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 3fje_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EESLFLERLE 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.150 121.855 118.700 0.009 0.000 2.430 2 N HA 0.466 5.206 4.740 -0.001 0.000 0.265 2 N C -0.542 174.891 175.510 -0.128 0.000 1.100 2 N CA 0.131 53.163 53.050 -0.031 0.000 0.961 2 N CB 1.579 40.080 38.487 0.022 0.000 1.075 2 N HN 0.310 nan 8.380 nan 0.000 0.478 3 L N 3.642 124.760 121.223 -0.176 0.000 2.334 3 L HA 0.561 4.901 4.340 -0.001 0.000 0.272 3 L C -1.900 174.916 176.870 -0.090 0.000 1.020 3 L CA -1.855 52.872 54.840 -0.189 0.000 0.812 3 L CB 1.599 43.497 42.059 -0.268 0.000 1.264 3 L HN 0.264 nan 8.230 nan 0.000 0.439 4 P HA 0.307 nan 4.420 nan 0.000 0.279 4 P C -2.660 174.613 177.300 -0.046 0.000 1.252 4 P CA -1.289 61.788 63.100 -0.037 0.000 0.811 4 P CB 0.247 31.933 31.700 -0.024 0.000 1.035 5 P HA 0.480 nan 4.420 nan 0.000 0.278 5 P C -0.037 177.223 177.300 -0.067 0.000 1.258 5 P CA 0.146 63.218 63.100 -0.046 0.000 0.811 5 P CB 0.698 32.383 31.700 -0.024 0.000 1.063 6 G N 0.642 109.385 108.800 -0.095 0.000 2.440 6 G HA2 0.150 4.110 3.960 -0.001 0.000 0.684 6 G HA3 0.150 4.110 3.960 -0.001 0.000 0.684 6 G C -1.369 173.378 174.900 -0.257 0.000 1.309 6 G CA -0.424 44.598 45.100 -0.129 0.000 0.931 6 G HN 0.999 nan 8.290 nan 0.000 0.612 7 N N -2.351 116.177 118.700 -0.286 0.000 2.761 7 N HA 0.709 5.448 4.740 -0.001 0.000 0.283 7 N C -0.236 174.998 175.510 -0.460 0.000 1.377 7 N CA -1.022 51.756 53.050 -0.453 0.000 0.791 7 N CB 0.766 39.133 38.487 -0.199 0.000 1.540 7 N HN 0.490 nan 8.380 nan 0.000 0.539 8 Y N -0.934 119.392 120.300 0.043 0.000 2.555 8 Y HA 0.435 4.985 4.550 -0.000 0.000 0.259 8 Y C 1.228 177.150 175.900 0.036 0.000 1.179 8 Y CA -0.591 57.536 58.100 0.046 0.000 1.230 8 Y CB -0.001 38.494 38.460 0.059 0.000 1.146 8 Y HN 0.445 nan 8.280 nan 0.000 0.526 9 K N 1.088 121.546 120.400 0.097 0.000 2.044 9 K HA -0.129 4.191 4.320 -0.001 0.000 0.210 9 K C 0.433 177.071 176.600 0.063 0.000 1.049 9 K CA 1.422 57.752 56.287 0.072 0.000 0.927 9 K CB 0.019 32.539 32.500 0.033 0.000 0.713 9 K HN 0.217 nan 8.250 nan 0.000 0.443 10 K N 0.618 121.049 120.400 0.051 0.000 2.221 10 K HA 0.295 4.614 4.320 -0.001 0.000 0.243 10 K C -2.588 174.041 176.600 0.048 0.000 0.968 10 K CA -2.373 53.937 56.287 0.038 0.000 0.846 10 K CB 1.510 34.021 32.500 0.019 0.000 1.141 10 K HN -0.112 nan 8.250 nan 0.000 0.434 11 P HA 0.093 nan 4.420 nan 0.000 0.272 11 P C -0.979 176.333 177.300 0.020 0.000 1.240 11 P CA -0.128 62.984 63.100 0.019 0.000 0.791 11 P CB 0.784 32.479 31.700 -0.008 0.000 0.978 12 K N 0.542 120.954 120.400 0.020 0.000 2.469 12 K HA 0.563 4.883 4.320 -0.001 0.000 0.268 12 K C -0.571 176.043 176.600 0.023 0.000 1.027 12 K CA -0.922 55.385 56.287 0.032 0.000 0.893 12 K CB 1.430 33.973 32.500 0.071 0.000 1.460 12 K HN 0.411 nan 8.250 nan 0.000 0.449 13 L N 2.046 123.303 121.223 0.058 0.000 2.313 13 L HA 0.469 4.808 4.340 -0.001 0.000 0.283 13 L C -0.269 176.759 176.870 0.263 0.000 1.013 13 L CA -0.818 54.082 54.840 0.099 0.000 0.816 13 L CB 1.002 43.057 42.059 -0.006 0.000 1.236 13 L HN 0.275 nan 8.230 nan 0.000 0.419 14 L N 4.350 125.736 121.223 0.273 0.000 2.288 14 L HA 0.258 4.598 4.340 -0.001 0.000 0.283 14 L C -0.634 176.575 176.870 0.565 0.000 1.072 14 L CA -0.427 54.601 54.840 0.313 0.000 0.862 14 L CB 0.192 42.227 42.059 -0.040 0.000 1.245 14 L HN 0.472 nan 8.230 nan 0.000 0.432 15 Y N 3.711 124.282 120.300 0.452 0.000 2.365 15 Y HA 0.196 4.746 4.550 -0.000 0.000 0.340 15 Y C 0.009 176.007 175.900 0.162 0.000 1.016 15 Y CA -0.422 57.814 58.100 0.226 0.000 1.196 15 Y CB 1.044 39.597 38.460 0.156 0.000 1.167 15 Y HN 0.552 nan 8.280 nan 0.000 0.509 16 C N 7.153 126.086 119.300 -0.612 0.000 2.255 16 C HA 0.301 4.761 4.460 -0.001 0.000 0.326 16 C C 1.508 175.924 174.990 -0.955 0.000 1.258 16 C CA 0.168 58.694 59.018 -0.818 0.000 1.676 16 C CB -1.061 26.236 27.740 -0.738 0.000 2.314 16 C HN 1.065 nan 8.230 nan 0.000 0.509 17 S N 4.262 119.565 115.700 -0.663 0.000 2.442 17 S HA -0.187 4.282 4.470 -0.001 0.000 0.236 17 S C 1.657 176.052 174.600 -0.340 0.000 1.007 17 S CA 1.715 59.681 58.200 -0.390 0.000 0.965 17 S CB -0.493 62.627 63.200 -0.134 0.000 0.773 17 S HN 0.894 nan 8.310 nan 0.000 0.504 18 N N 2.686 121.151 118.700 -0.392 0.000 2.069 18 N HA -0.043 4.697 4.740 -0.001 0.000 0.191 18 N C 1.449 176.843 175.510 -0.192 0.000 1.031 18 N CA 1.991 54.877 53.050 -0.274 0.000 0.852 18 N CB -0.849 37.467 38.487 -0.286 0.000 1.018 18 N HN 0.541 nan 8.380 nan 0.000 0.423 19 G N -3.095 105.592 108.800 -0.189 0.000 3.342 19 G HA2 0.371 4.331 3.960 -0.001 0.000 0.252 19 G HA3 0.371 4.331 3.960 -0.001 0.000 0.252 19 G C 0.524 175.256 174.900 -0.282 0.000 1.011 19 G CA 0.215 45.253 45.100 -0.103 0.000 0.869 19 G HN 0.614 nan 8.290 nan 0.000 0.514 20 G N 0.193 108.732 108.800 -0.435 0.000 2.182 20 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 20 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 20 G C -0.086 174.415 174.900 -0.666 0.000 1.042 20 G CA 0.254 45.019 45.100 -0.558 0.000 0.775 20 G HN 0.730 nan 8.290 nan 0.000 0.501 21 H N -1.356 117.396 119.070 -0.530 0.000 2.502 21 H HA 0.677 5.233 4.556 -0.000 0.000 0.338 21 H C -0.066 175.022 175.328 -0.399 0.000 1.155 21 H CA -0.560 55.265 56.048 -0.371 0.000 1.237 21 H CB 0.822 30.487 29.762 -0.162 0.000 1.534 21 H HN 0.117 nan 8.280 nan 0.000 0.523 22 F N 1.489 121.564 119.950 0.209 0.000 2.394 22 F HA 0.155 4.682 4.527 -0.001 0.000 0.340 22 F C 0.096 175.987 175.800 0.152 0.000 1.105 22 F CA -0.910 57.206 58.000 0.193 0.000 1.124 22 F CB 0.597 39.698 39.000 0.169 0.000 1.145 22 F HN 0.294 nan 8.300 nan 0.000 0.505 23 L N 4.577 125.981 121.223 0.302 0.000 2.499 23 L HA 0.230 4.570 4.340 -0.001 0.000 0.273 23 L C -0.036 176.897 176.870 0.105 0.000 1.195 23 L CA 0.416 55.337 54.840 0.136 0.000 0.882 23 L CB 0.074 42.110 42.059 -0.038 0.000 1.133 23 L HN 0.719 nan 8.230 nan 0.000 0.483 24 R N 5.434 125.974 120.500 0.067 0.000 2.628 24 R HA 0.598 4.937 4.340 -0.001 0.000 0.288 24 R C -1.522 174.789 176.300 0.019 0.000 0.980 24 R CA -0.662 55.478 56.100 0.067 0.000 0.891 24 R CB 1.107 31.468 30.300 0.101 0.000 1.188 24 R HN 0.750 nan 8.270 nan 0.000 0.450 25 I N 6.540 127.122 120.570 0.020 0.000 2.405 25 I HA 0.234 4.404 4.170 -0.001 0.000 0.280 25 I C -0.073 176.013 176.117 -0.052 0.000 1.027 25 I CA -0.660 60.631 61.300 -0.015 0.000 1.161 25 I CB 1.303 39.287 38.000 -0.027 0.000 1.300 25 I HN 0.443 nan 8.210 nan 0.000 0.463 26 L N 7.396 128.547 121.223 -0.120 0.000 2.452 26 L HA 0.174 4.514 4.340 -0.001 0.000 0.267 26 L C -1.235 175.505 176.870 -0.218 0.000 1.188 26 L CA -1.288 53.381 54.840 -0.286 0.000 0.821 26 L CB 0.326 42.269 42.059 -0.194 0.000 1.102 26 L HN 0.283 nan 8.230 nan 0.000 0.470 27 P HA -0.191 nan 4.420 nan 0.000 0.216 27 P C 0.542 177.810 177.300 -0.053 0.000 1.153 27 P CA 1.224 64.254 63.100 -0.116 0.000 0.858 27 P CB -0.020 31.622 31.700 -0.096 0.000 0.789 28 D N -1.500 118.864 120.400 -0.060 0.000 2.348 28 D HA 0.049 4.688 4.640 -0.001 0.000 0.248 28 D C 1.299 177.602 176.300 0.005 0.000 1.142 28 D CA 0.610 54.597 54.000 -0.021 0.000 0.904 28 D CB -1.349 39.436 40.800 -0.025 0.000 0.901 28 D HN 0.250 nan 8.370 nan 0.000 0.523 29 G N -0.484 108.322 108.800 0.011 0.000 2.148 29 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 29 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 29 G C 0.358 175.300 174.900 0.069 0.000 0.981 29 G CA 0.496 45.635 45.100 0.064 0.000 0.670 29 G HN 0.495 nan 8.290 nan 0.000 0.528 30 T N 0.096 114.661 114.554 0.017 0.000 2.910 30 T HA 0.545 4.895 4.350 -0.001 0.000 0.293 30 T C 0.198 174.901 174.700 0.005 0.000 1.015 30 T CA -0.134 61.975 62.100 0.015 0.000 1.094 30 T CB 2.573 71.433 68.868 -0.013 0.000 0.968 30 T HN 0.527 nan 8.240 nan 0.000 0.521 31 V N 4.076 123.998 119.914 0.014 0.000 2.531 31 V HA 0.577 4.696 4.120 -0.001 0.000 0.301 31 V C -0.527 175.559 176.094 -0.013 0.000 1.034 31 V CA -0.751 61.548 62.300 -0.002 0.000 0.865 31 V CB 1.626 33.450 31.823 0.001 0.000 0.995 31 V HN 1.114 nan 8.190 nan 0.000 0.424 32 D N 3.255 123.645 120.400 -0.016 0.000 3.236 32 D HA 0.659 5.299 4.640 -0.001 0.000 0.325 32 D C -0.191 176.099 176.300 -0.017 0.000 1.352 32 D CA -0.217 53.763 54.000 -0.033 0.000 0.979 32 D CB 1.526 42.300 40.800 -0.043 0.000 1.410 32 D HN 0.719 nan 8.370 nan 0.000 0.588 33 G N -1.766 106.999 108.800 -0.058 0.000 2.612 33 G HA2 0.556 4.516 3.960 -0.001 0.000 0.298 33 G HA3 0.556 4.516 3.960 -0.001 0.000 0.298 33 G C -1.456 173.497 174.900 0.089 0.000 1.336 33 G CA -0.500 44.602 45.100 0.003 0.000 0.953 33 G HN 0.545 nan 8.290 nan 0.000 0.482 34 T N -0.733 113.989 114.554 0.279 0.000 2.916 34 T HA 0.416 4.765 4.350 -0.001 0.000 0.305 34 T C 0.646 175.567 174.700 0.369 0.000 1.119 34 T CA -0.661 61.647 62.100 0.346 0.000 1.008 34 T CB 1.603 70.614 68.868 0.238 0.000 1.129 34 T HN 0.399 nan 8.240 nan 0.000 0.480 35 R N 1.237 121.880 120.500 0.239 0.000 2.297 35 R HA 0.099 4.439 4.340 -0.001 0.000 0.197 35 R C -0.139 176.338 176.300 0.295 0.000 0.943 35 R CA -0.060 56.117 56.100 0.128 0.000 1.038 35 R CB 0.083 30.343 30.300 -0.066 0.000 0.957 35 R HN 0.525 nan 8.270 nan 0.000 0.484 36 D N 1.549 122.103 120.400 0.256 0.000 2.359 36 D HA -0.019 4.620 4.640 -0.001 0.000 0.250 36 D C 0.924 177.326 176.300 0.170 0.000 1.264 36 D CA 0.128 54.239 54.000 0.185 0.000 0.911 36 D CB 0.575 41.450 40.800 0.124 0.000 1.056 36 D HN -0.086 nan 8.370 nan 0.000 0.499 37 R N 2.099 122.675 120.500 0.125 0.000 2.285 37 R HA -0.099 4.240 4.340 -0.001 0.000 0.213 37 R C 1.490 177.718 176.300 -0.120 0.000 1.068 37 R CA 1.119 57.148 56.100 -0.118 0.000 1.004 37 R CB 0.139 30.375 30.300 -0.106 0.000 0.873 37 R HN 0.467 nan 8.270 nan 0.000 0.467 38 S N -0.576 115.103 115.700 -0.036 0.000 2.558 38 S HA -0.040 4.429 4.470 -0.001 0.000 0.217 38 S C 0.489 175.066 174.600 -0.038 0.000 0.975 38 S CA -0.331 57.844 58.200 -0.041 0.000 0.912 38 S CB 0.024 63.215 63.200 -0.015 0.000 0.776 38 S HN 0.201 nan 8.310 nan 0.000 0.526 39 D N 1.653 122.046 120.400 -0.013 0.000 2.488 39 D HA -0.016 4.624 4.640 -0.001 0.000 0.238 39 D C 0.420 176.682 176.300 -0.064 0.000 1.138 39 D CA 0.257 54.262 54.000 0.009 0.000 0.873 39 D CB 0.757 41.605 40.800 0.080 0.000 1.183 39 D HN 0.245 nan 8.370 nan 0.000 0.458 40 Q N 2.321 122.035 119.800 -0.144 0.000 2.403 40 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 40 Q C 0.299 176.032 176.000 -0.445 0.000 0.932 40 Q CA 0.514 56.135 55.803 -0.302 0.000 0.945 40 Q CB 0.046 28.563 28.738 -0.368 0.000 1.045 40 Q HN 0.580 nan 8.270 nan 0.000 0.511 41 H N -0.611 118.447 119.070 -0.020 0.000 2.592 41 H HA 0.191 4.747 4.556 -0.001 0.000 0.279 41 H C 1.557 176.872 175.328 -0.020 0.000 1.089 41 H CA -0.050 55.985 56.048 -0.021 0.000 1.150 41 H CB 0.373 30.129 29.762 -0.010 0.000 1.575 41 H HN 0.185 nan 8.280 nan 0.000 0.547 42 I N -2.135 118.458 120.570 0.038 0.000 3.968 42 I HA 0.189 4.359 4.170 -0.001 0.000 0.328 42 I C -0.323 175.777 176.117 -0.028 0.000 1.290 42 I CA -0.234 61.083 61.300 0.029 0.000 1.163 42 I CB 0.269 38.286 38.000 0.029 0.000 1.024 42 I HN -0.107 nan 8.210 nan 0.000 0.413 43 Q N 2.994 122.759 119.800 -0.058 0.000 2.307 43 Q HA 0.550 4.890 4.340 -0.001 0.000 0.261 43 Q C -0.962 175.005 176.000 -0.056 0.000 1.051 43 Q CA 0.603 56.366 55.803 -0.067 0.000 0.911 43 Q CB 1.275 29.965 28.738 -0.081 0.000 1.227 43 Q HN 0.453 nan 8.270 nan 0.000 0.418 44 L N 2.292 123.486 121.223 -0.049 0.000 2.346 44 L HA 0.472 4.811 4.340 -0.001 0.000 0.276 44 L C -0.335 176.511 176.870 -0.041 0.000 1.006 44 L CA -1.171 53.632 54.840 -0.061 0.000 0.817 44 L CB 1.845 43.855 42.059 -0.082 0.000 1.272 44 L HN 0.451 nan 8.230 nan 0.000 0.421 45 Q N 3.042 122.812 119.800 -0.051 0.000 2.347 45 Q HA 0.523 4.862 4.340 -0.001 0.000 0.262 45 Q C -1.473 174.531 176.000 0.007 0.000 0.980 45 Q CA -0.332 55.464 55.803 -0.011 0.000 0.867 45 Q CB 1.484 30.207 28.738 -0.024 0.000 1.242 45 Q HN 0.431 nan 8.270 nan 0.000 0.453 46 L N 2.707 123.968 121.223 0.063 0.000 2.357 46 L HA 0.706 5.045 4.340 -0.001 0.000 0.273 46 L C -0.350 176.493 176.870 -0.046 0.000 1.080 46 L CA 0.204 55.065 54.840 0.035 0.000 0.803 46 L CB 1.818 43.966 42.059 0.149 0.000 1.174 46 L HN 0.886 nan 8.230 nan 0.000 0.443 47 S N 1.047 116.628 115.700 -0.197 0.000 2.540 47 S HA 0.909 5.379 4.470 -0.001 0.000 0.275 47 S C -0.800 173.563 174.600 -0.395 0.000 1.123 47 S CA -0.773 57.293 58.200 -0.223 0.000 0.907 47 S CB 1.606 64.850 63.200 0.072 0.000 1.081 47 S HN 0.786 nan 8.310 nan 0.000 0.476 48 A N 1.167 123.728 122.820 -0.431 0.000 2.310 48 A HA 0.729 5.049 4.320 -0.001 0.000 0.299 48 A C 0.745 178.282 177.584 -0.079 0.000 1.147 48 A CA -0.344 51.523 52.037 -0.283 0.000 0.818 48 A CB 0.885 19.823 19.000 -0.104 0.000 1.096 48 A HN 1.003 nan 8.150 nan 0.000 0.495 49 E N 1.236 121.372 120.200 -0.107 0.000 2.098 49 E HA 0.215 4.565 4.350 -0.001 0.000 0.196 49 E C 0.382 176.976 176.600 -0.010 0.000 0.955 49 E CA 1.157 57.526 56.400 -0.052 0.000 0.936 49 E CB 0.248 29.846 29.700 -0.170 0.000 1.054 49 E HN 0.561 nan 8.360 nan 0.000 0.482 50 S N -0.297 115.393 115.700 -0.016 0.000 2.704 50 S HA 0.485 4.955 4.470 -0.001 0.000 0.305 50 S C -0.911 173.735 174.600 0.077 0.000 1.107 50 S CA -0.745 57.475 58.200 0.033 0.000 0.993 50 S CB 1.806 65.021 63.200 0.025 0.000 1.110 50 S HN 0.176 nan 8.310 nan 0.000 0.534 51 V N 2.216 122.209 119.914 0.132 0.000 2.539 51 V HA 0.291 4.411 4.120 -0.001 0.000 0.300 51 V C 1.497 177.727 176.094 0.226 0.000 1.019 51 V CA 1.492 63.910 62.300 0.196 0.000 1.160 51 V CB -0.512 31.474 31.823 0.271 0.000 0.901 51 V HN 1.303 nan 8.190 nan 0.000 0.481 52 G N 3.729 112.604 108.800 0.123 0.000 2.176 52 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 52 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 52 G C -0.020 174.922 174.900 0.069 0.000 0.979 52 G CA 0.206 45.331 45.100 0.043 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.530 53 E N -0.053 120.173 120.200 0.043 0.000 2.179 53 E HA 0.617 4.967 4.350 -0.001 0.000 0.275 53 E C 0.170 176.700 176.600 -0.117 0.000 0.945 53 E CA -0.398 55.982 56.400 -0.034 0.000 0.792 53 E CB 2.701 32.345 29.700 -0.093 0.000 1.125 53 E HN 0.826 nan 8.360 nan 0.000 0.397 54 V N -0.248 119.594 119.914 -0.119 0.000 3.160 54 V HA 0.571 4.691 4.120 -0.001 0.000 0.310 54 V C -1.502 174.462 176.094 -0.217 0.000 1.181 54 V CA -0.896 61.288 62.300 -0.194 0.000 1.047 54 V CB 1.278 33.057 31.823 -0.074 0.000 1.068 54 V HN 0.542 nan 8.190 nan 0.000 0.441 55 Y N 0.996 121.311 120.300 0.025 0.000 2.446 55 Y HA 0.787 5.337 4.550 -0.001 0.000 0.338 55 Y C -0.006 175.937 175.900 0.072 0.000 1.055 55 Y CA -1.249 56.931 58.100 0.133 0.000 1.101 55 Y CB 2.065 40.637 38.460 0.187 0.000 1.221 55 Y HN 0.588 nan 8.280 nan 0.000 0.460 56 I N 3.526 124.247 120.570 0.252 0.000 2.448 56 I HA 0.329 4.499 4.170 -0.001 0.000 0.281 56 I C -0.702 175.400 176.117 -0.024 0.000 1.027 56 I CA -0.608 60.689 61.300 -0.004 0.000 1.111 56 I CB 1.201 39.063 38.000 -0.229 0.000 1.236 56 I HN 0.386 nan 8.210 nan 0.000 0.452 57 K N 4.539 124.865 120.400 -0.122 0.000 2.345 57 K HA 0.438 4.758 4.320 -0.001 0.000 0.255 57 K C -0.342 176.122 176.600 -0.227 0.000 0.934 57 K CA -0.463 55.630 56.287 -0.323 0.000 0.801 57 K CB 1.966 34.043 32.500 -0.705 0.000 1.137 57 K HN 0.469 nan 8.250 nan 0.000 0.424 58 S N 2.065 117.645 115.700 -0.200 0.000 2.498 58 S HA -0.020 4.450 4.470 -0.001 0.000 0.281 58 S C 1.228 175.754 174.600 -0.123 0.000 1.265 58 S CA 0.015 58.147 58.200 -0.114 0.000 1.071 58 S CB 0.427 63.596 63.200 -0.051 0.000 0.894 58 S HN 0.728 nan 8.310 nan 0.000 0.491 59 T N 1.940 116.437 114.554 -0.095 0.000 3.035 59 T HA -0.025 4.324 4.350 -0.001 0.000 0.268 59 T C 1.378 176.033 174.700 -0.074 0.000 1.109 59 T CA 1.014 63.062 62.100 -0.087 0.000 1.119 59 T CB -0.165 68.660 68.868 -0.071 0.000 0.900 59 T HN 0.645 nan 8.240 nan 0.000 0.503 60 E N 2.210 122.370 120.200 -0.067 0.000 2.060 60 E HA -0.054 4.296 4.350 -0.001 0.000 0.189 60 E C 2.290 178.881 176.600 -0.016 0.000 0.974 60 E CA 1.778 58.140 56.400 -0.064 0.000 0.808 60 E CB -0.454 29.166 29.700 -0.134 0.000 0.768 60 E HN 0.678 nan 8.360 nan 0.000 0.453 61 T N -4.226 110.337 114.554 0.016 0.000 3.015 61 T HA 0.328 4.678 4.350 -0.001 0.000 0.250 61 T C 1.586 176.267 174.700 -0.032 0.000 1.057 61 T CA 0.545 62.658 62.100 0.020 0.000 1.066 61 T CB 0.369 69.272 68.868 0.058 0.000 0.959 61 T HN 0.355 nan 8.240 nan 0.000 0.488 62 G N 1.383 110.130 108.800 -0.089 0.000 2.176 62 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 62 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 62 G C -0.093 174.663 174.900 -0.241 0.000 0.979 62 G CA 0.056 45.057 45.100 -0.165 0.000 0.641 62 G HN 0.693 nan 8.290 nan 0.000 0.530 63 Q N -0.512 119.198 119.800 -0.150 0.000 2.352 63 Q HA 0.474 4.814 4.340 -0.001 0.000 0.260 63 Q C -0.540 175.336 176.000 -0.206 0.000 0.976 63 Q CA 0.014 55.761 55.803 -0.094 0.000 0.881 63 Q CB 0.604 29.328 28.738 -0.022 0.000 1.235 63 Q HN 0.441 nan 8.270 nan 0.000 0.419 64 Y N 1.065 121.339 120.300 -0.043 0.000 2.320 64 Y HA 0.216 4.766 4.550 -0.000 0.000 0.334 64 Y C 0.045 175.911 175.900 -0.057 0.000 1.055 64 Y CA -0.878 57.199 58.100 -0.037 0.000 1.143 64 Y CB 0.786 39.219 38.460 -0.046 0.000 1.193 64 Y HN 0.514 nan 8.280 nan 0.000 0.477 65 L N 3.439 124.723 121.223 0.101 0.000 2.485 65 L HA 0.526 4.866 4.340 -0.001 0.000 0.275 65 L C -0.167 176.796 176.870 0.154 0.000 1.207 65 L CA 0.369 55.226 54.840 0.028 0.000 0.855 65 L CB -0.157 41.855 42.059 -0.078 0.000 1.114 65 L HN 0.751 nan 8.230 nan 0.000 0.485 66 A N 5.974 128.748 122.820 -0.076 0.000 2.609 66 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 66 A C -1.277 176.304 177.584 -0.005 0.000 1.096 66 A CA -0.658 51.321 52.037 -0.097 0.000 0.684 66 A CB 1.325 20.016 19.000 -0.515 0.000 1.282 66 A HN 0.777 nan 8.150 nan 0.000 0.412 67 M N 2.102 121.843 119.600 0.235 0.000 2.259 67 M HA 0.459 4.938 4.480 -0.001 0.000 0.304 67 M C -1.042 175.542 176.300 0.472 0.000 1.019 67 M CA -0.575 54.955 55.300 0.383 0.000 0.922 67 M CB 1.367 34.228 32.600 0.436 0.000 1.600 67 M HN 0.964 nan 8.290 nan 0.000 0.433 68 D N 1.908 122.597 120.400 0.482 0.000 2.433 68 D HA 0.082 4.722 4.640 -0.001 0.000 0.255 68 D C 0.768 177.231 176.300 0.273 0.000 1.226 68 D CA -0.220 53.989 54.000 0.349 0.000 1.015 68 D CB 0.404 41.277 40.800 0.122 0.000 1.091 68 D HN 0.601 nan 8.370 nan 0.000 0.527 69 T N -1.691 113.002 114.554 0.231 0.000 2.929 69 T HA -0.132 4.218 4.350 -0.001 0.000 0.271 69 T C 0.649 175.471 174.700 0.203 0.000 1.085 69 T CA 1.231 63.470 62.100 0.231 0.000 1.125 69 T CB -0.471 68.512 68.868 0.191 0.000 0.874 69 T HN 0.338 nan 8.240 nan 0.000 0.494 70 D N -0.216 120.241 120.400 0.095 0.000 2.339 70 D HA 0.230 4.870 4.640 -0.001 0.000 0.217 70 D C 1.470 177.614 176.300 -0.261 0.000 1.050 70 D CA 0.736 54.730 54.000 -0.010 0.000 0.856 70 D CB 0.186 40.969 40.800 -0.028 0.000 0.922 70 D HN 0.558 nan 8.370 nan 0.000 0.518 71 G N 1.492 110.148 108.800 -0.240 0.000 2.141 71 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 71 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 71 G C 0.155 174.941 174.900 -0.190 0.000 0.982 71 G CA -0.055 44.741 45.100 -0.507 0.000 0.662 71 G HN 0.381 nan 8.290 nan 0.000 0.527 72 L N 0.991 122.190 121.223 -0.040 0.000 2.292 72 L HA 0.679 5.018 4.340 -0.001 0.000 0.284 72 L C 0.788 177.764 176.870 0.176 0.000 1.065 72 L CA -0.968 53.890 54.840 0.030 0.000 0.806 72 L CB 0.617 42.686 42.059 0.017 0.000 1.175 72 L HN 0.146 nan 8.230 nan 0.000 0.431 73 L N 5.472 126.785 121.223 0.150 0.000 2.395 73 L HA 0.376 4.716 4.340 -0.001 0.000 0.269 73 L C -0.808 176.216 176.870 0.257 0.000 1.133 73 L CA -0.280 54.671 54.840 0.185 0.000 0.812 73 L CB 0.839 42.944 42.059 0.077 0.000 1.125 73 L HN 0.593 nan 8.230 nan 0.000 0.452 74 Y N -0.005 120.341 120.300 0.077 0.000 2.656 74 Y HA 0.687 5.237 4.550 -0.001 0.000 0.334 74 Y C -0.367 175.577 175.900 0.074 0.000 1.179 74 Y CA -1.512 56.622 58.100 0.056 0.000 1.050 74 Y CB 1.001 39.492 38.460 0.052 0.000 1.308 74 Y HN 0.470 nan 8.280 nan 0.000 0.456 75 G N 1.076 109.924 108.800 0.079 0.000 2.325 75 G HA2 0.451 4.411 3.960 -0.001 0.000 0.298 75 G HA3 0.451 4.411 3.960 -0.001 0.000 0.298 75 G C -1.052 173.905 174.900 0.096 0.000 1.134 75 G CA -0.467 44.631 45.100 -0.002 0.000 0.876 75 G HN 0.718 nan 8.290 nan 0.000 0.452 76 S N 1.224 116.935 115.700 0.018 0.000 2.525 76 S HA 0.238 4.708 4.470 -0.001 0.000 0.290 76 S C 1.236 175.942 174.600 0.176 0.000 1.152 76 S CA -0.699 57.593 58.200 0.152 0.000 1.072 76 S CB 1.403 64.658 63.200 0.091 0.000 1.027 76 S HN 0.581 nan 8.310 nan 0.000 0.500 77 Q N 1.626 121.521 119.800 0.159 0.000 2.119 77 Q HA -0.006 4.333 4.340 -0.001 0.000 0.201 77 Q C 0.842 176.943 176.000 0.169 0.000 0.972 77 Q CA 1.228 57.111 55.803 0.134 0.000 0.847 77 Q CB -0.418 28.375 28.738 0.091 0.000 0.903 77 Q HN 0.881 nan 8.270 nan 0.000 0.433 78 T N -1.336 113.278 114.554 0.100 0.000 2.907 78 T HA 0.450 4.800 4.350 -0.001 0.000 0.292 78 T C -2.832 171.704 174.700 -0.272 0.000 1.043 78 T CA -2.268 59.804 62.100 -0.046 0.000 1.003 78 T CB 2.590 71.418 68.868 -0.066 0.000 1.084 78 T HN -0.144 nan 8.240 nan 0.000 0.483 79 P HA 0.224 nan 4.420 nan 0.000 0.277 79 P C -0.946 176.137 177.300 -0.362 0.000 1.354 79 P CA -0.251 62.296 63.100 -0.921 0.000 0.891 79 P CB -0.028 30.599 31.700 -1.787 0.000 1.058 80 N N 2.124 120.740 118.700 -0.140 0.000 2.725 80 N HA 0.093 4.833 4.740 -0.001 0.000 0.312 80 N C 1.213 176.725 175.510 0.003 0.000 1.295 80 N CA -0.868 52.156 53.050 -0.043 0.000 0.914 80 N CB 0.114 38.601 38.487 0.001 0.000 1.177 80 N HN 0.304 nan 8.380 nan 0.000 0.601 81 E N -0.640 119.551 120.200 -0.016 0.000 2.153 81 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 81 E C 0.618 177.161 176.600 -0.095 0.000 0.988 81 E CA 1.293 57.661 56.400 -0.053 0.000 0.811 81 E CB -0.388 29.272 29.700 -0.066 0.000 0.746 81 E HN 0.691 nan 8.360 nan 0.000 0.466 82 E N 0.488 120.662 120.200 -0.042 0.000 2.482 82 E HA 0.010 4.359 4.350 -0.001 0.000 0.196 82 E C 1.268 177.772 176.600 -0.159 0.000 1.047 82 E CA 0.463 56.836 56.400 -0.046 0.000 0.869 82 E CB 0.209 29.990 29.700 0.135 0.000 0.836 82 E HN 0.193 nan 8.360 nan 0.000 0.520 83 S N 0.372 116.013 115.700 -0.099 0.000 2.548 83 S HA 0.130 4.600 4.470 -0.001 0.000 0.215 83 S C 0.600 175.138 174.600 -0.102 0.000 0.976 83 S CA -0.016 58.194 58.200 0.016 0.000 0.908 83 S CB 0.317 63.623 63.200 0.178 0.000 0.781 83 S HN 0.139 nan 8.310 nan 0.000 0.519 84 L N 2.076 123.064 121.223 -0.391 0.000 2.292 84 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 84 L C -1.071 175.364 176.870 -0.725 0.000 1.065 84 L CA -0.264 54.270 54.840 -0.510 0.000 0.806 84 L CB 0.844 42.659 42.059 -0.406 0.000 1.175 84 L HN 0.145 nan 8.230 nan 0.000 0.431 85 F N 2.876 122.764 119.950 -0.103 0.000 2.563 85 F HA 0.472 4.999 4.527 -0.000 0.000 0.316 85 F C -0.223 175.590 175.800 0.022 0.000 1.076 85 F CA -0.686 57.316 58.000 0.004 0.000 0.921 85 F CB 1.688 40.739 39.000 0.086 0.000 1.209 85 F HN 0.135 nan 8.300 nan 0.000 0.462 86 L N 2.283 123.625 121.223 0.198 0.000 2.261 86 L HA 0.344 4.683 4.340 -0.001 0.000 0.289 86 L C 0.045 176.981 176.870 0.111 0.000 1.059 86 L CA -0.309 54.599 54.840 0.113 0.000 0.816 86 L CB 0.855 42.950 42.059 0.060 0.000 1.191 86 L HN 0.634 nan 8.230 nan 0.000 0.431 87 E N 5.248 125.500 120.200 0.088 0.000 2.152 87 E HA 0.285 4.635 4.350 -0.001 0.000 0.285 87 E C -0.793 175.738 176.600 -0.116 0.000 1.043 87 E CA -0.653 55.701 56.400 -0.077 0.000 0.839 87 E CB 0.637 30.421 29.700 0.141 0.000 1.069 87 E HN 0.442 nan 8.360 nan 0.000 0.399 88 R N 3.185 123.590 120.500 -0.158 0.000 2.837 88 R HA 0.388 4.728 4.340 -0.001 0.000 0.271 88 R C -0.704 175.572 176.300 -0.040 0.000 0.993 88 R CA -1.146 54.912 56.100 -0.069 0.000 0.931 88 R CB 1.140 31.461 30.300 0.035 0.000 1.206 88 R HN 0.526 nan 8.270 nan 0.000 0.474 89 L N 1.140 122.359 121.223 -0.007 0.000 2.395 89 L HA 0.338 4.678 4.340 -0.001 0.000 0.269 89 L C -0.312 176.619 176.870 0.102 0.000 1.133 89 L CA 0.295 55.156 54.840 0.034 0.000 0.812 89 L CB 0.683 42.755 42.059 0.022 0.000 1.125 89 L HN 0.582 nan 8.230 nan 0.000 0.452 90 E N 2.103 122.391 120.200 0.148 0.000 2.331 90 E HA 0.320 4.670 4.350 -0.001 0.000 0.275 90 E C -0.831 175.909 176.600 0.233 0.000 0.895 90 E CA -0.299 56.218 56.400 0.196 0.000 0.753 90 E CB 1.181 31.011 29.700 0.218 0.000 1.216 90 E HN 0.595 nan 8.360 nan 0.000 0.434 91 E N 2.697 123.011 120.200 0.190 0.000 2.440 91 E HA -0.334 4.016 4.350 -0.001 0.000 0.246 91 E C -0.633 176.066 176.600 0.166 0.000 1.165 91 E CA 0.809 57.324 56.400 0.192 0.000 0.726 91 E CB -1.568 28.305 29.700 0.288 0.000 1.271 91 E HN 0.795 nan 8.360 nan 0.000 0.397 92 N N -2.125 116.648 118.700 0.121 0.000 2.681 92 N HA -0.291 4.449 4.740 -0.001 0.000 0.250 92 N C 0.365 175.944 175.510 0.114 0.000 1.133 92 N CA 1.634 54.735 53.050 0.085 0.000 0.732 92 N CB -0.717 37.800 38.487 0.050 0.000 1.107 92 N HN 0.613 nan 8.380 nan 0.000 0.559 93 H N -2.534 116.515 119.070 -0.035 0.000 1.829 93 H HA 0.243 4.798 4.556 -0.001 0.000 0.154 93 H C -0.369 174.836 175.328 -0.205 0.000 0.995 93 H CA 0.298 56.229 56.048 -0.195 0.000 0.966 93 H CB 0.211 29.720 29.762 -0.422 0.000 0.844 93 H HN 0.161 nan 8.280 nan 0.000 0.340 94 Y N 0.991 121.249 120.300 -0.070 0.000 2.340 94 Y HA 0.394 4.944 4.550 -0.001 0.000 0.327 94 Y C 0.234 176.114 175.900 -0.034 0.000 1.321 94 Y CA -0.570 57.457 58.100 -0.121 0.000 1.433 94 Y CB 0.441 38.867 38.460 -0.057 0.000 1.373 94 Y HN 0.153 nan 8.280 nan 0.000 0.538 95 N N -0.284 118.532 118.700 0.194 0.000 2.405 95 N HA 0.488 5.228 4.740 -0.001 0.000 0.299 95 N C -0.962 174.572 175.510 0.040 0.000 1.075 95 N CA -0.676 52.400 53.050 0.044 0.000 0.884 95 N CB 1.643 40.162 38.487 0.052 0.000 1.194 95 N HN 0.643 nan 8.380 nan 0.000 0.491 96 T N -1.736 112.716 114.554 -0.170 0.000 2.916 96 T HA 0.646 4.995 4.350 -0.001 0.000 0.292 96 T C -1.332 173.104 174.700 -0.441 0.000 1.055 96 T CA -0.630 61.458 62.100 -0.019 0.000 1.009 96 T CB 0.950 69.966 68.868 0.247 0.000 1.118 96 T HN 0.275 nan 8.240 nan 0.000 0.497 97 Y N 0.201 120.650 120.300 0.249 0.000 2.329 97 Y HA 0.601 5.151 4.550 -0.001 0.000 0.328 97 Y C -0.266 175.721 175.900 0.145 0.000 0.992 97 Y CA -1.176 56.999 58.100 0.125 0.000 1.151 97 Y CB 1.418 39.812 38.460 -0.109 0.000 1.150 97 Y HN 0.607 nan 8.280 nan 0.000 0.450 98 I N 2.106 122.771 120.570 0.158 0.000 2.412 98 I HA 0.269 4.438 4.170 -0.001 0.000 0.296 98 I C 0.307 176.552 176.117 0.214 0.000 0.987 98 I CA -0.864 60.405 61.300 -0.051 0.000 1.180 98 I CB 1.776 39.578 38.000 -0.330 0.000 1.340 98 I HN 0.550 nan 8.210 nan 0.000 0.455 99 S N 5.613 121.452 115.700 0.231 0.000 2.515 99 S HA -0.004 4.466 4.470 -0.001 0.000 0.285 99 S C 1.166 175.698 174.600 -0.113 0.000 1.265 99 S CA -0.096 58.134 58.200 0.050 0.000 1.079 99 S CB 0.437 63.785 63.200 0.245 0.000 0.877 99 S HN 0.762 nan 8.310 nan 0.000 0.493 100 K N 4.509 124.758 120.400 -0.252 0.000 2.026 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 100 K C 2.114 178.574 176.600 -0.232 0.000 1.048 100 K CA 1.637 57.803 56.287 -0.201 0.000 0.929 100 K CB -0.273 32.097 32.500 -0.217 0.000 0.713 100 K HN 0.744 nan 8.250 nan 0.000 0.439 101 K N -0.328 119.889 120.400 -0.305 0.000 2.103 101 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 101 K C 0.789 177.004 176.600 -0.642 0.000 1.048 101 K CA 1.486 57.507 56.287 -0.444 0.000 0.930 101 K CB 0.008 32.210 32.500 -0.496 0.000 0.716 101 K HN 0.370 nan 8.250 nan 0.000 0.444 102 H N -1.018 117.915 119.070 -0.228 0.000 2.469 102 H HA 0.247 4.803 4.556 -0.001 0.000 0.286 102 H C 1.057 176.170 175.328 -0.358 0.000 1.106 102 H CA 0.378 56.176 56.048 -0.417 0.000 1.055 102 H CB 0.801 30.189 29.762 -0.623 0.000 1.618 102 H HN 0.276 nan 8.280 nan 0.000 0.559 103 A N 1.622 124.330 122.820 -0.186 0.000 1.940 103 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 103 A C 2.324 179.833 177.584 -0.125 0.000 1.176 103 A CA 1.638 53.591 52.037 -0.140 0.000 0.631 103 A CB -0.034 18.902 19.000 -0.107 0.000 0.814 103 A HN 0.412 nan 8.150 nan 0.000 0.446 104 E N 0.823 120.938 120.200 -0.142 0.000 2.265 104 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 104 E C 1.118 177.661 176.600 -0.095 0.000 0.996 104 E CA 1.476 57.818 56.400 -0.097 0.000 0.832 104 E CB -0.385 29.256 29.700 -0.099 0.000 0.756 104 E HN 0.665 nan 8.360 nan 0.000 0.491 105 K N 0.285 120.561 120.400 -0.208 0.000 2.374 105 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 105 K C -0.338 176.286 176.600 0.040 0.000 1.023 105 K CA 0.018 56.197 56.287 -0.179 0.000 1.103 105 K CB 0.130 32.275 32.500 -0.591 0.000 0.848 105 K HN -0.054 nan 8.250 nan 0.000 0.528 106 N N 0.633 119.338 118.700 0.008 0.000 2.727 106 N HA -0.159 4.581 4.740 -0.001 0.000 0.251 106 N C -1.651 174.013 175.510 0.257 0.000 1.040 106 N CA 0.730 53.809 53.050 0.048 0.000 0.712 106 N CB -1.179 37.456 38.487 0.248 0.000 0.912 106 N HN 0.236 nan 8.380 nan 0.000 0.545 107 W N 0.698 121.957 121.300 -0.070 0.000 2.331 107 W HA 0.500 5.160 4.660 -0.001 0.000 0.306 107 W C 0.435 176.935 176.519 -0.032 0.000 1.162 107 W CA -0.550 56.823 57.345 0.047 0.000 1.232 107 W CB -0.228 29.274 29.460 0.070 0.000 1.235 107 W HN -0.004 nan 8.180 nan 0.000 0.479 108 F N 1.286 121.368 119.950 0.220 0.000 2.497 108 F HA 0.512 5.038 4.527 -0.000 0.000 0.331 108 F C 0.379 176.269 175.800 0.150 0.000 1.060 108 F CA -1.371 56.726 58.000 0.161 0.000 0.989 108 F CB 0.560 39.587 39.000 0.046 0.000 1.245 108 F HN -0.269 nan 8.300 nan 0.000 0.486 109 V N 1.266 121.399 119.914 0.364 0.000 2.530 109 V HA 0.689 4.808 4.120 -0.001 0.000 0.282 109 V C 0.316 176.621 176.094 0.351 0.000 1.048 109 V CA -0.116 62.295 62.300 0.185 0.000 0.997 109 V CB 0.633 32.397 31.823 -0.098 0.000 0.987 109 V HN 0.886 nan 8.190 nan 0.000 0.477 110 G N 4.188 113.140 108.800 0.253 0.000 2.742 110 G HA2 0.645 4.605 3.960 -0.001 0.000 0.296 110 G HA3 0.645 4.605 3.960 -0.001 0.000 0.296 110 G C -1.801 173.156 174.900 0.095 0.000 1.436 110 G CA -0.681 44.536 45.100 0.196 0.000 0.928 110 G HN 0.572 nan 8.290 nan 0.000 0.520 111 L N 0.984 122.200 121.223 -0.012 0.000 2.365 111 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 111 L C 0.305 177.087 176.870 -0.147 0.000 1.000 111 L CA -0.927 53.868 54.840 -0.074 0.000 0.819 111 L CB 2.393 44.416 42.059 -0.060 0.000 1.284 111 L HN 0.416 nan 8.230 nan 0.000 0.418 112 K N 1.442 121.757 120.400 -0.142 0.000 2.102 112 K HA 0.249 4.568 4.320 -0.001 0.000 0.244 112 K C 0.643 177.174 176.600 -0.116 0.000 1.021 112 K CA -0.573 55.637 56.287 -0.130 0.000 0.913 112 K CB 1.070 33.504 32.500 -0.110 0.000 1.062 112 K HN 0.403 nan 8.250 nan 0.000 0.485 113 K N 0.928 121.285 120.400 -0.071 0.000 2.211 113 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 113 K C 1.165 177.806 176.600 0.069 0.000 1.047 113 K CA 1.606 57.893 56.287 -0.000 0.000 0.935 113 K CB -0.182 32.305 32.500 -0.022 0.000 0.728 113 K HN 0.510 nan 8.250 nan 0.000 0.452 114 N N -0.209 118.472 118.700 -0.032 0.000 2.383 114 N HA 0.001 4.741 4.740 -0.001 0.000 0.192 114 N C 0.928 176.311 175.510 -0.210 0.000 1.141 114 N CA 0.860 53.887 53.050 -0.038 0.000 0.851 114 N CB 0.477 38.938 38.487 -0.043 0.000 0.976 114 N HN 0.222 nan 8.380 nan 0.000 0.465 115 G N -0.622 107.854 108.800 -0.540 0.000 2.176 115 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.253 115 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.253 115 G C 0.067 174.734 174.900 -0.389 0.000 0.979 115 G CA 0.495 45.039 45.100 -0.926 0.000 0.641 115 G HN 0.883 nan 8.290 nan 0.000 0.530 116 S N -0.644 114.919 115.700 -0.228 0.000 2.586 116 S HA 0.640 5.109 4.470 -0.001 0.000 0.274 116 S C 0.680 175.213 174.600 -0.112 0.000 1.281 116 S CA -0.237 57.882 58.200 -0.134 0.000 1.035 116 S CB 1.876 65.019 63.200 -0.095 0.000 0.962 116 S HN 0.752 nan 8.310 nan 0.000 0.512 117 C N 2.802 122.059 119.300 -0.072 0.000 2.657 117 C HA 0.355 4.815 4.460 -0.001 0.000 0.404 117 C C 1.144 176.103 174.990 -0.051 0.000 1.291 117 C CA -0.536 58.456 59.018 -0.044 0.000 2.218 117 C CB -0.315 27.413 27.740 -0.019 0.000 2.687 117 C HN 0.819 nan 8.230 nan 0.000 0.634 118 K N 1.320 121.695 120.400 -0.043 0.000 2.154 118 K HA 0.334 4.654 4.320 -0.001 0.000 0.264 118 K C 0.114 176.668 176.600 -0.076 0.000 1.008 118 K CA -0.341 55.906 56.287 -0.067 0.000 0.937 118 K CB 0.725 33.179 32.500 -0.076 0.000 1.002 118 K HN 0.594 nan 8.250 nan 0.000 0.469 119 R N 0.495 120.922 120.500 -0.121 0.000 2.357 119 R HA 0.077 4.417 4.340 -0.001 0.000 0.296 119 R C 1.283 177.398 176.300 -0.308 0.000 1.052 119 R CA 0.125 56.111 56.100 -0.191 0.000 0.988 119 R CB 0.875 31.056 30.300 -0.199 0.000 1.025 119 R HN 0.886 nan 8.270 nan 0.000 0.469 120 G N 5.164 113.686 108.800 -0.463 0.000 2.732 120 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.222 120 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.222 120 G C -1.062 173.287 174.900 -0.919 0.000 1.203 120 G CA 0.783 45.434 45.100 -0.747 0.000 0.780 120 G HN 0.596 nan 8.290 nan 0.000 0.621 121 P HA -0.054 nan 4.420 nan 0.000 0.221 121 P C 1.712 178.935 177.300 -0.128 0.000 1.145 121 P CA 0.872 63.704 63.100 -0.447 0.000 0.795 121 P CB 0.064 31.582 31.700 -0.303 0.000 0.775 122 R N -0.730 119.670 120.500 -0.168 0.000 2.313 122 R HA 0.107 4.447 4.340 -0.001 0.000 0.199 122 R C 1.069 177.336 176.300 -0.056 0.000 0.958 122 R CA 0.584 56.645 56.100 -0.065 0.000 1.047 122 R CB -1.329 28.915 30.300 -0.094 0.000 0.955 122 R HN 0.323 nan 8.270 nan 0.000 0.481 123 T N -0.521 114.007 114.554 -0.044 0.000 2.944 123 T HA 0.509 4.859 4.350 -0.001 0.000 0.284 123 T C 0.013 174.738 174.700 0.041 0.000 1.010 123 T CA -0.595 61.450 62.100 -0.092 0.000 1.025 123 T CB 1.850 70.754 68.868 0.060 0.000 1.079 123 T HN 0.456 nan 8.240 nan 0.000 0.516 124 H N -1.327 117.699 119.070 -0.073 0.000 2.984 124 H HA 0.177 4.732 4.556 -0.001 0.000 0.298 124 H C -1.762 173.377 175.328 -0.316 0.000 1.378 124 H CA -1.004 55.021 56.048 -0.038 0.000 1.241 124 H CB -0.216 29.595 29.762 0.081 0.000 1.894 124 H HN 0.567 nan 8.280 nan 0.000 0.511 125 Y N 0.662 121.007 120.300 0.075 0.000 2.805 125 Y HA 0.243 4.792 4.550 -0.001 0.000 0.337 125 Y C 1.852 177.781 175.900 0.048 0.000 1.252 125 Y CA 2.874 60.952 58.100 -0.036 0.000 1.515 125 Y CB 0.311 38.852 38.460 0.134 0.000 1.305 125 Y HN 1.052 nan 8.280 nan 0.000 0.600 126 G N 1.274 110.152 108.800 0.131 0.000 2.254 126 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.225 126 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.225 126 G C 0.135 175.016 174.900 -0.031 0.000 1.003 126 G CA -0.209 44.940 45.100 0.082 0.000 0.622 126 G HN 0.549 nan 8.290 nan 0.000 0.507 127 Q N 0.316 120.013 119.800 -0.172 0.000 2.340 127 Q HA 0.436 4.776 4.340 -0.001 0.000 0.249 127 Q C 0.937 176.770 176.000 -0.279 0.000 0.957 127 Q CA -0.334 55.309 55.803 -0.267 0.000 0.882 127 Q CB 0.777 29.241 28.738 -0.457 0.000 1.235 127 Q HN 0.060 nan 8.270 nan 0.000 0.439 128 K N 0.982 121.230 120.400 -0.255 0.000 2.305 128 K HA -0.004 4.315 4.320 -0.001 0.000 0.199 128 K C 1.646 178.023 176.600 -0.373 0.000 1.047 128 K CA 0.763 56.867 56.287 -0.306 0.000 0.976 128 K CB -0.154 32.200 32.500 -0.243 0.000 0.765 128 K HN 0.663 nan 8.250 nan 0.000 0.474 129 A N 1.956 124.578 122.820 -0.330 0.000 2.019 129 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 129 A C 2.018 179.374 177.584 -0.379 0.000 1.164 129 A CA 1.248 53.086 52.037 -0.331 0.000 0.644 129 A CB -0.686 18.167 19.000 -0.245 0.000 0.805 129 A HN 0.444 nan 8.150 nan 0.000 0.449 130 I N -3.032 117.323 120.570 -0.358 0.000 3.428 130 I HA 0.240 4.410 4.170 -0.001 0.000 0.286 130 I C -0.162 175.821 176.117 -0.223 0.000 1.287 130 I CA -0.013 61.153 61.300 -0.224 0.000 1.396 130 I CB -0.170 37.559 38.000 -0.451 0.000 1.062 130 I HN 0.009 nan 8.210 nan 0.000 0.471 131 L N 2.266 123.196 121.223 -0.489 0.000 2.278 131 L HA 0.426 4.766 4.340 -0.001 0.000 0.287 131 L C -0.951 175.583 176.870 -0.561 0.000 1.072 131 L CA -0.150 54.408 54.840 -0.471 0.000 0.819 131 L CB 0.433 42.015 42.059 -0.796 0.000 1.176 131 L HN 0.029 nan 8.230 nan 0.000 0.435 132 F N 3.676 123.663 119.950 0.062 0.000 2.538 132 F HA 0.539 5.065 4.527 -0.001 0.000 0.325 132 F C -0.302 175.647 175.800 0.248 0.000 1.066 132 F CA -0.827 57.268 58.000 0.159 0.000 0.946 132 F CB 1.880 41.019 39.000 0.233 0.000 1.199 132 F HN 0.138 nan 8.300 nan 0.000 0.473 133 L N 5.030 126.535 121.223 0.471 0.000 2.377 133 L HA 0.463 4.802 4.340 -0.001 0.000 0.270 133 L C -2.392 174.679 176.870 0.335 0.000 0.991 133 L CA -2.699 52.338 54.840 0.328 0.000 0.851 133 L CB 1.368 43.616 42.059 0.315 0.000 1.218 133 L HN 0.228 nan 8.230 nan 0.000 0.420 134 P HA 0.185 nan 4.420 nan 0.000 0.271 134 P C -1.011 176.387 177.300 0.162 0.000 1.220 134 P CA -0.011 63.220 63.100 0.218 0.000 0.768 134 P CB 0.857 32.664 31.700 0.179 0.000 0.848 135 L N 5.364 126.685 121.223 0.164 0.000 2.362 135 L HA 0.508 4.848 4.340 -0.001 0.000 0.271 135 L C -2.366 174.539 176.870 0.058 0.000 1.002 135 L CA -2.977 51.927 54.840 0.106 0.000 0.818 135 L CB 2.187 44.328 42.059 0.135 0.000 1.298 135 L HN 0.104 nan 8.230 nan 0.000 0.420 136 P HA 0.041 nan 4.420 nan 0.000 0.269 136 P C -0.463 176.826 177.300 -0.020 0.000 1.215 136 P CA -0.292 62.811 63.100 0.006 0.000 0.780 136 P CB 0.673 32.373 31.700 0.000 0.000 0.898 137 V N 0.000 119.896 119.914 -0.030 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556