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 2gc9_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTKTFKTLD DFLGTHFIYT YDNGWEYEWY AKNDHTVDYR IHGGXVAGRW DATA SEQUENCE VTDQKADIVX LTEGIYKISW TEPTGTDVAL DFXPNEKKLH GTIFFPKWVE DATA SEQUENCE EHPEITVTYQ NEHIDLXEQS REKYATYPKL VVPEFANITY XGDAGQNNED DATA SEQUENCE VISEAPYKEX P 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.127 45.100 0.044 0.000 0.502 3 K N 1.211 121.619 120.400 0.014 0.000 2.469 3 K HA 0.290 4.609 4.320 -0.002 0.000 0.274 3 K C -0.332 176.273 176.600 0.009 0.000 0.983 3 K CA -0.048 56.215 56.287 -0.041 0.000 0.974 3 K CB 0.054 32.459 32.500 -0.159 0.000 0.913 3 K HN 0.443 nan 8.250 nan 0.000 0.493 4 T N 3.624 118.196 114.554 0.030 0.000 2.779 4 T HA 0.144 4.493 4.350 -0.002 0.000 0.296 4 T C -0.425 174.333 174.700 0.098 0.000 0.938 4 T CA -0.273 61.903 62.100 0.126 0.000 1.119 4 T CB -0.262 68.666 68.868 0.100 0.000 0.891 4 T HN 0.298 nan 8.240 nan 0.000 0.526 5 F N 3.259 123.312 119.950 0.171 0.000 2.472 5 F HA 0.275 4.801 4.527 -0.001 0.000 0.364 5 F C 1.536 177.480 175.800 0.240 0.000 1.090 5 F CA -0.125 58.028 58.000 0.254 0.000 1.188 5 F CB 0.760 40.002 39.000 0.403 0.000 1.105 5 F HN 0.552 nan 8.300 nan 0.000 0.536 6 K N 0.173 120.777 120.400 0.339 0.000 2.511 6 K HA 0.121 4.440 4.320 -0.002 0.000 0.206 6 K C 0.430 177.174 176.600 0.239 0.000 1.333 6 K CA 0.283 56.708 56.287 0.231 0.000 0.957 6 K CB 0.876 33.456 32.500 0.133 0.000 1.172 6 K HN 0.657 nan 8.250 nan 0.000 0.547 7 T N -1.803 112.932 114.554 0.302 0.000 2.910 7 T HA 0.274 4.623 4.350 -0.002 0.000 0.287 7 T C 0.733 175.696 174.700 0.439 0.000 1.050 7 T CA -0.849 61.420 62.100 0.282 0.000 1.011 7 T CB 1.491 70.464 68.868 0.174 0.000 1.195 7 T HN -0.107 nan 8.240 nan 0.000 0.540 8 L N 0.651 122.094 121.223 0.367 0.000 2.083 8 L HA 0.077 4.416 4.340 -0.002 0.000 0.209 8 L C 1.876 178.893 176.870 0.245 0.000 1.083 8 L CA 1.956 57.016 54.840 0.366 0.000 0.752 8 L CB -1.191 41.030 42.059 0.269 0.000 0.899 8 L HN 0.765 nan 8.230 nan 0.000 0.433 9 D N -0.356 120.150 120.400 0.177 0.000 2.178 9 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 9 D C 1.735 178.090 176.300 0.091 0.000 0.980 9 D CA 1.111 55.178 54.000 0.111 0.000 0.842 9 D CB -0.088 40.759 40.800 0.077 0.000 0.948 9 D HN 0.396 nan 8.370 nan 0.000 0.472 10 D N -0.695 119.779 120.400 0.123 0.000 2.144 10 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 10 D C 1.757 178.152 176.300 0.158 0.000 0.984 10 D CA 0.495 54.525 54.000 0.050 0.000 0.834 10 D CB -0.294 40.536 40.800 0.050 0.000 0.955 10 D HN 0.241 nan 8.370 nan 0.000 0.465 11 F N 1.331 121.310 119.950 0.049 0.000 2.118 11 F HA 0.078 4.604 4.527 -0.002 0.000 0.293 11 F C 0.784 176.596 175.800 0.020 0.000 1.102 11 F CA 0.316 58.285 58.000 -0.051 0.000 1.247 11 F CB -0.219 38.228 39.000 -0.922 0.000 1.017 11 F HN -0.220 nan 8.300 nan 0.000 0.475 12 L N 0.884 122.090 121.223 -0.029 0.000 2.525 12 L HA 0.159 4.498 4.340 -0.002 0.000 0.278 12 L C 1.496 178.288 176.870 -0.129 0.000 1.218 12 L CA 0.769 55.534 54.840 -0.125 0.000 0.878 12 L CB -0.464 41.588 42.059 -0.011 0.000 1.127 12 L HN 0.605 nan 8.230 nan 0.000 0.492 13 G N 1.754 110.448 108.800 -0.176 0.000 2.175 13 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 13 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 13 G C 0.333 175.280 174.900 0.078 0.000 0.982 13 G CA 0.120 45.214 45.100 -0.010 0.000 0.641 13 G HN 0.572 nan 8.290 nan 0.000 0.527 14 T N 0.840 115.345 114.554 -0.081 0.000 2.856 14 T HA 0.484 4.833 4.350 -0.002 0.000 0.292 14 T C -0.161 174.528 174.700 -0.019 0.000 0.980 14 T CA -0.010 61.996 62.100 -0.156 0.000 1.091 14 T CB 1.328 69.971 68.868 -0.376 0.000 0.936 14 T HN 0.394 nan 8.240 nan 0.000 0.503 15 H N 2.794 121.776 119.070 -0.146 0.000 2.504 15 H HA 0.472 5.027 4.556 -0.002 0.000 0.322 15 H C -1.242 174.123 175.328 0.062 0.000 1.055 15 H CA -0.949 55.160 56.048 0.100 0.000 1.231 15 H CB 0.370 30.181 29.762 0.081 0.000 1.417 15 H HN 0.424 nan 8.280 nan 0.000 0.472 16 F N 4.799 125.076 119.950 0.544 0.000 2.538 16 F HA 0.463 4.989 4.527 -0.001 0.000 0.325 16 F C -0.127 175.940 175.800 0.444 0.000 1.066 16 F CA -0.844 57.464 58.000 0.513 0.000 0.946 16 F CB 1.632 41.085 39.000 0.755 0.000 1.199 16 F HN 0.338 nan 8.300 nan 0.000 0.473 17 I N 2.534 123.449 120.570 0.574 0.000 2.545 17 I HA 0.457 4.626 4.170 -0.002 0.000 0.292 17 I C -1.371 174.977 176.117 0.385 0.000 1.040 17 I CA -1.048 60.456 61.300 0.340 0.000 1.068 17 I CB 1.958 40.036 38.000 0.130 0.000 1.251 17 I HN 0.594 nan 8.210 nan 0.000 0.424 18 Y N 1.717 122.152 120.300 0.225 0.000 2.597 18 Y HA 0.747 5.295 4.550 -0.002 0.000 0.340 18 Y C -0.977 174.951 175.900 0.047 0.000 1.097 18 Y CA -1.116 57.028 58.100 0.074 0.000 1.037 18 Y CB 1.516 39.924 38.460 -0.086 0.000 1.305 18 Y HN 0.309 nan 8.280 nan 0.000 0.463 19 T N 2.441 117.096 114.554 0.169 0.000 2.815 19 T HA 0.363 4.712 4.350 -0.002 0.000 0.289 19 T C -1.042 173.727 174.700 0.116 0.000 1.000 19 T CA -0.589 61.604 62.100 0.154 0.000 0.958 19 T CB 0.081 69.033 68.868 0.140 0.000 0.944 19 T HN 0.504 nan 8.240 nan 0.000 0.442 20 Y N 1.688 122.130 120.300 0.237 0.000 2.426 20 Y HA 0.041 4.590 4.550 -0.001 0.000 0.344 20 Y C 1.822 177.746 175.900 0.040 0.000 1.256 20 Y CA -0.202 57.959 58.100 0.101 0.000 1.451 20 Y CB 0.426 38.918 38.460 0.055 0.000 1.342 20 Y HN 0.611 nan 8.280 nan 0.000 0.600 21 D N 0.600 121.104 120.400 0.173 0.000 2.221 21 D HA -0.190 4.449 4.640 -0.002 0.000 0.204 21 D C 1.480 177.796 176.300 0.027 0.000 0.982 21 D CA 1.494 55.541 54.000 0.078 0.000 0.857 21 D CB -0.264 40.573 40.800 0.061 0.000 0.934 21 D HN 0.625 nan 8.370 nan 0.000 0.475 22 N N -0.315 118.361 118.700 -0.040 0.000 2.515 22 N HA -0.016 4.723 4.740 -0.002 0.000 0.185 22 N C 1.420 176.922 175.510 -0.014 0.000 1.109 22 N CA 1.273 54.245 53.050 -0.130 0.000 0.903 22 N CB 0.149 38.386 38.487 -0.417 0.000 0.969 22 N HN 0.208 nan 8.380 nan 0.000 0.450 23 G N -1.789 107.081 108.800 0.116 0.000 2.218 23 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 23 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 23 G C -0.565 174.576 174.900 0.400 0.000 0.994 23 G CA -0.193 45.036 45.100 0.215 0.000 0.637 23 G HN 0.195 nan 8.290 nan 0.000 0.505 24 W N 1.952 123.390 121.300 0.231 0.000 2.264 24 W HA 0.582 5.243 4.660 0.001 0.000 0.331 24 W C 0.675 177.421 176.519 0.378 0.000 1.364 24 W CA -0.408 57.124 57.345 0.312 0.000 1.253 24 W CB 0.280 29.996 29.460 0.428 0.000 1.215 24 W HN 0.317 nan 8.180 nan 0.000 0.561 25 E N 2.505 122.975 120.200 0.451 0.000 2.199 25 E HA 0.357 4.706 4.350 -0.002 0.000 0.265 25 E C -1.708 175.018 176.600 0.211 0.000 0.882 25 E CA -0.632 55.943 56.400 0.291 0.000 0.759 25 E CB 1.031 30.839 29.700 0.181 0.000 1.148 25 E HN 0.302 nan 8.360 nan 0.000 0.412 26 Y N 1.501 121.736 120.300 -0.108 0.000 2.485 26 Y HA 0.317 4.865 4.550 -0.002 0.000 0.345 26 Y C -0.302 175.535 175.900 -0.107 0.000 0.998 26 Y CA -0.841 57.185 58.100 -0.123 0.000 1.059 26 Y CB 2.091 40.320 38.460 -0.385 0.000 1.234 26 Y HN 0.494 nan 8.280 nan 0.000 0.461 27 E N 2.479 122.917 120.200 0.396 0.000 2.199 27 E HA 0.358 4.707 4.350 -0.002 0.000 0.265 27 E C -2.025 175.004 176.600 0.716 0.000 0.882 27 E CA -0.648 56.046 56.400 0.490 0.000 0.759 27 E CB 1.363 31.378 29.700 0.526 0.000 1.148 27 E HN 0.682 nan 8.360 nan 0.000 0.412 28 W N 5.488 127.165 121.300 0.628 0.000 3.256 28 W HA 0.423 5.082 4.660 -0.001 0.000 0.324 28 W C -2.226 174.741 176.519 0.747 0.000 1.196 28 W CA -0.683 57.081 57.345 0.698 0.000 1.206 28 W CB 1.484 31.425 29.460 0.803 0.000 1.385 28 W HN 0.501 nan 8.180 nan 0.000 0.522 29 Y N 4.747 124.901 120.300 -0.242 0.000 2.354 29 Y HA 0.679 5.228 4.550 -0.002 0.000 0.330 29 Y C -0.728 174.688 175.900 -0.806 0.000 1.011 29 Y CA -1.586 56.330 58.100 -0.307 0.000 1.099 29 Y CB 1.542 39.839 38.460 -0.271 0.000 1.179 29 Y HN 0.589 nan 8.280 nan 0.000 0.442 30 A N 6.932 129.204 122.820 -0.913 0.000 2.807 30 A HA 0.254 4.573 4.320 -0.002 0.000 0.307 30 A C 1.233 178.177 177.584 -1.067 0.000 1.532 30 A CA -0.263 51.228 52.037 -0.912 0.000 1.215 30 A CB -0.298 18.355 19.000 -0.577 0.000 1.127 30 A HN 0.968 nan 8.150 nan 0.000 0.543 31 K N 1.540 121.185 120.400 -1.259 0.000 2.097 31 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 31 K C 0.631 176.898 176.600 -0.555 0.000 1.050 31 K CA 1.813 57.388 56.287 -1.187 0.000 0.938 31 K CB -0.025 32.008 32.500 -0.778 0.000 0.718 31 K HN 0.938 nan 8.250 nan 0.000 0.442 32 N N -1.782 116.654 118.700 -0.440 0.000 3.378 32 N HA -0.034 4.705 4.740 -0.002 0.000 0.294 32 N C -0.506 174.887 175.510 -0.195 0.000 1.544 32 N CA -0.186 52.698 53.050 -0.277 0.000 0.872 32 N CB 0.205 38.529 38.487 -0.271 0.000 1.670 32 N HN -0.104 nan 8.380 nan 0.000 0.551 33 D N -1.669 118.698 120.400 -0.055 0.000 2.351 33 D HA -0.187 4.452 4.640 -0.002 0.000 0.216 33 D C 0.452 176.845 176.300 0.156 0.000 0.968 33 D CA 1.532 55.586 54.000 0.091 0.000 0.899 33 D CB -0.532 40.361 40.800 0.155 0.000 0.907 33 D HN 0.761 nan 8.370 nan 0.000 0.514 34 H N -2.810 116.270 119.070 0.017 0.000 3.124 34 H HA 0.349 4.904 4.556 -0.002 0.000 0.250 34 H C -0.835 174.491 175.328 -0.003 0.000 1.184 34 H CA -0.487 55.582 56.048 0.034 0.000 1.013 34 H CB -0.235 29.547 29.762 0.034 0.000 1.891 34 H HN -0.127 nan 8.280 nan 0.000 0.687 35 T N 2.083 116.460 114.554 -0.295 0.000 2.971 35 T HA 0.452 4.801 4.350 -0.002 0.000 0.304 35 T C -0.421 174.060 174.700 -0.365 0.000 1.038 35 T CA -0.566 61.345 62.100 -0.314 0.000 1.007 35 T CB 2.538 71.152 68.868 -0.423 0.000 1.055 35 T HN 0.322 nan 8.240 nan 0.000 0.451 36 V N -0.360 119.337 119.914 -0.362 0.000 2.735 36 V HA 0.906 5.025 4.120 -0.002 0.000 0.310 36 V C -1.466 174.398 176.094 -0.383 0.000 1.061 36 V CA -0.882 61.097 62.300 -0.535 0.000 0.913 36 V CB 2.239 33.702 31.823 -0.600 0.000 1.005 36 V HN 0.701 nan 8.190 nan 0.000 0.428 37 D N 3.061 123.245 120.400 -0.360 0.000 2.350 37 D HA 0.774 5.413 4.640 -0.002 0.000 0.245 37 D C -0.997 175.333 176.300 0.049 0.000 1.036 37 D CA 0.285 54.219 54.000 -0.110 0.000 0.848 37 D CB 1.914 42.732 40.800 0.030 0.000 1.307 37 D HN 0.904 nan 8.370 nan 0.000 0.469 38 Y N -1.382 118.971 120.300 0.089 0.000 2.624 38 Y HA 0.649 5.199 4.550 -0.001 0.000 0.334 38 Y C -1.300 174.779 175.900 0.298 0.000 1.155 38 Y CA -1.333 56.926 58.100 0.265 0.000 1.046 38 Y CB 1.606 40.363 38.460 0.495 0.000 1.316 38 Y HN 0.267 nan 8.280 nan 0.000 0.457 39 R N 2.604 123.367 120.500 0.438 0.000 2.574 39 R HA 0.699 5.038 4.340 -0.002 0.000 0.288 39 R C -2.069 174.226 176.300 -0.008 0.000 1.004 39 R CA -0.731 55.460 56.100 0.152 0.000 0.895 39 R CB 1.643 31.896 30.300 -0.078 0.000 1.191 39 R HN 0.904 nan 8.270 nan 0.000 0.444 40 I N 4.560 125.027 120.570 -0.172 0.000 2.321 40 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 40 I C 0.774 176.659 176.117 -0.386 0.000 0.998 40 I CA -0.678 60.390 61.300 -0.388 0.000 1.227 40 I CB 1.566 39.296 38.000 -0.451 0.000 1.368 40 I HN 0.681 nan 8.210 nan 0.000 0.466 41 H N 4.341 123.323 119.070 -0.146 0.000 2.639 41 H HA 0.313 4.868 4.556 -0.002 0.000 0.267 41 H C 0.769 176.058 175.328 -0.065 0.000 0.958 41 H CA 0.196 56.198 56.048 -0.077 0.000 1.221 41 H CB 1.523 31.260 29.762 -0.041 0.000 1.446 41 H HN 0.715 nan 8.280 nan 0.000 0.512 42 G N -0.819 107.996 108.800 0.026 0.000 2.733 42 G HA2 0.490 4.449 3.960 -0.002 0.000 0.297 42 G HA3 0.490 4.449 3.960 -0.002 0.000 0.297 42 G C -0.526 174.338 174.900 -0.061 0.000 1.422 42 G CA -0.071 45.044 45.100 0.025 0.000 0.942 42 G HN 0.469 nan 8.290 nan 0.000 0.510 46 A N 0.628 123.311 122.820 -0.229 0.000 2.540 46 A HA 0.580 4.899 4.320 -0.002 0.000 0.239 46 A C 1.737 179.258 177.584 -0.105 0.000 1.061 46 A CA 1.467 53.403 52.037 -0.169 0.000 0.758 46 A CB -0.202 18.727 19.000 -0.118 0.000 0.991 46 A HN 2.471 nan 8.150 nan 0.000 0.502 47 G N 1.245 109.986 108.800 -0.099 0.000 2.254 47 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.225 47 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.225 47 G C 0.555 175.505 174.900 0.083 0.000 1.003 47 G CA 0.356 45.439 45.100 -0.029 0.000 0.622 47 G HN 1.097 nan 8.290 nan 0.000 0.507 48 R N 0.907 121.440 120.500 0.054 0.000 2.543 48 R HA 0.481 4.820 4.340 -0.002 0.000 0.277 48 R C 0.255 176.700 176.300 0.241 0.000 1.074 48 R CA 0.125 56.302 56.100 0.129 0.000 1.076 48 R CB 0.203 30.544 30.300 0.069 0.000 0.993 48 R HN 0.683 nan 8.270 nan 0.000 0.459 49 W N 2.028 123.308 121.300 -0.032 0.000 3.074 49 W HA 0.576 5.235 4.660 -0.002 0.000 0.332 49 W C -2.293 174.191 176.519 -0.058 0.000 1.253 49 W CA -0.944 56.343 57.345 -0.096 0.000 1.180 49 W CB 0.518 29.901 29.460 -0.129 0.000 1.445 49 W HN 0.278 nan 8.180 nan 0.000 0.573 50 V N 1.850 121.685 119.914 -0.133 0.000 2.891 50 V HA 0.574 4.693 4.120 -0.002 0.000 0.304 50 V C -0.197 175.810 176.094 -0.145 0.000 1.171 50 V CA -0.526 61.594 62.300 -0.300 0.000 0.943 50 V CB 1.857 33.254 31.823 -0.710 0.000 1.037 50 V HN 0.752 nan 8.190 nan 0.000 0.427 51 T N -0.917 113.620 114.554 -0.027 0.000 2.907 51 T HA 0.631 4.980 4.350 -0.002 0.000 0.292 51 T C -0.373 174.282 174.700 -0.076 0.000 1.043 51 T CA -0.412 61.688 62.100 -0.001 0.000 1.003 51 T CB 1.825 70.776 68.868 0.138 0.000 1.084 51 T HN 0.717 nan 8.240 nan 0.000 0.483 52 D N -0.184 120.160 120.400 -0.094 0.000 2.772 52 D HA -0.143 4.496 4.640 -0.002 0.000 0.233 52 D C 0.010 176.247 176.300 -0.104 0.000 1.143 52 D CA 0.928 54.867 54.000 -0.102 0.000 0.700 52 D CB -0.755 40.007 40.800 -0.064 0.000 1.076 52 D HN 0.800 nan 8.370 nan 0.000 0.430 53 Q N 0.706 120.415 119.800 -0.151 0.000 2.281 53 Q HA 0.182 4.521 4.340 -0.002 0.000 0.267 53 Q C -0.554 175.374 176.000 -0.120 0.000 1.053 53 Q CA -0.027 55.684 55.803 -0.153 0.000 0.905 53 Q CB 0.674 29.236 28.738 -0.293 0.000 1.195 53 Q HN -0.042 nan 8.270 nan 0.000 0.398 54 K N 2.136 122.534 120.400 -0.004 0.000 2.350 54 K HA 0.720 5.039 4.320 -0.002 0.000 0.279 54 K C -0.431 176.254 176.600 0.141 0.000 1.027 54 K CA 0.259 56.593 56.287 0.079 0.000 0.969 54 K CB 0.843 33.418 32.500 0.124 0.000 0.954 54 K HN 0.753 nan 8.250 nan 0.000 0.474 55 A N 1.537 124.465 122.820 0.181 0.000 2.587 55 A HA 0.545 4.864 4.320 -0.002 0.000 0.293 55 A C -1.344 176.400 177.584 0.266 0.000 1.087 55 A CA -0.863 51.349 52.037 0.291 0.000 0.692 55 A CB 1.567 20.773 19.000 0.342 0.000 1.291 55 A HN 0.769 nan 8.150 nan 0.000 0.407 56 D N 0.602 121.167 120.400 0.275 0.000 2.249 56 D HA 0.581 5.220 4.640 -0.002 0.000 0.246 56 D C -0.733 175.713 176.300 0.242 0.000 1.114 56 D CA 0.184 54.315 54.000 0.218 0.000 0.854 56 D CB 0.397 41.298 40.800 0.170 0.000 1.132 56 D HN 0.377 nan 8.370 nan 0.000 0.461 57 I N 5.001 125.704 120.570 0.221 0.000 2.447 57 I HA 0.377 4.546 4.170 -0.002 0.000 0.287 57 I C -0.247 175.981 176.117 0.185 0.000 1.023 57 I CA -0.968 60.473 61.300 0.236 0.000 1.083 57 I CB 1.525 39.694 38.000 0.282 0.000 1.245 57 I HN 0.257 nan 8.210 nan 0.000 0.434 61 T N -0.376 114.080 114.554 -0.165 0.000 2.802 61 T HA 0.194 4.543 4.350 -0.002 0.000 0.311 61 T C -1.688 172.906 174.700 -0.175 0.000 1.405 61 T CA -0.408 61.616 62.100 -0.126 0.000 1.016 61 T CB 2.019 70.831 68.868 -0.093 0.000 1.352 61 T HN 0.170 nan 8.240 nan 0.000 0.498 62 E N 0.767 120.907 120.200 -0.101 0.000 2.905 62 E HA 0.215 4.564 4.350 -0.002 0.000 0.240 62 E C 1.207 177.736 176.600 -0.118 0.000 0.990 62 E CA 1.642 57.998 56.400 -0.073 0.000 0.954 62 E CB -0.667 29.028 29.700 -0.008 0.000 0.908 62 E HN 1.130 nan 8.360 nan 0.000 0.532 63 G N 4.060 112.745 108.800 -0.192 0.000 2.159 63 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.256 63 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.256 63 G C 0.157 174.811 174.900 -0.410 0.000 0.977 63 G CA 0.266 45.294 45.100 -0.119 0.000 0.652 63 G HN 0.550 nan 8.290 nan 0.000 0.531 64 I N 0.001 120.132 120.570 -0.733 0.000 2.436 64 I HA 0.568 4.737 4.170 -0.002 0.000 0.289 64 I C -0.723 174.897 176.117 -0.828 0.000 1.010 64 I CA -1.241 59.723 61.300 -0.560 0.000 1.098 64 I CB 1.660 39.500 38.000 -0.267 0.000 1.266 64 I HN 0.012 nan 8.210 nan 0.000 0.434 65 Y N 4.513 124.668 120.300 -0.241 0.000 2.391 65 Y HA 0.470 5.019 4.550 -0.002 0.000 0.341 65 Y C -0.186 175.574 175.900 -0.232 0.000 0.965 65 Y CA -0.877 56.993 58.100 -0.383 0.000 1.067 65 Y CB 1.927 39.749 38.460 -1.063 0.000 1.199 65 Y HN 0.396 nan 8.280 nan 0.000 0.450 66 K N 3.532 123.928 120.400 -0.007 0.000 2.244 66 K HA 0.751 5.070 4.320 -0.002 0.000 0.260 66 K C -1.763 174.911 176.600 0.123 0.000 0.951 66 K CA -0.591 55.717 56.287 0.036 0.000 0.826 66 K CB 0.824 33.327 32.500 0.005 0.000 1.108 66 K HN 0.671 nan 8.250 nan 0.000 0.433 67 I N 2.606 123.288 120.570 0.187 0.000 2.418 67 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 67 I C -0.889 175.400 176.117 0.286 0.000 1.008 67 I CA -0.251 61.255 61.300 0.343 0.000 1.104 67 I CB 2.143 40.501 38.000 0.596 0.000 1.264 67 I HN 0.436 nan 8.210 nan 0.000 0.438 68 S N 5.422 121.300 115.700 0.297 0.000 2.502 68 S HA 0.782 5.251 4.470 -0.002 0.000 0.304 68 S C -1.316 173.510 174.600 0.376 0.000 1.097 68 S CA -0.706 57.611 58.200 0.195 0.000 1.045 68 S CB 1.121 64.390 63.200 0.115 0.000 1.019 68 S HN 0.660 nan 8.310 nan 0.000 0.481 69 W N 0.648 122.033 121.300 0.141 0.000 3.074 69 W HA 0.769 5.429 4.660 -0.000 0.000 0.332 69 W C -1.336 175.259 176.519 0.127 0.000 1.253 69 W CA -0.706 56.727 57.345 0.148 0.000 1.180 69 W CB 0.821 30.401 29.460 0.201 0.000 1.445 69 W HN 0.511 nan 8.180 nan 0.000 0.573 70 T N 1.303 116.091 114.554 0.390 0.000 2.893 70 T HA 0.521 4.870 4.350 -0.002 0.000 0.291 70 T C -1.120 173.809 174.700 0.381 0.000 1.028 70 T CA -0.396 61.860 62.100 0.259 0.000 0.995 70 T CB 1.388 70.344 68.868 0.147 0.000 1.051 70 T HN 0.593 nan 8.240 nan 0.000 0.470 71 E N 3.187 123.580 120.200 0.323 0.000 2.235 71 E HA 0.327 4.676 4.350 -0.002 0.000 0.265 71 E C -1.761 174.987 176.600 0.246 0.000 0.940 71 E CA -2.321 54.285 56.400 0.344 0.000 0.819 71 E CB 1.642 31.578 29.700 0.392 0.000 1.206 71 E HN 0.318 nan 8.360 nan 0.000 0.409 72 P HA -0.187 nan 4.420 nan 0.000 0.219 72 P C 1.218 178.669 177.300 0.252 0.000 1.146 72 P CA 1.477 64.688 63.100 0.185 0.000 0.808 72 P CB -0.033 31.750 31.700 0.138 0.000 0.779 73 T N -5.405 109.339 114.554 0.317 0.000 3.035 73 T HA 0.171 4.520 4.350 -0.002 0.000 0.268 73 T C 1.664 176.636 174.700 0.455 0.000 1.109 73 T CA 0.917 63.304 62.100 0.478 0.000 1.119 73 T CB -0.875 68.185 68.868 0.320 0.000 0.900 73 T HN 0.252 nan 8.240 nan 0.000 0.503 74 G N 0.561 109.537 108.800 0.293 0.000 2.176 74 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.232 74 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.232 74 G C 0.218 175.208 174.900 0.150 0.000 0.986 74 G CA 0.024 45.259 45.100 0.225 0.000 0.643 74 G HN 0.702 nan 8.290 nan 0.000 0.522 75 T N 2.284 116.922 114.554 0.140 0.000 2.916 75 T HA 0.463 4.812 4.350 -0.002 0.000 0.303 75 T C -0.244 174.465 174.700 0.015 0.000 1.025 75 T CA 0.328 62.455 62.100 0.044 0.000 1.142 75 T CB 1.196 70.074 68.868 0.015 0.000 0.947 75 T HN 0.249 nan 8.240 nan 0.000 0.544 76 D N 1.746 122.127 120.400 -0.031 0.000 2.185 76 D HA 0.580 5.219 4.640 -0.002 0.000 0.247 76 D C -0.649 175.570 176.300 -0.136 0.000 1.027 76 D CA -0.310 53.652 54.000 -0.063 0.000 0.861 76 D CB 1.996 42.747 40.800 -0.082 0.000 1.202 76 D HN 0.180 nan 8.370 nan 0.000 0.453 77 V N 0.496 120.174 119.914 -0.395 0.000 2.686 77 V HA 0.728 4.847 4.120 -0.002 0.000 0.306 77 V C -0.654 175.161 176.094 -0.464 0.000 1.065 77 V CA -0.873 61.038 62.300 -0.649 0.000 0.894 77 V CB 1.904 32.814 31.823 -1.521 0.000 1.004 77 V HN 0.718 nan 8.190 nan 0.000 0.424 78 A N 5.915 128.558 122.820 -0.295 0.000 2.375 78 A HA 0.862 5.181 4.320 -0.002 0.000 0.291 78 A C -1.075 176.383 177.584 -0.210 0.000 1.160 78 A CA -0.389 51.547 52.037 -0.168 0.000 0.747 78 A CB 0.715 19.695 19.000 -0.034 0.000 1.170 78 A HN 0.760 nan 8.150 nan 0.000 0.458 79 L N 1.809 122.927 121.223 -0.175 0.000 2.317 79 L HA 0.528 4.867 4.340 -0.002 0.000 0.281 79 L C -1.101 175.682 176.870 -0.145 0.000 1.024 79 L CA -0.775 53.923 54.840 -0.235 0.000 0.810 79 L CB 2.042 43.951 42.059 -0.250 0.000 1.240 79 L HN 0.629 nan 8.230 nan 0.000 0.427 80 D N 2.380 122.629 120.400 -0.251 0.000 2.471 80 D HA 0.495 5.134 4.640 -0.002 0.000 0.245 80 D C -0.628 175.508 176.300 -0.274 0.000 1.116 80 D CA -0.170 53.728 54.000 -0.169 0.000 0.853 80 D CB 1.380 42.088 40.800 -0.153 0.000 1.123 80 D HN 0.064 nan 8.370 nan 0.000 0.540 84 N N 1.229 119.998 118.700 0.115 0.000 2.453 84 N HA -0.058 4.681 4.740 -0.002 0.000 0.183 84 N C 0.995 176.569 175.510 0.107 0.000 1.041 84 N CA 1.069 54.221 53.050 0.171 0.000 0.900 84 N CB 0.211 38.806 38.487 0.181 0.000 0.961 84 N HN 0.589 nan 8.380 nan 0.000 0.443 85 E N 0.310 120.553 120.200 0.072 0.000 2.501 85 E HA 0.135 4.484 4.350 -0.002 0.000 0.201 85 E C -0.401 176.225 176.600 0.043 0.000 1.016 85 E CA -0.163 56.264 56.400 0.045 0.000 0.920 85 E CB 0.313 30.025 29.700 0.020 0.000 1.023 85 E HN 0.124 nan 8.360 nan 0.000 0.474 86 K N 1.003 121.443 120.400 0.067 0.000 3.071 86 K HA -0.229 4.090 4.320 -0.002 0.000 0.262 86 K C -0.315 176.308 176.600 0.038 0.000 0.977 86 K CA 0.612 56.946 56.287 0.079 0.000 0.721 86 K CB -0.988 31.563 32.500 0.085 0.000 1.293 86 K HN -0.050 nan 8.250 nan 0.000 0.475 87 K N 0.680 121.080 120.400 -0.001 0.000 2.477 87 K HA 0.712 5.031 4.320 -0.002 0.000 0.255 87 K C -1.404 175.099 176.600 -0.161 0.000 0.952 87 K CA -0.940 55.318 56.287 -0.048 0.000 0.826 87 K CB 1.739 34.237 32.500 -0.003 0.000 1.331 87 K HN 0.209 nan 8.250 nan 0.000 0.437 88 L N 1.022 122.081 121.223 -0.273 0.000 2.409 88 L HA 0.645 4.984 4.340 -0.002 0.000 0.255 88 L C -1.716 174.969 176.870 -0.309 0.000 1.027 88 L CA -0.655 53.875 54.840 -0.517 0.000 0.834 88 L CB 2.135 43.464 42.059 -1.217 0.000 1.426 88 L HN 0.814 nan 8.230 nan 0.000 0.411 89 H N 1.302 120.084 119.070 -0.481 0.000 2.744 89 H HA 0.583 5.137 4.556 -0.003 0.000 0.339 89 H C -1.218 173.834 175.328 -0.460 0.000 1.004 89 H CA -0.091 55.645 56.048 -0.521 0.000 1.257 89 H CB 1.957 31.293 29.762 -0.709 0.000 1.552 89 H HN 0.916 nan 8.280 nan 0.000 0.522 90 G N 2.567 111.069 108.800 -0.497 0.000 2.416 90 G HA2 0.431 4.390 3.960 -0.002 0.000 0.329 90 G HA3 0.431 4.390 3.960 -0.002 0.000 0.329 90 G C -0.921 173.706 174.900 -0.456 0.000 1.173 90 G CA -0.504 44.389 45.100 -0.344 0.000 0.929 90 G HN 0.527 nan 8.290 nan 0.000 0.475 91 T N 2.136 116.460 114.554 -0.384 0.000 2.815 91 T HA 0.468 4.817 4.350 -0.002 0.000 0.289 91 T C -0.077 174.231 174.700 -0.652 0.000 1.000 91 T CA -0.072 61.702 62.100 -0.544 0.000 0.958 91 T CB 0.859 69.421 68.868 -0.511 0.000 0.944 91 T HN 0.350 nan 8.240 nan 0.000 0.442 92 I N 3.319 123.456 120.570 -0.721 0.000 2.378 92 I HA 0.435 4.604 4.170 -0.002 0.000 0.291 92 I C -0.883 174.759 176.117 -0.793 0.000 0.992 92 I CA -0.873 59.990 61.300 -0.729 0.000 1.154 92 I CB 1.227 38.771 38.000 -0.760 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.448 93 F N 6.157 125.831 119.950 -0.459 0.000 2.293 93 F HA 0.424 4.950 4.527 -0.002 0.000 0.370 93 F C -0.205 175.430 175.800 -0.275 0.000 1.090 93 F CA -0.537 57.303 58.000 -0.267 0.000 1.133 93 F CB 0.166 39.071 39.000 -0.157 0.000 1.360 93 F HN 0.198 nan 8.300 nan 0.000 0.489 94 F N 3.638 123.622 119.950 0.057 0.000 2.412 94 F HA 0.409 4.935 4.527 -0.003 0.000 0.348 94 F C -1.920 173.850 175.800 -0.050 0.000 1.102 94 F CA -2.732 55.251 58.000 -0.028 0.000 1.196 94 F CB 0.290 39.247 39.000 -0.073 0.000 1.144 94 F HN 0.232 nan 8.300 nan 0.000 0.541 95 P HA 0.008 nan 4.420 nan 0.000 0.269 95 P C 0.492 177.767 177.300 -0.041 0.000 1.215 95 P CA -0.238 62.857 63.100 -0.008 0.000 0.780 95 P CB 0.758 32.475 31.700 0.027 0.000 0.898 96 K N 3.454 123.870 120.400 0.028 0.000 2.127 96 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 96 K C 1.630 178.254 176.600 0.040 0.000 1.047 96 K CA 1.981 58.297 56.287 0.048 0.000 0.927 96 K CB -0.982 31.576 32.500 0.097 0.000 0.716 96 K HN 0.670 nan 8.250 nan 0.000 0.450 97 W N -0.216 121.105 121.300 0.035 0.000 2.425 97 W HA -0.084 4.575 4.660 -0.001 0.000 0.277 97 W C 1.248 177.759 176.519 -0.014 0.000 1.231 97 W CA 0.778 58.143 57.345 0.034 0.000 1.248 97 W CB -0.796 28.752 29.460 0.147 0.000 1.117 97 W HN -0.108 nan 8.180 nan 0.000 0.568 98 V N 1.647 121.088 119.914 -0.788 0.000 2.427 98 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 98 V C 2.616 178.440 176.094 -0.451 0.000 1.051 98 V CA 2.459 64.280 62.300 -0.799 0.000 1.048 98 V CB -0.972 30.390 31.823 -0.768 0.000 0.666 98 V HN 0.196 nan 8.190 nan 0.000 0.456 99 E N 0.233 120.218 120.200 -0.358 0.000 2.110 99 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 99 E C 2.156 178.609 176.600 -0.245 0.000 0.988 99 E CA 1.464 57.696 56.400 -0.279 0.000 0.804 99 E CB 0.015 29.610 29.700 -0.174 0.000 0.745 99 E HN 0.715 nan 8.360 nan 0.000 0.458 100 E N -0.799 119.242 120.200 -0.264 0.000 2.107 100 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 100 E C 0.325 176.492 176.600 -0.720 0.000 0.982 100 E CA 0.671 56.788 56.400 -0.472 0.000 0.809 100 E CB 0.190 29.572 29.700 -0.532 0.000 0.756 100 E HN 0.339 nan 8.360 nan 0.000 0.459 101 H N -0.596 118.413 119.070 -0.101 0.000 2.439 101 H HA 0.141 4.697 4.556 -0.000 0.000 0.230 101 H C -1.953 173.335 175.328 -0.068 0.000 1.420 101 H CA -1.457 54.546 56.048 -0.076 0.000 1.305 101 H CB 0.726 30.430 29.762 -0.097 0.000 1.667 101 H HN 0.147 nan 8.280 nan 0.000 0.515 102 P HA -0.125 nan 4.420 nan 0.000 0.220 102 P C 1.566 178.832 177.300 -0.057 0.000 1.148 102 P CA 1.490 64.507 63.100 -0.138 0.000 0.803 102 P CB 0.268 31.847 31.700 -0.201 0.000 0.782 103 E N 0.680 120.873 120.200 -0.012 0.000 2.153 103 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 103 E C 1.983 178.600 176.600 0.028 0.000 0.988 103 E CA 1.267 57.668 56.400 0.002 0.000 0.811 103 E CB -1.551 28.155 29.700 0.010 0.000 0.746 103 E HN 0.308 nan 8.360 nan 0.000 0.466 104 I N 1.604 122.226 120.570 0.086 0.000 2.264 104 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 104 I C 2.948 179.131 176.117 0.110 0.000 1.111 104 I CA 2.063 63.436 61.300 0.122 0.000 1.382 104 I CB -0.345 37.823 38.000 0.280 0.000 1.060 104 I HN 0.524 nan 8.210 nan 0.000 0.418 105 T N -1.741 112.876 114.554 0.106 0.000 3.088 105 T HA 0.081 4.430 4.350 -0.002 0.000 0.259 105 T C 0.821 175.545 174.700 0.039 0.000 1.122 105 T CA 0.051 62.202 62.100 0.085 0.000 1.095 105 T CB -0.472 68.421 68.868 0.041 0.000 0.930 105 T HN 0.036 nan 8.240 nan 0.000 0.508 106 V N 2.412 122.333 119.914 0.012 0.000 2.287 106 V HA 0.520 4.639 4.120 -0.002 0.000 0.246 106 V C 0.415 176.524 176.094 0.025 0.000 1.165 106 V CA 0.030 62.338 62.300 0.013 0.000 1.088 106 V CB -0.762 31.055 31.823 -0.011 0.000 1.242 106 V HN 0.674 nan 8.190 nan 0.000 0.497 107 T N 2.643 117.226 114.554 0.048 0.000 2.658 107 T HA 0.281 4.630 4.350 -0.002 0.000 0.305 107 T C -1.705 173.008 174.700 0.021 0.000 1.551 107 T CA -0.477 61.660 62.100 0.061 0.000 0.985 107 T CB 1.017 69.853 68.868 -0.052 0.000 1.731 107 T HN 0.273 nan 8.240 nan 0.000 0.486 108 Y N 2.959 123.121 120.300 -0.230 0.000 2.640 108 Y HA 0.309 4.857 4.550 -0.002 0.000 0.355 108 Y C 1.590 177.260 175.900 -0.382 0.000 1.088 108 Y CA -0.436 57.188 58.100 -0.793 0.000 1.443 108 Y CB 0.274 38.214 38.460 -0.867 0.000 1.224 108 Y HN 0.795 nan 8.280 nan 0.000 0.516 109 Q N 3.601 123.220 119.800 -0.302 0.000 2.152 109 Q HA -0.277 4.062 4.340 -0.002 0.000 0.206 109 Q C 0.994 176.778 176.000 -0.360 0.000 0.985 109 Q CA 2.268 57.951 55.803 -0.200 0.000 0.863 109 Q CB 0.194 28.862 28.738 -0.118 0.000 0.904 109 Q HN 0.777 nan 8.270 nan 0.000 0.422 110 N N 0.373 118.619 118.700 -0.755 0.000 2.272 110 N HA -0.149 4.590 4.740 -0.002 0.000 0.185 110 N C 0.803 175.936 175.510 -0.629 0.000 1.014 110 N CA 1.328 53.938 53.050 -0.733 0.000 0.870 110 N CB 0.037 37.907 38.487 -1.028 0.000 0.975 110 N HN 0.306 nan 8.380 nan 0.000 0.433 111 E N -0.501 119.260 120.200 -0.732 0.000 2.479 111 E HA 0.034 4.383 4.350 -0.002 0.000 0.193 111 E C 0.022 176.153 176.600 -0.782 0.000 1.049 111 E CA 0.457 56.449 56.400 -0.681 0.000 0.870 111 E CB 0.114 29.396 29.700 -0.696 0.000 0.944 111 E HN 0.569 nan 8.360 nan 0.000 0.492 112 H N -0.128 118.828 119.070 -0.189 0.000 2.907 112 H HA 0.194 4.749 4.556 -0.001 0.000 0.233 112 H C 1.232 176.516 175.328 -0.072 0.000 1.285 112 H CA -0.354 55.633 56.048 -0.101 0.000 0.981 112 H CB 0.557 30.278 29.762 -0.070 0.000 2.255 112 H HN -0.024 nan 8.280 nan 0.000 0.601 113 I N 1.529 122.079 120.570 -0.033 0.000 2.226 113 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 113 I C 2.352 178.480 176.117 0.018 0.000 1.100 113 I CA 1.442 62.736 61.300 -0.010 0.000 1.374 113 I CB -0.685 37.287 38.000 -0.046 0.000 1.057 113 I HN 0.367 nan 8.210 nan 0.000 0.413 114 D N 1.234 121.635 120.400 0.001 0.000 2.133 114 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 114 D C 1.533 177.838 176.300 0.009 0.000 0.997 114 D CA 0.631 54.632 54.000 0.000 0.000 0.840 114 D CB -0.955 39.839 40.800 -0.011 0.000 0.947 114 D HN 0.217 nan 8.370 nan 0.000 0.452 118 Q N 1.056 120.801 119.800 -0.091 0.000 2.079 118 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 118 Q C 2.000 177.843 176.000 -0.262 0.000 0.974 118 Q CA 1.852 57.568 55.803 -0.144 0.000 0.840 118 Q CB 0.006 28.677 28.738 -0.113 0.000 0.898 118 Q HN 0.021 nan 8.270 nan 0.000 0.430 119 S N 0.930 116.428 115.700 -0.337 0.000 2.382 119 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 119 S C 1.797 175.831 174.600 -0.942 0.000 1.027 119 S CA 1.533 59.356 58.200 -0.627 0.000 0.991 119 S CB -0.254 62.428 63.200 -0.865 0.000 0.823 119 S HN 0.436 nan 8.310 nan 0.000 0.469 120 R N 0.979 121.069 120.500 -0.683 0.000 2.235 120 R HA 0.116 4.455 4.340 -0.002 0.000 0.213 120 R C 1.264 177.436 176.300 -0.213 0.000 1.059 120 R CA 0.936 56.784 56.100 -0.419 0.000 0.997 120 R CB -0.157 30.233 30.300 0.151 0.000 0.884 120 R HN 0.250 nan 8.270 nan 0.000 0.462 121 E N 1.474 121.542 120.200 -0.220 0.000 2.216 121 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 121 E C 1.494 177.971 176.600 -0.206 0.000 0.973 121 E CA 0.670 56.979 56.400 -0.151 0.000 0.851 121 E CB 0.094 29.724 29.700 -0.118 0.000 0.804 121 E HN 0.406 nan 8.360 nan 0.000 0.477 122 K N -0.280 119.911 120.400 -0.348 0.000 2.062 122 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 122 K C 0.173 176.477 176.600 -0.493 0.000 1.051 122 K CA 0.773 56.764 56.287 -0.493 0.000 0.941 122 K CB 0.212 32.246 32.500 -0.775 0.000 0.719 122 K HN -0.091 nan 8.250 nan 0.000 0.440 123 Y N -0.116 120.059 120.300 -0.209 0.000 2.596 123 Y HA 0.476 5.025 4.550 -0.001 0.000 0.326 123 Y C 0.107 176.023 175.900 0.028 0.000 1.167 123 Y CA -1.302 56.762 58.100 -0.061 0.000 1.246 123 Y CB 0.873 39.332 38.460 -0.002 0.000 1.347 123 Y HN -0.019 nan 8.280 nan 0.000 0.515 124 A N 0.286 123.305 122.820 0.331 0.000 2.462 124 A HA 0.300 4.619 4.320 -0.002 0.000 0.243 124 A C 0.681 178.399 177.584 0.223 0.000 1.076 124 A CA 0.280 52.453 52.037 0.228 0.000 0.773 124 A CB -0.151 18.974 19.000 0.208 0.000 1.010 124 A HN 0.880 nan 8.150 nan 0.000 0.493 125 T N 1.108 115.676 114.554 0.024 0.000 3.010 125 T HA 0.152 4.501 4.350 -0.002 0.000 0.252 125 T C -0.168 174.281 174.700 -0.419 0.000 1.047 125 T CA 1.227 63.173 62.100 -0.257 0.000 1.140 125 T CB -0.201 68.254 68.868 -0.689 0.000 0.885 125 T HN 0.578 nan 8.240 nan 0.000 0.464 126 Y N 1.721 122.106 120.300 0.142 0.000 2.487 126 Y HA 0.520 5.068 4.550 -0.003 0.000 0.337 126 Y C -2.254 173.702 175.900 0.093 0.000 1.076 126 Y CA -3.352 54.812 58.100 0.106 0.000 1.115 126 Y CB 0.301 38.810 38.460 0.082 0.000 1.235 126 Y HN -0.078 nan 8.280 nan 0.000 0.468 127 P HA 0.186 nan 4.420 nan 0.000 0.278 127 P C -1.024 176.386 177.300 0.183 0.000 1.238 127 P CA -0.635 62.608 63.100 0.238 0.000 0.794 127 P CB 1.172 32.961 31.700 0.148 0.000 0.955 128 K N 1.250 121.779 120.400 0.215 0.000 2.258 128 K HA 0.212 4.531 4.320 -0.002 0.000 0.264 128 K C -0.017 176.672 176.600 0.148 0.000 1.007 128 K CA -0.629 55.760 56.287 0.171 0.000 0.941 128 K CB 0.298 32.927 32.500 0.216 0.000 0.966 128 K HN 0.340 nan 8.250 nan 0.000 0.480 129 L N 3.216 124.536 121.223 0.161 0.000 2.255 129 L HA 0.188 4.527 4.340 -0.002 0.000 0.289 129 L C -1.073 175.896 176.870 0.165 0.000 1.046 129 L CA -0.329 54.603 54.840 0.154 0.000 0.816 129 L CB 1.180 43.334 42.059 0.159 0.000 1.197 129 L HN 0.239 nan 8.230 nan 0.000 0.427 130 V N 6.160 126.100 119.914 0.043 0.000 2.370 130 V HA 0.407 4.526 4.120 -0.002 0.000 0.283 130 V C -0.272 175.707 176.094 -0.192 0.000 1.023 130 V CA -0.614 61.610 62.300 -0.128 0.000 0.857 130 V CB 1.645 33.402 31.823 -0.110 0.000 0.985 130 V HN 0.466 nan 8.190 nan 0.000 0.443 131 V N 7.904 127.634 119.914 -0.307 0.000 2.266 131 V HA 0.367 4.486 4.120 -0.002 0.000 0.271 131 V C -2.439 173.358 176.094 -0.496 0.000 1.032 131 V CA -1.444 60.642 62.300 -0.357 0.000 0.806 131 V CB 1.564 33.204 31.823 -0.304 0.000 1.052 131 V HN 0.762 nan 8.190 nan 0.000 0.449 132 P HA 0.597 nan 4.420 nan 0.000 0.300 132 P C -0.705 176.296 177.300 -0.499 0.000 1.375 132 P CA -0.320 62.532 63.100 -0.413 0.000 0.864 132 P CB 1.286 32.861 31.700 -0.209 0.000 0.958 133 E N 2.058 121.759 120.200 -0.833 0.000 2.366 133 E HA 0.382 4.731 4.350 -0.002 0.000 0.278 133 E C -0.777 175.381 176.600 -0.736 0.000 0.923 133 E CA -0.755 55.275 56.400 -0.617 0.000 0.761 133 E CB 1.489 30.973 29.700 -0.360 0.000 1.231 133 E HN 0.203 nan 8.360 nan 0.000 0.443 134 F N 1.270 121.056 119.950 -0.274 0.000 2.450 134 F HA 0.468 4.993 4.527 -0.003 0.000 0.339 134 F C 0.708 176.450 175.800 -0.097 0.000 1.146 134 F CA 0.093 58.001 58.000 -0.154 0.000 1.267 134 F CB 0.923 39.894 39.000 -0.048 0.000 1.178 134 F HN 0.405 nan 8.300 nan 0.000 0.585 135 A N 2.171 124.976 122.820 -0.026 0.000 2.475 135 A HA 0.573 4.892 4.320 -0.002 0.000 0.301 135 A C -1.112 176.421 177.584 -0.085 0.000 1.059 135 A CA -1.006 50.936 52.037 -0.159 0.000 0.710 135 A CB 1.135 19.783 19.000 -0.587 0.000 1.288 135 A HN 0.641 nan 8.150 nan 0.000 0.408 136 N N 1.259 119.955 118.700 -0.007 0.000 2.434 136 N HA 0.353 5.092 4.740 -0.002 0.000 0.272 136 N C -0.751 174.812 175.510 0.088 0.000 1.040 136 N CA -0.006 53.061 53.050 0.029 0.000 0.956 136 N CB 1.241 39.756 38.487 0.047 0.000 1.108 136 N HN 0.575 nan 8.380 nan 0.000 0.481 137 I N 1.690 122.320 120.570 0.099 0.000 2.379 137 I HA 0.015 4.184 4.170 -0.002 0.000 0.290 137 I C 1.643 177.879 176.117 0.198 0.000 1.063 137 I CA 0.003 61.432 61.300 0.215 0.000 1.351 137 I CB 0.669 38.820 38.000 0.251 0.000 1.410 137 I HN 0.579 nan 8.210 nan 0.000 0.505 138 T N 2.822 117.511 114.554 0.225 0.000 3.014 138 T HA 0.107 4.456 4.350 -0.002 0.000 0.250 138 T C 0.039 174.877 174.700 0.230 0.000 1.060 138 T CA 0.137 62.345 62.100 0.181 0.000 1.040 138 T CB 0.096 69.050 68.868 0.144 0.000 0.971 138 T HN 0.507 nan 8.240 nan 0.000 0.497 142 D N 1.157 121.550 120.400 -0.011 0.000 2.468 142 D HA 0.521 5.160 4.640 -0.002 0.000 0.218 142 D C 1.186 177.520 176.300 0.056 0.000 1.155 142 D CA 0.202 54.205 54.000 0.004 0.000 0.924 142 D CB 1.112 41.897 40.800 -0.026 0.000 1.029 142 D HN 0.535 nan 8.370 nan 0.000 0.515 143 A N 2.786 125.647 122.820 0.069 0.000 2.169 143 A HA 0.497 4.816 4.320 -0.002 0.000 0.212 143 A C 1.291 178.899 177.584 0.040 0.000 1.153 143 A CA 0.629 52.682 52.037 0.027 0.000 0.756 143 A CB -0.574 18.265 19.000 -0.268 0.000 0.813 143 A HN 0.864 nan 8.150 nan 0.000 0.471 144 G N -0.906 107.934 108.800 0.066 0.000 2.846 144 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.660 144 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.660 144 G C -0.495 174.468 174.900 0.105 0.000 1.464 144 G CA -0.239 44.896 45.100 0.058 0.000 0.891 144 G HN 0.610 nan 8.290 nan 0.000 0.552 145 Q N 0.406 120.232 119.800 0.044 0.000 2.312 145 Q HA 0.380 4.719 4.340 -0.002 0.000 0.236 145 Q C 0.919 176.937 176.000 0.030 0.000 0.965 145 Q CA -0.168 55.637 55.803 0.003 0.000 0.894 145 Q CB 0.389 29.100 28.738 -0.044 0.000 1.225 145 Q HN 0.689 nan 8.270 nan 0.000 0.478 146 N N 1.555 120.251 118.700 -0.005 0.000 2.721 146 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 146 N C -1.013 174.521 175.510 0.040 0.000 1.072 146 N CA 0.616 53.667 53.050 0.002 0.000 0.710 146 N CB -1.147 37.327 38.487 -0.021 0.000 0.993 146 N HN 0.552 nan 8.380 nan 0.000 0.547 147 N N 1.524 120.285 118.700 0.101 0.000 2.462 147 N HA 0.080 4.819 4.740 -0.002 0.000 0.242 147 N C 0.765 176.219 175.510 -0.093 0.000 1.010 147 N CA -0.086 52.947 53.050 -0.030 0.000 0.939 147 N CB 0.650 39.051 38.487 -0.144 0.000 1.127 147 N HN 0.024 nan 8.380 nan 0.000 0.509 148 E N 1.676 121.836 120.200 -0.066 0.000 2.502 148 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 148 E C -0.117 176.409 176.600 -0.123 0.000 1.062 148 E CA 0.401 56.763 56.400 -0.062 0.000 0.867 148 E CB 0.363 30.052 29.700 -0.018 0.000 0.888 148 E HN 0.588 nan 8.360 nan 0.000 0.510 149 D N -0.006 120.281 120.400 -0.189 0.000 2.349 149 D HA -0.020 4.619 4.640 -0.002 0.000 0.215 149 D C 1.839 177.863 176.300 -0.459 0.000 1.016 149 D CA 0.121 54.018 54.000 -0.172 0.000 0.870 149 D CB 0.409 41.240 40.800 0.052 0.000 0.917 149 D HN -0.006 nan 8.370 nan 0.000 0.524 150 V N 0.866 120.273 119.914 -0.846 0.000 2.307 150 V HA -0.108 4.011 4.120 -0.002 0.000 0.245 150 V C 1.070 176.771 176.094 -0.656 0.000 1.045 150 V CA 0.958 62.494 62.300 -1.272 0.000 1.024 150 V CB 0.150 30.958 31.823 -1.692 0.000 0.651 150 V HN 0.142 nan 8.190 nan 0.000 0.449 151 I N 1.311 121.644 120.570 -0.396 0.000 2.390 151 I HA 0.487 4.656 4.170 -0.002 0.000 0.283 151 I C -0.043 175.968 176.117 -0.177 0.000 1.016 151 I CA 0.398 61.571 61.300 -0.211 0.000 1.151 151 I CB 0.774 38.755 38.000 -0.032 0.000 1.293 151 I HN 0.407 nan 8.210 nan 0.000 0.458 152 S N 3.932 119.397 115.700 -0.392 0.000 2.819 152 S HA 0.484 4.953 4.470 -0.002 0.000 0.299 152 S C 0.616 174.609 174.600 -1.012 0.000 1.192 152 S CA -0.561 57.326 58.200 -0.521 0.000 0.847 152 S CB 1.890 64.964 63.200 -0.209 0.000 1.224 152 S HN 0.371 nan 8.310 nan 0.000 0.537 153 E N 0.746 120.492 120.200 -0.757 0.000 2.118 153 E HA 0.184 4.533 4.350 -0.002 0.000 0.195 153 E C 0.965 177.328 176.600 -0.395 0.000 0.992 153 E CA 1.513 57.557 56.400 -0.594 0.000 0.804 153 E CB -0.371 29.210 29.700 -0.198 0.000 0.741 153 E HN 0.763 nan 8.360 nan 0.000 0.458 154 A N 1.259 123.917 122.820 -0.270 0.000 2.264 154 A HA 0.440 4.759 4.320 -0.002 0.000 0.304 154 A C -2.269 175.221 177.584 -0.155 0.000 1.100 154 A CA -1.387 50.549 52.037 -0.169 0.000 0.839 154 A CB 0.014 18.952 19.000 -0.102 0.000 1.121 154 A HN -0.058 nan 8.150 nan 0.000 0.496 155 P HA 0.093 nan 4.420 nan 0.000 0.279 155 P C -0.163 177.144 177.300 0.011 0.000 1.239 155 P CA -0.067 63.001 63.100 -0.053 0.000 0.789 155 P CB 0.602 32.268 31.700 -0.055 0.000 0.933 156 Y N 3.792 124.025 120.300 -0.111 0.000 2.145 156 Y HA -0.121 4.428 4.550 -0.002 0.000 0.286 156 Y C 1.194 177.049 175.900 -0.075 0.000 1.145 156 Y CA 1.378 59.416 58.100 -0.103 0.000 1.148 156 Y CB -0.752 37.644 38.460 -0.107 0.000 0.981 156 Y HN 0.373 nan 8.280 nan 0.000 0.507 157 K N 1.156 121.501 120.400 -0.093 0.000 3.415 157 K HA -0.256 4.063 4.320 -0.002 0.000 0.271 157 K C 0.161 176.589 176.600 -0.287 0.000 0.876 157 K CA 0.466 56.651 56.287 -0.170 0.000 0.670 157 K CB -1.368 31.063 32.500 -0.115 0.000 1.510 157 K HN 0.637 nan 8.250 nan 0.000 0.455 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.070 63.100 -0.049 0.000 0.800 160 P CB 0.000 31.694 31.700 -0.010 0.000 0.726