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 1dhn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 0.661 120.474 119.800 0.021 0.000 2.172 2 Q HA 0.184 4.524 4.340 -0.000 0.000 0.217 2 Q C -0.731 175.288 176.000 0.032 0.000 0.832 2 Q CA -0.266 55.551 55.803 0.023 0.000 1.010 2 Q CB 0.882 29.631 28.738 0.018 0.000 1.133 2 Q HN 0.538 nan 8.270 nan 0.000 0.489 3 D N 1.960 122.381 120.400 0.035 0.000 2.341 3 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 3 D C 0.272 176.606 176.300 0.057 0.000 1.106 3 D CA 0.594 54.621 54.000 0.046 0.000 0.905 3 D CB 1.244 42.067 40.800 0.039 0.000 1.202 3 D HN 0.098 nan 8.370 nan 0.000 0.426 4 T N -1.794 112.808 114.554 0.080 0.000 2.868 4 T HA 0.688 5.038 4.350 -0.000 0.000 0.306 4 T C -0.413 174.350 174.700 0.104 0.000 1.224 4 T CA -0.881 61.280 62.100 0.101 0.000 1.012 4 T CB 0.815 69.766 68.868 0.137 0.000 1.221 4 T HN 0.226 nan 8.240 nan 0.000 0.499 5 I N 2.590 123.201 120.570 0.068 0.000 2.474 5 I HA 0.684 4.854 4.170 -0.000 0.000 0.294 5 I C -0.982 175.139 176.117 0.006 0.000 1.005 5 I CA -1.144 60.126 61.300 -0.049 0.000 1.113 5 I CB 1.538 39.537 38.000 -0.003 0.000 1.289 5 I HN 0.788 nan 8.210 nan 0.000 0.436 6 F N 5.337 125.235 119.950 -0.087 0.000 2.613 6 F HA 0.837 5.364 4.527 -0.000 0.000 0.314 6 F C -1.818 173.935 175.800 -0.079 0.000 1.075 6 F CA -1.350 56.612 58.000 -0.064 0.000 0.945 6 F CB 1.155 40.121 39.000 -0.057 0.000 1.310 6 F HN 0.069 nan 8.300 nan 0.000 0.467 7 L N 3.131 124.485 121.223 0.218 0.000 2.406 7 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 7 L C -0.735 176.263 176.870 0.213 0.000 0.982 7 L CA -0.451 54.490 54.840 0.168 0.000 0.843 7 L CB 2.061 44.221 42.059 0.167 0.000 1.225 7 L HN 0.621 nan 8.230 nan 0.000 0.412 8 K N 1.766 122.290 120.400 0.206 0.000 2.164 8 K HA 0.660 4.980 4.320 -0.000 0.000 0.258 8 K C 0.740 177.392 176.600 0.087 0.000 0.951 8 K CA -0.466 55.900 56.287 0.132 0.000 0.844 8 K CB 1.862 34.421 32.500 0.097 0.000 1.099 8 K HN 0.726 nan 8.250 nan 0.000 0.435 9 G N 2.732 111.571 108.800 0.065 0.000 2.305 9 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 9 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 9 G C 0.065 174.976 174.900 0.019 0.000 1.036 9 G CA 0.140 45.263 45.100 0.038 0.000 0.887 9 G HN 0.520 nan 8.290 nan 0.000 0.505 10 M N -0.013 119.617 119.600 0.051 0.000 2.246 10 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 10 M C 1.015 177.142 176.300 -0.287 0.000 1.406 10 M CA 0.662 55.933 55.300 -0.047 0.000 1.089 10 M CB 0.492 33.195 32.600 0.171 0.000 1.782 10 M HN 0.208 nan 8.290 nan 0.000 0.457 11 R N 3.222 123.430 120.500 -0.486 0.000 2.494 11 R HA 0.700 5.040 4.340 -0.000 0.000 0.305 11 R C -1.541 174.382 176.300 -0.628 0.000 0.959 11 R CA -0.464 55.413 56.100 -0.371 0.000 0.864 11 R CB 1.520 31.745 30.300 -0.126 0.000 1.159 11 R HN 0.464 nan 8.270 nan 0.000 0.446 12 F N 1.192 121.251 119.950 0.182 0.000 2.578 12 F HA 0.275 4.802 4.527 -0.000 0.000 0.311 12 F C -0.607 175.338 175.800 0.241 0.000 1.094 12 F CA -1.041 57.073 58.000 0.191 0.000 0.923 12 F CB 1.278 40.356 39.000 0.130 0.000 1.230 12 F HN 0.370 nan 8.300 nan 0.000 0.450 13 Y N 1.602 122.070 120.300 0.280 0.000 2.350 13 Y HA 0.664 5.214 4.550 -0.000 0.000 0.340 13 Y C 0.166 176.134 175.900 0.113 0.000 1.006 13 Y CA -0.243 57.947 58.100 0.150 0.000 1.166 13 Y CB 0.798 39.290 38.460 0.054 0.000 1.168 13 Y HN 0.697 nan 8.280 nan 0.000 0.502 14 G N 3.269 112.008 108.800 -0.101 0.000 2.798 14 G HA2 0.298 4.258 3.960 -0.000 0.000 0.286 14 G HA3 0.298 4.258 3.960 -0.000 0.000 0.286 14 G C -1.556 172.967 174.900 -0.628 0.000 1.389 14 G CA -0.672 44.296 45.100 -0.220 0.000 0.894 14 G HN 0.561 nan 8.290 nan 0.000 0.488 15 Y N -0.043 120.060 120.300 -0.328 0.000 2.682 15 Y HA 0.298 4.848 4.550 -0.000 0.000 0.251 15 Y C 0.935 176.718 175.900 -0.195 0.000 1.172 15 Y CA -0.727 57.263 58.100 -0.182 0.000 1.186 15 Y CB -0.018 38.369 38.460 -0.121 0.000 1.216 15 Y HN 0.314 nan 8.280 nan 0.000 0.540 16 H N 0.652 119.797 119.070 0.126 0.000 2.690 16 H HA 0.578 5.134 4.556 -0.000 0.000 0.365 16 H C 0.720 176.181 175.328 0.220 0.000 1.142 16 H CA 0.663 56.759 56.048 0.079 0.000 1.417 16 H CB 1.149 30.789 29.762 -0.204 0.000 1.446 16 H HN 0.415 nan 8.280 nan 0.000 0.599 17 G N -1.082 107.869 108.800 0.253 0.000 2.318 17 G HA2 0.224 4.184 3.960 -0.000 0.000 0.302 17 G HA3 0.224 4.184 3.960 -0.000 0.000 0.302 17 G C 0.180 175.148 174.900 0.113 0.000 1.633 17 G CA -0.198 45.009 45.100 0.179 0.000 0.965 17 G HN 0.660 nan 8.290 nan 0.000 0.698 18 A N 0.181 123.049 122.820 0.080 0.000 2.167 18 A HA 0.459 4.779 4.320 -0.000 0.000 0.214 18 A C 1.097 178.708 177.584 0.045 0.000 1.151 18 A CA 1.234 53.303 52.037 0.053 0.000 0.735 18 A CB -0.082 18.939 19.000 0.036 0.000 0.802 18 A HN 1.607 nan 8.150 nan 0.000 0.467 19 L N -0.020 121.234 121.223 0.051 0.000 2.275 19 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 19 L C 1.182 178.082 176.870 0.050 0.000 1.046 19 L CA 0.251 55.116 54.840 0.043 0.000 0.805 19 L CB 0.789 42.870 42.059 0.036 0.000 1.193 19 L HN 0.182 nan 8.230 nan 0.000 0.426 20 S N 3.641 119.366 115.700 0.041 0.000 2.368 20 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 20 S C 1.854 176.486 174.600 0.053 0.000 1.044 20 S CA 1.814 60.040 58.200 0.042 0.000 1.062 20 S CB -0.500 62.718 63.200 0.030 0.000 0.931 20 S HN 0.874 nan 8.310 nan 0.000 0.440 21 A N 1.136 123.985 122.820 0.049 0.000 1.978 21 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 21 A C 2.053 179.681 177.584 0.074 0.000 1.170 21 A CA 1.531 53.601 52.037 0.055 0.000 0.636 21 A CB -0.503 18.522 19.000 0.042 0.000 0.810 21 A HN 0.584 nan 8.150 nan 0.000 0.448 22 E N -0.068 120.175 120.200 0.071 0.000 2.047 22 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 22 E C 1.658 178.341 176.600 0.137 0.000 0.987 22 E CA 1.051 57.499 56.400 0.079 0.000 0.799 22 E CB -0.200 29.545 29.700 0.075 0.000 0.752 22 E HN 0.568 nan 8.360 nan 0.000 0.449 23 N N 0.931 119.716 118.700 0.142 0.000 2.205 23 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 23 N C 1.664 177.315 175.510 0.235 0.000 1.015 23 N CA 0.970 54.130 53.050 0.183 0.000 0.862 23 N CB -0.155 38.392 38.487 0.100 0.000 0.986 23 N HN 0.327 nan 8.380 nan 0.000 0.429 24 E N 0.483 120.786 120.200 0.171 0.000 2.033 24 E HA 0.030 4.379 4.350 -0.000 0.000 0.189 24 E C 1.939 178.693 176.600 0.257 0.000 0.979 24 E CA 0.447 56.933 56.400 0.144 0.000 0.802 24 E CB 0.121 29.873 29.700 0.086 0.000 0.763 24 E HN 0.224 nan 8.360 nan 0.000 0.449 25 I N 0.145 120.861 120.570 0.244 0.000 2.400 25 I HA 0.075 4.245 4.170 -0.000 0.000 0.248 25 I C 1.300 177.593 176.117 0.293 0.000 1.109 25 I CA 0.698 62.149 61.300 0.251 0.000 1.425 25 I CB -0.092 37.990 38.000 0.137 0.000 1.094 25 I HN 0.343 nan 8.210 nan 0.000 0.425 26 G N 1.448 110.304 108.800 0.093 0.000 2.760 26 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 26 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 26 G C -0.649 173.937 174.900 -0.523 0.000 1.359 26 G CA 0.017 44.850 45.100 -0.443 0.000 0.861 26 G HN 0.581 nan 8.290 nan 0.000 0.541 27 Q N -2.066 117.110 119.800 -1.039 0.000 2.900 27 Q HA 0.577 4.917 4.340 -0.000 0.000 0.297 27 Q C -1.246 174.177 176.000 -0.962 0.000 0.889 27 Q CA -1.240 54.057 55.803 -0.842 0.000 0.777 27 Q CB 0.760 29.168 28.738 -0.551 0.000 1.518 27 Q HN 0.878 nan 8.270 nan 0.000 0.430 28 I N 1.585 121.826 120.570 -0.547 0.000 2.428 28 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 28 I C -0.630 175.257 176.117 -0.383 0.000 1.019 28 I CA -0.162 60.982 61.300 -0.261 0.000 1.351 28 I CB 0.104 38.074 38.000 -0.051 0.000 1.412 28 I HN 0.526 nan 8.210 nan 0.000 0.513 29 F N 5.346 125.298 119.950 0.005 0.000 2.458 29 F HA 0.410 4.937 4.527 -0.000 0.000 0.336 29 F C 0.487 176.343 175.800 0.093 0.000 1.114 29 F CA -0.715 57.322 58.000 0.062 0.000 0.987 29 F CB 1.463 40.536 39.000 0.122 0.000 1.130 29 F HN 0.292 nan 8.300 nan 0.000 0.458 30 K N 3.289 123.807 120.400 0.196 0.000 2.206 30 K HA 0.761 5.081 4.320 -0.000 0.000 0.264 30 K C -1.734 174.970 176.600 0.173 0.000 0.967 30 K CA -0.460 55.906 56.287 0.132 0.000 0.844 30 K CB 1.505 34.043 32.500 0.062 0.000 1.099 30 K HN 0.540 nan 8.250 nan 0.000 0.441 31 V N 3.662 123.686 119.914 0.184 0.000 2.588 31 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 31 V C -1.065 175.117 176.094 0.147 0.000 1.042 31 V CA -0.970 61.442 62.300 0.187 0.000 0.877 31 V CB 2.001 33.990 31.823 0.276 0.000 0.996 31 V HN 0.825 nan 8.190 nan 0.000 0.425 32 D N 3.089 123.554 120.400 0.110 0.000 2.502 32 D HA 0.577 5.217 4.640 -0.000 0.000 0.249 32 D C -1.004 175.353 176.300 0.094 0.000 1.092 32 D CA -0.202 53.857 54.000 0.098 0.000 0.839 32 D CB 2.811 43.647 40.800 0.060 0.000 1.264 32 D HN 0.245 nan 8.370 nan 0.000 0.511 33 V N 1.998 121.980 119.914 0.114 0.000 2.487 33 V HA 0.426 4.545 4.120 -0.000 0.000 0.298 33 V C -0.117 176.046 176.094 0.115 0.000 1.028 33 V CA -0.373 61.985 62.300 0.097 0.000 0.860 33 V CB 2.106 33.985 31.823 0.094 0.000 0.991 33 V HN 0.526 nan 8.190 nan 0.000 0.427 34 T N 6.524 121.133 114.554 0.092 0.000 2.812 34 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 34 T C -0.583 174.163 174.700 0.076 0.000 0.990 34 T CA -0.368 61.797 62.100 0.108 0.000 0.960 34 T CB 1.033 69.952 68.868 0.085 0.000 0.948 34 T HN 0.344 nan 8.240 nan 0.000 0.438 35 L N 2.979 124.247 121.223 0.075 0.000 2.313 35 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 35 L C 0.363 177.263 176.870 0.050 0.000 1.013 35 L CA -0.994 53.876 54.840 0.049 0.000 0.816 35 L CB 1.743 43.815 42.059 0.022 0.000 1.236 35 L HN 0.467 nan 8.230 nan 0.000 0.419 36 K N 3.593 124.019 120.400 0.043 0.000 2.292 36 K HA 0.469 4.789 4.320 -0.000 0.000 0.290 36 K C -1.308 175.314 176.600 0.037 0.000 1.083 36 K CA -0.253 56.058 56.287 0.040 0.000 0.918 36 K CB 0.567 33.088 32.500 0.035 0.000 1.089 36 K HN 0.402 nan 8.250 nan 0.000 0.473 37 V N 3.571 123.507 119.914 0.036 0.000 2.686 37 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 37 V C -0.603 175.510 176.094 0.032 0.000 1.065 37 V CA -1.132 61.188 62.300 0.032 0.000 0.894 37 V CB 1.777 33.615 31.823 0.025 0.000 1.004 37 V HN 0.749 nan 8.190 nan 0.000 0.424 38 D N 3.837 124.255 120.400 0.030 0.000 2.338 38 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 38 D C 0.528 176.844 176.300 0.028 0.000 1.237 38 D CA 0.120 54.136 54.000 0.028 0.000 0.883 38 D CB 1.240 42.055 40.800 0.025 0.000 1.087 38 D HN 0.510 nan 8.370 nan 0.000 0.485 39 L N 3.012 124.252 121.223 0.029 0.000 2.653 39 L HA 0.010 4.349 4.340 -0.000 0.000 0.231 39 L C 2.201 179.087 176.870 0.026 0.000 1.153 39 L CA -0.129 54.728 54.840 0.029 0.000 0.933 39 L CB -0.060 42.020 42.059 0.034 0.000 1.175 39 L HN 0.305 nan 8.230 nan 0.000 0.473 40 S N -1.057 114.656 115.700 0.023 0.000 2.406 40 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 40 S C 1.695 176.305 174.600 0.018 0.000 1.020 40 S CA 0.718 58.929 58.200 0.020 0.000 0.965 40 S CB -0.027 63.184 63.200 0.018 0.000 0.798 40 S HN 0.472 nan 8.310 nan 0.000 0.488 41 E N 1.634 121.844 120.200 0.018 0.000 2.028 41 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 41 E C 2.348 178.957 176.600 0.016 0.000 0.988 41 E CA 1.038 57.448 56.400 0.016 0.000 0.799 41 E CB -0.399 29.311 29.700 0.016 0.000 0.755 41 E HN 0.653 nan 8.360 nan 0.000 0.447 42 A N 0.738 123.569 122.820 0.018 0.000 1.940 42 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 42 A C 2.366 179.962 177.584 0.020 0.000 1.176 42 A CA 1.793 53.841 52.037 0.018 0.000 0.631 42 A CB -1.072 17.942 19.000 0.023 0.000 0.814 42 A HN 0.430 nan 8.150 nan 0.000 0.446 43 G N -0.658 108.155 108.800 0.021 0.000 2.432 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 43 G C 1.725 176.635 174.900 0.016 0.000 1.135 43 G CA 1.056 46.168 45.100 0.020 0.000 0.767 43 G HN 0.593 nan 8.290 nan 0.000 0.550 44 R N 0.262 120.770 120.500 0.014 0.000 2.055 44 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 44 R C 2.848 179.154 176.300 0.010 0.000 1.135 44 R CA 2.018 58.124 56.100 0.012 0.000 0.959 44 R CB -0.678 29.629 30.300 0.011 0.000 0.854 44 R HN 0.411 nan 8.270 nan 0.000 0.431 45 T N -2.230 112.330 114.554 0.010 0.000 2.896 45 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 45 T C 0.801 175.506 174.700 0.007 0.000 1.050 45 T CA 1.156 63.261 62.100 0.008 0.000 1.140 45 T CB -0.202 68.671 68.868 0.007 0.000 0.877 45 T HN 0.465 nan 8.240 nan 0.000 0.457 46 D N 0.767 121.173 120.400 0.010 0.000 3.076 46 D HA -0.159 4.481 4.640 -0.000 0.000 0.218 46 D C -0.505 175.798 176.300 0.005 0.000 1.156 46 D CA 0.572 54.578 54.000 0.010 0.000 0.921 46 D CB -1.845 38.960 40.800 0.010 0.000 1.113 46 D HN 0.554 nan 8.370 nan 0.000 0.418 47 N N 0.138 118.839 118.700 0.003 0.000 2.422 47 N HA 0.199 4.939 4.740 -0.000 0.000 0.266 47 N C 1.232 176.737 175.510 -0.008 0.000 1.007 47 N CA -0.015 53.033 53.050 -0.004 0.000 0.941 47 N CB 1.628 40.113 38.487 -0.003 0.000 1.115 47 N HN 0.050 nan 8.380 nan 0.000 0.492 48 V N 5.041 124.944 119.914 -0.019 0.000 2.660 48 V HA -0.175 3.945 4.120 -0.000 0.000 0.257 48 V C 1.777 177.854 176.094 -0.030 0.000 1.088 48 V CA 1.331 63.611 62.300 -0.032 0.000 1.106 48 V CB -0.521 31.264 31.823 -0.064 0.000 0.686 48 V HN 0.668 nan 8.190 nan 0.000 0.481 49 I N 0.260 120.818 120.570 -0.020 0.000 3.291 49 I HA 0.000 4.170 4.170 -0.000 0.000 0.279 49 I C 1.409 177.530 176.117 0.007 0.000 1.294 49 I CA 1.118 62.413 61.300 -0.008 0.000 1.428 49 I CB -0.335 37.659 38.000 -0.009 0.000 1.070 49 I HN 0.330 nan 8.210 nan 0.000 0.478 50 D N -0.460 119.943 120.400 0.006 0.000 2.340 50 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 50 D C 0.821 177.131 176.300 0.017 0.000 1.081 50 D CA 0.322 54.330 54.000 0.014 0.000 0.842 50 D CB 0.403 41.210 40.800 0.012 0.000 0.934 50 D HN 0.222 nan 8.370 nan 0.000 0.511 51 T N -0.970 113.590 114.554 0.010 0.000 2.716 51 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 51 T C -1.218 173.473 174.700 -0.015 0.000 1.052 51 T CA -0.558 61.544 62.100 0.004 0.000 1.024 51 T CB 1.670 70.542 68.868 0.007 0.000 1.349 51 T HN -0.334 nan 8.240 nan 0.000 0.525 52 V N 2.775 122.654 119.914 -0.058 0.000 2.383 52 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 52 V C -0.156 175.810 176.094 -0.214 0.000 1.036 52 V CA -0.645 61.556 62.300 -0.165 0.000 0.889 52 V CB 0.533 32.177 31.823 -0.297 0.000 0.985 52 V HN 0.901 nan 8.190 nan 0.000 0.459 53 H N 4.735 123.617 119.070 -0.313 0.000 2.878 53 H HA 0.213 4.769 4.556 -0.000 0.000 0.290 53 H C 0.477 175.582 175.328 -0.373 0.000 1.065 53 H CA -0.157 55.619 56.048 -0.452 0.000 1.477 53 H CB 0.501 30.104 29.762 -0.264 0.000 1.484 53 H HN 0.593 nan 8.280 nan 0.000 0.504 54 Y N 2.728 122.719 120.300 -0.516 0.000 2.151 54 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 54 Y C 2.602 178.330 175.900 -0.287 0.000 1.166 54 Y CA 1.072 58.954 58.100 -0.362 0.000 1.163 54 Y CB -1.165 37.098 38.460 -0.329 0.000 0.974 54 Y HN 0.729 nan 8.280 nan 0.000 0.511 55 G N 0.119 108.597 108.800 -0.536 0.000 2.469 55 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 55 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 55 G C 1.511 176.506 174.900 0.159 0.000 1.150 55 G CA 1.237 46.280 45.100 -0.095 0.000 0.763 55 G HN 0.509 nan 8.290 nan 0.000 0.561 56 E N -0.188 120.123 120.200 0.184 0.000 2.106 56 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 56 E C 2.748 179.463 176.600 0.191 0.000 0.984 56 E CA 0.771 57.308 56.400 0.228 0.000 0.806 56 E CB -0.068 29.806 29.700 0.290 0.000 0.750 56 E HN 0.328 nan 8.360 nan 0.000 0.458 57 V N 1.173 121.151 119.914 0.106 0.000 2.343 57 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 57 V C 2.023 178.204 176.094 0.144 0.000 1.051 57 V CA 1.759 64.116 62.300 0.095 0.000 1.036 57 V CB -0.536 31.292 31.823 0.009 0.000 0.654 57 V HN 0.250 nan 8.190 nan 0.000 0.451 58 F N 1.377 121.370 119.950 0.072 0.000 2.126 58 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 58 F C 2.488 178.362 175.800 0.124 0.000 1.096 58 F CA 1.920 59.995 58.000 0.124 0.000 1.255 58 F CB -0.180 38.892 39.000 0.121 0.000 0.997 58 F HN 0.120 nan 8.300 nan 0.000 0.479 59 E N 0.507 120.818 120.200 0.185 0.000 2.118 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 59 E C 2.130 178.692 176.600 -0.064 0.000 0.992 59 E CA 1.309 57.750 56.400 0.068 0.000 0.804 59 E CB -0.443 29.351 29.700 0.156 0.000 0.741 59 E HN 0.527 nan 8.360 nan 0.000 0.458 60 E N 0.466 120.653 120.200 -0.021 0.000 2.047 60 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 60 E C 2.430 178.933 176.600 -0.161 0.000 0.987 60 E CA 0.551 56.921 56.400 -0.050 0.000 0.799 60 E CB -0.510 29.209 29.700 0.031 0.000 0.752 60 E HN 0.088 nan 8.360 nan 0.000 0.449 61 V N 1.926 121.721 119.914 -0.199 0.000 2.287 61 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 61 V C 2.580 178.297 176.094 -0.628 0.000 1.053 61 V CA 2.169 64.279 62.300 -0.317 0.000 1.027 61 V CB -0.528 31.180 31.823 -0.192 0.000 0.646 61 V HN 0.259 nan 8.190 nan 0.000 0.447 62 K N 0.714 120.663 120.400 -0.751 0.000 2.032 62 K HA -0.239 4.080 4.320 -0.000 0.000 0.209 62 K C 2.417 178.727 176.600 -0.485 0.000 1.048 62 K CA 2.017 57.791 56.287 -0.856 0.000 0.927 62 K CB -0.317 31.866 32.500 -0.528 0.000 0.712 62 K HN 0.632 nan 8.250 nan 0.000 0.441 63 S N 0.451 115.976 115.700 -0.291 0.000 2.400 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 63 S C 1.977 176.469 174.600 -0.180 0.000 1.025 63 S CA 1.324 59.422 58.200 -0.170 0.000 0.993 63 S CB -0.494 62.643 63.200 -0.105 0.000 0.808 63 S HN 0.376 nan 8.310 nan 0.000 0.478 64 I N 0.535 120.955 120.570 -0.249 0.000 2.400 64 I HA -0.037 4.132 4.170 -0.000 0.000 0.248 64 I C 2.574 178.523 176.117 -0.279 0.000 1.109 64 I CA 0.841 61.998 61.300 -0.239 0.000 1.425 64 I CB -0.291 37.556 38.000 -0.255 0.000 1.094 64 I HN 0.261 nan 8.210 nan 0.000 0.425 65 M N 0.182 119.519 119.600 -0.438 0.000 2.175 65 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 65 M C 1.548 177.773 176.300 -0.126 0.000 1.063 65 M CA 1.663 56.706 55.300 -0.429 0.000 1.119 65 M CB -0.970 31.108 32.600 -0.870 0.000 1.377 65 M HN 0.232 nan 8.290 nan 0.000 0.415 66 E N -0.338 119.762 120.200 -0.166 0.000 2.463 66 E HA 0.228 4.577 4.350 -0.000 0.000 0.193 66 E C 1.098 177.718 176.600 0.034 0.000 1.041 66 E CA -0.320 56.085 56.400 0.008 0.000 0.879 66 E CB 0.342 30.066 29.700 0.040 0.000 0.997 66 E HN 0.401 nan 8.360 nan 0.000 0.478 67 G N 1.294 110.102 108.800 0.014 0.000 2.574 67 G HA2 0.088 4.048 3.960 -0.000 0.000 0.248 67 G HA3 0.088 4.048 3.960 -0.000 0.000 0.248 67 G C -0.378 174.565 174.900 0.071 0.000 1.422 67 G CA -0.662 44.454 45.100 0.027 0.000 1.051 67 G HN 0.040 nan 8.290 nan 0.000 0.560 68 K N 0.250 120.684 120.400 0.057 0.000 2.543 68 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 68 K C 0.401 177.084 176.600 0.139 0.000 1.001 68 K CA 0.112 56.439 56.287 0.066 0.000 1.088 68 K CB -0.016 32.515 32.500 0.051 0.000 0.863 68 K HN 0.457 nan 8.250 nan 0.000 0.488 69 A N 3.991 126.853 122.820 0.070 0.000 2.440 69 A HA 0.344 4.663 4.320 -0.000 0.000 0.251 69 A C -0.054 177.660 177.584 0.216 0.000 1.089 69 A CA -0.352 51.739 52.037 0.090 0.000 0.779 69 A CB 0.308 19.307 19.000 -0.002 0.000 1.022 69 A HN 0.665 nan 8.150 nan 0.000 0.492 70 V N 0.471 120.607 119.914 0.370 0.000 3.155 70 V HA 0.527 4.647 4.120 -0.000 0.000 0.313 70 V C 0.612 176.804 176.094 0.163 0.000 1.162 70 V CA -0.899 61.522 62.300 0.201 0.000 1.048 70 V CB 1.667 33.624 31.823 0.225 0.000 1.092 70 V HN 0.777 nan 8.190 nan 0.000 0.447 71 N N 0.334 119.087 118.700 0.089 0.000 2.173 71 N HA 0.179 4.919 4.740 -0.000 0.000 0.184 71 N C 0.340 175.901 175.510 0.085 0.000 1.025 71 N CA 1.025 54.121 53.050 0.076 0.000 0.852 71 N CB -0.219 38.286 38.487 0.029 0.000 0.998 71 N HN 0.586 nan 8.380 nan 0.000 0.427 72 L N 1.130 122.394 121.223 0.068 0.000 2.331 72 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 72 L C 1.526 178.417 176.870 0.036 0.000 1.022 72 L CA -0.500 54.377 54.840 0.062 0.000 0.812 72 L CB 2.012 44.102 42.059 0.052 0.000 1.257 72 L HN -0.084 nan 8.230 nan 0.000 0.435 73 L N 0.657 121.901 121.223 0.036 0.000 2.141 73 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 73 L C 1.979 178.840 176.870 -0.014 0.000 1.094 73 L CA 1.053 55.896 54.840 0.005 0.000 0.763 73 L CB -0.164 41.930 42.059 0.058 0.000 0.908 73 L HN 0.724 nan 8.230 nan 0.000 0.437 74 E N -0.706 119.504 120.200 0.017 0.000 2.077 74 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 74 E C 2.042 178.659 176.600 0.028 0.000 0.989 74 E CA 1.227 57.639 56.400 0.020 0.000 0.800 74 E CB -0.213 29.506 29.700 0.031 0.000 0.746 74 E HN 0.421 nan 8.360 nan 0.000 0.452 75 H N -0.121 118.913 119.070 -0.060 0.000 2.395 75 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 75 H C 1.762 177.025 175.328 -0.108 0.000 1.070 75 H CA 1.184 57.189 56.048 -0.071 0.000 1.356 75 H CB -0.109 29.616 29.762 -0.062 0.000 1.401 75 H HN 0.082 nan 8.280 nan 0.000 0.524 76 L N -0.406 120.679 121.223 -0.231 0.000 2.017 76 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 76 L C 2.760 179.473 176.870 -0.261 0.000 1.073 76 L CA 1.156 55.789 54.840 -0.346 0.000 0.745 76 L CB -0.656 41.153 42.059 -0.417 0.000 0.894 76 L HN 0.408 nan 8.230 nan 0.000 0.432 77 A N -0.417 122.304 122.820 -0.164 0.000 1.933 77 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 77 A C 2.151 179.674 177.584 -0.102 0.000 1.175 77 A CA 1.805 53.778 52.037 -0.106 0.000 0.628 77 A CB -0.422 18.546 19.000 -0.054 0.000 0.814 77 A HN 0.378 nan 8.150 nan 0.000 0.444 78 E N 0.160 120.292 120.200 -0.114 0.000 2.077 78 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 78 E C 2.202 178.722 176.600 -0.134 0.000 0.989 78 E CA 1.419 57.762 56.400 -0.094 0.000 0.800 78 E CB -0.193 29.470 29.700 -0.062 0.000 0.746 78 E HN 0.593 nan 8.360 nan 0.000 0.452 79 R N -0.249 120.110 120.500 -0.235 0.000 2.075 79 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 79 R C 2.502 178.711 176.300 -0.151 0.000 1.126 79 R CA 1.489 57.452 56.100 -0.229 0.000 0.963 79 R CB -0.373 29.719 30.300 -0.347 0.000 0.858 79 R HN 0.284 nan 8.270 nan 0.000 0.435 80 I N 0.547 121.028 120.570 -0.147 0.000 2.202 80 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 80 I C 2.659 178.747 176.117 -0.047 0.000 1.091 80 I CA 1.262 62.502 61.300 -0.100 0.000 1.368 80 I CB -0.463 37.476 38.000 -0.102 0.000 1.058 80 I HN 0.167 nan 8.210 nan 0.000 0.410 81 A N 0.870 123.665 122.820 -0.042 0.000 1.883 81 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 81 A C 2.202 179.783 177.584 -0.005 0.000 1.186 81 A CA 2.233 54.264 52.037 -0.012 0.000 0.624 81 A CB -1.068 17.924 19.000 -0.013 0.000 0.822 81 A HN 0.573 nan 8.150 nan 0.000 0.444 82 N N -0.728 117.957 118.700 -0.026 0.000 2.166 82 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 82 N C 1.997 177.496 175.510 -0.018 0.000 1.019 82 N CA 1.541 54.578 53.050 -0.022 0.000 0.856 82 N CB -0.127 38.337 38.487 -0.038 0.000 0.993 82 N HN 0.385 nan 8.380 nan 0.000 0.426 83 R N 1.168 121.653 120.500 -0.025 0.000 2.066 83 R HA 0.079 4.418 4.340 -0.000 0.000 0.232 83 R C 2.221 178.540 176.300 0.031 0.000 1.131 83 R CA 1.119 57.209 56.100 -0.017 0.000 0.955 83 R CB -0.547 29.733 30.300 -0.034 0.000 0.851 83 R HN 0.298 nan 8.270 nan 0.000 0.432 84 I N 0.681 121.298 120.570 0.077 0.000 2.252 84 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 84 I C 1.563 177.798 176.117 0.197 0.000 1.102 84 I CA 1.114 62.533 61.300 0.199 0.000 1.385 84 I CB -0.404 37.684 38.000 0.146 0.000 1.064 84 I HN 0.205 nan 8.210 nan 0.000 0.414 85 N N 0.521 119.278 118.700 0.096 0.000 2.166 85 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 85 N C 2.031 177.564 175.510 0.039 0.000 1.019 85 N CA 1.329 54.423 53.050 0.073 0.000 0.856 85 N CB -0.286 38.225 38.487 0.040 0.000 0.993 85 N HN 0.187 nan 8.380 nan 0.000 0.426 86 S N 0.975 116.678 115.700 0.004 0.000 2.368 86 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 86 S C 1.773 176.318 174.600 -0.092 0.000 1.029 86 S CA 0.950 59.129 58.200 -0.035 0.000 0.988 86 S CB -0.082 63.092 63.200 -0.043 0.000 0.838 86 S HN 0.443 nan 8.310 nan 0.000 0.462 87 Q N -0.904 118.794 119.800 -0.170 0.000 2.398 87 Q HA 0.072 4.412 4.340 -0.000 0.000 0.204 87 Q C -0.676 174.943 176.000 -0.634 0.000 0.932 87 Q CA 0.595 56.143 55.803 -0.425 0.000 0.916 87 Q CB 0.264 28.650 28.738 -0.586 0.000 1.024 87 Q HN 0.539 nan 8.270 nan 0.000 0.504 88 Y N 0.105 120.409 120.300 0.006 0.000 2.426 88 Y HA 0.209 4.759 4.550 -0.000 0.000 0.325 88 Y C 0.664 176.570 175.900 0.010 0.000 0.989 88 Y CA -0.962 57.145 58.100 0.011 0.000 1.284 88 Y CB 0.472 38.943 38.460 0.017 0.000 1.104 88 Y HN -0.014 nan 8.280 nan 0.000 0.481 89 N N 2.200 120.963 118.700 0.105 0.000 2.309 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 89 N C 1.396 176.954 175.510 0.081 0.000 1.018 89 N CA 0.916 54.008 53.050 0.070 0.000 0.876 89 N CB 0.235 38.745 38.487 0.038 0.000 0.972 89 N HN 0.669 nan 8.380 nan 0.000 0.434 90 R N 0.098 120.661 120.500 0.104 0.000 2.237 90 R HA 0.053 4.393 4.340 -0.000 0.000 0.219 90 R C 0.248 176.591 176.300 0.071 0.000 1.080 90 R CA 0.168 56.315 56.100 0.078 0.000 0.995 90 R CB 0.203 30.548 30.300 0.074 0.000 0.875 90 R HN 0.003 nan 8.270 nan 0.000 0.462 91 V N 2.088 122.059 119.914 0.095 0.000 2.405 91 V HA 0.013 4.133 4.120 -0.000 0.000 0.264 91 V C 1.261 177.391 176.094 0.060 0.000 1.048 91 V CA 0.331 62.675 62.300 0.073 0.000 0.966 91 V CB 1.170 33.050 31.823 0.094 0.000 1.015 91 V HN 0.268 nan 8.190 nan 0.000 0.477 92 M N 2.779 122.406 119.600 0.045 0.000 2.349 92 M HA 0.146 4.626 4.480 -0.000 0.000 0.266 92 M C 0.745 177.065 176.300 0.034 0.000 1.076 92 M CA 1.169 56.492 55.300 0.037 0.000 1.126 92 M CB 0.259 32.877 32.600 0.031 0.000 1.392 92 M HN 0.780 nan 8.290 nan 0.000 0.440 93 E N -0.469 119.752 120.200 0.036 0.000 2.400 93 E HA 0.222 4.572 4.350 -0.000 0.000 0.285 93 E C -1.578 175.044 176.600 0.035 0.000 1.005 93 E CA -0.440 55.979 56.400 0.032 0.000 0.816 93 E CB 1.832 31.547 29.700 0.026 0.000 1.220 93 E HN -0.146 nan 8.360 nan 0.000 0.426 94 T N 3.429 118.002 114.554 0.032 0.000 2.812 94 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 94 T C -0.841 173.875 174.700 0.027 0.000 0.990 94 T CA -0.661 61.459 62.100 0.033 0.000 0.960 94 T CB 1.202 70.091 68.868 0.036 0.000 0.948 94 T HN 0.366 nan 8.240 nan 0.000 0.438 95 K N 3.061 123.480 120.400 0.031 0.000 2.235 95 K HA 0.655 4.975 4.320 -0.000 0.000 0.266 95 K C -1.387 175.230 176.600 0.029 0.000 0.980 95 K CA -0.623 55.680 56.287 0.026 0.000 0.849 95 K CB 0.911 33.427 32.500 0.027 0.000 1.098 95 K HN 0.355 nan 8.250 nan 0.000 0.445 96 V N 4.899 124.826 119.914 0.020 0.000 2.483 96 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 96 V C -0.562 175.545 176.094 0.021 0.000 1.027 96 V CA -0.890 61.422 62.300 0.021 0.000 0.855 96 V CB 1.432 33.256 31.823 0.001 0.000 0.995 96 V HN 0.774 nan 8.190 nan 0.000 0.424 97 R N 4.953 125.474 120.500 0.034 0.000 2.437 97 R HA 0.758 5.098 4.340 -0.000 0.000 0.310 97 R C -1.496 174.836 176.300 0.054 0.000 0.955 97 R CA -0.543 55.578 56.100 0.035 0.000 0.851 97 R CB 1.306 31.625 30.300 0.032 0.000 1.161 97 R HN 0.740 nan 8.270 nan 0.000 0.446 98 I N 3.307 123.910 120.570 0.055 0.000 2.436 98 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 98 I C -0.591 175.581 176.117 0.091 0.000 1.010 98 I CA -0.764 60.591 61.300 0.092 0.000 1.098 98 I CB 2.491 40.542 38.000 0.087 0.000 1.266 98 I HN 0.546 nan 8.210 nan 0.000 0.434 99 T N 5.299 119.914 114.554 0.102 0.000 2.824 99 T HA 0.347 4.697 4.350 -0.000 0.000 0.282 99 T C -0.366 174.351 174.700 0.027 0.000 0.993 99 T CA -0.815 61.318 62.100 0.056 0.000 0.967 99 T CB 1.635 70.525 68.868 0.036 0.000 0.960 99 T HN 0.391 nan 8.240 nan 0.000 0.441 100 K N 2.625 123.009 120.400 -0.026 0.000 2.292 100 K HA 0.231 4.551 4.320 -0.000 0.000 0.270 100 K C 0.788 177.344 176.600 -0.074 0.000 1.062 100 K CA -0.305 55.898 56.287 -0.140 0.000 0.916 100 K CB 0.995 33.407 32.500 -0.147 0.000 1.166 100 K HN 0.646 nan 8.250 nan 0.000 0.458 101 E N 1.261 121.423 120.200 -0.063 0.000 2.285 101 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 101 E C -0.040 176.612 176.600 0.086 0.000 0.997 101 E CA 0.630 57.045 56.400 0.025 0.000 0.845 101 E CB 0.278 29.981 29.700 0.005 0.000 0.782 101 E HN 0.402 nan 8.360 nan 0.000 0.491 102 N N 1.455 120.154 118.700 -0.001 0.000 2.723 102 N HA 0.163 4.903 4.740 -0.000 0.000 0.290 102 N C -2.586 172.916 175.510 -0.014 0.000 1.882 102 N CA -0.679 52.387 53.050 0.026 0.000 0.851 102 N CB 1.462 39.928 38.487 -0.036 0.000 1.234 102 N HN 0.119 nan 8.380 nan 0.000 0.491 103 P HA 0.324 nan 4.420 nan 0.000 0.277 103 P C -2.521 174.794 177.300 0.024 0.000 1.271 103 P CA -1.041 62.039 63.100 -0.033 0.000 0.795 103 P CB 0.402 32.056 31.700 -0.077 0.000 1.101 104 P HA 0.308 nan 4.420 nan 0.000 0.228 104 P C -0.452 176.866 177.300 0.029 0.000 1.748 104 P CA 0.508 63.618 63.100 0.017 0.000 0.909 104 P CB -0.675 31.031 31.700 0.009 0.000 1.882 105 I N 1.595 122.209 120.570 0.074 0.000 2.354 105 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 105 I C -2.081 174.133 176.117 0.161 0.000 1.007 105 I CA -2.729 58.621 61.300 0.083 0.000 1.167 105 I CB 1.745 39.728 38.000 -0.028 0.000 1.320 105 I HN -0.180 nan 8.210 nan 0.000 0.458 106 P HA 0.172 nan 4.420 nan 0.000 0.263 106 P C 0.146 177.454 177.300 0.013 0.000 1.345 106 P CA 0.246 63.356 63.100 0.016 0.000 1.119 106 P CB 0.253 31.960 31.700 0.011 0.000 1.363 107 G N 1.824 110.564 108.800 -0.099 0.000 2.340 107 G HA2 0.289 4.249 3.960 -0.000 0.000 0.299 107 G HA3 0.289 4.249 3.960 -0.000 0.000 0.299 107 G C -2.049 172.428 174.900 -0.705 0.000 1.291 107 G CA -0.686 44.299 45.100 -0.191 0.000 0.841 107 G HN 0.377 nan 8.290 nan 0.000 0.500 108 H N -0.160 118.805 119.070 -0.176 0.000 2.646 108 H HA 0.688 5.244 4.556 -0.000 0.000 0.328 108 H C -0.754 174.451 175.328 -0.203 0.000 0.998 108 H CA -0.419 55.440 56.048 -0.314 0.000 1.225 108 H CB 1.259 30.938 29.762 -0.138 0.000 1.457 108 H HN 0.707 nan 8.280 nan 0.000 0.505 109 Y N -0.872 119.459 120.300 0.051 0.000 2.725 109 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 109 Y C -0.297 175.609 175.900 0.011 0.000 1.242 109 Y CA -1.340 56.776 58.100 0.026 0.000 1.059 109 Y CB 0.529 38.990 38.460 0.002 0.000 1.306 109 Y HN 0.245 nan 8.280 nan 0.000 0.454 110 D N 0.186 120.731 120.400 0.240 0.000 2.240 110 D HA 0.401 5.041 4.640 -0.000 0.000 0.206 110 D C 0.575 176.987 176.300 0.187 0.000 0.963 110 D CA 1.732 55.820 54.000 0.147 0.000 0.863 110 D CB 0.764 41.614 40.800 0.083 0.000 0.973 110 D HN 0.962 nan 8.370 nan 0.000 0.501 111 G N -0.517 108.416 108.800 0.222 0.000 2.340 111 G HA2 0.422 4.382 3.960 -0.000 0.000 0.298 111 G HA3 0.422 4.382 3.960 -0.000 0.000 0.298 111 G C -1.553 173.329 174.900 -0.031 0.000 1.498 111 G CA -0.275 44.887 45.100 0.104 0.000 0.847 111 G HN 0.186 nan 8.290 nan 0.000 0.594 112 V N -1.928 117.933 119.914 -0.088 0.000 3.078 112 V HA 1.087 5.206 4.120 -0.000 0.000 0.311 112 V C 0.366 176.428 176.094 -0.053 0.000 1.138 112 V CA 0.346 62.576 62.300 -0.117 0.000 1.007 112 V CB 1.438 33.131 31.823 -0.217 0.000 1.045 112 V HN 2.667 nan 8.190 nan 0.000 0.432 113 G N 1.963 110.743 108.800 -0.034 0.000 2.335 113 G HA2 0.659 4.619 3.960 -0.000 0.000 0.291 113 G HA3 0.659 4.619 3.960 -0.000 0.000 0.291 113 G C -1.688 173.213 174.900 0.002 0.000 1.261 113 G CA -0.021 45.079 45.100 -0.000 0.000 0.871 113 G HN 2.012 nan 8.290 nan 0.000 0.491 114 I N -2.784 117.795 120.570 0.015 0.000 3.074 114 I HA 0.939 5.109 4.170 -0.000 0.000 0.310 114 I C -0.882 175.242 176.117 0.012 0.000 1.153 114 I CA -1.164 60.142 61.300 0.010 0.000 0.993 114 I CB 2.596 40.602 38.000 0.010 0.000 1.237 114 I HN 0.738 nan 8.210 nan 0.000 0.443 115 E N 3.313 123.518 120.200 0.008 0.000 2.290 115 E HA 0.726 5.076 4.350 -0.000 0.000 0.274 115 E C -1.642 174.961 176.600 0.006 0.000 0.889 115 E CA -0.814 55.591 56.400 0.009 0.000 0.760 115 E CB 2.418 32.122 29.700 0.008 0.000 1.206 115 E HN 0.796 nan 8.360 nan 0.000 0.419 116 I N 0.217 120.790 120.570 0.005 0.000 2.892 116 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 116 I C -1.333 174.788 176.117 0.006 0.000 1.078 116 I CA -1.067 60.235 61.300 0.004 0.000 1.032 116 I CB 2.223 40.223 38.000 -0.001 0.000 1.229 116 I HN 0.219 nan 8.210 nan 0.000 0.435 117 V N 3.937 123.855 119.914 0.007 0.000 2.525 117 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 117 V C -0.565 175.535 176.094 0.009 0.000 1.034 117 V CA -0.500 61.806 62.300 0.010 0.000 0.863 117 V CB 1.656 33.485 31.823 0.010 0.000 0.999 117 V HN 0.670 nan 8.190 nan 0.000 0.423 118 R N 3.295 123.801 120.500 0.011 0.000 2.451 118 R HA 0.379 4.719 4.340 -0.000 0.000 0.307 118 R C -0.067 176.243 176.300 0.015 0.000 0.965 118 R CA -0.568 55.539 56.100 0.011 0.000 0.865 118 R CB 2.314 32.618 30.300 0.007 0.000 1.174 118 R HN 1.008 nan 8.270 nan 0.000 0.455 119 E N 1.927 122.136 120.200 0.015 0.000 2.366 119 E HA 0.057 4.407 4.350 -0.000 0.000 0.266 119 E C -0.408 176.204 176.600 0.019 0.000 1.051 119 E CA -0.587 55.824 56.400 0.018 0.000 0.884 119 E CB 0.749 30.458 29.700 0.015 0.000 1.006 119 E HN 0.151 nan 8.360 nan 0.000 0.417 120 N N 2.920 121.635 118.700 0.024 0.000 2.411 120 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 120 N C -1.027 174.495 175.510 0.020 0.000 1.103 120 N CA -0.158 52.908 53.050 0.026 0.000 0.954 120 N CB 0.673 39.183 38.487 0.038 0.000 1.085 120 N HN 0.416 nan 8.380 nan 0.000 0.485 121 K N 0.000 120.409 120.400 0.015 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.011 0.000 0.838 121 K CB 0.000 32.504 32.500 0.007 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543