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 2hwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG 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 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.246 121.957 118.700 0.019 0.000 2.430 2 N HA 0.456 5.196 4.740 -0.001 0.000 0.265 2 N C -0.558 174.874 175.510 -0.131 0.000 1.100 2 N CA 0.132 53.161 53.050 -0.035 0.000 0.961 2 N CB 1.611 40.110 38.487 0.021 0.000 1.075 2 N HN 0.299 nan 8.380 nan 0.000 0.478 3 L N 3.501 124.612 121.223 -0.187 0.000 2.331 3 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 3 L C -1.942 174.865 176.870 -0.106 0.000 1.022 3 L CA -1.910 52.809 54.840 -0.201 0.000 0.812 3 L CB 1.533 43.420 42.059 -0.286 0.000 1.257 3 L HN 0.254 nan 8.230 nan 0.000 0.435 4 P HA 0.212 nan 4.420 nan 0.000 0.276 4 P C -2.204 175.052 177.300 -0.073 0.000 1.244 4 P CA -1.296 61.768 63.100 -0.060 0.000 0.801 4 P CB 0.409 32.084 31.700 -0.042 0.000 1.006 5 P HA 0.014 nan 4.420 nan 0.000 0.227 5 P C 0.957 178.197 177.300 -0.099 0.000 1.161 5 P CA 0.563 63.621 63.100 -0.071 0.000 0.788 5 P CB -0.090 31.581 31.700 -0.048 0.000 0.822 6 G N 1.270 110.008 108.800 -0.103 0.000 2.750 6 G HA2 0.196 4.155 3.960 -0.001 0.000 0.250 6 G HA3 0.196 4.155 3.960 -0.001 0.000 0.250 6 G C 0.010 174.748 174.900 -0.271 0.000 1.230 6 G CA -0.160 44.859 45.100 -0.134 0.000 0.883 6 G HN 0.463 nan 8.290 nan 0.000 0.573 7 N N -3.095 115.416 118.700 -0.314 0.000 3.167 7 N HA 0.459 5.199 4.740 -0.001 0.000 0.323 7 N C -0.862 174.329 175.510 -0.531 0.000 1.478 7 N CA -0.913 51.808 53.050 -0.548 0.000 0.753 7 N CB 0.843 39.167 38.487 -0.271 0.000 1.721 7 N HN 0.352 nan 8.380 nan 0.000 0.618 8 Y N -1.071 119.247 120.300 0.029 0.000 2.696 8 Y HA 0.456 5.006 4.550 -0.001 0.000 0.260 8 Y C 1.089 177.003 175.900 0.023 0.000 1.165 8 Y CA -0.737 57.382 58.100 0.031 0.000 1.189 8 Y CB 0.196 38.680 38.460 0.040 0.000 1.180 8 Y HN 0.331 nan 8.280 nan 0.000 0.538 9 K N 1.714 122.162 120.400 0.080 0.000 2.103 9 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 9 K C 0.568 177.201 176.600 0.056 0.000 1.048 9 K CA 1.226 57.548 56.287 0.059 0.000 0.930 9 K CB -0.021 32.491 32.500 0.020 0.000 0.716 9 K HN 0.499 nan 8.250 nan 0.000 0.444 10 K N 0.226 120.657 120.400 0.052 0.000 2.433 10 K HA 0.426 4.746 4.320 -0.001 0.000 0.252 10 K C -2.877 173.749 176.600 0.044 0.000 1.015 10 K CA -1.971 54.339 56.287 0.037 0.000 0.860 10 K CB 1.567 34.077 32.500 0.018 0.000 1.359 10 K HN -0.277 nan 8.250 nan 0.000 0.452 11 P HA 0.063 nan 4.420 nan 0.000 0.272 11 P C -0.410 176.900 177.300 0.015 0.000 1.230 11 P CA -0.403 62.705 63.100 0.013 0.000 0.788 11 P CB 1.009 32.703 31.700 -0.011 0.000 0.949 12 V N -1.435 118.489 119.914 0.016 0.000 3.181 12 V HA 0.593 4.713 4.120 -0.001 0.000 0.308 12 V C -0.803 175.305 176.094 0.023 0.000 1.214 12 V CA -1.196 61.121 62.300 0.029 0.000 1.053 12 V CB 1.776 33.640 31.823 0.067 0.000 1.069 12 V HN 0.279 nan 8.190 nan 0.000 0.441 13 L N 1.706 122.963 121.223 0.056 0.000 2.317 13 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 13 L C -0.733 176.285 176.870 0.246 0.000 1.024 13 L CA -0.579 54.322 54.840 0.102 0.000 0.810 13 L CB 1.748 43.822 42.059 0.025 0.000 1.240 13 L HN 0.506 nan 8.230 nan 0.000 0.427 14 L N 3.676 125.063 121.223 0.272 0.000 2.272 14 L HA 0.302 4.642 4.340 -0.001 0.000 0.284 14 L C -0.791 176.421 176.870 0.571 0.000 1.045 14 L CA -0.497 54.533 54.840 0.318 0.000 0.842 14 L CB 0.606 42.647 42.059 -0.031 0.000 1.224 14 L HN 0.473 nan 8.230 nan 0.000 0.430 15 Y N 3.766 124.330 120.300 0.440 0.000 2.365 15 Y HA 0.184 4.733 4.550 -0.001 0.000 0.340 15 Y C 0.082 176.053 175.900 0.118 0.000 1.016 15 Y CA -0.342 57.886 58.100 0.213 0.000 1.196 15 Y CB 1.030 39.578 38.460 0.147 0.000 1.167 15 Y HN 0.568 nan 8.280 nan 0.000 0.509 16 C N 6.156 125.102 119.300 -0.590 0.000 2.325 16 C HA 0.228 4.688 4.460 -0.001 0.000 0.347 16 C C 1.768 176.208 174.990 -0.916 0.000 1.263 16 C CA 0.278 58.788 59.018 -0.845 0.000 1.806 16 C CB -0.465 26.838 27.740 -0.730 0.000 2.405 16 C HN 1.081 nan 8.230 nan 0.000 0.537 17 S N 4.074 119.405 115.700 -0.614 0.000 2.442 17 S HA -0.150 4.319 4.470 -0.001 0.000 0.236 17 S C 1.798 176.201 174.600 -0.328 0.000 1.007 17 S CA 2.096 60.089 58.200 -0.345 0.000 0.965 17 S CB -0.452 62.600 63.200 -0.247 0.000 0.773 17 S HN 0.930 nan 8.310 nan 0.000 0.504 18 N N 1.065 119.534 118.700 -0.385 0.000 2.039 18 N HA 0.002 4.742 4.740 -0.001 0.000 0.193 18 N C 1.470 176.867 175.510 -0.188 0.000 1.044 18 N CA 1.945 54.837 53.050 -0.264 0.000 0.847 18 N CB -0.727 37.598 38.487 -0.271 0.000 1.030 18 N HN 0.421 nan 8.380 nan 0.000 0.422 19 G N -2.884 105.809 108.800 -0.179 0.000 3.274 19 G HA2 0.373 4.333 3.960 -0.001 0.000 0.250 19 G HA3 0.373 4.333 3.960 -0.001 0.000 0.250 19 G C 0.572 175.273 174.900 -0.332 0.000 1.024 19 G CA 0.242 45.273 45.100 -0.115 0.000 0.840 19 G HN 0.617 nan 8.290 nan 0.000 0.522 20 G N 0.088 108.596 108.800 -0.487 0.000 2.147 20 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 20 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 20 G C 0.050 174.471 174.900 -0.798 0.000 1.005 20 G CA 0.277 44.963 45.100 -0.690 0.000 0.713 20 G HN 0.715 nan 8.290 nan 0.000 0.515 21 H N -1.125 117.607 119.070 -0.563 0.000 2.482 21 H HA 0.655 5.211 4.556 -0.000 0.000 0.344 21 H C 0.077 175.139 175.328 -0.443 0.000 1.151 21 H CA -0.248 55.560 56.048 -0.400 0.000 1.300 21 H CB 0.612 30.268 29.762 -0.177 0.000 1.494 21 H HN 0.128 nan 8.280 nan 0.000 0.542 22 F N 1.186 121.246 119.950 0.184 0.000 2.404 22 F HA 0.176 4.702 4.527 -0.001 0.000 0.339 22 F C 0.043 175.932 175.800 0.149 0.000 1.105 22 F CA -0.936 57.173 58.000 0.182 0.000 1.087 22 F CB 0.649 39.745 39.000 0.160 0.000 1.143 22 F HN 0.283 nan 8.300 nan 0.000 0.491 23 L N 4.331 125.736 121.223 0.302 0.000 2.455 23 L HA 0.256 4.596 4.340 -0.001 0.000 0.272 23 L C -0.032 176.903 176.870 0.108 0.000 1.174 23 L CA 0.392 55.318 54.840 0.143 0.000 0.869 23 L CB 0.110 42.161 42.059 -0.013 0.000 1.130 23 L HN 0.700 nan 8.230 nan 0.000 0.474 24 R N 5.253 125.798 120.500 0.074 0.000 2.628 24 R HA 0.631 4.971 4.340 -0.001 0.000 0.288 24 R C -1.517 174.798 176.300 0.024 0.000 0.980 24 R CA -0.638 55.505 56.100 0.073 0.000 0.891 24 R CB 1.108 31.471 30.300 0.106 0.000 1.188 24 R HN 0.724 nan 8.270 nan 0.000 0.450 25 I N 6.322 126.903 120.570 0.018 0.000 2.390 25 I HA 0.243 4.413 4.170 -0.001 0.000 0.283 25 I C -0.143 175.933 176.117 -0.067 0.000 1.016 25 I CA -0.670 60.615 61.300 -0.023 0.000 1.151 25 I CB 1.466 39.443 38.000 -0.039 0.000 1.293 25 I HN 0.448 nan 8.210 nan 0.000 0.458 26 L N 7.444 128.597 121.223 -0.118 0.000 2.464 26 L HA 0.204 4.543 4.340 -0.001 0.000 0.264 26 L C -1.217 175.493 176.870 -0.268 0.000 1.199 26 L CA -1.298 53.371 54.840 -0.286 0.000 0.818 26 L CB 0.366 42.319 42.059 -0.176 0.000 1.102 26 L HN 0.302 nan 8.230 nan 0.000 0.473 27 P HA -0.198 nan 4.420 nan 0.000 0.216 27 P C 0.613 177.861 177.300 -0.087 0.000 1.150 27 P CA 1.266 64.256 63.100 -0.185 0.000 0.843 27 P CB -0.004 31.600 31.700 -0.159 0.000 0.787 28 D N -1.909 118.443 120.400 -0.081 0.000 2.352 28 D HA 0.052 4.691 4.640 -0.001 0.000 0.232 28 D C 1.378 177.674 176.300 -0.007 0.000 1.055 28 D CA 0.679 54.659 54.000 -0.034 0.000 0.891 28 D CB -0.963 39.819 40.800 -0.029 0.000 0.897 28 D HN 0.259 nan 8.370 nan 0.000 0.529 29 G N -0.686 108.110 108.800 -0.007 0.000 2.195 29 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 29 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 29 G C 0.447 175.378 174.900 0.051 0.000 0.984 29 G CA 0.251 45.377 45.100 0.045 0.000 0.633 29 G HN 0.471 nan 8.290 nan 0.000 0.525 30 T N 0.904 115.465 114.554 0.011 0.000 2.919 30 T HA 0.479 4.829 4.350 -0.001 0.000 0.302 30 T C 0.312 175.015 174.700 0.004 0.000 1.031 30 T CA 0.321 62.428 62.100 0.012 0.000 1.127 30 T CB 2.190 71.052 68.868 -0.010 0.000 0.952 30 T HN 0.555 nan 8.240 nan 0.000 0.540 31 V N 4.591 124.514 119.914 0.014 0.000 2.540 31 V HA 0.617 4.736 4.120 -0.001 0.000 0.302 31 V C -0.370 175.720 176.094 -0.005 0.000 1.035 31 V CA -0.759 61.541 62.300 0.000 0.000 0.873 31 V CB 1.814 33.638 31.823 0.001 0.000 0.992 31 V HN 1.106 nan 8.190 nan 0.000 0.428 32 D N 2.891 123.288 120.400 -0.006 0.000 3.103 32 D HA 0.622 5.262 4.640 -0.001 0.000 0.337 32 D C -0.260 176.038 176.300 -0.003 0.000 1.356 32 D CA -0.217 53.771 54.000 -0.020 0.000 0.951 32 D CB 1.461 42.246 40.800 -0.025 0.000 1.438 32 D HN 0.744 nan 8.370 nan 0.000 0.562 33 G N -1.727 107.050 108.800 -0.038 0.000 2.563 33 G HA2 0.564 4.524 3.960 -0.001 0.000 0.302 33 G HA3 0.564 4.524 3.960 -0.001 0.000 0.302 33 G C -1.375 173.591 174.900 0.111 0.000 1.301 33 G CA -0.518 44.596 45.100 0.023 0.000 0.965 33 G HN 0.539 nan 8.290 nan 0.000 0.480 34 T N -0.637 114.079 114.554 0.269 0.000 2.916 34 T HA 0.421 4.771 4.350 -0.001 0.000 0.305 34 T C 0.641 175.545 174.700 0.340 0.000 1.119 34 T CA -0.674 61.613 62.100 0.312 0.000 1.008 34 T CB 1.604 70.607 68.868 0.226 0.000 1.129 34 T HN 0.396 nan 8.240 nan 0.000 0.480 35 R N 1.226 121.861 120.500 0.225 0.000 2.300 35 R HA 0.110 4.449 4.340 -0.001 0.000 0.199 35 R C -0.167 176.313 176.300 0.301 0.000 0.920 35 R CA -0.104 56.075 56.100 0.132 0.000 1.046 35 R CB 0.123 30.390 30.300 -0.055 0.000 0.984 35 R HN 0.515 nan 8.270 nan 0.000 0.493 36 D N 1.540 122.095 120.400 0.260 0.000 2.383 36 D HA -0.025 4.614 4.640 -0.001 0.000 0.245 36 D C 1.069 177.456 176.300 0.146 0.000 1.263 36 D CA 0.041 54.148 54.000 0.180 0.000 0.936 36 D CB 0.582 41.450 40.800 0.114 0.000 1.053 36 D HN -0.199 nan 8.370 nan 0.000 0.507 37 R N 2.242 122.807 120.500 0.109 0.000 2.241 37 R HA -0.107 4.232 4.340 -0.001 0.000 0.224 37 R C 1.379 177.581 176.300 -0.163 0.000 1.101 37 R CA 1.020 57.021 56.100 -0.166 0.000 0.995 37 R CB -0.297 29.952 30.300 -0.085 0.000 0.870 37 R HN 0.507 nan 8.270 nan 0.000 0.463 38 S N -0.622 115.040 115.700 -0.063 0.000 2.558 38 S HA -0.012 4.458 4.470 -0.001 0.000 0.217 38 S C 0.583 175.142 174.600 -0.068 0.000 0.975 38 S CA -0.411 57.750 58.200 -0.065 0.000 0.912 38 S CB 0.033 63.214 63.200 -0.031 0.000 0.776 38 S HN 0.141 nan 8.310 nan 0.000 0.526 39 D N 1.683 122.054 120.400 -0.049 0.000 2.488 39 D HA -0.006 4.633 4.640 -0.001 0.000 0.238 39 D C 0.489 176.720 176.300 -0.115 0.000 1.138 39 D CA 0.226 54.203 54.000 -0.038 0.000 0.873 39 D CB 0.795 41.619 40.800 0.039 0.000 1.183 39 D HN 0.230 nan 8.370 nan 0.000 0.458 40 Q N 2.260 121.929 119.800 -0.219 0.000 2.444 40 Q HA -0.060 4.280 4.340 -0.001 0.000 0.206 40 Q C 0.489 176.229 176.000 -0.434 0.000 0.948 40 Q CA 0.685 56.282 55.803 -0.343 0.000 0.946 40 Q CB -0.009 28.477 28.738 -0.419 0.000 1.027 40 Q HN 0.606 nan 8.270 nan 0.000 0.513 41 H N -0.531 118.525 119.070 -0.022 0.000 2.542 41 H HA 0.189 4.745 4.556 -0.001 0.000 0.283 41 H C 1.552 176.868 175.328 -0.020 0.000 1.059 41 H CA -0.076 55.959 56.048 -0.021 0.000 1.162 41 H CB 0.299 30.055 29.762 -0.009 0.000 1.539 41 H HN 0.193 nan 8.280 nan 0.000 0.543 42 I N -2.181 118.408 120.570 0.031 0.000 3.956 42 I HA 0.194 4.363 4.170 -0.001 0.000 0.333 42 I C -0.329 175.771 176.117 -0.028 0.000 1.302 42 I CA -0.295 61.019 61.300 0.025 0.000 1.122 42 I CB 0.322 38.336 38.000 0.022 0.000 1.013 42 I HN -0.112 nan 8.210 nan 0.000 0.405 43 Q N 2.892 122.659 119.800 -0.055 0.000 2.296 43 Q HA 0.603 4.942 4.340 -0.001 0.000 0.263 43 Q C -0.949 175.021 176.000 -0.050 0.000 1.026 43 Q CA 0.590 56.355 55.803 -0.062 0.000 0.912 43 Q CB 1.423 30.117 28.738 -0.074 0.000 1.198 43 Q HN 0.447 nan 8.270 nan 0.000 0.407 44 L N 1.861 123.056 121.223 -0.048 0.000 2.354 44 L HA 0.561 4.901 4.340 -0.001 0.000 0.269 44 L C -0.475 176.367 176.870 -0.047 0.000 1.005 44 L CA -1.260 53.541 54.840 -0.065 0.000 0.819 44 L CB 2.002 44.007 42.059 -0.090 0.000 1.311 44 L HN 0.408 nan 8.230 nan 0.000 0.423 45 Q N 2.281 122.044 119.800 -0.061 0.000 2.333 45 Q HA 0.581 4.921 4.340 -0.001 0.000 0.268 45 Q C -1.610 174.375 176.000 -0.026 0.000 1.007 45 Q CA -0.353 55.434 55.803 -0.027 0.000 0.810 45 Q CB 1.668 30.384 28.738 -0.037 0.000 1.264 45 Q HN 0.424 nan 8.270 nan 0.000 0.452 46 L N 2.393 123.632 121.223 0.026 0.000 2.360 46 L HA 0.738 5.078 4.340 -0.001 0.000 0.271 46 L C -0.361 176.422 176.870 -0.146 0.000 1.057 46 L CA 0.083 54.904 54.840 -0.030 0.000 0.803 46 L CB 1.911 44.013 42.059 0.071 0.000 1.207 46 L HN 0.864 nan 8.230 nan 0.000 0.445 47 S N 0.798 116.324 115.700 -0.290 0.000 2.540 47 S HA 0.888 5.357 4.470 -0.001 0.000 0.275 47 S C -0.792 173.497 174.600 -0.518 0.000 1.123 47 S CA -0.804 57.197 58.200 -0.331 0.000 0.907 47 S CB 1.686 64.874 63.200 -0.020 0.000 1.081 47 S HN 0.775 nan 8.310 nan 0.000 0.476 48 A N 1.879 124.389 122.820 -0.516 0.000 2.309 48 A HA 0.609 4.928 4.320 -0.001 0.000 0.290 48 A C 0.788 178.269 177.584 -0.171 0.000 1.206 48 A CA -0.536 51.311 52.037 -0.317 0.000 0.850 48 A CB 0.134 19.119 19.000 -0.024 0.000 1.118 48 A HN 0.835 nan 8.150 nan 0.000 0.523 49 E N 1.041 121.108 120.200 -0.221 0.000 2.364 49 E HA 0.162 4.511 4.350 -0.001 0.000 0.196 49 E C -0.135 176.402 176.600 -0.106 0.000 0.990 49 E CA 0.686 56.958 56.400 -0.214 0.000 0.886 49 E CB 0.526 29.959 29.700 -0.445 0.000 0.866 49 E HN 0.529 nan 8.360 nan 0.000 0.493 50 S N -0.674 114.987 115.700 -0.065 0.000 2.567 50 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 50 S C -0.687 173.947 174.600 0.057 0.000 1.152 50 S CA -0.763 57.437 58.200 0.000 0.000 0.835 50 S CB 2.163 65.360 63.200 -0.006 0.000 1.115 50 S HN -0.116 nan 8.310 nan 0.000 0.459 51 V N 2.371 122.352 119.914 0.111 0.000 2.557 51 V HA 0.339 4.459 4.120 -0.001 0.000 0.301 51 V C 1.549 177.767 176.094 0.205 0.000 1.026 51 V CA 1.726 64.130 62.300 0.173 0.000 1.137 51 V CB -0.181 31.791 31.823 0.248 0.000 0.917 51 V HN 1.471 nan 8.190 nan 0.000 0.484 52 G N 3.857 112.727 108.800 0.117 0.000 2.184 52 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.264 52 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.264 52 G C -0.000 174.954 174.900 0.091 0.000 0.975 52 G CA 0.309 45.443 45.100 0.057 0.000 0.642 52 G HN 0.714 nan 8.290 nan 0.000 0.536 53 E N -0.233 120.006 120.200 0.066 0.000 2.187 53 E HA 0.591 4.940 4.350 -0.001 0.000 0.268 53 E C 0.061 176.626 176.600 -0.057 0.000 0.896 53 E CA -0.485 55.926 56.400 0.019 0.000 0.766 53 E CB 2.730 32.409 29.700 -0.034 0.000 1.142 53 E HN 0.756 nan 8.360 nan 0.000 0.408 54 V N -0.184 119.727 119.914 -0.005 0.000 3.102 54 V HA 0.569 4.689 4.120 -0.001 0.000 0.312 54 V C -1.361 174.750 176.094 0.028 0.000 1.135 54 V CA -0.880 61.373 62.300 -0.078 0.000 1.022 54 V CB 1.285 33.109 31.823 0.001 0.000 1.056 54 V HN 0.491 nan 8.190 nan 0.000 0.436 55 Y N 1.208 121.540 120.300 0.053 0.000 2.420 55 Y HA 0.766 5.315 4.550 -0.001 0.000 0.334 55 Y C 0.106 176.028 175.900 0.036 0.000 1.094 55 Y CA -1.701 56.487 58.100 0.147 0.000 1.126 55 Y CB 1.839 40.435 38.460 0.226 0.000 1.217 55 Y HN 0.577 nan 8.280 nan 0.000 0.462 56 I N 3.317 124.004 120.570 0.196 0.000 2.411 56 I HA 0.324 4.494 4.170 -0.001 0.000 0.284 56 I C -0.531 175.521 176.117 -0.109 0.000 1.012 56 I CA -0.642 60.621 61.300 -0.060 0.000 1.119 56 I CB 1.220 39.068 38.000 -0.253 0.000 1.261 56 I HN 0.378 nan 8.210 nan 0.000 0.448 57 K N 4.490 124.782 120.400 -0.180 0.000 2.259 57 K HA 0.440 4.760 4.320 -0.001 0.000 0.252 57 K C -0.328 176.145 176.600 -0.213 0.000 0.936 57 K CA -0.468 55.626 56.287 -0.322 0.000 0.810 57 K CB 2.009 34.209 32.500 -0.501 0.000 1.143 57 K HN 0.502 nan 8.250 nan 0.000 0.427 58 S N 1.966 117.549 115.700 -0.194 0.000 2.488 58 S HA -0.004 4.466 4.470 -0.001 0.000 0.278 58 S C 1.213 175.752 174.600 -0.101 0.000 1.259 58 S CA 0.008 58.145 58.200 -0.105 0.000 1.061 58 S CB 0.552 63.716 63.200 -0.060 0.000 0.910 58 S HN 0.727 nan 8.310 nan 0.000 0.491 59 T N 2.097 116.607 114.554 -0.073 0.000 2.951 59 T HA -0.030 4.320 4.350 -0.001 0.000 0.268 59 T C 1.438 176.110 174.700 -0.046 0.000 1.073 59 T CA 1.062 63.122 62.100 -0.066 0.000 1.134 59 T CB -0.320 68.515 68.868 -0.055 0.000 0.884 59 T HN 0.645 nan 8.240 nan 0.000 0.479 60 E N 1.989 122.173 120.200 -0.027 0.000 2.107 60 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 60 E C 2.156 178.775 176.600 0.031 0.000 0.982 60 E CA 1.682 58.079 56.400 -0.004 0.000 0.809 60 E CB -0.306 29.387 29.700 -0.011 0.000 0.756 60 E HN 0.763 nan 8.360 nan 0.000 0.459 61 T N -5.131 109.442 114.554 0.032 0.000 2.975 61 T HA 0.356 4.705 4.350 -0.001 0.000 0.257 61 T C 1.518 176.206 174.700 -0.021 0.000 1.003 61 T CA 0.466 62.578 62.100 0.021 0.000 0.932 61 T CB 0.590 69.476 68.868 0.030 0.000 1.087 61 T HN 0.273 nan 8.240 nan 0.000 0.512 62 G N 1.439 110.199 108.800 -0.067 0.000 2.179 62 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 62 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 62 G C -0.063 174.728 174.900 -0.181 0.000 0.977 62 G CA 0.191 45.218 45.100 -0.121 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.613 119.115 119.800 -0.120 0.000 2.373 63 Q HA 0.510 4.849 4.340 -0.001 0.000 0.255 63 Q C -0.524 175.355 176.000 -0.201 0.000 0.980 63 Q CA -0.089 55.670 55.803 -0.073 0.000 0.882 63 Q CB 0.565 29.290 28.738 -0.023 0.000 1.249 63 Q HN 0.418 nan 8.270 nan 0.000 0.438 64 Y N 0.807 121.039 120.300 -0.114 0.000 2.342 64 Y HA 0.250 4.800 4.550 -0.001 0.000 0.334 64 Y C -0.066 175.749 175.900 -0.141 0.000 1.067 64 Y CA -0.913 57.107 58.100 -0.135 0.000 1.128 64 Y CB 0.803 39.141 38.460 -0.204 0.000 1.200 64 Y HN 0.499 nan 8.280 nan 0.000 0.464 65 L N 3.307 124.544 121.223 0.024 0.000 2.453 65 L HA 0.551 4.891 4.340 -0.001 0.000 0.272 65 L C -0.215 176.717 176.870 0.102 0.000 1.182 65 L CA 0.318 55.143 54.840 -0.025 0.000 0.858 65 L CB -0.151 41.830 42.059 -0.129 0.000 1.120 65 L HN 0.742 nan 8.230 nan 0.000 0.474 66 A N 6.186 128.941 122.820 -0.108 0.000 2.572 66 A HA 0.686 5.006 4.320 -0.001 0.000 0.295 66 A C -1.180 176.404 177.584 0.001 0.000 1.072 66 A CA -0.664 51.279 52.037 -0.156 0.000 0.691 66 A CB 1.342 19.884 19.000 -0.763 0.000 1.291 66 A HN 0.764 nan 8.150 nan 0.000 0.404 67 M N 2.609 122.349 119.600 0.233 0.000 2.181 67 M HA 0.426 4.905 4.480 -0.001 0.000 0.323 67 M C -0.790 175.770 176.300 0.433 0.000 1.004 67 M CA -0.594 54.921 55.300 0.359 0.000 0.941 67 M CB 1.049 33.896 32.600 0.412 0.000 1.579 67 M HN 0.948 nan 8.290 nan 0.000 0.427 68 D N 2.119 122.790 120.400 0.452 0.000 2.414 68 D HA 0.048 4.688 4.640 -0.001 0.000 0.251 68 D C 0.773 177.248 176.300 0.291 0.000 1.252 68 D CA -0.220 53.987 54.000 0.345 0.000 0.999 68 D CB 0.382 41.265 40.800 0.137 0.000 1.093 68 D HN 0.597 nan 8.370 nan 0.000 0.515 69 T N -1.649 113.048 114.554 0.239 0.000 2.897 69 T HA -0.136 4.214 4.350 -0.001 0.000 0.271 69 T C 0.493 175.322 174.700 0.215 0.000 1.084 69 T CA 1.216 63.464 62.100 0.246 0.000 1.123 69 T CB -0.424 68.551 68.868 0.178 0.000 0.865 69 T HN 0.341 nan 8.240 nan 0.000 0.496 70 D N -0.359 120.110 120.400 0.116 0.000 2.368 70 D HA 0.294 4.934 4.640 -0.001 0.000 0.218 70 D C 1.365 177.547 176.300 -0.197 0.000 1.112 70 D CA 0.620 54.634 54.000 0.023 0.000 0.834 70 D CB 0.232 41.029 40.800 -0.004 0.000 0.953 70 D HN 0.522 nan 8.370 nan 0.000 0.505 71 G N 1.008 109.677 108.800 -0.218 0.000 2.143 71 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.249 71 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.249 71 G C 0.236 175.024 174.900 -0.186 0.000 0.981 71 G CA -0.200 44.590 45.100 -0.516 0.000 0.665 71 G HN 0.324 nan 8.290 nan 0.000 0.528 72 L N 0.743 121.951 121.223 -0.025 0.000 2.312 72 L HA 0.556 4.896 4.340 -0.001 0.000 0.281 72 L C 1.063 178.036 176.870 0.173 0.000 1.070 72 L CA -0.939 53.924 54.840 0.038 0.000 0.805 72 L CB 1.252 43.330 42.059 0.030 0.000 1.174 72 L HN 0.019 nan 8.230 nan 0.000 0.434 73 L N 3.911 125.218 121.223 0.140 0.000 2.397 73 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 73 L C -0.557 176.450 176.870 0.228 0.000 1.148 73 L CA -0.231 54.709 54.840 0.167 0.000 0.825 73 L CB 0.500 42.602 42.059 0.072 0.000 1.117 73 L HN 0.506 nan 8.230 nan 0.000 0.456 74 Y N 0.240 120.581 120.300 0.069 0.000 2.638 74 Y HA 0.741 5.291 4.550 -0.001 0.000 0.335 74 Y C -0.235 175.699 175.900 0.057 0.000 1.155 74 Y CA -1.531 56.596 58.100 0.046 0.000 1.046 74 Y CB 1.163 39.648 38.460 0.042 0.000 1.303 74 Y HN 0.457 nan 8.280 nan 0.000 0.460 75 G N 1.034 109.885 108.800 0.085 0.000 2.319 75 G HA2 0.445 4.404 3.960 -0.001 0.000 0.308 75 G HA3 0.445 4.404 3.960 -0.001 0.000 0.308 75 G C -1.091 173.863 174.900 0.090 0.000 1.117 75 G CA -0.539 44.557 45.100 -0.006 0.000 0.903 75 G HN 0.695 nan 8.290 nan 0.000 0.436 76 S N 1.231 116.925 115.700 -0.010 0.000 2.489 76 S HA 0.247 4.716 4.470 -0.001 0.000 0.291 76 S C 1.124 175.812 174.600 0.147 0.000 1.151 76 S CA -0.703 57.576 58.200 0.131 0.000 1.082 76 S CB 1.416 64.635 63.200 0.032 0.000 1.019 76 S HN 0.559 nan 8.310 nan 0.000 0.492 77 Q N 1.730 121.608 119.800 0.130 0.000 2.230 77 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 77 Q C 0.741 176.808 176.000 0.112 0.000 0.963 77 Q CA 0.864 56.734 55.803 0.112 0.000 0.866 77 Q CB -0.179 28.602 28.738 0.071 0.000 0.931 77 Q HN 0.868 nan 8.270 nan 0.000 0.452 78 T N -1.108 113.453 114.554 0.013 0.000 2.907 78 T HA 0.511 4.861 4.350 -0.001 0.000 0.292 78 T C -2.835 171.593 174.700 -0.452 0.000 1.043 78 T CA -2.202 59.809 62.100 -0.148 0.000 1.003 78 T CB 2.667 71.478 68.868 -0.094 0.000 1.084 78 T HN -0.168 nan 8.240 nan 0.000 0.483 79 P HA 0.306 nan 4.420 nan 0.000 0.276 79 P C -1.174 175.874 177.300 -0.419 0.000 1.235 79 P CA -0.249 62.224 63.100 -1.046 0.000 0.772 79 P CB 0.641 31.492 31.700 -1.414 0.000 0.871 80 N N 0.592 119.137 118.700 -0.258 0.000 3.157 80 N HA 0.107 4.846 4.740 -0.001 0.000 0.291 80 N C 0.926 176.413 175.510 -0.038 0.000 1.515 80 N CA -0.863 52.129 53.050 -0.097 0.000 0.807 80 N CB 0.231 38.691 38.487 -0.044 0.000 1.672 80 N HN 0.358 nan 8.380 nan 0.000 0.592 81 E N -0.380 119.803 120.200 -0.029 0.000 2.204 81 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 81 E C 0.149 176.702 176.600 -0.077 0.000 0.990 81 E CA 1.335 57.706 56.400 -0.048 0.000 0.821 81 E CB -0.332 29.330 29.700 -0.064 0.000 0.750 81 E HN 0.739 nan 8.360 nan 0.000 0.477 82 E N -0.264 119.914 120.200 -0.035 0.000 2.511 82 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 82 E C 1.249 177.765 176.600 -0.141 0.000 1.066 82 E CA 0.380 56.760 56.400 -0.033 0.000 0.871 82 E CB 0.077 29.865 29.700 0.146 0.000 0.863 82 E HN 0.347 nan 8.360 nan 0.000 0.520 83 C N 0.559 119.801 119.300 -0.096 0.000 2.799 83 C HA 0.242 4.701 4.460 -0.001 0.000 0.267 83 C C 0.908 175.939 174.990 0.070 0.000 1.257 83 C CA -0.487 58.542 59.018 0.018 0.000 1.702 83 C CB -0.529 27.225 27.740 0.024 0.000 1.934 83 C HN 0.259 nan 8.230 nan 0.000 0.594 84 L N 1.116 122.245 121.223 -0.157 0.000 2.292 84 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 84 L C -0.737 175.859 176.870 -0.456 0.000 1.065 84 L CA 0.124 54.870 54.840 -0.156 0.000 0.806 84 L CB 0.679 42.649 42.059 -0.147 0.000 1.175 84 L HN 0.133 nan 8.230 nan 0.000 0.431 85 F N 2.744 122.739 119.950 0.075 0.000 2.563 85 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 85 F C -0.153 175.706 175.800 0.099 0.000 1.076 85 F CA -0.715 57.355 58.000 0.116 0.000 0.921 85 F CB 1.697 40.827 39.000 0.215 0.000 1.209 85 F HN 0.145 nan 8.300 nan 0.000 0.462 86 L N 2.383 123.750 121.223 0.240 0.000 2.283 86 L HA 0.316 4.655 4.340 -0.001 0.000 0.287 86 L C 0.044 176.982 176.870 0.115 0.000 1.073 86 L CA -0.238 54.688 54.840 0.144 0.000 0.822 86 L CB 0.812 42.927 42.059 0.093 0.000 1.186 86 L HN 0.645 nan 8.230 nan 0.000 0.436 87 E N 5.192 125.428 120.200 0.060 0.000 2.130 87 E HA 0.312 4.661 4.350 -0.001 0.000 0.284 87 E C -0.816 175.703 176.600 -0.136 0.000 1.018 87 E CA -0.687 55.623 56.400 -0.151 0.000 0.817 87 E CB 0.723 30.434 29.700 0.020 0.000 1.078 87 E HN 0.439 nan 8.360 nan 0.000 0.396 88 R N 3.170 123.571 120.500 -0.165 0.000 2.837 88 R HA 0.383 4.722 4.340 -0.001 0.000 0.271 88 R C -0.772 175.509 176.300 -0.031 0.000 0.993 88 R CA -1.139 54.924 56.100 -0.061 0.000 0.931 88 R CB 1.155 31.489 30.300 0.058 0.000 1.206 88 R HN 0.541 nan 8.270 nan 0.000 0.474 89 L N 1.207 122.428 121.223 -0.004 0.000 2.417 89 L HA 0.318 4.658 4.340 -0.001 0.000 0.268 89 L C -0.267 176.668 176.870 0.109 0.000 1.158 89 L CA 0.368 55.230 54.840 0.037 0.000 0.819 89 L CB 0.624 42.693 42.059 0.017 0.000 1.112 89 L HN 0.585 nan 8.230 nan 0.000 0.458 90 E N 2.085 122.381 120.200 0.161 0.000 2.331 90 E HA 0.316 4.666 4.350 -0.001 0.000 0.275 90 E C -0.857 175.894 176.600 0.251 0.000 0.895 90 E CA -0.325 56.200 56.400 0.208 0.000 0.753 90 E CB 1.218 31.055 29.700 0.228 0.000 1.216 90 E HN 0.593 nan 8.360 nan 0.000 0.434 91 E N 2.533 122.854 120.200 0.203 0.000 2.403 91 E HA -0.338 4.012 4.350 -0.001 0.000 0.241 91 E C -0.689 176.009 176.600 0.163 0.000 1.201 91 E CA 0.816 57.333 56.400 0.196 0.000 0.721 91 E CB -1.647 28.221 29.700 0.281 0.000 1.245 91 E HN 0.780 nan 8.360 nan 0.000 0.392 92 N N -2.007 116.766 118.700 0.121 0.000 2.714 92 N HA -0.284 4.456 4.740 -0.001 0.000 0.250 92 N C 0.313 175.892 175.510 0.115 0.000 1.117 92 N CA 1.584 54.686 53.050 0.086 0.000 0.719 92 N CB -0.800 37.719 38.487 0.053 0.000 1.081 92 N HN 0.668 nan 8.380 nan 0.000 0.557 93 H N -2.946 116.096 119.070 -0.048 0.000 1.943 93 H HA 0.207 4.763 4.556 -0.001 0.000 0.139 93 H C -0.529 174.677 175.328 -0.205 0.000 0.981 93 H CA 0.169 56.099 56.048 -0.197 0.000 0.749 93 H CB 0.188 29.711 29.762 -0.398 0.000 0.643 93 H HN 0.150 nan 8.280 nan 0.000 0.334 94 Y N 1.165 121.456 120.300 -0.016 0.000 2.334 94 Y HA 0.408 4.958 4.550 -0.001 0.000 0.325 94 Y C 0.207 176.106 175.900 -0.002 0.000 1.308 94 Y CA -0.587 57.482 58.100 -0.053 0.000 1.389 94 Y CB 0.497 38.979 38.460 0.038 0.000 1.328 94 Y HN 0.186 nan 8.280 nan 0.000 0.532 95 N N 0.037 118.880 118.700 0.239 0.000 2.430 95 N HA 0.425 5.164 4.740 -0.001 0.000 0.292 95 N C -0.883 174.692 175.510 0.110 0.000 1.051 95 N CA -0.617 52.488 53.050 0.092 0.000 0.917 95 N CB 1.439 39.991 38.487 0.109 0.000 1.164 95 N HN 0.638 nan 8.380 nan 0.000 0.484 96 T N -1.446 113.056 114.554 -0.087 0.000 2.908 96 T HA 0.612 4.962 4.350 -0.001 0.000 0.290 96 T C -1.112 173.393 174.700 -0.324 0.000 1.034 96 T CA -0.629 61.510 62.100 0.066 0.000 1.010 96 T CB 0.905 69.938 68.868 0.274 0.000 1.068 96 T HN 0.281 nan 8.240 nan 0.000 0.481 97 Y N 0.593 121.063 120.300 0.283 0.000 2.363 97 Y HA 0.562 5.111 4.550 -0.001 0.000 0.325 97 Y C -0.224 175.830 175.900 0.257 0.000 0.984 97 Y CA -1.091 57.116 58.100 0.179 0.000 1.248 97 Y CB 1.168 39.563 38.460 -0.109 0.000 1.116 97 Y HN 0.576 nan 8.280 nan 0.000 0.470 98 I N 2.162 122.881 120.570 0.249 0.000 2.359 98 I HA 0.226 4.395 4.170 -0.001 0.000 0.294 98 I C 0.415 176.668 176.117 0.227 0.000 0.987 98 I CA -0.706 60.600 61.300 0.010 0.000 1.225 98 I CB 1.607 39.443 38.000 -0.273 0.000 1.366 98 I HN 0.523 nan 8.210 nan 0.000 0.466 99 S N 5.759 121.586 115.700 0.212 0.000 2.546 99 S HA -0.019 4.451 4.470 -0.001 0.000 0.290 99 S C 1.209 175.744 174.600 -0.109 0.000 1.262 99 S CA -0.081 58.123 58.200 0.006 0.000 1.083 99 S CB 0.371 63.702 63.200 0.218 0.000 0.859 99 S HN 0.759 nan 8.310 nan 0.000 0.495 100 K N 4.002 124.269 120.400 -0.222 0.000 2.057 100 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 100 K C 2.018 178.491 176.600 -0.212 0.000 1.050 100 K CA 1.535 57.722 56.287 -0.168 0.000 0.935 100 K CB -0.244 32.161 32.500 -0.159 0.000 0.715 100 K HN 0.600 nan 8.250 nan 0.000 0.439 101 K N 0.403 120.634 120.400 -0.283 0.000 2.103 101 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 101 K C 0.884 177.106 176.600 -0.630 0.000 1.048 101 K CA 1.657 57.684 56.287 -0.434 0.000 0.930 101 K CB -0.062 32.144 32.500 -0.489 0.000 0.716 101 K HN 0.361 nan 8.250 nan 0.000 0.444 102 H N -0.929 118.001 119.070 -0.233 0.000 2.469 102 H HA 0.362 4.917 4.556 -0.001 0.000 0.286 102 H C 1.047 176.164 175.328 -0.353 0.000 1.106 102 H CA 0.425 56.224 56.048 -0.416 0.000 1.055 102 H CB 0.538 29.898 29.762 -0.670 0.000 1.618 102 H HN 0.286 nan 8.280 nan 0.000 0.559 103 A N 1.058 123.772 122.820 -0.176 0.000 1.948 103 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 103 A C 2.247 179.758 177.584 -0.122 0.000 1.177 103 A CA 1.889 53.845 52.037 -0.135 0.000 0.636 103 A CB -0.261 18.681 19.000 -0.097 0.000 0.815 103 A HN 0.463 nan 8.150 nan 0.000 0.449 104 E N -0.143 119.977 120.200 -0.133 0.000 2.265 104 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 104 E C 1.484 178.030 176.600 -0.090 0.000 0.996 104 E CA 1.197 57.543 56.400 -0.090 0.000 0.832 104 E CB -0.055 29.589 29.700 -0.094 0.000 0.756 104 E HN 0.631 nan 8.360 nan 0.000 0.491 105 K N 0.114 120.394 120.400 -0.199 0.000 2.404 105 K HA 0.059 4.379 4.320 -0.001 0.000 0.194 105 K C -0.110 176.502 176.600 0.019 0.000 1.023 105 K CA 0.222 56.392 56.287 -0.195 0.000 1.094 105 K CB 0.278 32.375 32.500 -0.672 0.000 0.841 105 K HN 0.043 nan 8.250 nan 0.000 0.523 106 N N 0.537 119.228 118.700 -0.015 0.000 2.727 106 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 106 N C -1.652 173.965 175.510 0.177 0.000 1.040 106 N CA 0.752 53.798 53.050 -0.007 0.000 0.712 106 N CB -1.277 37.329 38.487 0.198 0.000 0.912 106 N HN 0.235 nan 8.380 nan 0.000 0.545 107 W N 0.683 121.890 121.300 -0.154 0.000 2.335 107 W HA 0.528 5.187 4.660 -0.001 0.000 0.307 107 W C 0.391 176.842 176.519 -0.112 0.000 1.117 107 W CA -0.587 56.745 57.345 -0.022 0.000 1.228 107 W CB -0.195 29.283 29.460 0.030 0.000 1.240 107 W HN -0.007 nan 8.180 nan 0.000 0.468 108 F N 1.144 121.235 119.950 0.235 0.000 2.541 108 F HA 0.504 5.031 4.527 -0.001 0.000 0.331 108 F C 0.348 176.256 175.800 0.180 0.000 1.057 108 F CA -1.432 56.683 58.000 0.191 0.000 0.975 108 F CB 0.657 39.705 39.000 0.080 0.000 1.246 108 F HN -0.279 nan 8.300 nan 0.000 0.484 109 V N 1.616 121.769 119.914 0.398 0.000 2.508 109 V HA 0.592 4.712 4.120 -0.001 0.000 0.281 109 V C 0.360 176.666 176.094 0.353 0.000 1.041 109 V CA 0.014 62.441 62.300 0.211 0.000 1.016 109 V CB 0.355 32.134 31.823 -0.074 0.000 0.984 109 V HN 0.871 nan 8.190 nan 0.000 0.478 110 G N 4.436 113.384 108.800 0.248 0.000 2.718 110 G HA2 0.683 4.643 3.960 -0.001 0.000 0.295 110 G HA3 0.683 4.643 3.960 -0.001 0.000 0.295 110 G C -1.711 173.251 174.900 0.103 0.000 1.421 110 G CA -0.701 44.518 45.100 0.198 0.000 0.902 110 G HN 0.566 nan 8.290 nan 0.000 0.501 111 L N 1.086 122.310 121.223 0.001 0.000 2.362 111 L HA 0.493 4.832 4.340 -0.001 0.000 0.275 111 L C 0.328 177.111 176.870 -0.145 0.000 0.998 111 L CA -0.899 53.899 54.840 -0.069 0.000 0.820 111 L CB 2.316 44.338 42.059 -0.063 0.000 1.270 111 L HN 0.421 nan 8.230 nan 0.000 0.415 112 K N 1.700 122.014 120.400 -0.143 0.000 2.102 112 K HA 0.232 4.552 4.320 -0.001 0.000 0.244 112 K C 0.635 177.158 176.600 -0.129 0.000 1.021 112 K CA -0.568 55.638 56.287 -0.135 0.000 0.913 112 K CB 0.991 33.422 32.500 -0.115 0.000 1.062 112 K HN 0.411 nan 8.250 nan 0.000 0.485 113 K N 0.961 121.313 120.400 -0.081 0.000 2.211 113 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 113 K C 1.183 177.816 176.600 0.055 0.000 1.047 113 K CA 1.621 57.902 56.287 -0.010 0.000 0.935 113 K CB -0.165 32.320 32.500 -0.024 0.000 0.728 113 K HN 0.507 nan 8.250 nan 0.000 0.452 114 N N -0.428 118.241 118.700 -0.053 0.000 2.383 114 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 114 N C 0.847 176.202 175.510 -0.258 0.000 1.141 114 N CA 0.799 53.811 53.050 -0.063 0.000 0.851 114 N CB 0.602 39.058 38.487 -0.052 0.000 0.976 114 N HN 0.198 nan 8.380 nan 0.000 0.465 115 G N -0.609 107.808 108.800 -0.638 0.000 2.176 115 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.253 115 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.253 115 G C -0.006 174.665 174.900 -0.381 0.000 0.979 115 G CA 0.400 44.940 45.100 -0.934 0.000 0.641 115 G HN 0.875 nan 8.290 nan 0.000 0.530 116 S N -0.515 115.042 115.700 -0.238 0.000 2.585 116 S HA 0.760 5.229 4.470 -0.001 0.000 0.277 116 S C 0.372 174.904 174.600 -0.113 0.000 1.241 116 S CA -0.382 57.736 58.200 -0.136 0.000 1.041 116 S CB 2.648 65.790 63.200 -0.097 0.000 0.987 116 S HN 0.929 nan 8.310 nan 0.000 0.512 117 V N 2.851 122.723 119.914 -0.071 0.000 2.811 117 V HA 0.220 4.340 4.120 -0.001 0.000 0.302 117 V C 0.658 176.722 176.094 -0.050 0.000 1.063 117 V CA -0.288 61.987 62.300 -0.042 0.000 1.088 117 V CB 0.788 32.601 31.823 -0.017 0.000 0.982 117 V HN 0.873 nan 8.190 nan 0.000 0.485 118 K N 3.078 123.452 120.400 -0.043 0.000 2.144 118 K HA 0.417 4.737 4.320 -0.001 0.000 0.270 118 K C 0.009 176.561 176.600 -0.081 0.000 1.005 118 K CA -0.608 55.639 56.287 -0.066 0.000 0.932 118 K CB 1.056 33.514 32.500 -0.071 0.000 1.021 118 K HN 0.512 nan 8.250 nan 0.000 0.462 119 R N 0.646 121.070 120.500 -0.126 0.000 2.441 119 R HA 0.042 4.381 4.340 -0.001 0.000 0.284 119 R C 1.328 177.431 176.300 -0.328 0.000 1.070 119 R CA 0.226 56.202 56.100 -0.208 0.000 1.047 119 R CB 0.726 30.897 30.300 -0.214 0.000 1.016 119 R HN 0.903 nan 8.270 nan 0.000 0.477 120 G N 4.542 113.024 108.800 -0.531 0.000 2.599 120 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 120 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 120 G C -1.050 173.259 174.900 -0.987 0.000 1.193 120 G CA 0.551 45.155 45.100 -0.826 0.000 0.778 120 G HN 0.583 nan 8.290 nan 0.000 0.589 121 P HA -0.028 nan 4.420 nan 0.000 0.225 121 P C 1.592 178.828 177.300 -0.106 0.000 1.148 121 P CA 0.726 63.584 63.100 -0.403 0.000 0.779 121 P CB 0.127 31.688 31.700 -0.231 0.000 0.780 122 R N -0.913 119.499 120.500 -0.146 0.000 2.317 122 R HA 0.141 4.480 4.340 -0.001 0.000 0.208 122 R C 1.004 177.282 176.300 -0.037 0.000 0.914 122 R CA 0.480 56.553 56.100 -0.046 0.000 1.060 122 R CB -1.277 28.976 30.300 -0.078 0.000 1.015 122 R HN 0.297 nan 8.270 nan 0.000 0.498 123 T N -0.506 114.035 114.554 -0.020 0.000 2.927 123 T HA 0.587 4.936 4.350 -0.001 0.000 0.281 123 T C -0.228 174.545 174.700 0.122 0.000 0.998 123 T CA -0.643 61.430 62.100 -0.045 0.000 1.019 123 T CB 1.578 70.521 68.868 0.125 0.000 1.061 123 T HN 0.491 nan 8.240 nan 0.000 0.518 124 H N -2.505 116.584 119.070 0.032 0.000 2.969 124 H HA 0.419 4.974 4.556 -0.001 0.000 0.304 124 H C -1.840 173.382 175.328 -0.176 0.000 1.400 124 H CA -1.251 54.855 56.048 0.098 0.000 1.182 124 H CB -0.426 29.421 29.762 0.142 0.000 1.865 124 H HN 0.553 nan 8.280 nan 0.000 0.512 125 Y N 0.781 121.206 120.300 0.207 0.000 2.702 125 Y HA 0.282 4.831 4.550 -0.001 0.000 0.336 125 Y C 1.957 177.917 175.900 0.100 0.000 1.235 125 Y CA 2.490 60.610 58.100 0.033 0.000 1.492 125 Y CB 0.452 39.021 38.460 0.182 0.000 1.308 125 Y HN 1.174 nan 8.280 nan 0.000 0.589 126 G N 1.256 110.157 108.800 0.168 0.000 2.232 126 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 126 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 126 G C 0.119 175.016 174.900 -0.006 0.000 0.996 126 G CA -0.175 44.991 45.100 0.109 0.000 0.626 126 G HN 0.552 nan 8.290 nan 0.000 0.509 127 Q N 0.143 119.854 119.800 -0.148 0.000 2.368 127 Q HA 0.498 4.837 4.340 -0.001 0.000 0.237 127 Q C 0.958 176.807 176.000 -0.252 0.000 0.987 127 Q CA -0.449 55.211 55.803 -0.238 0.000 0.896 127 Q CB 0.732 29.223 28.738 -0.412 0.000 1.241 127 Q HN 0.066 nan 8.270 nan 0.000 0.485 128 K N 0.629 120.887 120.400 -0.236 0.000 2.243 128 K HA 0.011 4.331 4.320 -0.001 0.000 0.201 128 K C 1.684 178.074 176.600 -0.350 0.000 1.051 128 K CA 0.827 56.944 56.287 -0.283 0.000 0.970 128 K CB -0.167 32.201 32.500 -0.220 0.000 0.755 128 K HN 0.657 nan 8.250 nan 0.000 0.465 129 A N 2.085 124.720 122.820 -0.308 0.000 2.019 129 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 129 A C 2.022 179.402 177.584 -0.341 0.000 1.164 129 A CA 1.169 53.022 52.037 -0.307 0.000 0.644 129 A CB -0.713 18.153 19.000 -0.224 0.000 0.805 129 A HN 0.443 nan 8.150 nan 0.000 0.449 130 I N -3.091 117.281 120.570 -0.329 0.000 3.684 130 I HA 0.274 4.444 4.170 -0.001 0.000 0.304 130 I C -0.232 175.785 176.117 -0.166 0.000 1.278 130 I CA -0.114 61.070 61.300 -0.194 0.000 1.272 130 I CB -0.133 37.607 38.000 -0.434 0.000 1.029 130 I HN -0.004 nan 8.210 nan 0.000 0.458 131 L N 2.096 123.050 121.223 -0.448 0.000 2.265 131 L HA 0.459 4.798 4.340 -0.001 0.000 0.288 131 L C -0.946 175.600 176.870 -0.539 0.000 1.058 131 L CA -0.171 54.395 54.840 -0.456 0.000 0.809 131 L CB 0.559 42.084 42.059 -0.891 0.000 1.179 131 L HN 0.019 nan 8.230 nan 0.000 0.429 132 F N 3.345 123.354 119.950 0.099 0.000 2.561 132 F HA 0.626 5.153 4.527 -0.001 0.000 0.321 132 F C -0.176 175.811 175.800 0.312 0.000 1.065 132 F CA -0.665 57.457 58.000 0.204 0.000 0.934 132 F CB 1.933 41.086 39.000 0.254 0.000 1.215 132 F HN 0.173 nan 8.300 nan 0.000 0.471 133 L N 4.127 125.656 121.223 0.509 0.000 2.349 133 L HA 0.459 4.799 4.340 -0.001 0.000 0.278 133 L C -2.533 174.534 176.870 0.328 0.000 0.996 133 L CA -1.963 53.081 54.840 0.340 0.000 0.825 133 L CB 2.335 44.569 42.059 0.291 0.000 1.243 133 L HN 0.283 nan 8.230 nan 0.000 0.412 134 P HA 0.216 nan 4.420 nan 0.000 0.284 134 P C -1.015 176.369 177.300 0.140 0.000 1.343 134 P CA -0.122 63.097 63.100 0.197 0.000 0.826 134 P CB 0.580 32.380 31.700 0.168 0.000 0.956 135 L N 6.404 127.721 121.223 0.157 0.000 2.289 135 L HA 0.436 4.776 4.340 -0.001 0.000 0.285 135 L C -2.117 174.786 176.870 0.054 0.000 1.049 135 L CA -2.688 52.211 54.840 0.097 0.000 0.804 135 L CB 1.133 43.265 42.059 0.122 0.000 1.195 135 L HN 0.079 nan 8.230 nan 0.000 0.428 136 P HA 0.009 nan 4.420 nan 0.000 0.267 136 P C -0.159 177.133 177.300 -0.013 0.000 1.200 136 P CA -0.126 62.978 63.100 0.007 0.000 0.772 136 P CB 0.678 32.379 31.700 0.000 0.000 0.855 137 V N 0.000 119.900 119.914 -0.023 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556