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 1chn_1_A DATA FIRST_RESID 4 DATA SEQUENCE KELKFLVVDD FSTMRRIVRN LLKELGFNNV EEAEDGVDAL NKLQAGGYGF DATA SEQUENCE VISDWNMPNM DGLELLKTIR ADGAMSALPV LMVTAEAKKE NIIAAAQAGA DATA SEQUENCE SGYVVKPFTA ATLEEKLNKI FEKLGM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.667 176.600 0.112 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 E N 3.966 124.199 120.200 0.056 0.000 2.001 5 E HA 0.256 4.600 4.350 -0.010 0.000 0.279 5 E C -1.084 175.555 176.600 0.065 0.000 1.045 5 E CA -0.668 55.779 56.400 0.078 0.000 0.833 5 E CB 0.896 30.612 29.700 0.027 0.000 1.077 5 E HN 0.172 nan 8.360 nan 0.000 0.397 6 L N 3.216 124.522 121.223 0.139 0.000 2.436 6 L HA 0.308 4.641 4.340 -0.010 0.000 0.268 6 L C -0.824 176.074 176.870 0.047 0.000 0.974 6 L CA -0.619 54.216 54.840 -0.008 0.000 0.826 6 L CB 1.901 43.871 42.059 -0.148 0.000 1.291 6 L HN 0.230 nan 8.230 nan 0.000 0.406 7 K N 3.736 124.113 120.400 -0.038 0.000 2.234 7 K HA 0.479 4.793 4.320 -0.010 0.000 0.277 7 K C -1.315 175.349 176.600 0.106 0.000 1.038 7 K CA -0.317 55.992 56.287 0.036 0.000 0.888 7 K CB 0.505 32.908 32.500 -0.162 0.000 1.091 7 K HN 0.370 nan 8.250 nan 0.000 0.467 8 F N 3.511 123.568 119.950 0.178 0.000 2.399 8 F HA 0.386 4.906 4.527 -0.011 0.000 0.328 8 F C -0.124 175.861 175.800 0.308 0.000 1.084 8 F CA -0.950 57.183 58.000 0.223 0.000 1.053 8 F CB 1.145 40.183 39.000 0.064 0.000 1.209 8 F HN 0.314 nan 8.300 nan 0.000 0.502 9 L N 3.167 124.623 121.223 0.389 0.000 2.325 9 L HA 0.624 4.958 4.340 -0.010 0.000 0.281 9 L C -1.226 175.731 176.870 0.146 0.000 1.004 9 L CA -0.546 54.370 54.840 0.125 0.000 0.823 9 L CB 1.425 43.316 42.059 -0.280 0.000 1.236 9 L HN 0.326 nan 8.230 nan 0.000 0.415 10 V N 6.191 126.178 119.914 0.122 0.000 2.333 10 V HA 0.467 4.581 4.120 -0.010 0.000 0.274 10 V C -0.393 175.734 176.094 0.056 0.000 1.028 10 V CA -0.565 61.798 62.300 0.104 0.000 0.851 10 V CB 1.566 33.447 31.823 0.096 0.000 1.000 10 V HN 0.506 nan 8.190 nan 0.000 0.456 11 V N 4.347 124.286 119.914 0.042 0.000 2.384 11 V HA 0.661 4.775 4.120 -0.010 0.000 0.287 11 V C -0.508 175.595 176.094 0.014 0.000 1.020 11 V CA -0.378 61.927 62.300 0.009 0.000 0.850 11 V CB 1.660 33.469 31.823 -0.023 0.000 0.987 11 V HN 0.905 nan 8.190 nan 0.000 0.436 12 D N 2.923 123.324 120.400 0.002 0.000 2.812 12 D HA 0.088 4.722 4.640 -0.010 0.000 0.210 12 D C 0.246 176.519 176.300 -0.046 0.000 1.260 12 D CA -0.263 53.722 54.000 -0.024 0.000 0.817 12 D CB 2.422 43.233 40.800 0.018 0.000 1.694 12 D HN 0.675 nan 8.370 nan 0.000 0.530 13 D N 1.643 121.955 120.400 -0.146 0.000 2.310 13 D HA -0.118 4.516 4.640 -0.010 0.000 0.212 13 D C 0.363 176.671 176.300 0.013 0.000 0.965 13 D CA 0.439 54.363 54.000 -0.127 0.000 0.879 13 D CB -0.011 40.668 40.800 -0.202 0.000 0.921 13 D HN 0.088 nan 8.370 nan 0.000 0.510 14 F N 2.073 122.034 119.950 0.018 0.000 2.391 14 F HA 0.183 4.703 4.527 -0.012 0.000 0.359 14 F C 1.930 177.733 175.800 0.006 0.000 1.122 14 F CA -1.837 56.169 58.000 0.010 0.000 1.120 14 F CB 1.496 40.498 39.000 0.004 0.000 1.142 14 F HN -0.138 nan 8.300 nan 0.000 0.483 15 S N 0.557 116.375 115.700 0.197 0.000 2.400 15 S HA -0.229 4.235 4.470 -0.010 0.000 0.232 15 S C 1.974 176.622 174.600 0.081 0.000 1.025 15 S CA 1.698 59.962 58.200 0.107 0.000 0.993 15 S CB -1.005 62.239 63.200 0.074 0.000 0.808 15 S HN 0.731 nan 8.310 nan 0.000 0.478 16 T N -0.839 113.758 114.554 0.071 0.000 2.821 16 T HA -0.016 4.328 4.350 -0.010 0.000 0.267 16 T C 1.699 176.419 174.700 0.033 0.000 1.046 16 T CA 1.370 63.486 62.100 0.027 0.000 1.139 16 T CB -0.510 68.346 68.868 -0.021 0.000 0.871 16 T HN 0.318 nan 8.240 nan 0.000 0.454 17 M N 1.462 121.112 119.600 0.082 0.000 2.200 17 M HA 0.212 4.686 4.480 -0.010 0.000 0.265 17 M C 2.310 178.631 176.300 0.035 0.000 1.066 17 M CA 1.021 56.354 55.300 0.054 0.000 1.127 17 M CB -0.597 32.075 32.600 0.119 0.000 1.379 17 M HN 0.129 nan 8.290 nan 0.000 0.420 18 R N -0.886 119.651 120.500 0.061 0.000 2.091 18 R HA -0.173 4.161 4.340 -0.010 0.000 0.238 18 R C 2.417 178.738 176.300 0.036 0.000 1.136 18 R CA 1.801 57.932 56.100 0.051 0.000 0.959 18 R CB -0.575 29.759 30.300 0.057 0.000 0.856 18 R HN 0.421 nan 8.270 nan 0.000 0.437 19 R N 1.073 121.590 120.500 0.030 0.000 2.081 19 R HA -0.088 4.245 4.340 -0.010 0.000 0.235 19 R C 2.209 178.512 176.300 0.005 0.000 1.131 19 R CA 1.280 57.392 56.100 0.019 0.000 0.960 19 R CB -0.214 30.096 30.300 0.016 0.000 0.856 19 R HN 0.153 nan 8.270 nan 0.000 0.436 20 I N 0.145 120.707 120.570 -0.013 0.000 2.127 20 I HA -0.293 3.871 4.170 -0.010 0.000 0.241 20 I C 2.212 178.309 176.117 -0.032 0.000 1.075 20 I CA 1.276 62.553 61.300 -0.039 0.000 1.334 20 I CB -0.207 37.743 38.000 -0.083 0.000 1.040 20 I HN 0.064 nan 8.210 nan 0.000 0.405 21 V N 0.744 120.642 119.914 -0.027 0.000 2.332 21 V HA -0.321 3.793 4.120 -0.010 0.000 0.248 21 V C 2.596 178.706 176.094 0.027 0.000 1.055 21 V CA 2.150 64.470 62.300 0.033 0.000 1.038 21 V CB -0.841 31.038 31.823 0.093 0.000 0.651 21 V HN 0.424 nan 8.190 nan 0.000 0.450 22 R N 0.316 120.828 120.500 0.020 0.000 2.096 22 R HA -0.170 4.164 4.340 -0.010 0.000 0.235 22 R C 2.143 178.450 176.300 0.012 0.000 1.127 22 R CA 1.889 57.997 56.100 0.014 0.000 0.968 22 R CB -0.223 30.096 30.300 0.032 0.000 0.861 22 R HN 0.538 nan 8.270 nan 0.000 0.440 23 N N 0.483 119.190 118.700 0.013 0.000 2.270 23 N HA -0.098 4.636 4.740 -0.010 0.000 0.181 23 N C 1.776 177.296 175.510 0.017 0.000 1.016 23 N CA 0.937 53.995 53.050 0.013 0.000 0.870 23 N CB -0.107 38.385 38.487 0.007 0.000 0.979 23 N HN 0.262 nan 8.380 nan 0.000 0.431 24 L N 0.548 121.786 121.223 0.024 0.000 2.046 24 L HA -0.105 4.229 4.340 -0.010 0.000 0.208 24 L C 2.173 179.066 176.870 0.039 0.000 1.077 24 L CA 0.876 55.744 54.840 0.046 0.000 0.747 24 L CB -0.483 41.637 42.059 0.101 0.000 0.896 24 L HN 0.119 nan 8.230 nan 0.000 0.432 25 L N 0.000 121.226 121.223 0.005 0.000 2.083 25 L HA -0.239 4.094 4.340 -0.010 0.000 0.209 25 L C 2.726 179.642 176.870 0.076 0.000 1.083 25 L CA 1.345 56.180 54.840 -0.008 0.000 0.752 25 L CB -0.465 41.468 42.059 -0.209 0.000 0.899 25 L HN 0.275 nan 8.230 nan 0.000 0.433 26 K N 0.514 120.938 120.400 0.039 0.000 2.097 26 K HA -0.217 4.097 4.320 -0.010 0.000 0.206 26 K C 1.857 178.462 176.600 0.009 0.000 1.049 26 K CA 1.536 57.842 56.287 0.033 0.000 0.933 26 K CB 0.011 32.526 32.500 0.025 0.000 0.717 26 K HN 0.330 nan 8.250 nan 0.000 0.442 27 E N 0.315 120.522 120.200 0.012 0.000 2.204 27 E HA -0.112 4.231 4.350 -0.010 0.000 0.194 27 E C 1.561 178.152 176.600 -0.015 0.000 0.989 27 E CA 0.749 57.150 56.400 0.001 0.000 0.824 27 E CB 0.077 29.784 29.700 0.012 0.000 0.756 27 E HN 0.365 nan 8.360 nan 0.000 0.477 28 L N -0.574 120.649 121.223 -0.001 0.000 2.591 28 L HA 0.150 4.484 4.340 -0.010 0.000 0.228 28 L C 1.311 178.022 176.870 -0.266 0.000 1.133 28 L CA 0.387 55.205 54.840 -0.036 0.000 0.880 28 L CB 0.141 42.274 42.059 0.124 0.000 1.033 28 L HN 0.283 nan 8.230 nan 0.000 0.450 29 G N -0.275 108.389 108.800 -0.227 0.000 2.176 29 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.232 29 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.232 29 G C -0.017 174.656 174.900 -0.378 0.000 0.986 29 G CA -0.537 44.366 45.100 -0.329 0.000 0.643 29 G HN 0.180 nan 8.290 nan 0.000 0.522 30 F N 1.564 121.514 119.950 -0.001 0.000 2.350 30 F HA 0.462 4.982 4.527 -0.010 0.000 0.365 30 F C 1.117 176.925 175.800 0.013 0.000 1.122 30 F CA -0.728 57.289 58.000 0.028 0.000 1.139 30 F CB 0.908 39.879 39.000 -0.048 0.000 1.220 30 F HN 0.056 nan 8.300 nan 0.000 0.499 31 N N 1.174 119.987 118.700 0.190 0.000 2.254 31 N HA -0.048 4.686 4.740 -0.010 0.000 0.190 31 N C 0.166 175.760 175.510 0.139 0.000 1.107 31 N CA -0.074 53.051 53.050 0.124 0.000 0.869 31 N CB 0.192 38.719 38.487 0.067 0.000 0.983 31 N HN 0.267 nan 8.380 nan 0.000 0.487 32 N N 1.546 120.365 118.700 0.197 0.000 2.918 32 N HA 0.157 4.891 4.740 -0.010 0.000 0.247 32 N C -1.661 173.990 175.510 0.234 0.000 1.117 32 N CA -0.036 53.117 53.050 0.171 0.000 1.005 32 N CB 0.330 38.904 38.487 0.145 0.000 1.297 32 N HN -0.202 nan 8.380 nan 0.000 0.513 33 V N 1.526 121.555 119.914 0.192 0.000 2.483 33 V HA 0.399 4.513 4.120 -0.010 0.000 0.297 33 V C -0.003 176.205 176.094 0.190 0.000 1.027 33 V CA -0.852 61.577 62.300 0.215 0.000 0.855 33 V CB 1.675 33.573 31.823 0.125 0.000 0.995 33 V HN 0.360 nan 8.190 nan 0.000 0.424 34 E N 2.862 123.214 120.200 0.253 0.000 2.222 34 E HA 0.623 4.967 4.350 -0.010 0.000 0.267 34 E C -0.738 175.953 176.600 0.151 0.000 0.963 34 E CA -0.514 56.014 56.400 0.214 0.000 0.837 34 E CB 1.668 31.562 29.700 0.324 0.000 1.183 34 E HN 0.730 nan 8.360 nan 0.000 0.403 35 E N 0.285 120.546 120.200 0.101 0.000 2.227 35 E HA 0.768 5.112 4.350 -0.010 0.000 0.268 35 E C -1.332 175.290 176.600 0.036 0.000 0.907 35 E CA -1.275 55.163 56.400 0.065 0.000 0.786 35 E CB 1.997 31.732 29.700 0.060 0.000 1.191 35 E HN 0.448 nan 8.360 nan 0.000 0.411 36 A N 1.534 124.363 122.820 0.015 0.000 2.475 36 A HA 0.351 4.664 4.320 -0.010 0.000 0.301 36 A C -0.004 177.580 177.584 -0.000 0.000 1.059 36 A CA -0.587 51.447 52.037 -0.005 0.000 0.710 36 A CB 1.166 20.140 19.000 -0.043 0.000 1.288 36 A HN 0.728 nan 8.150 nan 0.000 0.408 37 E N 0.143 120.342 120.200 -0.001 0.000 2.318 37 E HA 0.107 4.451 4.350 -0.010 0.000 0.193 37 E C -0.445 176.144 176.600 -0.018 0.000 0.998 37 E CA 1.126 57.527 56.400 0.001 0.000 0.859 37 E CB 0.168 29.874 29.700 0.011 0.000 0.812 37 E HN 0.833 nan 8.360 nan 0.000 0.492 38 D N -2.746 117.639 120.400 -0.026 0.000 2.792 38 D HA 0.109 4.743 4.640 -0.010 0.000 0.335 38 D C 0.818 177.093 176.300 -0.042 0.000 1.353 38 D CA -0.312 53.667 54.000 -0.035 0.000 0.839 38 D CB -0.091 40.692 40.800 -0.029 0.000 1.396 38 D HN -0.136 nan 8.370 nan 0.000 0.479 39 G N -0.614 108.157 108.800 -0.048 0.000 2.442 39 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.219 39 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.219 39 G C 1.270 176.139 174.900 -0.051 0.000 1.141 39 G CA 1.361 46.426 45.100 -0.058 0.000 0.763 39 G HN 0.311 nan 8.290 nan 0.000 0.554 40 V N 1.030 120.921 119.914 -0.038 0.000 2.358 40 V HA -0.130 3.984 4.120 -0.010 0.000 0.246 40 V C 2.464 178.540 176.094 -0.030 0.000 1.047 40 V CA 2.100 64.382 62.300 -0.031 0.000 1.035 40 V CB -0.396 31.415 31.823 -0.020 0.000 0.658 40 V HN 0.359 nan 8.190 nan 0.000 0.452 41 D N 0.428 120.811 120.400 -0.028 0.000 2.144 41 D HA -0.134 4.500 4.640 -0.010 0.000 0.199 41 D C 2.129 178.403 176.300 -0.043 0.000 0.984 41 D CA 1.515 55.500 54.000 -0.024 0.000 0.834 41 D CB -0.114 40.676 40.800 -0.016 0.000 0.955 41 D HN 0.357 nan 8.370 nan 0.000 0.465 42 A N 0.237 123.020 122.820 -0.063 0.000 1.902 42 A HA -0.117 4.197 4.320 -0.010 0.000 0.217 42 A C 2.467 179.987 177.584 -0.107 0.000 1.181 42 A CA 1.158 53.133 52.037 -0.103 0.000 0.623 42 A CB -0.850 18.087 19.000 -0.106 0.000 0.818 42 A HN 0.363 nan 8.150 nan 0.000 0.443 43 L N -0.253 120.925 121.223 -0.074 0.000 2.042 43 L HA -0.228 4.105 4.340 -0.010 0.000 0.210 43 L C 2.265 179.111 176.870 -0.040 0.000 1.076 43 L CA 1.356 56.161 54.840 -0.059 0.000 0.749 43 L CB -0.777 41.256 42.059 -0.044 0.000 0.893 43 L HN 0.384 nan 8.230 nan 0.000 0.432 44 N N 0.331 119.014 118.700 -0.029 0.000 2.166 44 N HA -0.153 4.581 4.740 -0.010 0.000 0.186 44 N C 1.763 177.277 175.510 0.008 0.000 1.019 44 N CA 1.195 54.241 53.050 -0.007 0.000 0.856 44 N CB -0.127 38.360 38.487 -0.000 0.000 0.993 44 N HN 0.370 nan 8.380 nan 0.000 0.426 45 K N 0.564 120.953 120.400 -0.019 0.000 2.062 45 K HA 0.068 4.382 4.320 -0.010 0.000 0.205 45 K C 2.101 178.731 176.600 0.049 0.000 1.051 45 K CA 0.550 56.846 56.287 0.014 0.000 0.941 45 K CB -0.149 32.310 32.500 -0.068 0.000 0.719 45 K HN 0.114 nan 8.250 nan 0.000 0.440 46 L N 0.940 122.106 121.223 -0.095 0.000 2.083 46 L HA -0.207 4.127 4.340 -0.010 0.000 0.209 46 L C 2.628 179.552 176.870 0.090 0.000 1.083 46 L CA 1.000 55.824 54.840 -0.026 0.000 0.752 46 L CB -0.323 41.673 42.059 -0.105 0.000 0.899 46 L HN 0.175 nan 8.230 nan 0.000 0.433 47 Q N 0.459 120.286 119.800 0.046 0.000 2.234 47 Q HA -0.165 4.169 4.340 -0.010 0.000 0.206 47 Q C 2.091 178.131 176.000 0.066 0.000 0.980 47 Q CA 1.665 57.494 55.803 0.043 0.000 0.869 47 Q CB -0.199 28.551 28.738 0.021 0.000 0.912 47 Q HN 0.449 nan 8.270 nan 0.000 0.436 48 A N -0.560 122.321 122.820 0.102 0.000 2.070 48 A HA 0.331 4.645 4.320 -0.010 0.000 0.220 48 A C 1.154 178.783 177.584 0.076 0.000 1.159 48 A CA 1.057 53.150 52.037 0.093 0.000 0.656 48 A CB -0.998 18.074 19.000 0.121 0.000 0.800 48 A HN 0.651 nan 8.150 nan 0.000 0.453 49 G N -3.508 105.363 108.800 0.118 0.000 2.781 49 G HA2 0.374 4.328 3.960 -0.010 0.000 0.683 49 G HA3 0.374 4.328 3.960 -0.010 0.000 0.683 49 G C 1.032 175.913 174.900 -0.031 0.000 1.390 49 G CA 0.348 45.489 45.100 0.068 0.000 0.850 49 G HN 2.106 nan 8.290 nan 0.000 0.557 50 G N -1.706 107.056 108.800 -0.064 0.000 2.194 50 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.236 50 G HA3 -0.112 3.842 3.960 -0.010 0.000 0.236 50 G C 0.535 175.276 174.900 -0.265 0.000 0.987 50 G CA 0.933 45.923 45.100 -0.184 0.000 0.635 50 G HN 1.704 nan 8.290 nan 0.000 0.520 51 Y N 0.592 120.880 120.300 -0.019 0.000 2.346 51 Y HA 0.450 4.994 4.550 -0.010 0.000 0.330 51 Y C 1.660 177.523 175.900 -0.062 0.000 1.178 51 Y CA 1.179 59.262 58.100 -0.030 0.000 1.331 51 Y CB 1.634 40.081 38.460 -0.020 0.000 1.253 51 Y HN 0.120 nan 8.280 nan 0.000 0.529 52 G N 1.827 110.654 108.800 0.045 0.000 3.079 52 G HA2 0.167 4.121 3.960 -0.010 0.000 0.233 52 G HA3 0.167 4.121 3.960 -0.010 0.000 0.233 52 G C -0.940 173.930 174.900 -0.050 0.000 1.062 52 G CA 0.191 45.266 45.100 -0.041 0.000 0.809 52 G HN 0.418 nan 8.290 nan 0.000 0.535 53 F N 0.313 120.114 119.950 -0.249 0.000 2.669 53 F HA 0.515 5.035 4.527 -0.011 0.000 0.315 53 F C -1.528 174.213 175.800 -0.098 0.000 1.109 53 F CA -0.944 56.888 58.000 -0.281 0.000 1.028 53 F CB 1.827 40.392 39.000 -0.724 0.000 1.287 53 F HN -0.129 nan 8.300 nan 0.000 0.452 54 V N 6.490 126.425 119.914 0.035 0.000 2.495 54 V HA 0.526 4.640 4.120 -0.010 0.000 0.298 54 V C -0.324 175.894 176.094 0.206 0.000 1.031 54 V CA -0.619 61.737 62.300 0.093 0.000 0.871 54 V CB 1.865 33.640 31.823 -0.081 0.000 0.988 54 V HN 0.557 nan 8.190 nan 0.000 0.432 55 I N 3.829 124.551 120.570 0.253 0.000 2.382 55 I HA 0.452 4.615 4.170 -0.010 0.000 0.285 55 I C -0.091 176.096 176.117 0.117 0.000 1.007 55 I CA 0.035 61.465 61.300 0.217 0.000 1.142 55 I CB 1.754 39.896 38.000 0.236 0.000 1.289 55 I HN 0.602 nan 8.210 nan 0.000 0.453 56 S N 4.692 120.434 115.700 0.070 0.000 2.532 56 S HA 0.283 4.746 4.470 -0.010 0.000 0.299 56 S C -0.701 173.941 174.600 0.069 0.000 1.105 56 S CA -0.717 57.504 58.200 0.035 0.000 1.018 56 S CB 1.350 64.527 63.200 -0.038 0.000 1.021 56 S HN 0.623 nan 8.310 nan 0.000 0.483 57 D N 3.075 123.518 120.400 0.072 0.000 2.423 57 D HA 0.018 4.652 4.640 -0.010 0.000 0.238 57 D C 0.740 177.123 176.300 0.139 0.000 1.142 57 D CA -0.108 53.955 54.000 0.105 0.000 0.884 57 D CB 0.391 41.208 40.800 0.028 0.000 1.199 57 D HN 0.652 nan 8.370 nan 0.000 0.438 58 W N 3.259 124.561 121.300 0.003 0.000 2.488 58 W HA 0.071 4.730 4.660 -0.002 0.000 0.304 58 W C -0.193 176.309 176.519 -0.028 0.000 1.175 58 W CA 0.290 57.636 57.345 0.002 0.000 1.365 58 W CB -0.259 29.216 29.460 0.026 0.000 1.131 58 W HN 0.328 nan 8.180 nan 0.000 0.520 59 N N 1.673 120.553 118.700 0.300 0.000 2.420 59 N HA 0.226 4.960 4.740 -0.010 0.000 0.249 59 N C -0.489 175.020 175.510 -0.001 0.000 1.033 59 N CA 0.509 53.644 53.050 0.143 0.000 0.944 59 N CB 0.854 39.374 38.487 0.055 0.000 1.113 59 N HN -0.008 nan 8.380 nan 0.000 0.502 60 M N 1.953 121.554 119.600 0.002 0.000 2.520 60 M HA 0.419 4.893 4.480 -0.010 0.000 0.283 60 M C -2.533 173.751 176.300 -0.026 0.000 1.237 60 M CA -1.624 53.642 55.300 -0.056 0.000 0.885 60 M CB 3.090 35.657 32.600 -0.054 0.000 1.727 60 M HN 0.162 nan 8.290 nan 0.000 0.468 61 P HA 0.309 nan 4.420 nan 0.000 0.274 61 P C -0.457 176.837 177.300 -0.010 0.000 1.256 61 P CA 0.078 63.172 63.100 -0.010 0.000 0.795 61 P CB 0.684 32.381 31.700 -0.004 0.000 1.038 62 N N -1.876 116.822 118.700 -0.004 0.000 1.961 62 N HA -0.226 4.508 4.740 -0.010 0.000 0.215 62 N C 0.309 175.813 175.510 -0.011 0.000 0.579 62 N CA 1.986 55.033 53.050 -0.006 0.000 4.210 62 N CB -1.089 37.393 38.487 -0.008 0.000 0.734 62 N HN 0.623 nan 8.380 nan 0.000 0.239 63 M N 1.709 121.298 119.600 -0.018 0.000 2.265 63 M HA 0.175 4.649 4.480 -0.010 0.000 0.262 63 M C -1.667 174.613 176.300 -0.033 0.000 1.026 63 M CA -0.574 54.711 55.300 -0.026 0.000 0.987 63 M CB 1.494 34.073 32.600 -0.036 0.000 1.937 63 M HN 0.222 nan 8.290 nan 0.000 0.481 64 D N 3.086 123.470 120.400 -0.027 0.000 2.414 64 D HA 0.377 5.010 4.640 -0.010 0.000 0.251 64 D C 1.132 177.362 176.300 -0.117 0.000 1.252 64 D CA 0.130 54.113 54.000 -0.029 0.000 0.999 64 D CB 0.493 41.325 40.800 0.052 0.000 1.093 64 D HN 0.657 nan 8.370 nan 0.000 0.515 65 G N -0.759 107.934 108.800 -0.178 0.000 2.432 65 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.219 65 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.219 65 G C 1.300 175.918 174.900 -0.470 0.000 1.135 65 G CA 0.807 45.726 45.100 -0.301 0.000 0.767 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 L N 0.458 121.289 121.223 -0.653 0.000 2.056 66 L HA 0.071 4.405 4.340 -0.010 0.000 0.207 66 L C 2.553 179.260 176.870 -0.271 0.000 1.078 66 L CA 1.704 56.209 54.840 -0.559 0.000 0.749 66 L CB -0.325 41.449 42.059 -0.476 0.000 0.901 66 L HN 0.084 nan 8.230 nan 0.000 0.433 67 E N -0.507 119.584 120.200 -0.181 0.000 2.106 67 E HA -0.191 4.152 4.350 -0.010 0.000 0.192 67 E C 2.148 178.677 176.600 -0.118 0.000 0.984 67 E CA 1.158 57.490 56.400 -0.112 0.000 0.806 67 E CB -0.493 29.167 29.700 -0.068 0.000 0.750 67 E HN 0.412 nan 8.360 nan 0.000 0.458 68 L N 1.027 122.167 121.223 -0.138 0.000 2.017 68 L HA -0.140 4.194 4.340 -0.010 0.000 0.208 68 L C 2.306 179.092 176.870 -0.140 0.000 1.073 68 L CA 1.282 56.046 54.840 -0.127 0.000 0.745 68 L CB -0.817 41.164 42.059 -0.130 0.000 0.894 68 L HN 0.115 nan 8.230 nan 0.000 0.432 69 L N 0.049 121.164 121.223 -0.180 0.000 1.990 69 L HA -0.263 4.070 4.340 -0.010 0.000 0.213 69 L C 2.475 179.263 176.870 -0.137 0.000 1.072 69 L CA 2.057 56.791 54.840 -0.178 0.000 0.755 69 L CB -0.853 41.067 42.059 -0.231 0.000 0.889 69 L HN 0.296 nan 8.230 nan 0.000 0.432 70 K N -1.361 118.962 120.400 -0.127 0.000 2.152 70 K HA -0.138 4.176 4.320 -0.010 0.000 0.206 70 K C 1.842 178.396 176.600 -0.076 0.000 1.048 70 K CA 1.817 58.049 56.287 -0.091 0.000 0.933 70 K CB -0.382 32.071 32.500 -0.078 0.000 0.721 70 K HN 0.463 nan 8.250 nan 0.000 0.447 71 T N 1.537 116.043 114.554 -0.079 0.000 2.812 71 T HA -0.032 4.312 4.350 -0.010 0.000 0.264 71 T C 1.925 176.585 174.700 -0.067 0.000 1.042 71 T CA 0.852 62.913 62.100 -0.065 0.000 1.140 71 T CB -0.117 68.713 68.868 -0.064 0.000 0.870 71 T HN 0.114 nan 8.240 nan 0.000 0.445 72 I N 0.802 121.323 120.570 -0.082 0.000 2.163 72 I HA -0.179 3.985 4.170 -0.010 0.000 0.243 72 I C 2.738 178.810 176.117 -0.075 0.000 1.085 72 I CA 1.169 62.419 61.300 -0.083 0.000 1.347 72 I CB -0.236 37.701 38.000 -0.105 0.000 1.044 72 I HN 0.048 nan 8.210 nan 0.000 0.408 73 R N 0.676 121.128 120.500 -0.080 0.000 2.241 73 R HA -0.047 4.286 4.340 -0.010 0.000 0.224 73 R C 1.929 178.197 176.300 -0.053 0.000 1.101 73 R CA 1.237 57.296 56.100 -0.070 0.000 0.995 73 R CB -0.481 29.775 30.300 -0.073 0.000 0.870 73 R HN 0.382 nan 8.270 nan 0.000 0.463 74 A N 0.565 123.356 122.820 -0.049 0.000 2.195 74 A HA -0.019 4.295 4.320 -0.010 0.000 0.210 74 A C 0.330 177.893 177.584 -0.034 0.000 1.165 74 A CA -0.208 51.806 52.037 -0.038 0.000 0.806 74 A CB 0.030 19.008 19.000 -0.036 0.000 0.847 74 A HN 0.167 nan 8.150 nan 0.000 0.482 75 D N -0.920 119.457 120.400 -0.038 0.000 2.351 75 D HA 0.412 5.046 4.640 -0.010 0.000 0.251 75 D C 1.556 177.839 176.300 -0.029 0.000 1.137 75 D CA 0.684 54.665 54.000 -0.032 0.000 0.879 75 D CB 1.170 41.949 40.800 -0.034 0.000 1.181 75 D HN 0.037 nan 8.370 nan 0.000 0.448 76 G N 2.950 111.736 108.800 -0.023 0.000 2.469 76 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.219 76 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.219 76 G C 1.274 176.161 174.900 -0.021 0.000 1.150 76 G CA 0.933 46.021 45.100 -0.020 0.000 0.763 76 G HN 0.603 nan 8.290 nan 0.000 0.561 77 A N -0.386 122.422 122.820 -0.019 0.000 1.984 77 A HA 0.440 4.754 4.320 -0.010 0.000 0.214 77 A C 2.134 179.705 177.584 -0.022 0.000 1.173 77 A CA 0.820 52.846 52.037 -0.018 0.000 0.673 77 A CB 0.038 19.031 19.000 -0.012 0.000 0.830 77 A HN 0.342 nan 8.150 nan 0.000 0.453 78 M N 0.579 120.163 119.600 -0.026 0.000 2.419 78 M HA 0.027 4.501 4.480 -0.010 0.000 0.252 78 M C 1.518 177.787 176.300 -0.051 0.000 1.143 78 M CA 0.414 55.693 55.300 -0.035 0.000 0.985 78 M CB 0.302 32.884 32.600 -0.031 0.000 1.489 78 M HN 0.511 nan 8.290 nan 0.000 0.484 79 S N -0.183 115.489 115.700 -0.047 0.000 2.500 79 S HA -0.039 4.425 4.470 -0.010 0.000 0.239 79 S C 1.589 176.149 174.600 -0.066 0.000 0.989 79 S CA 0.947 59.114 58.200 -0.056 0.000 0.951 79 S CB -0.257 62.916 63.200 -0.045 0.000 0.759 79 S HN 0.493 nan 8.310 nan 0.000 0.523 80 A N 0.241 123.021 122.820 -0.066 0.000 2.390 80 A HA 0.535 4.849 4.320 -0.010 0.000 0.232 80 A C 0.487 178.009 177.584 -0.104 0.000 1.233 80 A CA -0.536 51.456 52.037 -0.075 0.000 0.907 80 A CB -0.192 18.774 19.000 -0.056 0.000 0.967 80 A HN 0.443 nan 8.150 nan 0.000 0.512 81 L N 1.876 123.031 121.223 -0.113 0.000 2.584 81 L HA 0.228 4.562 4.340 -0.010 0.000 0.272 81 L C -2.492 174.229 176.870 -0.249 0.000 1.195 81 L CA -1.431 53.317 54.840 -0.153 0.000 0.920 81 L CB 0.072 42.057 42.059 -0.123 0.000 1.173 81 L HN 0.012 nan 8.230 nan 0.000 0.489 82 P HA 0.159 nan 4.420 nan 0.000 0.271 82 P C -1.308 175.582 177.300 -0.684 0.000 1.216 82 P CA -0.105 62.648 63.100 -0.578 0.000 0.776 82 P CB 0.849 32.012 31.700 -0.895 0.000 0.881 83 V N 4.548 124.159 119.914 -0.505 0.000 2.447 83 V HA 0.217 4.331 4.120 -0.010 0.000 0.292 83 V C -0.416 175.510 176.094 -0.279 0.000 1.021 83 V CA -0.661 61.428 62.300 -0.351 0.000 0.850 83 V CB 1.608 33.282 31.823 -0.247 0.000 1.005 83 V HN 0.348 nan 8.190 nan 0.000 0.426 84 L N 6.787 127.932 121.223 -0.130 0.000 2.261 84 L HA 0.568 4.902 4.340 -0.010 0.000 0.289 84 L C -0.039 176.815 176.870 -0.027 0.000 1.059 84 L CA 0.100 54.918 54.840 -0.037 0.000 0.816 84 L CB 0.999 43.161 42.059 0.172 0.000 1.191 84 L HN 0.493 nan 8.230 nan 0.000 0.431 85 M N 5.465 125.022 119.600 -0.071 0.000 2.185 85 M HA 0.312 4.786 4.480 -0.010 0.000 0.357 85 M C -0.564 175.861 176.300 0.209 0.000 1.260 85 M CA -0.220 55.125 55.300 0.075 0.000 1.124 85 M CB 1.184 33.881 32.600 0.160 0.000 1.600 85 M HN 0.270 nan 8.290 nan 0.000 0.467 86 V N 3.436 123.497 119.914 0.245 0.000 2.384 86 V HA 0.538 4.651 4.120 -0.010 0.000 0.287 86 V C 0.429 176.700 176.094 0.295 0.000 1.020 86 V CA -0.630 61.831 62.300 0.268 0.000 0.850 86 V CB 1.582 33.563 31.823 0.263 0.000 0.987 86 V HN 1.009 nan 8.190 nan 0.000 0.436 87 T N 2.104 116.809 114.554 0.251 0.000 2.949 87 T HA 0.926 5.270 4.350 -0.010 0.000 0.287 87 T C -0.281 174.488 174.700 0.114 0.000 1.034 87 T CA -0.536 61.659 62.100 0.159 0.000 1.018 87 T CB 2.226 71.136 68.868 0.070 0.000 1.135 87 T HN 0.986 nan 8.240 nan 0.000 0.532 88 A N 0.354 123.206 122.820 0.054 0.000 2.380 88 A HA 0.650 4.964 4.320 -0.010 0.000 0.315 88 A C 1.025 178.621 177.584 0.019 0.000 1.101 88 A CA -0.756 51.313 52.037 0.054 0.000 0.771 88 A CB 1.077 20.115 19.000 0.064 0.000 1.287 88 A HN 0.854 nan 8.150 nan 0.000 0.436 89 E N 0.924 121.139 120.200 0.025 0.000 2.209 89 E HA -0.205 4.139 4.350 -0.010 0.000 0.196 89 E C 2.137 178.733 176.600 -0.007 0.000 0.993 89 E CA 1.358 57.762 56.400 0.007 0.000 0.819 89 E CB -0.320 29.388 29.700 0.013 0.000 0.745 89 E HN 0.756 nan 8.360 nan 0.000 0.477 90 A N 1.163 123.985 122.820 0.002 0.000 1.917 90 A HA -0.164 4.150 4.320 -0.010 0.000 0.219 90 A C 1.473 179.039 177.584 -0.030 0.000 1.182 90 A CA 1.315 53.350 52.037 -0.003 0.000 0.633 90 A CB -0.036 18.976 19.000 0.020 0.000 0.819 90 A HN 0.073 nan 8.150 nan 0.000 0.448 91 K N -0.605 119.761 120.400 -0.057 0.000 2.513 91 K HA 0.362 4.676 4.320 -0.010 0.000 0.251 91 K C -1.320 175.186 176.600 -0.156 0.000 0.939 91 K CA -0.569 55.657 56.287 -0.102 0.000 0.793 91 K CB 1.364 33.795 32.500 -0.116 0.000 1.241 91 K HN 0.110 nan 8.250 nan 0.000 0.431 92 K N 3.446 123.751 120.400 -0.159 0.000 2.285 92 K HA 0.116 4.430 4.320 -0.010 0.000 0.286 92 K C -0.331 176.092 176.600 -0.294 0.000 1.072 92 K CA -0.425 55.745 56.287 -0.194 0.000 0.913 92 K CB 0.776 33.194 32.500 -0.136 0.000 1.067 92 K HN 0.490 nan 8.250 nan 0.000 0.479 93 E N 1.527 121.444 120.200 -0.471 0.000 2.351 93 E HA -0.029 4.314 4.350 -0.010 0.000 0.255 93 E C -0.160 176.123 176.600 -0.529 0.000 1.188 93 E CA -0.302 55.632 56.400 -0.778 0.000 0.940 93 E CB 0.480 29.142 29.700 -1.729 0.000 1.094 93 E HN 0.566 nan 8.360 nan 0.000 0.474 94 N N 1.566 119.999 118.700 -0.445 0.000 3.050 94 N HA -0.014 4.720 4.740 -0.010 0.000 0.289 94 N C 0.836 176.433 175.510 0.145 0.000 1.209 94 N CA -0.395 52.624 53.050 -0.052 0.000 1.154 94 N CB -0.005 38.557 38.487 0.124 0.000 1.444 94 N HN 0.254 nan 8.380 nan 0.000 0.529 95 I N 1.876 122.441 120.570 -0.009 0.000 2.194 95 I HA -0.322 3.842 4.170 -0.010 0.000 0.246 95 I C 2.032 178.207 176.117 0.096 0.000 1.093 95 I CA 1.142 62.456 61.300 0.023 0.000 1.355 95 I CB -0.694 37.167 38.000 -0.232 0.000 1.046 95 I HN 0.595 nan 8.210 nan 0.000 0.413 96 I N 0.860 121.462 120.570 0.055 0.000 2.194 96 I HA -0.314 3.850 4.170 -0.010 0.000 0.246 96 I C 2.615 178.792 176.117 0.102 0.000 1.093 96 I CA 1.543 62.880 61.300 0.062 0.000 1.355 96 I CB -0.371 37.649 38.000 0.033 0.000 1.046 96 I HN 0.166 nan 8.210 nan 0.000 0.413 97 A N 0.302 123.209 122.820 0.144 0.000 1.968 97 A HA 0.003 4.317 4.320 -0.010 0.000 0.217 97 A C 2.489 180.147 177.584 0.124 0.000 1.169 97 A CA 1.413 53.528 52.037 0.131 0.000 0.638 97 A CB -0.570 18.520 19.000 0.152 0.000 0.812 97 A HN 0.419 nan 8.150 nan 0.000 0.446 98 A N -0.154 122.792 122.820 0.210 0.000 1.929 98 A HA 0.279 4.593 4.320 -0.010 0.000 0.216 98 A C 2.424 180.109 177.584 0.168 0.000 1.176 98 A CA 1.651 53.774 52.037 0.143 0.000 0.628 98 A CB -0.787 18.387 19.000 0.291 0.000 0.816 98 A HN 0.904 nan 8.150 nan 0.000 0.444 99 A N -0.591 122.361 122.820 0.220 0.000 1.898 99 A HA -0.195 4.119 4.320 -0.010 0.000 0.216 99 A C 2.190 179.826 177.584 0.087 0.000 1.181 99 A CA 1.683 53.829 52.037 0.180 0.000 0.620 99 A CB -0.541 18.554 19.000 0.158 0.000 0.819 99 A HN 0.645 nan 8.150 nan 0.000 0.442 100 Q N -0.513 119.328 119.800 0.068 0.000 2.167 100 Q HA -0.036 4.298 4.340 -0.010 0.000 0.202 100 Q C 1.795 177.804 176.000 0.015 0.000 0.970 100 Q CA 1.256 57.081 55.803 0.037 0.000 0.855 100 Q CB -0.250 28.509 28.738 0.034 0.000 0.911 100 Q HN 0.568 nan 8.270 nan 0.000 0.438 101 A N -0.194 122.630 122.820 0.006 0.000 2.251 101 A HA 0.314 4.628 4.320 -0.010 0.000 0.209 101 A C 1.188 178.745 177.584 -0.046 0.000 1.187 101 A CA 0.695 52.715 52.037 -0.029 0.000 0.823 101 A CB -0.243 18.723 19.000 -0.056 0.000 0.846 101 A HN 0.582 nan 8.150 nan 0.000 0.486 102 G N -1.164 107.618 108.800 -0.030 0.000 2.248 102 G HA2 0.164 4.117 3.960 -0.010 0.000 0.252 102 G HA3 0.164 4.117 3.960 -0.010 0.000 0.252 102 G C 0.275 175.118 174.900 -0.096 0.000 1.085 102 G CA 0.204 45.273 45.100 -0.052 0.000 0.845 102 G HN 1.506 nan 8.290 nan 0.000 0.494 103 A N -0.157 122.602 122.820 -0.103 0.000 2.445 103 A HA 0.714 5.028 4.320 -0.010 0.000 0.242 103 A C 1.556 178.982 177.584 -0.263 0.000 1.075 103 A CA 0.972 52.879 52.037 -0.216 0.000 0.777 103 A CB 0.467 19.306 19.000 -0.269 0.000 1.013 103 A HN 1.104 nan 8.150 nan 0.000 0.493 104 S N 0.530 116.053 115.700 -0.295 0.000 2.496 104 S HA 0.379 4.843 4.470 -0.010 0.000 0.224 104 S C 0.902 175.335 174.600 -0.278 0.000 0.996 104 S CA 0.703 58.754 58.200 -0.249 0.000 0.927 104 S CB -0.071 62.974 63.200 -0.259 0.000 0.774 104 S HN 1.568 nan 8.310 nan 0.000 0.524 105 G N -0.407 108.105 108.800 -0.480 0.000 2.322 105 G HA2 0.528 4.482 3.960 -0.010 0.000 0.295 105 G HA3 0.528 4.482 3.960 -0.010 0.000 0.295 105 G C -2.358 172.083 174.900 -0.764 0.000 1.369 105 G CA -0.890 43.915 45.100 -0.490 0.000 0.821 105 G HN 0.116 nan 8.290 nan 0.000 0.536 106 Y N -1.820 118.497 120.300 0.028 0.000 2.534 106 Y HA 0.788 5.335 4.550 -0.005 0.000 0.345 106 Y C -0.198 175.714 175.900 0.020 0.000 1.031 106 Y CA -1.017 57.117 58.100 0.055 0.000 1.022 106 Y CB 2.566 41.076 38.460 0.082 0.000 1.292 106 Y HN 0.673 nan 8.280 nan 0.000 0.459 107 V N 2.136 122.158 119.914 0.181 0.000 3.048 107 V HA 0.650 4.764 4.120 -0.010 0.000 0.303 107 V C -1.802 174.401 176.094 0.180 0.000 1.214 107 V CA -0.773 61.577 62.300 0.083 0.000 0.984 107 V CB 2.375 34.103 31.823 -0.157 0.000 1.054 107 V HN 0.561 nan 8.190 nan 0.000 0.430 108 V N 6.686 126.713 119.914 0.189 0.000 2.383 108 V HA 0.447 4.560 4.120 -0.010 0.000 0.275 108 V C 0.194 176.477 176.094 0.316 0.000 1.036 108 V CA -0.631 61.792 62.300 0.206 0.000 0.889 108 V CB 1.459 33.357 31.823 0.124 0.000 0.985 108 V HN 0.944 nan 8.190 nan 0.000 0.459 109 K N 6.593 127.160 120.400 0.280 0.000 2.144 109 K HA 0.631 4.945 4.320 -0.010 0.000 0.270 109 K C -2.604 174.029 176.600 0.056 0.000 1.005 109 K CA -1.558 54.817 56.287 0.148 0.000 0.932 109 K CB 0.894 33.421 32.500 0.046 0.000 1.021 109 K HN 0.398 nan 8.250 nan 0.000 0.462 110 P HA 0.184 nan 4.420 nan 0.000 0.277 110 P C -1.152 176.107 177.300 -0.068 0.000 1.240 110 P CA -0.388 62.609 63.100 -0.172 0.000 0.798 110 P CB 0.321 31.944 31.700 -0.128 0.000 0.979 111 F N -1.869 118.097 119.950 0.026 0.000 2.629 111 F HA 0.699 5.218 4.527 -0.013 0.000 0.316 111 F C 0.121 175.928 175.800 0.011 0.000 1.081 111 F CA -1.152 56.859 58.000 0.019 0.000 0.954 111 F CB 0.493 39.505 39.000 0.021 0.000 1.337 111 F HN 0.325 nan 8.300 nan 0.000 0.474 112 T N -1.719 113.002 114.554 0.278 0.000 2.862 112 T HA 0.611 4.954 4.350 -0.010 0.000 0.276 112 T C 1.022 175.858 174.700 0.227 0.000 0.974 112 T CA -0.196 62.007 62.100 0.172 0.000 0.966 112 T CB 1.401 70.330 68.868 0.102 0.000 1.072 112 T HN 1.024 nan 8.240 nan 0.000 0.538 113 A N 0.406 123.308 122.820 0.137 0.000 1.972 113 A HA 0.223 4.537 4.320 -0.010 0.000 0.219 113 A C 2.546 180.172 177.584 0.069 0.000 1.169 113 A CA 1.606 53.708 52.037 0.108 0.000 0.635 113 A CB -1.492 17.549 19.000 0.067 0.000 0.810 113 A HN 1.165 nan 8.150 nan 0.000 0.446 114 A N -1.011 121.845 122.820 0.060 0.000 1.902 114 A HA -0.075 4.239 4.320 -0.010 0.000 0.217 114 A C 2.306 179.903 177.584 0.022 0.000 1.181 114 A CA 2.241 54.300 52.037 0.037 0.000 0.623 114 A CB -1.162 17.859 19.000 0.034 0.000 0.818 114 A HN 0.403 nan 8.150 nan 0.000 0.443 115 T N -0.011 114.565 114.554 0.038 0.000 2.777 115 T HA -0.100 4.244 4.350 -0.010 0.000 0.266 115 T C 1.840 176.484 174.700 -0.095 0.000 1.040 115 T CA 1.437 63.537 62.100 -0.001 0.000 1.141 115 T CB -0.335 68.564 68.868 0.052 0.000 0.868 115 T HN 0.301 nan 8.240 nan 0.000 0.444 116 L N 1.549 122.705 121.223 -0.112 0.000 2.046 116 L HA -0.034 4.299 4.340 -0.010 0.000 0.208 116 L C 2.439 179.207 176.870 -0.169 0.000 1.077 116 L CA 1.942 56.629 54.840 -0.255 0.000 0.747 116 L CB -0.670 41.297 42.059 -0.154 0.000 0.896 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 E N -0.627 119.530 120.200 -0.071 0.000 2.085 117 E HA -0.312 4.032 4.350 -0.010 0.000 0.194 117 E C 2.105 178.664 176.600 -0.068 0.000 0.994 117 E CA 1.502 57.880 56.400 -0.037 0.000 0.801 117 E CB -0.243 29.466 29.700 0.016 0.000 0.743 117 E HN 0.714 nan 8.360 nan 0.000 0.453 118 E N 0.155 120.318 120.200 -0.061 0.000 2.106 118 E HA -0.208 4.136 4.350 -0.010 0.000 0.192 118 E C 1.874 178.416 176.600 -0.096 0.000 0.984 118 E CA 0.865 57.231 56.400 -0.056 0.000 0.806 118 E CB 0.141 29.823 29.700 -0.031 0.000 0.750 118 E HN 0.068 nan 8.360 nan 0.000 0.458 119 K N 0.572 120.890 120.400 -0.137 0.000 2.057 119 K HA -0.071 4.243 4.320 -0.010 0.000 0.206 119 K C 2.354 178.818 176.600 -0.227 0.000 1.050 119 K CA 0.683 56.876 56.287 -0.156 0.000 0.935 119 K CB -0.354 32.033 32.500 -0.189 0.000 0.715 119 K HN 0.284 nan 8.250 nan 0.000 0.439 120 L N 1.371 122.390 121.223 -0.340 0.000 2.046 120 L HA -0.198 4.136 4.340 -0.010 0.000 0.208 120 L C 1.985 178.320 176.870 -0.892 0.000 1.077 120 L CA 1.044 55.469 54.840 -0.691 0.000 0.747 120 L CB -0.524 41.100 42.059 -0.725 0.000 0.896 120 L HN 0.166 nan 8.230 nan 0.000 0.432 121 N N 0.213 118.667 118.700 -0.409 0.000 2.166 121 N HA -0.205 4.529 4.740 -0.010 0.000 0.186 121 N C 1.792 177.263 175.510 -0.065 0.000 1.019 121 N CA 1.129 54.102 53.050 -0.128 0.000 0.856 121 N CB -0.181 38.315 38.487 0.015 0.000 0.993 121 N HN 0.138 nan 8.380 nan 0.000 0.426 122 K N 1.004 121.349 120.400 -0.092 0.000 2.097 122 K HA 0.129 4.443 4.320 -0.010 0.000 0.205 122 K C 1.862 178.453 176.600 -0.015 0.000 1.050 122 K CA 0.685 56.954 56.287 -0.031 0.000 0.938 122 K CB -0.212 32.269 32.500 -0.032 0.000 0.718 122 K HN 0.144 nan 8.250 nan 0.000 0.442 123 I N -0.185 120.344 120.570 -0.069 0.000 2.286 123 I HA -0.194 3.969 4.170 -0.010 0.000 0.245 123 I C 1.486 177.695 176.117 0.154 0.000 1.104 123 I CA 0.617 61.924 61.300 0.012 0.000 1.397 123 I CB -0.227 37.801 38.000 0.046 0.000 1.072 123 I HN 0.042 nan 8.210 nan 0.000 0.417 124 F N 1.184 121.202 119.950 0.113 0.000 2.126 124 F HA -0.225 4.297 4.527 -0.008 0.000 0.299 124 F C 2.595 178.432 175.800 0.062 0.000 1.096 124 F CA 1.425 59.483 58.000 0.097 0.000 1.255 124 F CB -1.073 37.985 39.000 0.097 0.000 0.997 124 F HN 0.173 nan 8.300 nan 0.000 0.479 125 E N 0.441 120.786 120.200 0.243 0.000 2.047 125 E HA -0.231 4.113 4.350 -0.010 0.000 0.191 125 E C 2.333 178.990 176.600 0.096 0.000 0.987 125 E CA 1.167 57.653 56.400 0.142 0.000 0.799 125 E CB -0.110 29.653 29.700 0.104 0.000 0.752 125 E HN 0.305 nan 8.360 nan 0.000 0.449 126 K N 0.247 120.694 120.400 0.078 0.000 2.097 126 K HA -0.114 4.200 4.320 -0.010 0.000 0.206 126 K C 2.039 178.669 176.600 0.049 0.000 1.049 126 K CA 1.066 57.383 56.287 0.050 0.000 0.933 126 K CB 0.042 32.562 32.500 0.033 0.000 0.717 126 K HN 0.201 nan 8.250 nan 0.000 0.442 127 L N -0.698 120.566 121.223 0.069 0.000 2.416 127 L HA 0.172 4.506 4.340 -0.010 0.000 0.216 127 L C 0.753 177.656 176.870 0.055 0.000 1.098 127 L CA 0.374 55.246 54.840 0.053 0.000 0.840 127 L CB 0.118 42.211 42.059 0.056 0.000 0.981 127 L HN 0.459 nan 8.230 nan 0.000 0.462 128 G N 1.372 110.219 108.800 0.078 0.000 2.470 128 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.286 128 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.286 128 G C -0.310 174.617 174.900 0.044 0.000 1.115 128 G CA -0.004 45.130 45.100 0.057 0.000 1.122 128 G HN 0.159 nan 8.290 nan 0.000 0.522 129 M N 0.000 119.638 119.600 0.063 0.000 2.572 129 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 129 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 129 M CB 0.000 32.612 32.600 0.021 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411