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 3hom_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLcMDTD 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 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.031 0.000 1.145 2 N N 3.158 121.861 118.700 0.005 0.000 2.408 2 N HA 0.468 5.208 4.740 -0.001 0.000 0.257 2 N C -0.521 174.912 175.510 -0.129 0.000 1.064 2 N CA 0.100 53.133 53.050 -0.030 0.000 0.952 2 N CB 1.589 40.089 38.487 0.020 0.000 1.093 2 N HN 0.310 nan 8.380 nan 0.000 0.490 3 L N 3.284 124.407 121.223 -0.167 0.000 2.344 3 L HA 0.567 4.907 4.340 -0.001 0.000 0.272 3 L C -2.064 174.749 176.870 -0.095 0.000 1.035 3 L CA -1.903 52.827 54.840 -0.184 0.000 0.807 3 L CB 1.204 43.118 42.059 -0.243 0.000 1.237 3 L HN 0.208 nan 8.230 nan 0.000 0.442 4 P HA 0.322 nan 4.420 nan 0.000 0.281 4 P C -2.285 174.972 177.300 -0.073 0.000 1.249 4 P CA -1.017 62.046 63.100 -0.063 0.000 0.810 4 P CB 0.143 31.810 31.700 -0.056 0.000 1.008 5 P HA 0.217 nan 4.420 nan 0.000 0.342 5 P C 0.262 177.498 177.300 -0.107 0.000 1.369 5 P CA 0.207 63.265 63.100 -0.070 0.000 0.800 5 P CB -0.390 31.282 31.700 -0.048 0.000 1.884 6 G N -0.030 108.709 108.800 -0.101 0.000 2.806 6 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.236 6 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.236 6 G C -0.479 174.279 174.900 -0.236 0.000 1.387 6 G CA 0.186 45.206 45.100 -0.133 0.000 0.884 6 G HN 1.102 nan 8.290 nan 0.000 0.560 7 N N -3.112 115.416 118.700 -0.287 0.000 3.387 7 N HA 0.646 5.386 4.740 -0.001 0.000 0.322 7 N C -0.287 174.922 175.510 -0.501 0.000 1.588 7 N CA -0.679 52.098 53.050 -0.455 0.000 0.778 7 N CB 0.447 38.822 38.487 -0.187 0.000 1.883 7 N HN 0.516 nan 8.380 nan 0.000 0.628 8 Y N -0.883 119.439 120.300 0.036 0.000 2.612 8 Y HA 0.471 5.021 4.550 -0.001 0.000 0.250 8 Y C 1.184 177.101 175.900 0.028 0.000 1.175 8 Y CA -0.608 57.515 58.100 0.039 0.000 1.205 8 Y CB 0.216 38.708 38.460 0.052 0.000 1.201 8 Y HN 0.378 nan 8.280 nan 0.000 0.532 9 K N 1.139 121.600 120.400 0.102 0.000 2.063 9 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 9 K C 0.239 176.872 176.600 0.056 0.000 1.048 9 K CA 1.408 57.737 56.287 0.070 0.000 0.928 9 K CB 0.018 32.537 32.500 0.032 0.000 0.713 9 K HN 0.204 nan 8.250 nan 0.000 0.442 10 K N 0.432 120.858 120.400 0.044 0.000 2.267 10 K HA 0.280 4.599 4.320 -0.001 0.000 0.246 10 K C -2.643 173.979 176.600 0.037 0.000 0.954 10 K CA -2.380 53.924 56.287 0.029 0.000 0.824 10 K CB 1.592 34.098 32.500 0.010 0.000 1.167 10 K HN -0.144 nan 8.250 nan 0.000 0.431 11 P HA 0.067 nan 4.420 nan 0.000 0.272 11 P C -1.037 176.269 177.300 0.009 0.000 1.230 11 P CA -0.103 63.003 63.100 0.010 0.000 0.788 11 P CB 0.783 32.474 31.700 -0.015 0.000 0.949 12 K N 0.884 121.291 120.400 0.012 0.000 2.439 12 K HA 0.584 4.903 4.320 -0.001 0.000 0.260 12 K C -0.431 176.175 176.600 0.010 0.000 1.032 12 K CA -0.971 55.327 56.287 0.020 0.000 0.882 12 K CB 1.490 34.024 32.500 0.057 0.000 1.420 12 K HN 0.409 nan 8.250 nan 0.000 0.455 13 L N 1.664 122.908 121.223 0.035 0.000 2.334 13 L HA 0.514 4.854 4.340 -0.001 0.000 0.276 13 L C -0.430 176.576 176.870 0.226 0.000 1.014 13 L CA -1.008 53.868 54.840 0.059 0.000 0.815 13 L CB 1.211 43.221 42.059 -0.082 0.000 1.268 13 L HN 0.304 nan 8.230 nan 0.000 0.428 14 L N 3.268 124.679 121.223 0.313 0.000 2.313 14 L HA 0.311 4.650 4.340 -0.001 0.000 0.273 14 L C -0.893 176.366 176.870 0.648 0.000 1.028 14 L CA -0.522 54.559 54.840 0.402 0.000 0.871 14 L CB 0.776 42.906 42.059 0.119 0.000 1.242 14 L HN 0.427 nan 8.230 nan 0.000 0.434 15 Y N 3.254 123.839 120.300 0.474 0.000 2.359 15 Y HA 0.184 4.733 4.550 -0.001 0.000 0.334 15 Y C 0.001 175.949 175.900 0.080 0.000 1.058 15 Y CA -0.357 57.888 58.100 0.242 0.000 1.244 15 Y CB 1.047 39.627 38.460 0.200 0.000 1.187 15 Y HN 0.537 nan 8.280 nan 0.000 0.510 16 C N 7.004 125.908 119.300 -0.660 0.000 2.255 16 C HA 0.277 4.736 4.460 -0.001 0.000 0.326 16 C C 1.558 175.983 174.990 -0.941 0.000 1.258 16 C CA 0.173 58.666 59.018 -0.876 0.000 1.676 16 C CB -1.110 26.157 27.740 -0.788 0.000 2.314 16 C HN 1.068 nan 8.230 nan 0.000 0.509 17 S N 4.535 119.844 115.700 -0.653 0.000 2.419 17 S HA -0.190 4.280 4.470 -0.001 0.000 0.235 17 S C 1.660 176.048 174.600 -0.354 0.000 1.019 17 S CA 1.803 59.764 58.200 -0.400 0.000 0.982 17 S CB -0.492 62.588 63.200 -0.200 0.000 0.789 17 S HN 0.883 nan 8.310 nan 0.000 0.490 18 N N 2.751 121.215 118.700 -0.394 0.000 2.005 18 N HA -0.070 4.669 4.740 -0.001 0.000 0.199 18 N C 1.538 176.933 175.510 -0.192 0.000 1.054 18 N CA 2.262 55.147 53.050 -0.275 0.000 0.864 18 N CB -1.028 37.286 38.487 -0.287 0.000 1.063 18 N HN 0.532 nan 8.380 nan 0.000 0.428 19 G N -3.061 105.643 108.800 -0.159 0.000 3.228 19 G HA2 0.378 4.338 3.960 -0.001 0.000 0.245 19 G HA3 0.378 4.338 3.960 -0.001 0.000 0.245 19 G C 0.418 175.194 174.900 -0.206 0.000 1.051 19 G CA 0.258 45.330 45.100 -0.047 0.000 0.809 19 G HN 0.711 nan 8.290 nan 0.000 0.531 20 G N 0.287 108.846 108.800 -0.401 0.000 2.291 20 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.271 20 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.271 20 G C -0.240 174.241 174.900 -0.699 0.000 1.099 20 G CA 0.062 44.807 45.100 -0.592 0.000 0.919 20 G HN 0.714 nan 8.290 nan 0.000 0.496 21 H N -1.493 117.222 119.070 -0.592 0.000 2.573 21 H HA 0.717 5.273 4.556 -0.000 0.000 0.351 21 H C -0.283 174.810 175.328 -0.392 0.000 1.163 21 H CA -0.725 55.074 56.048 -0.416 0.000 1.205 21 H CB 0.973 30.615 29.762 -0.199 0.000 1.605 21 H HN 0.124 nan 8.280 nan 0.000 0.525 22 F N 1.460 121.537 119.950 0.212 0.000 2.408 22 F HA 0.182 4.708 4.527 -0.001 0.000 0.344 22 F C -0.048 175.854 175.800 0.170 0.000 1.112 22 F CA -0.988 57.133 58.000 0.202 0.000 1.096 22 F CB 0.697 39.799 39.000 0.170 0.000 1.129 22 F HN 0.277 nan 8.300 nan 0.000 0.486 23 L N 4.916 126.348 121.223 0.348 0.000 2.513 23 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 23 L C 0.013 176.967 176.870 0.139 0.000 1.187 23 L CA 0.464 55.417 54.840 0.189 0.000 0.895 23 L CB -0.057 42.036 42.059 0.056 0.000 1.147 23 L HN 0.694 nan 8.230 nan 0.000 0.483 24 R N 5.560 126.123 120.500 0.104 0.000 2.561 24 R HA 0.621 4.961 4.340 -0.001 0.000 0.297 24 R C -1.399 174.931 176.300 0.051 0.000 0.969 24 R CA -0.655 55.502 56.100 0.096 0.000 0.879 24 R CB 1.037 31.411 30.300 0.123 0.000 1.178 24 R HN 0.749 nan 8.270 nan 0.000 0.445 25 I N 6.607 127.210 120.570 0.055 0.000 2.390 25 I HA 0.241 4.411 4.170 -0.001 0.000 0.283 25 I C -0.133 175.993 176.117 0.015 0.000 1.016 25 I CA -0.678 60.639 61.300 0.027 0.000 1.151 25 I CB 1.386 39.394 38.000 0.014 0.000 1.293 25 I HN 0.427 nan 8.210 nan 0.000 0.458 26 L N 7.308 128.495 121.223 -0.060 0.000 2.452 26 L HA 0.211 4.551 4.340 -0.001 0.000 0.267 26 L C -1.265 175.516 176.870 -0.148 0.000 1.188 26 L CA -1.384 53.326 54.840 -0.217 0.000 0.821 26 L CB 0.266 42.222 42.059 -0.172 0.000 1.102 26 L HN 0.288 nan 8.230 nan 0.000 0.470 27 P HA -0.208 nan 4.420 nan 0.000 0.217 27 P C 0.686 177.973 177.300 -0.021 0.000 1.151 27 P CA 1.331 64.394 63.100 -0.061 0.000 0.849 27 P CB -0.008 31.659 31.700 -0.056 0.000 0.787 28 D N -1.870 118.508 120.400 -0.037 0.000 2.363 28 D HA 0.029 4.669 4.640 -0.001 0.000 0.226 28 D C 1.326 177.639 176.300 0.022 0.000 1.020 28 D CA 0.858 54.855 54.000 -0.006 0.000 0.892 28 D CB -1.008 39.783 40.800 -0.015 0.000 0.900 28 D HN 0.271 nan 8.370 nan 0.000 0.531 29 G N -0.386 108.431 108.800 0.029 0.000 2.141 29 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.231 29 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.231 29 G C 0.155 175.102 174.900 0.079 0.000 0.984 29 G CA 0.175 45.321 45.100 0.077 0.000 0.660 29 G HN 0.445 nan 8.290 nan 0.000 0.525 30 T N 0.781 115.354 114.554 0.031 0.000 2.817 30 T HA 0.565 4.915 4.350 -0.001 0.000 0.293 30 T C 0.307 175.018 174.700 0.019 0.000 0.964 30 T CA -0.329 61.786 62.100 0.026 0.000 1.085 30 T CB 2.602 71.469 68.868 -0.001 0.000 0.921 30 T HN 0.530 nan 8.240 nan 0.000 0.502 31 V N 4.780 124.711 119.914 0.029 0.000 2.435 31 V HA 0.652 4.771 4.120 -0.001 0.000 0.290 31 V C -0.206 175.890 176.094 0.004 0.000 1.030 31 V CA -0.697 61.613 62.300 0.015 0.000 0.881 31 V CB 1.430 33.262 31.823 0.015 0.000 0.983 31 V HN 1.110 nan 8.190 nan 0.000 0.445 32 D N 2.967 123.370 120.400 0.005 0.000 3.145 32 D HA 0.535 5.175 4.640 -0.001 0.000 0.345 32 D C -0.325 175.979 176.300 0.006 0.000 1.391 32 D CA -0.166 53.827 54.000 -0.012 0.000 0.930 32 D CB 1.485 42.275 40.800 -0.018 0.000 1.451 32 D HN 0.734 nan 8.370 nan 0.000 0.555 33 G N -1.643 107.139 108.800 -0.029 0.000 2.563 33 G HA2 0.568 4.528 3.960 -0.001 0.000 0.302 33 G HA3 0.568 4.528 3.960 -0.001 0.000 0.302 33 G C -1.397 173.607 174.900 0.173 0.000 1.301 33 G CA -0.480 44.639 45.100 0.032 0.000 0.965 33 G HN 0.546 nan 8.290 nan 0.000 0.480 34 T N -0.576 114.174 114.554 0.326 0.000 2.923 34 T HA 0.403 4.753 4.350 -0.001 0.000 0.311 34 T C 0.594 175.454 174.700 0.267 0.000 1.183 34 T CA -0.652 61.643 62.100 0.325 0.000 1.020 34 T CB 1.554 70.559 68.868 0.228 0.000 1.165 34 T HN 0.414 nan 8.240 nan 0.000 0.482 35 R N 1.269 121.837 120.500 0.114 0.000 2.300 35 R HA 0.115 4.454 4.340 -0.001 0.000 0.199 35 R C -0.144 176.297 176.300 0.234 0.000 0.920 35 R CA -0.101 56.012 56.100 0.022 0.000 1.046 35 R CB 0.110 30.328 30.300 -0.137 0.000 0.984 35 R HN 0.531 nan 8.270 nan 0.000 0.493 36 D N 1.453 121.986 120.400 0.222 0.000 2.348 36 D HA -0.007 4.632 4.640 -0.001 0.000 0.259 36 D C 0.796 177.214 176.300 0.198 0.000 1.296 36 D CA 0.166 54.275 54.000 0.182 0.000 0.931 36 D CB 0.559 41.432 40.800 0.122 0.000 1.067 36 D HN -0.118 nan 8.370 nan 0.000 0.503 37 R N 1.907 122.509 120.500 0.170 0.000 2.328 37 R HA -0.078 4.262 4.340 -0.001 0.000 0.207 37 R C 1.563 177.829 176.300 -0.056 0.000 1.056 37 R CA 0.945 57.039 56.100 -0.011 0.000 1.016 37 R CB 0.104 30.400 30.300 -0.006 0.000 0.872 37 R HN 0.508 nan 8.270 nan 0.000 0.471 38 S N -0.591 115.111 115.700 0.003 0.000 2.528 38 S HA -0.039 4.431 4.470 -0.001 0.000 0.219 38 S C 0.625 175.219 174.600 -0.010 0.000 0.985 38 S CA -0.318 57.875 58.200 -0.012 0.000 0.914 38 S CB 0.148 63.352 63.200 0.007 0.000 0.776 38 S HN 0.120 nan 8.310 nan 0.000 0.526 39 D N 1.792 122.204 120.400 0.020 0.000 2.533 39 D HA -0.025 4.615 4.640 -0.001 0.000 0.236 39 D C 0.447 176.734 176.300 -0.022 0.000 1.137 39 D CA 0.317 54.344 54.000 0.045 0.000 0.867 39 D CB 0.732 41.597 40.800 0.108 0.000 1.170 39 D HN 0.253 nan 8.370 nan 0.000 0.474 40 Q N 2.372 122.127 119.800 -0.076 0.000 2.403 40 Q HA -0.058 4.282 4.340 -0.001 0.000 0.203 40 Q C 0.295 176.036 176.000 -0.431 0.000 0.932 40 Q CA 0.623 56.269 55.803 -0.262 0.000 0.945 40 Q CB 0.047 28.583 28.738 -0.337 0.000 1.045 40 Q HN 0.568 nan 8.270 nan 0.000 0.511 41 H N -0.690 118.374 119.070 -0.009 0.000 2.486 41 H HA 0.194 4.750 4.556 -0.001 0.000 0.284 41 H C 1.383 176.708 175.328 -0.005 0.000 1.103 41 H CA -0.040 56.002 56.048 -0.008 0.000 1.089 41 H CB 0.122 29.886 29.762 0.003 0.000 1.603 41 H HN 0.182 nan 8.280 nan 0.000 0.557 42 I N -2.643 117.952 120.570 0.041 0.000 4.057 42 I HA 0.213 4.383 4.170 -0.001 0.000 0.334 42 I C -0.242 175.859 176.117 -0.027 0.000 1.308 42 I CA -0.362 60.958 61.300 0.034 0.000 1.125 42 I CB 0.349 38.368 38.000 0.033 0.000 1.034 42 I HN -0.149 nan 8.210 nan 0.000 0.401 43 Q N 2.985 122.750 119.800 -0.060 0.000 2.293 43 Q HA 0.590 4.930 4.340 -0.001 0.000 0.263 43 Q C -0.938 175.029 176.000 -0.056 0.000 1.002 43 Q CA 0.632 56.393 55.803 -0.070 0.000 0.910 43 Q CB 1.265 29.952 28.738 -0.085 0.000 1.185 43 Q HN 0.435 nan 8.270 nan 0.000 0.401 44 L N 2.016 123.211 121.223 -0.047 0.000 2.362 44 L HA 0.535 4.874 4.340 -0.001 0.000 0.271 44 L C -0.421 176.426 176.870 -0.039 0.000 1.002 44 L CA -1.232 53.575 54.840 -0.056 0.000 0.818 44 L CB 1.909 43.925 42.059 -0.070 0.000 1.298 44 L HN 0.417 nan 8.230 nan 0.000 0.420 45 Q N 2.748 122.517 119.800 -0.051 0.000 2.348 45 Q HA 0.598 4.938 4.340 -0.001 0.000 0.265 45 Q C -1.572 174.426 176.000 -0.003 0.000 0.998 45 Q CA -0.318 55.475 55.803 -0.018 0.000 0.831 45 Q CB 1.581 30.295 28.738 -0.040 0.000 1.251 45 Q HN 0.444 nan 8.270 nan 0.000 0.456 46 L N 2.211 123.473 121.223 0.066 0.000 2.344 46 L HA 0.786 5.126 4.340 -0.001 0.000 0.272 46 L C -0.227 176.633 176.870 -0.017 0.000 1.035 46 L CA -0.098 54.779 54.840 0.062 0.000 0.807 46 L CB 1.956 44.119 42.059 0.173 0.000 1.237 46 L HN 0.857 nan 8.230 nan 0.000 0.442 47 S N 0.160 115.762 115.700 -0.164 0.000 2.556 47 S HA 0.930 5.399 4.470 -0.001 0.000 0.271 47 S C -0.924 173.419 174.600 -0.428 0.000 1.135 47 S CA -0.720 57.323 58.200 -0.261 0.000 0.858 47 S CB 1.649 64.855 63.200 0.009 0.000 1.114 47 S HN 0.807 nan 8.310 nan 0.000 0.468 48 A N 0.749 123.280 122.820 -0.481 0.000 2.303 48 A HA 0.763 5.083 4.320 -0.001 0.000 0.317 48 A C 0.651 178.181 177.584 -0.090 0.000 1.149 48 A CA -0.421 51.426 52.037 -0.316 0.000 0.822 48 A CB 1.016 19.896 19.000 -0.200 0.000 1.131 48 A HN 0.960 nan 8.150 nan 0.000 0.493 49 E N 0.747 120.895 120.200 -0.086 0.000 2.134 49 E HA 0.218 4.568 4.350 -0.001 0.000 0.194 49 E C 0.232 176.826 176.600 -0.011 0.000 0.937 49 E CA 1.244 57.619 56.400 -0.042 0.000 0.874 49 E CB 0.406 30.025 29.700 -0.135 0.000 0.853 49 E HN 0.591 nan 8.360 nan 0.000 0.471 50 S N -0.928 114.766 115.700 -0.009 0.000 2.667 50 S HA 0.465 4.934 4.470 -0.001 0.000 0.292 50 S C -1.105 173.540 174.600 0.076 0.000 1.126 50 S CA -0.796 57.425 58.200 0.036 0.000 0.881 50 S CB 1.901 65.120 63.200 0.031 0.000 1.132 50 S HN 0.024 nan 8.310 nan 0.000 0.492 51 V N 2.255 122.246 119.914 0.129 0.000 2.584 51 V HA 0.306 4.425 4.120 -0.001 0.000 0.303 51 V C 1.532 177.738 176.094 0.186 0.000 1.035 51 V CA 1.760 64.168 62.300 0.180 0.000 1.172 51 V CB -0.348 31.631 31.823 0.260 0.000 0.896 51 V HN 1.356 nan 8.190 nan 0.000 0.486 52 G N 3.837 112.693 108.800 0.093 0.000 2.225 52 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 52 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 52 G C 0.080 175.013 174.900 0.055 0.000 0.988 52 G CA 0.269 45.379 45.100 0.017 0.000 0.625 52 G HN 0.669 nan 8.290 nan 0.000 0.527 53 E N 0.152 120.376 120.200 0.040 0.000 2.175 53 E HA 0.572 4.922 4.350 -0.001 0.000 0.278 53 E C 0.206 176.755 176.600 -0.085 0.000 0.969 53 E CA -0.181 56.203 56.400 -0.026 0.000 0.796 53 E CB 2.254 31.910 29.700 -0.074 0.000 1.104 53 E HN 0.812 nan 8.360 nan 0.000 0.395 54 V N 0.586 120.456 119.914 -0.073 0.000 3.130 54 V HA 0.559 4.678 4.120 -0.001 0.000 0.310 54 V C -1.585 174.462 176.094 -0.078 0.000 1.158 54 V CA -0.867 61.378 62.300 -0.092 0.000 1.029 54 V CB 1.483 33.337 31.823 0.052 0.000 1.057 54 V HN 0.532 nan 8.190 nan 0.000 0.436 55 Y N 1.732 122.058 120.300 0.043 0.000 2.331 55 Y HA 0.715 5.265 4.550 -0.001 0.000 0.334 55 Y C -0.026 175.917 175.900 0.073 0.000 0.960 55 Y CA -1.106 57.077 58.100 0.139 0.000 1.130 55 Y CB 1.898 40.477 38.460 0.198 0.000 1.164 55 Y HN 0.606 nan 8.280 nan 0.000 0.458 56 I N 4.876 125.599 120.570 0.255 0.000 2.312 56 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 56 I C -0.342 175.766 176.117 -0.015 0.000 1.008 56 I CA -0.515 60.797 61.300 0.021 0.000 1.226 56 I CB 1.004 38.902 38.000 -0.170 0.000 1.371 56 I HN 0.405 nan 8.210 nan 0.000 0.468 57 K N 4.362 124.687 120.400 -0.124 0.000 2.371 57 K HA 0.400 4.720 4.320 -0.001 0.000 0.251 57 K C -0.606 175.881 176.600 -0.189 0.000 0.934 57 K CA -0.553 55.569 56.287 -0.274 0.000 0.798 57 K CB 2.079 34.223 32.500 -0.594 0.000 1.204 57 K HN 0.482 nan 8.250 nan 0.000 0.427 58 S N 1.705 117.308 115.700 -0.162 0.000 2.488 58 S HA 0.005 4.475 4.470 -0.001 0.000 0.278 58 S C 1.228 175.763 174.600 -0.108 0.000 1.259 58 S CA -0.091 58.053 58.200 -0.093 0.000 1.061 58 S CB 0.483 63.665 63.200 -0.030 0.000 0.910 58 S HN 0.711 nan 8.310 nan 0.000 0.491 59 T N 2.266 116.765 114.554 -0.092 0.000 2.915 59 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 59 T C 1.419 176.072 174.700 -0.079 0.000 1.071 59 T CA 1.210 63.257 62.100 -0.088 0.000 1.132 59 T CB -0.256 68.567 68.868 -0.074 0.000 0.878 59 T HN 0.646 nan 8.240 nan 0.000 0.479 60 E N 2.131 122.282 120.200 -0.081 0.000 2.005 60 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 60 E C 2.456 179.037 176.600 -0.033 0.000 0.987 60 E CA 2.088 58.435 56.400 -0.088 0.000 0.814 60 E CB -0.664 28.924 29.700 -0.187 0.000 0.772 60 E HN 0.665 nan 8.360 nan 0.000 0.453 61 T N -3.433 111.131 114.554 0.017 0.000 3.067 61 T HA 0.219 4.568 4.350 -0.001 0.000 0.257 61 T C 1.523 176.219 174.700 -0.007 0.000 1.105 61 T CA 0.742 62.864 62.100 0.037 0.000 1.104 61 T CB 0.010 68.933 68.868 0.091 0.000 0.925 61 T HN 0.446 nan 8.240 nan 0.000 0.498 62 G N 1.179 109.945 108.800 -0.057 0.000 2.143 62 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.249 62 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.249 62 G C -0.194 174.614 174.900 -0.152 0.000 0.981 62 G CA 0.092 45.122 45.100 -0.118 0.000 0.665 62 G HN 0.699 nan 8.290 nan 0.000 0.528 63 Q N -0.720 119.027 119.800 -0.089 0.000 2.299 63 Q HA 0.555 4.894 4.340 -0.001 0.000 0.246 63 Q C -0.447 175.485 176.000 -0.113 0.000 0.935 63 Q CA -0.365 55.422 55.803 -0.026 0.000 0.887 63 Q CB 0.797 29.554 28.738 0.032 0.000 1.223 63 Q HN 0.412 nan 8.270 nan 0.000 0.439 64 Y N 0.876 121.158 120.300 -0.031 0.000 2.310 64 Y HA 0.240 4.790 4.550 -0.001 0.000 0.326 64 Y C -0.046 175.834 175.900 -0.034 0.000 1.151 64 Y CA -0.831 57.253 58.100 -0.026 0.000 1.195 64 Y CB 0.732 39.167 38.460 -0.041 0.000 1.210 64 Y HN 0.493 nan 8.280 nan 0.000 0.483 65 L N 3.848 125.158 121.223 0.145 0.000 2.380 65 L HA 0.461 4.800 4.340 -0.001 0.000 0.273 65 L C -0.841 176.138 176.870 0.181 0.000 1.138 65 L CA 0.013 54.892 54.840 0.065 0.000 0.832 65 L CB -0.290 41.750 42.059 -0.032 0.000 1.124 65 L HN 0.787 nan 8.230 nan 0.000 0.454 66 c N 4.656 123.202 118.600 -0.090 0.000 3.171 66 c HA 0.633 5.203 4.570 -0.001 0.000 0.308 66 c C -0.336 173.688 174.090 -0.110 0.000 1.334 66 c CA -1.180 55.035 56.329 -0.191 0.000 1.473 66 c CB 1.706 43.774 42.510 -0.737 0.000 1.866 66 c HN 0.907 nan 8.230 nan 0.000 0.465 67 M N 2.889 122.581 119.600 0.153 0.000 2.197 67 M HA 0.408 4.888 4.480 -0.001 0.000 0.301 67 M C -0.969 175.610 176.300 0.465 0.000 0.987 67 M CA -0.094 55.413 55.300 0.346 0.000 0.921 67 M CB 1.151 34.006 32.600 0.424 0.000 1.569 67 M HN 0.995 nan 8.290 nan 0.000 0.431 68 D N 1.933 122.644 120.400 0.520 0.000 2.414 68 D HA 0.043 4.682 4.640 -0.001 0.000 0.259 68 D C 0.743 177.216 176.300 0.287 0.000 1.269 68 D CA -0.209 54.017 54.000 0.376 0.000 1.028 68 D CB 0.325 41.210 40.800 0.142 0.000 1.093 68 D HN 0.569 nan 8.370 nan 0.000 0.545 69 T N -1.780 112.918 114.554 0.241 0.000 3.098 69 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 69 T C 0.459 175.274 174.700 0.192 0.000 1.145 69 T CA 0.877 63.121 62.100 0.241 0.000 1.092 69 T CB -0.436 68.555 68.868 0.206 0.000 0.908 69 T HN 0.311 nan 8.240 nan 0.000 0.526 70 D N -0.269 120.190 120.400 0.099 0.000 2.369 70 D HA 0.240 4.880 4.640 -0.001 0.000 0.211 70 D C 1.434 177.587 176.300 -0.245 0.000 1.077 70 D CA 0.686 54.680 54.000 -0.010 0.000 0.842 70 D CB 0.493 41.280 40.800 -0.022 0.000 0.947 70 D HN 0.517 nan 8.370 nan 0.000 0.509 71 G N 1.314 109.972 108.800 -0.237 0.000 2.132 71 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.234 71 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.234 71 G C 0.158 174.947 174.900 -0.185 0.000 0.989 71 G CA -0.196 44.604 45.100 -0.501 0.000 0.676 71 G HN 0.278 nan 8.290 nan 0.000 0.522 72 L N 0.623 121.832 121.223 -0.023 0.000 2.289 72 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 72 L C 1.008 177.990 176.870 0.187 0.000 1.049 72 L CA -0.968 53.900 54.840 0.046 0.000 0.804 72 L CB 1.279 43.362 42.059 0.040 0.000 1.195 72 L HN 0.039 nan 8.230 nan 0.000 0.428 73 L N 3.980 125.290 121.223 0.145 0.000 2.371 73 L HA 0.395 4.735 4.340 -0.001 0.000 0.272 73 L C -0.656 176.355 176.870 0.236 0.000 1.124 73 L CA -0.358 54.579 54.840 0.161 0.000 0.816 73 L CB 0.620 42.715 42.059 0.060 0.000 1.129 73 L HN 0.510 nan 8.230 nan 0.000 0.448 74 Y N 0.141 120.492 120.300 0.085 0.000 2.638 74 Y HA 0.755 5.304 4.550 -0.001 0.000 0.335 74 Y C -0.364 175.589 175.900 0.088 0.000 1.155 74 Y CA -1.441 56.699 58.100 0.067 0.000 1.046 74 Y CB 1.201 39.697 38.460 0.061 0.000 1.303 74 Y HN 0.467 nan 8.280 nan 0.000 0.460 75 G N 0.842 109.733 108.800 0.151 0.000 2.343 75 G HA2 0.482 4.442 3.960 -0.001 0.000 0.319 75 G HA3 0.482 4.442 3.960 -0.001 0.000 0.319 75 G C -1.287 173.724 174.900 0.185 0.000 1.126 75 G CA -0.593 44.553 45.100 0.076 0.000 0.889 75 G HN 0.757 nan 8.290 nan 0.000 0.457 76 S N 0.807 116.593 115.700 0.143 0.000 2.532 76 S HA 0.343 4.812 4.470 -0.001 0.000 0.301 76 S C 0.832 175.550 174.600 0.198 0.000 1.083 76 S CA -0.689 57.636 58.200 0.207 0.000 1.025 76 S CB 1.774 65.098 63.200 0.208 0.000 1.056 76 S HN 0.458 nan 8.310 nan 0.000 0.494 77 Q N 1.423 121.316 119.800 0.156 0.000 2.187 77 Q HA 0.083 4.423 4.340 -0.001 0.000 0.199 77 Q C 0.761 176.863 176.000 0.170 0.000 0.957 77 Q CA 0.995 56.885 55.803 0.145 0.000 0.857 77 Q CB -0.482 28.310 28.738 0.090 0.000 0.929 77 Q HN 0.866 nan 8.270 nan 0.000 0.453 78 T N -0.283 114.318 114.554 0.079 0.000 2.885 78 T HA 0.540 4.889 4.350 -0.001 0.000 0.285 78 T C -2.741 171.796 174.700 -0.271 0.000 1.019 78 T CA -2.179 59.877 62.100 -0.073 0.000 1.010 78 T CB 2.577 71.412 68.868 -0.055 0.000 1.022 78 T HN -0.124 nan 8.240 nan 0.000 0.466 79 P HA 0.306 nan 4.420 nan 0.000 0.287 79 P C -1.180 175.960 177.300 -0.267 0.000 1.281 79 P CA -0.386 62.265 63.100 -0.748 0.000 0.781 79 P CB 0.746 31.552 31.700 -1.491 0.000 0.903 80 N N 0.650 119.291 118.700 -0.098 0.000 2.966 80 N HA 0.153 4.892 4.740 -0.001 0.000 0.314 80 N C 1.040 176.547 175.510 -0.005 0.000 1.397 80 N CA -0.932 52.102 53.050 -0.027 0.000 0.776 80 N CB 0.427 38.919 38.487 0.007 0.000 1.576 80 N HN 0.355 nan 8.380 nan 0.000 0.592 81 E N -0.602 119.583 120.200 -0.025 0.000 2.219 81 E HA -0.283 4.066 4.350 -0.001 0.000 0.198 81 E C 0.466 176.999 176.600 -0.111 0.000 0.998 81 E CA 1.463 57.820 56.400 -0.072 0.000 0.818 81 E CB -0.363 29.290 29.700 -0.078 0.000 0.741 81 E HN 0.715 nan 8.360 nan 0.000 0.477 82 E N -0.204 119.968 120.200 -0.047 0.000 2.418 82 E HA -0.050 4.300 4.350 -0.001 0.000 0.197 82 E C 1.064 177.552 176.600 -0.187 0.000 1.026 82 E CA 0.716 57.090 56.400 -0.043 0.000 0.862 82 E CB 0.087 29.876 29.700 0.149 0.000 0.799 82 E HN 0.426 nan 8.360 nan 0.000 0.518 83 c N 0.899 119.409 118.600 -0.150 0.000 2.693 83 c HA 0.304 4.874 4.570 -0.001 0.000 0.286 83 c C 0.773 174.721 174.090 -0.236 0.000 1.277 83 c CA -0.611 55.659 56.329 -0.097 0.000 1.705 83 c CB -0.998 41.598 42.510 0.142 0.000 1.879 83 c HN 0.243 nan 8.230 nan 0.000 0.607 84 L N 1.123 122.026 121.223 -0.532 0.000 2.307 84 L HA 0.579 4.919 4.340 -0.001 0.000 0.282 84 L C -0.730 175.694 176.870 -0.742 0.000 1.051 84 L CA 0.008 54.503 54.840 -0.574 0.000 0.804 84 L CB 1.100 42.879 42.059 -0.467 0.000 1.197 84 L HN 0.152 nan 8.230 nan 0.000 0.431 85 F N 2.604 122.503 119.950 -0.084 0.000 2.577 85 F HA 0.476 5.002 4.527 -0.000 0.000 0.318 85 F C -0.252 175.562 175.800 0.023 0.000 1.065 85 F CA -0.693 57.316 58.000 0.015 0.000 0.929 85 F CB 1.726 40.792 39.000 0.110 0.000 1.237 85 F HN 0.129 nan 8.300 nan 0.000 0.468 86 L N 2.096 123.442 121.223 0.205 0.000 2.259 86 L HA 0.350 4.690 4.340 -0.001 0.000 0.288 86 L C -0.004 176.921 176.870 0.091 0.000 1.051 86 L CA -0.331 54.573 54.840 0.107 0.000 0.824 86 L CB 0.822 42.916 42.059 0.058 0.000 1.206 86 L HN 0.632 nan 8.230 nan 0.000 0.429 87 E N 5.121 125.357 120.200 0.060 0.000 2.223 87 E HA 0.304 4.654 4.350 -0.001 0.000 0.282 87 E C -0.706 175.808 176.600 -0.143 0.000 1.046 87 E CA -0.569 55.755 56.400 -0.127 0.000 0.857 87 E CB 0.715 30.446 29.700 0.052 0.000 1.055 87 E HN 0.453 nan 8.360 nan 0.000 0.409 88 R N 3.034 123.425 120.500 -0.182 0.000 2.855 88 R HA 0.423 4.762 4.340 -0.001 0.000 0.266 88 R C -0.928 175.341 176.300 -0.053 0.000 1.034 88 R CA -1.114 54.935 56.100 -0.085 0.000 0.944 88 R CB 0.964 31.281 30.300 0.028 0.000 1.219 88 R HN 0.538 nan 8.270 nan 0.000 0.474 89 L N 0.896 122.112 121.223 -0.012 0.000 2.357 89 L HA 0.455 4.795 4.340 -0.001 0.000 0.273 89 L C -0.569 176.360 176.870 0.098 0.000 1.080 89 L CA 0.050 54.907 54.840 0.030 0.000 0.803 89 L CB 1.089 43.155 42.059 0.011 0.000 1.174 89 L HN 0.574 nan 8.230 nan 0.000 0.443 90 E N 2.287 122.577 120.200 0.150 0.000 2.308 90 E HA 0.338 4.687 4.350 -0.001 0.000 0.275 90 E C -0.848 175.898 176.600 0.243 0.000 0.890 90 E CA -0.249 56.267 56.400 0.193 0.000 0.754 90 E CB 1.196 31.023 29.700 0.212 0.000 1.207 90 E HN 0.612 nan 8.360 nan 0.000 0.426 91 E N 2.731 123.043 120.200 0.187 0.000 2.586 91 E HA -0.316 4.034 4.350 -0.001 0.000 0.259 91 E C -0.687 176.005 176.600 0.154 0.000 1.107 91 E CA 0.748 57.260 56.400 0.186 0.000 0.754 91 E CB -1.537 28.338 29.700 0.292 0.000 1.335 91 E HN 0.793 nan 8.360 nan 0.000 0.411 92 N N -1.891 116.878 118.700 0.115 0.000 2.708 92 N HA -0.279 4.461 4.740 -0.001 0.000 0.249 92 N C 0.235 175.811 175.510 0.109 0.000 1.097 92 N CA 1.717 54.817 53.050 0.082 0.000 0.710 92 N CB -0.827 37.690 38.487 0.050 0.000 1.032 92 N HN 0.633 nan 8.380 nan 0.000 0.551 93 H N -2.506 116.536 119.070 -0.047 0.000 1.690 93 H HA 0.248 4.804 4.556 -0.001 0.000 0.146 93 H C -0.196 175.022 175.328 -0.184 0.000 1.057 93 H CA 0.268 56.193 56.048 -0.205 0.000 1.041 93 H CB 0.179 29.657 29.762 -0.473 0.000 0.775 93 H HN 0.153 nan 8.280 nan 0.000 0.305 94 Y N 0.849 121.148 120.300 -0.001 0.000 2.282 94 Y HA 0.363 4.912 4.550 -0.001 0.000 0.335 94 Y C 0.118 176.014 175.900 -0.008 0.000 1.335 94 Y CA -0.502 57.571 58.100 -0.045 0.000 1.529 94 Y CB 0.330 38.816 38.460 0.043 0.000 1.429 94 Y HN 0.176 nan 8.280 nan 0.000 0.563 95 N N -0.348 118.493 118.700 0.235 0.000 2.372 95 N HA 0.380 5.120 4.740 -0.001 0.000 0.285 95 N C -1.142 174.373 175.510 0.007 0.000 1.008 95 N CA -0.705 52.373 53.050 0.047 0.000 0.880 95 N CB 1.565 40.086 38.487 0.057 0.000 1.239 95 N HN 0.610 nan 8.380 nan 0.000 0.484 96 T N -1.164 113.295 114.554 -0.158 0.000 2.912 96 T HA 0.616 4.966 4.350 -0.001 0.000 0.288 96 T C -1.024 173.448 174.700 -0.380 0.000 1.030 96 T CA -0.586 61.507 62.100 -0.013 0.000 1.020 96 T CB 0.888 69.914 68.868 0.263 0.000 1.056 96 T HN 0.270 nan 8.240 nan 0.000 0.480 97 Y N 0.733 121.169 120.300 0.227 0.000 2.332 97 Y HA 0.562 5.112 4.550 -0.001 0.000 0.326 97 Y C -0.165 175.831 175.900 0.160 0.000 0.978 97 Y CA -1.157 57.007 58.100 0.105 0.000 1.205 97 Y CB 1.071 39.426 38.460 -0.175 0.000 1.131 97 Y HN 0.574 nan 8.280 nan 0.000 0.462 98 I N 2.007 122.689 120.570 0.187 0.000 2.385 98 I HA 0.242 4.412 4.170 -0.001 0.000 0.294 98 I C 0.438 176.698 176.117 0.240 0.000 0.988 98 I CA -0.719 60.559 61.300 -0.037 0.000 1.265 98 I CB 1.634 39.448 38.000 -0.310 0.000 1.388 98 I HN 0.528 nan 8.210 nan 0.000 0.480 99 S N 5.528 121.378 115.700 0.249 0.000 2.515 99 S HA 0.006 4.475 4.470 -0.001 0.000 0.285 99 S C 1.187 175.749 174.600 -0.064 0.000 1.265 99 S CA -0.175 58.111 58.200 0.142 0.000 1.079 99 S CB 0.395 63.775 63.200 0.301 0.000 0.877 99 S HN 0.758 nan 8.310 nan 0.000 0.493 100 K N 4.668 124.945 120.400 -0.205 0.000 2.002 100 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 100 K C 2.104 178.578 176.600 -0.209 0.000 1.048 100 K CA 1.662 57.840 56.287 -0.181 0.000 0.930 100 K CB -0.280 32.091 32.500 -0.216 0.000 0.714 100 K HN 0.729 nan 8.250 nan 0.000 0.438 101 K N -0.339 119.899 120.400 -0.270 0.000 2.103 101 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 101 K C 0.888 177.156 176.600 -0.553 0.000 1.048 101 K CA 1.462 57.514 56.287 -0.392 0.000 0.930 101 K CB 0.001 32.226 32.500 -0.457 0.000 0.716 101 K HN 0.369 nan 8.250 nan 0.000 0.444 102 H N -0.725 118.200 119.070 -0.243 0.000 2.488 102 H HA 0.238 4.794 4.556 -0.001 0.000 0.294 102 H C 1.134 176.229 175.328 -0.389 0.000 1.088 102 H CA 0.372 56.154 56.048 -0.444 0.000 1.086 102 H CB 0.729 30.067 29.762 -0.706 0.000 1.569 102 H HN 0.299 nan 8.280 nan 0.000 0.548 103 A N 1.684 124.387 122.820 -0.195 0.000 1.917 103 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 103 A C 2.347 179.844 177.584 -0.145 0.000 1.182 103 A CA 1.787 53.731 52.037 -0.155 0.000 0.633 103 A CB -0.081 18.850 19.000 -0.115 0.000 0.819 103 A HN 0.439 nan 8.150 nan 0.000 0.448 104 E N 0.803 120.914 120.200 -0.148 0.000 2.333 104 E HA -0.185 4.165 4.350 -0.001 0.000 0.198 104 E C 1.109 177.648 176.600 -0.103 0.000 1.007 104 E CA 1.495 57.834 56.400 -0.101 0.000 0.845 104 E CB -0.392 29.249 29.700 -0.097 0.000 0.766 104 E HN 0.679 nan 8.360 nan 0.000 0.507 105 K N 0.397 120.668 120.400 -0.215 0.000 2.374 105 K HA 0.092 4.412 4.320 -0.001 0.000 0.196 105 K C -0.293 176.287 176.600 -0.033 0.000 1.023 105 K CA 0.009 56.170 56.287 -0.210 0.000 1.103 105 K CB 0.087 32.234 32.500 -0.588 0.000 0.848 105 K HN -0.052 nan 8.250 nan 0.000 0.528 106 N N 0.705 119.374 118.700 -0.051 0.000 2.727 106 N HA -0.156 4.583 4.740 -0.001 0.000 0.251 106 N C -1.585 174.030 175.510 0.174 0.000 1.040 106 N CA 0.782 53.819 53.050 -0.021 0.000 0.712 106 N CB -1.232 37.375 38.487 0.201 0.000 0.912 106 N HN 0.243 nan 8.380 nan 0.000 0.545 107 W N 0.577 121.789 121.300 -0.146 0.000 2.331 107 W HA 0.528 5.187 4.660 -0.001 0.000 0.306 107 W C 0.513 176.965 176.519 -0.111 0.000 1.162 107 W CA -0.533 56.806 57.345 -0.011 0.000 1.232 107 W CB -0.141 29.343 29.460 0.040 0.000 1.235 107 W HN -0.017 nan 8.180 nan 0.000 0.479 108 F N 1.003 121.086 119.950 0.221 0.000 2.557 108 F HA 0.545 5.072 4.527 -0.001 0.000 0.336 108 F C 0.240 176.120 175.800 0.133 0.000 1.058 108 F CA -1.470 56.624 58.000 0.156 0.000 0.988 108 F CB 0.556 39.588 39.000 0.053 0.000 1.275 108 F HN -0.279 nan 8.300 nan 0.000 0.488 109 V N 1.233 121.344 119.914 0.327 0.000 2.461 109 V HA 0.702 4.821 4.120 -0.001 0.000 0.275 109 V C 0.272 176.547 176.094 0.301 0.000 1.047 109 V CA -0.144 62.236 62.300 0.134 0.000 0.955 109 V CB 0.623 32.336 31.823 -0.182 0.000 0.988 109 V HN 0.871 nan 8.190 nan 0.000 0.471 110 G N 4.340 113.265 108.800 0.210 0.000 2.690 110 G HA2 0.718 4.678 3.960 -0.001 0.000 0.293 110 G HA3 0.718 4.678 3.960 -0.001 0.000 0.293 110 G C -1.779 173.162 174.900 0.068 0.000 1.399 110 G CA -0.686 44.516 45.100 0.169 0.000 0.890 110 G HN 0.567 nan 8.290 nan 0.000 0.485 111 L N 0.959 122.153 121.223 -0.049 0.000 2.385 111 L HA 0.473 4.812 4.340 -0.001 0.000 0.273 111 L C 0.257 177.014 176.870 -0.188 0.000 0.990 111 L CA -0.888 53.881 54.840 -0.118 0.000 0.821 111 L CB 2.418 44.402 42.059 -0.125 0.000 1.279 111 L HN 0.421 nan 8.230 nan 0.000 0.412 112 K N 1.575 121.866 120.400 -0.182 0.000 2.120 112 K HA 0.207 4.527 4.320 -0.001 0.000 0.245 112 K C 0.648 177.142 176.600 -0.177 0.000 1.024 112 K CA -0.464 55.722 56.287 -0.167 0.000 0.906 112 K CB 0.941 33.360 32.500 -0.136 0.000 1.051 112 K HN 0.416 nan 8.250 nan 0.000 0.491 113 K N 0.921 121.253 120.400 -0.113 0.000 2.280 113 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 113 K C 1.073 177.678 176.600 0.007 0.000 1.047 113 K CA 1.513 57.773 56.287 -0.045 0.000 0.942 113 K CB -0.179 32.296 32.500 -0.042 0.000 0.739 113 K HN 0.500 nan 8.250 nan 0.000 0.457 114 N N -0.407 118.247 118.700 -0.077 0.000 2.322 114 N HA 0.034 4.774 4.740 -0.001 0.000 0.194 114 N C 0.803 176.191 175.510 -0.204 0.000 1.126 114 N CA 0.660 53.672 53.050 -0.063 0.000 0.845 114 N CB 0.601 39.054 38.487 -0.057 0.000 0.976 114 N HN 0.164 nan 8.380 nan 0.000 0.475 115 G N -0.493 107.965 108.800 -0.569 0.000 2.143 115 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.249 115 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.249 115 G C -0.072 174.594 174.900 -0.389 0.000 0.981 115 G CA 0.415 44.962 45.100 -0.923 0.000 0.665 115 G HN 0.853 nan 8.290 nan 0.000 0.528 116 S N -0.924 114.627 115.700 -0.248 0.000 2.541 116 S HA 0.628 5.097 4.470 -0.001 0.000 0.283 116 S C 0.564 175.090 174.600 -0.124 0.000 1.196 116 S CA -0.390 57.723 58.200 -0.145 0.000 1.062 116 S CB 1.955 65.094 63.200 -0.103 0.000 1.009 116 S HN 0.751 nan 8.310 nan 0.000 0.502 117 C N 3.644 122.896 119.300 -0.081 0.000 2.653 117 C HA 0.265 4.725 4.460 -0.001 0.000 0.421 117 C C 1.158 176.110 174.990 -0.062 0.000 1.334 117 C CA -0.305 58.681 59.018 -0.054 0.000 1.885 117 C CB -0.791 26.934 27.740 -0.026 0.000 2.645 117 C HN 0.813 nan 8.230 nan 0.000 0.601 118 K N 2.054 122.418 120.400 -0.060 0.000 2.154 118 K HA 0.304 4.624 4.320 -0.001 0.000 0.264 118 K C 0.275 176.819 176.600 -0.092 0.000 1.008 118 K CA -0.297 55.941 56.287 -0.082 0.000 0.937 118 K CB 0.708 33.154 32.500 -0.089 0.000 1.002 118 K HN 0.611 nan 8.250 nan 0.000 0.469 119 R N 0.660 121.077 120.500 -0.139 0.000 2.357 119 R HA 0.068 4.408 4.340 -0.001 0.000 0.296 119 R C 1.292 177.382 176.300 -0.349 0.000 1.052 119 R CA 0.169 56.138 56.100 -0.217 0.000 0.988 119 R CB 0.831 30.998 30.300 -0.221 0.000 1.025 119 R HN 0.878 nan 8.270 nan 0.000 0.469 120 G N 4.984 113.464 108.800 -0.535 0.000 2.766 120 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.222 120 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.222 120 G C -1.024 173.235 174.900 -1.069 0.000 1.225 120 G CA 0.766 45.331 45.100 -0.890 0.000 0.784 120 G HN 0.612 nan 8.290 nan 0.000 0.631 121 P HA -0.072 nan 4.420 nan 0.000 0.222 121 P C 1.675 178.897 177.300 -0.131 0.000 1.142 121 P CA 0.882 63.720 63.100 -0.437 0.000 0.788 121 P CB 0.072 31.600 31.700 -0.287 0.000 0.767 122 R N -0.963 119.425 120.500 -0.187 0.000 2.317 122 R HA 0.137 4.477 4.340 -0.001 0.000 0.208 122 R C 0.947 177.188 176.300 -0.098 0.000 0.914 122 R CA 0.587 56.635 56.100 -0.087 0.000 1.060 122 R CB -0.817 29.413 30.300 -0.116 0.000 1.015 122 R HN 0.312 nan 8.270 nan 0.000 0.498 123 T N -0.552 113.961 114.554 -0.068 0.000 2.952 123 T HA 0.549 4.899 4.350 -0.001 0.000 0.286 123 T C -0.076 174.633 174.700 0.016 0.000 1.024 123 T CA -0.653 61.374 62.100 -0.123 0.000 1.029 123 T CB 2.061 70.965 68.868 0.060 0.000 1.094 123 T HN 0.401 nan 8.240 nan 0.000 0.515 124 H N -1.351 117.706 119.070 -0.020 0.000 2.951 124 H HA 0.194 4.750 4.556 -0.001 0.000 0.292 124 H C -1.696 173.482 175.328 -0.250 0.000 1.412 124 H CA -1.025 55.032 56.048 0.015 0.000 1.206 124 H CB -0.181 29.646 29.762 0.109 0.000 1.862 124 H HN 0.551 nan 8.280 nan 0.000 0.502 125 Y N 0.584 120.945 120.300 0.102 0.000 2.805 125 Y HA 0.240 4.789 4.550 -0.001 0.000 0.337 125 Y C 1.863 177.783 175.900 0.034 0.000 1.252 125 Y CA 2.721 60.797 58.100 -0.041 0.000 1.515 125 Y CB 0.225 38.753 38.460 0.115 0.000 1.305 125 Y HN 1.055 nan 8.280 nan 0.000 0.600 126 G N 1.247 110.126 108.800 0.131 0.000 2.194 126 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 126 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 126 G C 0.087 174.978 174.900 -0.014 0.000 0.987 126 G CA -0.136 45.011 45.100 0.079 0.000 0.635 126 G HN 0.557 nan 8.290 nan 0.000 0.520 127 Q N -0.329 119.392 119.800 -0.130 0.000 2.256 127 Q HA 0.556 4.896 4.340 -0.001 0.000 0.232 127 Q C 0.894 176.754 176.000 -0.233 0.000 0.965 127 Q CA -0.615 55.063 55.803 -0.209 0.000 0.908 127 Q CB 0.787 29.314 28.738 -0.352 0.000 1.209 127 Q HN 0.036 nan 8.270 nan 0.000 0.489 128 K N 0.324 120.584 120.400 -0.233 0.000 2.284 128 K HA 0.083 4.402 4.320 -0.001 0.000 0.198 128 K C 1.678 178.069 176.600 -0.348 0.000 1.048 128 K CA 0.730 56.848 56.287 -0.283 0.000 0.987 128 K CB -0.033 32.332 32.500 -0.226 0.000 0.800 128 K HN 0.652 nan 8.250 nan 0.000 0.486 129 A N 2.122 124.760 122.820 -0.303 0.000 2.070 129 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 129 A C 1.984 179.375 177.584 -0.322 0.000 1.159 129 A CA 1.150 53.002 52.037 -0.309 0.000 0.656 129 A CB -0.736 18.127 19.000 -0.227 0.000 0.800 129 A HN 0.434 nan 8.150 nan 0.000 0.453 130 I N -3.150 117.248 120.570 -0.287 0.000 3.793 130 I HA 0.274 4.443 4.170 -0.001 0.000 0.315 130 I C -0.244 175.825 176.117 -0.081 0.000 1.275 130 I CA -0.134 61.093 61.300 -0.122 0.000 1.214 130 I CB -0.158 37.642 38.000 -0.335 0.000 1.018 130 I HN -0.002 nan 8.210 nan 0.000 0.439 131 L N 2.214 123.210 121.223 -0.380 0.000 2.278 131 L HA 0.442 4.781 4.340 -0.001 0.000 0.287 131 L C -0.986 175.614 176.870 -0.450 0.000 1.072 131 L CA -0.127 54.477 54.840 -0.392 0.000 0.819 131 L CB 0.453 42.031 42.059 -0.801 0.000 1.176 131 L HN 0.011 nan 8.230 nan 0.000 0.435 132 F N 3.603 123.603 119.950 0.083 0.000 2.563 132 F HA 0.570 5.097 4.527 -0.001 0.000 0.316 132 F C -0.390 175.587 175.800 0.295 0.000 1.076 132 F CA -0.800 57.320 58.000 0.200 0.000 0.921 132 F CB 1.978 41.149 39.000 0.285 0.000 1.209 132 F HN 0.147 nan 8.300 nan 0.000 0.462 133 L N 5.091 126.619 121.223 0.508 0.000 2.372 133 L HA 0.527 4.866 4.340 -0.001 0.000 0.274 133 L C -2.486 174.589 176.870 0.341 0.000 0.988 133 L CA -2.567 52.485 54.840 0.353 0.000 0.833 133 L CB 1.845 44.113 42.059 0.348 0.000 1.236 133 L HN 0.217 nan 8.230 nan 0.000 0.410 134 P HA 0.224 nan 4.420 nan 0.000 0.281 134 P C -0.938 176.445 177.300 0.140 0.000 1.286 134 P CA -0.136 63.083 63.100 0.198 0.000 0.772 134 P CB 0.711 32.504 31.700 0.156 0.000 0.862 135 L N 6.168 127.481 121.223 0.150 0.000 2.334 135 L HA 0.522 4.861 4.340 -0.001 0.000 0.272 135 L C -2.166 174.725 176.870 0.034 0.000 1.020 135 L CA -2.816 52.077 54.840 0.087 0.000 0.812 135 L CB 1.585 43.711 42.059 0.112 0.000 1.264 135 L HN 0.110 nan 8.230 nan 0.000 0.439 136 P HA 0.084 nan 4.420 nan 0.000 0.272 136 P C -0.592 176.683 177.300 -0.041 0.000 1.230 136 P CA -0.365 62.727 63.100 -0.013 0.000 0.788 136 P CB 0.720 32.411 31.700 -0.014 0.000 0.949 137 V N 0.000 119.886 119.914 -0.047 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 137 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556