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 1jtc_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.036 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.363 122.068 118.700 0.008 0.000 2.411 2 N HA 0.411 5.151 4.740 0.000 0.000 0.259 2 N C -0.497 174.935 175.510 -0.131 0.000 1.103 2 N CA 0.162 53.190 53.050 -0.037 0.000 0.954 2 N CB 1.420 39.916 38.487 0.015 0.000 1.085 2 N HN 0.304 nan 8.380 nan 0.000 0.485 3 L N 3.699 124.812 121.223 -0.184 0.000 2.334 3 L HA 0.550 4.890 4.340 0.000 0.000 0.275 3 L C -1.908 174.894 176.870 -0.113 0.000 1.036 3 L CA -1.833 52.884 54.840 -0.204 0.000 0.807 3 L CB 1.230 43.117 42.059 -0.286 0.000 1.231 3 L HN 0.252 nan 8.230 nan 0.000 0.438 4 P HA 0.404 nan 4.420 nan 0.000 0.278 4 P C -2.653 174.600 177.300 -0.079 0.000 1.258 4 P CA -1.507 61.548 63.100 -0.075 0.000 0.811 4 P CB -0.078 31.584 31.700 -0.062 0.000 1.063 5 P HA 0.543 nan 4.420 nan 0.000 0.276 5 P C 0.110 177.358 177.300 -0.087 0.000 1.252 5 P CA 0.181 63.237 63.100 -0.074 0.000 0.802 5 P CB 0.394 32.060 31.700 -0.057 0.000 1.035 6 G N 0.368 109.105 108.800 -0.106 0.000 2.331 6 G HA2 0.296 4.256 3.960 0.000 0.000 0.402 6 G HA3 0.296 4.256 3.960 0.000 0.000 0.402 6 G C -1.599 173.160 174.900 -0.236 0.000 1.275 6 G CA -0.306 44.716 45.100 -0.129 0.000 1.003 6 G HN 1.026 nan 8.290 nan 0.000 0.500 7 N N -3.141 115.384 118.700 -0.290 0.000 3.020 7 N HA 0.600 5.340 4.740 0.000 0.000 0.248 7 N C -0.531 174.747 175.510 -0.386 0.000 1.480 7 N CA -0.904 51.880 53.050 -0.444 0.000 0.874 7 N CB 0.597 38.963 38.487 -0.201 0.000 1.433 7 N HN 0.502 nan 8.380 nan 0.000 0.530 8 Y N -0.283 120.049 120.300 0.053 0.000 2.524 8 Y HA 0.429 4.979 4.550 0.000 0.000 0.266 8 Y C 1.387 177.320 175.900 0.054 0.000 1.180 8 Y CA -0.596 57.541 58.100 0.063 0.000 1.244 8 Y CB -0.010 38.496 38.460 0.076 0.000 1.125 8 Y HN 0.449 nan 8.280 nan 0.000 0.524 9 K N 0.983 121.462 120.400 0.130 0.000 2.020 9 K HA -0.131 4.189 4.320 0.000 0.000 0.212 9 K C 0.566 177.219 176.600 0.087 0.000 1.050 9 K CA 1.357 57.701 56.287 0.096 0.000 0.929 9 K CB -0.018 32.514 32.500 0.053 0.000 0.714 9 K HN 0.214 nan 8.250 nan 0.000 0.443 10 K N 0.898 121.345 120.400 0.077 0.000 2.123 10 K HA 0.297 4.617 4.320 0.000 0.000 0.248 10 K C -2.544 174.105 176.600 0.082 0.000 0.969 10 K CA -2.213 54.111 56.287 0.062 0.000 0.882 10 K CB 1.223 33.746 32.500 0.039 0.000 1.080 10 K HN -0.153 nan 8.250 nan 0.000 0.441 11 P HA 0.106 nan 4.420 nan 0.000 0.272 11 P C -0.893 176.449 177.300 0.069 0.000 1.230 11 P CA -0.084 63.052 63.100 0.060 0.000 0.788 11 P CB 0.619 32.320 31.700 0.002 0.000 0.949 12 K N 0.790 121.254 120.400 0.107 0.000 2.466 12 K HA 0.603 4.923 4.320 0.000 0.000 0.260 12 K C -0.709 175.991 176.600 0.167 0.000 1.011 12 K CA -0.915 55.450 56.287 0.130 0.000 0.871 12 K CB 1.404 34.010 32.500 0.177 0.000 1.404 12 K HN 0.284 nan 8.250 nan 0.000 0.450 13 L N 1.287 122.621 121.223 0.186 0.000 2.331 13 L HA 0.533 4.873 4.340 0.000 0.000 0.275 13 L C -0.392 176.720 176.870 0.403 0.000 1.022 13 L CA -1.101 53.904 54.840 0.275 0.000 0.812 13 L CB 0.943 43.117 42.059 0.191 0.000 1.257 13 L HN 0.313 nan 8.230 nan 0.000 0.435 14 L N 2.899 124.414 121.223 0.487 0.000 2.313 14 L HA 0.345 4.685 4.340 0.000 0.000 0.273 14 L C -0.986 176.282 176.870 0.663 0.000 1.028 14 L CA -0.443 54.659 54.840 0.438 0.000 0.871 14 L CB 0.707 42.778 42.059 0.020 0.000 1.242 14 L HN 0.454 nan 8.230 nan 0.000 0.434 15 Y N 3.393 123.988 120.300 0.491 0.000 2.350 15 Y HA 0.286 4.836 4.550 0.000 0.000 0.340 15 Y C -0.061 175.905 175.900 0.110 0.000 1.006 15 Y CA -0.489 57.755 58.100 0.241 0.000 1.166 15 Y CB 1.138 39.667 38.460 0.114 0.000 1.168 15 Y HN 0.566 nan 8.280 nan 0.000 0.502 16 C N 7.048 125.936 119.300 -0.687 0.000 2.265 16 C HA 0.262 4.722 4.460 0.000 0.000 0.332 16 C C 1.542 175.935 174.990 -0.996 0.000 1.248 16 C CA 0.230 58.699 59.018 -0.916 0.000 1.727 16 C CB -1.185 26.075 27.740 -0.801 0.000 2.348 16 C HN 1.089 nan 8.230 nan 0.000 0.519 17 S N 4.626 119.908 115.700 -0.697 0.000 2.399 17 S HA -0.194 4.276 4.470 0.000 0.000 0.231 17 S C 1.783 176.183 174.600 -0.333 0.000 1.022 17 S CA 1.705 59.662 58.200 -0.405 0.000 0.983 17 S CB -0.515 62.574 63.200 -0.186 0.000 0.803 17 S HN 0.882 nan 8.310 nan 0.000 0.480 18 N N 2.830 121.311 118.700 -0.365 0.000 2.027 18 N HA -0.120 4.620 4.740 0.000 0.000 0.200 18 N C 1.490 176.903 175.510 -0.162 0.000 1.042 18 N CA 2.266 55.164 53.050 -0.252 0.000 0.871 18 N CB -1.039 37.288 38.487 -0.268 0.000 1.063 18 N HN 0.568 nan 8.380 nan 0.000 0.438 19 G N -3.110 105.617 108.800 -0.121 0.000 3.228 19 G HA2 0.378 4.338 3.960 0.000 0.000 0.245 19 G HA3 0.378 4.338 3.960 0.000 0.000 0.245 19 G C 0.397 175.121 174.900 -0.294 0.000 1.051 19 G CA 0.311 45.393 45.100 -0.030 0.000 0.809 19 G HN 0.684 nan 8.290 nan 0.000 0.531 20 G N 0.453 109.005 108.800 -0.413 0.000 2.326 20 G HA2 -0.198 3.762 3.960 0.000 0.000 0.286 20 G HA3 -0.198 3.762 3.960 0.000 0.000 0.286 20 G C -0.358 174.139 174.900 -0.672 0.000 1.096 20 G CA 0.090 44.877 45.100 -0.522 0.000 1.003 20 G HN 0.742 nan 8.290 nan 0.000 0.503 21 H N -1.471 117.263 119.070 -0.561 0.000 2.622 21 H HA 0.670 5.226 4.556 0.000 0.000 0.363 21 H C -0.230 174.901 175.328 -0.329 0.000 1.151 21 H CA -0.838 55.012 56.048 -0.330 0.000 1.184 21 H CB 1.041 30.719 29.762 -0.140 0.000 1.643 21 H HN 0.161 nan 8.280 nan 0.000 0.531 22 F N 1.703 121.827 119.950 0.290 0.000 2.404 22 F HA 0.170 4.697 4.527 0.000 0.000 0.345 22 F C 0.231 176.201 175.800 0.284 0.000 1.110 22 F CA -0.869 57.315 58.000 0.307 0.000 1.130 22 F CB 0.541 39.701 39.000 0.267 0.000 1.129 22 F HN 0.291 nan 8.300 nan 0.000 0.500 23 L N 4.650 126.165 121.223 0.486 0.000 2.525 23 L HA 0.217 4.557 4.340 0.000 0.000 0.278 23 L C -0.035 177.102 176.870 0.445 0.000 1.218 23 L CA 0.486 55.541 54.840 0.358 0.000 0.878 23 L CB 0.145 42.298 42.059 0.157 0.000 1.127 23 L HN 0.732 nan 8.230 nan 0.000 0.492 24 R N 5.302 125.997 120.500 0.324 0.000 2.621 24 R HA 0.586 4.926 4.340 0.000 0.000 0.284 24 R C -1.580 174.867 176.300 0.246 0.000 0.998 24 R CA -0.643 55.646 56.100 0.315 0.000 0.895 24 R CB 1.122 31.555 30.300 0.222 0.000 1.195 24 R HN 0.739 nan 8.270 nan 0.000 0.450 25 I N 6.420 127.156 120.570 0.277 0.000 2.390 25 I HA 0.246 4.416 4.170 0.000 0.000 0.283 25 I C 0.027 176.162 176.117 0.030 0.000 1.016 25 I CA -0.687 60.711 61.300 0.164 0.000 1.151 25 I CB 1.405 39.541 38.000 0.226 0.000 1.293 25 I HN 0.458 nan 8.210 nan 0.000 0.458 26 L N 7.593 128.781 121.223 -0.060 0.000 2.472 26 L HA 0.212 4.552 4.340 0.000 0.000 0.260 26 L C -1.088 175.648 176.870 -0.224 0.000 1.209 26 L CA -1.337 53.349 54.840 -0.256 0.000 0.817 26 L CB 0.435 42.398 42.059 -0.160 0.000 1.106 26 L HN 0.319 nan 8.230 nan 0.000 0.479 27 P HA -0.167 nan 4.420 nan 0.000 0.219 27 P C 0.561 177.825 177.300 -0.059 0.000 1.146 27 P CA 1.098 64.110 63.100 -0.147 0.000 0.808 27 P CB -0.103 31.524 31.700 -0.122 0.000 0.779 28 D N -1.635 118.730 120.400 -0.058 0.000 2.363 28 D HA 0.060 4.700 4.640 0.000 0.000 0.226 28 D C 1.397 177.705 176.300 0.014 0.000 1.020 28 D CA 0.718 54.708 54.000 -0.016 0.000 0.892 28 D CB -1.065 39.725 40.800 -0.017 0.000 0.900 28 D HN 0.233 nan 8.370 nan 0.000 0.531 29 G N -0.849 107.963 108.800 0.019 0.000 2.157 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 29 G C 0.383 175.332 174.900 0.083 0.000 0.979 29 G CA 0.352 45.497 45.100 0.074 0.000 0.650 29 G HN 0.656 nan 8.290 nan 0.000 0.529 30 T N 0.206 114.783 114.554 0.038 0.000 2.907 30 T HA 0.533 4.883 4.350 0.000 0.000 0.298 30 T C 0.378 175.103 174.700 0.042 0.000 1.017 30 T CA 0.206 62.330 62.100 0.039 0.000 1.118 30 T CB 1.149 70.025 68.868 0.013 0.000 0.948 30 T HN 0.650 nan 8.240 nan 0.000 0.531 31 V N 6.165 126.108 119.914 0.048 0.000 2.555 31 V HA 0.637 4.757 4.120 0.000 0.000 0.302 31 V C -0.320 175.792 176.094 0.030 0.000 1.038 31 V CA -0.624 61.702 62.300 0.044 0.000 0.887 31 V CB 1.828 33.669 31.823 0.030 0.000 0.991 31 V HN 1.111 nan 8.190 nan 0.000 0.434 32 D N 2.618 123.044 120.400 0.043 0.000 3.435 32 D HA 0.547 5.187 4.640 0.000 0.000 0.352 32 D C -0.324 176.006 176.300 0.051 0.000 1.460 32 D CA -0.076 53.936 54.000 0.019 0.000 0.935 32 D CB 1.321 42.123 40.800 0.003 0.000 1.468 32 D HN 0.788 nan 8.370 nan 0.000 0.573 33 G N -1.687 107.116 108.800 0.005 0.000 2.563 33 G HA2 0.576 4.536 3.960 0.000 0.000 0.302 33 G HA3 0.576 4.536 3.960 0.000 0.000 0.302 33 G C -1.393 173.598 174.900 0.153 0.000 1.301 33 G CA -0.431 44.714 45.100 0.075 0.000 0.965 33 G HN 0.555 nan 8.290 nan 0.000 0.480 34 T N -0.815 113.932 114.554 0.322 0.000 2.900 34 T HA 0.436 4.786 4.350 0.000 0.000 0.303 34 T C 0.630 175.565 174.700 0.393 0.000 1.142 34 T CA -0.652 61.660 62.100 0.354 0.000 1.007 34 T CB 1.711 70.733 68.868 0.257 0.000 1.156 34 T HN 0.396 nan 8.240 nan 0.000 0.490 35 R N 0.963 121.627 120.500 0.273 0.000 2.300 35 R HA 0.128 4.468 4.340 0.000 0.000 0.199 35 R C -0.169 176.321 176.300 0.317 0.000 0.920 35 R CA -0.089 56.119 56.100 0.179 0.000 1.046 35 R CB 0.176 30.482 30.300 0.008 0.000 0.984 35 R HN 0.495 nan 8.270 nan 0.000 0.493 36 D N 1.088 121.654 120.400 0.277 0.000 2.374 36 D HA 0.040 4.680 4.640 0.000 0.000 0.240 36 D C 1.249 177.636 176.300 0.145 0.000 1.229 36 D CA 0.060 54.172 54.000 0.187 0.000 0.895 36 D CB 0.836 41.707 40.800 0.119 0.000 1.046 36 D HN 0.091 nan 8.370 nan 0.000 0.498 37 R N 2.360 122.916 120.500 0.094 0.000 2.241 37 R HA -0.124 4.216 4.340 0.000 0.000 0.224 37 R C 2.063 178.252 176.300 -0.185 0.000 1.101 37 R CA 1.731 57.707 56.100 -0.206 0.000 0.995 37 R CB -1.259 28.926 30.300 -0.191 0.000 0.870 37 R HN 0.578 nan 8.270 nan 0.000 0.463 38 S N -0.093 115.559 115.700 -0.080 0.000 2.527 38 S HA -0.047 4.423 4.470 0.000 0.000 0.222 38 S C 0.638 175.181 174.600 -0.095 0.000 0.985 38 S CA 0.115 58.264 58.200 -0.085 0.000 0.921 38 S CB -0.250 62.921 63.200 -0.049 0.000 0.772 38 S HN 0.623 nan 8.310 nan 0.000 0.529 39 D N 1.495 121.853 120.400 -0.069 0.000 2.525 39 D HA -0.039 4.601 4.640 0.000 0.000 0.235 39 D C 0.495 176.692 176.300 -0.172 0.000 1.137 39 D CA 0.300 54.261 54.000 -0.064 0.000 0.868 39 D CB 0.738 41.556 40.800 0.030 0.000 1.180 39 D HN 0.231 nan 8.370 nan 0.000 0.465 40 Q N 2.157 121.783 119.800 -0.289 0.000 2.451 40 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 40 Q C 0.380 176.015 176.000 -0.607 0.000 0.947 40 Q CA 0.756 56.282 55.803 -0.462 0.000 0.937 40 Q CB -0.012 28.411 28.738 -0.526 0.000 1.025 40 Q HN 0.587 nan 8.270 nan 0.000 0.511 41 H N -0.706 118.290 119.070 -0.123 0.000 2.486 41 H HA 0.218 4.774 4.556 0.000 0.000 0.284 41 H C 1.183 176.362 175.328 -0.249 0.000 1.103 41 H CA -0.083 55.871 56.048 -0.157 0.000 1.089 41 H CB 0.170 29.898 29.762 -0.057 0.000 1.603 41 H HN 0.159 nan 8.280 nan 0.000 0.557 42 I N -2.121 118.304 120.570 -0.241 0.000 3.974 42 I HA 0.275 4.445 4.170 0.000 0.000 0.334 42 I C -0.623 175.159 176.117 -0.559 0.000 1.437 42 I CA -0.521 60.623 61.300 -0.259 0.000 1.113 42 I CB 0.397 38.387 38.000 -0.017 0.000 1.063 42 I HN -0.111 nan 8.210 nan 0.000 0.400 43 Q N 1.522 120.872 119.800 -0.749 0.000 2.307 43 Q HA 0.663 5.003 4.340 0.000 0.000 0.262 43 Q C -1.383 174.122 176.000 -0.825 0.000 0.961 43 Q CA -0.034 55.419 55.803 -0.582 0.000 0.882 43 Q CB 1.802 30.351 28.738 -0.316 0.000 1.264 43 Q HN 0.238 nan 8.270 nan 0.000 0.446 44 F N 0.396 120.322 119.950 -0.040 0.000 2.563 44 F HA 0.432 4.959 4.527 0.000 0.000 0.316 44 F C -0.098 175.682 175.800 -0.034 0.000 1.076 44 F CA -1.121 56.845 58.000 -0.057 0.000 0.921 44 F CB 1.971 40.920 39.000 -0.084 0.000 1.209 44 F HN 0.289 nan 8.300 nan 0.000 0.462 45 Q N 2.319 122.211 119.800 0.155 0.000 2.368 45 Q HA 0.574 4.914 4.340 0.000 0.000 0.256 45 Q C -1.644 174.419 176.000 0.105 0.000 0.980 45 Q CA -0.342 55.523 55.803 0.103 0.000 0.887 45 Q CB 0.938 29.706 28.738 0.050 0.000 1.221 45 Q HN 0.581 nan 8.270 nan 0.000 0.458 46 L N 2.547 123.834 121.223 0.106 0.000 2.357 46 L HA 0.701 5.041 4.340 0.000 0.000 0.273 46 L C -0.210 176.590 176.870 -0.116 0.000 1.080 46 L CA 0.179 55.016 54.840 -0.005 0.000 0.803 46 L CB 1.734 43.797 42.059 0.008 0.000 1.174 46 L HN 0.858 nan 8.230 nan 0.000 0.443 47 S N 0.771 116.327 115.700 -0.239 0.000 2.541 47 S HA 0.924 5.394 4.470 0.000 0.000 0.271 47 S C -0.863 173.566 174.600 -0.285 0.000 1.133 47 S CA -0.690 57.386 58.200 -0.207 0.000 0.876 47 S CB 1.542 64.778 63.200 0.060 0.000 1.105 47 S HN 0.797 nan 8.310 nan 0.000 0.470 48 A N 0.890 123.581 122.820 -0.215 0.000 2.282 48 A HA 0.828 5.148 4.320 0.000 0.000 0.319 48 A C 0.533 178.148 177.584 0.053 0.000 1.121 48 A CA -0.316 51.663 52.037 -0.096 0.000 0.836 48 A CB 1.037 20.079 19.000 0.070 0.000 1.146 48 A HN 0.953 nan 8.150 nan 0.000 0.494 49 E N 0.404 120.614 120.200 0.017 0.000 3.271 49 E HA 0.328 4.678 4.350 0.000 0.000 0.331 49 E C 0.510 177.143 176.600 0.055 0.000 0.732 49 E CA 0.625 57.057 56.400 0.054 0.000 1.395 49 E CB 0.063 29.731 29.700 -0.053 0.000 2.445 49 E HN 0.592 nan 8.360 nan 0.000 0.544 50 S N -0.173 115.549 115.700 0.037 0.000 2.681 50 S HA 0.368 4.838 4.470 0.000 0.000 0.270 50 S C -0.475 174.190 174.600 0.109 0.000 1.209 50 S CA -0.666 57.574 58.200 0.067 0.000 0.988 50 S CB 1.226 64.458 63.200 0.053 0.000 1.006 50 S HN 0.241 nan 8.310 nan 0.000 0.558 51 V N 1.747 121.754 119.914 0.155 0.000 2.557 51 V HA 0.343 4.464 4.120 0.000 0.000 0.301 51 V C 1.485 177.727 176.094 0.247 0.000 1.026 51 V CA 1.379 63.808 62.300 0.214 0.000 1.137 51 V CB -0.374 31.619 31.823 0.284 0.000 0.917 51 V HN 1.260 nan 8.190 nan 0.000 0.484 52 G N 3.772 112.653 108.800 0.135 0.000 2.199 52 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 52 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 52 G C -0.019 174.926 174.900 0.076 0.000 0.982 52 G CA 0.228 45.355 45.100 0.044 0.000 0.632 52 G HN 0.720 nan 8.290 nan 0.000 0.529 53 E N -0.005 120.233 120.200 0.064 0.000 2.179 53 E HA 0.617 4.967 4.350 0.000 0.000 0.275 53 E C 0.056 176.604 176.600 -0.086 0.000 0.945 53 E CA -0.508 55.880 56.400 -0.018 0.000 0.792 53 E CB 2.768 32.421 29.700 -0.078 0.000 1.125 53 E HN 0.836 nan 8.360 nan 0.000 0.397 54 V N -0.295 119.551 119.914 -0.113 0.000 3.078 54 V HA 0.553 4.673 4.120 0.000 0.000 0.311 54 V C -1.432 174.519 176.094 -0.238 0.000 1.138 54 V CA -0.981 61.211 62.300 -0.179 0.000 1.007 54 V CB 1.094 32.866 31.823 -0.085 0.000 1.045 54 V HN 0.563 nan 8.190 nan 0.000 0.432 55 Y N 1.909 122.209 120.300 -0.001 0.000 2.387 55 Y HA 0.750 5.300 4.550 0.000 0.000 0.336 55 Y C 0.175 176.104 175.900 0.048 0.000 1.067 55 Y CA -0.948 57.207 58.100 0.093 0.000 1.114 55 Y CB 1.965 40.507 38.460 0.137 0.000 1.208 55 Y HN 0.560 nan 8.280 nan 0.000 0.458 56 I N 3.814 124.508 120.570 0.207 0.000 2.405 56 I HA 0.301 4.471 4.170 0.000 0.000 0.280 56 I C -0.582 175.552 176.117 0.029 0.000 1.027 56 I CA -0.661 60.613 61.300 -0.043 0.000 1.161 56 I CB 1.102 38.855 38.000 -0.412 0.000 1.300 56 I HN 0.430 nan 8.210 nan 0.000 0.463 57 K N 4.524 124.952 120.400 0.046 0.000 2.235 57 K HA 0.366 4.686 4.320 0.000 0.000 0.266 57 K C -0.020 176.630 176.600 0.083 0.000 0.980 57 K CA -0.411 55.780 56.287 -0.161 0.000 0.849 57 K CB 1.601 33.861 32.500 -0.401 0.000 1.098 57 K HN 0.506 nan 8.250 nan 0.000 0.445 58 S N 2.490 118.231 115.700 0.069 0.000 2.498 58 S HA -0.029 4.441 4.470 0.000 0.000 0.281 58 S C 1.252 175.784 174.600 -0.113 0.000 1.265 58 S CA 0.054 58.258 58.200 0.008 0.000 1.071 58 S CB 0.490 63.702 63.200 0.020 0.000 0.894 58 S HN 0.761 nan 8.310 nan 0.000 0.491 59 T N 1.947 116.401 114.554 -0.167 0.000 2.995 59 T HA -0.027 4.323 4.350 0.000 0.000 0.269 59 T C 1.370 176.003 174.700 -0.112 0.000 1.091 59 T CA 1.096 63.120 62.100 -0.127 0.000 1.128 59 T CB -0.211 68.579 68.868 -0.129 0.000 0.891 59 T HN 0.674 nan 8.240 nan 0.000 0.492 60 E N 1.909 122.036 120.200 -0.121 0.000 2.060 60 E HA -0.044 4.306 4.350 0.000 0.000 0.189 60 E C 2.295 178.885 176.600 -0.018 0.000 0.974 60 E CA 1.661 58.014 56.400 -0.079 0.000 0.808 60 E CB -0.292 29.343 29.700 -0.108 0.000 0.768 60 E HN 0.682 nan 8.360 nan 0.000 0.453 61 T N -4.272 110.284 114.554 0.004 0.000 3.015 61 T HA 0.332 4.682 4.350 0.000 0.000 0.250 61 T C 1.580 176.265 174.700 -0.026 0.000 1.057 61 T CA 0.602 62.709 62.100 0.012 0.000 1.066 61 T CB 0.520 69.411 68.868 0.037 0.000 0.959 61 T HN 0.346 nan 8.240 nan 0.000 0.488 62 G N 1.131 109.884 108.800 -0.078 0.000 2.199 62 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 62 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 62 G C -0.043 174.723 174.900 -0.223 0.000 0.982 62 G CA 0.117 45.133 45.100 -0.139 0.000 0.632 62 G HN 0.695 nan 8.290 nan 0.000 0.529 63 Q N -0.466 119.263 119.800 -0.119 0.000 2.373 63 Q HA 0.510 4.850 4.340 0.000 0.000 0.255 63 Q C -0.541 175.350 176.000 -0.181 0.000 0.980 63 Q CA -0.020 55.752 55.803 -0.053 0.000 0.882 63 Q CB 0.519 29.280 28.738 0.037 0.000 1.249 63 Q HN 0.443 nan 8.270 nan 0.000 0.438 64 Y N 0.736 121.055 120.300 0.033 0.000 2.387 64 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 64 Y C -0.085 175.796 175.900 -0.033 0.000 1.067 64 Y CA -1.001 57.115 58.100 0.028 0.000 1.114 64 Y CB 0.836 39.321 38.460 0.041 0.000 1.208 64 Y HN 0.495 nan 8.280 nan 0.000 0.458 65 L N 3.180 124.452 121.223 0.082 0.000 2.490 65 L HA 0.514 4.854 4.340 0.000 0.000 0.274 65 L C -0.182 176.750 176.870 0.103 0.000 1.201 65 L CA 0.375 55.189 54.840 -0.044 0.000 0.869 65 L CB -0.336 41.549 42.059 -0.290 0.000 1.123 65 L HN 0.748 nan 8.230 nan 0.000 0.484 66 A N 6.254 129.015 122.820 -0.099 0.000 2.556 66 A HA 0.753 5.073 4.320 0.000 0.000 0.294 66 A C -1.164 176.392 177.584 -0.046 0.000 1.091 66 A CA -0.684 51.240 52.037 -0.188 0.000 0.704 66 A CB 1.433 19.928 19.000 -0.841 0.000 1.300 66 A HN 0.769 nan 8.150 nan 0.000 0.406 67 M N 2.441 122.124 119.600 0.138 0.000 2.142 67 M HA 0.418 4.899 4.480 0.000 0.000 0.299 67 M C -1.187 175.350 176.300 0.394 0.000 0.960 67 M CA -0.579 54.900 55.300 0.299 0.000 0.920 67 M CB 1.202 34.017 32.600 0.359 0.000 1.541 67 M HN 0.945 nan 8.290 nan 0.000 0.429 68 D N 2.335 123.005 120.400 0.450 0.000 2.433 68 D HA 0.170 4.810 4.640 0.000 0.000 0.255 68 D C 1.073 177.545 176.300 0.287 0.000 1.226 68 D CA 0.093 54.315 54.000 0.370 0.000 1.015 68 D CB 0.382 41.291 40.800 0.182 0.000 1.091 68 D HN 0.691 nan 8.370 nan 0.000 0.527 69 T N -3.794 110.914 114.554 0.257 0.000 3.025 69 T HA -0.142 4.208 4.350 0.000 0.000 0.270 69 T C 0.772 175.569 174.700 0.161 0.000 1.126 69 T CA 0.962 63.199 62.100 0.228 0.000 1.105 69 T CB -0.293 68.705 68.868 0.216 0.000 0.884 69 T HN 0.378 nan 8.240 nan 0.000 0.522 70 D N 0.976 121.405 120.400 0.050 0.000 2.349 70 D HA 0.223 4.864 4.640 0.000 0.000 0.214 70 D C 1.541 177.613 176.300 -0.380 0.000 1.063 70 D CA 0.694 54.655 54.000 -0.064 0.000 0.847 70 D CB 0.178 40.946 40.800 -0.054 0.000 0.933 70 D HN 0.626 nan 8.370 nan 0.000 0.513 71 G N 1.195 109.742 108.800 -0.422 0.000 2.147 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 71 G C 0.119 174.829 174.900 -0.317 0.000 1.005 71 G CA -0.250 44.414 45.100 -0.726 0.000 0.713 71 G HN 0.207 nan 8.290 nan 0.000 0.515 72 L N 0.487 121.645 121.223 -0.108 0.000 2.307 72 L HA 0.540 4.880 4.340 0.000 0.000 0.282 72 L C 1.214 178.167 176.870 0.138 0.000 1.051 72 L CA -0.639 54.192 54.840 -0.016 0.000 0.804 72 L CB 1.252 43.302 42.059 -0.014 0.000 1.197 72 L HN 0.076 nan 8.230 nan 0.000 0.431 73 L N 4.268 125.560 121.223 0.114 0.000 2.417 73 L HA 0.296 4.636 4.340 0.000 0.000 0.268 73 L C -0.468 176.550 176.870 0.247 0.000 1.158 73 L CA -0.191 54.738 54.840 0.150 0.000 0.819 73 L CB 0.481 42.568 42.059 0.047 0.000 1.112 73 L HN 0.568 nan 8.230 nan 0.000 0.458 74 Y N -0.408 119.930 120.300 0.064 0.000 2.677 74 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 74 Y C -0.382 175.566 175.900 0.080 0.000 1.196 74 Y CA -1.515 56.619 58.100 0.057 0.000 1.059 74 Y CB 1.017 39.509 38.460 0.052 0.000 1.315 74 Y HN 0.471 nan 8.280 nan 0.000 0.455 75 G N 1.174 110.066 108.800 0.152 0.000 2.320 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 75 G C -1.030 173.975 174.900 0.175 0.000 1.126 75 G CA -0.420 44.726 45.100 0.076 0.000 0.896 75 G HN 0.726 nan 8.290 nan 0.000 0.436 76 S N 1.433 117.177 115.700 0.073 0.000 2.525 76 S HA 0.239 4.709 4.470 0.000 0.000 0.290 76 S C 1.165 175.904 174.600 0.231 0.000 1.152 76 S CA -0.685 57.634 58.200 0.199 0.000 1.072 76 S CB 1.408 64.662 63.200 0.088 0.000 1.027 76 S HN 0.521 nan 8.310 nan 0.000 0.500 77 Q N 1.767 121.687 119.800 0.201 0.000 2.291 77 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 77 Q C 0.979 177.098 176.000 0.199 0.000 0.970 77 Q CA 0.953 56.860 55.803 0.174 0.000 0.876 77 Q CB -0.385 28.423 28.738 0.116 0.000 0.935 77 Q HN 0.873 nan 8.270 nan 0.000 0.455 78 T N -1.899 112.734 114.554 0.132 0.000 2.907 78 T HA 0.501 4.851 4.350 0.000 0.000 0.292 78 T C -2.879 171.646 174.700 -0.292 0.000 1.043 78 T CA -2.295 59.783 62.100 -0.036 0.000 1.003 78 T CB 2.927 71.772 68.868 -0.038 0.000 1.084 78 T HN -0.198 nan 8.240 nan 0.000 0.483 79 P HA 0.275 nan 4.420 nan 0.000 0.251 79 P C -0.978 176.100 177.300 -0.371 0.000 1.718 79 P CA -0.317 62.221 63.100 -0.938 0.000 1.119 79 P CB -0.423 30.337 31.700 -1.567 0.000 1.762 80 N N 0.815 119.436 118.700 -0.133 0.000 2.879 80 N HA 0.122 4.862 4.740 0.000 0.000 0.329 80 N C 1.131 176.654 175.510 0.022 0.000 1.337 80 N CA -0.866 52.165 53.050 -0.033 0.000 0.844 80 N CB 0.180 38.654 38.487 -0.022 0.000 1.236 80 N HN 0.107 nan 8.380 nan 0.000 0.601 81 E N -1.065 119.126 120.200 -0.015 0.000 2.267 81 E HA -0.199 4.151 4.350 0.000 0.000 0.197 81 E C 0.652 177.178 176.600 -0.123 0.000 0.998 81 E CA 1.260 57.620 56.400 -0.067 0.000 0.830 81 E CB -0.377 29.276 29.700 -0.080 0.000 0.751 81 E HN 0.640 nan 8.360 nan 0.000 0.491 82 E N -0.141 120.019 120.200 -0.066 0.000 2.427 82 E HA -0.034 4.316 4.350 0.000 0.000 0.196 82 E C 1.076 177.560 176.600 -0.193 0.000 1.028 82 E CA 0.606 56.964 56.400 -0.071 0.000 0.864 82 E CB 0.129 29.888 29.700 0.098 0.000 0.813 82 E HN 0.415 nan 8.360 nan 0.000 0.514 83 C N 0.604 119.817 119.300 -0.145 0.000 2.791 83 C HA 0.261 4.721 4.460 0.000 0.000 0.270 83 C C 1.005 175.839 174.990 -0.260 0.000 1.257 83 C CA -0.537 58.440 59.018 -0.068 0.000 1.699 83 C CB -0.624 27.212 27.740 0.160 0.000 1.904 83 C HN 0.222 nan 8.230 nan 0.000 0.603 84 L N 1.560 122.479 121.223 -0.506 0.000 2.290 84 L HA 0.438 4.778 4.340 0.000 0.000 0.284 84 L C -0.733 175.707 176.870 -0.716 0.000 1.078 84 L CA 0.198 54.684 54.840 -0.591 0.000 0.815 84 L CB 0.525 42.304 42.059 -0.467 0.000 1.162 84 L HN 0.163 nan 8.230 nan 0.000 0.435 85 F N 3.196 123.050 119.950 -0.160 0.000 2.546 85 F HA 0.470 4.997 4.527 0.000 0.000 0.320 85 F C -0.100 175.691 175.800 -0.015 0.000 1.076 85 F CA -0.761 57.218 58.000 -0.037 0.000 0.928 85 F CB 1.572 40.613 39.000 0.068 0.000 1.189 85 F HN 0.140 nan 8.300 nan 0.000 0.465 86 L N 2.201 123.528 121.223 0.172 0.000 2.268 86 L HA 0.314 4.654 4.340 0.000 0.000 0.289 86 L C 0.060 176.965 176.870 0.058 0.000 1.064 86 L CA -0.278 54.615 54.840 0.089 0.000 0.824 86 L CB 0.711 42.801 42.059 0.052 0.000 1.202 86 L HN 0.649 nan 8.230 nan 0.000 0.433 87 E N 5.277 125.488 120.200 0.019 0.000 2.152 87 E HA 0.273 4.623 4.350 0.000 0.000 0.285 87 E C -0.742 175.754 176.600 -0.173 0.000 1.043 87 E CA -0.621 55.667 56.400 -0.187 0.000 0.839 87 E CB 0.647 30.358 29.700 0.019 0.000 1.069 87 E HN 0.443 nan 8.360 nan 0.000 0.399 88 R N 3.162 123.535 120.500 -0.211 0.000 2.837 88 R HA 0.386 4.726 4.340 0.000 0.000 0.271 88 R C -0.685 175.575 176.300 -0.065 0.000 0.993 88 R CA -1.148 54.892 56.100 -0.099 0.000 0.931 88 R CB 1.079 31.390 30.300 0.019 0.000 1.206 88 R HN 0.536 nan 8.270 nan 0.000 0.474 89 L N 1.142 122.347 121.223 -0.031 0.000 2.417 89 L HA 0.314 4.654 4.340 0.000 0.000 0.268 89 L C -0.326 176.596 176.870 0.086 0.000 1.158 89 L CA 0.357 55.203 54.840 0.010 0.000 0.819 89 L CB 0.604 42.660 42.059 -0.006 0.000 1.112 89 L HN 0.572 nan 8.230 nan 0.000 0.458 90 E N 2.286 122.571 120.200 0.141 0.000 2.308 90 E HA 0.310 4.660 4.350 0.000 0.000 0.275 90 E C -0.857 175.887 176.600 0.240 0.000 0.890 90 E CA -0.281 56.235 56.400 0.193 0.000 0.754 90 E CB 1.112 30.937 29.700 0.207 0.000 1.207 90 E HN 0.599 nan 8.360 nan 0.000 0.426 91 E N 2.831 123.144 120.200 0.189 0.000 2.440 91 E HA -0.326 4.024 4.350 0.000 0.000 0.246 91 E C -0.636 176.068 176.600 0.174 0.000 1.165 91 E CA 0.777 57.291 56.400 0.190 0.000 0.726 91 E CB -1.519 28.344 29.700 0.271 0.000 1.271 91 E HN 0.792 nan 8.360 nan 0.000 0.397 92 N N -2.155 116.621 118.700 0.127 0.000 2.708 92 N HA -0.282 4.458 4.740 0.000 0.000 0.251 92 N C 0.334 175.915 175.510 0.120 0.000 1.123 92 N CA 1.788 54.894 53.050 0.094 0.000 0.739 92 N CB -0.887 37.641 38.487 0.068 0.000 1.113 92 N HN 0.681 nan 8.380 nan 0.000 0.561 93 H N -2.740 116.316 119.070 -0.023 0.000 1.829 93 H HA 0.257 4.813 4.556 0.000 0.000 0.154 93 H C -0.229 174.977 175.328 -0.203 0.000 0.995 93 H CA 0.138 56.079 56.048 -0.178 0.000 0.966 93 H CB 0.246 29.776 29.762 -0.385 0.000 0.844 93 H HN 0.138 nan 8.280 nan 0.000 0.340 94 Y N 1.030 121.317 120.300 -0.022 0.000 2.289 94 Y HA 0.336 4.886 4.550 0.000 0.000 0.332 94 Y C 0.178 176.065 175.900 -0.021 0.000 1.324 94 Y CA -0.433 57.643 58.100 -0.040 0.000 1.478 94 Y CB 0.395 38.901 38.460 0.077 0.000 1.378 94 Y HN 0.212 nan 8.280 nan 0.000 0.558 95 N N -0.263 118.580 118.700 0.238 0.000 2.399 95 N HA 0.424 5.164 4.740 0.000 0.000 0.295 95 N C -1.014 174.548 175.510 0.087 0.000 1.048 95 N CA -0.648 52.449 53.050 0.078 0.000 0.886 95 N CB 1.480 40.034 38.487 0.112 0.000 1.185 95 N HN 0.607 nan 8.380 nan 0.000 0.487 96 T N -1.428 113.045 114.554 -0.134 0.000 2.908 96 T HA 0.590 4.940 4.350 0.000 0.000 0.290 96 T C -1.152 173.289 174.700 -0.432 0.000 1.034 96 T CA -0.624 61.471 62.100 -0.008 0.000 1.010 96 T CB 0.850 69.834 68.868 0.194 0.000 1.068 96 T HN 0.269 nan 8.240 nan 0.000 0.481 97 Y N 0.858 121.272 120.300 0.190 0.000 2.363 97 Y HA 0.571 5.121 4.550 0.000 0.000 0.325 97 Y C -0.201 175.812 175.900 0.187 0.000 0.984 97 Y CA -1.134 57.014 58.100 0.080 0.000 1.248 97 Y CB 0.997 39.303 38.460 -0.258 0.000 1.116 97 Y HN 0.578 nan 8.280 nan 0.000 0.470 98 I N 1.938 122.634 120.570 0.210 0.000 2.392 98 I HA 0.229 4.399 4.170 0.000 0.000 0.295 98 I C 0.455 176.681 176.117 0.181 0.000 0.985 98 I CA -0.650 60.650 61.300 -0.001 0.000 1.221 98 I CB 1.608 39.449 38.000 -0.266 0.000 1.366 98 I HN 0.501 nan 8.210 nan 0.000 0.467 99 S N 5.493 121.287 115.700 0.156 0.000 2.515 99 S HA -0.011 4.459 4.470 0.000 0.000 0.285 99 S C 1.207 175.718 174.600 -0.148 0.000 1.265 99 S CA -0.069 58.111 58.200 -0.033 0.000 1.079 99 S CB 0.322 63.627 63.200 0.175 0.000 0.877 99 S HN 0.745 nan 8.310 nan 0.000 0.493 100 K N 4.490 124.724 120.400 -0.277 0.000 2.025 100 K HA -0.112 4.208 4.320 0.000 0.000 0.207 100 K C 2.117 178.575 176.600 -0.238 0.000 1.049 100 K CA 1.488 57.645 56.287 -0.215 0.000 0.933 100 K CB -0.231 32.132 32.500 -0.229 0.000 0.714 100 K HN 0.722 nan 8.250 nan 0.000 0.438 101 K N -0.303 119.905 120.400 -0.320 0.000 2.063 101 K HA -0.163 4.157 4.320 0.000 0.000 0.208 101 K C 0.741 176.986 176.600 -0.593 0.000 1.048 101 K CA 1.451 57.468 56.287 -0.451 0.000 0.928 101 K CB 0.024 32.198 32.500 -0.544 0.000 0.713 101 K HN 0.341 nan 8.250 nan 0.000 0.442 102 H N -0.930 118.041 119.070 -0.164 0.000 2.472 102 H HA 0.252 4.808 4.556 0.000 0.000 0.287 102 H C 1.002 176.155 175.328 -0.293 0.000 1.112 102 H CA 0.357 56.231 56.048 -0.290 0.000 1.021 102 H CB 0.745 30.297 29.762 -0.351 0.000 1.635 102 H HN 0.274 nan 8.280 nan 0.000 0.559 103 A N 1.578 124.303 122.820 -0.159 0.000 1.917 103 A HA -0.207 4.113 4.320 0.000 0.000 0.219 103 A C 2.307 179.808 177.584 -0.139 0.000 1.182 103 A CA 1.764 53.717 52.037 -0.141 0.000 0.633 103 A CB -0.084 18.851 19.000 -0.108 0.000 0.819 103 A HN 0.459 nan 8.150 nan 0.000 0.448 104 E N 0.704 120.817 120.200 -0.145 0.000 2.409 104 E HA -0.165 4.185 4.350 0.000 0.000 0.198 104 E C 1.161 177.668 176.600 -0.154 0.000 1.024 104 E CA 1.323 57.653 56.400 -0.118 0.000 0.861 104 E CB -0.314 29.322 29.700 -0.107 0.000 0.788 104 E HN 0.685 nan 8.360 nan 0.000 0.521 105 K N 0.285 120.511 120.400 -0.291 0.000 2.393 105 K HA 0.074 4.394 4.320 0.000 0.000 0.193 105 K C -0.203 176.279 176.600 -0.197 0.000 1.026 105 K CA 0.150 56.188 56.287 -0.415 0.000 1.064 105 K CB 0.066 31.867 32.500 -1.166 0.000 0.833 105 K HN -0.038 nan 8.250 nan 0.000 0.521 106 N N 0.520 119.139 118.700 -0.134 0.000 2.727 106 N HA -0.155 4.585 4.740 0.000 0.000 0.251 106 N C -1.682 173.868 175.510 0.067 0.000 1.040 106 N CA 0.721 53.715 53.050 -0.094 0.000 0.712 106 N CB -1.206 37.370 38.487 0.149 0.000 0.912 106 N HN 0.244 nan 8.380 nan 0.000 0.545 107 W N 0.677 121.845 121.300 -0.220 0.000 2.335 107 W HA 0.541 5.201 4.660 -0.000 0.000 0.307 107 W C 0.287 176.702 176.519 -0.173 0.000 1.117 107 W CA -0.571 56.734 57.345 -0.066 0.000 1.228 107 W CB -0.063 29.400 29.460 0.006 0.000 1.240 107 W HN -0.009 nan 8.180 nan 0.000 0.468 108 F N 1.190 121.267 119.950 0.211 0.000 2.575 108 F HA 0.534 5.061 4.527 0.000 0.000 0.330 108 F C 0.301 176.180 175.800 0.131 0.000 1.056 108 F CA -1.420 56.671 58.000 0.153 0.000 0.964 108 F CB 0.634 39.663 39.000 0.048 0.000 1.258 108 F HN -0.282 nan 8.300 nan 0.000 0.484 109 V N 1.298 121.418 119.914 0.343 0.000 2.614 109 V HA 0.686 4.806 4.120 0.000 0.000 0.291 109 V C 0.326 176.604 176.094 0.305 0.000 1.049 109 V CA 0.053 62.443 62.300 0.150 0.000 1.038 109 V CB 0.609 32.328 31.823 -0.174 0.000 0.980 109 V HN 0.902 nan 8.190 nan 0.000 0.481 110 G N 4.179 113.115 108.800 0.227 0.000 2.673 110 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 110 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 110 G C -1.849 173.101 174.900 0.083 0.000 1.450 110 G CA -0.751 44.468 45.100 0.199 0.000 0.837 110 G HN 0.576 nan 8.290 nan 0.000 0.505 111 L N 0.651 121.853 121.223 -0.034 0.000 2.362 111 L HA 0.535 4.875 4.340 0.000 0.000 0.271 111 L C 0.306 177.081 176.870 -0.157 0.000 1.002 111 L CA -1.013 53.769 54.840 -0.097 0.000 0.818 111 L CB 2.428 44.422 42.059 -0.108 0.000 1.298 111 L HN 0.400 nan 8.230 nan 0.000 0.420 112 K N 1.277 121.587 120.400 -0.149 0.000 2.107 112 K HA 0.244 4.564 4.320 0.000 0.000 0.251 112 K C 0.617 177.137 176.600 -0.133 0.000 1.012 112 K CA -0.667 55.538 56.287 -0.135 0.000 0.920 112 K CB 0.999 33.432 32.500 -0.113 0.000 1.033 112 K HN 0.448 nan 8.250 nan 0.000 0.478 113 K N 1.124 121.472 120.400 -0.086 0.000 2.211 113 K HA -0.181 4.139 4.320 0.000 0.000 0.204 113 K C 1.231 177.853 176.600 0.036 0.000 1.047 113 K CA 1.617 57.890 56.287 -0.023 0.000 0.935 113 K CB -0.204 32.279 32.500 -0.029 0.000 0.728 113 K HN 0.549 nan 8.250 nan 0.000 0.452 114 N N -0.258 118.411 118.700 -0.051 0.000 2.398 114 N HA -0.016 4.724 4.740 0.000 0.000 0.188 114 N C 1.042 176.408 175.510 -0.241 0.000 1.122 114 N CA 0.986 54.004 53.050 -0.054 0.000 0.866 114 N CB 0.549 39.009 38.487 -0.045 0.000 0.970 114 N HN 0.247 nan 8.380 nan 0.000 0.462 115 G N -0.490 107.971 108.800 -0.565 0.000 2.195 115 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 115 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 115 G C 0.053 174.712 174.900 -0.402 0.000 0.984 115 G CA 0.397 44.893 45.100 -1.007 0.000 0.633 115 G HN 0.859 nan 8.290 nan 0.000 0.525 116 S N -0.458 115.103 115.700 -0.232 0.000 2.610 116 S HA 0.624 5.094 4.470 0.000 0.000 0.273 116 S C 0.832 175.368 174.600 -0.106 0.000 1.274 116 S CA -0.183 57.940 58.200 -0.129 0.000 1.023 116 S CB 1.739 64.886 63.200 -0.088 0.000 0.962 116 S HN 0.813 nan 8.310 nan 0.000 0.523 117 C N 2.581 121.842 119.300 -0.065 0.000 2.703 117 C HA 0.259 4.719 4.460 0.000 0.000 0.411 117 C C 1.129 176.086 174.990 -0.056 0.000 1.290 117 C CA -0.263 58.728 59.018 -0.044 0.000 2.054 117 C CB -0.491 27.236 27.740 -0.022 0.000 2.732 117 C HN 0.779 nan 8.230 nan 0.000 0.650 118 K N 1.755 122.126 120.400 -0.048 0.000 2.110 118 K HA 0.390 4.710 4.320 0.000 0.000 0.263 118 K C -0.108 176.445 176.600 -0.079 0.000 0.975 118 K CA -0.390 55.858 56.287 -0.065 0.000 0.895 118 K CB 0.941 33.401 32.500 -0.065 0.000 1.060 118 K HN 0.611 nan 8.250 nan 0.000 0.448 119 R N 0.368 120.799 120.500 -0.116 0.000 2.349 119 R HA 0.095 4.435 4.340 0.000 0.000 0.299 119 R C 1.431 177.562 176.300 -0.282 0.000 1.027 119 R CA -0.109 55.876 56.100 -0.193 0.000 0.958 119 R CB 1.119 31.303 30.300 -0.194 0.000 1.047 119 R HN 0.931 nan 8.270 nan 0.000 0.468 120 G N 4.229 112.742 108.800 -0.478 0.000 2.624 120 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 120 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 120 G C -1.001 173.449 174.900 -0.749 0.000 1.169 120 G CA 0.691 45.348 45.100 -0.739 0.000 0.771 120 G HN 0.490 nan 8.290 nan 0.000 0.598 121 P HA -0.012 nan 4.420 nan 0.000 0.225 121 P C 1.537 178.837 177.300 0.000 0.000 1.148 121 P CA 0.756 63.744 63.100 -0.187 0.000 0.779 121 P CB 0.150 31.777 31.700 -0.123 0.000 0.780 122 R N -0.616 119.843 120.500 -0.069 0.000 2.359 122 R HA 0.162 4.502 4.340 0.000 0.000 0.231 122 R C 0.895 177.193 176.300 -0.002 0.000 0.913 122 R CA 0.419 56.517 56.100 -0.003 0.000 1.075 122 R CB -0.755 29.518 30.300 -0.046 0.000 1.087 122 R HN 0.291 nan 8.270 nan 0.000 0.515 123 T N -0.711 113.862 114.554 0.032 0.000 2.945 123 T HA 0.609 4.959 4.350 0.000 0.000 0.286 123 T C -0.320 174.469 174.700 0.149 0.000 1.025 123 T CA -0.632 61.464 62.100 -0.006 0.000 1.039 123 T CB 1.793 70.747 68.868 0.142 0.000 1.068 123 T HN 0.485 nan 8.240 nan 0.000 0.497 124 H N -2.278 116.802 119.070 0.016 0.000 2.951 124 H HA 0.395 4.951 4.556 0.000 0.000 0.292 124 H C -1.936 173.253 175.328 -0.233 0.000 1.412 124 H CA -1.237 54.851 56.048 0.067 0.000 1.206 124 H CB -0.482 29.363 29.762 0.138 0.000 1.862 124 H HN 0.566 nan 8.280 nan 0.000 0.502 125 Y N 0.928 121.330 120.300 0.169 0.000 2.702 125 Y HA 0.288 4.838 4.550 -0.000 0.000 0.336 125 Y C 1.958 177.921 175.900 0.104 0.000 1.235 125 Y CA 2.561 60.671 58.100 0.017 0.000 1.492 125 Y CB 0.477 39.039 38.460 0.170 0.000 1.308 125 Y HN 1.188 nan 8.280 nan 0.000 0.589 126 G N 1.432 110.323 108.800 0.152 0.000 2.238 126 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 126 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 126 G C 0.094 174.973 174.900 -0.035 0.000 0.996 126 G CA -0.222 44.937 45.100 0.099 0.000 0.632 126 G HN 0.550 nan 8.290 nan 0.000 0.503 127 Q N 0.111 119.792 119.800 -0.198 0.000 2.312 127 Q HA 0.537 4.877 4.340 0.000 0.000 0.236 127 Q C 0.931 176.769 176.000 -0.269 0.000 0.965 127 Q CA -0.512 55.127 55.803 -0.274 0.000 0.894 127 Q CB 0.789 29.263 28.738 -0.439 0.000 1.225 127 Q HN 0.008 nan 8.270 nan 0.000 0.478 128 K N 0.718 120.968 120.400 -0.249 0.000 2.243 128 K HA 0.023 4.343 4.320 0.000 0.000 0.201 128 K C 1.731 178.119 176.600 -0.353 0.000 1.051 128 K CA 0.885 56.997 56.287 -0.292 0.000 0.970 128 K CB -0.357 32.005 32.500 -0.231 0.000 0.755 128 K HN 0.680 nan 8.250 nan 0.000 0.465 129 A N 1.939 124.572 122.820 -0.312 0.000 2.024 129 A HA -0.132 4.188 4.320 0.000 0.000 0.220 129 A C 2.005 179.383 177.584 -0.343 0.000 1.164 129 A CA 1.450 53.300 52.037 -0.311 0.000 0.643 129 A CB -0.747 18.113 19.000 -0.234 0.000 0.806 129 A HN 0.450 nan 8.150 nan 0.000 0.451 130 I N -2.979 117.397 120.570 -0.323 0.000 3.684 130 I HA 0.258 4.428 4.170 0.000 0.000 0.304 130 I C -0.240 175.802 176.117 -0.125 0.000 1.278 130 I CA -0.113 61.078 61.300 -0.181 0.000 1.272 130 I CB -0.169 37.587 38.000 -0.406 0.000 1.029 130 I HN 0.014 nan 8.210 nan 0.000 0.458 131 L N 2.142 123.126 121.223 -0.399 0.000 2.278 131 L HA 0.446 4.786 4.340 0.000 0.000 0.287 131 L C -0.930 175.662 176.870 -0.463 0.000 1.072 131 L CA -0.145 54.453 54.840 -0.402 0.000 0.819 131 L CB 0.349 41.909 42.059 -0.832 0.000 1.176 131 L HN 0.012 nan 8.230 nan 0.000 0.435 132 F N 3.259 123.271 119.950 0.103 0.000 2.561 132 F HA 0.583 5.110 4.527 0.000 0.000 0.321 132 F C -0.087 175.914 175.800 0.335 0.000 1.065 132 F CA -0.688 57.435 58.000 0.206 0.000 0.934 132 F CB 1.891 41.042 39.000 0.251 0.000 1.215 132 F HN 0.181 nan 8.300 nan 0.000 0.471 133 L N 4.447 125.995 121.223 0.542 0.000 2.316 133 L HA 0.428 4.768 4.340 0.000 0.000 0.280 133 L C -2.526 174.578 176.870 0.390 0.000 1.006 133 L CA -1.974 53.113 54.840 0.413 0.000 0.836 133 L CB 1.914 44.231 42.059 0.431 0.000 1.221 133 L HN 0.259 nan 8.230 nan 0.000 0.418 134 P HA 0.290 nan 4.420 nan 0.000 0.287 134 P C -1.050 176.371 177.300 0.201 0.000 1.294 134 P CA -0.135 63.122 63.100 0.262 0.000 0.776 134 P CB 0.916 32.751 31.700 0.225 0.000 0.889 135 L N 5.918 127.270 121.223 0.215 0.000 2.346 135 L HA 0.519 4.859 4.340 0.000 0.000 0.274 135 L C -2.136 174.796 176.870 0.103 0.000 1.007 135 L CA -2.957 51.973 54.840 0.149 0.000 0.818 135 L CB 1.934 44.094 42.059 0.168 0.000 1.284 135 L HN 0.146 nan 8.230 nan 0.000 0.424 136 P HA 0.031 nan 4.420 nan 0.000 0.265 136 P C -0.138 177.170 177.300 0.013 0.000 1.193 136 P CA 0.001 63.124 63.100 0.038 0.000 0.765 136 P CB 1.033 32.746 31.700 0.022 0.000 0.823 137 V N 0.000 119.914 119.914 0.000 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.038 0.000 1.235 137 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556