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 1a0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK 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 0.000 177.480 177.584 -0.173 0.000 1.274 2 A CA 0.000 51.777 52.037 -0.433 0.000 0.836 2 A CB 0.000 18.738 19.000 -0.438 0.000 0.831 3 D N 2.272 122.604 120.400 -0.113 0.000 2.325 3 D HA 0.245 4.879 4.640 -0.010 0.000 0.251 3 D C 0.975 177.296 176.300 0.035 0.000 1.196 3 D CA -0.015 53.961 54.000 -0.040 0.000 0.866 3 D CB 0.951 41.736 40.800 -0.026 0.000 1.101 3 D HN 0.281 nan 8.370 nan 0.000 0.476 4 K N 2.637 122.997 120.400 -0.067 0.000 2.589 4 K HA -0.079 4.235 4.320 -0.010 0.000 0.195 4 K C 0.259 176.884 176.600 0.041 0.000 1.040 4 K CA 0.590 56.783 56.287 -0.157 0.000 0.950 4 K CB 0.264 32.605 32.500 -0.265 0.000 0.781 4 K HN 0.536 nan 8.250 nan 0.000 0.486 5 E N 0.517 120.767 120.200 0.084 0.000 2.569 5 E HA 0.039 4.383 4.350 -0.010 0.000 0.205 5 E C -0.238 176.434 176.600 0.119 0.000 1.006 5 E CA -0.447 56.009 56.400 0.093 0.000 0.985 5 E CB -0.083 29.634 29.700 0.029 0.000 1.060 5 E HN 0.039 nan 8.360 nan 0.000 0.460 6 L N 1.899 123.246 121.223 0.207 0.000 2.462 6 L HA 0.080 4.414 4.340 -0.010 0.000 0.272 6 L C 0.202 177.111 176.870 0.066 0.000 1.166 6 L CA -0.028 54.859 54.840 0.078 0.000 0.880 6 L CB 0.506 42.570 42.059 0.008 0.000 1.142 6 L HN -0.247 nan 8.230 nan 0.000 0.473 7 K N 5.077 125.456 120.400 -0.036 0.000 2.278 7 K HA 0.255 4.569 4.320 -0.010 0.000 0.289 7 K C -1.022 175.613 176.600 0.060 0.000 1.080 7 K CA 0.244 56.521 56.287 -0.017 0.000 0.934 7 K CB -0.292 32.068 32.500 -0.233 0.000 1.093 7 K HN 0.398 nan 8.250 nan 0.000 0.459 8 F N 3.692 123.759 119.950 0.195 0.000 2.371 8 F HA 0.405 4.925 4.527 -0.011 0.000 0.329 8 F C -0.047 175.957 175.800 0.341 0.000 1.107 8 F CA -0.780 57.367 58.000 0.245 0.000 1.137 8 F CB 0.900 39.957 39.000 0.094 0.000 1.214 8 F HN 0.281 nan 8.300 nan 0.000 0.536 9 L N 3.040 124.544 121.223 0.469 0.000 2.406 9 L HA 0.567 4.901 4.340 -0.010 0.000 0.270 9 L C -1.380 175.626 176.870 0.226 0.000 0.982 9 L CA -0.478 54.524 54.840 0.271 0.000 0.843 9 L CB 1.440 43.468 42.059 -0.053 0.000 1.225 9 L HN 0.300 nan 8.230 nan 0.000 0.412 10 V N 6.095 126.122 119.914 0.189 0.000 2.333 10 V HA 0.444 4.558 4.120 -0.010 0.000 0.274 10 V C -0.173 175.983 176.094 0.104 0.000 1.028 10 V CA -0.591 61.800 62.300 0.152 0.000 0.851 10 V CB 1.469 33.366 31.823 0.124 0.000 1.000 10 V HN 0.495 nan 8.190 nan 0.000 0.456 11 V N 4.586 124.557 119.914 0.096 0.000 2.394 11 V HA 0.645 4.759 4.120 -0.010 0.000 0.282 11 V C -0.302 175.843 176.094 0.085 0.000 1.031 11 V CA -0.216 62.124 62.300 0.067 0.000 0.881 11 V CB 1.546 33.391 31.823 0.038 0.000 0.982 11 V HN 0.927 nan 8.190 nan 0.000 0.451 12 D N 2.249 122.696 120.400 0.079 0.000 2.734 12 D HA 0.096 4.730 4.640 -0.010 0.000 0.224 12 D C -0.229 176.132 176.300 0.102 0.000 1.222 12 D CA -0.283 53.779 54.000 0.103 0.000 0.761 12 D CB 2.435 43.304 40.800 0.116 0.000 1.569 12 D HN 0.657 nan 8.370 nan 0.000 0.477 13 D N 1.031 121.504 120.400 0.123 0.000 2.347 13 D HA -0.061 4.573 4.640 -0.010 0.000 0.213 13 D C 0.681 177.105 176.300 0.207 0.000 0.985 13 D CA -0.012 54.062 54.000 0.123 0.000 0.879 13 D CB 0.298 41.151 40.800 0.090 0.000 0.919 13 D HN 0.082 nan 8.370 nan 0.000 0.526 14 F N 3.123 123.088 119.950 0.025 0.000 2.334 14 F HA 0.240 4.762 4.527 -0.008 0.000 0.367 14 F C 1.436 177.246 175.800 0.016 0.000 1.115 14 F CA -1.954 56.057 58.000 0.018 0.000 1.116 14 F CB 1.128 40.137 39.000 0.015 0.000 1.230 14 F HN -0.185 nan 8.300 nan 0.000 0.484 15 S N 2.085 117.767 115.700 -0.031 0.000 2.365 15 S HA -0.244 4.220 4.470 -0.010 0.000 0.225 15 S C 1.835 176.199 174.600 -0.393 0.000 1.039 15 S CA 2.021 60.123 58.200 -0.163 0.000 1.033 15 S CB -0.931 62.220 63.200 -0.081 0.000 0.887 15 S HN 0.685 nan 8.310 nan 0.000 0.447 16 T N 1.947 115.987 114.554 -0.857 0.000 2.803 16 T HA -0.066 4.278 4.350 -0.010 0.000 0.269 16 T C 1.702 176.047 174.700 -0.591 0.000 1.052 16 T CA 1.712 63.326 62.100 -0.809 0.000 1.136 16 T CB -0.441 67.792 68.868 -1.058 0.000 0.864 16 T HN 0.353 nan 8.240 nan 0.000 0.467 17 M N 1.149 120.387 119.600 -0.603 0.000 2.254 17 M HA 0.073 4.547 4.480 -0.010 0.000 0.265 17 M C 2.038 178.263 176.300 -0.125 0.000 1.066 17 M CA 1.354 56.529 55.300 -0.209 0.000 1.123 17 M CB -0.306 32.306 32.600 0.019 0.000 1.388 17 M HN 0.005 nan 8.290 nan 0.000 0.425 18 R N -0.992 119.440 120.500 -0.113 0.000 2.115 18 R HA -0.078 4.256 4.340 -0.010 0.000 0.226 18 R C 2.410 178.676 176.300 -0.058 0.000 1.100 18 R CA 1.345 57.419 56.100 -0.043 0.000 0.980 18 R CB -0.473 29.816 30.300 -0.018 0.000 0.875 18 R HN 0.447 nan 8.270 nan 0.000 0.445 19 R N 1.330 121.765 120.500 -0.109 0.000 2.066 19 R HA -0.079 4.255 4.340 -0.010 0.000 0.232 19 R C 2.156 178.408 176.300 -0.080 0.000 1.131 19 R CA 1.247 57.293 56.100 -0.090 0.000 0.955 19 R CB -0.211 30.019 30.300 -0.117 0.000 0.851 19 R HN 0.122 nan 8.270 nan 0.000 0.432 20 I N 0.557 121.060 120.570 -0.111 0.000 2.127 20 I HA -0.303 3.861 4.170 -0.010 0.000 0.241 20 I C 2.340 178.420 176.117 -0.062 0.000 1.075 20 I CA 1.350 62.589 61.300 -0.102 0.000 1.334 20 I CB -0.305 37.603 38.000 -0.154 0.000 1.040 20 I HN 0.049 nan 8.210 nan 0.000 0.405 21 V N 0.900 120.790 119.914 -0.040 0.000 2.332 21 V HA -0.319 3.795 4.120 -0.010 0.000 0.248 21 V C 2.634 178.725 176.094 -0.005 0.000 1.055 21 V CA 2.200 64.519 62.300 0.032 0.000 1.038 21 V CB -0.902 30.974 31.823 0.088 0.000 0.651 21 V HN 0.451 nan 8.190 nan 0.000 0.450 22 R N 0.392 120.883 120.500 -0.015 0.000 2.091 22 R HA -0.202 4.132 4.340 -0.010 0.000 0.238 22 R C 2.161 178.450 176.300 -0.019 0.000 1.136 22 R CA 2.067 58.157 56.100 -0.017 0.000 0.959 22 R CB -0.279 30.018 30.300 -0.004 0.000 0.856 22 R HN 0.562 nan 8.270 nan 0.000 0.437 23 N N 0.770 119.458 118.700 -0.019 0.000 2.106 23 N HA -0.130 4.604 4.740 -0.010 0.000 0.188 23 N C 1.960 177.466 175.510 -0.005 0.000 1.029 23 N CA 1.277 54.318 53.050 -0.014 0.000 0.848 23 N CB -0.310 38.164 38.487 -0.022 0.000 1.007 23 N HN 0.243 nan 8.380 nan 0.000 0.423 24 L N 0.951 122.175 121.223 0.002 0.000 2.013 24 L HA -0.170 4.164 4.340 -0.010 0.000 0.212 24 L C 2.348 179.223 176.870 0.009 0.000 1.073 24 L CA 1.048 55.903 54.840 0.025 0.000 0.753 24 L CB -0.607 41.504 42.059 0.085 0.000 0.890 24 L HN 0.131 nan 8.230 nan 0.000 0.432 25 L N -0.116 121.083 121.223 -0.039 0.000 2.017 25 L HA -0.254 4.080 4.340 -0.010 0.000 0.208 25 L C 2.751 179.653 176.870 0.053 0.000 1.073 25 L CA 1.487 56.291 54.840 -0.060 0.000 0.745 25 L CB -0.512 41.389 42.059 -0.263 0.000 0.894 25 L HN 0.276 nan 8.230 nan 0.000 0.432 26 K N 0.390 120.801 120.400 0.018 0.000 2.103 26 K HA -0.270 4.044 4.320 -0.010 0.000 0.207 26 K C 2.026 178.630 176.600 0.006 0.000 1.048 26 K CA 1.777 58.074 56.287 0.017 0.000 0.930 26 K CB -0.026 32.477 32.500 0.006 0.000 0.716 26 K HN 0.293 nan 8.250 nan 0.000 0.444 27 E N 0.458 120.665 120.200 0.011 0.000 2.106 27 E HA -0.138 4.206 4.350 -0.010 0.000 0.192 27 E C 1.493 178.097 176.600 0.007 0.000 0.984 27 E CA 0.860 57.263 56.400 0.006 0.000 0.806 27 E CB 0.046 29.753 29.700 0.011 0.000 0.750 27 E HN 0.371 nan 8.360 nan 0.000 0.458 28 L N -0.544 120.705 121.223 0.043 0.000 2.627 28 L HA 0.224 4.558 4.340 -0.010 0.000 0.233 28 L C 1.331 178.147 176.870 -0.090 0.000 1.144 28 L CA 0.411 55.287 54.840 0.061 0.000 0.892 28 L CB 0.133 42.318 42.059 0.209 0.000 1.039 28 L HN 0.397 nan 8.230 nan 0.000 0.442 29 G N -0.224 108.502 108.800 -0.123 0.000 2.157 29 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.248 29 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.248 29 G C -0.011 174.657 174.900 -0.387 0.000 0.979 29 G CA -0.478 44.458 45.100 -0.274 0.000 0.650 29 G HN 0.221 nan 8.290 nan 0.000 0.529 30 F N 1.077 121.011 119.950 -0.026 0.000 2.371 30 F HA 0.518 5.043 4.527 -0.003 0.000 0.363 30 F C 1.032 176.830 175.800 -0.004 0.000 1.122 30 F CA -0.791 57.215 58.000 0.010 0.000 1.129 30 F CB 1.336 40.301 39.000 -0.058 0.000 1.173 30 F HN -0.019 nan 8.300 nan 0.000 0.489 31 N N 1.269 120.062 118.700 0.154 0.000 2.220 31 N HA 0.059 4.793 4.740 -0.010 0.000 0.195 31 N C -0.413 175.174 175.510 0.129 0.000 1.123 31 N CA -0.096 53.016 53.050 0.102 0.000 0.874 31 N CB 0.141 38.655 38.487 0.045 0.000 0.995 31 N HN 0.490 nan 8.380 nan 0.000 0.498 32 N N 0.764 119.584 118.700 0.201 0.000 2.719 32 N HA 0.235 4.969 4.740 -0.010 0.000 0.243 32 N C -1.492 174.172 175.510 0.257 0.000 1.104 32 N CA -0.165 52.993 53.050 0.180 0.000 0.981 32 N CB 0.882 39.457 38.487 0.147 0.000 1.290 32 N HN -0.139 nan 8.380 nan 0.000 0.513 33 V N 1.429 121.460 119.914 0.194 0.000 2.531 33 V HA 0.366 4.480 4.120 -0.010 0.000 0.301 33 V C -0.264 175.940 176.094 0.183 0.000 1.034 33 V CA -0.661 61.770 62.300 0.218 0.000 0.865 33 V CB 1.882 33.783 31.823 0.130 0.000 0.995 33 V HN 0.414 nan 8.190 nan 0.000 0.424 34 E N 2.595 122.944 120.200 0.249 0.000 2.256 34 E HA 0.637 4.981 4.350 -0.010 0.000 0.267 34 E C -0.806 175.911 176.600 0.195 0.000 0.892 34 E CA -0.515 56.024 56.400 0.230 0.000 0.775 34 E CB 2.003 31.914 29.700 0.351 0.000 1.207 34 E HN 0.750 nan 8.360 nan 0.000 0.420 35 E N 0.508 120.787 120.200 0.130 0.000 2.232 35 E HA 0.839 5.183 4.350 -0.010 0.000 0.264 35 E C -1.201 175.438 176.600 0.065 0.000 0.973 35 E CA -1.314 55.140 56.400 0.090 0.000 0.849 35 E CB 1.906 31.644 29.700 0.063 0.000 1.198 35 E HN 0.413 nan 8.360 nan 0.000 0.407 36 A N 0.972 123.820 122.820 0.046 0.000 2.547 36 A HA 0.254 4.568 4.320 -0.010 0.000 0.297 36 A C -0.202 177.401 177.584 0.031 0.000 1.056 36 A CA -0.727 51.325 52.037 0.025 0.000 0.688 36 A CB 1.028 20.026 19.000 -0.004 0.000 1.282 36 A HN 0.819 nan 8.150 nan 0.000 0.400 37 E N 0.515 120.732 120.200 0.028 0.000 2.479 37 E HA 0.298 4.642 4.350 -0.010 0.000 0.193 37 E C -0.301 176.317 176.600 0.031 0.000 1.049 37 E CA 0.667 57.089 56.400 0.037 0.000 0.870 37 E CB -0.179 29.544 29.700 0.039 0.000 0.944 37 E HN 0.703 nan 8.360 nan 0.000 0.492 38 D N -2.476 117.933 120.400 0.015 0.000 2.890 38 D HA 0.103 4.737 4.640 -0.010 0.000 0.306 38 D C 0.772 177.061 176.300 -0.017 0.000 1.280 38 D CA -0.324 53.678 54.000 0.002 0.000 0.742 38 D CB -0.098 40.703 40.800 0.001 0.000 1.266 38 D HN -0.130 nan 8.370 nan 0.000 0.433 39 G N -0.483 108.297 108.800 -0.033 0.000 2.446 39 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.217 39 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.217 39 G C 1.345 176.218 174.900 -0.044 0.000 1.168 39 G CA 1.456 46.527 45.100 -0.049 0.000 0.771 39 G HN 0.343 nan 8.290 nan 0.000 0.551 40 V N 1.089 120.982 119.914 -0.034 0.000 2.343 40 V HA -0.151 3.963 4.120 -0.010 0.000 0.247 40 V C 2.527 178.606 176.094 -0.025 0.000 1.051 40 V CA 2.215 64.498 62.300 -0.028 0.000 1.036 40 V CB -0.341 31.470 31.823 -0.021 0.000 0.654 40 V HN 0.379 nan 8.190 nan 0.000 0.451 41 D N 0.340 120.728 120.400 -0.019 0.000 2.097 41 D HA -0.127 4.507 4.640 -0.010 0.000 0.197 41 D C 2.189 178.470 176.300 -0.032 0.000 0.984 41 D CA 1.656 55.647 54.000 -0.014 0.000 0.826 41 D CB -0.195 40.604 40.800 -0.002 0.000 0.973 41 D HN 0.326 nan 8.370 nan 0.000 0.460 42 A N 0.433 123.226 122.820 -0.045 0.000 1.892 42 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 42 A C 2.200 179.720 177.584 -0.107 0.000 1.188 42 A CA 1.367 53.354 52.037 -0.083 0.000 0.631 42 A CB -0.945 18.010 19.000 -0.075 0.000 0.822 42 A HN 0.350 nan 8.150 nan 0.000 0.447 43 L N 0.509 121.685 121.223 -0.077 0.000 2.042 43 L HA -0.168 4.166 4.340 -0.010 0.000 0.210 43 L C 2.087 178.923 176.870 -0.056 0.000 1.076 43 L CA 1.812 56.610 54.840 -0.071 0.000 0.749 43 L CB -1.380 40.648 42.059 -0.052 0.000 0.893 43 L HN 0.402 nan 8.230 nan 0.000 0.432 44 N N -0.374 118.303 118.700 -0.039 0.000 2.166 44 N HA -0.179 4.555 4.740 -0.010 0.000 0.186 44 N C 1.778 177.281 175.510 -0.011 0.000 1.019 44 N CA 1.067 54.106 53.050 -0.018 0.000 0.856 44 N CB -0.068 38.415 38.487 -0.008 0.000 0.993 44 N HN 0.410 nan 8.380 nan 0.000 0.426 45 K N 0.683 121.064 120.400 -0.032 0.000 2.103 45 K HA 0.055 4.369 4.320 -0.010 0.000 0.204 45 K C 2.075 178.657 176.600 -0.030 0.000 1.052 45 K CA 0.469 56.751 56.287 -0.009 0.000 0.945 45 K CB -0.114 32.366 32.500 -0.034 0.000 0.722 45 K HN 0.134 nan 8.250 nan 0.000 0.443 46 L N 0.907 122.027 121.223 -0.172 0.000 2.191 46 L HA -0.194 4.140 4.340 -0.010 0.000 0.212 46 L C 2.393 179.274 176.870 0.018 0.000 1.103 46 L CA 0.795 55.532 54.840 -0.172 0.000 0.769 46 L CB -0.249 41.688 42.059 -0.203 0.000 0.908 46 L HN 0.147 nan 8.230 nan 0.000 0.438 47 Q N 0.095 119.904 119.800 0.014 0.000 2.197 47 Q HA -0.185 4.149 4.340 -0.010 0.000 0.207 47 Q C 2.197 178.234 176.000 0.062 0.000 0.984 47 Q CA 1.799 57.620 55.803 0.031 0.000 0.869 47 Q CB -0.265 28.483 28.738 0.018 0.000 0.906 47 Q HN 0.505 nan 8.270 nan 0.000 0.426 48 A N -0.737 122.143 122.820 0.101 0.000 2.168 48 A HA 0.353 4.667 4.320 -0.010 0.000 0.215 48 A C 1.136 178.791 177.584 0.118 0.000 1.152 48 A CA 0.901 53.002 52.037 0.107 0.000 0.716 48 A CB -0.937 18.139 19.000 0.127 0.000 0.794 48 A HN 0.483 nan 8.150 nan 0.000 0.465 49 G N -2.276 106.626 108.800 0.170 0.000 2.752 49 G HA2 0.275 4.229 3.960 -0.010 0.000 0.234 49 G HA3 0.275 4.229 3.960 -0.010 0.000 0.234 49 G C 1.180 176.159 174.900 0.132 0.000 1.367 49 G CA 0.482 45.677 45.100 0.159 0.000 0.879 49 G HN 2.096 nan 8.290 nan 0.000 0.563 50 G N -2.879 105.949 108.800 0.046 0.000 2.195 50 G HA2 -0.115 3.839 3.960 -0.010 0.000 0.246 50 G HA3 -0.115 3.839 3.960 -0.010 0.000 0.246 50 G C 0.450 175.233 174.900 -0.195 0.000 0.984 50 G CA 1.201 46.244 45.100 -0.095 0.000 0.633 50 G HN 1.602 nan 8.290 nan 0.000 0.525 51 Y N -0.222 120.079 120.300 0.001 0.000 2.354 51 Y HA 0.535 5.079 4.550 -0.009 0.000 0.322 51 Y C 1.512 177.393 175.900 -0.031 0.000 1.253 51 Y CA 0.505 58.601 58.100 -0.008 0.000 1.272 51 Y CB 1.859 40.321 38.460 0.003 0.000 1.255 51 Y HN 0.157 nan 8.280 nan 0.000 0.500 52 G N 0.359 109.213 108.800 0.090 0.000 3.581 52 G HA2 0.237 4.191 3.960 -0.010 0.000 0.248 52 G HA3 0.237 4.191 3.960 -0.010 0.000 0.248 52 G C -1.129 173.785 174.900 0.024 0.000 1.037 52 G CA 0.165 45.278 45.100 0.022 0.000 0.902 52 G HN 0.378 nan 8.290 nan 0.000 0.512 53 F N 0.458 120.285 119.950 -0.205 0.000 2.690 53 F HA 0.538 5.061 4.527 -0.008 0.000 0.311 53 F C -1.712 174.044 175.800 -0.072 0.000 1.111 53 F CA -0.967 56.888 58.000 -0.242 0.000 1.003 53 F CB 1.885 40.485 39.000 -0.666 0.000 1.283 53 F HN -0.079 nan 8.300 nan 0.000 0.442 54 V N 6.277 126.274 119.914 0.139 0.000 2.525 54 V HA 0.503 4.617 4.120 -0.010 0.000 0.299 54 V C -0.377 175.886 176.094 0.282 0.000 1.034 54 V CA -0.656 61.758 62.300 0.189 0.000 0.863 54 V CB 1.754 33.569 31.823 -0.013 0.000 0.999 54 V HN 0.575 nan 8.190 nan 0.000 0.423 55 I N 3.583 124.372 120.570 0.366 0.000 2.336 55 I HA 0.572 4.736 4.170 -0.010 0.000 0.292 55 I C 0.128 176.358 176.117 0.187 0.000 0.991 55 I CA 0.051 61.532 61.300 0.301 0.000 1.227 55 I CB 1.801 39.966 38.000 0.274 0.000 1.366 55 I HN 0.641 nan 8.210 nan 0.000 0.466 56 S N 4.472 120.265 115.700 0.154 0.000 2.557 56 S HA 0.306 4.770 4.470 -0.010 0.000 0.291 56 S C -0.860 173.837 174.600 0.161 0.000 1.116 56 S CA -0.766 57.507 58.200 0.121 0.000 0.992 56 S CB 1.554 64.788 63.200 0.055 0.000 1.028 56 S HN 0.676 nan 8.310 nan 0.000 0.484 57 D N 3.079 123.574 120.400 0.158 0.000 2.360 57 D HA 0.137 4.771 4.640 -0.010 0.000 0.242 57 D C 1.053 177.481 176.300 0.213 0.000 1.184 57 D CA -0.360 53.766 54.000 0.210 0.000 0.930 57 D CB 0.396 41.306 40.800 0.182 0.000 1.161 57 D HN 0.635 nan 8.370 nan 0.000 0.447 58 W N 1.535 122.879 121.300 0.072 0.000 2.394 58 W HA -0.102 4.552 4.660 -0.011 0.000 0.320 58 W C 0.020 176.561 176.519 0.037 0.000 1.148 58 W CA 0.795 58.171 57.345 0.051 0.000 1.272 58 W CB -0.456 29.035 29.460 0.051 0.000 1.210 58 W HN 0.466 nan 8.180 nan 0.000 0.455 59 N N 1.303 120.157 118.700 0.257 0.000 2.444 59 N HA 0.320 5.054 4.740 -0.010 0.000 0.271 59 N C -0.744 174.804 175.510 0.064 0.000 1.069 59 N CA 0.387 53.502 53.050 0.109 0.000 0.965 59 N CB 1.185 39.780 38.487 0.181 0.000 1.092 59 N HN 0.024 nan 8.380 nan 0.000 0.476 60 M N 0.606 120.212 119.600 0.010 0.000 2.520 60 M HA 0.457 4.931 4.480 -0.010 0.000 0.283 60 M C -2.691 173.607 176.300 -0.003 0.000 1.237 60 M CA -1.772 53.536 55.300 0.014 0.000 0.885 60 M CB 2.952 35.557 32.600 0.008 0.000 1.727 60 M HN 0.326 nan 8.290 nan 0.000 0.468 61 P HA 0.250 nan 4.420 nan 0.000 0.274 61 P C -0.459 176.836 177.300 -0.009 0.000 1.256 61 P CA 0.175 63.275 63.100 -0.001 0.000 0.795 61 P CB 0.637 32.341 31.700 0.006 0.000 1.038 62 N N -1.645 117.048 118.700 -0.012 0.000 2.858 62 N HA -0.246 4.488 4.740 -0.010 0.000 0.221 62 N C 0.322 175.815 175.510 -0.028 0.000 0.175 62 N CA 1.845 54.885 53.050 -0.017 0.000 4.001 62 N CB -1.164 37.315 38.487 -0.013 0.000 0.946 62 N HN 0.579 nan 8.380 nan 0.000 0.234 63 M N 2.323 121.901 119.600 -0.037 0.000 2.183 63 M HA 0.206 4.680 4.480 -0.010 0.000 0.277 63 M C -1.665 174.590 176.300 -0.076 0.000 0.995 63 M CA -0.522 54.744 55.300 -0.056 0.000 0.969 63 M CB 1.489 34.056 32.600 -0.055 0.000 1.659 63 M HN 0.273 nan 8.290 nan 0.000 0.462 64 D N 2.860 123.195 120.400 -0.109 0.000 2.358 64 D HA 0.409 5.043 4.640 -0.010 0.000 0.244 64 D C 1.254 177.417 176.300 -0.228 0.000 1.163 64 D CA -0.152 53.749 54.000 -0.165 0.000 0.945 64 D CB 0.792 41.464 40.800 -0.213 0.000 1.152 64 D HN 0.622 nan 8.370 nan 0.000 0.451 65 G N 0.047 108.672 108.800 -0.292 0.000 2.513 65 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.219 65 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.219 65 G C 1.247 175.921 174.900 -0.376 0.000 1.160 65 G CA 0.878 45.800 45.100 -0.297 0.000 0.767 65 G HN 0.451 nan 8.290 nan 0.000 0.571 66 L N 0.567 121.421 121.223 -0.615 0.000 2.042 66 L HA -0.017 4.317 4.340 -0.010 0.000 0.210 66 L C 2.632 179.347 176.870 -0.258 0.000 1.076 66 L CA 1.853 56.399 54.840 -0.491 0.000 0.749 66 L CB -0.535 41.174 42.059 -0.583 0.000 0.893 66 L HN 0.151 nan 8.230 nan 0.000 0.432 67 E N -0.782 119.284 120.200 -0.224 0.000 2.106 67 E HA -0.194 4.150 4.350 -0.010 0.000 0.192 67 E C 2.167 178.696 176.600 -0.119 0.000 0.984 67 E CA 1.140 57.456 56.400 -0.141 0.000 0.806 67 E CB -0.480 29.150 29.700 -0.118 0.000 0.750 67 E HN 0.427 nan 8.360 nan 0.000 0.458 68 L N 0.906 122.052 121.223 -0.129 0.000 2.083 68 L HA -0.155 4.179 4.340 -0.010 0.000 0.209 68 L C 2.240 179.053 176.870 -0.096 0.000 1.083 68 L CA 1.254 56.032 54.840 -0.102 0.000 0.752 68 L CB -0.575 41.425 42.059 -0.098 0.000 0.899 68 L HN 0.115 nan 8.230 nan 0.000 0.433 69 L N -0.255 120.902 121.223 -0.111 0.000 1.994 69 L HA -0.194 4.140 4.340 -0.010 0.000 0.208 69 L C 2.469 179.293 176.870 -0.077 0.000 1.071 69 L CA 1.890 56.675 54.840 -0.091 0.000 0.745 69 L CB -0.862 41.141 42.059 -0.094 0.000 0.892 69 L HN 0.251 nan 8.230 nan 0.000 0.431 70 K N -1.109 119.242 120.400 -0.081 0.000 2.032 70 K HA -0.166 4.148 4.320 -0.010 0.000 0.209 70 K C 1.864 178.431 176.600 -0.055 0.000 1.048 70 K CA 2.133 58.382 56.287 -0.063 0.000 0.927 70 K CB -0.537 31.925 32.500 -0.064 0.000 0.712 70 K HN 0.428 nan 8.250 nan 0.000 0.441 71 T N 1.656 116.173 114.554 -0.061 0.000 2.746 71 T HA -0.108 4.236 4.350 -0.010 0.000 0.267 71 T C 1.925 176.596 174.700 -0.050 0.000 1.039 71 T CA 1.134 63.203 62.100 -0.052 0.000 1.142 71 T CB -0.186 68.650 68.868 -0.054 0.000 0.866 71 T HN 0.142 nan 8.240 nan 0.000 0.444 72 I N 0.475 121.010 120.570 -0.058 0.000 2.226 72 I HA -0.152 4.012 4.170 -0.010 0.000 0.245 72 I C 2.790 178.878 176.117 -0.049 0.000 1.100 72 I CA 1.013 62.278 61.300 -0.057 0.000 1.374 72 I CB -0.201 37.757 38.000 -0.070 0.000 1.057 72 I HN 0.026 nan 8.210 nan 0.000 0.413 73 R N 0.788 121.258 120.500 -0.049 0.000 2.120 73 R HA -0.047 4.287 4.340 -0.010 0.000 0.234 73 R C 2.048 178.328 176.300 -0.033 0.000 1.123 73 R CA 1.393 57.469 56.100 -0.041 0.000 0.975 73 R CB -0.770 29.506 30.300 -0.039 0.000 0.866 73 R HN 0.364 nan 8.270 nan 0.000 0.446 74 A N 0.612 123.412 122.820 -0.033 0.000 2.218 74 A HA -0.023 4.291 4.320 -0.010 0.000 0.209 74 A C 0.570 178.140 177.584 -0.024 0.000 1.168 74 A CA -0.091 51.930 52.037 -0.027 0.000 0.804 74 A CB -0.011 18.972 19.000 -0.027 0.000 0.834 74 A HN 0.112 nan 8.150 nan 0.000 0.482 75 D N -0.393 119.991 120.400 -0.026 0.000 2.225 75 D HA 0.355 4.989 4.640 -0.010 0.000 0.248 75 D C 1.387 177.676 176.300 -0.018 0.000 1.096 75 D CA 0.419 54.406 54.000 -0.022 0.000 0.863 75 D CB 1.609 42.394 40.800 -0.025 0.000 1.156 75 D HN 0.048 nan 8.370 nan 0.000 0.450 76 G N 3.598 112.390 108.800 -0.013 0.000 2.721 76 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.218 76 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.218 76 G C 1.380 176.275 174.900 -0.009 0.000 1.265 76 G CA 1.738 46.832 45.100 -0.010 0.000 0.796 76 G HN 0.653 nan 8.290 nan 0.000 0.620 77 A N -0.349 122.468 122.820 -0.006 0.000 1.978 77 A HA 0.059 4.373 4.320 -0.010 0.000 0.220 77 A C 2.478 180.060 177.584 -0.004 0.000 1.170 77 A CA 2.060 54.096 52.037 -0.001 0.000 0.636 77 A CB -0.274 18.729 19.000 0.005 0.000 0.810 77 A HN 0.448 nan 8.150 nan 0.000 0.448 78 M N -0.176 119.417 119.600 -0.011 0.000 2.486 78 M HA -0.070 4.404 4.480 -0.010 0.000 0.264 78 M C 2.282 178.564 176.300 -0.030 0.000 1.125 78 M CA 0.930 56.218 55.300 -0.020 0.000 1.144 78 M CB -0.080 32.502 32.600 -0.030 0.000 1.353 78 M HN 0.623 nan 8.290 nan 0.000 0.466 79 S N 1.366 117.049 115.700 -0.028 0.000 2.409 79 S HA -0.230 4.234 4.470 -0.010 0.000 0.237 79 S C 1.503 176.081 174.600 -0.037 0.000 1.060 79 S CA 1.509 59.690 58.200 -0.032 0.000 1.052 79 S CB -0.797 62.389 63.200 -0.024 0.000 0.871 79 S HN 0.510 nan 8.310 nan 0.000 0.465 80 A N 0.479 123.280 122.820 -0.031 0.000 2.988 80 A HA 0.663 4.977 4.320 -0.010 0.000 0.288 80 A C -0.080 177.475 177.584 -0.049 0.000 1.385 80 A CA -0.522 51.495 52.037 -0.034 0.000 1.001 80 A CB -0.335 18.654 19.000 -0.019 0.000 1.071 80 A HN 0.421 nan 8.150 nan 0.000 0.608 81 L N 1.781 122.962 121.223 -0.071 0.000 2.287 81 L HA 0.464 4.798 4.340 -0.010 0.000 0.287 81 L C -2.241 174.517 176.870 -0.186 0.000 1.022 81 L CA -2.037 52.742 54.840 -0.102 0.000 0.814 81 L CB 1.539 43.550 42.059 -0.080 0.000 1.217 81 L HN 0.106 nan 8.230 nan 0.000 0.420 82 P HA 0.064 nan 4.420 nan 0.000 0.267 82 P C -1.113 175.786 177.300 -0.668 0.000 1.205 82 P CA 0.010 62.803 63.100 -0.513 0.000 0.765 82 P CB 0.988 32.262 31.700 -0.711 0.000 0.828 83 V N 5.364 125.012 119.914 -0.443 0.000 2.443 83 V HA 0.211 4.325 4.120 -0.010 0.000 0.293 83 V C 0.090 176.075 176.094 -0.182 0.000 1.021 83 V CA -0.756 61.374 62.300 -0.283 0.000 0.848 83 V CB 1.651 33.391 31.823 -0.137 0.000 0.998 83 V HN 0.407 nan 8.190 nan 0.000 0.424 84 L N 6.733 127.916 121.223 -0.067 0.000 2.265 84 L HA 0.593 4.927 4.340 -0.010 0.000 0.289 84 L C -0.128 176.815 176.870 0.123 0.000 1.033 84 L CA -0.006 54.880 54.840 0.076 0.000 0.814 84 L CB 1.161 43.366 42.059 0.244 0.000 1.203 84 L HN 0.496 nan 8.230 nan 0.000 0.423 85 M N 5.621 125.318 119.600 0.161 0.000 2.146 85 M HA 0.310 4.784 4.480 -0.010 0.000 0.357 85 M C -0.619 175.853 176.300 0.286 0.000 1.261 85 M CA -0.303 55.152 55.300 0.258 0.000 1.106 85 M CB 1.205 34.032 32.600 0.377 0.000 1.612 85 M HN 0.240 nan 8.290 nan 0.000 0.470 86 V N 2.958 123.057 119.914 0.308 0.000 2.333 86 V HA 0.367 4.481 4.120 -0.010 0.000 0.274 86 V C 0.449 176.740 176.094 0.329 0.000 1.028 86 V CA -0.497 61.985 62.300 0.302 0.000 0.851 86 V CB 1.246 33.266 31.823 0.328 0.000 1.000 86 V HN 0.935 nan 8.190 nan 0.000 0.456 87 T N 3.385 118.075 114.554 0.227 0.000 2.940 87 T HA 0.662 5.006 4.350 -0.010 0.000 0.288 87 T C 0.954 175.687 174.700 0.056 0.000 1.033 87 T CA 0.294 62.421 62.100 0.044 0.000 1.033 87 T CB 1.943 70.653 68.868 -0.264 0.000 1.079 87 T HN 0.697 nan 8.240 nan 0.000 0.496 88 A N 1.944 124.756 122.820 -0.014 0.000 2.044 88 A HA 0.389 4.703 4.320 -0.010 0.000 0.213 88 A C 0.703 178.276 177.584 -0.018 0.000 1.169 88 A CA 0.375 52.420 52.037 0.013 0.000 0.724 88 A CB -0.122 18.888 19.000 0.016 0.000 0.840 88 A HN 0.716 nan 8.150 nan 0.000 0.463 89 E N -1.055 119.096 120.200 -0.082 0.000 2.248 89 E HA 0.640 4.985 4.350 -0.010 0.000 0.267 89 E C -0.343 176.196 176.600 -0.103 0.000 0.877 89 E CA -0.096 56.256 56.400 -0.080 0.000 0.759 89 E CB 1.683 31.323 29.700 -0.101 0.000 1.182 89 E HN 0.098 nan 8.360 nan 0.000 0.418 90 A N 4.894 127.685 122.820 -0.047 0.000 2.840 90 A HA 0.149 4.463 4.320 -0.010 0.000 0.269 90 A C -0.327 177.193 177.584 -0.108 0.000 1.439 90 A CA -0.369 51.644 52.037 -0.040 0.000 1.083 90 A CB -0.962 18.066 19.000 0.047 0.000 1.019 90 A HN 0.452 nan 8.150 nan 0.000 0.607 91 K N 0.216 120.522 120.400 -0.157 0.000 2.322 91 K HA 0.250 4.564 4.320 -0.010 0.000 0.283 91 K C 0.786 177.276 176.600 -0.183 0.000 1.042 91 K CA -0.278 55.920 56.287 -0.147 0.000 0.958 91 K CB 0.979 33.398 32.500 -0.136 0.000 0.984 91 K HN 0.371 nan 8.250 nan 0.000 0.473 92 K N 2.634 122.953 120.400 -0.135 0.000 2.089 92 K HA -0.283 4.031 4.320 -0.010 0.000 0.210 92 K C 1.225 177.749 176.600 -0.125 0.000 1.048 92 K CA 1.744 57.952 56.287 -0.132 0.000 0.926 92 K CB -0.279 32.170 32.500 -0.084 0.000 0.714 92 K HN 0.736 nan 8.250 nan 0.000 0.448 93 E N 1.748 121.889 120.200 -0.098 0.000 2.118 93 E HA -0.219 4.125 4.350 -0.010 0.000 0.195 93 E C 1.464 178.024 176.600 -0.066 0.000 0.992 93 E CA 1.632 57.996 56.400 -0.060 0.000 0.804 93 E CB -0.762 28.919 29.700 -0.032 0.000 0.741 93 E HN 0.620 nan 8.360 nan 0.000 0.458 94 N N 1.050 119.645 118.700 -0.175 0.000 2.051 94 N HA -0.048 4.686 4.740 -0.010 0.000 0.192 94 N C 2.265 177.628 175.510 -0.245 0.000 1.049 94 N CA 1.279 54.140 53.050 -0.316 0.000 0.845 94 N CB -0.210 37.820 38.487 -0.762 0.000 1.031 94 N HN 0.062 nan 8.380 nan 0.000 0.425 95 I N 1.275 121.632 120.570 -0.355 0.000 2.185 95 I HA -0.307 3.857 4.170 -0.010 0.000 0.246 95 I C 1.980 177.980 176.117 -0.195 0.000 1.088 95 I CA 1.273 62.326 61.300 -0.411 0.000 1.347 95 I CB -0.400 37.269 38.000 -0.551 0.000 1.041 95 I HN 0.211 nan 8.210 nan 0.000 0.415 96 I N 0.532 121.032 120.570 -0.117 0.000 2.286 96 I HA -0.199 3.965 4.170 -0.010 0.000 0.245 96 I C 2.816 178.937 176.117 0.006 0.000 1.104 96 I CA 1.099 62.370 61.300 -0.049 0.000 1.397 96 I CB -0.448 37.529 38.000 -0.038 0.000 1.072 96 I HN 0.161 nan 8.210 nan 0.000 0.417 97 A N 0.890 123.740 122.820 0.050 0.000 1.933 97 A HA -0.158 4.156 4.320 -0.010 0.000 0.218 97 A C 2.529 180.191 177.584 0.131 0.000 1.175 97 A CA 1.842 53.943 52.037 0.107 0.000 0.628 97 A CB -0.751 18.362 19.000 0.188 0.000 0.814 97 A HN 0.425 nan 8.150 nan 0.000 0.444 98 A N -0.291 122.645 122.820 0.192 0.000 1.930 98 A HA 0.202 4.516 4.320 -0.010 0.000 0.217 98 A C 2.461 180.098 177.584 0.088 0.000 1.175 98 A CA 1.967 54.120 52.037 0.194 0.000 0.627 98 A CB -0.850 18.314 19.000 0.273 0.000 0.815 98 A HN 0.966 nan 8.150 nan 0.000 0.443 99 A N -1.260 121.589 122.820 0.048 0.000 1.872 99 A HA -0.114 4.200 4.320 -0.010 0.000 0.214 99 A C 2.102 179.698 177.584 0.021 0.000 1.187 99 A CA 1.485 53.539 52.037 0.029 0.000 0.614 99 A CB -0.473 18.532 19.000 0.009 0.000 0.826 99 A HN 0.421 nan 8.150 nan 0.000 0.442 100 Q N -0.256 119.555 119.800 0.019 0.000 2.135 100 Q HA -0.141 4.193 4.340 -0.010 0.000 0.204 100 Q C 2.258 178.262 176.000 0.008 0.000 0.981 100 Q CA 1.679 57.489 55.803 0.012 0.000 0.856 100 Q CB -0.777 27.969 28.738 0.013 0.000 0.902 100 Q HN 0.659 nan 8.270 nan 0.000 0.425 101 A N -0.471 122.357 122.820 0.013 0.000 2.119 101 A HA 0.214 4.528 4.320 -0.010 0.000 0.217 101 A C 1.404 178.983 177.584 -0.010 0.000 1.153 101 A CA 1.308 53.343 52.037 -0.003 0.000 0.692 101 A CB -0.218 18.776 19.000 -0.009 0.000 0.799 101 A HN 0.456 nan 8.150 nan 0.000 0.458 102 G N -2.192 106.607 108.800 -0.001 0.000 2.167 102 G HA2 0.220 4.174 3.960 -0.010 0.000 0.194 102 G HA3 0.220 4.174 3.960 -0.010 0.000 0.194 102 G C 0.222 175.113 174.900 -0.015 0.000 1.027 102 G CA 0.130 45.224 45.100 -0.010 0.000 0.717 102 G HN 1.436 nan 8.290 nan 0.000 0.501 103 A N -0.083 122.741 122.820 0.007 0.000 2.351 103 A HA 0.757 5.071 4.320 -0.010 0.000 0.257 103 A C 1.502 179.084 177.584 -0.003 0.000 1.087 103 A CA 0.896 52.938 52.037 0.009 0.000 0.798 103 A CB 0.581 19.623 19.000 0.070 0.000 1.033 103 A HN 0.991 nan 8.150 nan 0.000 0.488 104 S N 0.140 115.813 115.700 -0.044 0.000 2.562 104 S HA 0.403 4.867 4.470 -0.010 0.000 0.221 104 S C 0.864 175.459 174.600 -0.008 0.000 0.975 104 S CA 0.644 58.810 58.200 -0.057 0.000 0.918 104 S CB -0.218 62.887 63.200 -0.158 0.000 0.772 104 S HN 1.586 nan 8.310 nan 0.000 0.531 105 G N 0.356 109.183 108.800 0.045 0.000 2.323 105 G HA2 0.459 4.413 3.960 -0.010 0.000 0.291 105 G HA3 0.459 4.413 3.960 -0.010 0.000 0.291 105 G C -2.094 172.919 174.900 0.190 0.000 1.278 105 G CA -0.564 44.590 45.100 0.090 0.000 0.860 105 G HN 0.380 nan 8.290 nan 0.000 0.504 106 Y N -2.429 117.869 120.300 -0.002 0.000 2.604 106 Y HA 0.816 5.360 4.550 -0.009 0.000 0.331 106 Y C -1.671 174.211 175.900 -0.029 0.000 1.158 106 Y CA -1.427 56.681 58.100 0.013 0.000 1.056 106 Y CB 1.480 39.953 38.460 0.022 0.000 1.330 106 Y HN 1.303 nan 8.280 nan 0.000 0.457 107 V N 3.144 122.939 119.914 -0.197 0.000 2.851 107 V HA 0.716 4.830 4.120 -0.010 0.000 0.307 107 V C -1.616 174.498 176.094 0.033 0.000 1.129 107 V CA -0.747 61.372 62.300 -0.301 0.000 0.932 107 V CB 2.160 33.713 31.823 -0.449 0.000 1.024 107 V HN 0.897 nan 8.190 nan 0.000 0.426 108 V N 7.004 126.966 119.914 0.081 0.000 2.465 108 V HA 0.474 4.588 4.120 -0.010 0.000 0.279 108 V C 0.205 176.471 176.094 0.286 0.000 1.045 108 V CA -0.606 61.804 62.300 0.184 0.000 0.938 108 V CB 1.532 33.437 31.823 0.136 0.000 0.986 108 V HN 0.954 nan 8.190 nan 0.000 0.467 109 K N 5.834 126.384 120.400 0.250 0.000 2.098 109 K HA 0.668 4.982 4.320 -0.010 0.000 0.258 109 K C -2.634 173.992 176.600 0.044 0.000 0.973 109 K CA -1.604 54.767 56.287 0.140 0.000 0.898 109 K CB 1.186 33.718 32.500 0.054 0.000 1.057 109 K HN 0.442 nan 8.250 nan 0.000 0.447 110 P HA 0.178 nan 4.420 nan 0.000 0.278 110 P C -1.169 176.092 177.300 -0.065 0.000 1.238 110 P CA -0.374 62.627 63.100 -0.164 0.000 0.794 110 P CB 0.291 31.915 31.700 -0.126 0.000 0.955 111 F N -1.511 118.438 119.950 -0.002 0.000 2.577 111 F HA 0.658 5.178 4.527 -0.011 0.000 0.318 111 F C 0.287 176.076 175.800 -0.019 0.000 1.065 111 F CA -1.149 56.841 58.000 -0.016 0.000 0.929 111 F CB 0.493 39.475 39.000 -0.029 0.000 1.237 111 F HN 0.314 nan 8.300 nan 0.000 0.468 112 T N -1.331 113.376 114.554 0.255 0.000 2.824 112 T HA 0.579 4.923 4.350 -0.010 0.000 0.277 112 T C 1.131 175.949 174.700 0.197 0.000 0.975 112 T CA -0.170 62.022 62.100 0.155 0.000 0.966 112 T CB 1.275 70.191 68.868 0.080 0.000 1.054 112 T HN 0.993 nan 8.240 nan 0.000 0.533 113 A N 0.478 123.365 122.820 0.112 0.000 1.933 113 A HA 0.190 4.504 4.320 -0.010 0.000 0.218 113 A C 2.595 180.209 177.584 0.050 0.000 1.175 113 A CA 1.766 53.854 52.037 0.085 0.000 0.628 113 A CB -1.572 17.459 19.000 0.052 0.000 0.814 113 A HN 1.158 nan 8.150 nan 0.000 0.444 114 A N -0.782 122.062 122.820 0.041 0.000 1.845 114 A HA -0.112 4.202 4.320 -0.010 0.000 0.215 114 A C 2.326 179.907 177.584 -0.005 0.000 1.195 114 A CA 2.407 54.456 52.037 0.019 0.000 0.616 114 A CB -1.485 17.526 19.000 0.018 0.000 0.832 114 A HN 0.422 nan 8.150 nan 0.000 0.443 115 T N 0.258 114.813 114.554 0.002 0.000 2.665 115 T HA -0.206 4.138 4.350 -0.010 0.000 0.268 115 T C 1.847 176.462 174.700 -0.141 0.000 1.035 115 T CA 1.703 63.773 62.100 -0.049 0.000 1.151 115 T CB -0.524 68.342 68.868 -0.004 0.000 0.862 115 T HN 0.336 nan 8.240 nan 0.000 0.438 116 L N 1.422 122.553 121.223 -0.153 0.000 1.990 116 L HA -0.106 4.228 4.340 -0.010 0.000 0.213 116 L C 2.489 179.241 176.870 -0.197 0.000 1.072 116 L CA 2.115 56.784 54.840 -0.286 0.000 0.755 116 L CB -0.782 41.171 42.059 -0.176 0.000 0.889 116 L HN 0.303 nan 8.230 nan 0.000 0.432 117 E N -0.728 119.418 120.200 -0.091 0.000 2.130 117 E HA -0.277 4.067 4.350 -0.010 0.000 0.196 117 E C 1.943 178.514 176.600 -0.049 0.000 0.998 117 E CA 1.663 58.042 56.400 -0.036 0.000 0.806 117 E CB -0.081 29.634 29.700 0.024 0.000 0.738 117 E HN 0.706 nan 8.360 nan 0.000 0.459 118 E N 0.151 120.312 120.200 -0.066 0.000 2.028 118 E HA -0.173 4.171 4.350 -0.010 0.000 0.191 118 E C 2.217 178.756 176.600 -0.102 0.000 0.988 118 E CA 0.887 57.250 56.400 -0.062 0.000 0.799 118 E CB 0.032 29.695 29.700 -0.062 0.000 0.755 118 E HN 0.088 nan 8.360 nan 0.000 0.447 119 K N 0.637 120.942 120.400 -0.158 0.000 2.044 119 K HA -0.186 4.128 4.320 -0.010 0.000 0.210 119 K C 2.218 178.699 176.600 -0.200 0.000 1.049 119 K CA 0.914 57.089 56.287 -0.186 0.000 0.927 119 K CB -0.532 31.816 32.500 -0.253 0.000 0.713 119 K HN 0.076 nan 8.250 nan 0.000 0.443 120 L N 1.969 123.029 121.223 -0.272 0.000 2.017 120 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 120 L C 1.944 178.494 176.870 -0.533 0.000 1.073 120 L CA 1.541 56.074 54.840 -0.512 0.000 0.745 120 L CB -0.790 40.948 42.059 -0.535 0.000 0.894 120 L HN 0.168 nan 8.230 nan 0.000 0.432 121 N N -0.265 118.349 118.700 -0.143 0.000 2.069 121 N HA -0.239 4.495 4.740 -0.010 0.000 0.191 121 N C 1.851 177.386 175.510 0.042 0.000 1.031 121 N CA 1.270 54.364 53.050 0.073 0.000 0.852 121 N CB -0.251 38.292 38.487 0.094 0.000 1.018 121 N HN 0.194 nan 8.380 nan 0.000 0.423 122 K N 1.336 121.720 120.400 -0.026 0.000 2.057 122 K HA 0.050 4.364 4.320 -0.010 0.000 0.207 122 K C 1.857 178.456 176.600 -0.003 0.000 1.049 122 K CA 1.018 57.302 56.287 -0.005 0.000 0.931 122 K CB -0.528 31.957 32.500 -0.026 0.000 0.714 122 K HN 0.215 nan 8.250 nan 0.000 0.440 123 I N -0.020 120.506 120.570 -0.073 0.000 2.315 123 I HA -0.201 3.963 4.170 -0.010 0.000 0.248 123 I C 1.629 177.786 176.117 0.066 0.000 1.117 123 I CA 0.829 62.103 61.300 -0.042 0.000 1.404 123 I CB -0.290 37.673 38.000 -0.063 0.000 1.071 123 I HN 0.036 nan 8.210 nan 0.000 0.419 124 F N 1.080 121.106 119.950 0.127 0.000 2.186 124 F HA -0.176 4.345 4.527 -0.010 0.000 0.299 124 F C 2.559 178.404 175.800 0.074 0.000 1.090 124 F CA 1.179 59.246 58.000 0.112 0.000 1.307 124 F CB -0.948 38.123 39.000 0.118 0.000 1.019 124 F HN 0.149 nan 8.300 nan 0.000 0.489 125 E N 0.765 121.108 120.200 0.238 0.000 2.031 125 E HA -0.219 4.125 4.350 -0.010 0.000 0.193 125 E C 1.766 178.429 176.600 0.105 0.000 0.994 125 E CA 1.266 57.753 56.400 0.144 0.000 0.800 125 E CB -0.080 29.680 29.700 0.101 0.000 0.752 125 E HN 0.311 nan 8.360 nan 0.000 0.447 126 K N -0.092 120.360 120.400 0.087 0.000 2.574 126 K HA -0.039 4.275 4.320 -0.010 0.000 0.193 126 K C 1.235 177.875 176.600 0.066 0.000 1.035 126 K CA 0.407 56.730 56.287 0.061 0.000 0.982 126 K CB 0.184 32.707 32.500 0.040 0.000 0.795 126 K HN 0.270 nan 8.250 nan 0.000 0.491 127 L N -1.423 119.859 121.223 0.098 0.000 3.217 127 L HA 0.231 4.565 4.340 -0.010 0.000 0.288 127 L C 0.777 177.701 176.870 0.090 0.000 1.202 127 L CA -0.249 54.645 54.840 0.090 0.000 1.027 127 L CB 0.729 42.857 42.059 0.114 0.000 1.427 127 L HN 0.155 nan 8.230 nan 0.000 0.600 128 G N 2.548 111.405 108.800 0.096 0.000 2.379 128 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.297 128 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.297 128 G C 0.215 175.153 174.900 0.062 0.000 1.004 128 G CA 1.210 46.355 45.100 0.075 0.000 0.921 128 G HN 0.507 nan 8.290 nan 0.000 0.511 129 M N 0.000 119.652 119.600 0.087 0.000 2.572 129 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 129 M CA 0.000 55.312 55.300 0.020 0.000 0.988 129 M CB 0.000 32.637 32.600 0.061 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411