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 1d4z_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENVIAAAQA 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 0.000 177.511 177.584 -0.122 0.000 1.274 2 A CA 0.000 51.819 52.037 -0.363 0.000 0.836 2 A CB 0.000 18.291 19.000 -1.182 0.000 0.831 3 D N 0.901 121.257 120.400 -0.073 0.000 2.412 3 D HA 0.132 4.773 4.640 0.001 0.000 0.257 3 D C 0.881 177.289 176.300 0.181 0.000 1.217 3 D CA 0.123 54.142 54.000 0.032 0.000 0.897 3 D CB 0.838 41.654 40.800 0.027 0.000 1.132 3 D HN 0.370 nan 8.370 nan 0.000 0.493 4 K N 2.712 123.162 120.400 0.083 0.000 2.362 4 K HA -0.083 4.238 4.320 0.001 0.000 0.200 4 K C 0.775 177.502 176.600 0.210 0.000 1.046 4 K CA 0.685 56.991 56.287 0.031 0.000 0.952 4 K CB 0.317 32.717 32.500 -0.168 0.000 0.753 4 K HN 0.501 nan 8.250 nan 0.000 0.466 5 E N 0.706 121.007 120.200 0.168 0.000 2.419 5 E HA 0.016 4.367 4.350 0.001 0.000 0.190 5 E C 0.016 176.736 176.600 0.199 0.000 1.040 5 E CA -0.377 56.123 56.400 0.166 0.000 0.900 5 E CB -0.314 29.435 29.700 0.081 0.000 1.054 5 E HN 0.049 nan 8.360 nan 0.000 0.462 6 L N 1.916 123.303 121.223 0.272 0.000 2.559 6 L HA -0.040 4.301 4.340 0.001 0.000 0.274 6 L C 0.432 177.426 176.870 0.207 0.000 1.205 6 L CA 0.591 55.530 54.840 0.164 0.000 0.907 6 L CB 0.316 42.434 42.059 0.098 0.000 1.153 6 L HN -0.184 nan 8.230 nan 0.000 0.490 7 K N 4.870 125.322 120.400 0.086 0.000 2.316 7 K HA 0.222 4.543 4.320 0.001 0.000 0.289 7 K C -1.072 175.647 176.600 0.198 0.000 1.070 7 K CA -0.291 56.063 56.287 0.111 0.000 0.928 7 K CB 0.200 32.628 32.500 -0.120 0.000 1.039 7 K HN 0.412 nan 8.250 nan 0.000 0.480 8 F N 3.853 123.933 119.950 0.217 0.000 2.397 8 F HA 0.363 4.891 4.527 0.001 0.000 0.331 8 F C -0.067 175.951 175.800 0.362 0.000 1.090 8 F CA -0.944 57.220 58.000 0.274 0.000 1.065 8 F CB 1.113 40.192 39.000 0.131 0.000 1.184 8 F HN 0.320 nan 8.300 nan 0.000 0.499 9 L N 3.555 125.055 121.223 0.461 0.000 2.349 9 L HA 0.644 4.985 4.340 0.001 0.000 0.278 9 L C -1.319 175.680 176.870 0.213 0.000 0.996 9 L CA -0.527 54.453 54.840 0.233 0.000 0.825 9 L CB 1.426 43.362 42.059 -0.205 0.000 1.243 9 L HN 0.327 nan 8.230 nan 0.000 0.412 10 V N 6.151 126.179 119.914 0.190 0.000 2.350 10 V HA 0.482 4.603 4.120 0.001 0.000 0.276 10 V C -0.385 175.777 176.094 0.112 0.000 1.028 10 V CA -0.532 61.867 62.300 0.165 0.000 0.860 10 V CB 1.610 33.522 31.823 0.149 0.000 0.990 10 V HN 0.531 nan 8.190 nan 0.000 0.453 11 V N 4.234 124.211 119.914 0.106 0.000 2.384 11 V HA 0.737 4.858 4.120 0.001 0.000 0.287 11 V C -0.566 175.585 176.094 0.095 0.000 1.020 11 V CA -0.341 62.004 62.300 0.075 0.000 0.850 11 V CB 1.620 33.469 31.823 0.045 0.000 0.987 11 V HN 0.927 nan 8.190 nan 0.000 0.436 12 D N 2.165 122.617 120.400 0.086 0.000 2.720 12 D HA 0.181 4.822 4.640 0.001 0.000 0.239 12 D C -0.356 175.989 176.300 0.075 0.000 1.218 12 D CA -0.364 53.705 54.000 0.114 0.000 0.748 12 D CB 2.179 43.078 40.800 0.165 0.000 1.387 12 D HN 0.602 nan 8.370 nan 0.000 0.438 13 D N 0.665 121.096 120.400 0.051 0.000 2.328 13 D HA 0.057 4.698 4.640 0.001 0.000 0.226 13 D C -0.083 176.038 176.300 -0.298 0.000 1.066 13 D CA 0.074 54.000 54.000 -0.124 0.000 0.861 13 D CB -0.378 40.302 40.800 -0.201 0.000 0.912 13 D HN 0.105 nan 8.370 nan 0.000 0.521 14 F N 1.262 121.223 119.950 0.019 0.000 2.460 14 F HA 0.191 4.719 4.527 0.002 0.000 0.341 14 F C 1.784 177.591 175.800 0.012 0.000 1.130 14 F CA -0.872 57.136 58.000 0.013 0.000 0.962 14 F CB 2.029 41.035 39.000 0.011 0.000 1.171 14 F HN -0.191 nan 8.300 nan 0.000 0.436 15 S N 0.081 115.867 115.700 0.144 0.000 2.383 15 S HA -0.191 4.280 4.470 0.001 0.000 0.229 15 S C 1.826 176.487 174.600 0.101 0.000 1.030 15 S CA 1.887 60.145 58.200 0.097 0.000 1.002 15 S CB -0.618 62.618 63.200 0.060 0.000 0.829 15 S HN 0.662 nan 8.310 nan 0.000 0.467 16 T N 2.070 116.698 114.554 0.123 0.000 2.746 16 T HA -0.022 4.329 4.350 0.001 0.000 0.267 16 T C 1.730 176.454 174.700 0.040 0.000 1.039 16 T CA 1.741 63.881 62.100 0.068 0.000 1.142 16 T CB -0.435 68.465 68.868 0.052 0.000 0.866 16 T HN 0.406 nan 8.240 nan 0.000 0.444 17 M N 1.218 120.858 119.600 0.067 0.000 2.229 17 M HA 0.059 4.540 4.480 0.001 0.000 0.264 17 M C 2.052 178.375 176.300 0.039 0.000 1.063 17 M CA 1.371 56.682 55.300 0.018 0.000 1.114 17 M CB -0.330 32.289 32.600 0.032 0.000 1.387 17 M HN 0.007 nan 8.290 nan 0.000 0.420 18 R N -0.906 119.642 120.500 0.079 0.000 2.081 18 R HA -0.140 4.200 4.340 0.001 0.000 0.235 18 R C 2.308 178.636 176.300 0.047 0.000 1.131 18 R CA 1.512 57.656 56.100 0.073 0.000 0.960 18 R CB -0.529 29.820 30.300 0.081 0.000 0.856 18 R HN 0.271 nan 8.270 nan 0.000 0.436 19 R N 1.367 121.889 120.500 0.036 0.000 2.096 19 R HA -0.054 4.287 4.340 0.001 0.000 0.235 19 R C 1.984 178.283 176.300 -0.002 0.000 1.127 19 R CA 1.328 57.439 56.100 0.020 0.000 0.968 19 R CB -0.495 29.815 30.300 0.018 0.000 0.861 19 R HN 0.192 nan 8.270 nan 0.000 0.440 20 I N -0.569 119.986 120.570 -0.024 0.000 2.142 20 I HA -0.279 3.892 4.170 0.001 0.000 0.240 20 I C 2.027 178.111 176.117 -0.055 0.000 1.078 20 I CA 1.255 62.516 61.300 -0.064 0.000 1.343 20 I CB -0.266 37.658 38.000 -0.126 0.000 1.046 20 I HN -0.018 nan 8.210 nan 0.000 0.405 21 V N 0.793 120.690 119.914 -0.028 0.000 2.343 21 V HA -0.300 3.821 4.120 0.001 0.000 0.247 21 V C 2.610 178.714 176.094 0.016 0.000 1.051 21 V CA 2.031 64.351 62.300 0.034 0.000 1.036 21 V CB -0.863 31.020 31.823 0.101 0.000 0.654 21 V HN 0.427 nan 8.190 nan 0.000 0.451 22 R N 0.381 120.889 120.500 0.013 0.000 2.091 22 R HA -0.214 4.126 4.340 0.001 0.000 0.238 22 R C 2.318 178.613 176.300 -0.008 0.000 1.136 22 R CA 2.019 58.120 56.100 0.002 0.000 0.959 22 R CB -0.466 29.848 30.300 0.023 0.000 0.856 22 R HN 0.581 nan 8.270 nan 0.000 0.437 23 N N 0.661 119.358 118.700 -0.005 0.000 2.142 23 N HA -0.141 4.600 4.740 0.001 0.000 0.186 23 N C 1.963 177.470 175.510 -0.005 0.000 1.023 23 N CA 1.174 54.220 53.050 -0.007 0.000 0.852 23 N CB -0.004 38.475 38.487 -0.012 0.000 0.998 23 N HN 0.260 nan 8.380 nan 0.000 0.424 24 L N 0.854 122.078 121.223 0.002 0.000 2.046 24 L HA -0.142 4.199 4.340 0.001 0.000 0.208 24 L C 2.483 179.366 176.870 0.021 0.000 1.077 24 L CA 0.744 55.600 54.840 0.027 0.000 0.747 24 L CB -0.431 41.676 42.059 0.081 0.000 0.896 24 L HN 0.173 nan 8.230 nan 0.000 0.432 25 L N -0.157 121.055 121.223 -0.019 0.000 2.046 25 L HA -0.257 4.084 4.340 0.001 0.000 0.208 25 L C 2.723 179.603 176.870 0.017 0.000 1.077 25 L CA 1.365 56.173 54.840 -0.054 0.000 0.747 25 L CB -0.467 41.436 42.059 -0.260 0.000 0.896 25 L HN 0.261 nan 8.230 nan 0.000 0.432 26 K N 0.504 120.900 120.400 -0.006 0.000 2.032 26 K HA -0.286 4.035 4.320 0.001 0.000 0.209 26 K C 2.064 178.653 176.600 -0.018 0.000 1.048 26 K CA 2.010 58.292 56.287 -0.007 0.000 0.927 26 K CB -0.081 32.416 32.500 -0.006 0.000 0.712 26 K HN 0.293 nan 8.250 nan 0.000 0.441 27 E N 0.452 120.647 120.200 -0.008 0.000 2.160 27 E HA -0.186 4.165 4.350 0.001 0.000 0.195 27 E C 1.609 178.197 176.600 -0.020 0.000 0.991 27 E CA 1.012 57.406 56.400 -0.011 0.000 0.810 27 E CB -0.009 29.692 29.700 0.002 0.000 0.742 27 E HN 0.380 nan 8.360 nan 0.000 0.466 28 L N -0.870 120.350 121.223 -0.005 0.000 2.558 28 L HA 0.235 4.576 4.340 0.001 0.000 0.225 28 L C 1.470 178.208 176.870 -0.220 0.000 1.128 28 L CA 0.464 55.290 54.840 -0.023 0.000 0.868 28 L CB 0.281 42.423 42.059 0.138 0.000 1.006 28 L HN 0.467 nan 8.230 nan 0.000 0.454 29 G N -0.316 108.352 108.800 -0.221 0.000 2.163 29 G HA2 -0.256 3.705 3.960 0.001 0.000 0.213 29 G HA3 -0.256 3.705 3.960 0.001 0.000 0.213 29 G C -0.087 174.557 174.900 -0.425 0.000 0.991 29 G CA -0.637 44.261 45.100 -0.337 0.000 0.653 29 G HN 0.148 nan 8.290 nan 0.000 0.518 30 F N 1.963 121.879 119.950 -0.057 0.000 2.293 30 F HA 0.472 5.000 4.527 0.001 0.000 0.370 30 F C 1.081 176.830 175.800 -0.085 0.000 1.090 30 F CA -1.088 56.871 58.000 -0.068 0.000 1.133 30 F CB 0.936 39.782 39.000 -0.256 0.000 1.360 30 F HN -0.033 nan 8.300 nan 0.000 0.489 31 N N 1.193 119.966 118.700 0.121 0.000 2.282 31 N HA -0.055 4.686 4.740 0.001 0.000 0.185 31 N C 0.162 175.737 175.510 0.109 0.000 1.099 31 N CA 0.129 53.227 53.050 0.078 0.000 0.878 31 N CB 0.226 38.737 38.487 0.040 0.000 0.993 31 N HN 0.311 nan 8.380 nan 0.000 0.481 32 N N 1.667 120.471 118.700 0.174 0.000 2.807 32 N HA 0.127 4.868 4.740 0.001 0.000 0.259 32 N C -1.381 174.269 175.510 0.234 0.000 1.149 32 N CA 0.051 53.203 53.050 0.170 0.000 1.042 32 N CB 0.104 38.690 38.487 0.165 0.000 1.367 32 N HN -0.221 nan 8.380 nan 0.000 0.516 33 V N 2.079 122.101 119.914 0.180 0.000 2.656 33 V HA 0.518 4.639 4.120 0.001 0.000 0.307 33 V C -0.210 176.002 176.094 0.197 0.000 1.051 33 V CA -0.829 61.600 62.300 0.215 0.000 0.893 33 V CB 2.084 33.983 31.823 0.126 0.000 0.999 33 V HN 0.373 nan 8.190 nan 0.000 0.426 34 E N 2.215 122.579 120.200 0.273 0.000 2.378 34 E HA 0.685 5.036 4.350 0.001 0.000 0.265 34 E C -1.091 175.631 176.600 0.203 0.000 0.932 34 E CA -0.765 55.782 56.400 0.244 0.000 0.795 34 E CB 2.835 32.748 29.700 0.356 0.000 1.296 34 E HN 0.742 nan 8.360 nan 0.000 0.438 35 E N -0.227 120.058 120.200 0.142 0.000 2.336 35 E HA 0.793 5.143 4.350 0.001 0.000 0.267 35 E C -1.218 175.419 176.600 0.061 0.000 0.906 35 E CA -1.060 55.399 56.400 0.098 0.000 0.781 35 E CB 2.365 32.114 29.700 0.082 0.000 1.261 35 E HN 0.464 nan 8.360 nan 0.000 0.436 36 A N 0.896 123.740 122.820 0.039 0.000 2.539 36 A HA 0.339 4.660 4.320 0.001 0.000 0.296 36 A C -0.035 177.558 177.584 0.014 0.000 1.073 36 A CA -0.667 51.377 52.037 0.012 0.000 0.700 36 A CB 1.138 20.126 19.000 -0.021 0.000 1.296 36 A HN 0.841 nan 8.150 nan 0.000 0.405 37 E N 0.206 120.405 120.200 -0.001 0.000 2.452 37 E HA 0.241 4.592 4.350 0.001 0.000 0.197 37 E C -0.160 176.426 176.600 -0.023 0.000 1.022 37 E CA 0.725 57.117 56.400 -0.012 0.000 0.890 37 E CB 0.076 29.759 29.700 -0.028 0.000 0.918 37 E HN 0.683 nan 8.360 nan 0.000 0.496 38 D N -1.873 118.514 120.400 -0.022 0.000 2.738 38 D HA 0.114 4.754 4.640 0.001 0.000 0.308 38 D C 0.889 177.170 176.300 -0.032 0.000 1.311 38 D CA -0.226 53.757 54.000 -0.029 0.000 0.799 38 D CB 0.155 40.930 40.800 -0.042 0.000 1.332 38 D HN -0.123 nan 8.370 nan 0.000 0.441 39 G N -0.497 108.278 108.800 -0.041 0.000 2.440 39 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 39 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 39 G C 1.357 176.230 174.900 -0.046 0.000 1.154 39 G CA 1.493 46.565 45.100 -0.046 0.000 0.767 39 G HN 0.331 nan 8.290 nan 0.000 0.552 40 V N 1.181 121.070 119.914 -0.042 0.000 2.358 40 V HA -0.137 3.984 4.120 0.001 0.000 0.246 40 V C 2.487 178.561 176.094 -0.034 0.000 1.047 40 V CA 2.150 64.428 62.300 -0.037 0.000 1.035 40 V CB -0.404 31.398 31.823 -0.034 0.000 0.658 40 V HN 0.410 nan 8.190 nan 0.000 0.452 41 D N 0.506 120.887 120.400 -0.032 0.000 2.117 41 D HA -0.153 4.488 4.640 0.001 0.000 0.197 41 D C 2.112 178.388 176.300 -0.040 0.000 0.987 41 D CA 1.619 55.602 54.000 -0.027 0.000 0.829 41 D CB -0.120 40.667 40.800 -0.022 0.000 0.961 41 D HN 0.357 nan 8.370 nan 0.000 0.460 42 A N 0.214 123.003 122.820 -0.052 0.000 1.877 42 A HA -0.111 4.210 4.320 0.001 0.000 0.216 42 A C 2.510 180.033 177.584 -0.102 0.000 1.186 42 A CA 1.277 53.262 52.037 -0.086 0.000 0.620 42 A CB -0.936 18.019 19.000 -0.075 0.000 0.822 42 A HN 0.372 nan 8.150 nan 0.000 0.443 43 L N -0.228 120.953 121.223 -0.070 0.000 2.079 43 L HA -0.231 4.109 4.340 0.001 0.000 0.210 43 L C 2.393 179.236 176.870 -0.044 0.000 1.081 43 L CA 1.265 56.070 54.840 -0.059 0.000 0.752 43 L CB -0.649 41.384 42.059 -0.042 0.000 0.896 43 L HN 0.397 nan 8.230 nan 0.000 0.433 44 N N 0.109 118.789 118.700 -0.033 0.000 2.084 44 N HA -0.160 4.581 4.740 0.001 0.000 0.190 44 N C 1.751 177.262 175.510 0.002 0.000 1.030 44 N CA 1.140 54.184 53.050 -0.011 0.000 0.849 44 N CB -0.125 38.360 38.487 -0.004 0.000 1.012 44 N HN 0.321 nan 8.380 nan 0.000 0.423 45 K N 0.945 121.333 120.400 -0.021 0.000 2.057 45 K HA -0.048 4.273 4.320 0.001 0.000 0.207 45 K C 2.153 178.766 176.600 0.021 0.000 1.049 45 K CA 0.675 56.966 56.287 0.007 0.000 0.931 45 K CB -0.396 32.060 32.500 -0.072 0.000 0.714 45 K HN 0.241 nan 8.250 nan 0.000 0.440 46 L N 1.377 122.523 121.223 -0.128 0.000 2.201 46 L HA -0.171 4.170 4.340 0.001 0.000 0.212 46 L C 2.586 179.499 176.870 0.072 0.000 1.105 46 L CA 0.835 55.635 54.840 -0.066 0.000 0.775 46 L CB -0.418 41.566 42.059 -0.124 0.000 0.913 46 L HN 0.177 nan 8.230 nan 0.000 0.440 47 Q N 0.105 119.929 119.800 0.041 0.000 2.135 47 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 47 Q C 2.471 178.515 176.000 0.074 0.000 0.981 47 Q CA 1.688 57.518 55.803 0.046 0.000 0.856 47 Q CB -0.415 28.339 28.738 0.027 0.000 0.902 47 Q HN 0.549 nan 8.270 nan 0.000 0.425 48 A N 0.611 123.495 122.820 0.108 0.000 1.978 48 A HA 0.142 4.462 4.320 0.001 0.000 0.220 48 A C 1.176 178.823 177.584 0.105 0.000 1.170 48 A CA 1.577 53.679 52.037 0.108 0.000 0.636 48 A CB -0.651 18.432 19.000 0.138 0.000 0.810 48 A HN 0.497 nan 8.150 nan 0.000 0.448 49 G N -4.204 104.695 108.800 0.164 0.000 2.661 49 G HA2 0.413 4.374 3.960 0.001 0.000 0.685 49 G HA3 0.413 4.374 3.960 0.001 0.000 0.685 49 G C 0.989 175.922 174.900 0.054 0.000 1.298 49 G CA 0.402 45.575 45.100 0.121 0.000 0.855 49 G HN 2.097 nan 8.290 nan 0.000 0.560 50 G N -1.710 107.100 108.800 0.017 0.000 2.179 50 G HA2 -0.168 3.792 3.960 0.001 0.000 0.260 50 G HA3 -0.168 3.792 3.960 0.001 0.000 0.260 50 G C 0.574 175.396 174.900 -0.131 0.000 0.977 50 G CA 1.306 46.360 45.100 -0.076 0.000 0.641 50 G HN 1.681 nan 8.290 nan 0.000 0.533 51 Y N 0.037 120.345 120.300 0.014 0.000 2.336 51 Y HA 0.451 5.002 4.550 0.002 0.000 0.331 51 Y C 1.666 177.555 175.900 -0.019 0.000 1.211 51 Y CA 1.051 59.157 58.100 0.010 0.000 1.346 51 Y CB 1.639 40.108 38.460 0.015 0.000 1.271 51 Y HN 0.092 nan 8.280 nan 0.000 0.538 52 G N 1.456 110.321 108.800 0.109 0.000 3.104 52 G HA2 0.147 4.108 3.960 0.001 0.000 0.237 52 G HA3 0.147 4.108 3.960 0.001 0.000 0.237 52 G C -0.997 173.889 174.900 -0.024 0.000 1.035 52 G CA 0.191 45.301 45.100 0.016 0.000 0.844 52 G HN 0.399 nan 8.290 nan 0.000 0.531 53 F N 0.525 120.326 119.950 -0.248 0.000 2.635 53 F HA 0.566 5.094 4.527 0.001 0.000 0.314 53 F C -1.422 174.287 175.800 -0.152 0.000 1.119 53 F CA -0.992 56.801 58.000 -0.345 0.000 1.000 53 F CB 2.033 40.462 39.000 -0.950 0.000 1.278 53 F HN -0.127 nan 8.300 nan 0.000 0.446 54 V N 6.400 126.330 119.914 0.026 0.000 2.495 54 V HA 0.550 4.671 4.120 0.001 0.000 0.298 54 V C -0.388 175.869 176.094 0.272 0.000 1.031 54 V CA -0.652 61.728 62.300 0.134 0.000 0.871 54 V CB 1.923 33.733 31.823 -0.020 0.000 0.988 54 V HN 0.555 nan 8.190 nan 0.000 0.432 55 I N 4.577 125.336 120.570 0.314 0.000 2.410 55 I HA 0.575 4.746 4.170 0.001 0.000 0.286 55 I C -0.157 176.078 176.117 0.196 0.000 1.009 55 I CA -0.065 61.407 61.300 0.288 0.000 1.111 55 I CB 1.957 40.141 38.000 0.307 0.000 1.262 55 I HN 0.743 nan 8.210 nan 0.000 0.443 56 S N 2.499 118.301 115.700 0.170 0.000 2.549 56 S HA 0.510 4.981 4.470 0.001 0.000 0.280 56 S C -1.074 173.635 174.600 0.182 0.000 1.109 56 S CA -0.996 57.291 58.200 0.146 0.000 0.905 56 S CB 2.331 65.589 63.200 0.097 0.000 1.081 56 S HN 0.543 nan 8.310 nan 0.000 0.477 57 D N 0.646 121.152 120.400 0.177 0.000 2.344 57 D HA 0.189 4.830 4.640 0.001 0.000 0.244 57 D C 0.634 177.082 176.300 0.247 0.000 1.134 57 D CA -0.432 53.700 54.000 0.221 0.000 0.930 57 D CB 0.526 41.448 40.800 0.202 0.000 1.175 57 D HN 0.692 nan 8.370 nan 0.000 0.437 58 W N 2.530 123.875 121.300 0.076 0.000 2.453 58 W HA -0.025 4.635 4.660 0.001 0.000 0.289 58 W C 0.093 176.639 176.519 0.045 0.000 1.215 58 W CA 0.236 57.611 57.345 0.052 0.000 1.297 58 W CB 0.156 29.644 29.460 0.047 0.000 1.113 58 W HN 0.325 nan 8.180 nan 0.000 0.551 59 N N 1.527 120.331 118.700 0.173 0.000 2.485 59 N HA 0.282 5.023 4.740 0.001 0.000 0.243 59 N C -1.279 174.264 175.510 0.055 0.000 0.987 59 N CA 0.240 53.326 53.050 0.060 0.000 0.940 59 N CB 0.235 38.822 38.487 0.165 0.000 1.122 59 N HN -0.096 nan 8.380 nan 0.000 0.509 60 M N 2.729 122.315 119.600 -0.023 0.000 2.520 60 M HA 0.466 4.946 4.480 0.001 0.000 0.283 60 M C -2.506 173.762 176.300 -0.052 0.000 1.237 60 M CA -1.696 53.593 55.300 -0.019 0.000 0.885 60 M CB 2.867 35.456 32.600 -0.018 0.000 1.727 60 M HN 0.298 nan 8.290 nan 0.000 0.468 61 P HA 0.347 nan 4.420 nan 0.000 0.276 61 P C -0.553 176.712 177.300 -0.059 0.000 1.252 61 P CA 0.074 63.141 63.100 -0.056 0.000 0.802 61 P CB 0.826 32.492 31.700 -0.058 0.000 1.035 62 N N -1.575 117.092 118.700 -0.056 0.000 2.568 62 N HA -0.242 4.499 4.740 0.001 0.000 0.218 62 N C 0.321 175.794 175.510 -0.061 0.000 0.244 62 N CA 2.075 55.093 53.050 -0.053 0.000 4.081 62 N CB -1.255 37.204 38.487 -0.047 0.000 0.872 62 N HN 0.635 nan 8.380 nan 0.000 0.235 63 M N 2.019 121.577 119.600 -0.068 0.000 2.165 63 M HA 0.256 4.737 4.480 0.001 0.000 0.283 63 M C -1.411 174.829 176.300 -0.101 0.000 0.978 63 M CA -0.643 54.608 55.300 -0.081 0.000 0.948 63 M CB 1.443 34.003 32.600 -0.067 0.000 1.599 63 M HN 0.230 nan 8.290 nan 0.000 0.450 64 D N 3.308 123.619 120.400 -0.148 0.000 2.447 64 D HA 0.381 5.022 4.640 0.001 0.000 0.265 64 D C 1.199 177.377 176.300 -0.203 0.000 1.250 64 D CA -0.027 53.852 54.000 -0.202 0.000 1.046 64 D CB 0.120 40.720 40.800 -0.333 0.000 1.095 64 D HN 0.644 nan 8.370 nan 0.000 0.555 65 G N -0.883 107.777 108.800 -0.233 0.000 2.440 65 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 65 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 65 G C 1.315 176.138 174.900 -0.129 0.000 1.154 65 G CA 0.976 46.014 45.100 -0.103 0.000 0.767 65 G HN 0.404 nan 8.290 nan 0.000 0.552 66 L N 0.508 121.510 121.223 -0.368 0.000 2.046 66 L HA 0.028 4.369 4.340 0.001 0.000 0.208 66 L C 2.586 179.376 176.870 -0.134 0.000 1.077 66 L CA 1.831 56.530 54.840 -0.234 0.000 0.747 66 L CB -0.356 41.438 42.059 -0.441 0.000 0.896 66 L HN 0.119 nan 8.230 nan 0.000 0.432 67 E N -0.514 119.587 120.200 -0.165 0.000 2.106 67 E HA -0.190 4.161 4.350 0.001 0.000 0.192 67 E C 2.148 178.704 176.600 -0.074 0.000 0.984 67 E CA 1.236 57.572 56.400 -0.106 0.000 0.806 67 E CB -0.562 29.072 29.700 -0.111 0.000 0.750 67 E HN 0.435 nan 8.360 nan 0.000 0.458 68 L N 1.166 122.344 121.223 -0.075 0.000 2.017 68 L HA -0.134 4.207 4.340 0.001 0.000 0.208 68 L C 2.302 179.149 176.870 -0.038 0.000 1.073 68 L CA 1.366 56.174 54.840 -0.052 0.000 0.745 68 L CB -0.851 41.181 42.059 -0.045 0.000 0.894 68 L HN 0.130 nan 8.230 nan 0.000 0.432 69 L N -0.154 121.054 121.223 -0.025 0.000 2.012 69 L HA -0.225 4.116 4.340 0.001 0.000 0.210 69 L C 2.462 179.322 176.870 -0.016 0.000 1.073 69 L CA 1.939 56.773 54.840 -0.009 0.000 0.748 69 L CB -0.838 41.238 42.059 0.028 0.000 0.891 69 L HN 0.281 nan 8.230 nan 0.000 0.431 70 K N -1.148 119.241 120.400 -0.019 0.000 2.057 70 K HA -0.140 4.181 4.320 0.001 0.000 0.207 70 K C 1.888 178.473 176.600 -0.024 0.000 1.049 70 K CA 1.967 58.243 56.287 -0.019 0.000 0.931 70 K CB -0.389 32.097 32.500 -0.024 0.000 0.714 70 K HN 0.455 nan 8.250 nan 0.000 0.440 71 T N 1.654 116.190 114.554 -0.030 0.000 2.777 71 T HA -0.073 4.278 4.350 0.001 0.000 0.266 71 T C 1.937 176.620 174.700 -0.028 0.000 1.040 71 T CA 0.988 63.070 62.100 -0.029 0.000 1.141 71 T CB -0.159 68.688 68.868 -0.034 0.000 0.868 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 I N 0.672 121.222 120.570 -0.033 0.000 2.208 72 I HA -0.189 3.982 4.170 0.001 0.000 0.245 72 I C 2.795 178.894 176.117 -0.030 0.000 1.097 72 I CA 1.148 62.427 61.300 -0.035 0.000 1.363 72 I CB -0.209 37.763 38.000 -0.046 0.000 1.051 72 I HN 0.052 nan 8.210 nan 0.000 0.413 73 R N 0.639 121.122 120.500 -0.027 0.000 2.115 73 R HA -0.005 4.336 4.340 0.001 0.000 0.230 73 R C 2.130 178.419 176.300 -0.018 0.000 1.111 73 R CA 1.357 57.443 56.100 -0.023 0.000 0.976 73 R CB -0.654 29.635 30.300 -0.018 0.000 0.870 73 R HN 0.355 nan 8.270 nan 0.000 0.445 74 A N 0.944 123.754 122.820 -0.017 0.000 2.169 74 A HA -0.046 4.274 4.320 0.001 0.000 0.212 74 A C 0.693 178.269 177.584 -0.014 0.000 1.153 74 A CA -0.020 52.008 52.037 -0.015 0.000 0.756 74 A CB -0.119 18.872 19.000 -0.015 0.000 0.813 74 A HN 0.109 nan 8.150 nan 0.000 0.471 75 D N -0.399 119.992 120.400 -0.015 0.000 2.304 75 D HA 0.302 4.943 4.640 0.001 0.000 0.250 75 D C 1.346 177.640 176.300 -0.010 0.000 1.107 75 D CA 0.591 54.583 54.000 -0.013 0.000 0.885 75 D CB 1.545 42.337 40.800 -0.014 0.000 1.192 75 D HN 0.055 nan 8.370 nan 0.000 0.436 76 G N 3.024 111.820 108.800 -0.007 0.000 2.433 76 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 76 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 76 G C 1.342 176.240 174.900 -0.004 0.000 1.186 76 G CA 1.038 46.135 45.100 -0.005 0.000 0.779 76 G HN 0.604 nan 8.290 nan 0.000 0.543 77 A N 0.078 122.897 122.820 -0.001 0.000 2.014 77 A HA 0.253 4.574 4.320 0.001 0.000 0.218 77 A C 2.208 179.792 177.584 0.001 0.000 1.163 77 A CA 1.371 53.409 52.037 0.003 0.000 0.652 77 A CB -0.172 18.833 19.000 0.008 0.000 0.808 77 A HN 0.405 nan 8.150 nan 0.000 0.449 78 M N -0.273 119.325 119.600 -0.004 0.000 2.346 78 M HA 0.041 4.522 4.480 0.001 0.000 0.280 78 M C 1.703 177.989 176.300 -0.022 0.000 1.075 78 M CA 0.632 55.926 55.300 -0.010 0.000 0.989 78 M CB 0.308 32.902 32.600 -0.010 0.000 1.447 78 M HN 0.476 nan 8.290 nan 0.000 0.511 79 S N 1.131 116.819 115.700 -0.019 0.000 2.420 79 S HA -0.145 4.326 4.470 0.001 0.000 0.237 79 S C 1.668 176.249 174.600 -0.032 0.000 1.023 79 S CA 1.386 59.572 58.200 -0.024 0.000 0.991 79 S CB -0.312 62.878 63.200 -0.017 0.000 0.792 79 S HN 0.524 nan 8.310 nan 0.000 0.488 80 A N 0.074 122.874 122.820 -0.033 0.000 2.348 80 A HA 0.549 4.870 4.320 0.001 0.000 0.224 80 A C 0.527 178.070 177.584 -0.068 0.000 1.227 80 A CA -0.514 51.498 52.037 -0.041 0.000 0.885 80 A CB -0.248 18.735 19.000 -0.027 0.000 0.933 80 A HN 0.477 nan 8.150 nan 0.000 0.506 81 L N 1.848 123.025 121.223 -0.076 0.000 2.534 81 L HA 0.234 4.575 4.340 0.001 0.000 0.271 81 L C -2.446 174.297 176.870 -0.211 0.000 1.178 81 L CA -1.503 53.267 54.840 -0.118 0.000 0.907 81 L CB 0.108 42.115 42.059 -0.088 0.000 1.164 81 L HN 0.001 nan 8.230 nan 0.000 0.482 82 P HA 0.076 nan 4.420 nan 0.000 0.265 82 P C -1.288 175.608 177.300 -0.673 0.000 1.193 82 P CA 0.098 62.834 63.100 -0.607 0.000 0.765 82 P CB 0.636 31.716 31.700 -1.033 0.000 0.823 83 V N 4.911 124.559 119.914 -0.443 0.000 2.482 83 V HA 0.273 4.394 4.120 0.001 0.000 0.295 83 V C -0.414 175.611 176.094 -0.116 0.000 1.026 83 V CA -0.656 61.499 62.300 -0.241 0.000 0.856 83 V CB 1.702 33.466 31.823 -0.098 0.000 1.001 83 V HN 0.330 nan 8.190 nan 0.000 0.424 84 L N 6.054 127.289 121.223 0.021 0.000 2.265 84 L HA 0.740 5.081 4.340 0.001 0.000 0.289 84 L C -0.337 176.615 176.870 0.137 0.000 1.033 84 L CA -0.232 54.681 54.840 0.120 0.000 0.814 84 L CB 1.314 43.530 42.059 0.263 0.000 1.203 84 L HN 0.737 nan 8.230 nan 0.000 0.423 85 M N 5.246 124.931 119.600 0.141 0.000 2.180 85 M HA 0.504 4.985 4.480 0.001 0.000 0.358 85 M C -1.109 175.306 176.300 0.192 0.000 1.233 85 M CA 0.008 55.425 55.300 0.195 0.000 1.114 85 M CB 1.167 33.905 32.600 0.231 0.000 1.594 85 M HN 0.409 nan 8.290 nan 0.000 0.467 86 V N 3.761 123.808 119.914 0.223 0.000 2.513 86 V HA 0.763 4.884 4.120 0.001 0.000 0.299 86 V C -0.136 176.102 176.094 0.240 0.000 1.035 86 V CA -0.558 61.883 62.300 0.234 0.000 0.889 86 V CB 1.757 33.751 31.823 0.286 0.000 0.988 86 V HN 0.880 nan 8.190 nan 0.000 0.440 87 T N 2.333 117.007 114.554 0.201 0.000 2.894 87 T HA 0.618 4.969 4.350 0.001 0.000 0.309 87 T C 0.664 175.439 174.700 0.124 0.000 1.208 87 T CA 0.396 62.586 62.100 0.151 0.000 1.016 87 T CB 1.964 70.834 68.868 0.003 0.000 1.192 87 T HN 0.758 nan 8.240 nan 0.000 0.491 88 A N 2.104 124.985 122.820 0.101 0.000 2.021 88 A HA 0.356 4.676 4.320 0.001 0.000 0.216 88 A C 0.740 178.353 177.584 0.047 0.000 1.163 88 A CA 0.666 52.744 52.037 0.068 0.000 0.676 88 A CB -0.103 18.930 19.000 0.054 0.000 0.818 88 A HN 0.731 nan 8.150 nan 0.000 0.453 89 E N -0.651 119.568 120.200 0.031 0.000 2.287 89 E HA 0.543 4.894 4.350 0.001 0.000 0.274 89 E C -0.934 175.643 176.600 -0.038 0.000 0.896 89 E CA -0.656 55.749 56.400 0.008 0.000 0.788 89 E CB 1.693 31.398 29.700 0.009 0.000 1.244 89 E HN 0.282 nan 8.360 nan 0.000 0.408 90 A N 4.449 127.258 122.820 -0.019 0.000 2.488 90 A HA 0.342 4.663 4.320 0.001 0.000 0.249 90 A C -0.459 177.057 177.584 -0.113 0.000 1.083 90 A CA 0.197 52.195 52.037 -0.065 0.000 0.768 90 A CB 0.315 19.339 19.000 0.041 0.000 1.017 90 A HN 0.553 nan 8.150 nan 0.000 0.496 91 K N 2.018 122.294 120.400 -0.206 0.000 2.507 91 K HA 0.217 4.538 4.320 0.001 0.000 0.251 91 K C 0.644 177.125 176.600 -0.199 0.000 0.943 91 K CA -0.752 55.439 56.287 -0.161 0.000 0.794 91 K CB 2.270 34.688 32.500 -0.137 0.000 1.188 91 K HN 0.767 nan 8.250 nan 0.000 0.428 92 K N 1.886 122.208 120.400 -0.130 0.000 2.032 92 K HA -0.296 4.025 4.320 0.001 0.000 0.218 92 K C 0.741 177.258 176.600 -0.139 0.000 1.054 92 K CA 2.268 58.481 56.287 -0.122 0.000 0.941 92 K CB 0.195 32.654 32.500 -0.070 0.000 0.720 92 K HN 0.511 nan 8.250 nan 0.000 0.449 93 E N 0.428 120.568 120.200 -0.099 0.000 2.110 93 E HA -0.146 4.205 4.350 0.001 0.000 0.193 93 E C 1.810 178.345 176.600 -0.109 0.000 0.988 93 E CA 1.328 57.685 56.400 -0.071 0.000 0.804 93 E CB -0.161 29.528 29.700 -0.018 0.000 0.745 93 E HN 0.362 nan 8.360 nan 0.000 0.458 94 N N 0.022 118.598 118.700 -0.206 0.000 2.120 94 N HA -0.132 4.609 4.740 0.001 0.000 0.188 94 N C 1.951 177.123 175.510 -0.562 0.000 1.024 94 N CA 1.578 54.367 53.050 -0.436 0.000 0.852 94 N CB -0.410 37.607 38.487 -0.783 0.000 1.003 94 N HN 0.276 nan 8.380 nan 0.000 0.424 95 V N -1.051 118.544 119.914 -0.530 0.000 2.358 95 V HA -0.078 4.042 4.120 0.001 0.000 0.246 95 V C 2.043 177.952 176.094 -0.307 0.000 1.047 95 V CA 1.257 63.203 62.300 -0.591 0.000 1.035 95 V CB -0.756 30.674 31.823 -0.655 0.000 0.658 95 V HN 0.097 nan 8.190 nan 0.000 0.452 96 I N 1.183 121.637 120.570 -0.194 0.000 2.233 96 I HA -0.058 4.113 4.170 0.001 0.000 0.243 96 I C 2.945 179.032 176.117 -0.049 0.000 1.093 96 I CA 1.524 62.767 61.300 -0.095 0.000 1.380 96 I CB -0.631 37.331 38.000 -0.064 0.000 1.067 96 I HN 0.336 nan 8.210 nan 0.000 0.413 97 A N 0.702 123.507 122.820 -0.024 0.000 1.883 97 A HA -0.222 4.099 4.320 0.001 0.000 0.217 97 A C 2.517 180.159 177.584 0.097 0.000 1.186 97 A CA 2.073 54.150 52.037 0.067 0.000 0.624 97 A CB -0.987 18.115 19.000 0.171 0.000 0.822 97 A HN 0.431 nan 8.150 nan 0.000 0.444 98 A N -0.286 122.575 122.820 0.069 0.000 1.902 98 A HA 0.173 4.494 4.320 0.001 0.000 0.217 98 A C 2.526 180.138 177.584 0.046 0.000 1.181 98 A CA 2.161 54.264 52.037 0.111 0.000 0.623 98 A CB -1.052 17.948 19.000 -0.001 0.000 0.818 98 A HN 1.063 nan 8.150 nan 0.000 0.443 99 A N -0.560 122.255 122.820 -0.008 0.000 1.877 99 A HA -0.220 4.101 4.320 0.001 0.000 0.216 99 A C 2.112 179.703 177.584 0.011 0.000 1.186 99 A CA 1.659 53.698 52.037 0.003 0.000 0.620 99 A CB -0.666 18.326 19.000 -0.013 0.000 0.822 99 A HN 0.643 nan 8.150 nan 0.000 0.443 100 Q N -0.761 119.045 119.800 0.010 0.000 2.226 100 Q HA -0.026 4.315 4.340 0.001 0.000 0.204 100 Q C 2.036 178.047 176.000 0.018 0.000 0.975 100 Q CA 1.078 56.888 55.803 0.012 0.000 0.866 100 Q CB -0.321 28.423 28.738 0.010 0.000 0.915 100 Q HN 0.672 nan 8.270 nan 0.000 0.440 101 A N 0.017 122.856 122.820 0.033 0.000 2.238 101 A HA 0.283 4.604 4.320 0.001 0.000 0.208 101 A C 1.425 179.021 177.584 0.021 0.000 1.177 101 A CA 0.823 52.879 52.037 0.032 0.000 0.804 101 A CB -0.134 18.898 19.000 0.054 0.000 0.823 101 A HN 0.452 nan 8.150 nan 0.000 0.482 102 G N -2.186 106.624 108.800 0.017 0.000 2.148 102 G HA2 0.161 4.122 3.960 0.001 0.000 0.203 102 G HA3 0.161 4.122 3.960 0.001 0.000 0.203 102 G C 0.373 175.273 174.900 -0.000 0.000 0.993 102 G CA 0.068 45.170 45.100 0.003 0.000 0.661 102 G HN 1.521 nan 8.290 nan 0.000 0.518 103 A N 0.392 123.225 122.820 0.021 0.000 2.498 103 A HA 0.651 4.972 4.320 0.001 0.000 0.239 103 A C 1.593 179.178 177.584 0.001 0.000 1.068 103 A CA 1.261 53.312 52.037 0.024 0.000 0.766 103 A CB 0.371 19.413 19.000 0.069 0.000 1.003 103 A HN 0.996 nan 8.150 nan 0.000 0.497 104 S N 0.949 116.627 115.700 -0.037 0.000 2.436 104 S HA 0.323 4.794 4.470 0.001 0.000 0.228 104 S C 0.981 175.574 174.600 -0.012 0.000 1.014 104 S CA 0.896 59.064 58.200 -0.054 0.000 0.950 104 S CB -0.076 63.035 63.200 -0.148 0.000 0.784 104 S HN 1.516 nan 8.310 nan 0.000 0.504 105 G N -0.126 108.685 108.800 0.020 0.000 2.441 105 G HA2 0.535 4.496 3.960 0.001 0.000 0.294 105 G HA3 0.535 4.496 3.960 0.001 0.000 0.294 105 G C -2.045 172.920 174.900 0.108 0.000 1.393 105 G CA -0.809 44.314 45.100 0.038 0.000 0.796 105 G HN 0.297 nan 8.290 nan 0.000 0.494 106 Y N -1.867 118.396 120.300 -0.061 0.000 2.544 106 Y HA 0.833 5.384 4.550 0.001 0.000 0.342 106 Y C -1.509 174.334 175.900 -0.094 0.000 1.062 106 Y CA -1.579 56.480 58.100 -0.068 0.000 1.023 106 Y CB 1.943 40.346 38.460 -0.096 0.000 1.308 106 Y HN 0.986 nan 8.280 nan 0.000 0.457 107 V N 3.772 123.592 119.914 -0.156 0.000 2.971 107 V HA 0.700 4.820 4.120 0.001 0.000 0.309 107 V C -1.598 174.494 176.094 -0.002 0.000 1.130 107 V CA -0.814 61.322 62.300 -0.273 0.000 0.964 107 V CB 2.294 33.854 31.823 -0.438 0.000 1.029 107 V HN 0.866 nan 8.190 nan 0.000 0.427 108 V N 6.813 126.742 119.914 0.025 0.000 2.439 108 V HA 0.469 4.589 4.120 0.001 0.000 0.282 108 V C 0.185 176.429 176.094 0.250 0.000 1.039 108 V CA -0.515 61.866 62.300 0.136 0.000 0.913 108 V CB 1.595 33.476 31.823 0.096 0.000 0.983 108 V HN 0.964 nan 8.190 nan 0.000 0.460 109 K N 6.478 127.032 120.400 0.256 0.000 2.123 109 K HA 0.692 5.013 4.320 0.001 0.000 0.248 109 K C -2.663 173.971 176.600 0.058 0.000 0.969 109 K CA -1.712 54.699 56.287 0.206 0.000 0.882 109 K CB 1.325 33.882 32.500 0.095 0.000 1.080 109 K HN 0.400 nan 8.250 nan 0.000 0.441 110 P HA 0.146 nan 4.420 nan 0.000 0.274 110 P C -1.090 176.199 177.300 -0.018 0.000 1.231 110 P CA -0.268 62.755 63.100 -0.128 0.000 0.790 110 P CB 0.220 31.842 31.700 -0.130 0.000 0.951 111 F N -1.829 118.110 119.950 -0.020 0.000 2.629 111 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 111 F C 0.007 175.793 175.800 -0.023 0.000 1.081 111 F CA -1.084 56.902 58.000 -0.024 0.000 0.954 111 F CB 0.700 39.682 39.000 -0.030 0.000 1.337 111 F HN 0.374 nan 8.300 nan 0.000 0.474 112 T N -1.650 113.061 114.554 0.261 0.000 2.923 112 T HA 0.650 5.001 4.350 0.001 0.000 0.281 112 T C 0.993 175.816 174.700 0.204 0.000 0.995 112 T CA -0.213 61.975 62.100 0.147 0.000 0.985 112 T CB 1.349 70.265 68.868 0.080 0.000 1.114 112 T HN 1.046 nan 8.240 nan 0.000 0.548 113 A N 0.549 123.436 122.820 0.112 0.000 1.902 113 A HA 0.195 4.516 4.320 0.001 0.000 0.217 113 A C 2.617 180.242 177.584 0.069 0.000 1.181 113 A CA 1.871 53.965 52.037 0.094 0.000 0.623 113 A CB -1.602 17.429 19.000 0.052 0.000 0.818 113 A HN 1.231 nan 8.150 nan 0.000 0.443 114 A N -1.131 121.720 122.820 0.050 0.000 1.902 114 A HA -0.099 4.221 4.320 0.001 0.000 0.217 114 A C 2.310 179.900 177.584 0.010 0.000 1.181 114 A CA 2.342 54.396 52.037 0.028 0.000 0.623 114 A CB -1.229 17.784 19.000 0.021 0.000 0.818 114 A HN 0.428 nan 8.150 nan 0.000 0.443 115 T N -0.099 114.469 114.554 0.022 0.000 2.777 115 T HA -0.098 4.252 4.350 0.001 0.000 0.266 115 T C 1.836 176.465 174.700 -0.119 0.000 1.040 115 T CA 1.449 63.531 62.100 -0.031 0.000 1.141 115 T CB -0.321 68.557 68.868 0.017 0.000 0.868 115 T HN 0.342 nan 8.240 nan 0.000 0.444 116 L N 1.516 122.686 121.223 -0.088 0.000 2.083 116 L HA 0.019 4.360 4.340 0.001 0.000 0.209 116 L C 2.383 179.174 176.870 -0.132 0.000 1.083 116 L CA 1.900 56.619 54.840 -0.201 0.000 0.752 116 L CB -0.642 41.395 42.059 -0.036 0.000 0.899 116 L HN 0.281 nan 8.230 nan 0.000 0.433 117 E N -0.488 119.688 120.200 -0.039 0.000 2.077 117 E HA -0.256 4.095 4.350 0.001 0.000 0.193 117 E C 1.928 178.509 176.600 -0.032 0.000 0.989 117 E CA 1.509 57.909 56.400 0.001 0.000 0.800 117 E CB -0.116 29.610 29.700 0.043 0.000 0.746 117 E HN 0.687 nan 8.360 nan 0.000 0.452 118 E N 0.160 120.329 120.200 -0.052 0.000 2.077 118 E HA -0.180 4.171 4.350 0.001 0.000 0.193 118 E C 2.158 178.695 176.600 -0.105 0.000 0.989 118 E CA 0.890 57.254 56.400 -0.060 0.000 0.800 118 E CB 0.073 29.736 29.700 -0.061 0.000 0.746 118 E HN 0.091 nan 8.360 nan 0.000 0.452 119 K N 0.834 121.136 120.400 -0.163 0.000 2.026 119 K HA -0.101 4.219 4.320 0.001 0.000 0.208 119 K C 2.271 178.738 176.600 -0.222 0.000 1.048 119 K CA 0.875 57.042 56.287 -0.200 0.000 0.929 119 K CB -0.534 31.806 32.500 -0.266 0.000 0.713 119 K HN 0.199 nan 8.250 nan 0.000 0.439 120 L N 1.348 122.394 121.223 -0.294 0.000 2.017 120 L HA -0.211 4.130 4.340 0.001 0.000 0.208 120 L C 2.055 178.546 176.870 -0.632 0.000 1.073 120 L CA 1.165 55.656 54.840 -0.581 0.000 0.745 120 L CB -0.611 41.103 42.059 -0.574 0.000 0.894 120 L HN 0.187 nan 8.230 nan 0.000 0.432 121 N N 0.351 118.939 118.700 -0.188 0.000 2.166 121 N HA -0.214 4.526 4.740 0.001 0.000 0.186 121 N C 1.755 177.283 175.510 0.031 0.000 1.019 121 N CA 1.236 54.322 53.050 0.061 0.000 0.856 121 N CB -0.227 38.323 38.487 0.106 0.000 0.993 121 N HN 0.354 nan 8.380 nan 0.000 0.426 122 K N 0.991 121.365 120.400 -0.044 0.000 2.057 122 K HA -0.032 4.289 4.320 0.001 0.000 0.207 122 K C 2.030 178.621 176.600 -0.015 0.000 1.049 122 K CA 0.859 57.132 56.287 -0.024 0.000 0.931 122 K CB -0.129 32.338 32.500 -0.055 0.000 0.714 122 K HN 0.071 nan 8.250 nan 0.000 0.440 123 I N 0.578 121.102 120.570 -0.077 0.000 2.202 123 I HA -0.248 3.922 4.170 0.001 0.000 0.242 123 I C 1.966 178.134 176.117 0.085 0.000 1.091 123 I CA 0.964 62.244 61.300 -0.034 0.000 1.368 123 I CB -0.254 37.718 38.000 -0.046 0.000 1.058 123 I HN 0.087 nan 8.210 nan 0.000 0.410 124 F N 1.091 121.111 119.950 0.118 0.000 2.126 124 F HA -0.255 4.274 4.527 0.003 0.000 0.299 124 F C 2.589 178.428 175.800 0.065 0.000 1.096 124 F CA 1.718 59.780 58.000 0.103 0.000 1.255 124 F CB -1.077 37.989 39.000 0.110 0.000 0.997 124 F HN 0.164 nan 8.300 nan 0.000 0.479 125 E N 0.562 120.907 120.200 0.241 0.000 2.047 125 E HA -0.243 4.107 4.350 0.001 0.000 0.191 125 E C 2.323 178.982 176.600 0.098 0.000 0.987 125 E CA 1.437 57.921 56.400 0.141 0.000 0.799 125 E CB -0.167 29.594 29.700 0.100 0.000 0.752 125 E HN 0.320 nan 8.360 nan 0.000 0.449 126 K N 0.187 120.634 120.400 0.079 0.000 2.103 126 K HA -0.128 4.193 4.320 0.001 0.000 0.207 126 K C 1.914 178.548 176.600 0.056 0.000 1.048 126 K CA 1.359 57.677 56.287 0.052 0.000 0.930 126 K CB -0.046 32.473 32.500 0.032 0.000 0.716 126 K HN 0.233 nan 8.250 nan 0.000 0.444 127 L N -0.520 120.754 121.223 0.083 0.000 2.558 127 L HA 0.150 4.491 4.340 0.001 0.000 0.225 127 L C 1.003 177.918 176.870 0.076 0.000 1.128 127 L CA 0.417 55.302 54.840 0.074 0.000 0.868 127 L CB 0.103 42.217 42.059 0.092 0.000 1.006 127 L HN 0.544 nan 8.230 nan 0.000 0.454 128 G N 0.567 109.419 108.800 0.087 0.000 2.160 128 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 128 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 128 G C 0.126 175.062 174.900 0.061 0.000 1.022 128 G CA 0.196 45.336 45.100 0.066 0.000 0.741 128 G HN 0.234 nan 8.290 nan 0.000 0.508 129 M N 0.000 119.656 119.600 0.093 0.000 2.572 129 M HA 0.000 4.481 4.480 0.001 0.000 0.227 129 M CA 0.000 55.316 55.300 0.027 0.000 0.988 129 M CB 0.000 32.635 32.600 0.058 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411