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 1vzh_1_B DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKcE VcGNIVEVLN GGIGELVccN QDMKLMSENT VDAAKAKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.346 177.300 0.076 0.000 1.155 2 P CA 0.000 63.144 63.100 0.074 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 E N 0.056 120.328 120.200 0.120 0.000 2.277 3 E HA 0.488 4.837 4.350 -0.000 0.000 0.266 3 E C -0.515 176.133 176.600 0.078 0.000 0.901 3 E CA -1.137 55.308 56.400 0.075 0.000 0.782 3 E CB 2.157 31.893 29.700 0.060 0.000 1.228 3 E HN 0.317 nan 8.360 nan 0.000 0.424 4 R N 2.182 122.710 120.500 0.047 0.000 2.583 4 R HA -0.052 4.287 4.340 -0.000 0.000 0.274 4 R C 0.244 176.571 176.300 0.045 0.000 0.998 4 R CA 0.698 56.821 56.100 0.039 0.000 1.081 4 R CB -0.098 30.214 30.300 0.020 0.000 0.940 4 R HN 0.752 nan 8.270 nan 0.000 0.413 5 L N 0.716 121.968 121.223 0.049 0.000 5.081 5 L HA -0.327 4.013 4.340 -0.000 0.000 0.423 5 L C -0.026 176.897 176.870 0.088 0.000 1.019 5 L CA 0.769 55.641 54.840 0.053 0.000 1.223 5 L CB -1.303 40.775 42.059 0.032 0.000 1.940 5 L HN 0.799 nan 8.230 nan 0.000 0.675 6 Q N 0.357 120.221 119.800 0.106 0.000 2.392 6 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 6 Q C -0.073 175.988 176.000 0.102 0.000 1.003 6 Q CA -0.081 55.777 55.803 0.092 0.000 0.888 6 Q CB 1.927 30.736 28.738 0.118 0.000 1.260 6 Q HN 0.075 nan 8.270 nan 0.000 0.435 7 V N 2.897 122.807 119.914 -0.006 0.000 2.459 7 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 7 V C -1.138 174.852 176.094 -0.173 0.000 1.029 7 V CA -0.600 61.678 62.300 -0.038 0.000 0.874 7 V CB 0.665 32.391 31.823 -0.163 0.000 0.985 7 V HN 0.589 nan 8.190 nan 0.000 0.438 8 Y N 3.169 123.455 120.300 -0.023 0.000 2.446 8 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 8 Y C 0.068 175.956 175.900 -0.020 0.000 0.984 8 Y CA -0.790 57.305 58.100 -0.008 0.000 1.058 8 Y CB 2.093 40.550 38.460 -0.006 0.000 1.220 8 Y HN 0.508 nan 8.280 nan 0.000 0.455 9 K N 1.649 122.134 120.400 0.142 0.000 2.422 9 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 9 K C -1.608 175.047 176.600 0.091 0.000 0.933 9 K CA -0.645 55.695 56.287 0.089 0.000 0.798 9 K CB 1.320 33.863 32.500 0.071 0.000 1.238 9 K HN 0.785 nan 8.250 nan 0.000 0.428 10 c N 4.049 122.690 118.600 0.068 0.000 2.492 10 c HA 0.103 4.672 4.570 -0.000 0.000 0.362 10 c C 1.208 175.331 174.090 0.055 0.000 1.207 10 c CA -0.320 56.042 56.329 0.055 0.000 1.626 10 c CB -1.260 41.274 42.510 0.041 0.000 2.239 10 c HN 0.915 nan 8.230 nan 0.000 0.547 11 E N 1.204 121.436 120.200 0.054 0.000 2.455 11 E HA -0.101 4.248 4.350 -0.000 0.000 0.202 11 E C 1.175 177.797 176.600 0.038 0.000 1.045 11 E CA 0.837 57.265 56.400 0.047 0.000 0.872 11 E CB 0.163 29.888 29.700 0.041 0.000 0.792 11 E HN 0.752 nan 8.360 nan 0.000 0.542 12 V N -1.772 118.163 119.914 0.035 0.000 3.380 12 V HA 0.021 4.140 4.120 -0.000 0.000 0.277 12 V C 0.810 176.922 176.094 0.029 0.000 1.590 12 V CA -0.017 62.301 62.300 0.029 0.000 1.019 12 V CB 1.138 32.975 31.823 0.023 0.000 0.828 12 V HN 0.258 nan 8.190 nan 0.000 0.427 13 c N 0.887 119.506 118.600 0.032 0.000 3.243 13 c HA 0.617 5.187 4.570 -0.000 0.000 0.286 13 c C 1.982 176.094 174.090 0.037 0.000 1.373 13 c CA 0.337 56.684 56.329 0.030 0.000 1.749 13 c CB -0.394 42.131 42.510 0.024 0.000 2.313 13 c HN 0.808 nan 8.230 nan 0.000 0.644 14 G N 1.909 110.737 108.800 0.047 0.000 4.039 14 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.220 14 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.220 14 G C 0.136 175.070 174.900 0.057 0.000 1.391 14 G CA 0.198 45.333 45.100 0.058 0.000 0.920 14 G HN 0.498 nan 8.290 nan 0.000 0.599 15 N N 1.350 120.075 118.700 0.042 0.000 2.024 15 N HA 0.075 4.815 4.740 -0.000 0.000 0.282 15 N C -0.005 175.525 175.510 0.033 0.000 1.234 15 N CA 1.602 54.670 53.050 0.031 0.000 0.817 15 N CB 0.264 38.762 38.487 0.018 0.000 1.051 15 N HN 0.598 nan 8.380 nan 0.000 0.478 16 I N 1.120 121.700 120.570 0.017 0.000 2.571 16 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 16 I C -0.159 175.937 176.117 -0.036 0.000 1.115 16 I CA -0.934 60.365 61.300 -0.002 0.000 1.045 16 I CB 2.022 40.017 38.000 -0.009 0.000 1.238 16 I HN 0.191 nan 8.210 nan 0.000 0.424 17 V N 1.770 121.678 119.914 -0.010 0.000 3.001 17 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 17 V C -0.854 175.239 176.094 -0.002 0.000 1.099 17 V CA -0.636 61.649 62.300 -0.024 0.000 0.989 17 V CB 2.109 33.930 31.823 -0.002 0.000 1.040 17 V HN 0.861 nan 8.190 nan 0.000 0.434 18 E N 1.477 121.658 120.200 -0.031 0.000 2.187 18 E HA 0.610 4.959 4.350 -0.000 0.000 0.268 18 E C -1.320 175.295 176.600 0.025 0.000 0.896 18 E CA -0.830 55.566 56.400 -0.006 0.000 0.766 18 E CB 2.244 31.895 29.700 -0.082 0.000 1.142 18 E HN 0.745 nan 8.360 nan 0.000 0.408 19 V N 6.595 126.554 119.914 0.074 0.000 2.521 19 V HA 0.014 4.134 4.120 -0.000 0.000 0.286 19 V C 1.146 177.257 176.094 0.028 0.000 1.034 19 V CA 0.328 62.661 62.300 0.054 0.000 1.045 19 V CB 0.781 32.663 31.823 0.097 0.000 0.974 19 V HN 0.833 nan 8.190 nan 0.000 0.480 20 L N 3.007 124.236 121.223 0.010 0.000 2.362 20 L HA 0.279 4.619 4.340 -0.000 0.000 0.204 20 L C 0.795 177.669 176.870 0.006 0.000 1.060 20 L CA 0.497 55.340 54.840 0.006 0.000 0.827 20 L CB 0.107 42.166 42.059 -0.000 0.000 1.027 20 L HN 0.711 nan 8.230 nan 0.000 0.474 21 N N 0.220 118.921 118.700 0.001 0.000 2.461 21 N HA 0.333 5.073 4.740 -0.000 0.000 0.284 21 N C -0.120 175.389 175.510 -0.002 0.000 1.049 21 N CA -0.234 52.816 53.050 -0.000 0.000 0.889 21 N CB 1.609 40.093 38.487 -0.005 0.000 1.365 21 N HN 0.098 nan 8.380 nan 0.000 0.499 22 G N 1.126 109.929 108.800 0.004 0.000 2.562 22 G HA2 0.440 4.400 3.960 -0.000 0.000 0.233 22 G HA3 0.440 4.400 3.960 -0.000 0.000 0.233 22 G C 0.178 175.073 174.900 -0.008 0.000 1.266 22 G CA 0.219 45.322 45.100 0.004 0.000 0.852 22 G HN 0.705 nan 8.290 nan 0.000 0.581 23 G N -0.549 108.242 108.800 -0.015 0.000 2.687 23 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 23 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 23 G C 0.476 175.363 174.900 -0.022 0.000 1.420 23 G CA -0.160 44.927 45.100 -0.022 0.000 0.796 23 G HN 1.125 nan 8.290 nan 0.000 0.485 24 I N -1.629 118.928 120.570 -0.022 0.000 3.956 24 I HA 0.426 4.596 4.170 -0.000 0.000 0.333 24 I C 0.842 176.942 176.117 -0.028 0.000 1.302 24 I CA -0.161 61.128 61.300 -0.019 0.000 1.122 24 I CB 0.374 38.366 38.000 -0.013 0.000 1.013 24 I HN 0.419 nan 8.210 nan 0.000 0.405 25 G N 1.614 110.389 108.800 -0.041 0.000 2.448 25 G HA2 0.382 4.342 3.960 -0.000 0.000 0.285 25 G HA3 0.382 4.342 3.960 -0.000 0.000 0.285 25 G C -0.804 174.051 174.900 -0.074 0.000 1.176 25 G CA -0.421 44.650 45.100 -0.050 0.000 0.852 25 G HN 0.385 nan 8.290 nan 0.000 0.530 26 E N 0.471 120.631 120.200 -0.067 0.000 2.200 26 E HA 0.219 4.569 4.350 -0.000 0.000 0.283 26 E C -0.165 176.365 176.600 -0.117 0.000 1.015 26 E CA -0.285 56.062 56.400 -0.087 0.000 0.819 26 E CB 1.778 31.452 29.700 -0.043 0.000 1.081 26 E HN 0.262 nan 8.360 nan 0.000 0.397 27 L N 3.356 124.457 121.223 -0.203 0.000 2.410 27 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 27 L C -0.354 176.452 176.870 -0.105 0.000 1.144 27 L CA -0.310 54.411 54.840 -0.198 0.000 0.863 27 L CB 0.385 42.225 42.059 -0.365 0.000 1.140 27 L HN 0.260 nan 8.230 nan 0.000 0.463 28 V N 2.564 122.438 119.914 -0.067 0.000 2.823 28 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 28 V C -0.617 175.465 176.094 -0.020 0.000 1.072 28 V CA -0.627 61.655 62.300 -0.031 0.000 0.937 28 V CB 2.212 34.021 31.823 -0.024 0.000 1.013 28 V HN 0.910 nan 8.190 nan 0.000 0.430 29 c N 3.672 122.269 118.600 -0.003 0.000 2.811 29 c HA 0.535 5.105 4.570 -0.000 0.000 0.352 29 c C 0.558 174.654 174.090 0.009 0.000 1.098 29 c CA -0.513 55.818 56.329 0.003 0.000 1.295 29 c CB -0.054 42.463 42.510 0.011 0.000 1.758 29 c HN 1.205 nan 8.230 nan 0.000 0.488 30 c N 5.312 123.916 118.600 0.006 0.000 3.899 30 c HA -0.139 4.431 4.570 -0.000 0.000 0.297 30 c C 1.026 175.121 174.090 0.008 0.000 1.371 30 c CA 1.615 57.949 56.329 0.008 0.000 2.088 30 c CB -2.778 39.739 42.510 0.013 0.000 1.346 30 c HN 1.488 nan 8.230 nan 0.000 0.658 31 N N -0.800 117.903 118.700 0.005 0.000 2.741 31 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 31 N C -0.137 175.378 175.510 0.007 0.000 1.115 31 N CA 2.162 55.215 53.050 0.005 0.000 0.724 31 N CB -0.448 38.042 38.487 0.005 0.000 1.090 31 N HN 0.990 nan 8.380 nan 0.000 0.558 32 Q N -2.068 117.738 119.800 0.010 0.000 2.426 32 Q HA 0.427 4.767 4.340 -0.000 0.000 0.278 32 Q C -1.711 174.300 176.000 0.018 0.000 1.007 32 Q CA -1.083 54.729 55.803 0.015 0.000 0.850 32 Q CB 0.872 29.621 28.738 0.019 0.000 1.427 32 Q HN -0.052 nan 8.270 nan 0.000 0.391 33 D N 2.180 122.593 120.400 0.022 0.000 2.488 33 D HA 0.082 4.722 4.640 -0.000 0.000 0.238 33 D C -0.026 176.309 176.300 0.058 0.000 1.138 33 D CA 0.745 54.764 54.000 0.030 0.000 0.873 33 D CB 0.532 41.355 40.800 0.039 0.000 1.183 33 D HN 0.422 nan 8.370 nan 0.000 0.458 34 M N 1.505 121.146 119.600 0.068 0.000 2.248 34 M HA 0.013 4.492 4.480 -0.000 0.000 0.337 34 M C 0.810 177.251 176.300 0.234 0.000 1.121 34 M CA 0.281 55.660 55.300 0.132 0.000 1.155 34 M CB 0.597 33.273 32.600 0.126 0.000 1.514 34 M HN 0.093 nan 8.290 nan 0.000 0.452 35 K N 2.858 123.366 120.400 0.181 0.000 2.258 35 K HA 0.250 4.569 4.320 -0.000 0.000 0.284 35 K C -1.052 175.568 176.600 0.033 0.000 1.051 35 K CA -0.690 55.668 56.287 0.119 0.000 0.923 35 K CB 0.726 33.263 32.500 0.061 0.000 1.046 35 K HN 0.494 nan 8.250 nan 0.000 0.474 36 L N 5.812 126.969 121.223 -0.110 0.000 2.433 36 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 36 L C -0.539 176.183 176.870 -0.247 0.000 1.128 36 L CA 0.435 54.963 54.840 -0.521 0.000 0.875 36 L CB 0.517 42.327 42.059 -0.414 0.000 1.171 36 L HN 0.659 nan 8.230 nan 0.000 0.463 37 M N 4.560 124.033 119.600 -0.211 0.000 2.664 37 M HA 0.226 4.705 4.480 -0.000 0.000 0.332 37 M C 0.220 176.544 176.300 0.041 0.000 1.354 37 M CA 0.177 55.465 55.300 -0.020 0.000 1.399 37 M CB -0.658 31.991 32.600 0.082 0.000 1.224 37 M HN 0.565 nan 8.290 nan 0.000 0.479 38 S N 2.004 117.669 115.700 -0.059 0.000 2.549 38 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 38 S C 0.297 174.796 174.600 -0.168 0.000 1.321 38 S CA -0.489 57.654 58.200 -0.096 0.000 1.054 38 S CB 0.503 63.630 63.200 -0.121 0.000 0.899 38 S HN 0.470 nan 8.310 nan 0.000 0.497 39 E N 2.841 122.894 120.200 -0.245 0.000 2.384 39 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 39 E C 0.131 176.474 176.600 -0.428 0.000 1.012 39 E CA -0.136 56.027 56.400 -0.395 0.000 0.901 39 E CB 0.073 29.525 29.700 -0.413 0.000 0.967 39 E HN 0.483 nan 8.360 nan 0.000 0.435 40 N N 1.529 119.787 118.700 -0.738 0.000 2.738 40 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 40 N C 0.214 175.340 175.510 -0.640 0.000 1.047 40 N CA 1.367 53.896 53.050 -0.869 0.000 0.707 40 N CB -1.909 36.408 38.487 -0.284 0.000 0.937 40 N HN 0.707 nan 8.380 nan 0.000 0.545 41 T N -5.451 108.709 114.554 -0.656 0.000 2.955 41 T HA 0.221 4.571 4.350 -0.000 0.000 0.251 41 T C 0.691 175.218 174.700 -0.290 0.000 1.002 41 T CA 0.108 61.994 62.100 -0.356 0.000 0.970 41 T CB 0.496 69.218 68.868 -0.244 0.000 1.091 41 T HN -0.007 nan 8.240 nan 0.000 0.495 42 V N 3.523 123.204 119.914 -0.388 0.000 2.637 42 V HA 0.194 4.314 4.120 -0.000 0.000 0.296 42 V C 0.521 176.631 176.094 0.027 0.000 1.046 42 V CA -0.588 61.633 62.300 -0.133 0.000 1.066 42 V CB 1.033 32.828 31.823 -0.047 0.000 0.968 42 V HN 0.462 nan 8.190 nan 0.000 0.483 43 D N 4.134 124.574 120.400 0.065 0.000 2.489 43 D HA 0.375 5.015 4.640 -0.000 0.000 0.237 43 D C -0.024 176.364 176.300 0.147 0.000 1.212 43 D CA 0.280 54.341 54.000 0.102 0.000 1.058 43 D CB 0.395 41.230 40.800 0.058 0.000 1.098 43 D HN 0.698 nan 8.370 nan 0.000 0.509 44 A N 1.716 124.675 122.820 0.231 0.000 2.532 44 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 44 A C -0.630 176.983 177.584 0.048 0.000 1.143 44 A CA -0.561 51.517 52.037 0.070 0.000 0.728 44 A CB 1.231 20.145 19.000 -0.144 0.000 1.317 44 A HN 0.421 nan 8.150 nan 0.000 0.414 45 A N 0.411 123.214 122.820 -0.029 0.000 2.491 45 A HA 0.378 4.698 4.320 -0.000 0.000 0.261 45 A C 0.767 178.281 177.584 -0.117 0.000 1.101 45 A CA 0.134 52.147 52.037 -0.040 0.000 0.772 45 A CB -0.180 18.774 19.000 -0.076 0.000 1.043 45 A HN 0.772 nan 8.150 nan 0.000 0.501 46 K N 2.601 122.935 120.400 -0.110 0.000 2.217 46 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 46 K C 2.114 178.612 176.600 -0.170 0.000 1.051 46 K CA 1.142 57.329 56.287 -0.166 0.000 0.952 46 K CB -0.068 32.440 32.500 0.013 0.000 0.736 46 K HN 0.795 nan 8.250 nan 0.000 0.453 47 A N 1.911 124.652 122.820 -0.133 0.000 1.940 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 47 A C 1.712 179.184 177.584 -0.186 0.000 1.176 47 A CA 1.523 53.483 52.037 -0.127 0.000 0.631 47 A CB -0.119 18.821 19.000 -0.100 0.000 0.814 47 A HN 0.181 nan 8.150 nan 0.000 0.446 48 K N -2.267 117.957 120.400 -0.293 0.000 2.358 48 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 48 K C 0.906 177.159 176.600 -0.577 0.000 1.025 48 K CA 0.432 56.483 56.287 -0.394 0.000 1.104 48 K CB 0.208 32.422 32.500 -0.478 0.000 0.855 48 K HN 0.687 nan 8.250 nan 0.000 0.531 49 H N -0.888 117.905 119.070 -0.462 0.000 2.695 49 H HA 0.130 4.686 4.556 -0.000 0.000 0.267 49 H C 0.097 175.103 175.328 -0.536 0.000 0.973 49 H CA -0.211 55.372 56.048 -0.774 0.000 1.223 49 H CB 0.816 29.464 29.762 -1.856 0.000 1.442 49 H HN -0.208 nan 8.280 nan 0.000 0.478 50 V N 4.503 124.269 119.914 -0.246 0.000 2.479 50 V HA 0.076 4.195 4.120 -0.000 0.000 0.281 50 V C -2.066 174.023 176.094 -0.009 0.000 1.031 50 V CA -1.475 60.824 62.300 -0.001 0.000 1.038 50 V CB 0.701 32.552 31.823 0.046 0.000 0.981 50 V HN 0.115 nan 8.190 nan 0.000 0.478 51 P HA 0.127 nan 4.420 nan 0.000 0.269 51 P C -0.701 176.613 177.300 0.023 0.000 1.209 51 P CA 0.032 63.150 63.100 0.031 0.000 0.776 51 P CB 0.543 32.279 31.700 0.061 0.000 0.876 52 V N 4.964 124.892 119.914 0.023 0.000 2.384 52 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 52 V C 0.281 176.403 176.094 0.046 0.000 1.020 52 V CA -0.418 61.897 62.300 0.025 0.000 0.850 52 V CB 1.142 32.974 31.823 0.015 0.000 0.987 52 V HN 0.375 nan 8.190 nan 0.000 0.436 53 I N 4.304 124.899 120.570 0.042 0.000 2.359 53 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 53 I C 0.064 176.246 176.117 0.109 0.000 0.987 53 I CA -0.201 61.139 61.300 0.067 0.000 1.225 53 I CB 1.494 39.488 38.000 -0.010 0.000 1.366 53 I HN 0.642 nan 8.210 nan 0.000 0.466 54 E N 6.956 127.257 120.200 0.167 0.000 2.216 54 E HA 0.238 4.588 4.350 -0.000 0.000 0.260 54 E C -0.892 175.846 176.600 0.230 0.000 0.880 54 E CA -0.878 55.618 56.400 0.160 0.000 0.765 54 E CB 1.444 31.204 29.700 0.100 0.000 1.174 54 E HN 0.426 nan 8.360 nan 0.000 0.417 55 K N 5.910 126.441 120.400 0.218 0.000 2.379 55 K HA 0.215 4.535 4.320 -0.000 0.000 0.284 55 K C -0.040 176.542 176.600 -0.030 0.000 1.044 55 K CA -0.082 56.254 56.287 0.082 0.000 0.974 55 K CB 0.328 32.873 32.500 0.075 0.000 0.962 55 K HN 0.536 nan 8.250 nan 0.000 0.474 56 I N -0.640 119.855 120.570 -0.125 0.000 3.294 56 I HA 0.383 4.553 4.170 -0.000 0.000 0.311 56 I C -0.745 175.303 176.117 -0.116 0.000 1.111 56 I CA -1.258 59.996 61.300 -0.077 0.000 0.976 56 I CB 1.553 39.534 38.000 -0.032 0.000 1.260 56 I HN 0.345 nan 8.210 nan 0.000 0.474 57 D N 2.294 122.654 120.400 -0.068 0.000 2.363 57 D HA 0.285 4.924 4.640 -0.000 0.000 0.263 57 D C 1.056 177.317 176.300 -0.065 0.000 1.258 57 D CA 1.526 55.489 54.000 -0.063 0.000 0.907 57 D CB 0.987 41.767 40.800 -0.034 0.000 1.107 57 D HN 1.034 nan 8.370 nan 0.000 0.495 58 G N 1.697 110.446 108.800 -0.085 0.000 2.176 58 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.253 58 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.253 58 G C 0.639 175.493 174.900 -0.076 0.000 0.979 58 G CA 0.209 45.273 45.100 -0.059 0.000 0.641 58 G HN 0.969 nan 8.290 nan 0.000 0.530 59 G N -1.549 107.140 108.800 -0.185 0.000 2.474 59 G HA2 0.624 4.584 3.960 -0.000 0.000 0.234 59 G HA3 0.624 4.584 3.960 -0.000 0.000 0.234 59 G C -1.570 173.039 174.900 -0.485 0.000 1.204 59 G CA -0.070 44.901 45.100 -0.214 0.000 0.939 59 G HN 0.777 nan 8.290 nan 0.000 0.491 60 Y N -0.083 120.305 120.300 0.147 0.000 2.534 60 Y HA 0.698 5.248 4.550 -0.000 0.000 0.345 60 Y C 0.030 176.033 175.900 0.172 0.000 1.031 60 Y CA -0.831 57.353 58.100 0.141 0.000 1.022 60 Y CB 2.668 41.211 38.460 0.138 0.000 1.292 60 Y HN 0.537 nan 8.280 nan 0.000 0.459 61 K N 1.831 122.399 120.400 0.280 0.000 2.244 61 K HA 0.793 5.113 4.320 -0.000 0.000 0.260 61 K C -1.877 174.844 176.600 0.201 0.000 0.951 61 K CA -0.588 55.806 56.287 0.180 0.000 0.826 61 K CB 1.301 33.859 32.500 0.097 0.000 1.108 61 K HN 0.540 nan 8.250 nan 0.000 0.433 62 V N 4.561 124.591 119.914 0.193 0.000 2.448 62 V HA 0.389 4.508 4.120 -0.000 0.000 0.295 62 V C -0.768 175.391 176.094 0.108 0.000 1.025 62 V CA -0.851 61.557 62.300 0.180 0.000 0.859 62 V CB 1.629 33.625 31.823 0.289 0.000 0.988 62 V HN 0.772 nan 8.190 nan 0.000 0.431 63 K N 3.318 123.762 120.400 0.073 0.000 2.259 63 K HA 0.783 5.102 4.320 -0.000 0.000 0.252 63 K C -1.414 175.197 176.600 0.017 0.000 0.936 63 K CA -0.812 55.497 56.287 0.037 0.000 0.810 63 K CB 2.727 35.241 32.500 0.022 0.000 1.143 63 K HN 0.396 nan 8.250 nan 0.000 0.427 64 V N 2.444 122.355 119.914 -0.006 0.000 2.325 64 V HA 0.411 4.530 4.120 -0.000 0.000 0.280 64 V C 0.234 176.288 176.094 -0.066 0.000 1.016 64 V CA -0.447 61.823 62.300 -0.050 0.000 0.818 64 V CB 0.903 32.678 31.823 -0.081 0.000 1.019 64 V HN 1.066 nan 8.190 nan 0.000 0.434 65 G N 2.712 111.457 108.800 -0.091 0.000 3.392 65 G HA2 0.565 4.525 3.960 -0.000 0.000 0.185 65 G HA3 0.565 4.525 3.960 -0.000 0.000 0.185 65 G C 1.131 175.994 174.900 -0.062 0.000 1.206 65 G CA 0.400 45.447 45.100 -0.088 0.000 0.776 65 G HN 0.647 nan 8.290 nan 0.000 0.697 66 A N -1.096 121.685 122.820 -0.065 0.000 1.940 66 A HA 0.290 4.609 4.320 -0.000 0.000 0.219 66 A C 0.893 178.446 177.584 -0.053 0.000 1.176 66 A CA 1.438 53.447 52.037 -0.046 0.000 0.631 66 A CB -0.571 18.403 19.000 -0.044 0.000 0.814 66 A HN 0.576 nan 8.150 nan 0.000 0.446 67 V N -0.252 119.616 119.914 -0.077 0.000 2.459 67 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 67 V C 0.536 176.574 176.094 -0.093 0.000 1.029 67 V CA -0.862 61.389 62.300 -0.081 0.000 0.874 67 V CB 1.044 32.810 31.823 -0.096 0.000 0.985 67 V HN 0.530 nan 8.190 nan 0.000 0.438 68 A N 3.917 126.693 122.820 -0.072 0.000 2.566 68 A HA 0.098 4.417 4.320 -0.000 0.000 0.245 68 A C 0.319 177.846 177.584 -0.094 0.000 1.056 68 A CA 0.294 52.294 52.037 -0.062 0.000 0.757 68 A CB -0.403 18.569 19.000 -0.046 0.000 0.979 68 A HN 0.944 nan 8.150 nan 0.000 0.508 69 H N 3.254 122.209 119.070 -0.191 0.000 2.551 69 H HA 0.313 4.869 4.556 -0.000 0.000 0.358 69 H C -2.415 172.782 175.328 -0.219 0.000 1.151 69 H CA -1.590 54.295 56.048 -0.270 0.000 1.374 69 H CB 0.819 30.380 29.762 -0.336 0.000 1.473 69 H HN 0.355 nan 8.280 nan 0.000 0.574 70 P HA 0.011 nan 4.420 nan 0.000 0.268 70 P C -0.128 177.159 177.300 -0.022 0.000 1.208 70 P CA 0.165 63.071 63.100 -0.325 0.000 0.777 70 P CB 0.493 31.870 31.700 -0.537 0.000 0.875 71 M N 1.435 121.048 119.600 0.021 0.000 3.287 71 M HA 0.243 4.723 4.480 -0.000 0.000 0.336 71 M C -0.358 175.973 176.300 0.052 0.000 1.573 71 M CA -0.026 55.341 55.300 0.111 0.000 0.609 71 M CB 0.084 32.732 32.600 0.081 0.000 1.421 71 M HN 0.337 nan 8.290 nan 0.000 0.476 72 E N 0.155 120.405 120.200 0.083 0.000 2.232 72 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 72 E C 0.649 177.272 176.600 0.040 0.000 1.001 72 E CA -0.697 55.733 56.400 0.050 0.000 0.870 72 E CB 1.628 31.377 29.700 0.083 0.000 1.175 72 E HN 0.141 nan 8.360 nan 0.000 0.407 73 E N 1.026 121.216 120.200 -0.016 0.000 2.130 73 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 73 E C 0.964 177.636 176.600 0.119 0.000 0.998 73 E CA 1.338 57.711 56.400 -0.045 0.000 0.806 73 E CB 0.097 29.784 29.700 -0.021 0.000 0.738 73 E HN 0.267 nan 8.360 nan 0.000 0.459 74 K N -0.285 120.222 120.400 0.179 0.000 2.358 74 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 74 K C 0.214 177.009 176.600 0.325 0.000 1.025 74 K CA 0.055 56.473 56.287 0.219 0.000 1.104 74 K CB 0.510 33.087 32.500 0.129 0.000 0.855 74 K HN 0.255 nan 8.250 nan 0.000 0.531 75 H N -0.050 119.186 119.070 0.276 0.000 3.287 75 H HA 0.190 4.745 4.556 -0.000 0.000 0.329 75 H C -1.729 173.847 175.328 0.413 0.000 1.130 75 H CA -0.725 55.482 56.048 0.265 0.000 1.593 75 H CB 0.669 30.530 29.762 0.165 0.000 1.916 75 H HN -0.013 nan 8.280 nan 0.000 0.503 76 Y N 2.680 123.101 120.300 0.201 0.000 2.689 76 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 76 Y C -1.949 173.952 175.900 0.001 0.000 1.208 76 Y CA -1.694 56.459 58.100 0.088 0.000 1.055 76 Y CB 0.629 39.131 38.460 0.071 0.000 1.304 76 Y HN 0.176 nan 8.280 nan 0.000 0.455 77 I N 3.236 123.752 120.570 -0.091 0.000 2.337 77 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 77 I C 0.839 176.861 176.117 -0.157 0.000 1.046 77 I CA 0.049 61.190 61.300 -0.265 0.000 1.324 77 I CB 1.005 38.891 38.000 -0.189 0.000 1.409 77 I HN 0.871 nan 8.210 nan 0.000 0.494 78 Q N 5.096 124.671 119.800 -0.376 0.000 2.172 78 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 78 Q C -0.590 175.616 176.000 0.342 0.000 0.964 78 Q CA 1.262 57.018 55.803 -0.079 0.000 0.855 78 Q CB 0.261 28.864 28.738 -0.225 0.000 0.918 78 Q HN 0.791 nan 8.270 nan 0.000 0.444 79 W N -1.479 119.924 121.300 0.172 0.000 3.161 79 W HA 0.610 5.270 4.660 -0.000 0.000 0.314 79 W C -2.008 174.565 176.519 0.091 0.000 1.245 79 W CA -0.954 56.445 57.345 0.090 0.000 1.191 79 W CB 0.343 29.749 29.460 -0.090 0.000 1.392 79 W HN -0.298 nan 8.180 nan 0.000 0.568 80 I N 2.109 122.908 120.570 0.382 0.000 2.545 80 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 80 I C -0.390 175.991 176.117 0.440 0.000 1.040 80 I CA -1.054 60.464 61.300 0.364 0.000 1.068 80 I CB 2.132 40.325 38.000 0.323 0.000 1.251 80 I HN 0.509 nan 8.210 nan 0.000 0.424 81 E N 4.956 125.336 120.200 0.299 0.000 2.312 81 E HA 0.600 4.949 4.350 -0.000 0.000 0.267 81 E C -1.568 174.887 176.600 -0.242 0.000 0.894 81 E CA -1.000 55.435 56.400 0.060 0.000 0.773 81 E CB 3.400 33.150 29.700 0.083 0.000 1.241 81 E HN 0.214 nan 8.360 nan 0.000 0.432 82 L N 2.882 123.726 121.223 -0.632 0.000 2.349 82 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 82 L C -1.691 174.913 176.870 -0.444 0.000 0.996 82 L CA -0.318 54.126 54.840 -0.660 0.000 0.825 82 L CB 1.043 42.423 42.059 -1.132 0.000 1.243 82 L HN 0.457 nan 8.230 nan 0.000 0.412 83 L N 4.680 125.722 121.223 -0.302 0.000 2.334 83 L HA 0.940 5.279 4.340 -0.000 0.000 0.276 83 L C -0.081 176.649 176.870 -0.233 0.000 1.014 83 L CA -0.546 54.155 54.840 -0.233 0.000 0.815 83 L CB 1.732 43.708 42.059 -0.139 0.000 1.268 83 L HN 0.786 nan 8.230 nan 0.000 0.428 84 A N 0.970 123.662 122.820 -0.213 0.000 2.437 84 A HA 0.411 4.731 4.320 -0.000 0.000 0.288 84 A C 0.507 178.023 177.584 -0.113 0.000 1.201 84 A CA -0.383 51.552 52.037 -0.169 0.000 0.795 84 A CB 0.939 19.822 19.000 -0.195 0.000 1.359 84 A HN 0.832 nan 8.150 nan 0.000 0.435 85 D N -0.030 120.321 120.400 -0.082 0.000 2.149 85 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 85 D C -0.246 176.025 176.300 -0.048 0.000 1.001 85 D CA 2.048 56.015 54.000 -0.056 0.000 0.849 85 D CB -0.146 40.630 40.800 -0.040 0.000 0.939 85 D HN 0.481 nan 8.370 nan 0.000 0.449 86 D N -0.267 120.102 120.400 -0.053 0.000 2.620 86 D HA 0.237 4.877 4.640 -0.000 0.000 0.260 86 D C -0.153 176.124 176.300 -0.037 0.000 1.367 86 D CA -0.268 53.711 54.000 -0.034 0.000 0.805 86 D CB 0.820 41.610 40.800 -0.016 0.000 1.096 86 D HN 0.265 nan 8.370 nan 0.000 0.488 87 K N 0.221 120.570 120.400 -0.085 0.000 2.469 87 K HA 0.614 4.934 4.320 -0.000 0.000 0.254 87 K C -1.318 175.199 176.600 -0.139 0.000 0.939 87 K CA -0.710 55.515 56.287 -0.104 0.000 0.812 87 K CB 3.112 35.459 32.500 -0.255 0.000 1.301 87 K HN -0.033 nan 8.250 nan 0.000 0.433 88 C N 3.226 122.509 119.300 -0.028 0.000 2.660 88 C HA 0.472 4.931 4.460 -0.000 0.000 0.336 88 C C -1.493 173.601 174.990 0.172 0.000 1.058 88 C CA -0.595 58.411 59.018 -0.020 0.000 1.368 88 C CB -0.495 27.241 27.740 -0.007 0.000 1.884 88 C HN 0.679 nan 8.230 nan 0.000 0.454 89 Y N 3.717 123.932 120.300 -0.143 0.000 2.341 89 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 89 Y C 0.900 176.768 175.900 -0.054 0.000 0.997 89 Y CA -0.546 57.511 58.100 -0.073 0.000 1.149 89 Y CB 1.581 40.001 38.460 -0.067 0.000 1.171 89 Y HN 0.572 nan 8.280 nan 0.000 0.494 90 T N 4.008 118.642 114.554 0.134 0.000 2.779 90 T HA 0.328 4.677 4.350 -0.000 0.000 0.280 90 T C -0.501 174.178 174.700 -0.034 0.000 0.987 90 T CA -0.790 61.281 62.100 -0.048 0.000 0.966 90 T CB 1.312 69.948 68.868 -0.385 0.000 0.933 90 T HN 0.375 nan 8.240 nan 0.000 0.442 91 Q N 3.075 122.919 119.800 0.072 0.000 2.381 91 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 91 Q C -1.555 174.463 176.000 0.031 0.000 1.030 91 Q CA -0.536 55.305 55.803 0.064 0.000 0.772 91 Q CB 0.168 28.948 28.738 0.071 0.000 1.232 91 Q HN 0.507 nan 8.270 nan 0.000 0.476 92 F N 3.276 123.362 119.950 0.227 0.000 2.389 92 F HA 0.468 4.995 4.527 -0.000 0.000 0.337 92 F C 0.139 176.074 175.800 0.224 0.000 1.112 92 F CA -0.217 57.950 58.000 0.279 0.000 1.192 92 F CB 0.634 39.760 39.000 0.212 0.000 1.185 92 F HN 0.419 nan 8.300 nan 0.000 0.552 93 L N 1.641 123.139 121.223 0.459 0.000 2.257 93 L HA 0.651 4.991 4.340 -0.000 0.000 0.257 93 L C -0.851 176.220 176.870 0.335 0.000 1.033 93 L CA -1.175 53.856 54.840 0.317 0.000 0.835 93 L CB 2.415 44.631 42.059 0.262 0.000 1.398 93 L HN 0.502 nan 8.230 nan 0.000 0.429 94 K N 0.176 120.696 120.400 0.199 0.000 2.482 94 K HA 0.511 4.831 4.320 -0.000 0.000 0.257 94 K C -2.727 173.825 176.600 -0.080 0.000 0.969 94 K CA -1.883 54.434 56.287 0.049 0.000 0.842 94 K CB 1.918 34.428 32.500 0.017 0.000 1.359 94 K HN 0.150 nan 8.250 nan 0.000 0.441 95 P HA -0.061 nan 4.420 nan 0.000 0.266 95 P C 0.607 177.844 177.300 -0.106 0.000 1.193 95 P CA 1.161 64.092 63.100 -0.281 0.000 0.770 95 P CB 0.478 31.939 31.700 -0.399 0.000 0.836 96 G N 0.639 109.409 108.800 -0.050 0.000 2.284 96 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.230 96 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.230 96 G C 0.257 175.155 174.900 -0.004 0.000 1.021 96 G CA -0.291 44.794 45.100 -0.026 0.000 0.619 96 G HN 0.567 nan 8.290 nan 0.000 0.510 97 Q N 0.704 120.510 119.800 0.010 0.000 2.396 97 Q HA 0.627 4.967 4.340 -0.000 0.000 0.221 97 Q C 0.577 176.595 176.000 0.029 0.000 1.025 97 Q CA 0.046 55.864 55.803 0.025 0.000 0.946 97 Q CB 1.099 29.864 28.738 0.045 0.000 1.224 97 Q HN 0.774 nan 8.270 nan 0.000 0.539 98 A N 2.204 125.039 122.820 0.024 0.000 2.354 98 A HA 0.341 4.661 4.320 -0.000 0.000 0.269 98 A C -2.099 175.504 177.584 0.032 0.000 1.109 98 A CA -1.404 50.645 52.037 0.020 0.000 0.800 98 A CB 0.023 19.028 19.000 0.009 0.000 1.045 98 A HN 0.466 nan 8.150 nan 0.000 0.489 99 P HA 0.144 nan 4.420 nan 0.000 0.237 99 P C -0.859 176.456 177.300 0.025 0.000 1.788 99 P CA 0.355 63.475 63.100 0.033 0.000 1.061 99 P CB -0.542 31.172 31.700 0.024 0.000 1.967 100 E N 1.236 121.454 120.200 0.029 0.000 2.430 100 E HA 0.812 5.161 4.350 -0.000 0.000 0.279 100 E C -1.868 174.730 176.600 -0.003 0.000 1.003 100 E CA -1.411 55.002 56.400 0.023 0.000 0.801 100 E CB 1.903 31.611 29.700 0.012 0.000 1.313 100 E HN 0.097 nan 8.360 nan 0.000 0.459 101 A N 0.891 123.690 122.820 -0.035 0.000 2.594 101 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 101 A C -1.504 175.902 177.584 -0.295 0.000 1.071 101 A CA -0.704 51.206 52.037 -0.211 0.000 0.685 101 A CB 2.006 20.829 19.000 -0.294 0.000 1.285 101 A HN 0.336 nan 8.150 nan 0.000 0.405 102 V N 1.204 120.855 119.914 -0.438 0.000 2.495 102 V HA 0.666 4.786 4.120 -0.000 0.000 0.298 102 V C -1.371 174.462 176.094 -0.435 0.000 1.031 102 V CA -0.259 61.879 62.300 -0.270 0.000 0.871 102 V CB 1.176 32.932 31.823 -0.112 0.000 0.988 102 V HN 0.676 nan 8.190 nan 0.000 0.432 103 F N 4.385 124.425 119.950 0.150 0.000 2.507 103 F HA 0.578 5.105 4.527 -0.000 0.000 0.328 103 F C -0.115 175.798 175.800 0.188 0.000 1.136 103 F CA -0.632 57.492 58.000 0.208 0.000 0.930 103 F CB 1.608 40.777 39.000 0.282 0.000 1.166 103 F HN 0.172 nan 8.300 nan 0.000 0.436 104 L N 5.575 126.995 121.223 0.328 0.000 2.260 104 L HA 0.638 4.977 4.340 -0.000 0.000 0.289 104 L C -0.382 176.668 176.870 0.300 0.000 1.057 104 L CA -0.318 54.652 54.840 0.216 0.000 0.811 104 L CB 1.225 43.360 42.059 0.128 0.000 1.184 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 I N 2.245 122.944 120.570 0.215 0.000 2.882 105 I HA 0.204 4.374 4.170 -0.000 0.000 0.298 105 I C -1.170 175.009 176.117 0.103 0.000 1.462 105 I CA -0.395 61.023 61.300 0.198 0.000 1.000 105 I CB 2.771 40.870 38.000 0.164 0.000 1.340 105 I HN 0.589 nan 8.210 nan 0.000 0.462 106 E N 5.996 126.244 120.200 0.081 0.000 2.167 106 E HA 0.626 4.976 4.350 -0.000 0.000 0.247 106 E C -0.956 175.677 176.600 0.055 0.000 0.961 106 E CA -0.406 56.025 56.400 0.053 0.000 0.797 106 E CB 1.340 31.065 29.700 0.042 0.000 1.182 106 E HN 0.528 nan 8.360 nan 0.000 0.437 107 A N 1.227 124.105 122.820 0.098 0.000 2.465 107 A HA 0.615 4.935 4.320 -0.000 0.000 0.292 107 A C 0.398 178.079 177.584 0.162 0.000 1.041 107 A CA -0.452 51.637 52.037 0.087 0.000 0.718 107 A CB 1.332 20.351 19.000 0.032 0.000 1.266 107 A HN 0.508 nan 8.150 nan 0.000 0.403 108 A N 1.530 124.408 122.820 0.097 0.000 1.930 108 A HA 0.252 4.572 4.320 -0.000 0.000 0.215 108 A C 1.134 178.767 177.584 0.081 0.000 1.176 108 A CA 1.699 53.803 52.037 0.112 0.000 0.632 108 A CB -0.136 18.899 19.000 0.058 0.000 0.819 108 A HN 0.644 nan 8.150 nan 0.000 0.445 109 K N 0.079 120.485 120.400 0.010 0.000 2.307 109 K HA 0.512 4.832 4.320 -0.000 0.000 0.263 109 K C -0.876 175.648 176.600 -0.126 0.000 0.973 109 K CA -0.329 55.926 56.287 -0.054 0.000 0.846 109 K CB 1.522 33.996 32.500 -0.043 0.000 1.100 109 K HN 0.354 nan 8.250 nan 0.000 0.438 110 V N 0.686 120.464 119.914 -0.227 0.000 3.078 110 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 110 V C -1.113 174.833 176.094 -0.247 0.000 1.138 110 V CA -0.960 61.164 62.300 -0.293 0.000 1.007 110 V CB 2.114 33.626 31.823 -0.519 0.000 1.045 110 V HN 0.310 nan 8.190 nan 0.000 0.432 111 V N 2.152 121.938 119.914 -0.214 0.000 2.487 111 V HA 0.868 4.988 4.120 -0.000 0.000 0.298 111 V C 0.429 176.428 176.094 -0.158 0.000 1.028 111 V CA 0.068 62.274 62.300 -0.156 0.000 0.860 111 V CB 1.510 33.264 31.823 -0.116 0.000 0.991 111 V HN 1.436 nan 8.190 nan 0.000 0.427 112 A N 6.212 128.965 122.820 -0.111 0.000 2.317 112 A HA 0.905 5.225 4.320 -0.000 0.000 0.327 112 A C -0.164 177.424 177.584 0.007 0.000 1.178 112 A CA -0.669 51.330 52.037 -0.064 0.000 0.817 112 A CB 0.929 19.916 19.000 -0.022 0.000 1.189 112 A HN 0.830 nan 8.150 nan 0.000 0.489 113 R N 0.779 121.318 120.500 0.066 0.000 2.854 113 R HA 0.653 4.992 4.340 -0.000 0.000 0.271 113 R C -1.248 175.195 176.300 0.239 0.000 0.994 113 R CA -0.718 55.469 56.100 0.146 0.000 0.945 113 R CB 2.204 32.621 30.300 0.196 0.000 1.194 113 R HN 0.919 nan 8.270 nan 0.000 0.476 114 E N 0.399 120.766 120.200 0.279 0.000 2.390 114 E HA 0.305 4.655 4.350 -0.000 0.000 0.277 114 E C -1.866 174.839 176.600 0.175 0.000 0.939 114 E CA -0.901 55.602 56.400 0.173 0.000 0.769 114 E CB 1.463 31.206 29.700 0.072 0.000 1.251 114 E HN 0.548 nan 8.360 nan 0.000 0.450 115 Y N 1.252 121.315 120.300 -0.394 0.000 2.338 115 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 115 Y C -1.307 174.280 175.900 -0.522 0.000 0.968 115 Y CA -1.328 56.460 58.100 -0.520 0.000 1.123 115 Y CB 1.515 39.253 38.460 -1.203 0.000 1.165 115 Y HN 1.018 nan 8.280 nan 0.000 0.452 116 C N 8.140 127.023 119.300 -0.694 0.000 2.307 116 C HA 0.235 4.695 4.460 -0.000 0.000 0.340 116 C C 1.461 176.088 174.990 -0.605 0.000 1.275 116 C CA -0.317 58.418 59.018 -0.471 0.000 1.811 116 C CB -0.506 27.192 27.740 -0.070 0.000 2.372 116 C HN 1.060 nan 8.230 nan 0.000 0.531 117 N N 5.084 123.561 118.700 -0.372 0.000 2.258 117 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 117 N C 1.089 176.501 175.510 -0.163 0.000 1.012 117 N CA 1.902 54.839 53.050 -0.187 0.000 0.870 117 N CB -0.095 38.295 38.487 -0.163 0.000 0.977 117 N HN 0.717 nan 8.380 nan 0.000 0.434 118 I N 0.277 120.732 120.570 -0.192 0.000 2.810 118 I HA -0.013 4.157 4.170 -0.000 0.000 0.262 118 I C 0.947 176.756 176.117 -0.514 0.000 1.131 118 I CA 0.735 61.807 61.300 -0.380 0.000 1.453 118 I CB -1.211 36.402 38.000 -0.645 0.000 1.161 118 I HN 0.125 nan 8.210 nan 0.000 0.444 119 H N 0.805 119.841 119.070 -0.058 0.000 2.517 119 H HA 0.461 5.017 4.556 -0.000 0.000 0.282 119 H C 1.217 176.513 175.328 -0.054 0.000 1.023 119 H CA 0.490 56.499 56.048 -0.064 0.000 1.169 119 H CB 0.017 29.663 29.762 -0.193 0.000 1.454 119 H HN 0.401 nan 8.280 nan 0.000 0.556 120 G N 0.338 108.957 108.800 -0.301 0.000 2.593 120 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 120 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 120 G C -0.663 174.032 174.900 -0.342 0.000 1.312 120 G CA -0.430 44.387 45.100 -0.471 0.000 0.896 120 G HN 0.585 nan 8.290 nan 0.000 0.574 121 H N -0.502 118.432 119.070 -0.226 0.000 2.580 121 H HA 0.510 5.065 4.556 -0.000 0.000 0.322 121 H C -0.621 174.510 175.328 -0.329 0.000 1.082 121 H CA -0.552 55.476 56.048 -0.033 0.000 1.383 121 H CB 0.532 30.346 29.762 0.086 0.000 1.450 121 H HN 0.468 nan 8.280 nan 0.000 0.505 122 W N 4.058 125.374 121.300 0.027 0.000 3.033 122 W HA 0.340 5.000 4.660 -0.000 0.000 0.336 122 W C -0.999 175.455 176.519 -0.108 0.000 1.173 122 W CA -0.786 56.520 57.345 -0.065 0.000 1.185 122 W CB 1.446 30.902 29.460 -0.007 0.000 1.425 122 W HN 0.538 nan 8.180 nan 0.000 0.536 123 K N 0.795 121.259 120.400 0.106 0.000 2.522 123 K HA 1.009 5.329 4.320 -0.000 0.000 0.275 123 K C -1.349 175.279 176.600 0.048 0.000 1.006 123 K CA -1.151 55.151 56.287 0.025 0.000 0.890 123 K CB 2.331 34.775 32.500 -0.094 0.000 1.475 123 K HN 0.614 nan 8.250 nan 0.000 0.441 124 A N 0.740 123.566 122.820 0.011 0.000 2.608 124 A HA 0.512 4.832 4.320 -0.000 0.000 0.292 124 A C -1.834 175.727 177.584 -0.038 0.000 1.066 124 A CA -0.843 51.196 52.037 0.002 0.000 0.676 124 A CB 1.534 20.546 19.000 0.021 0.000 1.277 124 A HN 0.896 nan 8.150 nan 0.000 0.413 125 E N 1.066 121.239 120.200 -0.045 0.000 2.299 125 E HA 0.580 4.930 4.350 -0.000 0.000 0.265 125 E C -0.622 175.933 176.600 -0.075 0.000 0.911 125 E CA -1.012 55.342 56.400 -0.076 0.000 0.789 125 E CB 1.538 31.197 29.700 -0.069 0.000 1.246 125 E HN 0.706 nan 8.360 nan 0.000 0.427 126 N N 0.000 118.632 118.700 -0.113 0.000 1.763 126 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 126 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 126 N CB 0.000 38.395 38.487 -0.154 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667