.714 20 G HA2 0.746 4.707 3.960 0.001 0.000 0.292 20 G HA3 0.746 4.707 3.960 0.001 0.000 0.292 20 G C -1.555 173.150 174.900 -0.325 0.000 1.308 20 G CA -0.584 44.469 45.100 -0.078 0.000 0.964 20 G HN 0.591 nan 8.290 nan 0.000 0.484 21 E N -0.976 118.904 120.200 -0.534 0.000 2.354 21 E HA 0.514 4.864 4.350 0.001 0.000 0.283 21 E C -2.069 174.449 176.600 -0.136 0.000 0.938 21 E CA -0.633 55.500 56.400 -0.445 0.000 0.777 21 E CB 2.447 31.574 29.700 -0.955 0.000 1.222 21 E HN 0.300 nan 8.360 nan 0.000 0.423 25 D N 2.495 122.830 120.400 -0.108 0.000 2.502 25 D HA 0.500 5.140 4.640 0.001 0.000 0.249 25 D C -1.727 174.638 176.300 0.109 0.000 1.092 25 D CA -0.130 53.878 54.000 0.013 0.000 0.839 25 D CB 1.367 42.138 40.800 -0.048 0.000 1.264 25 D HN 0.304 nan 8.370 nan 0.000 0.511 26 F N 3.366 123.335 119.950 0.032 0.000 2.445 26 F HA 0.288 4.815 4.527 0.000 0.000 0.348 26 F C -0.190 175.648 175.800 0.062 0.000 1.125 26 F CA -0.722 57.303 58.000 0.041 0.000 0.983 26 F CB 0.885 39.902 39.000 0.028 0.000 1.198 26 F HN 0.296 nan 8.300 nan 0.000 0.436 27 D N 4.595 124.684 120.400 -0.518 0.000 2.751 27 D HA -0.184 4.457 4.640 0.001 0.000 0.233 27 D C 1.167 177.431 176.300 -0.059 0.000 1.149 27 D CA 1.941 55.736 54.000 -0.341 0.000 0.682 27 D CB -1.078 39.450 40.800 -0.453 0.000 1.068 27 D HN 1.198 nan 8.370 nan 0.000 0.429 28 G N -1.315 107.483 108.800 -0.003 0.000 2.279 28 G HA2 -0.253 3.708 3.960 0.001 0.000 0.223 28 G HA3 -0.253 3.708 3.960 0.001 0.000 0.223 28 G C -0.098 174.876 174.900 0.123 0.000 1.015 28 G CA 0.153 45.295 45.100 0.070 0.000 0.621 28 G HN 0.443 nan 8.290 nan 0.000 0.506 29 D N 1.158 121.652 120.400 0.157 0.000 2.193 29 D HA 0.417 5.057 4.640 0.001 0.000 0.249 29 D C 0.110 176.534 176.300 0.206 0.000 1.034 29 D CA -0.324 53.781 54.000 0.175 0.000 0.902 29 D CB 1.666 42.590 40.800 0.207 0.000 1.182 29 D HN 0.471 nan 8.370 nan 0.000 0.436 30 E N 1.923 122.236 120.200 0.188 0.000 2.316 30 E HA 0.071 4.421 4.350 0.001 0.000 0.275 30 E C 0.577 177.356 176.600 0.299 0.000 1.029 30 E CA -0.286 56.230 56.400 0.194 0.000 0.871 30 E CB 0.767 30.576 29.700 0.181 0.000 1.022 30 E HN 0.414 nan 8.360 nan 0.000 0.418 31 I N 4.439 125.162 120.570 0.255 0.000 2.429 31 I HA 0.066 4.236 4.170 0.001 0.000 0.247 31 I C 0.503 176.963 176.117 0.572 0.000 1.099 31 I CA 0.510 62.056 61.300 0.410 0.000 1.422 31 I CB 0.009 38.187 38.000 0.298 0.000 1.112 31 I HN 0.491 nan 8.210 nan 0.000 0.430 32 F N -0.415 119.630 119.950 0.158 0.000 2.926 32 F HA 0.513 5.041 4.527 0.000 0.000 0.321 32 F C -0.964 174.844 175.800 0.014 0.000 1.168 32 F CA -1.198 56.740 58.000 -0.103 0.000 0.890 32 F CB 0.868 39.420 39.000 -0.748 0.000 1.357 32 F HN -0.003 nan 8.300 nan 0.000 0.468 33 H N -1.094 118.095 119.070 0.198 0.000 3.014 33 H HA 0.727 5.284 4.556 0.001 0.000 0.337 33 H C -2.295 173.196 175.328 0.271 0.000 1.320 33 H CA -1.097 55.062 56.048 0.185 0.000 1.128 33 H CB 1.425 31.242 29.762 0.092 0.000 1.862 33 H HN 0.715 nan 8.280 nan 0.000 0.536 34 V N 2.437 122.594 119.914 0.406 0.000 2.370 34 V HA 0.079 4.199 4.120 0.001 0.000 0.283 34 V C 0.616 176.878 176.094 0.280 0.000 1.023 34 V CA -0.434 62.011 62.300 0.242 0.000 0.857 34 V CB 1.049 32.999 31.823 0.211 0.000 0.985 34 V HN 0.780 nan 8.190 nan 0.000 0.443 38 K N 0.613 121.042 120.400 0.048 0.000 2.400 38 K HA 0.170 4.490 4.320 0.001 0.000 0.194 38 K C 0.188 176.799 176.600 0.018 0.000 1.033 38 K CA 0.553 56.859 56.287 0.031 0.000 1.021 38 K CB 0.322 32.841 32.500 0.032 0.000 0.808 38 K HN 0.372 nan 8.250 nan 0.000 0.505 39 K N 2.129 122.544 120.400 0.024 0.000 3.653 39 K HA -0.192 4.128 4.320 0.001 0.000 0.275 39 K C -1.588 175.000 176.600 -0.020 0.000 0.962 39 K CA 1.002 57.290 56.287 0.003 0.000 0.773 39 K CB -1.362 31.131 32.500 -0.011 0.000 1.463 39 K HN 0.595 nan 8.250 nan 0.000 0.450 40 E N -0.439 119.754 120.200 -0.012 0.000 2.363 40 E HA 0.275 4.625 4.350 0.001 0.000 0.281 40 E C -1.017 175.547 176.600 -0.059 0.000 0.953 40 E CA -1.117 55.261 56.400 -0.038 0.000 0.778 40 E CB 1.008 30.694 29.700 -0.025 0.000 1.220 40 E HN 0.045 nan 8.360 nan 0.000 0.431 41 T N 1.547 116.039 114.554 -0.103 0.000 2.888 41 T HA 0.274 4.624 4.350 0.001 0.000 0.301 41 T C -0.260 174.245 174.700 -0.324 0.000 1.001 41 T CA -0.314 61.645 62.100 -0.236 0.000 1.147 41 T CB 0.743 69.381 68.868 -0.383 0.000 0.931 41 T HN 0.449 nan 8.240 nan 0.000 0.541 42 V N 4.670 124.304 119.914 -0.467 0.000 2.483 42 V HA 0.652 4.772 4.120 0.001 0.000 0.297 42 V C -1.482 174.363 176.094 -0.415 0.000 1.027 42 V CA -1.165 60.908 62.300 -0.377 0.000 0.855 42 V CB 0.902 32.523 31.823 -0.336 0.000 0.995 42 V HN 0.895 nan 8.190 nan 0.000 0.424 43 W N 4.573 125.897 121.300 0.039 0.000 2.251 43 W HA 0.627 5.288 4.660 0.000 0.000 0.329 43 W C 1.406 177.994 176.519 0.116 0.000 1.234 43 W CA -0.565 56.886 57.345 0.176 0.000 1.228 43 W CB 0.978 30.543 29.460 0.176 0.000 1.135 43 W HN 0.655 nan 8.180 nan 0.000 0.576 44 R N 1.129 121.869 120.500 0.401 0.000 2.189 44 R HA 0.138 4.478 4.340 0.001 0.000 0.223 44 R C -0.315 175.945 176.300 -0.065 0.000 1.092 44 R CA 1.111 57.321 56.100 0.184 0.000 0.989 44 R CB -0.329 30.122 30.300 0.252 0.000 0.876 44 R HN 0.516 nan 8.270 nan 0.000 0.457 45 L N 0.194 121.251 121.223 -0.278 0.000 2.482 45 L HA 0.279 4.619 4.340 0.001 0.000 0.269 45 L C 0.538 177.217 176.870 -0.317 0.000 0.967 45 L CA -0.723 53.817 54.840 -0.500 0.000 0.851 45 L CB 2.323 43.757 42.059 -1.042 0.000 1.242 45 L HN 0.068 nan 8.230 nan 0.000 0.404 46 E N 1.664 121.772 120.200 -0.153 0.000 2.136 46 E HA -0.317 4.033 4.350 0.001 0.000 0.202 46 E C 1.178 177.674 176.600 -0.173 0.000 1.019 46 E CA 2.360 58.698 56.400 -0.102 0.000 0.819 46 E CB 0.071 29.715 29.700 -0.093 0.000 0.739 46 E HN 0.753 nan 8.360 nan 0.000 0.458 47 E N 0.672 120.770 120.200 -0.170 0.000 2.097 47 E HA -0.220 4.131 4.350 0.001 0.000 0.196 47 E C 1.985 178.585 176.600 -0.000 0.000 1.000 47 E CA 1.272 57.623 56.400 -0.082 0.000 0.804 47 E CB -0.650 29.089 29.700 0.065 0.000 0.740 47 E HN 0.384 nan 8.360 nan 0.000 0.454 48 F N 1.352 121.240 119.950 -0.102 0.000 2.154 48 F HA -0.166 4.361 4.527 0.001 0.000 0.301 48 F C 2.643 177.907 175.800 -0.893 0.000 1.087 48 F CA 0.443 58.310 58.000 -0.222 0.000 1.274 48 F CB -0.412 38.606 39.000 0.030 0.000 1.009 48 F HN 0.202 nan 8.300 nan 0.000 0.485 49 G N 0.018 108.218 108.800 -0.999 0.000 2.471 49 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 49 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 49 G C 1.429 175.868 174.900 -0.769 0.000 1.125 49 G CA 0.048 44.325 45.100 -1.371 0.000 0.775 49 G HN 0.259 nan 8.290 nan 0.000 0.548 50 R N -0.828 119.219 120.500 -0.754 0.000 2.325 50 R HA 0.248 4.588 4.340 0.001 0.000 0.214 50 R C 0.335 175.977 176.300 -1.097 0.000 0.961 50 R CA 0.226 55.797 56.100 -0.881 0.000 1.086 50 R CB 0.000 29.689 30.300 -1.018 0.000 1.037 50 R HN 0.445 nan 8.270 nan 0.000 0.493 51 F N -2.196 117.583 119.950 -0.285 0.000 2.964 51 F HA 0.432 4.959 4.527 0.000 0.000 0.371 51 F C 0.338 175.994 175.800 -0.239 0.000 1.026 51 F CA -0.605 57.265 58.000 -0.217 0.000 1.106 51 F CB 0.604 39.497 39.000 -0.179 0.000 1.135 51 F HN -0.138 nan 8.300 nan 0.000 0.557 52 A N -0.019 122.652 122.820 -0.248 0.000 2.593 52 A HA 0.852 5.173 4.320 0.001 0.000 0.290 52 A C -0.574 176.895 177.584 -0.192 0.000 1.126 52 A CA 0.005 51.928 52.037 -0.190 0.000 0.695 52 A CB 1.272 20.188 19.000 -0.141 0.000 1.290 52 A HN 0.155 nan 8.150 nan 0.000 0.414 53 S N -0.722 115.040 115.700 0.103 0.000 2.671 53 S HA 0.899 5.369 4.470 0.001 0.000 0.277 53 S C -1.256 173.487 174.600 0.238 0.000 1.165 53 S CA -0.579 57.775 58.200 0.256 0.000 0.822 53 S CB 1.651 64.900 63.200 0.081 0.000 1.150 53 S HN 2.013 nan 8.310 nan 0.000 0.479 54 F N 0.477 120.364 119.950 -0.105 0.000 2.635 54 F HA 0.581 5.108 4.527 0.000 0.000 0.314 54 F C -1.233 174.441 175.800 -0.211 0.000 1.119 54 F CA -0.582 57.250 58.000 -0.279 0.000 1.000 54 F CB 1.815 40.386 39.000 -0.716 0.000 1.278 54 F HN 0.773 nan 8.300 nan 0.000 0.446 55 E N 4.194 123.793 120.200 -1.002 0.000 2.003 55 E HA 0.505 4.856 4.350 0.001 0.000 0.279 55 E C 0.776 176.767 176.600 -1.017 0.000 1.132 55 E CA 0.631 56.566 56.400 -0.774 0.000 0.888 55 E CB 1.006 30.379 29.700 -0.545 0.000 1.056 55 E HN 0.697 nan 8.360 nan 0.000 0.399 56 A N 4.156 126.635 122.820 -0.568 0.000 1.986 56 A HA -0.303 4.018 4.320 0.001 0.000 0.220 56 A C 1.960 179.343 177.584 -0.336 0.000 1.171 56 A CA 1.902 53.721 52.037 -0.364 0.000 0.640 56 A CB -0.462 18.435 19.000 -0.171 0.000 0.811 56 A HN 0.652 nan 8.150 nan 0.000 0.451 57 Q N -0.024 119.596 119.800 -0.300 0.000 2.152 57 Q HA -0.103 4.238 4.340 0.001 0.000 0.206 57 Q C 1.868 177.736 176.000 -0.220 0.000 0.985 57 Q CA 2.243 57.920 55.803 -0.210 0.000 0.863 57 Q CB -1.018 27.617 28.738 -0.171 0.000 0.904 57 Q HN 0.522 nan 8.270 nan 0.000 0.422 58 G N -0.397 108.202 108.800 -0.334 0.000 2.408 58 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 58 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 58 G C 1.455 176.242 174.900 -0.189 0.000 1.150 58 G CA 0.837 45.798 45.100 -0.232 0.000 0.776 58 G HN 0.532 nan 8.290 nan 0.000 0.542 59 A N 0.588 123.173 122.820 -0.392 0.000 1.898 59 A HA 0.066 4.386 4.320 0.001 0.000 0.216 59 A C 2.330 179.843 177.584 -0.119 0.000 1.181 59 A CA 1.645 53.347 52.037 -0.559 0.000 0.620 59 A CB -0.469 18.037 19.000 -0.824 0.000 0.819 59 A HN 0.468 nan 8.150 nan 0.000 0.442 60 L N 0.028 121.191 121.223 -0.100 0.000 2.042 60 L HA -0.137 4.203 4.340 0.001 0.000 0.210 60 L C 2.601 179.473 176.870 0.003 0.000 1.076 60 L CA 2.307 57.134 54.840 -0.022 0.000 0.749 60 L CB -0.972 41.065 42.059 -0.038 0.000 0.893 60 L HN 0.357 nan 8.230 nan 0.000 0.432 61 A N -0.453 122.360 122.820 -0.012 0.000 1.883 61 A HA -0.258 4.062 4.320 0.001 0.000 0.217 61 A C 2.142 179.758 177.584 0.053 0.000 1.186 61 A CA 2.082 54.127 52.037 0.012 0.000 0.624 61 A CB -0.915 18.089 19.000 0.007 0.000 0.822 61 A HN 0.589 nan 8.150 nan 0.000 0.444 62 N N -0.084 118.681 118.700 0.108 0.000 2.106 62 N HA -0.079 4.661 4.740 0.001 0.000 0.188 62 N C 1.466 177.065 175.510 0.149 0.000 1.029 62 N CA 1.319 54.473 53.050 0.173 0.000 0.848 62 N CB -0.282 38.410 38.487 0.342 0.000 1.007 62 N HN 0.363 nan 8.380 nan 0.000 0.423 63 I N 0.844 121.513 120.570 0.166 0.000 2.454 63 I HA -0.119 4.051 4.170 0.001 0.000 0.254 63 I C 2.069 178.190 176.117 0.006 0.000 1.156 63 I CA 0.582 61.964 61.300 0.137 0.000 1.433 63 I CB -1.487 36.624 38.000 0.184 0.000 1.082 63 I HN 0.046 nan 8.210 nan 0.000 0.432 64 A N 0.522 123.341 122.820 -0.000 0.000 1.902 64 A HA -0.129 4.191 4.320 0.001 0.000 0.217 64 A C 2.544 180.079 177.584 -0.081 0.000 1.181 64 A CA 1.698 53.703 52.037 -0.054 0.000 0.623 64 A CB -0.822 18.165 19.000 -0.021 0.000 0.818 64 A HN 0.238 nan 8.150 nan 0.000 0.443 65 V N 0.446 120.341 119.914 -0.032 0.000 2.379 65 V HA -0.195 3.925 4.120 0.001 0.000 0.245 65 V C 2.155 178.221 176.094 -0.048 0.000 1.044 65 V CA 2.083 64.367 62.300 -0.028 0.000 1.036 65 V CB -0.800 31.029 31.823 0.011 0.000 0.664 65 V HN 0.474 nan 8.190 nan 0.000 0.453 66 D N 0.148 120.531 120.400 -0.028 0.000 2.116 66 D HA -0.226 4.414 4.640 0.001 0.000 0.193 66 D C 2.130 178.359 176.300 -0.118 0.000 0.998 66 D CA 1.609 55.602 54.000 -0.011 0.000 0.836 66 D CB -0.207 40.640 40.800 0.078 0.000 0.951 66 D HN 0.408 nan 8.370 nan 0.000 0.449 67 K N 0.584 120.760 120.400 -0.374 0.000 2.009 67 K HA -0.169 4.152 4.320 0.001 0.000 0.210 67 K C 2.066 178.507 176.600 -0.265 0.000 1.049 67 K CA 1.536 57.411 56.287 -0.687 0.000 0.929 67 K CB -0.134 31.801 32.500 -0.942 0.000 0.714 67 K HN 0.038 nan 8.250 nan 0.000 0.440 68 A N 1.572 124.289 122.820 -0.173 0.000 1.940 68 A HA -0.207 4.114 4.320 0.001 0.000 0.219 68 A C 1.829 179.380 177.584 -0.056 0.000 1.176 68 A CA 1.877 53.861 52.037 -0.088 0.000 0.631 68 A CB -0.636 18.326 19.000 -0.062 0.000 0.814 68 A HN 0.410 nan 8.150 nan 0.000 0.446 69 N N -0.328 118.344 118.700 -0.046 0.000 2.142 69 N HA -0.119 4.621 4.740 0.001 0.000 0.186 69 N C 1.604 177.106 175.510 -0.014 0.000 1.023 69 N CA 1.397 54.434 53.050 -0.022 0.000 0.852 69 N CB -0.577 37.906 38.487 -0.006 0.000 0.998 69 N HN 0.412 nan 8.380 nan 0.000 0.424 70 L N 2.047 123.274 121.223 0.006 0.000 2.081 70 L HA -0.151 4.190 4.340 0.001 0.000 0.212 70 L C 2.140 179.009 176.870 -0.003 0.000 1.080 70 L CA 1.780 56.644 54.840 0.040 0.000 0.754 70 L CB -0.549 41.601 42.059 0.152 0.000 0.893 70 L HN 0.229 nan 8.230 nan 0.000 0.433 71 E N -0.295 119.896 120.200 -0.016 0.000 2.047 71 E HA -0.139 4.211 4.350 0.001 0.000 0.191 71 E C 1.275 177.828 176.600 -0.079 0.000 0.987 71 E CA 0.535 56.910 56.400 -0.042 0.000 0.799 71 E CB -0.086 29.601 29.700 -0.022 0.000 0.752 71 E HN 0.533 nan 8.360 nan 0.000 0.449 75 K N 1.484 121.567 120.400 -0.527 0.000 1.985 75 K HA 0.039 4.359 4.320 0.001 0.000 0.210 75 K C 2.382 178.863 176.600 -0.199 0.000 1.047 75 K CA 1.326 57.310 56.287 -0.505 0.000 0.932 75 K CB -0.091 32.275 32.500 -0.224 0.000 0.716 75 K HN 0.083 nan 8.250 nan 0.000 0.439 76 R N 0.635 121.062 120.500 -0.121 0.000 2.170 76 R HA -0.128 4.213 4.340 0.001 0.000 0.242 76 R C 1.763 178.038 176.300 -0.042 0.000 1.145 76 R CA 1.908 57.975 56.100 -0.055 0.000 0.984 76 R CB -0.183 30.091 30.300 -0.043 0.000 0.869 76 R HN 0.245 nan 8.270 nan 0.000 0.455 77 S N -0.715 114.942 115.700 -0.071 0.000 2.605 77 S HA 0.024 4.494 4.470 0.001 0.000 0.217 77 S C 0.179 174.779 174.600 0.001 0.000 0.958 77 S CA 0.191 58.370 58.200 -0.036 0.000 0.919 77 S CB -0.061 63.111 63.200 -0.047 0.000 0.780 77 S HN 0.502 nan 8.310 nan 0.000 0.507 78 N N 0.976 119.691 118.700 0.023 0.000 2.738 78 N HA -0.224 4.516 4.740 0.001 0.000 0.249 78 N C -1.133 174.556 175.510 0.299 0.000 1.047 78 N CA 0.782 53.942 53.050 0.183 0.000 0.707 78 N CB -2.304 36.257 38.487 0.122 0.000 0.937 78 N HN 0.566 nan 8.380 nan 0.000 0.545 79 Y N -3.445 116.853 120.300 -0.004 0.000 3.168 79 Y HA -0.294 4.256 4.550 0.001 0.000 0.207 79 Y C 0.460 176.353 175.900 -0.012 0.000 1.280 79 Y CA 0.988 59.083 58.100 -0.007 0.000 1.235 79 Y CB -2.561 35.893 38.460 -0.010 0.000 1.370 79 Y HN 0.170 nan 8.280 nan 0.000 0.537 80 T N 3.369 117.961 114.554 0.063 0.000 2.737 80 T HA 0.325 4.675 4.350 0.001 0.000 0.296 80 T C -1.246 173.466 174.700 0.019 0.000 0.922 80 T CA -0.975 61.149 62.100 0.039 0.000 1.079 80 T CB 0.917 69.796 68.868 0.018 0.000 0.892 80 T HN 0.191 nan 8.240 nan 0.000 0.514 81 P HA 0.387 nan 4.420 nan 0.000 0.276 81 P C -0.051 177.245 177.300 -0.007 0.000 1.244 81 P CA -0.739 62.358 63.100 -0.005 0.000 0.801 81 P CB 1.138 32.827 31.700 -0.018 0.000 1.006 82 I N 0.654 121.216 120.570 -0.013 0.000 2.720 82 I HA 0.079 4.249 4.170 0.001 0.000 0.287 82 I C -0.020 176.105 176.117 0.013 0.000 1.090 82 I CA 0.004 61.307 61.300 0.005 0.000 1.384 82 I CB 0.808 38.814 38.000 0.010 0.000 1.420 82 I HN 0.289 nan 8.210 nan 0.000 0.575 83 T N 6.439 121.013 114.554 0.033 0.000 2.733 83 T HA 0.235 4.586 4.350 0.001 0.000 0.294 83 T C -0.156 174.597 174.700 0.088 0.000 0.956 83 T CA -0.554 61.573 62.100 0.044 0.000 0.987 83 T CB -0.026 68.864 68.868 0.037 0.000 0.920 83 T HN 0.496 nan 8.240 nan 0.000 0.470 84 N N 2.392 121.161 118.700 0.115 0.000 2.356 84 N HA 0.073 4.813 4.740 0.001 0.000 0.252 84 N C -0.615 175.018 175.510 0.206 0.000 1.241 84 N CA 0.147 53.330 53.050 0.223 0.000 0.861 84 N CB 0.650 39.289 38.487 0.253 0.000 1.075 84 N HN 0.283 nan 8.380 nan 0.000 0.461 85 V N 4.759 124.827 119.914 0.256 0.000 2.398 85 V HA 0.246 4.366 4.120 0.001 0.000 0.282 85 V C -2.034 174.107 176.094 0.078 0.000 1.014 85 V CA -1.564 60.822 62.300 0.143 0.000 0.838 85 V CB 1.903 33.791 31.823 0.108 0.000 1.018 85 V HN 0.586 nan 8.190 nan 0.000 0.432 86 P HA 0.142 nan 4.420 nan 0.000 0.265 86 P C -2.599 174.609 177.300 -0.153 0.000 1.187 86 P CA -0.747 62.285 63.100 -0.114 0.000 0.766 86 P CB 0.345 32.037 31.700 -0.014 0.000 0.820 87 P HA 0.253 nan 4.420 nan 0.000 0.276 87 P C -0.554 176.690 177.300 -0.093 0.000 1.244 87 P CA -0.171 62.833 63.100 -0.160 0.000 0.801 87 P CB 0.895 32.304 31.700 -0.486 0.000 1.006 88 E N 0.590 120.775 120.200 -0.026 0.000 2.073 88 E HA 0.318 4.669 4.350 0.001 0.000 0.269 88 E C -0.761 175.816 176.600 -0.038 0.000 0.917 88 E CA -0.715 55.666 56.400 -0.031 0.000 0.757 88 E CB 0.825 30.517 29.700 -0.012 0.000 1.111 88 E HN 0.147 nan 8.360 nan 0.000 0.410 89 V N 3.468 123.346 119.914 -0.059 0.000 2.567 89 V HA 0.472 4.592 4.120 0.001 0.000 0.289 89 V C 0.108 176.197 176.094 -0.008 0.000 1.049 89 V CA -0.326 61.942 62.300 -0.054 0.000 0.969 89 V CB 1.642 33.406 31.823 -0.100 0.000 0.995 89 V HN 0.724 nan 8.190 nan 0.000 0.471 90 T N 2.076 116.661 114.554 0.051 0.000 2.894 90 T HA 0.683 5.033 4.350 0.001 0.000 0.309 90 T C -1.011 173.840 174.700 0.252 0.000 1.208 90 T CA -0.651 61.503 62.100 0.089 0.000 1.016 90 T CB 1.956 70.801 68.868 -0.038 0.000 1.192 90 T HN 0.331 nan 8.240 nan 0.000 0.491 91 V N 2.631 122.695 119.914 0.249 0.000 2.569 91 V HA 0.649 4.770 4.120 0.001 0.000 0.301 91 V C -0.905 175.390 176.094 0.335 0.000 1.044 91 V CA -0.600 61.890 62.300 0.317 0.000 0.874 91 V CB 1.402 33.385 31.823 0.267 0.000 1.002 91 V HN 0.776 nan 8.190 nan 0.000 0.424 92 L N 3.058 124.505 121.223 0.374 0.000 2.341 92 L HA 0.763 5.104 4.340 0.001 0.000 0.254 92 L C 0.248 177.192 176.870 0.124 0.000 1.040 92 L CA -0.768 54.251 54.840 0.297 0.000 0.837 92 L CB 2.772 45.052 42.059 0.369 0.000 1.425 92 L HN 0.693 nan 8.230 nan 0.000 0.414 93 T N -3.743 110.883 114.554 0.120 0.000 2.927 93 T HA 0.225 4.575 4.350 0.001 0.000 0.281 93 T C 0.500 175.286 174.700 0.142 0.000 0.998 93 T CA -0.483 61.655 62.100 0.062 0.000 1.019 93 T CB 1.467 70.409 68.868 0.122 0.000 1.061 93 T HN 0.551 nan 8.240 nan 0.000 0.518 94 N N 0.546 119.315 118.700 0.115 0.000 2.142 94 N HA -0.002 4.739 4.740 0.001 0.000 0.186 94 N C 0.464 176.034 175.510 0.101 0.000 1.023 94 N CA 1.307 54.425 53.050 0.113 0.000 0.852 94 N CB -0.029 38.499 38.487 0.068 0.000 0.998 94 N HN 0.900 nan 8.380 nan 0.000 0.424 95 S N -1.752 113.997 115.700 0.081 0.000 2.638 95 S HA 0.537 5.007 4.470 0.001 0.000 0.274 95 S C -3.020 171.634 174.600 0.089 0.000 1.157 95 S CA -1.394 56.850 58.200 0.074 0.000 0.826 95 S CB 1.663 64.886 63.200 0.039 0.000 1.139 95 S HN -0.040 nan 8.310 nan 0.000 0.474 96 P HA 0.051 nan 4.420 nan 0.000 0.263 96 P C -0.022 177.339 177.300 0.102 0.000 1.175 96 P CA 0.079 63.245 63.100 0.110 0.000 0.761 96 P CB 0.283 32.034 31.700 0.085 0.000 0.794 97 V N 2.771 122.785 119.914 0.167 0.000 2.686 97 V HA 0.200 4.320 4.120 0.001 0.000 0.295 97 V C 0.036 176.185 176.094 0.092 0.000 1.055 97 V CA 0.249 62.647 62.300 0.163 0.000 1.050 97 V CB 0.603 32.654 31.823 0.379 0.000 0.984 97 V HN 0.567 nan 8.190 nan 0.000 0.482 98 E N 4.787 125.003 120.200 0.025 0.000 2.304 98 E HA 0.357 4.707 4.350 0.001 0.000 0.277 98 E C -1.043 175.534 176.600 -0.039 0.000 0.898 98 E CA -0.684 55.713 56.400 -0.006 0.000 0.764 98 E CB 1.438 31.129 29.700 -0.015 0.000 1.216 98 E HN 0.688 nan 8.360 nan 0.000 0.419 99 L N 5.345 126.537 121.223 -0.051 0.000 2.720 99 L HA -0.099 4.241 4.340 0.001 0.000 0.289 99 L C 0.460 177.296 176.870 -0.057 0.000 1.232 99 L CA 1.400 56.201 54.840 -0.065 0.000 0.915 99 L CB -0.410 41.605 42.059 -0.073 0.000 1.184 99 L HN 0.799 nan 8.230 nan 0.000 0.491 100 R N 1.808 122.275 120.500 -0.056 0.000 4.016 100 R HA -0.233 4.107 4.340 0.001 0.000 0.385 100 R C 0.407 176.657 176.300 -0.083 0.000 1.158 100 R CA 1.382 57.447 56.100 -0.058 0.000 1.117 100 R CB -1.531 28.745 30.300 -0.040 0.000 1.635 100 R HN 0.811 nan 8.270 nan 0.000 0.560 101 E N 2.121 122.258 120.200 -0.106 0.000 2.081 101 E HA 0.302 4.652 4.350 0.001 0.000 0.281 101 E C -2.302 174.183 176.600 -0.191 0.000 0.986 101 E CA -2.181 54.149 56.400 -0.118 0.000 0.796 101 E CB 0.908 30.553 29.700 -0.092 0.000 1.085 101 E HN -0.124 nan 8.360 nan 0.000 0.398 102 P HA -0.132 nan 4.420 nan 0.000 0.263 102 P C -0.904 176.213 177.300 -0.305 0.000 1.162 102 P CA 0.599 63.553 63.100 -0.243 0.000 0.758 102 P CB 0.400 32.007 31.700 -0.154 0.000 0.773 103 N N 1.177 119.587 118.700 -0.484 0.000 3.106 103 N HA 0.467 5.207 4.740 0.001 0.000 0.253 103 N C -2.010 173.283 175.510 -0.362 0.000 1.506 103 N CA -0.399 52.378 53.050 -0.455 0.000 0.876 103 N CB 1.753 39.870 38.487 -0.616 0.000 1.452 103 N HN -0.023 nan 8.380 nan 0.000 0.542 104 V N 1.405 121.289 119.914 -0.050 0.000 2.789 104 V HA 0.541 4.662 4.120 0.001 0.000 0.311 104 V C -0.180 176.019 176.094 0.175 0.000 1.073 104 V CA -0.754 61.626 62.300 0.133 0.000 0.921 104 V CB 2.010 33.870 31.823 0.062 0.000 1.009 104 V HN 0.492 nan 8.190 nan 0.000 0.426 105 L N 4.601 125.759 121.223 -0.108 0.000 2.289 105 L HA 0.597 4.937 4.340 0.001 0.000 0.285 105 L C -0.754 176.020 176.870 -0.161 0.000 1.049 105 L CA -0.308 54.271 54.840 -0.436 0.000 0.804 105 L CB 1.431 42.848 42.059 -1.071 0.000 1.195 105 L HN 0.509 nan 8.230 nan 0.000 0.428 106 I N 2.913 123.456 120.570 -0.044 0.000 2.389 106 I HA 0.220 4.390 4.170 0.001 0.000 0.288 106 I C -0.591 175.461 176.117 -0.108 0.000 0.999 106 I CA -0.383 60.820 61.300 -0.162 0.000 1.129 106 I CB 1.935 39.732 38.000 -0.338 0.000 1.288 106 I HN 0.521 nan 8.210 nan 0.000 0.444 107 c N 7.746 126.277 118.600 -0.115 0.000 2.239 107 c HA 0.513 5.083 4.570 0.001 0.000 0.325 107 c C -0.192 173.729 174.090 -0.282 0.000 1.231 107 c CA -0.608 55.645 56.329 -0.126 0.000 1.652 107 c CB -1.032 41.245 42.510 -0.387 0.000 2.284 107 c HN 0.576 nan 8.230 nan 0.000 0.499 108 F N 6.934 126.785 119.950 -0.165 0.000 2.390 108 F HA 0.491 5.019 4.527 0.001 0.000 0.361 108 F C 0.596 176.244 175.800 -0.253 0.000 1.124 108 F CA -0.531 57.280 58.000 -0.315 0.000 1.149 108 F CB 0.484 39.347 39.000 -0.228 0.000 1.160 108 F HN 0.306 nan 8.300 nan 0.000 0.501 109 I N 3.548 124.050 120.570 -0.114 0.000 2.330 109 I HA 0.256 4.427 4.170 0.001 0.000 0.286 109 I C -0.624 175.578 176.117 0.142 0.000 1.025 109 I CA -0.289 60.989 61.300 -0.036 0.000 1.197 109 I CB 0.907 38.843 38.000 -0.107 0.000 1.358 109 I HN 0.528 nan 8.210 nan 0.000 0.467 110 D N 5.764 126.248 120.400 0.140 0.000 2.423 110 D HA 0.330 4.970 4.640 0.001 0.000 0.235 110 D C -0.413 176.010 176.300 0.205 0.000 1.011 110 D CA -0.552 53.544 54.000 0.160 0.000 0.963 110 D CB 1.707 42.534 40.800 0.045 0.000 1.349 110 D HN 0.306 nan 8.370 nan 0.000 0.508 111 K N 0.887 121.348 120.400 0.101 0.000 3.653 111 K HA -0.200 4.121 4.320 0.001 0.000 0.275 111 K C -0.758 175.914 176.600 0.120 0.000 0.962 111 K CA 0.611 56.926 56.287 0.047 0.000 0.773 111 K CB -1.698 30.817 32.500 0.025 0.000 1.463 111 K HN 0.381 nan 8.250 nan 0.000 0.450 112 F N -2.815 117.138 119.950 0.004 0.000 2.692 112 F HA 0.832 5.359 4.527 0.001 0.000 0.320 112 F C -0.393 175.482 175.800 0.126 0.000 1.123 112 F CA -0.820 57.148 58.000 -0.053 0.000 0.961 112 F CB 2.328 41.147 39.000 -0.302 0.000 1.383 112 F HN -0.095 nan 8.300 nan 0.000 0.483 113 T N 1.404 116.202 114.554 0.408 0.000 2.927 113 T HA 0.398 4.749 4.350 0.001 0.000 0.350 113 T C -3.267 171.736 174.700 0.505 0.000 1.746 113 T CA -0.931 61.390 62.100 0.369 0.000 1.081 113 T CB 1.714 70.713 68.868 0.218 0.000 1.551 113 T HN 0.680 nan 8.240 nan 0.000 0.489 114 P HA 0.318 nan 4.420 nan 0.000 0.273 114 P C -2.573 174.660 177.300 -0.113 0.000 1.250 114 P CA -1.264 61.875 63.100 0.066 0.000 0.793 114 P CB -0.321 31.411 31.700 0.054 0.000 1.011 115 P HA 0.070 nan 4.420 nan 0.000 0.231 115 P C -0.665 175.957 177.300 -1.129 0.000 1.756 115 P CA 0.363 62.522 63.100 -1.569 0.000 0.990 115 P CB -0.381 29.660 31.700 -2.766 0.000 1.973 116 V N 1.552 121.261 119.914 -0.343 0.000 2.569 116 V HA 0.432 4.552 4.120 0.001 0.000 0.301 116 V C -0.298 175.668 176.094 -0.214 0.000 1.044 116 V CA -0.804 61.362 62.300 -0.223 0.000 0.874 116 V CB 2.807 34.368 31.823 -0.437 0.000 1.002 116 V HN 0.070 nan 8.190 nan 0.000 0.424 117 V N 4.695 124.596 119.914 -0.021 0.000 2.852 117 V HA 0.525 4.645 4.120 0.001 0.000 0.300 117 V C -1.096 174.901 176.094 -0.161 0.000 1.205 117 V CA -0.566 61.632 62.300 -0.170 0.000 0.940 117 V CB 2.500 34.201 31.823 -0.202 0.000 1.047 117 V HN 0.997 nan 8.190 nan 0.000 0.429 118 N N 4.487 123.042 118.700 -0.242 0.000 2.426 118 N HA 0.660 5.401 4.740 0.001 0.000 0.257 118 N C -1.209 174.143 175.510 -0.264 0.000 1.002 118 N CA -0.252 52.676 53.050 -0.202 0.000 0.942 118 N CB 1.602 39.975 38.487 -0.189 0.000 1.112 118 N HN 0.484 nan 8.380 nan 0.000 0.499 119 V N 2.541 122.273 119.914 -0.304 0.000 2.555 119 V HA 0.574 4.694 4.120 0.001 0.000 0.302 119 V C -0.182 175.690 176.094 -0.370 0.000 1.038 119 V CA -0.525 61.476 62.300 -0.499 0.000 0.887 119 V CB 1.877 33.067 31.823 -1.056 0.000 0.991 119 V HN 0.703 nan 8.190 nan 0.000 0.434 120 T N 3.077 117.403 114.554 -0.380 0.000 2.971 120 T HA 0.426 4.776 4.350 0.001 0.000 0.304 120 T C -1.244 173.327 174.700 -0.214 0.000 1.038 120 T CA -0.406 61.571 62.100 -0.206 0.000 1.007 120 T CB 1.102 69.913 68.868 -0.095 0.000 1.055 120 T HN 0.567 nan 8.240 nan 0.000 0.451 121 W N 2.978 124.274 121.300 -0.006 0.000 2.417 121 W HA 0.717 5.377 4.660 0.000 0.000 0.317 121 W C -0.472 176.071 176.519 0.040 0.000 1.121 121 W CA -0.761 56.599 57.345 0.026 0.000 1.208 121 W CB 0.850 30.343 29.460 0.055 0.000 1.253 121 W HN 0.300 nan 8.180 nan 0.000 0.533 122 L N 3.360 124.787 121.223 0.339 0.000 2.401 122 L HA 0.580 4.920 4.340 0.001 0.000 0.266 122 L C -0.232 176.701 176.870 0.106 0.000 0.991 122 L CA -1.197 53.750 54.840 0.179 0.000 0.818 122 L CB 2.225 44.352 42.059 0.113 0.000 1.321 122 L HN 0.333 nan 8.230 nan 0.000 0.413 123 R N 2.884 123.357 120.500 -0.046 0.000 2.422 123 R HA 0.339 4.679 4.340 0.001 0.000 0.307 123 R C -0.429 175.759 176.300 -0.185 0.000 1.004 123 R CA -0.281 55.624 56.100 -0.325 0.000 0.882 123 R CB 0.581 30.622 30.300 -0.432 0.000 1.164 123 R HN 0.846 nan 8.270 nan 0.000 0.489 124 N N 2.947 121.550 118.700 -0.161 0.000 2.735 124 N HA -0.251 4.490 4.740 0.001 0.000 0.248 124 N C 0.490 175.985 175.510 -0.025 0.000 1.083 124 N CA 0.541 53.549 53.050 -0.071 0.000 0.703 124 N CB -0.591 37.854 38.487 -0.071 0.000 1.005 124 N HN 1.068 nan 8.380 nan 0.000 0.550 125 G N -0.001 108.797 108.800 -0.004 0.000 2.199 125 G HA2 -0.365 3.595 3.960 0.001 0.000 0.254 125 G HA3 -0.365 3.595 3.960 0.001 0.000 0.254 125 G C -0.065 174.843 174.900 0.014 0.000 0.982 125 G CA 0.773 45.881 45.100 0.014 0.000 0.632 125 G HN 0.655 nan 8.290 nan 0.000 0.529 126 K N 0.479 120.881 120.400 0.004 0.000 2.213 126 K HA 0.617 4.937 4.320 0.001 0.000 0.270 126 K C -3.166 173.458 176.600 0.039 0.000 1.002 126 K CA -2.221 54.075 56.287 0.016 0.000 0.868 126 K CB 2.572 35.075 32.500 0.005 0.000 1.093 126 K HN -0.010 nan 8.250 nan 0.000 0.454 127 P HA 0.005 nan 4.420 nan 0.000 0.267 127 P C -0.749 176.610 177.300 0.099 0.000 1.209 127 P CA -0.308 62.842 63.100 0.084 0.000 0.763 127 P CB 0.862 32.600 31.700 0.065 0.000 0.816 128 V N 3.773 123.778 119.914 0.152 0.000 2.612 128 V HA 0.414 4.534 4.120 0.001 0.000 0.301 128 V C 0.831 177.022 176.094 0.162 0.000 1.046 128 V CA 0.081 62.465 62.300 0.140 0.000 0.946 128 V CB 1.572 33.485 31.823 0.150 0.000 1.003 128 V HN 0.586 nan 8.190 nan 0.000 0.459 129 T N -0.020 114.602 114.554 0.114 0.000 3.550 129 T HA 0.054 4.404 4.350 0.001 0.000 0.261 129 T C 0.769 175.518 174.700 0.080 0.000 0.990 129 T CA 0.636 62.807 62.100 0.118 0.000 1.142 129 T CB 0.135 69.064 68.868 0.101 0.000 1.173 129 T HN 0.861 nan 8.240 nan 0.000 0.405 130 T N 1.074 115.663 114.554 0.059 0.000 2.765 130 T HA 0.323 4.673 4.350 0.001 0.000 0.275 130 T C 1.498 176.214 174.700 0.026 0.000 1.007 130 T CA 1.103 63.227 62.100 0.040 0.000 1.175 130 T CB 0.020 68.908 68.868 0.033 0.000 0.993 130 T HN 0.969 nan 8.240 nan 0.000 0.510 131 G N 2.185 110.998 108.800 0.021 0.000 2.308 131 G HA2 -0.249 3.711 3.960 0.001 0.000 0.221 131 G HA3 -0.249 3.711 3.960 0.001 0.000 0.221 131 G C 0.330 175.235 174.900 0.009 0.000 1.032 131 G CA 0.152 45.253 45.100 0.002 0.000 0.623 131 G HN 2.085 nan 8.290 nan 0.000 0.506 132 V N 0.728 120.665 119.914 0.038 0.000 3.178 132 V HA 0.664 4.785 4.120 0.001 0.000 0.306 132 V C 0.420 176.593 176.094 0.132 0.000 1.107 132 V CA 0.757 63.122 62.300 0.108 0.000 1.195 132 V CB 1.202 33.166 31.823 0.235 0.000 0.993 132 V HN 2.011 nan 8.190 nan 0.000 0.493 133 S N 1.726 117.546 115.700 0.199 0.000 2.636 133 S HA 0.827 5.297 4.470 0.001 0.000 0.268 133 S C -1.085 173.618 174.600 0.171 0.000 1.159 133 S CA -0.492 57.793 58.200 0.141 0.000 0.815 133 S CB 1.995 65.238 63.200 0.072 0.000 1.130 133 S HN 1.416 nan 8.310 nan 0.000 0.471 134 E N -0.780 119.453 120.200 0.054 0.000 2.388 134 E HA 0.546 4.897 4.350 0.001 0.000 0.281 134 E C -1.110 175.480 176.600 -0.017 0.000 1.046 134 E CA -1.171 55.167 56.400 -0.104 0.000 0.825 134 E CB 0.993 30.232 29.700 -0.767 0.000 1.243 134 E HN 0.772 nan 8.360 nan 0.000 0.438 135 T N -1.042 113.546 114.554 0.057 0.000 2.899 135 T HA 0.473 4.824 4.350 0.001 0.000 0.284 135 T C 0.449 175.098 174.700 -0.084 0.000 1.004 135 T CA -0.753 61.391 62.100 0.072 0.000 1.043 135 T CB 1.605 70.599 68.868 0.210 0.000 1.013 135 T HN 0.391 nan 8.240 nan 0.000 0.518 136 V N 0.929 120.767 119.914 -0.127 0.000 3.697 136 V HA 0.338 4.458 4.120 0.001 0.000 0.285 136 V C -0.112 175.913 176.094 -0.115 0.000 1.041 136 V CA -0.813 61.336 62.300 -0.252 0.000 1.045 136 V CB 0.078 31.659 31.823 -0.404 0.000 1.227 136 V HN 0.804 nan 8.190 nan 0.000 0.448 137 F N 3.073 123.090 119.950 0.111 0.000 2.494 137 F HA 0.290 4.817 4.527 0.000 0.000 0.369 137 F C 0.499 176.483 175.800 0.307 0.000 1.098 137 F CA 0.315 58.445 58.000 0.218 0.000 1.154 137 F CB -0.217 38.885 39.000 0.171 0.000 1.103 137 F HN 0.152 nan 8.300 nan 0.000 0.549 138 L N 6.763 128.256 121.223 0.451 0.000 2.326 138 L HA 0.387 4.727 4.340 0.001 0.000 0.278 138 L C -2.007 175.048 176.870 0.309 0.000 1.092 138 L CA -2.047 52.997 54.840 0.339 0.000 0.810 138 L CB 1.039 43.282 42.059 0.306 0.000 1.153 138 L HN 0.343 nan 8.230 nan 0.000 0.439 139 P HA 0.308 nan 4.420 nan 0.000 0.282 139 P C -1.152 176.082 177.300 -0.110 0.000 1.249 139 P CA -0.552 62.489 63.100 -0.098 0.000 0.806 139 P CB 1.371 33.026 31.700 -0.076 0.000 0.984 140 R N 0.938 121.307 120.500 -0.218 0.000 2.803 140 R HA 0.243 4.583 4.340 0.001 0.000 0.276 140 R C 1.256 177.484 176.300 -0.121 0.000 0.978 140 R CA -0.636 55.381 56.100 -0.138 0.000 0.939 140 R CB 1.238 31.446 30.300 -0.153 0.000 1.179 140 R HN 0.415 nan 8.270 nan 0.000 0.472 141 E N 0.635 120.773 120.200 -0.103 0.000 2.265 141 E HA -0.199 4.152 4.350 0.001 0.000 0.196 141 E C 0.306 176.741 176.600 -0.275 0.000 0.996 141 E CA 1.458 57.782 56.400 -0.125 0.000 0.832 141 E CB 0.102 29.736 29.700 -0.109 0.000 0.756 141 E HN 0.518 nan 8.360 nan 0.000 0.491 142 D N -1.568 118.677 120.400 -0.258 0.000 2.328 142 D HA -0.048 4.592 4.640 0.001 0.000 0.221 142 D C -0.458 175.654 176.300 -0.312 0.000 1.072 142 D CA -0.035 53.766 54.000 -0.332 0.000 0.850 142 D CB -0.554 40.132 40.800 -0.189 0.000 0.922 142 D HN 0.290 nan 8.370 nan 0.000 0.516 143 H N -1.425 117.508 119.070 -0.228 0.000 2.936 143 H HA -0.137 4.419 4.556 0.001 0.000 0.276 143 H C -0.137 174.925 175.328 -0.444 0.000 1.216 143 H CA 0.044 55.900 56.048 -0.319 0.000 1.132 143 H CB -1.774 27.868 29.762 -0.199 0.000 1.303 143 H HN 0.265 nan 8.280 nan 0.000 0.370 144 L N -0.696 120.317 121.223 -0.351 0.000 2.585 144 L HA 0.694 5.034 4.340 0.001 0.000 0.260 144 L C 0.158 176.621 176.870 -0.678 0.000 1.085 144 L CA -0.915 53.712 54.840 -0.357 0.000 0.913 144 L CB 0.700 42.660 42.059 -0.165 0.000 1.638 144 L HN -0.073 nan 8.230 nan 0.000 0.531 145 F N -1.094 118.582 119.950 -0.457 0.000 2.620 145 F HA 0.609 5.137 4.527 0.001 0.000 0.320 145 F C -0.180 175.370 175.800 -0.417 0.000 1.069 145 F CA -0.777 56.950 58.000 -0.455 0.000 0.953 145 F CB 1.687 40.346 39.000 -0.569 0.000 1.322 145 F HN 0.109 nan 8.300 nan 0.000 0.479 146 R N 0.882 121.447 120.500 0.109 0.000 2.854 146 R HA 0.736 5.076 4.340 0.001 0.000 0.271 146 R C -1.372 175.076 176.300 0.248 0.000 0.996 146 R CA -1.238 54.946 56.100 0.140 0.000 0.961 146 R CB 2.839 33.217 30.300 0.131 0.000 1.182 146 R HN 0.653 nan 8.270 nan 0.000 0.479 147 K N 1.755 122.224 120.400 0.116 0.000 2.557 147 K HA 0.396 4.717 4.320 0.001 0.000 0.261 147 K C -1.861 174.660 176.600 -0.133 0.000 0.932 147 K CA -0.530 55.833 56.287 0.127 0.000 0.829 147 K CB 1.288 33.903 32.500 0.191 0.000 1.358 147 K HN 0.280 nan 8.250 nan 0.000 0.430 148 F N 1.443 121.389 119.950 -0.006 0.000 2.551 148 F HA 0.458 4.986 4.527 0.001 0.000 0.316 148 F C -0.279 175.384 175.800 -0.229 0.000 1.089 148 F CA -0.565 57.313 58.000 -0.204 0.000 0.915 148 F CB 1.846 40.659 39.000 -0.311 0.000 1.186 148 F HN 0.483 nan 8.300 nan 0.000 0.456 149 H N 0.677 119.570 119.070 -0.296 0.000 2.637 149 H HA 0.613 5.169 4.556 0.001 0.000 0.363 149 H C -1.492 173.772 175.328 -0.107 0.000 1.131 149 H CA -0.909 55.092 56.048 -0.078 0.000 1.183 149 H CB 1.646 31.353 29.762 -0.093 0.000 1.637 149 H HN 0.439 nan 8.280 nan 0.000 0.531 150 Y N 1.413 121.981 120.300 0.446 0.000 2.499 150 Y HA 0.483 5.033 4.550 0.001 0.000 0.347 150 Y C -1.011 174.840 175.900 -0.083 0.000 0.987 150 Y CA -1.163 57.058 58.100 0.201 0.000 1.044 150 Y CB 1.862 40.345 38.460 0.038 0.000 1.245 150 Y HN 0.401 nan 8.280 nan 0.000 0.461 151 L N 4.796 125.795 121.223 -0.374 0.000 2.518 151 L HA 0.661 5.001 4.340 0.001 0.000 0.262 151 L C -3.201 173.479 176.870 -0.317 0.000 0.982 151 L CA -2.169 52.255 54.840 -0.694 0.000 0.873 151 L CB 1.682 42.716 42.059 -1.708 0.000 1.198 151 L HN 0.249 nan 8.230 nan 0.000 0.427 152 P HA 0.491 nan 4.420 nan 0.000 0.275 152 P C -1.428 175.921 177.300 0.082 0.000 1.228 152 P CA 0.140 63.235 63.100 -0.009 0.000 0.786 152 P CB 0.637 32.310 31.700 -0.044 0.000 0.927 153 F N 0.733 120.548 119.950 -0.225 0.000 2.741 153 F HA 0.632 5.159 4.527 0.001 0.000 0.313 153 F C -2.346 173.391 175.800 -0.106 0.000 1.153 153 F CA -1.610 56.284 58.000 -0.177 0.000 0.931 153 F CB 0.515 39.312 39.000 -0.339 0.000 1.335 153 F HN -0.024 nan 8.300 nan 0.000 0.460 154 L N 3.614 124.797 121.223 -0.065 0.000 2.295 154 L HA 0.653 4.993 4.340 0.001 0.000 0.281 154 L C -2.455 174.425 176.870 0.016 0.000 1.018 154 L CA -2.175 52.583 54.840 -0.137 0.000 0.841 154 L CB 0.872 42.920 42.059 -0.019 0.000 1.218 154 L HN 0.420 nan 8.230 nan 0.000 0.424 155 P HA 0.171 nan 4.420 nan 0.000 0.264 155 P C -1.210 176.172 177.300 0.137 0.000 1.179 155 P CA 0.158 63.351 63.100 0.155 0.000 0.763 155 P CB 0.629 32.350 31.700 0.034 0.000 0.806 156 S N -0.692 115.121 115.700 0.189 0.000 2.542 156 S HA 0.283 4.754 4.470 0.001 0.000 0.276 156 S C 0.250 174.832 174.600 -0.031 0.000 1.148 156 S CA -0.453 57.784 58.200 0.062 0.000 0.886 156 S CB 0.525 63.806 63.200 0.135 0.000 1.109 156 S HN 0.384 nan 8.310 nan 0.000 0.458 157 T N -1.209 113.235 114.554 -0.183 0.000 3.496 157 T HA 0.191 4.541 4.350 0.001 0.000 0.253 157 T C 0.585 175.385 174.700 0.167 0.000 1.134 157 T CA 0.641 62.616 62.100 -0.208 0.000 0.993 157 T CB -0.979 67.773 68.868 -0.193 0.000 1.018 157 T HN 0.917 nan 8.240 nan 0.000 0.571 158 E N -0.317 120.001 120.200 0.196 0.000 3.254 158 E HA 0.242 4.593 4.350 0.001 0.000 0.184 158 E C -1.343 175.348 176.600 0.151 0.000 0.967 158 E CA -0.732 55.767 56.400 0.165 0.000 1.311 158 E CB 0.534 30.289 29.700 0.092 0.000 1.071 158 E HN 0.222 nan 8.360 nan 0.000 0.456 159 D N 0.965 121.507 120.400 0.236 0.000 2.819 159 D HA 0.312 4.952 4.640 0.001 0.000 0.232 159 D C -1.424 174.954 176.300 0.130 0.000 1.160 159 D CA -0.670 53.404 54.000 0.122 0.000 0.858 159 D CB 2.854 43.746 40.800 0.154 0.000 1.610 159 D HN 0.051 nan 8.370 nan 0.000 0.481 160 V N 2.929 122.807 119.914 -0.062 0.000 2.482 160 V HA 0.443 4.563 4.120 0.001 0.000 0.295 160 V C -1.592 174.436 176.094 -0.111 0.000 1.026 160 V CA -0.331 61.911 62.300 -0.096 0.000 0.856 160 V CB 0.597 32.291 31.823 -0.215 0.000 1.001 160 V HN 0.387 nan 8.190 nan 0.000 0.424 161 Y N 4.194 124.512 120.300 0.031 0.000 2.568 161 Y HA 0.827 5.378 4.550 0.001 0.000 0.327 161 Y C 0.043 176.010 175.900 0.111 0.000 1.163 161 Y CA -0.956 57.202 58.100 0.097 0.000 1.219 161 Y CB 1.681 40.198 38.460 0.095 0.000 1.308 161 Y HN 0.863 nan 8.280 nan 0.000 0.503 162 D N -1.720 118.906 120.400 0.378 0.000 2.769 162 D HA 0.267 4.907 4.640 0.001 0.000 0.219 162 D C -1.808 174.622 176.300 0.217 0.000 1.245 162 D CA -0.616 53.567 54.000 0.305 0.000 0.801 162 D CB 0.578 41.570 40.800 0.319 0.000 1.598 162 D HN 0.627 nan 8.370 nan 0.000 0.485 163 c N 2.388 121.013 118.600 0.042 0.000 2.285 163 c HA 0.677 5.248 4.570 0.001 0.000 0.335 163 c C 0.106 174.047 174.090 -0.249 0.000 1.267 163 c CA -0.535 55.597 56.329 -0.328 0.000 1.762 163 c CB -0.578 41.593 42.510 -0.566 0.000 2.365 163 c HN 0.646 nan 8.230 nan 0.000 0.527 164 R N 5.014 125.350 120.500 -0.273 0.000 2.255 164 R HA 0.668 5.008 4.340 0.001 0.000 0.326 164 R C -1.407 174.725 176.300 -0.281 0.000 0.986 164 R CA -0.309 55.668 56.100 -0.206 0.000 0.847 164 R CB 0.893 31.113 30.300 -0.133 0.000 1.111 164 R HN 0.676 nan 8.270 nan 0.000 0.452 165 V N 4.425 124.189 119.914 -0.250 0.000 2.448 165 V HA 0.341 4.462 4.120 0.001 0.000 0.295 165 V C -0.512 175.450 176.094 -0.220 0.000 1.025 165 V CA -0.750 61.380 62.300 -0.284 0.000 0.859 165 V CB 1.692 33.331 31.823 -0.306 0.000 0.988 165 V HN 0.826 nan 8.190 nan 0.000 0.431 166 E N 3.871 123.933 120.200 -0.230 0.000 2.176 166 E HA 0.570 4.920 4.350 0.001 0.000 0.267 166 E C -1.087 175.374 176.600 -0.233 0.000 0.893 166 E CA -0.598 55.684 56.400 -0.196 0.000 0.761 166 E CB 2.086 31.673 29.700 -0.188 0.000 1.133 166 E HN 0.720 nan 8.360 nan 0.000 0.409 167 H N 2.745 121.623 119.070 -0.320 0.000 2.996 167 H HA 0.063 4.619 4.556 0.001 0.000 0.368 167 H C -0.132 175.075 175.328 -0.203 0.000 1.185 167 H CA -0.659 55.157 56.048 -0.386 0.000 1.160 167 H CB 0.907 30.459 29.762 -0.350 0.000 1.820 167 H HN 0.690 nan 8.280 nan 0.000 0.547 168 W N 2.471 123.549 121.300 -0.370 0.000 2.331 168 W HA -0.081 4.579 4.660 0.000 0.000 0.291 168 W C 1.836 178.377 176.519 0.036 0.000 1.214 168 W CA 1.501 58.750 57.345 -0.160 0.000 1.228 168 W CB -1.041 28.281 29.460 -0.230 0.000 1.135 168 W HN 0.775 nan 8.180 nan 0.000 0.537 169 G N -0.030 109.074 108.800 0.505 0.000 2.776 169 G HA2 0.142 4.102 3.960 0.001 0.000 0.209 169 G HA3 0.142 4.102 3.960 0.001 0.000 0.209 169 G C 0.442 175.454 174.900 0.186 0.000 1.145 169 G CA -0.080 45.226 45.100 0.343 0.000 0.791 169 G HN 0.005 nan 8.290 nan 0.000 0.530 170 L N -0.198 121.119 121.223 0.157 0.000 2.334 170 L HA 0.381 4.721 4.340 0.001 0.000 0.272 170 L C 0.498 177.400 176.870 0.053 0.000 1.020 170 L CA -0.986 53.894 54.840 0.066 0.000 0.812 170 L CB 1.834 43.904 42.059 0.020 0.000 1.264 170 L HN -0.070 nan 8.230 nan 0.000 0.439 171 D N 0.643 121.060 120.400 0.028 0.000 2.137 171 D HA -0.043 4.597 4.640 0.001 0.000 0.202 171 D C 0.276 176.583 176.300 0.012 0.000 0.970 171 D CA 1.140 55.154 54.000 0.022 0.000 0.837 171 D CB 0.544 41.351 40.800 0.012 0.000 0.981 171 D HN 0.659 nan 8.370 nan 0.000 0.475 172 E N 0.342 120.540 120.200 -0.003 0.000 2.393 172 E HA 0.513 4.863 4.350 0.001 0.000 0.273 172 E C -2.937 173.644 176.600 -0.032 0.000 0.918 172 E CA -2.221 54.170 56.400 -0.015 0.000 0.773 172 E CB 1.632 31.321 29.700 -0.018 0.000 1.275 172 E HN -0.314 nan 8.360 nan 0.000 0.451 173 P HA -0.035 nan 4.420 nan 0.000 0.261 173 P C -0.809 176.450 177.300 -0.068 0.000 1.183 173 P CA -0.238 62.822 63.100 -0.066 0.000 0.761 173 P CB 0.170 31.831 31.700 -0.065 0.000 0.785 174 L N 5.368 126.539 121.223 -0.087 0.000 2.331 174 L HA 0.325 4.665 4.340 0.001 0.000 0.278 174 L C -0.646 176.172 176.870 -0.088 0.000 1.106 174 L CA -0.058 54.731 54.840 -0.084 0.000 0.824 174 L CB 0.010 42.009 42.059 -0.100 0.000 1.142 174 L HN 0.293 nan 8.230 nan 0.000 0.443 175 L N 5.781 126.966 121.223 -0.063 0.000 2.454 175 L HA 0.416 4.756 4.340 0.001 0.000 0.258 175 L C -0.773 176.094 176.870 -0.005 0.000 1.025 175 L CA -0.550 54.265 54.840 -0.042 0.000 0.901 175 L CB 0.399 42.437 42.059 -0.033 0.000 1.210 175 L HN 0.522 nan 8.230 nan 0.000 0.457 176 K N 3.302 123.708 120.400 0.011 0.000 2.297 176 K HA 0.288 4.609 4.320 0.001 0.000 0.286 176 K C -0.433 176.285 176.600 0.197 0.000 1.053 176 K CA -0.236 56.096 56.287 0.075 0.000 0.940 176 K CB 0.909 33.439 32.500 0.051 0.000 1.019 176 K HN 0.583 nan 8.250 nan 0.000 0.475 177 H N 0.812 119.930 119.070 0.081 0.000 2.488 177 H HA 0.309 4.865 4.556 0.001 0.000 0.347 177 H C -0.943 174.513 175.328 0.213 0.000 1.174 177 H CA -0.589 55.529 56.048 0.116 0.000 1.307 177 H CB 1.213 30.995 29.762 0.033 0.000 1.517 177 H HN 0.602 nan 8.280 nan 0.000 0.554 178 W N 2.173 123.435 121.300 -0.062 0.000 3.707 178 W HA 0.169 4.830 4.660 0.001 0.000 0.294 178 W C -1.581 174.857 176.519 -0.135 0.000 1.248 178 W CA -0.509 56.801 57.345 -0.058 0.000 1.217 178 W CB 0.893 30.349 29.460 -0.007 0.000 1.306 178 W HN 0.678 nan 8.180 nan 0.000 0.532 179 E N 5.889 125.354 120.200 -1.225 0.000 2.931 179 E HA 0.107 4.458 4.350 0.001 0.000 0.327 179 E C 0.372 175.914 176.600 -1.765 0.000 1.078 179 E CA -0.097 55.646 56.400 -1.094 0.000 0.974 179 E CB -1.026 28.247 29.700 -0.713 0.000 1.338 179 E HN 0.685 nan 8.360 nan 0.000 0.395 180 F N -0.643 118.061 119.950 -2.077 0.000 2.460 180 F HA -0.467 4.060 4.527 0.001 0.000 0.601 180 F C -0.155 175.385 175.800 -0.435 0.000 0.582 180 F CA 2.301 59.814 58.000 -0.811 0.000 1.042 180 F CB -1.314 37.568 39.000 -0.197 0.000 1.462 180 F HN 0.335 nan 8.300 nan 0.000 0.250 181 D N 0.000 119.876 120.400 -0.873 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.741 54.000 -0.432 0.000 0.868 181 D CB 0.000 40.824 40.800 0.040 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683