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 3bbf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.074 52.037 0.062 0.000 0.836 2 A CB 0.000 19.044 19.000 0.074 0.000 0.831 3 N N 0.267 119.001 118.700 0.056 0.000 2.519 3 N HA -0.031 4.709 4.740 -0.001 0.000 0.186 3 N C 0.815 176.330 175.510 0.008 0.000 1.062 3 N CA 1.101 54.162 53.050 0.018 0.000 0.910 3 N CB -0.139 38.232 38.487 -0.193 0.000 0.958 3 N HN 0.556 nan 8.380 nan 0.000 0.445 4 L N 0.474 121.704 121.223 0.011 0.000 2.741 4 L HA 0.175 4.514 4.340 -0.001 0.000 0.237 4 L C 0.523 177.414 176.870 0.034 0.000 1.178 4 L CA -0.213 54.631 54.840 0.006 0.000 0.973 4 L CB -0.044 42.001 42.059 -0.022 0.000 1.255 4 L HN 0.135 nan 8.230 nan 0.000 0.498 5 E N 1.714 121.951 120.200 0.062 0.000 2.415 5 E HA 0.144 4.493 4.350 -0.001 0.000 0.262 5 E C -0.355 176.281 176.600 0.061 0.000 1.038 5 E CA -0.062 56.375 56.400 0.062 0.000 0.921 5 E CB 0.618 30.363 29.700 0.076 0.000 0.950 5 E HN 0.194 nan 8.360 nan 0.000 0.438 6 R N 1.781 122.311 120.500 0.049 0.000 2.807 6 R HA 0.494 4.834 4.340 -0.001 0.000 0.276 6 R C -0.827 175.508 176.300 0.059 0.000 0.979 6 R CA -0.673 55.456 56.100 0.049 0.000 0.928 6 R CB 2.254 32.579 30.300 0.042 0.000 1.191 6 R HN 0.428 nan 8.270 nan 0.000 0.471 7 T N 0.593 115.187 114.554 0.067 0.000 2.906 7 T HA 0.534 4.883 4.350 -0.001 0.000 0.295 7 T C -1.700 173.103 174.700 0.170 0.000 1.075 7 T CA -0.616 61.545 62.100 0.102 0.000 1.005 7 T CB 0.706 69.595 68.868 0.036 0.000 1.136 7 T HN 0.357 nan 8.240 nan 0.000 0.498 8 F N 5.264 125.254 119.950 0.067 0.000 2.405 8 F HA 0.673 5.199 4.527 -0.001 0.000 0.355 8 F C -1.003 174.845 175.800 0.080 0.000 1.121 8 F CA -1.208 56.839 58.000 0.080 0.000 1.112 8 F CB 0.413 39.478 39.000 0.108 0.000 1.126 8 F HN 0.280 nan 8.300 nan 0.000 0.481 9 I N 5.886 126.058 120.570 -0.663 0.000 2.465 9 I HA 0.566 4.735 4.170 -0.001 0.000 0.291 9 I C -0.445 175.156 176.117 -0.860 0.000 1.014 9 I CA -0.908 60.045 61.300 -0.578 0.000 1.093 9 I CB 1.076 38.812 38.000 -0.441 0.000 1.267 9 I HN 0.722 nan 8.210 nan 0.000 0.431 10 A N 7.377 129.811 122.820 -0.644 0.000 2.356 10 A HA 0.783 5.103 4.320 -0.001 0.000 0.310 10 A C -0.564 176.903 177.584 -0.196 0.000 1.075 10 A CA -0.537 51.183 52.037 -0.529 0.000 0.746 10 A CB 1.003 19.593 19.000 -0.684 0.000 1.221 10 A HN 0.613 nan 8.150 nan 0.000 0.443 11 I N 2.829 123.331 120.570 -0.114 0.000 2.337 11 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 11 I C 0.509 176.619 176.117 -0.011 0.000 1.046 11 I CA -0.154 61.137 61.300 -0.014 0.000 1.324 11 I CB 0.933 38.953 38.000 0.033 0.000 1.409 11 I HN 0.640 nan 8.210 nan 0.000 0.494 12 K N 7.327 127.737 120.400 0.017 0.000 2.149 12 K HA 0.161 4.481 4.320 -0.001 0.000 0.245 12 K C -1.566 175.031 176.600 -0.006 0.000 1.024 12 K CA -1.184 55.093 56.287 -0.017 0.000 0.899 12 K CB 0.295 32.827 32.500 0.053 0.000 1.038 12 K HN 0.240 nan 8.250 nan 0.000 0.496 13 P HA -0.208 nan 4.420 nan 0.000 0.218 13 P C 0.452 177.809 177.300 0.094 0.000 1.148 13 P CA 1.308 64.402 63.100 -0.010 0.000 0.822 13 P CB 0.058 31.717 31.700 -0.069 0.000 0.784 14 D N -0.631 119.886 120.400 0.194 0.000 2.123 14 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 14 D C 2.195 178.561 176.300 0.110 0.000 0.992 14 D CA 1.824 55.934 54.000 0.183 0.000 0.833 14 D CB -1.574 39.367 40.800 0.233 0.000 0.954 14 D HN 0.158 nan 8.370 nan 0.000 0.455 15 G N 0.783 109.644 108.800 0.101 0.000 2.418 15 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 15 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 15 G C 1.935 176.861 174.900 0.043 0.000 1.158 15 G CA 1.158 46.290 45.100 0.054 0.000 0.771 15 G HN 0.310 nan 8.290 nan 0.000 0.545 16 V N 0.460 120.420 119.914 0.077 0.000 2.307 16 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 16 V C 2.935 179.075 176.094 0.077 0.000 1.045 16 V CA 1.802 64.165 62.300 0.105 0.000 1.024 16 V CB -0.380 31.555 31.823 0.187 0.000 0.651 16 V HN 0.319 nan 8.190 nan 0.000 0.449 17 Q N -0.110 119.734 119.800 0.074 0.000 2.224 17 Q HA -0.081 4.259 4.340 -0.001 0.000 0.203 17 Q C 2.154 178.175 176.000 0.036 0.000 0.970 17 Q CA 1.035 56.874 55.803 0.060 0.000 0.865 17 Q CB -0.166 28.612 28.738 0.066 0.000 0.922 17 Q HN 0.591 nan 8.270 nan 0.000 0.445 18 R N -0.384 120.130 120.500 0.023 0.000 2.334 18 R HA 0.126 4.466 4.340 -0.001 0.000 0.220 18 R C 0.620 176.895 176.300 -0.042 0.000 0.917 18 R CA 0.446 56.544 56.100 -0.004 0.000 1.073 18 R CB 0.315 30.613 30.300 -0.004 0.000 1.056 18 R HN 0.259 nan 8.270 nan 0.000 0.506 19 G N 1.422 110.203 108.800 -0.032 0.000 2.272 19 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.280 19 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.280 19 G C 0.268 175.108 174.900 -0.099 0.000 1.067 19 G CA -0.157 44.914 45.100 -0.047 0.000 0.902 19 G HN 0.338 nan 8.290 nan 0.000 0.500 20 L N -0.468 120.683 121.223 -0.120 0.000 2.808 20 L HA 0.159 4.499 4.340 -0.001 0.000 0.246 20 L C 2.383 179.196 176.870 -0.096 0.000 1.153 20 L CA -0.215 54.502 54.840 -0.204 0.000 0.956 20 L CB 0.415 42.290 42.059 -0.307 0.000 1.270 20 L HN 0.234 nan 8.230 nan 0.000 0.528 21 V N 0.514 120.407 119.914 -0.037 0.000 2.261 21 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 21 V C 2.599 178.708 176.094 0.025 0.000 1.047 21 V CA 2.338 64.643 62.300 0.010 0.000 1.015 21 V CB -0.950 30.878 31.823 0.009 0.000 0.642 21 V HN 0.584 nan 8.190 nan 0.000 0.446 22 G N -0.373 108.430 108.800 0.006 0.000 2.418 22 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 22 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 22 G C 1.493 176.419 174.900 0.044 0.000 1.158 22 G CA 1.120 46.237 45.100 0.029 0.000 0.771 22 G HN 0.538 nan 8.290 nan 0.000 0.545 23 E N 0.834 121.037 120.200 0.006 0.000 2.038 23 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 23 E C 2.419 179.070 176.600 0.085 0.000 1.000 23 E CA 1.122 57.538 56.400 0.025 0.000 0.803 23 E CB -0.458 29.195 29.700 -0.079 0.000 0.750 23 E HN 0.507 nan 8.360 nan 0.000 0.448 24 I N 0.175 120.794 120.570 0.082 0.000 2.179 24 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 24 I C 2.430 178.686 176.117 0.231 0.000 1.088 24 I CA 1.140 62.541 61.300 0.167 0.000 1.357 24 I CB -0.297 37.790 38.000 0.146 0.000 1.051 24 I HN 0.164 nan 8.210 nan 0.000 0.409 25 I N 0.634 121.328 120.570 0.207 0.000 2.208 25 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 25 I C 2.651 178.913 176.117 0.242 0.000 1.097 25 I CA 1.442 62.918 61.300 0.293 0.000 1.363 25 I CB -0.437 37.736 38.000 0.288 0.000 1.051 25 I HN 0.233 nan 8.210 nan 0.000 0.413 26 K N 1.246 121.742 120.400 0.161 0.000 2.063 26 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 26 K C 2.291 178.926 176.600 0.057 0.000 1.048 26 K CA 1.505 57.860 56.287 0.112 0.000 0.928 26 K CB -0.034 32.514 32.500 0.080 0.000 0.713 26 K HN 0.238 nan 8.250 nan 0.000 0.442 27 R N -0.704 119.814 120.500 0.030 0.000 2.096 27 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 27 R C 2.258 178.405 176.300 -0.255 0.000 1.127 27 R CA 1.658 57.697 56.100 -0.102 0.000 0.968 27 R CB -0.287 29.938 30.300 -0.125 0.000 0.861 27 R HN 0.197 nan 8.270 nan 0.000 0.440 28 F N 0.956 120.741 119.950 -0.275 0.000 2.163 28 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 28 F C 2.335 177.955 175.800 -0.300 0.000 1.094 28 F CA 1.224 58.899 58.000 -0.541 0.000 1.290 28 F CB -0.142 37.891 39.000 -1.611 0.000 1.017 28 F HN 0.010 nan 8.300 nan 0.000 0.483 29 E N 0.113 120.350 120.200 0.063 0.000 2.058 29 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 29 E C 2.200 178.856 176.600 0.093 0.000 0.997 29 E CA 1.605 58.140 56.400 0.226 0.000 0.801 29 E CB -0.381 29.476 29.700 0.262 0.000 0.746 29 E HN 0.586 nan 8.360 nan 0.000 0.450 30 Q N 0.903 120.711 119.800 0.013 0.000 2.297 30 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 30 Q C 1.840 177.776 176.000 -0.108 0.000 0.962 30 Q CA 1.118 56.903 55.803 -0.031 0.000 0.879 30 Q CB -0.068 28.648 28.738 -0.037 0.000 0.947 30 Q HN -0.074 nan 8.270 nan 0.000 0.462 31 K N 0.758 121.047 120.400 -0.185 0.000 2.283 31 K HA -0.018 4.302 4.320 -0.001 0.000 0.202 31 K C 1.054 177.395 176.600 -0.433 0.000 1.048 31 K CA 1.471 57.552 56.287 -0.344 0.000 0.948 31 K CB -0.232 31.988 32.500 -0.467 0.000 0.742 31 K HN 0.488 nan 8.250 nan 0.000 0.458 32 G N -1.433 107.212 108.800 -0.259 0.000 2.184 32 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.206 32 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.206 32 G C -0.203 174.685 174.900 -0.020 0.000 0.995 32 G CA -0.153 44.855 45.100 -0.154 0.000 0.651 32 G HN 0.121 nan 8.290 nan 0.000 0.511 33 F N 1.105 121.187 119.950 0.220 0.000 2.418 33 F HA 0.583 5.110 4.527 -0.000 0.000 0.341 33 F C 1.166 177.289 175.800 0.538 0.000 1.120 33 F CA -0.722 57.505 58.000 0.379 0.000 1.232 33 F CB 0.708 39.962 39.000 0.423 0.000 1.175 33 F HN 0.112 nan 8.300 nan 0.000 0.569 34 R N 2.947 123.829 120.500 0.636 0.000 2.221 34 R HA 0.416 4.756 4.340 -0.001 0.000 0.327 34 R C -1.044 175.365 176.300 0.182 0.000 1.033 34 R CA -0.969 55.339 56.100 0.348 0.000 0.887 34 R CB 0.560 30.904 30.300 0.074 0.000 1.057 34 R HN 0.625 nan 8.270 nan 0.000 0.455 35 L N 6.113 127.273 121.223 -0.105 0.000 2.433 35 L HA 0.051 4.391 4.340 -0.001 0.000 0.275 35 L C 0.212 176.927 176.870 -0.259 0.000 1.128 35 L CA 0.555 54.947 54.840 -0.747 0.000 0.875 35 L CB 1.420 43.026 42.059 -0.753 0.000 1.171 35 L HN 0.653 nan 8.230 nan 0.000 0.463 36 V N 4.589 124.293 119.914 -0.350 0.000 2.949 36 V HA 0.464 4.583 4.120 -0.001 0.000 0.245 36 V C 0.749 176.698 176.094 -0.242 0.000 1.086 36 V CA 0.793 62.983 62.300 -0.184 0.000 1.097 36 V CB -0.423 31.290 31.823 -0.184 0.000 0.762 36 V HN 0.907 nan 8.190 nan 0.000 0.470 37 A N 0.113 122.685 122.820 -0.413 0.000 2.566 37 A HA 0.830 5.149 4.320 -0.001 0.000 0.297 37 A C -1.164 176.213 177.584 -0.346 0.000 1.059 37 A CA -0.319 51.444 52.037 -0.456 0.000 0.691 37 A CB 1.980 20.369 19.000 -1.019 0.000 1.282 37 A HN 0.163 nan 8.150 nan 0.000 0.401 38 M N 2.336 121.910 119.600 -0.043 0.000 2.365 38 M HA 0.578 5.058 4.480 -0.001 0.000 0.288 38 M C -1.618 174.844 176.300 0.271 0.000 1.152 38 M CA -0.294 55.084 55.300 0.130 0.000 0.948 38 M CB 1.941 34.534 32.600 -0.011 0.000 1.729 38 M HN 0.925 nan 8.290 nan 0.000 0.487 39 K N 2.362 122.960 120.400 0.330 0.000 2.548 39 K HA 0.665 4.985 4.320 -0.001 0.000 0.282 39 K C -2.211 174.556 176.600 0.278 0.000 1.006 39 K CA -0.844 55.597 56.287 0.256 0.000 0.892 39 K CB 2.222 34.849 32.500 0.212 0.000 1.499 39 K HN 0.521 nan 8.250 nan 0.000 0.433 40 F N 2.503 122.488 119.950 0.058 0.000 2.536 40 F HA 0.625 5.152 4.527 -0.000 0.000 0.322 40 F C -1.555 174.264 175.800 0.032 0.000 1.144 40 F CA -0.632 57.393 58.000 0.043 0.000 0.924 40 F CB 1.380 40.398 39.000 0.030 0.000 1.181 40 F HN 0.664 nan 8.300 nan 0.000 0.438 41 L N 3.289 124.315 121.223 -0.327 0.000 2.671 41 L HA 0.609 4.948 4.340 -0.001 0.000 0.259 41 L C -1.618 175.059 176.870 -0.322 0.000 1.021 41 L CA -1.257 53.412 54.840 -0.285 0.000 0.871 41 L CB 2.025 44.012 42.059 -0.119 0.000 1.472 41 L HN 0.653 nan 8.230 nan 0.000 0.410 42 R N 1.959 122.312 120.500 -0.246 0.000 2.220 42 R HA 0.674 5.014 4.340 -0.001 0.000 0.340 42 R C -0.263 175.955 176.300 -0.136 0.000 1.076 42 R CA 0.050 56.044 56.100 -0.176 0.000 0.920 42 R CB 1.022 31.235 30.300 -0.146 0.000 1.062 42 R HN 0.886 nan 8.270 nan 0.000 0.469 43 A N 3.585 126.354 122.820 -0.086 0.000 2.440 43 A HA 0.187 4.506 4.320 -0.001 0.000 0.251 43 A C 0.286 177.810 177.584 -0.101 0.000 1.089 43 A CA -0.235 51.737 52.037 -0.109 0.000 0.779 43 A CB 0.434 19.446 19.000 0.021 0.000 1.022 43 A HN 0.903 nan 8.150 nan 0.000 0.492 44 S N 1.897 117.517 115.700 -0.134 0.000 2.593 44 S HA 0.126 4.595 4.470 -0.001 0.000 0.269 44 S C 0.768 175.342 174.600 -0.043 0.000 1.334 44 S CA 0.095 58.244 58.200 -0.085 0.000 1.015 44 S CB 0.659 63.801 63.200 -0.096 0.000 0.912 44 S HN 0.725 nan 8.310 nan 0.000 0.541 45 E N 0.795 120.973 120.200 -0.036 0.000 2.097 45 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 45 E C 1.796 178.391 176.600 -0.008 0.000 1.000 45 E CA 1.489 57.875 56.400 -0.024 0.000 0.804 45 E CB -0.090 29.596 29.700 -0.023 0.000 0.740 45 E HN 0.668 nan 8.360 nan 0.000 0.454 46 E N -0.002 120.194 120.200 -0.007 0.000 2.072 46 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 46 E C 1.960 178.556 176.600 -0.007 0.000 0.985 46 E CA 0.999 57.402 56.400 0.004 0.000 0.801 46 E CB -0.431 29.265 29.700 -0.007 0.000 0.750 46 E HN 0.364 nan 8.360 nan 0.000 0.452 47 H N 0.606 119.576 119.070 -0.167 0.000 2.352 47 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 47 H C 2.123 177.305 175.328 -0.243 0.000 1.097 47 H CA 1.523 57.396 56.048 -0.291 0.000 1.311 47 H CB -0.207 29.290 29.762 -0.442 0.000 1.377 47 H HN 0.033 nan 8.280 nan 0.000 0.504 48 L N -0.123 121.030 121.223 -0.116 0.000 2.156 48 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 48 L C 2.444 179.386 176.870 0.119 0.000 1.095 48 L CA 1.170 55.996 54.840 -0.023 0.000 0.770 48 L CB -0.254 41.834 42.059 0.048 0.000 0.914 48 L HN 0.217 nan 8.230 nan 0.000 0.439 49 K N -0.452 120.018 120.400 0.116 0.000 2.097 49 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 49 K C 2.247 178.986 176.600 0.231 0.000 1.049 49 K CA 1.020 57.489 56.287 0.303 0.000 0.933 49 K CB -0.056 32.604 32.500 0.266 0.000 0.717 49 K HN 0.248 nan 8.250 nan 0.000 0.442 50 Q N -0.077 119.750 119.800 0.046 0.000 2.079 50 Q HA -0.182 4.158 4.340 -0.001 0.000 0.200 50 Q C 2.054 178.025 176.000 -0.048 0.000 0.974 50 Q CA 1.582 57.366 55.803 -0.033 0.000 0.840 50 Q CB -0.555 28.105 28.738 -0.131 0.000 0.898 50 Q HN 0.501 nan 8.270 nan 0.000 0.430 51 H N -0.519 118.425 119.070 -0.210 0.000 2.319 51 H HA -0.173 4.383 4.556 -0.001 0.000 0.299 51 H C 0.427 175.666 175.328 -0.148 0.000 1.092 51 H CA 1.706 57.610 56.048 -0.241 0.000 1.302 51 H CB -0.008 29.559 29.762 -0.325 0.000 1.373 51 H HN 0.158 nan 8.280 nan 0.000 0.497 52 Y N -0.202 120.214 120.300 0.194 0.000 2.683 52 Y HA 0.149 4.698 4.550 -0.001 0.000 0.297 52 Y C 1.746 177.781 175.900 0.224 0.000 1.147 52 Y CA -0.333 57.916 58.100 0.248 0.000 1.274 52 Y CB -0.411 38.321 38.460 0.453 0.000 1.143 52 Y HN 0.313 nan 8.280 nan 0.000 0.527 53 I N 0.901 121.588 120.570 0.196 0.000 2.315 53 I HA -0.357 3.813 4.170 -0.001 0.000 0.251 53 I C 2.153 178.248 176.117 -0.037 0.000 1.125 53 I CA 2.076 63.405 61.300 0.047 0.000 1.392 53 I CB 0.029 38.032 38.000 0.005 0.000 1.065 53 I HN 0.334 nan 8.210 nan 0.000 0.424 54 D N 0.673 121.089 120.400 0.026 0.000 2.310 54 D HA -0.206 4.434 4.640 -0.001 0.000 0.212 54 D C 1.708 177.991 176.300 -0.028 0.000 0.965 54 D CA 1.041 55.043 54.000 0.003 0.000 0.879 54 D CB -0.335 40.494 40.800 0.048 0.000 0.921 54 D HN 0.451 nan 8.370 nan 0.000 0.510 55 L N 0.437 121.652 121.223 -0.015 0.000 2.667 55 L HA 0.133 4.473 4.340 -0.001 0.000 0.232 55 L C 2.364 178.966 176.870 -0.447 0.000 1.138 55 L CA -0.221 54.574 54.840 -0.075 0.000 0.921 55 L CB 0.009 42.170 42.059 0.170 0.000 1.180 55 L HN -0.011 nan 8.230 nan 0.000 0.487 56 K N -0.633 119.310 120.400 -0.761 0.000 2.211 56 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 56 K C 0.502 176.610 176.600 -0.819 0.000 1.047 56 K CA 1.559 56.948 56.287 -1.496 0.000 0.935 56 K CB -0.062 31.882 32.500 -0.927 0.000 0.728 56 K HN 0.197 nan 8.250 nan 0.000 0.452 57 D N 0.495 120.632 120.400 -0.438 0.000 2.350 57 D HA 0.033 4.673 4.640 -0.001 0.000 0.213 57 D C 0.092 176.257 176.300 -0.224 0.000 1.031 57 D CA 0.215 54.062 54.000 -0.255 0.000 0.861 57 D CB 0.206 40.903 40.800 -0.171 0.000 0.926 57 D HN 0.081 nan 8.370 nan 0.000 0.520 58 R N 1.216 121.524 120.500 -0.319 0.000 2.491 58 R HA 0.136 4.476 4.340 -0.001 0.000 0.283 58 R C -1.525 174.545 176.300 -0.383 0.000 1.072 58 R CA -1.523 54.316 56.100 -0.435 0.000 1.048 58 R CB -0.125 29.629 30.300 -0.909 0.000 0.983 58 R HN -0.065 nan 8.270 nan 0.000 0.450 59 P HA -0.137 nan 4.420 nan 0.000 0.219 59 P C 0.840 178.132 177.300 -0.014 0.000 1.146 59 P CA 1.276 64.335 63.100 -0.068 0.000 0.808 59 P CB -0.068 31.646 31.700 0.024 0.000 0.779 60 F N -3.680 116.319 119.950 0.082 0.000 2.789 60 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 60 F C 1.847 177.698 175.800 0.084 0.000 1.132 60 F CA -0.588 57.448 58.000 0.060 0.000 1.404 60 F CB -1.534 37.482 39.000 0.027 0.000 1.114 60 F HN -0.223 nan 8.300 nan 0.000 0.584 61 F N 3.385 123.159 119.950 -0.294 0.000 2.065 61 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 61 F C -0.666 175.145 175.800 0.019 0.000 1.112 61 F CA 1.604 59.523 58.000 -0.135 0.000 1.212 61 F CB -1.704 37.174 39.000 -0.203 0.000 0.975 61 F HN -0.086 nan 8.300 nan 0.000 0.476 62 P HA -0.099 nan 4.420 nan 0.000 0.215 62 P C 1.787 179.038 177.300 -0.082 0.000 1.157 62 P CA 2.282 65.328 63.100 -0.090 0.000 0.868 62 P CB -0.609 31.116 31.700 0.042 0.000 0.788 63 G N -0.196 108.610 108.800 0.011 0.000 2.422 63 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 63 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 63 G C 1.460 176.414 174.900 0.091 0.000 1.140 63 G CA 0.468 45.599 45.100 0.053 0.000 0.775 63 G HN 0.222 nan 8.290 nan 0.000 0.545 64 L N 0.987 122.259 121.223 0.083 0.000 1.994 64 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 64 L C 2.878 179.785 176.870 0.061 0.000 1.071 64 L CA 1.612 56.531 54.840 0.132 0.000 0.745 64 L CB -0.698 41.404 42.059 0.072 0.000 0.892 64 L HN 0.072 nan 8.230 nan 0.000 0.431 65 V N 0.275 120.104 119.914 -0.142 0.000 2.295 65 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 65 V C 2.722 178.791 176.094 -0.040 0.000 1.049 65 V CA 2.173 64.395 62.300 -0.129 0.000 1.024 65 V CB -0.904 30.713 31.823 -0.342 0.000 0.648 65 V HN 0.541 nan 8.190 nan 0.000 0.447 66 K N -0.301 120.088 120.400 -0.018 0.000 2.009 66 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 66 K C 2.364 179.011 176.600 0.077 0.000 1.049 66 K CA 2.318 58.619 56.287 0.024 0.000 0.929 66 K CB -0.450 32.070 32.500 0.033 0.000 0.714 66 K HN 0.578 nan 8.250 nan 0.000 0.440 67 Y N 0.924 121.224 120.300 -0.001 0.000 2.165 67 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 67 Y C 1.939 177.860 175.900 0.035 0.000 1.155 67 Y CA 1.583 59.693 58.100 0.017 0.000 1.164 67 Y CB -0.265 38.207 38.460 0.019 0.000 0.978 67 Y HN 0.020 nan 8.280 nan 0.000 0.513 68 M N 0.781 120.198 119.600 -0.306 0.000 2.476 68 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 68 M C 1.623 177.826 176.300 -0.163 0.000 1.079 68 M CA 1.092 56.168 55.300 -0.374 0.000 1.104 68 M CB -1.061 31.477 32.600 -0.104 0.000 1.409 68 M HN 0.574 nan 8.290 nan 0.000 0.467 69 N N 0.214 118.861 118.700 -0.089 0.000 2.280 69 N HA -0.034 4.706 4.740 -0.001 0.000 0.192 69 N C 1.152 176.632 175.510 -0.049 0.000 1.109 69 N CA 0.541 53.556 53.050 -0.058 0.000 0.855 69 N CB 0.460 38.924 38.487 -0.038 0.000 0.974 69 N HN 0.260 nan 8.380 nan 0.000 0.482 70 S N -1.080 114.597 115.700 -0.038 0.000 2.562 70 S HA 0.265 4.735 4.470 -0.001 0.000 0.221 70 S C 0.824 175.420 174.600 -0.006 0.000 0.975 70 S CA 0.197 58.400 58.200 0.005 0.000 0.918 70 S CB 0.322 63.563 63.200 0.069 0.000 0.772 70 S HN 0.311 nan 8.310 nan 0.000 0.531 71 G N 0.989 109.763 108.800 -0.043 0.000 2.623 71 G HA2 0.558 4.517 3.960 -0.001 0.000 0.290 71 G HA3 0.558 4.517 3.960 -0.001 0.000 0.290 71 G C -3.523 171.306 174.900 -0.118 0.000 1.437 71 G CA -1.305 43.764 45.100 -0.050 0.000 0.798 71 G HN 0.047 nan 8.290 nan 0.000 0.488 72 P HA 0.387 nan 4.420 nan 0.000 0.272 72 P C 0.139 177.271 177.300 -0.280 0.000 1.223 72 P CA -0.107 62.752 63.100 -0.400 0.000 0.784 72 P CB 1.471 32.621 31.700 -0.918 0.000 0.923 73 V N -0.570 119.184 119.914 -0.266 0.000 2.919 73 V HA 0.559 4.678 4.120 -0.001 0.000 0.316 73 V C -0.304 175.784 176.094 -0.010 0.000 1.077 73 V CA -1.026 61.216 62.300 -0.097 0.000 0.977 73 V CB 1.909 33.699 31.823 -0.055 0.000 1.039 73 V HN 0.217 nan 8.190 nan 0.000 0.441 74 V N 2.729 122.706 119.914 0.106 0.000 2.333 74 V HA 0.747 4.867 4.120 -0.001 0.000 0.274 74 V C 0.679 176.774 176.094 0.001 0.000 1.028 74 V CA 0.108 62.513 62.300 0.175 0.000 0.851 74 V CB 0.732 32.669 31.823 0.189 0.000 1.000 74 V HN 1.297 nan 8.190 nan 0.000 0.456 75 A N 7.061 129.907 122.820 0.044 0.000 2.301 75 A HA 0.948 5.268 4.320 -0.001 0.000 0.312 75 A C -0.399 177.327 177.584 0.236 0.000 1.182 75 A CA -0.435 51.599 52.037 -0.004 0.000 0.826 75 A CB 0.752 19.815 19.000 0.104 0.000 1.134 75 A HN 0.826 nan 8.150 nan 0.000 0.501 76 M N 1.832 121.470 119.600 0.063 0.000 2.520 76 M HA 0.435 4.915 4.480 -0.001 0.000 0.283 76 M C -1.407 174.841 176.300 -0.087 0.000 1.237 76 M CA -0.573 54.714 55.300 -0.021 0.000 0.885 76 M CB 2.664 35.197 32.600 -0.112 0.000 1.727 76 M HN 0.318 nan 8.290 nan 0.000 0.468 77 V N 1.137 120.842 119.914 -0.349 0.000 2.448 77 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 77 V C -1.586 174.266 176.094 -0.404 0.000 1.025 77 V CA -0.459 61.689 62.300 -0.254 0.000 0.859 77 V CB 1.504 33.138 31.823 -0.315 0.000 0.988 77 V HN 0.802 nan 8.190 nan 0.000 0.431 78 W N 2.127 123.345 121.300 -0.137 0.000 2.736 78 W HA 0.659 5.319 4.660 -0.001 0.000 0.335 78 W C 0.028 176.502 176.519 -0.075 0.000 1.059 78 W CA -0.405 56.880 57.345 -0.100 0.000 1.226 78 W CB 1.568 30.922 29.460 -0.178 0.000 1.416 78 W HN 0.524 nan 8.180 nan 0.000 0.505 79 E N 1.691 122.043 120.200 0.252 0.000 2.238 79 E HA 0.739 5.089 4.350 -0.001 0.000 0.267 79 E C -0.229 176.589 176.600 0.363 0.000 0.887 79 E CA -0.629 55.885 56.400 0.189 0.000 0.769 79 E CB 1.791 31.553 29.700 0.103 0.000 1.187 79 E HN 0.667 nan 8.360 nan 0.000 0.416 80 G N 2.185 111.182 108.800 0.329 0.000 2.325 80 G HA2 0.191 4.150 3.960 -0.001 0.000 0.297 80 G HA3 0.191 4.150 3.960 -0.001 0.000 0.297 80 G C -1.623 173.546 174.900 0.447 0.000 1.448 80 G CA -0.975 44.464 45.100 0.565 0.000 0.838 80 G HN 0.556 nan 8.290 nan 0.000 0.579 81 L N 0.831 122.367 121.223 0.522 0.000 2.578 81 L HA 0.275 4.615 4.340 -0.001 0.000 0.279 81 L C 1.122 178.188 176.870 0.327 0.000 1.227 81 L CA 1.224 56.287 54.840 0.371 0.000 0.900 81 L CB -0.638 41.667 42.059 0.412 0.000 1.144 81 L HN 0.805 nan 8.230 nan 0.000 0.496 82 N N 1.621 120.444 118.700 0.205 0.000 2.696 82 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 82 N C 1.008 176.598 175.510 0.134 0.000 1.090 82 N CA 0.762 53.903 53.050 0.151 0.000 0.716 82 N CB -0.918 37.647 38.487 0.131 0.000 1.020 82 N HN 0.527 nan 8.380 nan 0.000 0.548 83 V N -0.753 119.209 119.914 0.080 0.000 2.594 83 V HA -0.197 3.923 4.120 -0.001 0.000 0.253 83 V C 1.777 177.782 176.094 -0.148 0.000 1.069 83 V CA 2.011 64.166 62.300 -0.241 0.000 1.082 83 V CB -0.010 31.529 31.823 -0.474 0.000 0.680 83 V HN 0.368 nan 8.190 nan 0.000 0.469 84 V N 1.539 121.435 119.914 -0.029 0.000 2.244 84 V HA -0.258 3.862 4.120 -0.001 0.000 0.244 84 V C 2.540 178.641 176.094 0.011 0.000 1.042 84 V CA 2.602 64.902 62.300 0.001 0.000 1.006 84 V CB -0.844 30.997 31.823 0.030 0.000 0.641 84 V HN 0.774 nan 8.190 nan 0.000 0.446 85 K N -0.164 120.254 120.400 0.029 0.000 2.057 85 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 85 K C 2.029 178.650 176.600 0.035 0.000 1.050 85 K CA 1.975 58.282 56.287 0.032 0.000 0.935 85 K CB -0.874 31.649 32.500 0.039 0.000 0.715 85 K HN 0.371 nan 8.250 nan 0.000 0.439 86 T N 1.037 115.628 114.554 0.060 0.000 2.777 86 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 86 T C 2.042 176.771 174.700 0.049 0.000 1.040 86 T CA 1.462 63.615 62.100 0.089 0.000 1.141 86 T CB -0.618 68.389 68.868 0.231 0.000 0.868 86 T HN 0.601 nan 8.240 nan 0.000 0.444 87 G N 2.008 110.818 108.800 0.017 0.000 2.440 87 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 87 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 87 G C 1.787 176.708 174.900 0.035 0.000 1.154 87 G CA 0.388 45.512 45.100 0.039 0.000 0.767 87 G HN 0.310 nan 8.290 nan 0.000 0.552 88 R N 0.102 120.612 120.500 0.016 0.000 2.073 88 R HA -0.034 4.306 4.340 -0.001 0.000 0.234 88 R C 2.745 179.045 176.300 0.001 0.000 1.134 88 R CA 1.095 57.199 56.100 0.007 0.000 0.952 88 R CB -1.259 29.045 30.300 0.006 0.000 0.850 88 R HN 0.354 nan 8.270 nan 0.000 0.433 89 V N 1.744 121.656 119.914 -0.003 0.000 2.287 89 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 89 V C 2.523 178.594 176.094 -0.037 0.000 1.053 89 V CA 1.887 64.177 62.300 -0.016 0.000 1.027 89 V CB -0.479 31.336 31.823 -0.014 0.000 0.646 89 V HN 0.274 nan 8.190 nan 0.000 0.447 90 M N -0.841 118.722 119.600 -0.061 0.000 2.149 90 M HA -0.188 4.292 4.480 -0.001 0.000 0.261 90 M C 2.095 178.355 176.300 -0.067 0.000 1.064 90 M CA 1.856 57.086 55.300 -0.117 0.000 1.102 90 M CB -0.457 31.982 32.600 -0.269 0.000 1.369 90 M HN 0.286 nan 8.290 nan 0.000 0.408 91 L N -0.815 120.401 121.223 -0.012 0.000 2.056 91 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 91 L C 1.440 178.318 176.870 0.013 0.000 1.078 91 L CA 0.982 55.840 54.840 0.030 0.000 0.749 91 L CB -0.910 41.176 42.059 0.044 0.000 0.901 91 L HN 0.589 nan 8.230 nan 0.000 0.433 92 G N -0.618 108.179 108.800 -0.004 0.000 2.358 92 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.198 92 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.198 92 G C -0.945 173.954 174.900 -0.001 0.000 1.220 92 G CA -0.703 44.391 45.100 -0.009 0.000 1.187 92 G HN 0.039 nan 8.290 nan 0.000 0.544 93 E N -0.075 120.125 120.200 -0.000 0.000 2.232 93 E HA 0.551 4.900 4.350 -0.001 0.000 0.265 93 E C 1.464 178.070 176.600 0.010 0.000 1.001 93 E CA 0.022 56.424 56.400 0.004 0.000 0.870 93 E CB 0.984 30.684 29.700 -0.001 0.000 1.175 93 E HN 0.467 nan 8.360 nan 0.000 0.407 94 T N 0.799 115.361 114.554 0.013 0.000 2.665 94 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 94 T C 0.955 175.653 174.700 -0.003 0.000 1.035 94 T CA 1.279 63.388 62.100 0.015 0.000 1.151 94 T CB -0.191 68.685 68.868 0.012 0.000 0.862 94 T HN 0.243 nan 8.240 nan 0.000 0.438 95 N N 1.909 120.601 118.700 -0.014 0.000 2.411 95 N HA 0.133 4.872 4.740 -0.001 0.000 0.259 95 N C -2.144 173.358 175.510 -0.013 0.000 1.103 95 N CA -2.234 50.802 53.050 -0.024 0.000 0.954 95 N CB 1.533 40.004 38.487 -0.027 0.000 1.085 95 N HN -0.050 nan 8.380 nan 0.000 0.485 96 P HA -0.163 nan 4.420 nan 0.000 0.217 96 P C 0.676 177.968 177.300 -0.013 0.000 1.148 96 P CA 1.410 64.507 63.100 -0.004 0.000 0.834 96 P CB 0.186 31.888 31.700 0.004 0.000 0.783 97 A N -0.498 122.312 122.820 -0.016 0.000 2.019 97 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 97 A C 1.542 179.115 177.584 -0.017 0.000 1.164 97 A CA 1.846 53.873 52.037 -0.017 0.000 0.644 97 A CB -0.944 18.045 19.000 -0.018 0.000 0.805 97 A HN 0.121 nan 8.150 nan 0.000 0.449 98 D N -0.461 119.929 120.400 -0.016 0.000 2.363 98 D HA 0.157 4.796 4.640 -0.001 0.000 0.214 98 D C -0.221 176.069 176.300 -0.018 0.000 1.093 98 D CA 0.179 54.170 54.000 -0.015 0.000 0.837 98 D CB 0.365 41.158 40.800 -0.012 0.000 0.948 98 D HN 0.196 nan 8.370 nan 0.000 0.507 99 S N 1.470 117.158 115.700 -0.020 0.000 2.499 99 S HA 0.224 4.694 4.470 -0.001 0.000 0.279 99 S C 0.439 175.016 174.600 -0.038 0.000 1.219 99 S CA -0.725 57.460 58.200 -0.025 0.000 1.062 99 S CB 1.667 64.854 63.200 -0.020 0.000 0.978 99 S HN -0.092 nan 8.310 nan 0.000 0.489 100 K N 2.909 123.283 120.400 -0.042 0.000 2.326 100 K HA 0.282 4.602 4.320 -0.001 0.000 0.275 100 K C -2.612 173.945 176.600 -0.072 0.000 1.018 100 K CA -2.478 53.779 56.287 -0.051 0.000 0.962 100 K CB -0.291 32.181 32.500 -0.046 0.000 0.953 100 K HN 0.289 nan 8.250 nan 0.000 0.475 101 P HA -0.032 nan 4.420 nan 0.000 0.264 101 P C 0.725 177.961 177.300 -0.107 0.000 1.183 101 P CA 0.920 63.959 63.100 -0.101 0.000 0.763 101 P CB 0.427 32.077 31.700 -0.082 0.000 0.807 102 G N 1.268 109.982 108.800 -0.142 0.000 2.254 102 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.225 102 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.225 102 G C 0.401 175.220 174.900 -0.134 0.000 1.003 102 G CA 0.237 45.258 45.100 -0.132 0.000 0.622 102 G HN 0.824 nan 8.290 nan 0.000 0.507 103 T N -0.774 113.705 114.554 -0.125 0.000 2.849 103 T HA 0.705 5.055 4.350 -0.001 0.000 0.284 103 T C 1.727 176.357 174.700 -0.118 0.000 1.004 103 T CA -0.052 61.987 62.100 -0.101 0.000 1.021 103 T CB 1.567 70.395 68.868 -0.067 0.000 1.013 103 T HN 0.236 nan 8.240 nan 0.000 0.527 104 I N 0.553 121.102 120.570 -0.035 0.000 2.202 104 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 104 I C 3.113 179.278 176.117 0.081 0.000 1.091 104 I CA 1.228 62.574 61.300 0.076 0.000 1.368 104 I CB -0.273 37.830 38.000 0.171 0.000 1.058 104 I HN 0.680 nan 8.210 nan 0.000 0.410 105 R N 0.485 121.018 120.500 0.054 0.000 2.075 105 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 105 R C 2.425 178.717 176.300 -0.014 0.000 1.126 105 R CA 1.322 57.454 56.100 0.053 0.000 0.963 105 R CB -0.723 29.603 30.300 0.043 0.000 0.858 105 R HN 0.436 nan 8.270 nan 0.000 0.435 106 G N 1.297 110.059 108.800 -0.064 0.000 2.440 106 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 106 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 106 G C 0.857 175.656 174.900 -0.167 0.000 1.154 106 G CA 1.117 46.159 45.100 -0.096 0.000 0.767 106 G HN 0.231 nan 8.290 nan 0.000 0.552 107 D N -0.325 119.882 120.400 -0.323 0.000 2.194 107 D HA 0.040 4.680 4.640 -0.001 0.000 0.204 107 D C 1.444 177.433 176.300 -0.518 0.000 0.964 107 D CA 0.661 54.306 54.000 -0.592 0.000 0.846 107 D CB -0.027 40.124 40.800 -1.082 0.000 0.962 107 D HN 0.399 nan 8.370 nan 0.000 0.490 108 F N -0.339 119.615 119.950 0.006 0.000 2.767 108 F HA 0.187 4.714 4.527 -0.001 0.000 0.323 108 F C 0.873 176.681 175.800 0.014 0.000 1.091 108 F CA -0.776 57.232 58.000 0.013 0.000 1.192 108 F CB 0.198 39.211 39.000 0.022 0.000 1.056 108 F HN -0.013 nan 8.300 nan 0.000 0.571 109 C N -1.716 117.676 119.300 0.153 0.000 3.340 109 C HA 0.739 5.198 4.460 -0.001 0.000 0.333 109 C C 0.845 175.861 174.990 0.044 0.000 1.464 109 C CA -0.749 58.328 59.018 0.099 0.000 1.337 109 C CB 1.285 29.087 27.740 0.103 0.000 1.740 109 C HN 0.254 nan 8.230 nan 0.000 0.450 110 I N -0.446 120.139 120.570 0.025 0.000 4.399 110 I HA 0.226 4.396 4.170 -0.001 0.000 0.301 110 I C 0.501 176.610 176.117 -0.013 0.000 1.198 110 I CA 0.322 61.624 61.300 0.004 0.000 1.315 110 I CB 0.186 38.188 38.000 0.004 0.000 1.452 110 I HN 0.756 nan 8.210 nan 0.000 0.457 111 Q N 0.983 120.768 119.800 -0.024 0.000 2.365 111 Q HA 0.280 4.620 4.340 -0.001 0.000 0.269 111 Q C 0.414 176.374 176.000 -0.067 0.000 1.061 111 Q CA -0.219 55.555 55.803 -0.048 0.000 0.816 111 Q CB 3.469 32.171 28.738 -0.060 0.000 1.325 111 Q HN 0.036 nan 8.270 nan 0.000 0.446 112 V N 3.649 123.512 119.914 -0.084 0.000 2.407 112 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 112 V C 1.517 177.522 176.094 -0.148 0.000 1.055 112 V CA 2.811 65.047 62.300 -0.107 0.000 1.049 112 V CB -0.411 31.329 31.823 -0.139 0.000 0.662 112 V HN 1.000 nan 8.190 nan 0.000 0.455 113 G N -0.158 108.530 108.800 -0.188 0.000 2.535 113 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 113 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 113 G C 0.975 175.608 174.900 -0.446 0.000 1.122 113 G CA 0.127 45.061 45.100 -0.277 0.000 0.769 113 G HN 0.447 nan 8.290 nan 0.000 0.549 114 R N 0.652 120.990 120.500 -0.270 0.000 2.629 114 R HA 0.127 4.466 4.340 -0.001 0.000 0.277 114 R C -0.216 176.079 176.300 -0.009 0.000 1.637 114 R CA -0.369 55.604 56.100 -0.212 0.000 1.663 114 R CB 0.237 30.442 30.300 -0.158 0.000 1.228 114 R HN 0.391 nan 8.270 nan 0.000 0.632 115 N N 1.874 120.615 118.700 0.068 0.000 2.273 115 N HA 0.006 4.746 4.740 -0.001 0.000 0.231 115 N C 1.177 176.777 175.510 0.150 0.000 1.134 115 N CA -0.085 53.022 53.050 0.094 0.000 0.856 115 N CB -0.312 38.213 38.487 0.064 0.000 1.068 115 N HN 0.642 nan 8.380 nan 0.000 0.510 116 I N -4.016 116.667 120.570 0.189 0.000 3.832 116 I HA -0.350 3.820 4.170 -0.001 0.000 0.153 116 I C -0.639 175.565 176.117 0.146 0.000 0.360 116 I CA 1.353 62.754 61.300 0.168 0.000 1.243 116 I CB -1.415 36.668 38.000 0.139 0.000 1.088 116 I HN 0.209 nan 8.210 nan 0.000 0.223 117 I N -0.171 120.492 120.570 0.155 0.000 2.918 117 I HA 0.562 4.731 4.170 -0.001 0.000 0.301 117 I C -0.891 175.329 176.117 0.171 0.000 1.312 117 I CA -0.755 60.620 61.300 0.125 0.000 1.007 117 I CB 2.018 40.084 38.000 0.109 0.000 1.281 117 I HN 0.302 nan 8.210 nan 0.000 0.440 118 H N 4.253 123.342 119.070 0.032 0.000 2.572 118 H HA 0.837 5.393 4.556 -0.000 0.000 0.359 118 H C -0.872 174.452 175.328 -0.007 0.000 1.134 118 H CA -0.277 55.817 56.048 0.076 0.000 1.187 118 H CB 2.100 31.926 29.762 0.107 0.000 1.597 118 H HN 0.705 nan 8.280 nan 0.000 0.524 119 G N 1.952 110.364 108.800 -0.646 0.000 2.682 119 G HA2 0.384 4.344 3.960 -0.001 0.000 0.300 119 G HA3 0.384 4.344 3.960 -0.001 0.000 0.300 119 G C -1.111 173.479 174.900 -0.518 0.000 1.391 119 G CA -0.884 43.953 45.100 -0.438 0.000 0.990 119 G HN 0.700 nan 8.290 nan 0.000 0.501 120 S N 0.843 116.481 115.700 -0.104 0.000 2.552 120 S HA 0.049 4.519 4.470 -0.001 0.000 0.289 120 S C 1.327 175.934 174.600 0.013 0.000 1.304 120 S CA 0.238 58.486 58.200 0.080 0.000 1.063 120 S CB 1.170 64.488 63.200 0.197 0.000 0.848 120 S HN 0.822 nan 8.310 nan 0.000 0.499 121 D N 0.542 120.971 120.400 0.048 0.000 2.323 121 D HA -0.051 4.589 4.640 -0.001 0.000 0.209 121 D C 0.538 176.867 176.300 0.048 0.000 0.973 121 D CA 0.416 54.442 54.000 0.044 0.000 0.874 121 D CB 0.102 40.942 40.800 0.067 0.000 0.930 121 D HN 0.496 nan 8.370 nan 0.000 0.521 122 S N -1.578 114.157 115.700 0.059 0.000 2.588 122 S HA 0.284 4.753 4.470 -0.001 0.000 0.269 122 S C 0.667 175.302 174.600 0.059 0.000 1.157 122 S CA -0.568 57.663 58.200 0.053 0.000 0.824 122 S CB 1.649 64.879 63.200 0.050 0.000 1.126 122 S HN -0.186 nan 8.310 nan 0.000 0.464 123 V N 1.996 121.941 119.914 0.052 0.000 2.287 123 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 123 V C 2.773 178.900 176.094 0.054 0.000 1.053 123 V CA 2.513 64.845 62.300 0.053 0.000 1.027 123 V CB -0.927 30.923 31.823 0.045 0.000 0.646 123 V HN 1.024 nan 8.190 nan 0.000 0.447 124 K N -0.102 120.326 120.400 0.047 0.000 2.057 124 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 124 K C 2.309 178.939 176.600 0.050 0.000 1.049 124 K CA 1.910 58.223 56.287 0.042 0.000 0.931 124 K CB -0.230 32.291 32.500 0.035 0.000 0.714 124 K HN 0.432 nan 8.250 nan 0.000 0.440 125 S N 0.495 116.231 115.700 0.060 0.000 2.368 125 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 125 S C 1.996 176.656 174.600 0.100 0.000 1.030 125 S CA 1.074 59.317 58.200 0.072 0.000 0.999 125 S CB -0.252 63.002 63.200 0.090 0.000 0.844 125 S HN 0.541 nan 8.310 nan 0.000 0.459 126 A N 1.852 124.740 122.820 0.114 0.000 1.877 126 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 126 A C 2.080 179.736 177.584 0.119 0.000 1.186 126 A CA 1.334 53.459 52.037 0.148 0.000 0.620 126 A CB -0.460 18.615 19.000 0.125 0.000 0.822 126 A HN 0.327 nan 8.150 nan 0.000 0.443 127 E N -0.127 120.122 120.200 0.082 0.000 2.072 127 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 127 E C 1.983 178.617 176.600 0.056 0.000 0.985 127 E CA 1.286 57.726 56.400 0.066 0.000 0.801 127 E CB -0.339 29.390 29.700 0.049 0.000 0.750 127 E HN 0.729 nan 8.360 nan 0.000 0.452 128 K N 1.162 121.588 120.400 0.045 0.000 2.026 128 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 128 K C 1.877 178.489 176.600 0.019 0.000 1.048 128 K CA 1.442 57.742 56.287 0.023 0.000 0.929 128 K CB 0.032 32.537 32.500 0.008 0.000 0.713 128 K HN 0.056 nan 8.250 nan 0.000 0.439 129 E N 0.542 120.759 120.200 0.028 0.000 2.072 129 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 129 E C 2.121 178.683 176.600 -0.064 0.000 0.985 129 E CA 1.302 57.686 56.400 -0.026 0.000 0.801 129 E CB -0.108 29.573 29.700 -0.032 0.000 0.750 129 E HN 0.328 nan 8.360 nan 0.000 0.452 130 I N 0.956 121.554 120.570 0.047 0.000 2.163 130 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 130 I C 2.357 178.595 176.117 0.203 0.000 1.085 130 I CA 1.027 62.434 61.300 0.179 0.000 1.347 130 I CB -0.189 37.909 38.000 0.164 0.000 1.044 130 I HN 0.010 nan 8.210 nan 0.000 0.408 131 S N 0.666 116.434 115.700 0.114 0.000 2.382 131 S HA -0.167 4.303 4.470 -0.001 0.000 0.228 131 S C 1.888 176.524 174.600 0.060 0.000 1.027 131 S CA 1.180 59.432 58.200 0.088 0.000 0.991 131 S CB -0.419 62.809 63.200 0.047 0.000 0.823 131 S HN 0.309 nan 8.310 nan 0.000 0.469 132 L N 0.125 121.359 121.223 0.019 0.000 2.017 132 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 132 L C 1.667 178.487 176.870 -0.084 0.000 1.073 132 L CA 1.730 56.518 54.840 -0.086 0.000 0.745 132 L CB -0.594 41.340 42.059 -0.209 0.000 0.894 132 L HN 0.381 nan 8.230 nan 0.000 0.432 133 W N -2.037 119.153 121.300 -0.184 0.000 2.812 133 W HA 0.200 4.860 4.660 -0.000 0.000 0.263 133 W C 0.263 176.485 176.519 -0.496 0.000 1.284 133 W CA -0.236 56.934 57.345 -0.292 0.000 1.430 133 W CB 0.065 29.187 29.460 -0.564 0.000 1.088 133 W HN -0.126 nan 8.180 nan 0.000 0.623 134 F N 0.658 120.714 119.950 0.178 0.000 2.551 134 F HA 0.374 4.900 4.527 -0.000 0.000 0.316 134 F C 0.401 176.238 175.800 0.061 0.000 1.089 134 F CA -1.649 56.424 58.000 0.121 0.000 0.915 134 F CB 1.205 40.278 39.000 0.122 0.000 1.186 134 F HN -0.543 nan 8.300 nan 0.000 0.456 135 K N 3.355 123.892 120.400 0.228 0.000 2.237 135 K HA 0.189 4.509 4.320 -0.001 0.000 0.270 135 K C -1.877 174.808 176.600 0.142 0.000 1.015 135 K CA -1.296 55.073 56.287 0.137 0.000 0.949 135 K CB 0.633 33.186 32.500 0.088 0.000 0.976 135 K HN 0.235 nan 8.250 nan 0.000 0.472 136 P HA -0.266 nan 4.420 nan 0.000 0.216 136 P C 0.865 178.197 177.300 0.054 0.000 1.153 136 P CA 1.331 64.470 63.100 0.065 0.000 0.858 136 P CB 0.140 31.866 31.700 0.043 0.000 0.789 137 E N 0.365 120.597 120.200 0.054 0.000 2.338 137 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 137 E C 1.195 177.826 176.600 0.051 0.000 1.007 137 E CA 1.130 57.555 56.400 0.043 0.000 0.849 137 E CB -0.798 28.924 29.700 0.036 0.000 0.774 137 E HN 0.413 nan 8.360 nan 0.000 0.506 138 E N 0.334 120.586 120.200 0.088 0.000 2.481 138 E HA 0.089 4.439 4.350 -0.001 0.000 0.195 138 E C 0.066 176.667 176.600 0.001 0.000 1.047 138 E CA -0.141 56.323 56.400 0.106 0.000 0.867 138 E CB 0.310 30.179 29.700 0.281 0.000 0.858 138 E HN 0.130 nan 8.360 nan 0.000 0.513 139 L N 2.515 123.721 121.223 -0.028 0.000 2.295 139 L HA 0.190 4.530 4.340 -0.001 0.000 0.288 139 L C -0.086 176.768 176.870 -0.027 0.000 1.079 139 L CA -0.119 54.668 54.840 -0.088 0.000 0.830 139 L CB 0.833 42.845 42.059 -0.078 0.000 1.200 139 L HN -0.134 nan 8.230 nan 0.000 0.438 140 V N 3.471 123.379 119.914 -0.010 0.000 2.530 140 V HA 0.145 4.265 4.120 -0.001 0.000 0.282 140 V C 0.255 176.434 176.094 0.142 0.000 1.048 140 V CA -0.669 61.667 62.300 0.060 0.000 0.997 140 V CB 1.267 33.118 31.823 0.047 0.000 0.987 140 V HN 0.566 nan 8.190 nan 0.000 0.477 141 D N 5.108 125.583 120.400 0.124 0.000 2.317 141 D HA 0.548 5.188 4.640 -0.001 0.000 0.234 141 D C -0.697 175.733 176.300 0.216 0.000 1.112 141 D CA 0.185 54.249 54.000 0.107 0.000 0.840 141 D CB 1.472 42.296 40.800 0.041 0.000 1.078 141 D HN 0.641 nan 8.370 nan 0.000 0.486 142 Y N -1.059 119.220 120.300 -0.036 0.000 2.662 142 Y HA 0.369 4.919 4.550 -0.001 0.000 0.334 142 Y C -1.370 174.514 175.900 -0.027 0.000 1.185 142 Y CA -1.443 56.641 58.100 -0.026 0.000 1.074 142 Y CB 1.106 39.556 38.460 -0.018 0.000 1.330 142 Y HN 0.040 nan 8.280 nan 0.000 0.458 143 K N 1.974 122.342 120.400 -0.053 0.000 2.183 143 K HA 0.602 4.921 4.320 -0.001 0.000 0.274 143 K C -0.786 175.789 176.600 -0.042 0.000 1.009 143 K CA -0.551 55.646 56.287 -0.149 0.000 0.888 143 K CB 1.042 33.490 32.500 -0.087 0.000 1.078 143 K HN 0.787 nan 8.250 nan 0.000 0.459 144 S N 3.477 119.125 115.700 -0.088 0.000 2.516 144 S HA -0.068 4.402 4.470 -0.001 0.000 0.282 144 S C 1.393 176.095 174.600 0.170 0.000 1.286 144 S CA -0.688 57.575 58.200 0.105 0.000 1.066 144 S CB 0.717 64.006 63.200 0.148 0.000 0.884 144 S HN 0.917 nan 8.310 nan 0.000 0.491 145 C N 3.919 123.334 119.300 0.190 0.000 2.353 145 C HA -0.298 4.161 4.460 -0.001 0.000 0.272 145 C C 2.400 177.530 174.990 0.234 0.000 1.165 145 C CA 1.778 60.909 59.018 0.187 0.000 1.786 145 C CB -1.438 26.403 27.740 0.168 0.000 2.071 145 C HN 0.945 nan 8.230 nan 0.000 0.451 146 A N -1.877 121.092 122.820 0.248 0.000 2.251 146 A HA 0.073 4.392 4.320 -0.001 0.000 0.209 146 A C 1.621 179.376 177.584 0.285 0.000 1.187 146 A CA 1.206 53.420 52.037 0.295 0.000 0.823 146 A CB -1.048 18.084 19.000 0.220 0.000 0.846 146 A HN 0.915 nan 8.150 nan 0.000 0.486 147 H N 0.876 120.050 119.070 0.174 0.000 2.289 147 H HA -0.196 4.359 4.556 -0.001 0.000 0.294 147 H C 1.034 176.457 175.328 0.158 0.000 1.095 147 H CA 2.436 58.597 56.048 0.188 0.000 1.256 147 H CB 0.087 29.893 29.762 0.074 0.000 1.359 147 H HN 0.375 nan 8.280 nan 0.000 0.487 148 D N -1.179 119.267 120.400 0.076 0.000 2.348 148 D HA -0.086 4.553 4.640 -0.001 0.000 0.216 148 D C 1.172 177.202 176.300 -0.449 0.000 0.970 148 D CA 0.615 54.504 54.000 -0.186 0.000 0.889 148 D CB -0.318 40.307 40.800 -0.292 0.000 0.912 148 D HN 0.588 nan 8.370 nan 0.000 0.524 149 W N -0.349 120.964 121.300 0.021 0.000 3.114 149 W HA 0.112 4.771 4.660 -0.001 0.000 0.279 149 W C 1.758 178.227 176.519 -0.083 0.000 1.277 149 W CA -0.130 57.203 57.345 -0.021 0.000 1.630 149 W CB 0.380 29.835 29.460 -0.008 0.000 1.087 149 W HN -0.213 nan 8.180 nan 0.000 0.637 150 V N -1.537 118.394 119.914 0.029 0.000 3.125 150 V HA 0.054 4.174 4.120 -0.001 0.000 0.249 150 V C -0.348 175.456 176.094 -0.484 0.000 1.113 150 V CA 0.749 62.922 62.300 -0.211 0.000 1.106 150 V CB -0.428 31.263 31.823 -0.219 0.000 0.768 150 V HN -0.113 nan 8.190 nan 0.000 0.468 151 Y N 0.079 120.217 120.300 -0.270 0.000 2.446 151 Y HA 0.510 5.060 4.550 -0.001 0.000 0.345 151 Y C 0.561 176.354 175.900 -0.180 0.000 0.984 151 Y CA -1.198 56.745 58.100 -0.261 0.000 1.058 151 Y CB 1.259 39.445 38.460 -0.457 0.000 1.220 151 Y HN 0.086 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.226 120.200 0.044 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.407 56.400 0.011 0.000 0.976 152 E CB 0.000 29.707 29.700 0.012 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440