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 2idm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISXWNMP NMDGLELLKT IRADGAMSAL PVLMVIAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF 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 0.000 177.462 177.584 -0.203 0.000 1.274 2 A CA 0.000 51.947 52.037 -0.149 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 D N -0.088 120.265 120.400 -0.078 0.000 2.341 3 D HA 0.117 4.756 4.640 -0.002 0.000 0.235 3 D C 0.864 177.155 176.300 -0.014 0.000 1.265 3 D CA 0.620 54.578 54.000 -0.071 0.000 0.888 3 D CB 0.510 41.290 40.800 -0.034 0.000 1.192 3 D HN 0.412 nan 8.370 nan 0.000 0.462 4 K N 0.667 121.003 120.400 -0.107 0.000 2.487 4 K HA 0.001 4.320 4.320 -0.002 0.000 0.192 4 K C 0.787 177.424 176.600 0.063 0.000 1.027 4 K CA 0.226 56.396 56.287 -0.195 0.000 1.054 4 K CB 0.285 32.343 32.500 -0.735 0.000 0.824 4 K HN 0.368 nan 8.250 nan 0.000 0.510 5 E N 0.684 120.931 120.200 0.079 0.000 2.385 5 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 5 E C 0.488 177.193 176.600 0.175 0.000 1.013 5 E CA -0.040 56.418 56.400 0.096 0.000 0.866 5 E CB -0.036 29.686 29.700 0.037 0.000 0.832 5 E HN 0.145 nan 8.360 nan 0.000 0.500 6 L N 2.242 123.612 121.223 0.246 0.000 2.628 6 L HA -0.117 4.222 4.340 -0.002 0.000 0.292 6 L C 0.367 177.439 176.870 0.337 0.000 1.250 6 L CA 0.881 55.883 54.840 0.270 0.000 0.892 6 L CB 0.300 42.582 42.059 0.373 0.000 1.138 6 L HN -0.226 nan 8.230 nan 0.000 0.502 7 K N 4.586 125.083 120.400 0.161 0.000 2.285 7 K HA 0.257 4.576 4.320 -0.002 0.000 0.286 7 K C -1.038 175.690 176.600 0.213 0.000 1.072 7 K CA -0.479 55.881 56.287 0.121 0.000 0.913 7 K CB 0.310 32.684 32.500 -0.210 0.000 1.067 7 K HN 0.404 nan 8.250 nan 0.000 0.479 8 F N 3.417 123.481 119.950 0.191 0.000 2.399 8 F HA 0.369 4.895 4.527 -0.001 0.000 0.328 8 F C 0.318 176.338 175.800 0.366 0.000 1.084 8 F CA -0.813 57.345 58.000 0.262 0.000 1.053 8 F CB 0.955 40.017 39.000 0.104 0.000 1.209 8 F HN 0.217 nan 8.300 nan 0.000 0.502 9 L N 3.681 125.183 121.223 0.465 0.000 2.381 9 L HA 0.611 4.950 4.340 -0.002 0.000 0.274 9 L C -1.569 175.432 176.870 0.217 0.000 0.988 9 L CA -0.732 54.281 54.840 0.288 0.000 0.824 9 L CB 1.657 43.697 42.059 -0.032 0.000 1.263 9 L HN 0.295 nan 8.230 nan 0.000 0.410 10 V N 5.649 125.671 119.914 0.181 0.000 2.384 10 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 10 V C -0.114 176.035 176.094 0.091 0.000 1.020 10 V CA -0.572 61.818 62.300 0.150 0.000 0.850 10 V CB 1.870 33.783 31.823 0.149 0.000 0.987 10 V HN 0.498 nan 8.190 nan 0.000 0.436 11 V N 4.069 124.027 119.914 0.074 0.000 2.409 11 V HA 0.689 4.808 4.120 -0.002 0.000 0.291 11 V C -0.628 175.484 176.094 0.029 0.000 1.020 11 V CA -0.313 62.005 62.300 0.030 0.000 0.848 11 V CB 1.625 33.447 31.823 -0.001 0.000 0.990 11 V HN 0.928 nan 8.190 nan 0.000 0.430 12 D N 2.607 123.011 120.400 0.007 0.000 2.787 12 D HA 0.111 4.750 4.640 -0.002 0.000 0.215 12 D C -0.112 176.149 176.300 -0.066 0.000 1.246 12 D CA -0.284 53.700 54.000 -0.025 0.000 0.798 12 D CB 2.528 43.353 40.800 0.041 0.000 1.649 12 D HN 0.674 nan 8.370 nan 0.000 0.507 13 D N 1.171 121.449 120.400 -0.204 0.000 2.363 13 D HA -0.055 4.584 4.640 -0.002 0.000 0.226 13 D C 0.136 176.398 176.300 -0.064 0.000 1.020 13 D CA 0.190 54.074 54.000 -0.192 0.000 0.892 13 D CB 0.007 40.632 40.800 -0.292 0.000 0.900 13 D HN 0.039 nan 8.370 nan 0.000 0.531 14 F N 1.953 121.918 119.950 0.025 0.000 2.361 14 F HA 0.196 4.723 4.527 -0.000 0.000 0.364 14 F C 1.835 177.646 175.800 0.019 0.000 1.117 14 F CA -2.006 56.006 58.000 0.020 0.000 1.071 14 F CB 1.679 40.692 39.000 0.021 0.000 1.188 14 F HN -0.155 nan 8.300 nan 0.000 0.464 15 S N 0.561 116.386 115.700 0.209 0.000 2.382 15 S HA -0.173 4.296 4.470 -0.002 0.000 0.228 15 S C 1.776 176.432 174.600 0.092 0.000 1.027 15 S CA 1.759 60.029 58.200 0.118 0.000 0.991 15 S CB -0.643 62.606 63.200 0.082 0.000 0.823 15 S HN 0.604 nan 8.310 nan 0.000 0.469 16 T N 2.135 116.737 114.554 0.080 0.000 2.746 16 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 16 T C 1.716 176.442 174.700 0.043 0.000 1.039 16 T CA 1.792 63.912 62.100 0.033 0.000 1.142 16 T CB -0.452 68.405 68.868 -0.019 0.000 0.866 16 T HN 0.441 nan 8.240 nan 0.000 0.444 17 M N 1.222 120.883 119.600 0.101 0.000 2.175 17 M HA 0.040 4.519 4.480 -0.002 0.000 0.264 17 M C 2.067 178.407 176.300 0.066 0.000 1.063 17 M CA 1.415 56.766 55.300 0.084 0.000 1.119 17 M CB -0.289 32.413 32.600 0.170 0.000 1.377 17 M HN 0.014 nan 8.290 nan 0.000 0.415 18 R N -0.912 119.641 120.500 0.088 0.000 2.081 18 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 18 R C 2.319 178.650 176.300 0.051 0.000 1.131 18 R CA 1.552 57.697 56.100 0.076 0.000 0.960 18 R CB -0.538 29.810 30.300 0.079 0.000 0.856 18 R HN 0.265 nan 8.270 nan 0.000 0.436 19 R N 1.238 121.760 120.500 0.037 0.000 2.092 19 R HA -0.021 4.318 4.340 -0.002 0.000 0.231 19 R C 1.970 178.269 176.300 -0.003 0.000 1.119 19 R CA 1.144 57.256 56.100 0.020 0.000 0.970 19 R CB -0.455 29.854 30.300 0.015 0.000 0.864 19 R HN 0.170 nan 8.270 nan 0.000 0.440 20 I N -0.580 119.977 120.570 -0.021 0.000 2.163 20 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 20 I C 1.944 178.021 176.117 -0.067 0.000 1.085 20 I CA 1.251 62.511 61.300 -0.067 0.000 1.347 20 I CB -0.167 37.761 38.000 -0.121 0.000 1.044 20 I HN -0.028 nan 8.210 nan 0.000 0.408 21 V N 0.437 120.335 119.914 -0.028 0.000 2.358 21 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 21 V C 2.559 178.664 176.094 0.018 0.000 1.047 21 V CA 1.797 64.116 62.300 0.032 0.000 1.035 21 V CB -0.822 31.075 31.823 0.123 0.000 0.658 21 V HN 0.396 nan 8.190 nan 0.000 0.452 22 R N 0.298 120.810 120.500 0.020 0.000 2.081 22 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 22 R C 2.331 178.630 176.300 -0.001 0.000 1.131 22 R CA 1.757 57.865 56.100 0.014 0.000 0.960 22 R CB -0.405 29.915 30.300 0.034 0.000 0.856 22 R HN 0.566 nan 8.270 nan 0.000 0.436 23 N N 0.662 119.359 118.700 -0.005 0.000 2.120 23 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 23 N C 1.949 177.454 175.510 -0.008 0.000 1.024 23 N CA 1.168 54.213 53.050 -0.009 0.000 0.852 23 N CB -0.004 38.474 38.487 -0.017 0.000 1.003 23 N HN 0.242 nan 8.380 nan 0.000 0.424 24 L N 0.859 122.075 121.223 -0.012 0.000 2.046 24 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 24 L C 2.476 179.355 176.870 0.015 0.000 1.077 24 L CA 0.754 55.598 54.840 0.008 0.000 0.747 24 L CB -0.456 41.622 42.059 0.032 0.000 0.896 24 L HN 0.187 nan 8.230 nan 0.000 0.432 25 L N -0.060 121.146 121.223 -0.027 0.000 2.046 25 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 25 L C 2.701 179.603 176.870 0.053 0.000 1.077 25 L CA 1.285 56.083 54.840 -0.069 0.000 0.747 25 L CB -0.412 41.487 42.059 -0.267 0.000 0.896 25 L HN 0.210 nan 8.230 nan 0.000 0.432 26 K N 0.744 121.154 120.400 0.018 0.000 2.009 26 K HA -0.282 4.037 4.320 -0.002 0.000 0.210 26 K C 2.030 178.639 176.600 0.016 0.000 1.049 26 K CA 1.967 58.266 56.287 0.019 0.000 0.929 26 K CB -0.204 32.300 32.500 0.007 0.000 0.714 26 K HN 0.294 nan 8.250 nan 0.000 0.440 27 E N 0.229 120.440 120.200 0.017 0.000 2.130 27 E HA -0.204 4.145 4.350 -0.002 0.000 0.196 27 E C 1.618 178.229 176.600 0.019 0.000 0.998 27 E CA 1.393 57.800 56.400 0.012 0.000 0.806 27 E CB -0.122 29.585 29.700 0.013 0.000 0.738 27 E HN 0.433 nan 8.360 nan 0.000 0.459 28 L N -0.809 120.452 121.223 0.064 0.000 2.554 28 L HA 0.162 4.501 4.340 -0.002 0.000 0.226 28 L C 1.583 178.410 176.870 -0.073 0.000 1.137 28 L CA 0.532 55.425 54.840 0.087 0.000 0.863 28 L CB 0.130 42.353 42.059 0.274 0.000 0.985 28 L HN 0.507 nan 8.230 nan 0.000 0.451 29 G N -0.576 108.166 108.800 -0.096 0.000 2.179 29 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.220 29 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.220 29 G C 0.024 174.733 174.900 -0.318 0.000 0.990 29 G CA -0.655 44.304 45.100 -0.235 0.000 0.646 29 G HN 0.164 nan 8.290 nan 0.000 0.517 30 F N 2.191 122.071 119.950 -0.117 0.000 2.375 30 F HA 0.433 4.959 4.527 -0.002 0.000 0.362 30 F C 1.242 176.974 175.800 -0.114 0.000 1.129 30 F CA -0.689 57.221 58.000 -0.150 0.000 1.154 30 F CB 0.821 39.581 39.000 -0.399 0.000 1.205 30 F HN -0.039 nan 8.300 nan 0.000 0.513 31 N N 1.695 120.441 118.700 0.077 0.000 2.254 31 N HA -0.005 4.734 4.740 -0.002 0.000 0.190 31 N C -0.261 175.296 175.510 0.079 0.000 1.107 31 N CA 0.135 53.217 53.050 0.053 0.000 0.869 31 N CB 0.148 38.646 38.487 0.019 0.000 0.983 31 N HN 0.390 nan 8.380 nan 0.000 0.487 32 N N 0.987 119.765 118.700 0.130 0.000 2.767 32 N HA 0.248 4.987 4.740 -0.002 0.000 0.238 32 N C -1.291 174.336 175.510 0.195 0.000 1.083 32 N CA 0.065 53.197 53.050 0.136 0.000 0.964 32 N CB 0.928 39.502 38.487 0.145 0.000 1.252 32 N HN -0.177 nan 8.380 nan 0.000 0.512 33 V N 1.456 121.463 119.914 0.156 0.000 2.668 33 V HA 0.403 4.522 4.120 -0.002 0.000 0.304 33 V C -0.254 175.951 176.094 0.185 0.000 1.071 33 V CA -0.840 61.581 62.300 0.202 0.000 0.894 33 V CB 2.330 34.235 31.823 0.137 0.000 1.008 33 V HN 0.383 nan 8.190 nan 0.000 0.425 34 E N 2.679 123.038 120.200 0.264 0.000 2.299 34 E HA 0.704 5.053 4.350 -0.002 0.000 0.260 34 E C -1.160 175.560 176.600 0.199 0.000 0.944 34 E CA -0.846 55.697 56.400 0.238 0.000 0.815 34 E CB 3.067 32.975 29.700 0.347 0.000 1.252 34 E HN 0.702 nan 8.360 nan 0.000 0.418 35 E N -0.162 120.119 120.200 0.135 0.000 2.336 35 E HA 0.686 5.035 4.350 -0.002 0.000 0.267 35 E C -1.379 175.253 176.600 0.054 0.000 0.906 35 E CA -0.940 55.517 56.400 0.093 0.000 0.781 35 E CB 2.262 32.010 29.700 0.080 0.000 1.261 35 E HN 0.472 nan 8.360 nan 0.000 0.436 36 A N 1.204 124.042 122.820 0.029 0.000 2.449 36 A HA 0.365 4.684 4.320 -0.002 0.000 0.302 36 A C -0.153 177.431 177.584 0.000 0.000 1.048 36 A CA -0.542 51.494 52.037 -0.001 0.000 0.708 36 A CB 1.395 20.371 19.000 -0.040 0.000 1.274 36 A HN 0.752 nan 8.150 nan 0.000 0.410 37 E N 0.024 120.220 120.200 -0.006 0.000 2.479 37 E HA 0.151 4.500 4.350 -0.002 0.000 0.193 37 E C -0.846 175.732 176.600 -0.037 0.000 1.049 37 E CA 0.721 57.115 56.400 -0.010 0.000 0.870 37 E CB 0.239 29.941 29.700 0.002 0.000 0.944 37 E HN 0.837 nan 8.360 nan 0.000 0.492 38 D N -4.438 115.934 120.400 -0.046 0.000 2.798 38 D HA 0.094 4.733 4.640 -0.002 0.000 0.265 38 D C 0.778 177.038 176.300 -0.068 0.000 1.223 38 D CA -0.452 53.509 54.000 -0.065 0.000 0.743 38 D CB -0.060 40.704 40.800 -0.060 0.000 1.276 38 D HN -0.117 nan 8.370 nan 0.000 0.421 39 G N -0.266 108.485 108.800 -0.083 0.000 2.469 39 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 39 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 39 G C 1.292 176.147 174.900 -0.076 0.000 1.150 39 G CA 1.485 46.533 45.100 -0.087 0.000 0.763 39 G HN 0.364 nan 8.290 nan 0.000 0.561 40 V N 1.158 121.032 119.914 -0.066 0.000 2.261 40 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 40 V C 2.493 178.555 176.094 -0.053 0.000 1.047 40 V CA 2.318 64.585 62.300 -0.056 0.000 1.015 40 V CB -0.530 31.265 31.823 -0.046 0.000 0.642 40 V HN 0.414 nan 8.190 nan 0.000 0.446 41 D N -0.008 120.363 120.400 -0.049 0.000 2.144 41 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 41 D C 2.088 178.348 176.300 -0.066 0.000 0.984 41 D CA 1.443 55.417 54.000 -0.044 0.000 0.834 41 D CB -0.123 40.658 40.800 -0.031 0.000 0.955 41 D HN 0.381 nan 8.370 nan 0.000 0.465 42 A N 0.065 122.837 122.820 -0.080 0.000 1.858 42 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 42 A C 2.422 179.923 177.584 -0.137 0.000 1.190 42 A CA 1.264 53.230 52.037 -0.119 0.000 0.617 42 A CB -0.919 18.019 19.000 -0.104 0.000 0.827 42 A HN 0.346 nan 8.150 nan 0.000 0.443 43 L N -0.182 120.980 121.223 -0.102 0.000 2.083 43 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 43 L C 2.331 179.157 176.870 -0.074 0.000 1.083 43 L CA 1.088 55.874 54.840 -0.089 0.000 0.752 43 L CB -0.663 41.354 42.059 -0.070 0.000 0.899 43 L HN 0.378 nan 8.230 nan 0.000 0.433 44 N N 0.265 118.928 118.700 -0.061 0.000 2.104 44 N HA -0.185 4.554 4.740 -0.002 0.000 0.190 44 N C 1.807 177.292 175.510 -0.041 0.000 1.024 44 N CA 1.305 54.331 53.050 -0.040 0.000 0.853 44 N CB -0.106 38.363 38.487 -0.029 0.000 1.008 44 N HN 0.359 nan 8.380 nan 0.000 0.424 45 K N 0.659 121.014 120.400 -0.075 0.000 2.062 45 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 45 K C 2.186 178.700 176.600 -0.143 0.000 1.051 45 K CA 0.542 56.772 56.287 -0.094 0.000 0.941 45 K CB -0.122 32.279 32.500 -0.165 0.000 0.719 45 K HN 0.099 nan 8.250 nan 0.000 0.440 46 L N 1.030 122.118 121.223 -0.225 0.000 2.046 46 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 46 L C 2.377 179.232 176.870 -0.026 0.000 1.077 46 L CA 1.308 56.037 54.840 -0.185 0.000 0.747 46 L CB -0.351 41.603 42.059 -0.175 0.000 0.896 46 L HN 0.234 nan 8.230 nan 0.000 0.432 47 Q N -0.234 119.549 119.800 -0.028 0.000 2.297 47 Q HA -0.168 4.171 4.340 -0.002 0.000 0.208 47 Q C 2.183 178.202 176.000 0.031 0.000 0.981 47 Q CA 1.234 57.037 55.803 0.001 0.000 0.876 47 Q CB -0.259 28.473 28.738 -0.009 0.000 0.921 47 Q HN 0.550 nan 8.270 nan 0.000 0.446 48 A N 0.898 123.748 122.820 0.050 0.000 2.248 48 A HA 0.203 4.522 4.320 -0.002 0.000 0.210 48 A C 1.076 178.728 177.584 0.114 0.000 1.174 48 A CA 0.756 52.842 52.037 0.083 0.000 0.750 48 A CB -0.938 18.128 19.000 0.110 0.000 0.780 48 A HN 0.415 nan 8.150 nan 0.000 0.478 49 G N -2.750 106.127 108.800 0.127 0.000 2.901 49 G HA2 0.305 4.264 3.960 -0.002 0.000 0.654 49 G HA3 0.305 4.264 3.960 -0.002 0.000 0.654 49 G C 1.141 176.141 174.900 0.167 0.000 1.550 49 G CA 0.304 45.481 45.100 0.129 0.000 0.978 49 G HN 2.131 nan 8.290 nan 0.000 0.566 50 G N -1.590 107.274 108.800 0.107 0.000 2.175 50 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.244 50 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.244 50 G C 0.371 175.237 174.900 -0.057 0.000 0.982 50 G CA 1.109 46.219 45.100 0.016 0.000 0.641 50 G HN 1.626 nan 8.290 nan 0.000 0.527 51 Y N 0.133 120.445 120.300 0.019 0.000 2.310 51 Y HA 0.520 5.069 4.550 -0.002 0.000 0.326 51 Y C 1.465 177.361 175.900 -0.006 0.000 1.151 51 Y CA 0.536 58.646 58.100 0.018 0.000 1.195 51 Y CB 2.012 40.479 38.460 0.011 0.000 1.210 51 Y HN 0.106 nan 8.280 nan 0.000 0.483 52 G N 2.147 111.005 108.800 0.097 0.000 3.519 52 G HA2 0.263 4.222 3.960 -0.002 0.000 0.269 52 G HA3 0.263 4.222 3.960 -0.002 0.000 0.269 52 G C -1.018 173.867 174.900 -0.024 0.000 1.028 52 G CA 0.185 45.311 45.100 0.043 0.000 0.809 52 G HN 0.386 nan 8.290 nan 0.000 0.521 53 F N -0.026 119.764 119.950 -0.267 0.000 2.686 53 F HA 0.421 4.947 4.527 -0.001 0.000 0.315 53 F C -1.560 174.056 175.800 -0.307 0.000 1.088 53 F CA -1.028 56.688 58.000 -0.473 0.000 1.034 53 F CB 1.464 39.709 39.000 -1.258 0.000 1.280 53 F HN -0.109 nan 8.300 nan 0.000 0.463 54 V N 6.384 126.323 119.914 0.042 0.000 2.487 54 V HA 0.556 4.675 4.120 -0.002 0.000 0.298 54 V C -0.311 175.932 176.094 0.247 0.000 1.028 54 V CA -0.652 61.722 62.300 0.123 0.000 0.860 54 V CB 1.955 33.770 31.823 -0.014 0.000 0.991 54 V HN 0.558 nan 8.190 nan 0.000 0.427 55 I N 3.741 124.470 120.570 0.265 0.000 2.355 55 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 55 I C 0.152 176.363 176.117 0.156 0.000 0.999 55 I CA 0.161 61.602 61.300 0.235 0.000 1.163 55 I CB 1.778 39.925 38.000 0.246 0.000 1.316 55 I HN 0.689 nan 8.210 nan 0.000 0.454 59 N N 2.571 121.421 118.700 0.250 0.000 2.415 59 N HA 0.351 5.090 4.740 -0.002 0.000 0.250 59 N C -0.596 174.878 175.510 -0.060 0.000 1.127 59 N CA 0.453 53.571 53.050 0.114 0.000 0.945 59 N CB -0.088 38.529 38.487 0.217 0.000 1.196 59 N HN -0.045 nan 8.380 nan 0.000 0.499 60 M N 2.762 122.284 119.600 -0.131 0.000 2.484 60 M HA 0.417 4.896 4.480 -0.002 0.000 0.289 60 M C -2.648 173.570 176.300 -0.138 0.000 1.206 60 M CA -1.732 53.467 55.300 -0.168 0.000 0.892 60 M CB 2.541 35.044 32.600 -0.162 0.000 1.712 60 M HN 0.216 nan 8.290 nan 0.000 0.462 61 P HA 0.441 nan 4.420 nan 0.000 0.281 61 P C -0.450 176.802 177.300 -0.080 0.000 1.249 61 P CA 0.070 63.119 63.100 -0.086 0.000 0.810 61 P CB 0.694 32.353 31.700 -0.068 0.000 1.008 62 N N -0.682 117.979 118.700 -0.064 0.000 3.834 62 N HA -0.210 4.529 4.740 -0.002 0.000 0.233 62 N C -0.036 175.429 175.510 -0.075 0.000 0.206 62 N CA 1.184 54.198 53.050 -0.059 0.000 3.376 62 N CB -1.247 37.207 38.487 -0.056 0.000 1.283 62 N HN 0.443 nan 8.380 nan 0.000 0.267 63 M N 3.121 122.667 119.600 -0.091 0.000 2.043 63 M HA 0.186 4.665 4.480 -0.002 0.000 0.322 63 M C -0.951 175.257 176.300 -0.153 0.000 0.962 63 M CA -0.584 54.648 55.300 -0.112 0.000 0.927 63 M CB 0.813 33.353 32.600 -0.101 0.000 1.466 63 M HN 0.342 nan 8.290 nan 0.000 0.412 64 D N 3.135 123.417 120.400 -0.197 0.000 2.372 64 D HA 0.164 4.803 4.640 -0.002 0.000 0.243 64 D C 1.253 177.347 176.300 -0.344 0.000 1.297 64 D CA -0.029 53.799 54.000 -0.286 0.000 0.958 64 D CB 0.223 40.799 40.800 -0.373 0.000 1.114 64 D HN 0.638 nan 8.370 nan 0.000 0.496 65 G N -1.056 107.469 108.800 -0.460 0.000 2.432 65 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 65 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 65 G C 1.291 175.924 174.900 -0.446 0.000 1.135 65 G CA 0.800 45.673 45.100 -0.378 0.000 0.767 65 G HN 0.411 nan 8.290 nan 0.000 0.550 66 L N 0.745 121.517 121.223 -0.752 0.000 2.017 66 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 66 L C 2.621 179.319 176.870 -0.287 0.000 1.073 66 L CA 2.091 56.590 54.840 -0.568 0.000 0.745 66 L CB -0.660 40.992 42.059 -0.678 0.000 0.894 66 L HN 0.376 nan 8.230 nan 0.000 0.432 67 E N -0.690 119.351 120.200 -0.264 0.000 2.077 67 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 67 E C 2.123 178.639 176.600 -0.140 0.000 0.989 67 E CA 1.305 57.603 56.400 -0.169 0.000 0.800 67 E CB -0.391 29.219 29.700 -0.150 0.000 0.746 67 E HN 0.435 nan 8.360 nan 0.000 0.452 68 L N 1.323 122.453 121.223 -0.154 0.000 1.989 68 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 68 L C 2.260 179.069 176.870 -0.102 0.000 1.071 68 L CA 1.442 56.210 54.840 -0.119 0.000 0.749 68 L CB -0.624 41.364 42.059 -0.119 0.000 0.890 68 L HN 0.160 nan 8.230 nan 0.000 0.431 69 L N -0.154 121.004 121.223 -0.107 0.000 2.043 69 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 69 L C 2.436 179.264 176.870 -0.070 0.000 1.075 69 L CA 1.991 56.785 54.840 -0.078 0.000 0.752 69 L CB -0.852 41.171 42.059 -0.060 0.000 0.891 69 L HN 0.323 nan 8.230 nan 0.000 0.432 70 K N -1.340 119.014 120.400 -0.077 0.000 2.057 70 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 70 K C 1.878 178.443 176.600 -0.058 0.000 1.050 70 K CA 1.808 58.057 56.287 -0.062 0.000 0.935 70 K CB -0.404 32.057 32.500 -0.064 0.000 0.715 70 K HN 0.413 nan 8.250 nan 0.000 0.439 71 T N 1.792 116.307 114.554 -0.066 0.000 2.788 71 T HA -0.076 4.273 4.350 -0.002 0.000 0.268 71 T C 1.922 176.589 174.700 -0.055 0.000 1.044 71 T CA 0.999 63.064 62.100 -0.058 0.000 1.139 71 T CB -0.133 68.698 68.868 -0.063 0.000 0.867 71 T HN 0.130 nan 8.240 nan 0.000 0.454 72 I N 0.501 121.033 120.570 -0.062 0.000 2.163 72 I HA -0.128 4.041 4.170 -0.002 0.000 0.240 72 I C 2.818 178.903 176.117 -0.053 0.000 1.081 72 I CA 1.020 62.284 61.300 -0.060 0.000 1.353 72 I CB -0.257 37.700 38.000 -0.071 0.000 1.054 72 I HN 0.028 nan 8.210 nan 0.000 0.407 73 R N 0.926 121.394 120.500 -0.053 0.000 2.152 73 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 73 R C 2.050 178.327 176.300 -0.039 0.000 1.117 73 R CA 1.440 57.512 56.100 -0.046 0.000 0.981 73 R CB -0.647 29.627 30.300 -0.043 0.000 0.870 73 R HN 0.377 nan 8.270 nan 0.000 0.451 74 A N 0.772 123.569 122.820 -0.038 0.000 2.218 74 A HA -0.042 4.277 4.320 -0.002 0.000 0.209 74 A C 0.585 178.151 177.584 -0.030 0.000 1.168 74 A CA -0.075 51.943 52.037 -0.032 0.000 0.804 74 A CB 0.021 19.002 19.000 -0.032 0.000 0.834 74 A HN 0.052 nan 8.150 nan 0.000 0.482 75 D N 0.509 120.890 120.400 -0.033 0.000 2.374 75 D HA 0.263 4.902 4.640 -0.002 0.000 0.240 75 D C 1.485 177.771 176.300 -0.024 0.000 1.229 75 D CA 0.523 54.506 54.000 -0.028 0.000 0.895 75 D CB 0.847 41.628 40.800 -0.032 0.000 1.046 75 D HN 0.131 nan 8.370 nan 0.000 0.498 76 G N 3.552 112.340 108.800 -0.019 0.000 2.596 76 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.223 76 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.223 76 G C 1.316 176.208 174.900 -0.014 0.000 1.120 76 G CA 1.139 46.230 45.100 -0.016 0.000 0.752 76 G HN 0.612 nan 8.290 nan 0.000 0.596 77 A N 0.249 123.062 122.820 -0.012 0.000 2.123 77 A HA 0.359 4.678 4.320 -0.002 0.000 0.214 77 A C 2.078 179.657 177.584 -0.008 0.000 1.152 77 A CA 1.473 53.506 52.037 -0.007 0.000 0.728 77 A CB -0.188 18.811 19.000 -0.002 0.000 0.814 77 A HN 0.681 nan 8.150 nan 0.000 0.464 78 M N -1.818 117.771 119.600 -0.017 0.000 2.625 78 M HA 0.219 4.698 4.480 -0.002 0.000 0.396 78 M C 0.950 177.226 176.300 -0.039 0.000 1.174 78 M CA 0.632 55.918 55.300 -0.024 0.000 0.898 78 M CB -0.033 32.553 32.600 -0.024 0.000 1.450 78 M HN 0.169 nan 8.290 nan 0.000 0.522 79 S N 1.136 116.816 115.700 -0.034 0.000 2.419 79 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 79 S C 1.677 176.248 174.600 -0.048 0.000 1.019 79 S CA 1.307 59.484 58.200 -0.039 0.000 0.982 79 S CB -0.432 62.749 63.200 -0.030 0.000 0.789 79 S HN 0.672 nan 8.310 nan 0.000 0.490 80 A N 0.262 123.054 122.820 -0.047 0.000 2.275 80 A HA 0.508 4.828 4.320 -0.002 0.000 0.212 80 A C 0.635 178.166 177.584 -0.088 0.000 1.201 80 A CA -0.435 51.569 52.037 -0.055 0.000 0.843 80 A CB -0.325 18.654 19.000 -0.035 0.000 0.873 80 A HN 0.450 nan 8.150 nan 0.000 0.492 81 L N 1.477 122.641 121.223 -0.098 0.000 2.559 81 L HA 0.207 4.546 4.340 -0.002 0.000 0.274 81 L C -2.445 174.273 176.870 -0.255 0.000 1.205 81 L CA -1.382 53.370 54.840 -0.147 0.000 0.907 81 L CB 0.224 42.217 42.059 -0.111 0.000 1.153 81 L HN -0.005 nan 8.230 nan 0.000 0.490 82 P HA 0.106 nan 4.420 nan 0.000 0.267 82 P C -1.309 175.547 177.300 -0.741 0.000 1.209 82 P CA 0.070 62.718 63.100 -0.753 0.000 0.763 82 P CB 0.719 31.579 31.700 -1.399 0.000 0.816 83 V N 5.416 125.066 119.914 -0.440 0.000 2.447 83 V HA 0.255 4.374 4.120 -0.002 0.000 0.292 83 V C -0.372 175.684 176.094 -0.064 0.000 1.021 83 V CA -0.651 61.524 62.300 -0.208 0.000 0.850 83 V CB 1.662 33.423 31.823 -0.104 0.000 1.005 83 V HN 0.330 nan 8.190 nan 0.000 0.426 84 L N 6.276 127.549 121.223 0.084 0.000 2.282 84 L HA 0.651 4.990 4.340 -0.002 0.000 0.288 84 L C -0.226 176.729 176.870 0.141 0.000 1.033 84 L CA 0.061 54.992 54.840 0.151 0.000 0.807 84 L CB 1.296 43.496 42.059 0.236 0.000 1.209 84 L HN 0.504 nan 8.230 nan 0.000 0.423 85 M N 5.265 124.969 119.600 0.173 0.000 2.209 85 M HA 0.381 4.860 4.480 -0.002 0.000 0.355 85 M C -0.827 175.592 176.300 0.199 0.000 1.171 85 M CA -0.440 54.996 55.300 0.226 0.000 1.069 85 M CB 1.571 34.373 32.600 0.335 0.000 1.622 85 M HN 0.285 nan 8.290 nan 0.000 0.459 86 V N 5.894 125.934 119.914 0.210 0.000 2.370 86 V HA 0.534 4.653 4.120 -0.002 0.000 0.279 86 V C 0.121 176.366 176.094 0.251 0.000 1.029 86 V CA -0.663 61.755 62.300 0.198 0.000 0.870 86 V CB 1.312 33.303 31.823 0.279 0.000 0.984 86 V HN 0.785 nan 8.190 nan 0.000 0.451 87 I N 2.023 122.709 120.570 0.193 0.000 2.740 87 I HA 0.777 4.946 4.170 -0.002 0.000 0.303 87 I C 0.956 177.139 176.117 0.111 0.000 1.044 87 I CA -0.889 60.490 61.300 0.131 0.000 1.064 87 I CB 2.330 40.323 38.000 -0.011 0.000 1.249 87 I HN 0.513 nan 8.210 nan 0.000 0.433 88 A N 3.246 126.115 122.820 0.082 0.000 2.016 88 A HA 0.161 4.480 4.320 -0.002 0.000 0.217 88 A C 0.700 178.313 177.584 0.049 0.000 1.162 88 A CA 1.002 53.089 52.037 0.084 0.000 0.662 88 A CB -0.266 18.791 19.000 0.095 0.000 0.812 88 A HN 0.902 nan 8.150 nan 0.000 0.450 89 E N -2.675 117.531 120.200 0.010 0.000 2.413 89 E HA 0.543 4.892 4.350 -0.002 0.000 0.277 89 E C -1.019 175.578 176.600 -0.005 0.000 0.958 89 E CA -0.370 56.033 56.400 0.005 0.000 0.779 89 E CB 1.770 31.467 29.700 -0.005 0.000 1.278 89 E HN 0.114 nan 8.360 nan 0.000 0.456 90 A N 2.162 124.991 122.820 0.016 0.000 3.077 90 A HA 0.128 4.448 4.320 -0.002 0.000 0.255 90 A C -0.189 177.391 177.584 -0.007 0.000 1.728 90 A CA 0.088 52.148 52.037 0.037 0.000 1.383 90 A CB -0.558 18.480 19.000 0.062 0.000 1.097 90 A HN 0.289 nan 8.150 nan 0.000 0.634 91 K N 0.664 121.026 120.400 -0.064 0.000 2.262 91 K HA 0.147 4.466 4.320 -0.002 0.000 0.282 91 K C 0.731 177.253 176.600 -0.130 0.000 1.066 91 K CA -0.452 55.781 56.287 -0.091 0.000 0.901 91 K CB 1.233 33.667 32.500 -0.110 0.000 1.089 91 K HN 0.279 nan 8.250 nan 0.000 0.476 92 K N 2.263 122.604 120.400 -0.099 0.000 2.173 92 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 92 K C 1.245 177.752 176.600 -0.154 0.000 1.046 92 K CA 1.648 57.862 56.287 -0.121 0.000 0.929 92 K CB 0.130 32.582 32.500 -0.081 0.000 0.720 92 K HN 0.502 nan 8.250 nan 0.000 0.453 93 E N 0.407 120.527 120.200 -0.133 0.000 2.007 93 E HA -0.253 4.096 4.350 -0.002 0.000 0.203 93 E C 1.796 178.280 176.600 -0.193 0.000 1.020 93 E CA 1.239 57.566 56.400 -0.122 0.000 0.845 93 E CB -0.947 28.702 29.700 -0.085 0.000 0.779 93 E HN 0.382 nan 8.360 nan 0.000 0.466 94 N N 1.365 119.871 118.700 -0.323 0.000 2.060 94 N HA -0.183 4.556 4.740 -0.002 0.000 0.195 94 N C 2.034 177.185 175.510 -0.598 0.000 1.028 94 N CA 1.375 54.014 53.050 -0.686 0.000 0.861 94 N CB -0.354 37.514 38.487 -1.031 0.000 1.029 94 N HN 0.169 nan 8.380 nan 0.000 0.428 95 I N 0.606 120.897 120.570 -0.464 0.000 2.142 95 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 95 I C 2.177 178.013 176.117 -0.468 0.000 1.078 95 I CA 0.728 61.699 61.300 -0.550 0.000 1.343 95 I CB -0.248 37.400 38.000 -0.586 0.000 1.046 95 I HN 0.126 nan 8.210 nan 0.000 0.405 96 I N 1.146 121.524 120.570 -0.319 0.000 2.226 96 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 96 I C 2.855 178.883 176.117 -0.148 0.000 1.100 96 I CA 1.680 62.842 61.300 -0.230 0.000 1.374 96 I CB -1.498 36.410 38.000 -0.153 0.000 1.057 96 I HN 0.189 nan 8.210 nan 0.000 0.413 97 A N 0.785 123.552 122.820 -0.089 0.000 1.933 97 A HA -0.091 4.229 4.320 -0.002 0.000 0.218 97 A C 2.568 180.194 177.584 0.070 0.000 1.175 97 A CA 1.796 53.849 52.037 0.027 0.000 0.628 97 A CB -0.638 18.450 19.000 0.147 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.115 122.734 122.820 0.048 0.000 1.898 98 A HA 0.186 4.505 4.320 -0.002 0.000 0.216 98 A C 2.495 180.070 177.584 -0.014 0.000 1.181 98 A CA 1.977 54.084 52.037 0.117 0.000 0.620 98 A CB -0.960 18.101 19.000 0.103 0.000 0.819 98 A HN 1.011 nan 8.150 nan 0.000 0.442 99 A N -0.778 121.957 122.820 -0.142 0.000 1.898 99 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 99 A C 2.140 179.678 177.584 -0.077 0.000 1.181 99 A CA 1.519 53.470 52.037 -0.143 0.000 0.620 99 A CB -0.526 18.326 19.000 -0.245 0.000 0.819 99 A HN 0.623 nan 8.150 nan 0.000 0.442 100 Q N -0.707 119.054 119.800 -0.066 0.000 2.084 100 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 100 Q C 2.182 178.168 176.000 -0.023 0.000 0.978 100 Q CA 1.388 57.166 55.803 -0.041 0.000 0.844 100 Q CB -0.368 28.350 28.738 -0.034 0.000 0.898 100 Q HN 0.653 nan 8.270 nan 0.000 0.426 101 A N 0.161 122.977 122.820 -0.007 0.000 2.239 101 A HA 0.217 4.536 4.320 -0.002 0.000 0.209 101 A C 1.338 178.912 177.584 -0.016 0.000 1.171 101 A CA 0.930 52.962 52.037 -0.007 0.000 0.768 101 A CB -0.401 18.602 19.000 0.006 0.000 0.790 101 A HN 0.497 nan 8.150 nan 0.000 0.478 102 G N -2.054 106.735 108.800 -0.019 0.000 2.130 102 G HA2 0.143 4.102 3.960 -0.002 0.000 0.216 102 G HA3 0.143 4.102 3.960 -0.002 0.000 0.216 102 G C 0.304 175.192 174.900 -0.019 0.000 0.999 102 G CA 0.127 45.213 45.100 -0.024 0.000 0.686 102 G HN 1.594 nan 8.290 nan 0.000 0.515 103 A N 0.255 123.076 122.820 0.003 0.000 2.520 103 A HA 0.648 4.967 4.320 -0.002 0.000 0.245 103 A C 1.610 179.212 177.584 0.030 0.000 1.072 103 A CA 1.155 53.211 52.037 0.032 0.000 0.761 103 A CB 0.327 19.380 19.000 0.089 0.000 1.004 103 A HN 1.072 nan 8.150 nan 0.000 0.499 104 S N 1.385 117.082 115.700 -0.004 0.000 2.447 104 S HA 0.267 4.736 4.470 -0.002 0.000 0.233 104 S C 1.001 175.650 174.600 0.081 0.000 1.006 104 S CA 0.978 59.167 58.200 -0.018 0.000 0.957 104 S CB -0.132 62.982 63.200 -0.144 0.000 0.773 104 S HN 1.529 nan 8.310 nan 0.000 0.507 105 G N 0.004 108.904 108.800 0.167 0.000 2.451 105 G HA2 0.493 4.452 3.960 -0.002 0.000 0.292 105 G HA3 0.493 4.452 3.960 -0.002 0.000 0.292 105 G C -2.160 172.993 174.900 0.421 0.000 1.427 105 G CA -0.713 44.581 45.100 0.323 0.000 0.792 105 G HN 0.410 nan 8.290 nan 0.000 0.498 106 W N -0.383 120.891 121.300 -0.044 0.000 3.167 106 W HA 0.777 5.436 4.660 -0.002 0.000 0.324 106 W C -1.071 175.390 176.519 -0.098 0.000 1.230 106 W CA -1.263 56.053 57.345 -0.049 0.000 1.184 106 W CB 1.563 31.002 29.460 -0.036 0.000 1.414 106 W HN 0.977 nan 8.180 nan 0.000 0.551 107 V N 0.330 120.062 119.914 -0.303 0.000 2.888 107 V HA 0.775 4.895 4.120 -0.002 0.000 0.309 107 V C -1.169 174.831 176.094 -0.156 0.000 1.114 107 V CA -1.263 60.780 62.300 -0.429 0.000 0.940 107 V CB 1.073 32.477 31.823 -0.699 0.000 1.021 107 V HN 0.652 nan 8.190 nan 0.000 0.426 108 V N 4.071 123.928 119.914 -0.095 0.000 2.383 108 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 108 V C 0.452 176.666 176.094 0.201 0.000 1.036 108 V CA -0.460 61.876 62.300 0.061 0.000 0.889 108 V CB 1.200 33.044 31.823 0.036 0.000 0.985 108 V HN 1.129 nan 8.190 nan 0.000 0.459 109 K N 7.493 128.046 120.400 0.255 0.000 2.218 109 K HA 0.578 4.897 4.320 -0.002 0.000 0.276 109 K C -2.428 174.249 176.600 0.127 0.000 1.022 109 K CA -1.248 55.205 56.287 0.275 0.000 0.946 109 K CB 0.988 33.627 32.500 0.232 0.000 1.000 109 K HN 0.439 nan 8.250 nan 0.000 0.468 110 P HA 0.181 nan 4.420 nan 0.000 0.277 110 P C -1.139 176.217 177.300 0.093 0.000 1.240 110 P CA -0.445 62.650 63.100 -0.010 0.000 0.798 110 P CB 0.338 31.999 31.700 -0.065 0.000 0.979 111 F N -1.685 118.259 119.950 -0.010 0.000 2.611 111 F HA 0.720 5.247 4.527 -0.001 0.000 0.324 111 F C 0.310 176.096 175.800 -0.023 0.000 1.061 111 F CA -1.028 56.956 58.000 -0.026 0.000 0.954 111 F CB 0.811 39.786 39.000 -0.041 0.000 1.301 111 F HN 0.363 nan 8.300 nan 0.000 0.482 112 T N -1.745 112.941 114.554 0.221 0.000 2.897 112 T HA 0.632 4.981 4.350 -0.002 0.000 0.278 112 T C 0.940 175.735 174.700 0.159 0.000 0.981 112 T CA -0.235 61.929 62.100 0.107 0.000 0.973 112 T CB 1.379 70.286 68.868 0.064 0.000 1.092 112 T HN 0.989 nan 8.240 nan 0.000 0.543 113 A N 0.281 123.152 122.820 0.084 0.000 1.969 113 A HA 0.293 4.613 4.320 -0.002 0.000 0.218 113 A C 2.577 180.205 177.584 0.074 0.000 1.169 113 A CA 1.547 53.634 52.037 0.084 0.000 0.635 113 A CB -1.528 17.501 19.000 0.047 0.000 0.810 113 A HN 1.183 nan 8.150 nan 0.000 0.445 114 A N -0.744 122.109 122.820 0.055 0.000 1.877 114 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 114 A C 2.327 179.927 177.584 0.026 0.000 1.186 114 A CA 2.386 54.445 52.037 0.037 0.000 0.620 114 A CB -1.337 17.678 19.000 0.025 0.000 0.822 114 A HN 0.409 nan 8.150 nan 0.000 0.443 115 T N 0.082 114.654 114.554 0.030 0.000 2.708 115 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 115 T C 1.856 176.515 174.700 -0.067 0.000 1.037 115 T CA 1.527 63.613 62.100 -0.023 0.000 1.146 115 T CB -0.444 68.409 68.868 -0.024 0.000 0.865 115 T HN 0.328 nan 8.240 nan 0.000 0.435 116 L N 1.480 122.692 121.223 -0.019 0.000 2.081 116 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 116 L C 2.399 179.227 176.870 -0.069 0.000 1.080 116 L CA 2.016 56.800 54.840 -0.093 0.000 0.754 116 L CB -0.622 41.468 42.059 0.051 0.000 0.893 116 L HN 0.327 nan 8.230 nan 0.000 0.433 117 E N -0.730 119.475 120.200 0.007 0.000 2.077 117 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 117 E C 2.124 178.748 176.600 0.041 0.000 0.989 117 E CA 1.435 57.870 56.400 0.058 0.000 0.800 117 E CB -0.176 29.570 29.700 0.078 0.000 0.746 117 E HN 0.694 nan 8.360 nan 0.000 0.452 118 E N 0.067 120.267 120.200 -0.000 0.000 2.031 118 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 118 E C 2.018 178.592 176.600 -0.042 0.000 0.994 118 E CA 1.258 57.650 56.400 -0.013 0.000 0.800 118 E CB 0.144 29.821 29.700 -0.038 0.000 0.752 118 E HN 0.037 nan 8.360 nan 0.000 0.447 119 K N 0.516 120.850 120.400 -0.109 0.000 2.009 119 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 119 K C 2.330 178.863 176.600 -0.112 0.000 1.049 119 K CA 1.090 57.291 56.287 -0.144 0.000 0.929 119 K CB -0.721 31.643 32.500 -0.227 0.000 0.714 119 K HN 0.287 nan 8.250 nan 0.000 0.440 120 L N 1.342 122.480 121.223 -0.142 0.000 2.013 120 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 120 L C 2.137 178.974 176.870 -0.056 0.000 1.073 120 L CA 1.301 55.993 54.840 -0.247 0.000 0.753 120 L CB -0.663 41.280 42.059 -0.193 0.000 0.890 120 L HN 0.212 nan 8.230 nan 0.000 0.432 121 N N 0.512 119.299 118.700 0.146 0.000 2.084 121 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 121 N C 1.772 177.384 175.510 0.171 0.000 1.030 121 N CA 1.462 54.667 53.050 0.258 0.000 0.849 121 N CB -0.315 38.279 38.487 0.179 0.000 1.012 121 N HN 0.418 nan 8.380 nan 0.000 0.423 122 K N 1.261 121.704 120.400 0.071 0.000 2.063 122 K HA -0.130 4.190 4.320 -0.002 0.000 0.208 122 K C 2.075 178.710 176.600 0.058 0.000 1.048 122 K CA 1.210 57.528 56.287 0.052 0.000 0.928 122 K CB -0.414 32.091 32.500 0.008 0.000 0.713 122 K HN 0.300 nan 8.250 nan 0.000 0.442 123 I N -0.261 120.315 120.570 0.010 0.000 2.406 123 I HA -0.149 4.020 4.170 -0.002 0.000 0.249 123 I C 1.558 177.716 176.117 0.069 0.000 1.122 123 I CA 0.866 62.162 61.300 -0.008 0.000 1.431 123 I CB -0.037 37.921 38.000 -0.070 0.000 1.087 123 I HN -0.006 nan 8.210 nan 0.000 0.424 124 F N 1.748 121.799 119.950 0.168 0.000 2.269 124 F HA -0.157 4.369 4.527 -0.002 0.000 0.301 124 F C 2.374 178.235 175.800 0.102 0.000 1.082 124 F CA 1.465 59.560 58.000 0.158 0.000 1.360 124 F CB -0.946 38.164 39.000 0.184 0.000 1.041 124 F HN 0.194 nan 8.300 nan 0.000 0.512 125 E N 0.845 121.205 120.200 0.266 0.000 2.013 125 E HA -0.213 4.136 4.350 -0.002 0.000 0.202 125 E C 2.139 178.813 176.600 0.124 0.000 1.018 125 E CA 1.872 58.370 56.400 0.163 0.000 0.834 125 E CB -0.156 29.615 29.700 0.118 0.000 0.770 125 E HN 0.232 nan 8.360 nan 0.000 0.459 126 K N 0.017 120.477 120.400 0.100 0.000 1.988 126 K HA -0.197 4.122 4.320 -0.002 0.000 0.221 126 K C 2.261 178.907 176.600 0.077 0.000 1.053 126 K CA 1.962 58.293 56.287 0.072 0.000 0.959 126 K CB -0.703 31.829 32.500 0.053 0.000 0.728 126 K HN 0.169 nan 8.250 nan 0.000 0.447 127 L N 0.506 121.783 121.223 0.090 0.000 2.456 127 L HA -0.124 4.215 4.340 -0.002 0.000 0.225 127 L C 0.944 177.876 176.870 0.103 0.000 1.142 127 L CA 0.809 55.704 54.840 0.091 0.000 0.796 127 L CB -1.193 40.939 42.059 0.121 0.000 0.920 127 L HN 0.605 nan 8.230 nan 0.000 0.446 128 G N 0.622 109.492 108.800 0.117 0.000 2.367 128 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.295 128 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.295 128 G C -0.129 174.832 174.900 0.101 0.000 1.019 128 G CA 0.259 45.417 45.100 0.096 0.000 1.224 128 G HN 0.270 nan 8.290 nan 0.000 0.510 129 M N 0.000 119.688 119.600 0.147 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 129 M CA 0.000 55.358 55.300 0.096 0.000 0.988 129 M CB 0.000 32.734 32.600 0.223 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411