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 3ffw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDQSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWKMP NMDGLELLKT IRADGAMSAL PVLMVTAYAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 0.000 177.525 177.584 -0.098 0.000 1.274 2 A CA 0.000 51.833 52.037 -0.340 0.000 0.836 2 A CB 0.000 18.404 19.000 -0.994 0.000 0.831 3 D N 0.769 121.147 120.400 -0.037 0.000 2.472 3 D HA 0.126 4.766 4.640 0.000 0.000 0.248 3 D C 0.847 177.234 176.300 0.144 0.000 1.174 3 D CA 0.292 54.308 54.000 0.027 0.000 0.883 3 D CB 0.805 41.620 40.800 0.025 0.000 1.149 3 D HN 0.341 nan 8.370 nan 0.000 0.488 4 K N 2.946 123.361 120.400 0.025 0.000 2.504 4 K HA -0.035 4.285 4.320 0.000 0.000 0.195 4 K C 0.799 177.490 176.600 0.151 0.000 1.036 4 K CA 0.482 56.756 56.287 -0.021 0.000 0.984 4 K CB 0.300 32.685 32.500 -0.191 0.000 0.788 4 K HN 0.535 nan 8.250 nan 0.000 0.488 5 E N 0.489 120.770 120.200 0.135 0.000 2.479 5 E HA 0.000 4.350 4.350 0.000 0.000 0.193 5 E C 0.227 176.922 176.600 0.157 0.000 1.049 5 E CA -0.318 56.158 56.400 0.127 0.000 0.870 5 E CB -0.122 29.612 29.700 0.056 0.000 0.944 5 E HN 0.060 nan 8.360 nan 0.000 0.492 6 L N 2.245 123.601 121.223 0.222 0.000 2.640 6 L HA -0.069 4.271 4.340 0.000 0.000 0.280 6 L C 0.288 177.249 176.870 0.152 0.000 1.229 6 L CA 0.755 55.671 54.840 0.127 0.000 0.919 6 L CB 0.211 42.321 42.059 0.085 0.000 1.168 6 L HN -0.210 nan 8.230 nan 0.000 0.496 7 K N 4.955 125.366 120.400 0.019 0.000 2.248 7 K HA 0.312 4.632 4.320 0.000 0.000 0.281 7 K C -1.176 175.477 176.600 0.087 0.000 1.054 7 K CA -0.449 55.872 56.287 0.057 0.000 0.903 7 K CB 0.388 32.797 32.500 -0.152 0.000 1.077 7 K HN 0.455 nan 8.250 nan 0.000 0.474 8 F N 3.888 123.943 119.950 0.176 0.000 2.422 8 F HA 0.357 4.883 4.527 -0.000 0.000 0.333 8 F C -0.140 175.851 175.800 0.318 0.000 1.095 8 F CA -0.941 57.187 58.000 0.213 0.000 1.038 8 F CB 1.174 40.203 39.000 0.048 0.000 1.156 8 F HN 0.312 nan 8.300 nan 0.000 0.483 9 L N 4.067 125.506 121.223 0.360 0.000 2.305 9 L HA 0.661 5.001 4.340 0.000 0.000 0.284 9 L C -1.173 175.769 176.870 0.120 0.000 1.013 9 L CA -0.567 54.344 54.840 0.119 0.000 0.819 9 L CB 1.391 43.263 42.059 -0.312 0.000 1.227 9 L HN 0.333 nan 8.230 nan 0.000 0.417 10 V N 6.063 126.040 119.914 0.105 0.000 2.347 10 V HA 0.527 4.647 4.120 0.000 0.000 0.280 10 V C -0.463 175.652 176.094 0.035 0.000 1.021 10 V CA -0.615 61.733 62.300 0.080 0.000 0.847 10 V CB 1.617 33.488 31.823 0.080 0.000 0.990 10 V HN 0.504 nan 8.190 nan 0.000 0.444 11 V N 4.239 124.163 119.914 0.018 0.000 2.444 11 V HA 0.693 4.813 4.120 0.000 0.000 0.294 11 V C -0.601 175.498 176.094 0.008 0.000 1.022 11 V CA -0.352 61.948 62.300 -0.001 0.000 0.850 11 V CB 1.678 33.484 31.823 -0.027 0.000 0.992 11 V HN 0.945 nan 8.190 nan 0.000 0.426 12 D N 2.690 123.098 120.400 0.013 0.000 2.734 12 D HA 0.097 4.737 4.640 0.000 0.000 0.224 12 D C -0.298 176.012 176.300 0.017 0.000 1.222 12 D CA -0.258 53.754 54.000 0.019 0.000 0.761 12 D CB 2.629 43.446 40.800 0.028 0.000 1.569 12 D HN 0.635 nan 8.370 nan 0.000 0.477 13 D N 1.238 121.649 120.400 0.018 0.000 2.355 13 D HA -0.079 4.561 4.640 0.000 0.000 0.218 13 D C -0.079 176.228 176.300 0.012 0.000 1.004 13 D CA 0.549 54.558 54.000 0.015 0.000 0.880 13 D CB 0.326 41.137 40.800 0.018 0.000 0.911 13 D HN 0.325 nan 8.370 nan 0.000 0.528 14 Q N 0.688 120.495 119.800 0.011 0.000 2.347 14 Q HA 0.272 4.612 4.340 0.000 0.000 0.262 14 Q C 0.958 176.966 176.000 0.013 0.000 0.980 14 Q CA -0.383 55.425 55.803 0.009 0.000 0.867 14 Q CB 1.952 30.692 28.738 0.003 0.000 1.242 14 Q HN 0.099 nan 8.270 nan 0.000 0.453 15 S N 1.169 116.876 115.700 0.011 0.000 2.400 15 S HA -0.201 4.269 4.470 0.000 0.000 0.232 15 S C 1.617 176.225 174.600 0.013 0.000 1.025 15 S CA 1.820 60.028 58.200 0.014 0.000 0.993 15 S CB -0.274 62.933 63.200 0.011 0.000 0.808 15 S HN 0.601 nan 8.310 nan 0.000 0.478 16 T N 2.721 117.279 114.554 0.007 0.000 2.720 16 T HA -0.017 4.333 4.350 0.000 0.000 0.268 16 T C 1.861 176.566 174.700 0.009 0.000 1.037 16 T CA 1.716 63.817 62.100 0.001 0.000 1.144 16 T CB -0.360 68.503 68.868 -0.009 0.000 0.864 16 T HN 0.299 nan 8.240 nan 0.000 0.444 17 M N 1.001 120.613 119.600 0.020 0.000 2.132 17 M HA 0.055 4.535 4.480 0.000 0.000 0.263 17 M C 2.251 178.590 176.300 0.065 0.000 1.065 17 M CA 1.353 56.683 55.300 0.050 0.000 1.122 17 M CB -1.131 31.507 32.600 0.063 0.000 1.365 17 M HN 0.210 nan 8.290 nan 0.000 0.411 18 R N -0.492 120.036 120.500 0.046 0.000 2.096 18 R HA -0.130 4.210 4.340 0.000 0.000 0.235 18 R C 2.393 178.717 176.300 0.042 0.000 1.127 18 R CA 1.324 57.451 56.100 0.046 0.000 0.968 18 R CB -0.430 29.892 30.300 0.036 0.000 0.861 18 R HN 0.343 nan 8.270 nan 0.000 0.440 19 R N 0.932 121.450 120.500 0.031 0.000 2.075 19 R HA -0.065 4.276 4.340 0.000 0.000 0.232 19 R C 2.255 178.569 176.300 0.024 0.000 1.126 19 R CA 1.184 57.297 56.100 0.023 0.000 0.963 19 R CB -0.206 30.102 30.300 0.013 0.000 0.858 19 R HN 0.147 nan 8.270 nan 0.000 0.435 20 I N -0.199 120.387 120.570 0.027 0.000 2.118 20 I HA -0.325 3.845 4.170 0.000 0.000 0.241 20 I C 2.115 178.275 176.117 0.072 0.000 1.070 20 I CA 1.348 62.666 61.300 0.030 0.000 1.327 20 I CB -0.237 37.767 38.000 0.006 0.000 1.034 20 I HN 0.050 nan 8.210 nan 0.000 0.405 21 V N 0.622 120.597 119.914 0.101 0.000 2.358 21 V HA -0.256 3.864 4.120 0.000 0.000 0.246 21 V C 2.603 178.706 176.094 0.016 0.000 1.047 21 V CA 1.875 64.227 62.300 0.087 0.000 1.035 21 V CB -0.802 31.067 31.823 0.076 0.000 0.658 21 V HN 0.417 nan 8.190 nan 0.000 0.452 22 R N 0.482 120.993 120.500 0.017 0.000 2.081 22 R HA -0.212 4.128 4.340 0.000 0.000 0.235 22 R C 2.091 178.390 176.300 -0.002 0.000 1.131 22 R CA 2.376 58.477 56.100 0.002 0.000 0.960 22 R CB -0.346 29.968 30.300 0.023 0.000 0.856 22 R HN 0.596 nan 8.270 nan 0.000 0.436 23 N N 0.223 118.928 118.700 0.010 0.000 2.166 23 N HA -0.114 4.627 4.740 0.000 0.000 0.186 23 N C 1.799 177.313 175.510 0.007 0.000 1.019 23 N CA 1.268 54.322 53.050 0.007 0.000 0.856 23 N CB -0.071 38.420 38.487 0.007 0.000 0.993 23 N HN 0.163 nan 8.380 nan 0.000 0.426 24 L N 0.354 121.587 121.223 0.016 0.000 2.042 24 L HA -0.175 4.165 4.340 0.000 0.000 0.210 24 L C 1.986 178.858 176.870 0.004 0.000 1.076 24 L CA 0.983 55.837 54.840 0.023 0.000 0.749 24 L CB -0.482 41.613 42.059 0.061 0.000 0.893 24 L HN 0.236 nan 8.230 nan 0.000 0.432 25 L N -0.215 120.982 121.223 -0.042 0.000 2.042 25 L HA -0.262 4.078 4.340 0.000 0.000 0.210 25 L C 2.722 179.612 176.870 0.033 0.000 1.076 25 L CA 1.413 56.217 54.840 -0.060 0.000 0.749 25 L CB -0.536 41.358 42.059 -0.276 0.000 0.893 25 L HN 0.268 nan 8.230 nan 0.000 0.432 26 K N 0.414 120.816 120.400 0.005 0.000 2.032 26 K HA -0.283 4.037 4.320 0.000 0.000 0.209 26 K C 2.090 178.681 176.600 -0.015 0.000 1.048 26 K CA 1.940 58.229 56.287 0.002 0.000 0.927 26 K CB -0.016 32.485 32.500 0.002 0.000 0.712 26 K HN 0.088 nan 8.250 nan 0.000 0.441 27 E N 0.886 121.082 120.200 -0.007 0.000 2.160 27 E HA -0.144 4.206 4.350 0.000 0.000 0.195 27 E C 1.675 178.259 176.600 -0.027 0.000 0.991 27 E CA 1.216 57.609 56.400 -0.013 0.000 0.810 27 E CB -0.130 29.570 29.700 0.001 0.000 0.742 27 E HN 0.412 nan 8.360 nan 0.000 0.466 28 L N -1.336 119.882 121.223 -0.009 0.000 2.599 28 L HA 0.199 4.539 4.340 0.000 0.000 0.230 28 L C 1.389 178.105 176.870 -0.256 0.000 1.141 28 L CA 0.505 55.329 54.840 -0.027 0.000 0.877 28 L CB -0.039 42.113 42.059 0.155 0.000 1.009 28 L HN 0.470 nan 8.230 nan 0.000 0.447 29 G N -0.513 108.138 108.800 -0.248 0.000 2.163 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.213 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.213 29 G C -0.056 174.590 174.900 -0.424 0.000 0.991 29 G CA -0.646 44.238 45.100 -0.359 0.000 0.653 29 G HN 0.161 nan 8.290 nan 0.000 0.518 30 F N 1.629 121.540 119.950 -0.066 0.000 2.334 30 F HA 0.506 5.033 4.527 0.000 0.000 0.367 30 F C 1.011 176.782 175.800 -0.049 0.000 1.115 30 F CA -1.053 56.915 58.000 -0.054 0.000 1.116 30 F CB 1.163 40.067 39.000 -0.161 0.000 1.230 30 F HN -0.077 nan 8.300 nan 0.000 0.484 31 N N 1.254 120.039 118.700 0.142 0.000 2.220 31 N HA -0.042 4.698 4.740 0.000 0.000 0.195 31 N C 0.035 175.613 175.510 0.114 0.000 1.123 31 N CA 0.119 53.224 53.050 0.092 0.000 0.874 31 N CB 0.221 38.735 38.487 0.046 0.000 0.995 31 N HN 0.356 nan 8.380 nan 0.000 0.498 32 N N 1.601 120.403 118.700 0.170 0.000 2.807 32 N HA 0.137 4.877 4.740 0.000 0.000 0.259 32 N C -1.429 174.209 175.510 0.213 0.000 1.149 32 N CA 0.061 53.203 53.050 0.154 0.000 1.042 32 N CB 0.074 38.642 38.487 0.134 0.000 1.367 32 N HN -0.219 nan 8.380 nan 0.000 0.516 33 V N 2.329 122.349 119.914 0.176 0.000 2.623 33 V HA 0.457 4.577 4.120 0.000 0.000 0.304 33 V C -0.330 175.876 176.094 0.186 0.000 1.054 33 V CA -0.867 61.559 62.300 0.209 0.000 0.882 33 V CB 2.000 33.900 31.823 0.128 0.000 1.002 33 V HN 0.324 nan 8.190 nan 0.000 0.424 34 E N 2.527 122.880 120.200 0.255 0.000 2.320 34 E HA 0.678 5.029 4.350 0.000 0.000 0.264 34 E C -0.954 175.741 176.600 0.157 0.000 0.923 34 E CA -0.772 55.758 56.400 0.215 0.000 0.796 34 E CB 2.842 32.730 29.700 0.313 0.000 1.262 34 E HN 0.719 nan 8.360 nan 0.000 0.428 35 E N -0.130 120.130 120.200 0.101 0.000 2.277 35 E HA 0.758 5.109 4.350 0.000 0.000 0.266 35 E C -1.183 175.433 176.600 0.028 0.000 0.901 35 E CA -1.029 55.406 56.400 0.058 0.000 0.782 35 E CB 2.311 32.041 29.700 0.050 0.000 1.228 35 E HN 0.471 nan 8.360 nan 0.000 0.424 36 A N 1.131 123.955 122.820 0.006 0.000 2.515 36 A HA 0.308 4.628 4.320 0.000 0.000 0.298 36 A C 0.018 177.601 177.584 -0.001 0.000 1.059 36 A CA -0.668 51.364 52.037 -0.009 0.000 0.698 36 A CB 1.126 20.099 19.000 -0.044 0.000 1.289 36 A HN 0.839 nan 8.150 nan 0.000 0.404 37 E N 0.282 120.482 120.200 0.001 0.000 2.472 37 E HA 0.257 4.607 4.350 0.000 0.000 0.196 37 E C -0.185 176.418 176.600 0.006 0.000 1.033 37 E CA 0.758 57.161 56.400 0.006 0.000 0.886 37 E CB 0.017 29.722 29.700 0.009 0.000 0.944 37 E HN 0.707 nan 8.360 nan 0.000 0.492 38 D N -2.133 118.266 120.400 -0.002 0.000 2.769 38 D HA 0.147 4.787 4.640 0.000 0.000 0.309 38 D C 0.750 177.041 176.300 -0.015 0.000 1.315 38 D CA -0.304 53.696 54.000 0.000 0.000 0.780 38 D CB 0.125 40.930 40.800 0.009 0.000 1.312 38 D HN -0.125 nan 8.370 nan 0.000 0.437 39 G N -0.682 108.109 108.800 -0.015 0.000 2.443 39 G HA2 -0.089 3.871 3.960 0.000 0.000 0.219 39 G HA3 -0.089 3.871 3.960 0.000 0.000 0.219 39 G C 1.240 176.119 174.900 -0.036 0.000 1.131 39 G CA 1.082 46.161 45.100 -0.034 0.000 0.775 39 G HN 0.288 nan 8.290 nan 0.000 0.547 40 V N 1.098 120.999 119.914 -0.022 0.000 2.270 40 V HA -0.145 3.975 4.120 0.000 0.000 0.245 40 V C 2.504 178.584 176.094 -0.023 0.000 1.043 40 V CA 2.178 64.466 62.300 -0.020 0.000 1.014 40 V CB -0.411 31.407 31.823 -0.009 0.000 0.645 40 V HN 0.357 nan 8.190 nan 0.000 0.447 41 D N 0.294 120.683 120.400 -0.020 0.000 2.133 41 D HA -0.180 4.460 4.640 0.000 0.000 0.195 41 D C 2.121 178.394 176.300 -0.044 0.000 0.997 41 D CA 1.697 55.684 54.000 -0.021 0.000 0.840 41 D CB -0.176 40.617 40.800 -0.012 0.000 0.947 41 D HN 0.368 nan 8.370 nan 0.000 0.452 42 A N 0.112 122.896 122.820 -0.061 0.000 1.865 42 A HA -0.148 4.172 4.320 0.000 0.000 0.217 42 A C 2.502 180.014 177.584 -0.120 0.000 1.191 42 A CA 1.454 53.426 52.037 -0.107 0.000 0.623 42 A CB -0.986 17.953 19.000 -0.102 0.000 0.826 42 A HN 0.369 nan 8.150 nan 0.000 0.444 43 L N -0.539 120.635 121.223 -0.081 0.000 2.083 43 L HA -0.245 4.095 4.340 0.000 0.000 0.209 43 L C 2.369 179.211 176.870 -0.048 0.000 1.083 43 L CA 1.750 56.549 54.840 -0.067 0.000 0.752 43 L CB -0.714 41.316 42.059 -0.048 0.000 0.899 43 L HN 0.511 nan 8.230 nan 0.000 0.433 44 N N -0.261 118.419 118.700 -0.034 0.000 2.069 44 N HA -0.208 4.532 4.740 0.000 0.000 0.191 44 N C 1.782 177.292 175.510 0.000 0.000 1.031 44 N CA 1.195 54.239 53.050 -0.011 0.000 0.852 44 N CB -0.006 38.479 38.487 -0.004 0.000 1.018 44 N HN 0.308 nan 8.380 nan 0.000 0.423 45 K N 0.825 121.208 120.400 -0.029 0.000 2.026 45 K HA -0.081 4.239 4.320 0.000 0.000 0.208 45 K C 2.061 178.675 176.600 0.023 0.000 1.048 45 K CA 0.870 57.156 56.287 -0.001 0.000 0.929 45 K CB -0.245 32.197 32.500 -0.096 0.000 0.713 45 K HN 0.186 nan 8.250 nan 0.000 0.439 46 L N 1.604 122.746 121.223 -0.135 0.000 2.042 46 L HA -0.242 4.098 4.340 0.000 0.000 0.210 46 L C 2.965 179.878 176.870 0.071 0.000 1.076 46 L CA 1.357 56.163 54.840 -0.057 0.000 0.749 46 L CB -0.644 41.344 42.059 -0.118 0.000 0.893 46 L HN 0.365 nan 8.230 nan 0.000 0.432 47 Q N 0.788 120.607 119.800 0.031 0.000 2.226 47 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 47 Q C 2.009 178.044 176.000 0.059 0.000 0.975 47 Q CA 1.823 57.648 55.803 0.036 0.000 0.866 47 Q CB -0.116 28.631 28.738 0.015 0.000 0.915 47 Q HN 0.489 nan 8.270 nan 0.000 0.440 48 A N 0.677 123.551 122.820 0.090 0.000 2.119 48 A HA 0.323 4.643 4.320 0.000 0.000 0.217 48 A C 1.083 178.723 177.584 0.094 0.000 1.153 48 A CA 1.185 53.278 52.037 0.092 0.000 0.692 48 A CB -0.612 18.455 19.000 0.112 0.000 0.799 48 A HN 0.751 nan 8.150 nan 0.000 0.458 49 G N -3.816 105.068 108.800 0.140 0.000 2.662 49 G HA2 0.422 4.382 3.960 0.000 0.000 0.686 49 G HA3 0.422 4.382 3.960 0.000 0.000 0.686 49 G C 0.914 175.818 174.900 0.007 0.000 1.271 49 G CA 0.293 45.445 45.100 0.085 0.000 0.816 49 G HN 2.034 nan 8.290 nan 0.000 0.608 50 G N -1.482 107.296 108.800 -0.037 0.000 2.217 50 G HA2 -0.132 3.828 3.960 0.000 0.000 0.246 50 G HA3 -0.132 3.828 3.960 0.000 0.000 0.246 50 G C 0.544 175.316 174.900 -0.213 0.000 0.990 50 G CA 0.988 45.996 45.100 -0.154 0.000 0.627 50 G HN 1.718 nan 8.290 nan 0.000 0.522 51 Y N 0.634 120.926 120.300 -0.013 0.000 2.359 51 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 51 Y C 1.619 177.486 175.900 -0.056 0.000 1.143 51 Y CA 0.973 59.057 58.100 -0.027 0.000 1.318 51 Y CB 1.689 40.136 38.460 -0.022 0.000 1.234 51 Y HN 0.128 nan 8.280 nan 0.000 0.522 52 G N 2.115 110.944 108.800 0.048 0.000 3.228 52 G HA2 0.185 4.146 3.960 0.000 0.000 0.245 52 G HA3 0.185 4.146 3.960 0.000 0.000 0.245 52 G C -0.932 173.935 174.900 -0.055 0.000 1.051 52 G CA 0.188 45.273 45.100 -0.025 0.000 0.809 52 G HN 0.418 nan 8.290 nan 0.000 0.531 53 F N 0.266 120.046 119.950 -0.283 0.000 2.654 53 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 53 F C -1.433 174.251 175.800 -0.193 0.000 1.116 53 F CA -0.976 56.808 58.000 -0.360 0.000 1.017 53 F CB 1.888 40.354 39.000 -0.889 0.000 1.285 53 F HN -0.127 nan 8.300 nan 0.000 0.448 54 V N 6.271 126.199 119.914 0.024 0.000 2.495 54 V HA 0.544 4.664 4.120 0.000 0.000 0.298 54 V C -0.299 175.908 176.094 0.189 0.000 1.031 54 V CA -0.665 61.680 62.300 0.074 0.000 0.871 54 V CB 1.881 33.656 31.823 -0.080 0.000 0.988 54 V HN 0.542 nan 8.190 nan 0.000 0.432 55 I N 3.569 124.263 120.570 0.207 0.000 2.362 55 I HA 0.575 4.745 4.170 0.000 0.000 0.289 55 I C -0.085 176.051 176.117 0.031 0.000 0.994 55 I CA -0.038 61.343 61.300 0.134 0.000 1.158 55 I CB 1.858 39.938 38.000 0.134 0.000 1.315 55 I HN 0.619 nan 8.210 nan 0.000 0.451 56 S N 4.273 119.959 115.700 -0.023 0.000 2.547 56 S HA 0.311 4.781 4.470 0.000 0.000 0.281 56 S C -0.842 173.729 174.600 -0.048 0.000 1.118 56 S CA -0.691 57.485 58.200 -0.040 0.000 0.947 56 S CB 1.659 64.820 63.200 -0.066 0.000 1.053 56 S HN 0.653 nan 8.310 nan 0.000 0.482 57 D N 2.073 122.466 120.400 -0.012 0.000 2.363 57 D HA 0.145 4.785 4.640 0.000 0.000 0.240 57 D C 0.467 176.825 176.300 0.097 0.000 1.236 57 D CA -0.118 53.898 54.000 0.027 0.000 0.927 57 D CB 0.363 41.182 40.800 0.032 0.000 1.150 57 D HN 0.581 nan 8.370 nan 0.000 0.458 58 W N 1.403 122.675 121.300 -0.046 0.000 3.008 58 W HA 0.192 4.851 4.660 -0.001 0.000 0.273 58 W C 0.186 176.743 176.519 0.063 0.000 1.012 58 W CA 0.078 57.452 57.345 0.049 0.000 1.885 58 W CB -0.642 28.936 29.460 0.197 0.000 1.150 58 W HN 0.270 nan 8.180 nan 0.000 0.564 59 K N 2.501 123.104 120.400 0.337 0.000 2.336 59 K HA 0.173 4.494 4.320 0.000 0.000 0.290 59 K C -0.742 175.931 176.600 0.122 0.000 1.067 59 K CA 0.587 56.996 56.287 0.204 0.000 0.962 59 K CB -0.492 31.987 32.500 -0.035 0.000 1.008 59 K HN 0.053 nan 8.250 nan 0.000 0.467 60 M N 5.122 124.808 119.600 0.143 0.000 2.465 60 M HA 0.348 4.829 4.480 0.000 0.000 0.284 60 M C -2.406 173.940 176.300 0.076 0.000 1.212 60 M CA -1.981 53.369 55.300 0.083 0.000 0.910 60 M CB 2.323 34.963 32.600 0.066 0.000 1.725 60 M HN 0.441 nan 8.290 nan 0.000 0.477 61 P HA 0.355 nan 4.420 nan 0.000 0.276 61 P C -0.433 176.888 177.300 0.035 0.000 1.261 61 P CA 0.112 63.237 63.100 0.043 0.000 0.800 61 P CB 0.740 32.458 31.700 0.031 0.000 1.066 62 N N -2.006 116.712 118.700 0.030 0.000 1.823 62 N HA -0.210 4.530 4.740 0.000 0.000 0.214 62 N C 0.230 175.752 175.510 0.019 0.000 0.706 62 N CA 1.996 55.059 53.050 0.021 0.000 4.239 62 N CB -1.154 37.341 38.487 0.013 0.000 0.705 62 N HN 0.652 nan 8.380 nan 0.000 0.239 63 M N 1.710 121.322 119.600 0.020 0.000 2.255 63 M HA 0.198 4.678 4.480 0.000 0.000 0.275 63 M C -1.599 174.716 176.300 0.025 0.000 1.050 63 M CA -0.593 54.716 55.300 0.015 0.000 0.978 63 M CB 1.503 34.099 32.600 -0.007 0.000 1.761 63 M HN 0.228 nan 8.290 nan 0.000 0.479 64 D N 3.081 123.511 120.400 0.050 0.000 2.384 64 D HA 0.317 4.957 4.640 0.000 0.000 0.244 64 D C 1.109 177.391 176.300 -0.029 0.000 1.251 64 D CA 0.170 54.221 54.000 0.086 0.000 0.961 64 D CB 0.655 41.594 40.800 0.232 0.000 1.116 64 D HN 0.667 nan 8.370 nan 0.000 0.484 65 G N -0.547 108.214 108.800 -0.064 0.000 2.448 65 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 65 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 65 G C 1.412 176.071 174.900 -0.401 0.000 1.135 65 G CA 0.141 45.125 45.100 -0.193 0.000 0.784 65 G HN 0.463 nan 8.290 nan 0.000 0.543 66 L N 0.089 120.880 121.223 -0.719 0.000 2.056 66 L HA -0.024 4.317 4.340 0.000 0.000 0.207 66 L C 2.831 179.509 176.870 -0.321 0.000 1.078 66 L CA 1.285 55.704 54.840 -0.702 0.000 0.749 66 L CB -0.192 41.358 42.059 -0.849 0.000 0.901 66 L HN 0.194 nan 8.230 nan 0.000 0.433 67 E N -0.123 119.953 120.200 -0.205 0.000 2.110 67 E HA -0.255 4.095 4.350 0.000 0.000 0.193 67 E C 2.040 178.573 176.600 -0.112 0.000 0.988 67 E CA 1.091 57.422 56.400 -0.114 0.000 0.804 67 E CB -0.311 29.355 29.700 -0.056 0.000 0.745 67 E HN 0.347 nan 8.360 nan 0.000 0.458 68 L N 1.076 122.225 121.223 -0.124 0.000 2.017 68 L HA -0.164 4.176 4.340 0.000 0.000 0.208 68 L C 2.351 179.146 176.870 -0.125 0.000 1.073 68 L CA 1.353 56.126 54.840 -0.111 0.000 0.745 68 L CB -0.774 41.221 42.059 -0.107 0.000 0.894 68 L HN 0.124 nan 8.230 nan 0.000 0.432 69 L N -0.165 120.961 121.223 -0.162 0.000 2.012 69 L HA -0.234 4.107 4.340 0.000 0.000 0.210 69 L C 2.464 179.258 176.870 -0.128 0.000 1.073 69 L CA 1.951 56.697 54.840 -0.156 0.000 0.748 69 L CB -0.852 41.089 42.059 -0.197 0.000 0.891 69 L HN 0.281 nan 8.230 nan 0.000 0.431 70 K N -1.167 119.156 120.400 -0.128 0.000 2.063 70 K HA -0.152 4.169 4.320 0.000 0.000 0.208 70 K C 1.871 178.426 176.600 -0.076 0.000 1.048 70 K CA 2.009 58.239 56.287 -0.095 0.000 0.928 70 K CB -0.449 31.997 32.500 -0.089 0.000 0.713 70 K HN 0.456 nan 8.250 nan 0.000 0.442 71 T N 1.689 116.198 114.554 -0.076 0.000 2.708 71 T HA -0.103 4.248 4.350 0.000 0.000 0.266 71 T C 1.952 176.614 174.700 -0.062 0.000 1.037 71 T CA 1.139 63.202 62.100 -0.061 0.000 1.146 71 T CB -0.212 68.621 68.868 -0.058 0.000 0.865 71 T HN 0.124 nan 8.240 nan 0.000 0.435 72 I N 0.614 121.139 120.570 -0.076 0.000 2.163 72 I HA -0.194 3.976 4.170 0.000 0.000 0.243 72 I C 2.862 178.937 176.117 -0.071 0.000 1.085 72 I CA 1.231 62.485 61.300 -0.077 0.000 1.347 72 I CB -0.258 37.684 38.000 -0.097 0.000 1.044 72 I HN 0.057 nan 8.210 nan 0.000 0.408 73 R N 0.623 121.078 120.500 -0.075 0.000 2.148 73 R HA -0.035 4.306 4.340 0.000 0.000 0.227 73 R C 2.094 178.363 176.300 -0.052 0.000 1.103 73 R CA 1.364 57.424 56.100 -0.067 0.000 0.983 73 R CB -0.521 29.737 30.300 -0.070 0.000 0.874 73 R HN 0.382 nan 8.270 nan 0.000 0.451 74 A N 0.542 123.332 122.820 -0.049 0.000 2.132 74 A HA -0.031 4.289 4.320 0.000 0.000 0.213 74 A C 0.634 178.197 177.584 -0.034 0.000 1.154 74 A CA -0.007 52.007 52.037 -0.039 0.000 0.753 74 A CB 0.076 19.054 19.000 -0.037 0.000 0.826 74 A HN 0.059 nan 8.150 nan 0.000 0.469 75 D N -0.090 120.288 120.400 -0.037 0.000 2.280 75 D HA 0.328 4.968 4.640 0.000 0.000 0.243 75 D C 1.337 177.620 176.300 -0.028 0.000 1.129 75 D CA 0.458 54.440 54.000 -0.031 0.000 0.848 75 D CB 1.487 42.267 40.800 -0.033 0.000 1.107 75 D HN 0.076 nan 8.370 nan 0.000 0.471 76 G N 3.117 111.903 108.800 -0.022 0.000 2.462 76 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 76 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 76 G C 1.304 176.193 174.900 -0.019 0.000 1.121 76 G CA 0.950 46.038 45.100 -0.020 0.000 0.758 76 G HN 0.588 nan 8.290 nan 0.000 0.559 77 A N 0.502 123.311 122.820 -0.017 0.000 2.067 77 A HA 0.307 4.627 4.320 0.000 0.000 0.217 77 A C 1.990 179.564 177.584 -0.017 0.000 1.156 77 A CA 1.483 53.511 52.037 -0.013 0.000 0.683 77 A CB -0.253 18.743 19.000 -0.008 0.000 0.808 77 A HN 0.660 nan 8.150 nan 0.000 0.455 78 M N -2.243 117.341 119.600 -0.026 0.000 3.039 78 M HA 0.223 4.703 4.480 0.000 0.000 0.442 78 M C 0.868 177.138 176.300 -0.051 0.000 1.408 78 M CA 0.544 55.822 55.300 -0.035 0.000 0.804 78 M CB 0.029 32.608 32.600 -0.034 0.000 1.471 78 M HN 0.145 nan 8.290 nan 0.000 0.516 79 S N 1.016 116.689 115.700 -0.045 0.000 2.419 79 S HA 0.014 4.484 4.470 0.000 0.000 0.233 79 S C 1.523 176.086 174.600 -0.062 0.000 1.016 79 S CA 1.159 59.328 58.200 -0.051 0.000 0.974 79 S CB -0.284 62.892 63.200 -0.040 0.000 0.786 79 S HN 0.676 nan 8.310 nan 0.000 0.492 80 A N 0.347 123.130 122.820 -0.061 0.000 2.423 80 A HA 0.562 4.883 4.320 0.000 0.000 0.246 80 A C 0.419 177.941 177.584 -0.103 0.000 1.278 80 A CA -0.591 51.403 52.037 -0.072 0.000 0.903 80 A CB -0.294 18.674 19.000 -0.053 0.000 0.997 80 A HN 0.446 nan 8.150 nan 0.000 0.510 81 L N 1.706 122.862 121.223 -0.111 0.000 2.559 81 L HA 0.217 4.557 4.340 0.000 0.000 0.274 81 L C -2.411 174.305 176.870 -0.256 0.000 1.205 81 L CA -1.388 53.359 54.840 -0.155 0.000 0.907 81 L CB 0.068 42.051 42.059 -0.126 0.000 1.153 81 L HN 0.026 nan 8.230 nan 0.000 0.490 82 P HA 0.109 nan 4.420 nan 0.000 0.267 82 P C -1.304 175.585 177.300 -0.685 0.000 1.205 82 P CA 0.030 62.725 63.100 -0.675 0.000 0.765 82 P CB 0.668 31.612 31.700 -1.260 0.000 0.828 83 V N 4.924 124.562 119.914 -0.460 0.000 2.447 83 V HA 0.227 4.347 4.120 0.000 0.000 0.292 83 V C -0.330 175.654 176.094 -0.184 0.000 1.021 83 V CA -0.678 61.454 62.300 -0.281 0.000 0.850 83 V CB 1.601 33.310 31.823 -0.190 0.000 1.005 83 V HN 0.339 nan 8.190 nan 0.000 0.426 84 L N 6.614 127.794 121.223 -0.072 0.000 2.257 84 L HA 0.594 4.934 4.340 0.000 0.000 0.290 84 L C -0.011 176.818 176.870 -0.068 0.000 1.044 84 L CA -0.026 54.812 54.840 -0.003 0.000 0.810 84 L CB 1.136 43.276 42.059 0.135 0.000 1.193 84 L HN 0.502 nan 8.230 nan 0.000 0.425 85 M N 5.780 125.302 119.600 -0.128 0.000 2.200 85 M HA 0.304 4.785 4.480 0.000 0.000 0.355 85 M C -0.645 175.458 176.300 -0.328 0.000 1.283 85 M CA -0.102 55.051 55.300 -0.245 0.000 1.124 85 M CB 0.949 33.323 32.600 -0.376 0.000 1.625 85 M HN 0.307 nan 8.290 nan 0.000 0.463 86 V N 2.886 122.645 119.914 -0.257 0.000 2.419 86 V HA 0.568 4.688 4.120 0.000 0.000 0.287 86 V C -0.120 175.889 176.094 -0.141 0.000 1.017 86 V CA -0.442 61.704 62.300 -0.256 0.000 0.844 86 V CB 1.694 33.337 31.823 -0.300 0.000 1.011 86 V HN 0.979 nan 8.190 nan 0.000 0.429 87 T N 2.778 117.253 114.554 -0.132 0.000 2.932 87 T HA 0.604 4.954 4.350 0.000 0.000 0.318 87 T C 0.863 175.546 174.700 -0.027 0.000 1.265 87 T CA 0.454 62.514 62.100 -0.066 0.000 1.036 87 T CB 2.047 70.920 68.868 0.009 0.000 1.209 87 T HN 0.682 nan 8.240 nan 0.000 0.484 88 A N 2.711 125.463 122.820 -0.113 0.000 2.121 88 A HA 0.177 4.497 4.320 0.000 0.000 0.218 88 A C 0.529 178.087 177.584 -0.044 0.000 1.154 88 A CA 0.618 52.598 52.037 -0.094 0.000 0.679 88 A CB -0.848 18.055 19.000 -0.161 0.000 0.795 88 A HN 0.830 nan 8.150 nan 0.000 0.458 89 Y N -0.419 119.883 120.300 0.003 0.000 2.650 89 Y HA 0.200 4.750 4.550 -0.000 0.000 0.342 89 Y C 1.397 177.365 175.900 0.113 0.000 1.110 89 Y CA -0.248 57.832 58.100 -0.034 0.000 1.438 89 Y CB 0.557 38.876 38.460 -0.235 0.000 1.181 89 Y HN 0.234 nan 8.280 nan 0.000 0.526 90 A N 3.677 126.626 122.820 0.215 0.000 2.343 90 A HA 0.131 4.451 4.320 0.000 0.000 0.223 90 A C 0.671 178.297 177.584 0.069 0.000 1.214 90 A CA -0.352 51.778 52.037 0.155 0.000 0.900 90 A CB 0.090 19.154 19.000 0.107 0.000 0.942 90 A HN 0.612 nan 8.150 nan 0.000 0.507 91 K N 0.813 121.234 120.400 0.035 0.000 2.295 91 K HA 0.150 4.470 4.320 0.000 0.000 0.270 91 K C 0.431 177.002 176.600 -0.049 0.000 1.011 91 K CA -0.438 55.836 56.287 -0.022 0.000 0.953 91 K CB 0.675 33.141 32.500 -0.057 0.000 0.956 91 K HN -0.065 nan 8.250 nan 0.000 0.477 92 K N 1.981 122.350 120.400 -0.051 0.000 2.097 92 K HA -0.134 4.186 4.320 0.000 0.000 0.206 92 K C 1.452 178.014 176.600 -0.063 0.000 1.049 92 K CA 1.407 57.654 56.287 -0.067 0.000 0.933 92 K CB 0.071 32.542 32.500 -0.048 0.000 0.717 92 K HN 0.520 nan 8.250 nan 0.000 0.442 93 E N 0.817 120.987 120.200 -0.050 0.000 2.204 93 E HA -0.096 4.254 4.350 0.000 0.000 0.194 93 E C 1.651 178.251 176.600 0.000 0.000 0.989 93 E CA 0.530 56.912 56.400 -0.031 0.000 0.824 93 E CB -0.196 29.481 29.700 -0.039 0.000 0.756 93 E HN 0.346 nan 8.360 nan 0.000 0.477 94 N N 0.667 119.349 118.700 -0.031 0.000 2.106 94 N HA -0.066 4.674 4.740 0.000 0.000 0.188 94 N C 2.150 177.799 175.510 0.231 0.000 1.029 94 N CA 0.790 53.891 53.050 0.084 0.000 0.848 94 N CB -0.095 38.294 38.487 -0.163 0.000 1.007 94 N HN 0.203 nan 8.380 nan 0.000 0.423 95 I N 1.463 121.966 120.570 -0.111 0.000 2.179 95 I HA -0.242 3.928 4.170 0.000 0.000 0.242 95 I C 2.206 178.237 176.117 -0.142 0.000 1.088 95 I CA 0.976 62.010 61.300 -0.445 0.000 1.357 95 I CB -0.291 37.378 38.000 -0.552 0.000 1.051 95 I HN 0.035 nan 8.210 nan 0.000 0.409 96 I N 0.972 121.504 120.570 -0.062 0.000 2.127 96 I HA -0.327 3.843 4.170 0.000 0.000 0.241 96 I C 2.866 179.000 176.117 0.028 0.000 1.075 96 I CA 1.586 62.876 61.300 -0.018 0.000 1.334 96 I CB -0.547 37.445 38.000 -0.013 0.000 1.040 96 I HN 0.201 nan 8.210 nan 0.000 0.405 97 A N 0.661 123.534 122.820 0.088 0.000 1.883 97 A HA -0.210 4.110 4.320 0.000 0.000 0.217 97 A C 2.526 180.141 177.584 0.052 0.000 1.186 97 A CA 2.139 54.237 52.037 0.102 0.000 0.624 97 A CB -0.963 18.167 19.000 0.216 0.000 0.822 97 A HN 0.461 nan 8.150 nan 0.000 0.444 98 A N -0.291 122.593 122.820 0.106 0.000 1.873 98 A HA 0.195 4.515 4.320 0.000 0.000 0.215 98 A C 2.538 180.145 177.584 0.038 0.000 1.186 98 A CA 2.108 54.169 52.037 0.041 0.000 0.616 98 A CB -1.104 18.072 19.000 0.293 0.000 0.823 98 A HN 1.085 nan 8.150 nan 0.000 0.442 99 A N -1.075 121.774 122.820 0.048 0.000 1.883 99 A HA -0.218 4.102 4.320 0.000 0.000 0.217 99 A C 2.126 179.707 177.584 -0.005 0.000 1.186 99 A CA 1.783 53.829 52.037 0.016 0.000 0.624 99 A CB -0.548 18.446 19.000 -0.010 0.000 0.822 99 A HN 0.483 nan 8.150 nan 0.000 0.444 100 Q N -0.701 119.094 119.800 -0.007 0.000 2.170 100 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 100 Q C 2.253 178.238 176.000 -0.026 0.000 0.976 100 Q CA 1.465 57.260 55.803 -0.014 0.000 0.858 100 Q CB -0.672 28.060 28.738 -0.009 0.000 0.907 100 Q HN 0.672 nan 8.270 nan 0.000 0.433 101 A N -0.380 122.418 122.820 -0.037 0.000 2.168 101 A HA 0.208 4.528 4.320 0.000 0.000 0.215 101 A C 1.418 178.964 177.584 -0.064 0.000 1.152 101 A CA 1.302 53.303 52.037 -0.060 0.000 0.716 101 A CB -0.173 18.768 19.000 -0.098 0.000 0.794 101 A HN 0.445 nan 8.150 nan 0.000 0.465 102 G N -2.503 106.267 108.800 -0.050 0.000 2.148 102 G HA2 0.223 4.183 3.960 0.000 0.000 0.157 102 G HA3 0.223 4.183 3.960 0.000 0.000 0.157 102 G C 0.311 175.176 174.900 -0.059 0.000 1.012 102 G CA 0.012 45.080 45.100 -0.053 0.000 0.677 102 G HN 1.492 nan 8.290 nan 0.000 0.506 103 A N 0.397 123.192 122.820 -0.040 0.000 2.565 103 A HA 0.587 4.907 4.320 0.000 0.000 0.237 103 A C 1.604 179.169 177.584 -0.031 0.000 1.053 103 A CA 1.359 53.379 52.037 -0.029 0.000 0.755 103 A CB 0.322 19.355 19.000 0.055 0.000 0.980 103 A HN 1.041 nan 8.150 nan 0.000 0.506 104 S N 1.005 116.664 115.700 -0.067 0.000 2.461 104 S HA 0.332 4.802 4.470 0.000 0.000 0.228 104 S C 0.960 175.550 174.600 -0.017 0.000 1.005 104 S CA 0.840 58.997 58.200 -0.072 0.000 0.942 104 S CB -0.043 63.060 63.200 -0.162 0.000 0.776 104 S HN 1.500 nan 8.310 nan 0.000 0.514 105 G N -0.717 108.093 108.800 0.017 0.000 2.506 105 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 105 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 105 G C -2.306 172.674 174.900 0.133 0.000 1.425 105 G CA -0.703 44.435 45.100 0.064 0.000 0.788 105 G HN 0.108 nan 8.290 nan 0.000 0.490 106 Y N -0.034 120.260 120.300 -0.009 0.000 2.323 106 Y HA 0.534 5.086 4.550 0.003 0.000 0.322 106 Y C -1.094 174.804 175.900 -0.005 0.000 1.133 106 Y CA -0.725 57.382 58.100 0.011 0.000 1.093 106 Y CB 2.007 40.494 38.460 0.045 0.000 1.203 106 Y HN 0.490 nan 8.280 nan 0.000 0.427 107 V N 6.650 126.556 119.914 -0.013 0.000 2.495 107 V HA 0.468 4.588 4.120 0.000 0.000 0.298 107 V C -0.673 175.430 176.094 0.015 0.000 1.031 107 V CA -0.878 61.411 62.300 -0.018 0.000 0.871 107 V CB 1.779 33.452 31.823 -0.249 0.000 0.988 107 V HN 0.541 nan 8.190 nan 0.000 0.432 108 V N 5.314 125.326 119.914 0.162 0.000 2.432 108 V HA 0.330 4.451 4.120 0.000 0.000 0.275 108 V C 0.329 176.554 176.094 0.218 0.000 1.043 108 V CA -0.859 61.558 62.300 0.195 0.000 0.925 108 V CB 1.255 33.210 31.823 0.220 0.000 0.985 108 V HN 0.801 nan 8.190 nan 0.000 0.466 109 K N 6.100 126.623 120.400 0.206 0.000 2.270 109 K HA 0.365 4.685 4.320 0.000 0.000 0.276 109 K C -2.263 174.403 176.600 0.109 0.000 1.023 109 K CA -1.243 55.182 56.287 0.230 0.000 0.955 109 K CB 0.530 33.127 32.500 0.162 0.000 0.975 109 K HN 0.495 nan 8.250 nan 0.000 0.471 110 P HA 0.121 nan 4.420 nan 0.000 0.278 110 P C -1.059 176.286 177.300 0.076 0.000 1.238 110 P CA -0.288 62.814 63.100 0.004 0.000 0.794 110 P CB 0.375 32.037 31.700 -0.064 0.000 0.955 111 F N -1.282 118.670 119.950 0.004 0.000 2.593 111 F HA 0.720 5.247 4.527 -0.000 0.000 0.320 111 F C 0.177 175.980 175.800 0.004 0.000 1.060 111 F CA -1.061 56.944 58.000 0.009 0.000 0.940 111 F CB 0.839 39.846 39.000 0.010 0.000 1.268 111 F HN 0.333 nan 8.300 nan 0.000 0.475 112 T N -1.179 113.463 114.554 0.145 0.000 2.902 112 T HA 0.587 4.937 4.350 0.000 0.000 0.280 112 T C 1.028 175.834 174.700 0.178 0.000 0.992 112 T CA -0.235 61.903 62.100 0.064 0.000 1.015 112 T CB 1.463 70.368 68.868 0.062 0.000 1.044 112 T HN 1.036 nan 8.240 nan 0.000 0.520 113 A N 1.108 123.981 122.820 0.088 0.000 1.908 113 A HA 0.138 4.458 4.320 0.000 0.000 0.218 113 A C 2.620 180.269 177.584 0.109 0.000 1.181 113 A CA 1.930 54.034 52.037 0.111 0.000 0.627 113 A CB -1.569 17.463 19.000 0.052 0.000 0.818 113 A HN 1.251 nan 8.150 nan 0.000 0.445 114 A N -1.191 121.678 122.820 0.082 0.000 1.902 114 A HA -0.095 4.225 4.320 0.000 0.000 0.217 114 A C 2.311 179.940 177.584 0.076 0.000 1.181 114 A CA 2.317 54.395 52.037 0.068 0.000 0.623 114 A CB -1.280 17.752 19.000 0.052 0.000 0.818 114 A HN 0.427 nan 8.150 nan 0.000 0.443 115 T N -0.068 114.549 114.554 0.104 0.000 2.746 115 T HA -0.132 4.218 4.350 0.000 0.000 0.267 115 T C 1.835 176.568 174.700 0.055 0.000 1.039 115 T CA 1.577 63.733 62.100 0.094 0.000 1.142 115 T CB -0.336 68.617 68.868 0.142 0.000 0.866 115 T HN 0.313 nan 8.240 nan 0.000 0.444 116 L N 1.171 122.444 121.223 0.083 0.000 2.056 116 L HA 0.008 4.348 4.340 0.000 0.000 0.207 116 L C 2.474 179.325 176.870 -0.032 0.000 1.078 116 L CA 1.871 56.692 54.840 -0.032 0.000 0.749 116 L CB -0.531 41.533 42.059 0.010 0.000 0.901 116 L HN 0.279 nan 8.230 nan 0.000 0.433 117 E N -0.677 119.535 120.200 0.021 0.000 2.077 117 E HA -0.294 4.056 4.350 0.000 0.000 0.193 117 E C 2.100 178.709 176.600 0.015 0.000 0.989 117 E CA 1.383 57.800 56.400 0.029 0.000 0.800 117 E CB -0.197 29.538 29.700 0.059 0.000 0.746 117 E HN 0.639 nan 8.360 nan 0.000 0.452 118 E N 0.047 120.260 120.200 0.021 0.000 2.038 118 E HA -0.236 4.114 4.350 0.000 0.000 0.195 118 E C 1.888 178.482 176.600 -0.010 0.000 1.000 118 E CA 1.280 57.692 56.400 0.019 0.000 0.803 118 E CB 0.145 29.863 29.700 0.029 0.000 0.750 118 E HN 0.039 nan 8.360 nan 0.000 0.448 119 K N 0.378 120.759 120.400 -0.032 0.000 2.155 119 K HA -0.034 4.286 4.320 0.000 0.000 0.203 119 K C 2.274 178.807 176.600 -0.112 0.000 1.052 119 K CA 0.460 56.718 56.287 -0.048 0.000 0.948 119 K CB -0.434 32.043 32.500 -0.039 0.000 0.728 119 K HN 0.252 nan 8.250 nan 0.000 0.448 120 L N 1.323 122.430 121.223 -0.194 0.000 1.989 120 L HA -0.229 4.111 4.340 0.000 0.000 0.211 120 L C 1.946 178.429 176.870 -0.644 0.000 1.071 120 L CA 1.238 55.803 54.840 -0.459 0.000 0.749 120 L CB -0.503 41.264 42.059 -0.486 0.000 0.890 120 L HN 0.185 nan 8.230 nan 0.000 0.431 121 N N 0.089 118.640 118.700 -0.248 0.000 2.166 121 N HA -0.218 4.522 4.740 0.000 0.000 0.186 121 N C 1.721 177.247 175.510 0.027 0.000 1.019 121 N CA 1.136 54.195 53.050 0.015 0.000 0.856 121 N CB -0.206 38.361 38.487 0.133 0.000 0.993 121 N HN 0.300 nan 8.380 nan 0.000 0.426 122 K N 0.872 121.262 120.400 -0.017 0.000 2.063 122 K HA -0.057 4.263 4.320 0.000 0.000 0.208 122 K C 1.957 178.569 176.600 0.020 0.000 1.048 122 K CA 0.990 57.285 56.287 0.014 0.000 0.928 122 K CB -0.082 32.422 32.500 0.007 0.000 0.713 122 K HN 0.101 nan 8.250 nan 0.000 0.442 123 I N 0.253 120.804 120.570 -0.033 0.000 2.202 123 I HA -0.237 3.933 4.170 0.000 0.000 0.242 123 I C 1.872 178.069 176.117 0.134 0.000 1.091 123 I CA 0.826 62.135 61.300 0.016 0.000 1.368 123 I CB -0.308 37.711 38.000 0.032 0.000 1.058 123 I HN 0.067 nan 8.210 nan 0.000 0.410 124 F N 1.396 121.449 119.950 0.172 0.000 2.091 124 F HA -0.231 4.296 4.527 0.001 0.000 0.299 124 F C 2.659 178.517 175.800 0.096 0.000 1.103 124 F CA 1.237 59.324 58.000 0.146 0.000 1.228 124 F CB -1.084 38.001 39.000 0.141 0.000 0.984 124 F HN 0.092 nan 8.300 nan 0.000 0.477 125 E N 0.220 120.580 120.200 0.267 0.000 2.106 125 E HA -0.196 4.154 4.350 0.000 0.000 0.192 125 E C 2.155 178.824 176.600 0.115 0.000 0.984 125 E CA 0.984 57.482 56.400 0.163 0.000 0.806 125 E CB -0.386 29.389 29.700 0.125 0.000 0.750 125 E HN 0.249 nan 8.360 nan 0.000 0.458 126 K N 1.028 121.488 120.400 0.101 0.000 2.097 126 K HA -0.054 4.266 4.320 0.000 0.000 0.206 126 K C 1.884 178.525 176.600 0.067 0.000 1.049 126 K CA 0.920 57.247 56.287 0.067 0.000 0.933 126 K CB -0.174 32.354 32.500 0.046 0.000 0.717 126 K HN 0.081 nan 8.250 nan 0.000 0.442 127 L N -0.787 120.494 121.223 0.096 0.000 2.592 127 L HA 0.259 4.600 4.340 0.000 0.000 0.227 127 L C 0.874 177.795 176.870 0.086 0.000 1.127 127 L CA 0.226 55.115 54.840 0.082 0.000 0.884 127 L CB -0.046 42.069 42.059 0.093 0.000 1.065 127 L HN 0.500 nan 8.230 nan 0.000 0.457 128 G N 0.715 109.574 108.800 0.098 0.000 2.198 128 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 128 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 128 G C 0.234 175.182 174.900 0.080 0.000 1.025 128 G CA 0.322 45.469 45.100 0.079 0.000 0.769 128 G HN 0.267 nan 8.290 nan 0.000 0.507 129 M N 0.000 119.674 119.600 0.123 0.000 2.572 129 M HA 0.000 4.480 4.480 0.000 0.000 0.227 129 M CA 0.000 55.344 55.300 0.073 0.000 0.988 129 M CB 0.000 32.688 32.600 0.146 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411