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 1rs2_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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 Q N 0.665 120.479 119.800 0.022 0.000 2.172 2 Q HA 0.208 4.548 4.340 -0.000 0.000 0.217 2 Q C -0.815 175.205 176.000 0.033 0.000 0.832 2 Q CA -0.335 55.482 55.803 0.024 0.000 1.010 2 Q CB 0.884 29.633 28.738 0.017 0.000 1.133 2 Q HN 0.511 nan 8.270 nan 0.000 0.489 3 D N 1.813 122.237 120.400 0.039 0.000 2.339 3 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 3 D C 0.346 176.686 176.300 0.067 0.000 1.115 3 D CA 0.525 54.557 54.000 0.053 0.000 0.917 3 D CB 1.238 42.067 40.800 0.047 0.000 1.192 3 D HN 0.137 nan 8.370 nan 0.000 0.428 4 T N -2.004 112.611 114.554 0.100 0.000 2.816 4 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 4 T C -0.557 174.252 174.700 0.181 0.000 1.230 4 T CA -0.845 61.333 62.100 0.129 0.000 1.007 4 T CB 0.759 69.711 68.868 0.140 0.000 1.289 4 T HN 0.238 nan 8.240 nan 0.000 0.508 5 I N 1.634 122.311 120.570 0.179 0.000 2.608 5 I HA 0.729 4.898 4.170 -0.000 0.000 0.295 5 I C -1.231 175.006 176.117 0.199 0.000 1.049 5 I CA -1.221 60.163 61.300 0.141 0.000 1.063 5 I CB 1.962 40.030 38.000 0.114 0.000 1.248 5 I HN 0.839 nan 8.210 nan 0.000 0.424 6 F N 4.640 124.586 119.950 -0.007 0.000 2.626 6 F HA 0.837 5.364 4.527 -0.000 0.000 0.311 6 F C -1.859 173.882 175.800 -0.098 0.000 1.088 6 F CA -1.162 56.817 58.000 -0.035 0.000 0.949 6 F CB 1.283 40.263 39.000 -0.034 0.000 1.322 6 F HN 0.085 nan 8.300 nan 0.000 0.461 7 L N 3.354 124.669 121.223 0.153 0.000 2.457 7 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 7 L C -0.888 176.079 176.870 0.163 0.000 0.979 7 L CA -0.394 54.492 54.840 0.076 0.000 0.857 7 L CB 1.912 44.038 42.059 0.112 0.000 1.213 7 L HN 0.613 nan 8.230 nan 0.000 0.418 8 K N 1.791 122.291 120.400 0.166 0.000 2.164 8 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 8 K C 0.841 177.481 176.600 0.066 0.000 0.951 8 K CA -0.387 55.972 56.287 0.121 0.000 0.844 8 K CB 1.932 34.503 32.500 0.118 0.000 1.099 8 K HN 0.673 nan 8.250 nan 0.000 0.435 9 G N 2.201 111.032 108.800 0.050 0.000 2.179 9 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 9 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 9 G C 0.176 175.068 174.900 -0.013 0.000 1.010 9 G CA 0.143 45.254 45.100 0.019 0.000 0.736 9 G HN 0.526 nan 8.290 nan 0.000 0.513 10 M N -0.544 119.061 119.600 0.009 0.000 2.249 10 M HA 0.376 4.856 4.480 -0.000 0.000 0.340 10 M C 0.909 177.021 176.300 -0.313 0.000 1.166 10 M CA 0.810 56.048 55.300 -0.104 0.000 1.115 10 M CB 0.422 33.083 32.600 0.102 0.000 1.606 10 M HN 0.268 nan 8.290 nan 0.000 0.448 11 R N 2.136 122.275 120.500 -0.601 0.000 2.621 11 R HA 0.698 5.038 4.340 -0.000 0.000 0.284 11 R C -1.681 174.226 176.300 -0.656 0.000 0.998 11 R CA -0.430 55.415 56.100 -0.426 0.000 0.895 11 R CB 1.760 31.975 30.300 -0.141 0.000 1.195 11 R HN 0.433 nan 8.270 nan 0.000 0.450 12 F N 0.780 120.849 119.950 0.198 0.000 2.588 12 F HA 0.352 4.878 4.527 -0.000 0.000 0.314 12 F C -0.769 175.198 175.800 0.278 0.000 1.069 12 F CA -0.983 57.139 58.000 0.202 0.000 0.931 12 F CB 1.387 40.458 39.000 0.118 0.000 1.260 12 F HN 0.357 nan 8.300 nan 0.000 0.465 13 Y N 1.366 121.851 120.300 0.308 0.000 2.434 13 Y HA 0.663 5.213 4.550 -0.000 0.000 0.341 13 Y C 0.085 176.063 175.900 0.128 0.000 0.965 13 Y CA -0.450 57.757 58.100 0.178 0.000 1.205 13 Y CB 0.724 39.218 38.460 0.057 0.000 1.121 13 Y HN 0.677 nan 8.280 nan 0.000 0.507 14 G N 3.034 111.849 108.800 0.026 0.000 2.630 14 G HA2 0.300 4.260 3.960 -0.000 0.000 0.296 14 G HA3 0.300 4.260 3.960 -0.000 0.000 0.296 14 G C -1.589 173.121 174.900 -0.317 0.000 1.285 14 G CA -0.663 44.361 45.100 -0.128 0.000 0.958 14 G HN 0.547 nan 8.290 nan 0.000 0.479 15 Y N 0.668 120.780 120.300 -0.314 0.000 2.751 15 Y HA 0.280 4.830 4.550 -0.000 0.000 0.289 15 Y C 0.902 176.704 175.900 -0.163 0.000 1.110 15 Y CA -0.712 57.296 58.100 -0.153 0.000 1.251 15 Y CB -0.242 38.163 38.460 -0.093 0.000 1.178 15 Y HN 0.320 nan 8.280 nan 0.000 0.540 16 H N 0.271 119.478 119.070 0.229 0.000 2.615 16 H HA 0.667 5.223 4.556 -0.000 0.000 0.363 16 H C 0.640 176.119 175.328 0.251 0.000 1.148 16 H CA 0.214 56.362 56.048 0.167 0.000 1.401 16 H CB 1.527 31.266 29.762 -0.038 0.000 1.461 16 H HN 0.461 nan 8.280 nan 0.000 0.588 17 G N -1.002 107.962 108.800 0.274 0.000 2.343 17 G HA2 0.261 4.220 3.960 -0.000 0.000 0.298 17 G HA3 0.261 4.220 3.960 -0.000 0.000 0.298 17 G C 0.167 175.138 174.900 0.119 0.000 1.644 17 G CA -0.164 45.046 45.100 0.184 0.000 0.958 17 G HN 0.646 nan 8.290 nan 0.000 0.702 18 A N 0.313 123.184 122.820 0.084 0.000 2.016 18 A HA 0.442 4.762 4.320 -0.000 0.000 0.217 18 A C 1.248 178.860 177.584 0.045 0.000 1.162 18 A CA 1.406 53.476 52.037 0.055 0.000 0.662 18 A CB -0.139 18.884 19.000 0.038 0.000 0.812 18 A HN 1.651 nan 8.150 nan 0.000 0.450 19 L N 0.301 121.552 121.223 0.047 0.000 2.290 19 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 19 L C 1.170 178.069 176.870 0.048 0.000 1.078 19 L CA 0.388 55.251 54.840 0.039 0.000 0.815 19 L CB 0.678 42.756 42.059 0.032 0.000 1.162 19 L HN 0.181 nan 8.230 nan 0.000 0.435 20 S N 3.673 119.397 115.700 0.040 0.000 2.380 20 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 20 S C 1.849 176.480 174.600 0.052 0.000 1.043 20 S CA 1.596 59.821 58.200 0.042 0.000 1.038 20 S CB -0.489 62.728 63.200 0.030 0.000 0.872 20 S HN 0.876 nan 8.310 nan 0.000 0.456 21 A N 1.115 123.963 122.820 0.047 0.000 2.019 21 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 21 A C 2.051 179.678 177.584 0.071 0.000 1.164 21 A CA 1.375 53.444 52.037 0.053 0.000 0.644 21 A CB -0.451 18.573 19.000 0.040 0.000 0.805 21 A HN 0.547 nan 8.150 nan 0.000 0.449 22 E N 0.023 120.264 120.200 0.068 0.000 2.028 22 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 22 E C 1.572 178.252 176.600 0.134 0.000 0.988 22 E CA 1.157 57.602 56.400 0.075 0.000 0.799 22 E CB -0.135 29.607 29.700 0.070 0.000 0.755 22 E HN 0.592 nan 8.360 nan 0.000 0.447 23 N N 0.752 119.538 118.700 0.143 0.000 2.289 23 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 23 N C 1.598 177.246 175.510 0.230 0.000 1.016 23 N CA 0.756 53.919 53.050 0.189 0.000 0.872 23 N CB -0.123 38.428 38.487 0.107 0.000 0.973 23 N HN 0.307 nan 8.380 nan 0.000 0.433 24 E N 0.893 121.192 120.200 0.166 0.000 2.008 24 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 24 E C 1.976 178.744 176.600 0.280 0.000 0.986 24 E CA 0.623 57.104 56.400 0.135 0.000 0.807 24 E CB 0.050 29.802 29.700 0.087 0.000 0.766 24 E HN 0.173 nan 8.360 nan 0.000 0.450 25 I N 0.085 120.811 120.570 0.260 0.000 2.193 25 I HA -0.011 4.159 4.170 -0.000 0.000 0.240 25 I C 1.294 177.585 176.117 0.289 0.000 1.084 25 I CA 0.930 62.393 61.300 0.273 0.000 1.365 25 I CB -0.279 37.804 38.000 0.138 0.000 1.064 25 I HN 0.421 nan 8.210 nan 0.000 0.410 26 G N 0.940 109.769 108.800 0.048 0.000 2.712 26 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.683 26 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.683 26 G C -0.782 173.763 174.900 -0.592 0.000 1.320 26 G CA -0.061 44.727 45.100 -0.520 0.000 0.847 26 G HN 0.568 nan 8.290 nan 0.000 0.553 27 Q N -1.661 117.504 119.800 -1.059 0.000 2.782 27 Q HA 0.690 5.030 4.340 -0.000 0.000 0.308 27 Q C -1.309 174.103 176.000 -0.980 0.000 0.883 27 Q CA -1.192 54.071 55.803 -0.901 0.000 0.755 27 Q CB 1.180 29.563 28.738 -0.591 0.000 1.454 27 Q HN 0.808 nan 8.270 nan 0.000 0.452 28 I N 1.514 121.782 120.570 -0.503 0.000 2.353 28 I HA 0.413 4.582 4.170 -0.000 0.000 0.293 28 I C -0.939 175.018 176.117 -0.267 0.000 0.992 28 I CA -0.464 60.727 61.300 -0.181 0.000 1.268 28 I CB 0.634 38.644 38.000 0.016 0.000 1.387 28 I HN 0.525 nan 8.210 nan 0.000 0.478 29 F N 5.567 125.525 119.950 0.013 0.000 2.458 29 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 29 F C 0.510 176.354 175.800 0.074 0.000 1.114 29 F CA -0.762 57.275 58.000 0.062 0.000 0.987 29 F CB 1.303 40.377 39.000 0.125 0.000 1.130 29 F HN 0.265 nan 8.300 nan 0.000 0.458 30 K N 3.485 124.003 120.400 0.196 0.000 2.185 30 K HA 0.713 5.033 4.320 -0.000 0.000 0.269 30 K C -1.615 175.079 176.600 0.156 0.000 0.987 30 K CA -0.354 56.002 56.287 0.115 0.000 0.865 30 K CB 1.378 33.913 32.500 0.057 0.000 1.090 30 K HN 0.556 nan 8.250 nan 0.000 0.450 31 V N 3.684 123.690 119.914 0.153 0.000 2.588 31 V HA 0.290 4.410 4.120 -0.000 0.000 0.304 31 V C -0.959 175.219 176.094 0.141 0.000 1.042 31 V CA -0.968 61.439 62.300 0.178 0.000 0.877 31 V CB 1.978 33.975 31.823 0.289 0.000 0.996 31 V HN 0.802 nan 8.190 nan 0.000 0.425 32 D N 2.860 123.328 120.400 0.113 0.000 2.391 32 D HA 0.593 5.233 4.640 -0.000 0.000 0.245 32 D C -0.990 175.371 176.300 0.101 0.000 1.069 32 D CA -0.113 53.946 54.000 0.099 0.000 0.831 32 D CB 2.567 43.407 40.800 0.066 0.000 1.204 32 D HN 0.248 nan 8.370 nan 0.000 0.503 33 V N 2.300 122.286 119.914 0.120 0.000 2.483 33 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 33 V C -0.211 175.958 176.094 0.125 0.000 1.027 33 V CA -0.428 61.937 62.300 0.109 0.000 0.855 33 V CB 2.129 34.019 31.823 0.111 0.000 0.995 33 V HN 0.510 nan 8.190 nan 0.000 0.424 34 T N 6.688 121.302 114.554 0.101 0.000 2.809 34 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 34 T C -0.525 174.227 174.700 0.086 0.000 0.992 34 T CA -0.350 61.818 62.100 0.114 0.000 0.957 34 T CB 0.962 69.879 68.868 0.081 0.000 0.942 34 T HN 0.330 nan 8.240 nan 0.000 0.439 35 L N 2.800 124.078 121.223 0.092 0.000 2.322 35 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 35 L C 0.368 177.275 176.870 0.062 0.000 1.014 35 L CA -1.032 53.846 54.840 0.063 0.000 0.815 35 L CB 1.784 43.866 42.059 0.038 0.000 1.247 35 L HN 0.434 nan 8.230 nan 0.000 0.421 36 K N 3.095 123.525 120.400 0.050 0.000 2.316 36 K HA 0.551 4.871 4.320 -0.000 0.000 0.289 36 K C -1.358 175.267 176.600 0.041 0.000 1.070 36 K CA -0.261 56.054 56.287 0.046 0.000 0.928 36 K CB 0.724 33.247 32.500 0.039 0.000 1.039 36 K HN 0.411 nan 8.250 nan 0.000 0.480 37 V N 3.225 123.164 119.914 0.042 0.000 2.932 37 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 37 V C -0.849 175.265 176.094 0.033 0.000 1.147 37 V CA -1.158 61.162 62.300 0.034 0.000 0.951 37 V CB 1.947 33.785 31.823 0.025 0.000 1.031 37 V HN 0.791 nan 8.190 nan 0.000 0.426 38 D N 3.261 123.678 120.400 0.028 0.000 2.325 38 D HA 0.355 4.994 4.640 -0.000 0.000 0.251 38 D C 0.116 176.429 176.300 0.022 0.000 1.196 38 D CA -0.039 53.976 54.000 0.025 0.000 0.866 38 D CB 1.377 42.190 40.800 0.022 0.000 1.101 38 D HN 0.523 nan 8.370 nan 0.000 0.476 39 L N 2.400 123.638 121.223 0.024 0.000 3.017 39 L HA 0.128 4.468 4.340 -0.000 0.000 0.255 39 L C 1.704 178.584 176.870 0.017 0.000 1.247 39 L CA -0.344 54.507 54.840 0.019 0.000 1.038 39 L CB 0.170 42.245 42.059 0.026 0.000 1.380 39 L HN 0.162 nan 8.230 nan 0.000 0.548 40 S N -1.439 114.271 115.700 0.016 0.000 2.439 40 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 40 S C 1.662 176.268 174.600 0.011 0.000 1.029 40 S CA 0.222 58.431 58.200 0.014 0.000 0.946 40 S CB 0.119 63.328 63.200 0.014 0.000 0.797 40 S HN 0.476 nan 8.310 nan 0.000 0.504 41 E N 1.851 122.057 120.200 0.010 0.000 2.028 41 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 41 E C 2.275 178.878 176.600 0.005 0.000 0.988 41 E CA 0.975 57.380 56.400 0.008 0.000 0.799 41 E CB -0.297 29.408 29.700 0.008 0.000 0.755 41 E HN 0.551 nan 8.360 nan 0.000 0.447 42 A N 0.636 123.458 122.820 0.003 0.000 1.978 42 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 42 A C 2.308 179.892 177.584 0.000 0.000 1.170 42 A CA 1.756 53.792 52.037 -0.002 0.000 0.636 42 A CB -0.891 18.104 19.000 -0.009 0.000 0.810 42 A HN 0.416 nan 8.150 nan 0.000 0.448 43 G N -0.984 107.819 108.800 0.005 0.000 2.484 43 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 43 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 43 G C 1.663 176.568 174.900 0.007 0.000 1.130 43 G CA 0.842 45.947 45.100 0.008 0.000 0.784 43 G HN 0.570 nan 8.290 nan 0.000 0.543 44 R N 0.366 120.870 120.500 0.007 0.000 2.075 44 R HA -0.032 4.308 4.340 -0.000 0.000 0.220 44 R C 2.732 179.034 176.300 0.004 0.000 1.118 44 R CA 1.894 57.997 56.100 0.006 0.000 0.986 44 R CB -0.570 29.734 30.300 0.006 0.000 0.884 44 R HN 0.367 nan 8.270 nan 0.000 0.439 45 T N -2.230 112.326 114.554 0.003 0.000 2.896 45 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 45 T C 0.773 175.473 174.700 0.001 0.000 1.050 45 T CA 1.151 63.252 62.100 0.002 0.000 1.140 45 T CB -0.122 68.747 68.868 0.002 0.000 0.877 45 T HN 0.431 nan 8.240 nan 0.000 0.457 46 D N 0.490 120.890 120.400 -0.000 0.000 3.103 46 D HA -0.148 4.491 4.640 -0.000 0.000 0.211 46 D C -0.624 175.673 176.300 -0.005 0.000 1.100 46 D CA 0.374 54.373 54.000 -0.002 0.000 0.961 46 D CB -2.022 38.778 40.800 0.000 0.000 1.093 46 D HN 0.511 nan 8.370 nan 0.000 0.427 47 N N 0.472 119.169 118.700 -0.005 0.000 2.457 47 N HA 0.213 4.953 4.740 -0.000 0.000 0.250 47 N C 1.248 176.752 175.510 -0.010 0.000 0.982 47 N CA -0.045 53.001 53.050 -0.005 0.000 0.941 47 N CB 1.539 40.025 38.487 -0.002 0.000 1.120 47 N HN 0.073 nan 8.380 nan 0.000 0.505 48 V N 5.000 124.906 119.914 -0.013 0.000 2.794 48 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 48 V C 1.799 177.888 176.094 -0.009 0.000 1.103 48 V CA 1.309 63.596 62.300 -0.020 0.000 1.125 48 V CB -0.489 31.330 31.823 -0.006 0.000 0.702 48 V HN 0.642 nan 8.190 nan 0.000 0.494 49 I N 0.073 120.642 120.570 -0.002 0.000 2.928 49 I HA 0.006 4.176 4.170 -0.000 0.000 0.266 49 I C 1.443 177.565 176.117 0.008 0.000 1.234 49 I CA 1.209 62.512 61.300 0.005 0.000 1.483 49 I CB -0.322 37.680 38.000 0.003 0.000 1.097 49 I HN 0.285 nan 8.210 nan 0.000 0.455 50 D N 0.127 120.528 120.400 0.001 0.000 2.336 50 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 50 D C 0.588 176.888 176.300 -0.000 0.000 1.120 50 D CA 0.314 54.316 54.000 0.004 0.000 0.839 50 D CB 0.250 41.051 40.800 0.002 0.000 0.932 50 D HN 0.255 nan 8.370 nan 0.000 0.509 51 T N -1.505 113.043 114.554 -0.009 0.000 2.671 51 T HA 0.358 4.707 4.350 -0.000 0.000 0.300 51 T C -1.411 173.266 174.700 -0.040 0.000 1.238 51 T CA -0.532 61.550 62.100 -0.029 0.000 1.020 51 T CB 1.400 70.232 68.868 -0.061 0.000 1.503 51 T HN -0.312 nan 8.240 nan 0.000 0.497 52 V N 2.774 122.634 119.914 -0.090 0.000 2.383 52 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 52 V C 0.072 176.020 176.094 -0.244 0.000 1.036 52 V CA -0.610 61.596 62.300 -0.158 0.000 0.889 52 V CB 0.368 32.051 31.823 -0.233 0.000 0.985 52 V HN 0.924 nan 8.190 nan 0.000 0.459 53 H N 4.322 123.219 119.070 -0.288 0.000 2.955 53 H HA 0.178 4.734 4.556 -0.000 0.000 0.290 53 H C 0.567 175.743 175.328 -0.255 0.000 1.047 53 H CA -0.019 55.830 56.048 -0.331 0.000 1.484 53 H CB 0.459 30.138 29.762 -0.139 0.000 1.501 53 H HN 0.663 nan 8.280 nan 0.000 0.521 54 Y N 2.366 122.486 120.300 -0.301 0.000 2.220 54 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 54 Y C 2.559 178.427 175.900 -0.054 0.000 1.129 54 Y CA 0.432 58.426 58.100 -0.176 0.000 1.161 54 Y CB -0.688 37.653 38.460 -0.197 0.000 0.997 54 Y HN 0.696 nan 8.280 nan 0.000 0.522 55 G N 0.462 109.257 108.800 -0.008 0.000 2.503 55 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 55 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 55 G C 1.452 176.604 174.900 0.420 0.000 1.131 55 G CA 1.370 46.598 45.100 0.213 0.000 0.756 55 G HN 0.506 nan 8.290 nan 0.000 0.572 56 E N -0.366 120.184 120.200 0.583 0.000 2.046 56 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 56 E C 2.803 179.575 176.600 0.287 0.000 0.982 56 E CA 0.825 57.457 56.400 0.386 0.000 0.800 56 E CB -0.096 29.821 29.700 0.362 0.000 0.756 56 E HN 0.287 nan 8.360 nan 0.000 0.449 57 V N 1.245 121.290 119.914 0.217 0.000 2.282 57 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 57 V C 2.078 178.289 176.094 0.194 0.000 1.057 57 V CA 1.975 64.360 62.300 0.142 0.000 1.032 57 V CB -0.564 31.304 31.823 0.075 0.000 0.645 57 V HN 0.287 nan 8.190 nan 0.000 0.447 58 F N 1.199 121.222 119.950 0.123 0.000 2.216 58 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 58 F C 2.416 178.292 175.800 0.128 0.000 1.085 58 F CA 1.692 59.778 58.000 0.143 0.000 1.326 58 F CB -0.134 38.953 39.000 0.145 0.000 1.027 58 F HN 0.154 nan 8.300 nan 0.000 0.497 59 E N 0.441 120.740 120.200 0.165 0.000 2.150 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 59 E C 2.096 178.651 176.600 -0.075 0.000 0.985 59 E CA 1.082 57.506 56.400 0.039 0.000 0.814 59 E CB -0.386 29.401 29.700 0.144 0.000 0.752 59 E HN 0.555 nan 8.360 nan 0.000 0.466 60 E N 0.645 120.834 120.200 -0.019 0.000 2.046 60 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 60 E C 2.445 178.951 176.600 -0.157 0.000 0.982 60 E CA 0.558 56.931 56.400 -0.045 0.000 0.800 60 E CB -0.409 29.318 29.700 0.046 0.000 0.756 60 E HN 0.088 nan 8.360 nan 0.000 0.449 61 V N 2.282 122.084 119.914 -0.186 0.000 2.255 61 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 61 V C 2.621 178.348 176.094 -0.612 0.000 1.051 61 V CA 2.336 64.459 62.300 -0.294 0.000 1.018 61 V CB -0.653 31.075 31.823 -0.159 0.000 0.641 61 V HN 0.265 nan 8.190 nan 0.000 0.445 62 K N 1.418 121.349 120.400 -0.781 0.000 2.001 62 K HA -0.263 4.057 4.320 -0.000 0.000 0.214 62 K C 2.358 178.624 176.600 -0.557 0.000 1.050 62 K CA 2.409 58.127 56.287 -0.949 0.000 0.934 62 K CB -0.667 31.426 32.500 -0.680 0.000 0.718 62 K HN 0.511 nan 8.250 nan 0.000 0.443 63 S N 0.074 115.578 115.700 -0.328 0.000 2.440 63 S HA -0.171 4.299 4.470 -0.000 0.000 0.240 63 S C 1.912 176.391 174.600 -0.202 0.000 1.014 63 S CA 1.501 59.583 58.200 -0.198 0.000 0.980 63 S CB -0.539 62.586 63.200 -0.124 0.000 0.775 63 S HN 0.452 nan 8.310 nan 0.000 0.499 64 I N 0.047 120.454 120.570 -0.273 0.000 2.494 64 I HA 0.015 4.184 4.170 -0.000 0.000 0.250 64 I C 2.448 178.393 176.117 -0.285 0.000 1.112 64 I CA 0.628 61.778 61.300 -0.251 0.000 1.438 64 I CB -0.219 37.627 38.000 -0.257 0.000 1.111 64 I HN 0.280 nan 8.210 nan 0.000 0.431 65 M N 0.170 119.505 119.600 -0.441 0.000 2.229 65 M HA -0.114 4.365 4.480 -0.000 0.000 0.264 65 M C 1.214 177.425 176.300 -0.150 0.000 1.063 65 M CA 1.599 56.650 55.300 -0.415 0.000 1.114 65 M CB -0.942 31.188 32.600 -0.784 0.000 1.387 65 M HN 0.188 nan 8.290 nan 0.000 0.420 66 E N -0.041 120.035 120.200 -0.206 0.000 2.423 66 E HA 0.291 4.641 4.350 -0.000 0.000 0.198 66 E C 0.786 177.379 176.600 -0.012 0.000 1.038 66 E CA -0.446 55.929 56.400 -0.041 0.000 1.011 66 E CB 0.321 30.010 29.700 -0.018 0.000 1.118 66 E HN 0.362 nan 8.360 nan 0.000 0.451 67 G N 0.927 109.721 108.800 -0.011 0.000 2.795 67 G HA2 0.131 4.091 3.960 -0.000 0.000 0.267 67 G HA3 0.131 4.091 3.960 -0.000 0.000 0.267 67 G C -0.422 174.507 174.900 0.048 0.000 1.362 67 G CA -0.653 44.448 45.100 0.002 0.000 1.048 67 G HN 0.076 nan 8.290 nan 0.000 0.547 68 K N -0.118 120.304 120.400 0.035 0.000 2.611 68 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 68 K C 0.191 176.854 176.600 0.105 0.000 0.964 68 K CA 0.358 56.672 56.287 0.045 0.000 1.029 68 K CB 0.079 32.601 32.500 0.036 0.000 0.862 68 K HN 0.482 nan 8.250 nan 0.000 0.501 69 A N 4.065 126.917 122.820 0.054 0.000 2.362 69 A HA 0.391 4.711 4.320 -0.000 0.000 0.276 69 A C 0.081 177.792 177.584 0.212 0.000 1.153 69 A CA -0.422 51.664 52.037 0.082 0.000 0.813 69 A CB 0.345 19.351 19.000 0.010 0.000 1.081 69 A HN 0.661 nan 8.150 nan 0.000 0.507 70 V N 0.822 120.972 119.914 0.394 0.000 3.229 70 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 70 V C 0.654 176.866 176.094 0.196 0.000 1.206 70 V CA -0.839 61.606 62.300 0.242 0.000 1.051 70 V CB 1.355 33.320 31.823 0.237 0.000 1.183 70 V HN 0.738 nan 8.190 nan 0.000 0.466 71 N N -0.048 118.727 118.700 0.125 0.000 2.245 71 N HA 0.267 5.007 4.740 -0.000 0.000 0.185 71 N C 0.349 175.916 175.510 0.094 0.000 1.036 71 N CA 0.930 54.035 53.050 0.092 0.000 0.857 71 N CB -0.368 38.140 38.487 0.035 0.000 1.015 71 N HN 0.622 nan 8.380 nan 0.000 0.436 72 L N 0.882 122.148 121.223 0.071 0.000 2.352 72 L HA 0.363 4.702 4.340 -0.000 0.000 0.269 72 L C 1.571 178.473 176.870 0.055 0.000 1.034 72 L CA -0.561 54.317 54.840 0.065 0.000 0.806 72 L CB 1.697 43.779 42.059 0.037 0.000 1.244 72 L HN -0.062 nan 8.230 nan 0.000 0.447 73 L N 0.315 121.570 121.223 0.054 0.000 2.141 73 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 73 L C 2.011 178.888 176.870 0.011 0.000 1.094 73 L CA 1.153 56.012 54.840 0.032 0.000 0.763 73 L CB -0.181 41.921 42.059 0.071 0.000 0.908 73 L HN 0.750 nan 8.230 nan 0.000 0.437 74 E N -0.970 119.251 120.200 0.034 0.000 2.204 74 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 74 E C 1.965 178.607 176.600 0.070 0.000 0.990 74 E CA 0.840 57.263 56.400 0.038 0.000 0.821 74 E CB -0.140 29.581 29.700 0.034 0.000 0.750 74 E HN 0.377 nan 8.360 nan 0.000 0.477 75 H N -0.360 118.675 119.070 -0.058 0.000 2.403 75 H HA 0.119 4.675 4.556 -0.000 0.000 0.298 75 H C 1.607 176.869 175.328 -0.110 0.000 1.059 75 H CA 1.001 57.007 56.048 -0.071 0.000 1.363 75 H CB 0.032 29.755 29.762 -0.066 0.000 1.410 75 H HN 0.098 nan 8.280 nan 0.000 0.528 76 L N -0.656 120.470 121.223 -0.162 0.000 2.072 76 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 76 L C 2.745 179.498 176.870 -0.196 0.000 1.079 76 L CA 1.061 55.726 54.840 -0.291 0.000 0.752 76 L CB -0.561 41.266 42.059 -0.387 0.000 0.906 76 L HN 0.275 nan 8.230 nan 0.000 0.436 77 A N -0.258 122.498 122.820 -0.108 0.000 1.969 77 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 77 A C 2.210 179.763 177.584 -0.052 0.000 1.169 77 A CA 1.718 53.719 52.037 -0.060 0.000 0.635 77 A CB -0.352 18.637 19.000 -0.019 0.000 0.810 77 A HN 0.382 nan 8.150 nan 0.000 0.445 78 E N -0.249 119.920 120.200 -0.052 0.000 2.216 78 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 78 E C 2.168 178.724 176.600 -0.073 0.000 0.988 78 E CA 0.745 57.126 56.400 -0.033 0.000 0.834 78 E CB -0.067 29.644 29.700 0.018 0.000 0.772 78 E HN 0.561 nan 8.360 nan 0.000 0.479 79 R N -0.296 120.111 120.500 -0.154 0.000 2.119 79 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 79 R C 2.208 178.435 176.300 -0.121 0.000 1.088 79 R CA 1.081 57.075 56.100 -0.177 0.000 0.984 79 R CB -0.102 30.019 30.300 -0.299 0.000 0.884 79 R HN 0.273 nan 8.270 nan 0.000 0.447 80 I N 0.387 120.889 120.570 -0.114 0.000 2.233 80 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 80 I C 2.583 178.685 176.117 -0.026 0.000 1.093 80 I CA 1.070 62.325 61.300 -0.076 0.000 1.380 80 I CB -0.364 37.591 38.000 -0.075 0.000 1.067 80 I HN 0.134 nan 8.210 nan 0.000 0.413 81 A N 0.976 123.784 122.820 -0.019 0.000 1.858 81 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 81 A C 2.186 179.777 177.584 0.012 0.000 1.190 81 A CA 2.203 54.244 52.037 0.007 0.000 0.617 81 A CB -1.139 17.865 19.000 0.006 0.000 0.827 81 A HN 0.557 nan 8.150 nan 0.000 0.443 82 N N -0.578 118.119 118.700 -0.005 0.000 2.104 82 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 82 N C 2.016 177.527 175.510 0.001 0.000 1.024 82 N CA 1.718 54.767 53.050 -0.002 0.000 0.853 82 N CB -0.146 38.332 38.487 -0.015 0.000 1.008 82 N HN 0.421 nan 8.380 nan 0.000 0.424 83 R N 0.862 121.358 120.500 -0.008 0.000 2.092 83 R HA 0.059 4.399 4.340 -0.000 0.000 0.231 83 R C 2.165 178.496 176.300 0.052 0.000 1.119 83 R CA 0.982 57.082 56.100 -0.000 0.000 0.970 83 R CB -0.403 29.883 30.300 -0.023 0.000 0.864 83 R HN 0.312 nan 8.270 nan 0.000 0.440 84 I N 0.733 121.355 120.570 0.088 0.000 2.286 84 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 84 I C 1.495 177.746 176.117 0.222 0.000 1.104 84 I CA 1.052 62.469 61.300 0.195 0.000 1.397 84 I CB -0.274 37.806 38.000 0.133 0.000 1.072 84 I HN 0.240 nan 8.210 nan 0.000 0.417 85 N N 0.333 119.103 118.700 0.117 0.000 2.188 85 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 85 N C 1.928 177.474 175.510 0.060 0.000 1.018 85 N CA 1.455 54.561 53.050 0.094 0.000 0.858 85 N CB -0.269 38.251 38.487 0.055 0.000 0.989 85 N HN 0.249 nan 8.380 nan 0.000 0.426 86 S N 1.147 116.862 115.700 0.025 0.000 2.423 86 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 86 S C 1.717 176.273 174.600 -0.074 0.000 1.014 86 S CA 0.819 59.009 58.200 -0.018 0.000 0.965 86 S CB -0.039 63.145 63.200 -0.026 0.000 0.785 86 S HN 0.464 nan 8.310 nan 0.000 0.495 87 Q N -0.645 119.082 119.800 -0.123 0.000 2.402 87 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 87 Q C -0.697 174.923 176.000 -0.634 0.000 0.919 87 Q CA 0.522 56.085 55.803 -0.400 0.000 0.923 87 Q CB 0.317 28.728 28.738 -0.545 0.000 1.048 87 Q HN 0.573 nan 8.270 nan 0.000 0.515 88 Y N -0.007 120.298 120.300 0.008 0.000 2.326 88 Y HA 0.248 4.797 4.550 -0.000 0.000 0.329 88 Y C 0.693 176.599 175.900 0.010 0.000 0.973 88 Y CA -0.864 57.243 58.100 0.011 0.000 1.162 88 Y CB 0.840 39.311 38.460 0.020 0.000 1.147 88 Y HN -0.063 nan 8.280 nan 0.000 0.456 89 N N 2.028 120.799 118.700 0.119 0.000 2.216 89 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 89 N C 1.483 177.043 175.510 0.083 0.000 1.017 89 N CA 0.757 53.852 53.050 0.075 0.000 0.861 89 N CB 0.240 38.752 38.487 0.042 0.000 0.986 89 N HN 0.673 nan 8.380 nan 0.000 0.428 90 R N 0.393 120.955 120.500 0.103 0.000 2.193 90 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 90 R C 0.364 176.704 176.300 0.066 0.000 1.110 90 R CA 0.321 56.466 56.100 0.074 0.000 0.988 90 R CB -0.058 30.283 30.300 0.069 0.000 0.871 90 R HN 0.030 nan 8.270 nan 0.000 0.458 91 V N 2.605 122.572 119.914 0.089 0.000 2.397 91 V HA -0.004 4.116 4.120 -0.000 0.000 0.262 91 V C 1.379 177.509 176.094 0.060 0.000 1.047 91 V CA 0.324 62.665 62.300 0.068 0.000 1.003 91 V CB 0.828 32.701 31.823 0.084 0.000 1.037 91 V HN 0.244 nan 8.190 nan 0.000 0.480 92 M N 2.679 122.307 119.600 0.046 0.000 2.319 92 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 92 M C 0.775 177.098 176.300 0.037 0.000 1.068 92 M CA 1.257 56.581 55.300 0.039 0.000 1.118 92 M CB 0.177 32.797 32.600 0.033 0.000 1.395 92 M HN 0.741 nan 8.290 nan 0.000 0.435 93 E N -0.628 119.595 120.200 0.039 0.000 2.378 93 E HA 0.271 4.620 4.350 -0.000 0.000 0.283 93 E C -1.531 175.093 176.600 0.040 0.000 0.979 93 E CA -0.524 55.898 56.400 0.036 0.000 0.795 93 E CB 1.909 31.628 29.700 0.030 0.000 1.221 93 E HN -0.129 nan 8.360 nan 0.000 0.428 94 T N 3.321 117.898 114.554 0.039 0.000 2.812 94 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 94 T C -1.007 173.714 174.700 0.036 0.000 0.990 94 T CA -0.709 61.416 62.100 0.041 0.000 0.960 94 T CB 1.274 70.169 68.868 0.044 0.000 0.948 94 T HN 0.347 nan 8.240 nan 0.000 0.438 95 K N 3.204 123.628 120.400 0.039 0.000 2.307 95 K HA 0.644 4.964 4.320 -0.000 0.000 0.263 95 K C -1.348 175.275 176.600 0.039 0.000 0.973 95 K CA -0.609 55.699 56.287 0.035 0.000 0.846 95 K CB 0.957 33.476 32.500 0.033 0.000 1.100 95 K HN 0.369 nan 8.250 nan 0.000 0.438 96 V N 4.734 124.667 119.914 0.032 0.000 2.448 96 V HA 0.481 4.600 4.120 -0.000 0.000 0.295 96 V C -0.394 175.721 176.094 0.035 0.000 1.025 96 V CA -0.927 61.394 62.300 0.035 0.000 0.859 96 V CB 1.446 33.281 31.823 0.020 0.000 0.988 96 V HN 0.758 nan 8.190 nan 0.000 0.431 97 R N 4.762 125.290 120.500 0.047 0.000 2.480 97 R HA 0.740 5.080 4.340 -0.000 0.000 0.306 97 R C -1.610 174.731 176.300 0.067 0.000 0.958 97 R CA -0.558 55.571 56.100 0.048 0.000 0.861 97 R CB 1.381 31.707 30.300 0.042 0.000 1.171 97 R HN 0.755 nan 8.270 nan 0.000 0.445 98 I N 3.349 123.960 120.570 0.069 0.000 2.466 98 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 98 I C -0.522 175.656 176.117 0.102 0.000 1.026 98 I CA -0.766 60.598 61.300 0.107 0.000 1.078 98 I CB 2.495 40.560 38.000 0.108 0.000 1.249 98 I HN 0.542 nan 8.210 nan 0.000 0.429 99 T N 5.298 119.919 114.554 0.111 0.000 2.829 99 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 99 T C -0.295 174.433 174.700 0.047 0.000 0.999 99 T CA -0.746 61.395 62.100 0.068 0.000 0.983 99 T CB 1.700 70.597 68.868 0.048 0.000 0.968 99 T HN 0.399 nan 8.240 nan 0.000 0.446 100 K N 2.422 122.819 120.400 -0.006 0.000 2.414 100 K HA 0.219 4.538 4.320 -0.000 0.000 0.251 100 K C 0.834 177.406 176.600 -0.046 0.000 1.037 100 K CA -0.281 55.944 56.287 -0.104 0.000 0.980 100 K CB 0.611 33.041 32.500 -0.118 0.000 1.280 100 K HN 0.608 nan 8.250 nan 0.000 0.451 101 E N 1.095 121.275 120.200 -0.034 0.000 2.418 101 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 101 E C -0.091 176.562 176.600 0.088 0.000 1.026 101 E CA 0.584 57.009 56.400 0.043 0.000 0.862 101 E CB 0.194 29.903 29.700 0.015 0.000 0.799 101 E HN 0.387 nan 8.360 nan 0.000 0.518 102 N N 1.405 120.114 118.700 0.014 0.000 2.664 102 N HA 0.148 4.888 4.740 -0.000 0.000 0.287 102 N C -2.578 172.930 175.510 -0.004 0.000 1.869 102 N CA -0.620 52.449 53.050 0.031 0.000 0.832 102 N CB 1.504 39.967 38.487 -0.039 0.000 1.293 102 N HN 0.103 nan 8.380 nan 0.000 0.498 103 P HA 0.324 nan 4.420 nan 0.000 0.277 103 P C -2.589 174.723 177.300 0.019 0.000 1.276 103 P CA -0.973 62.109 63.100 -0.030 0.000 0.788 103 P CB 0.184 31.838 31.700 -0.077 0.000 1.114 104 P HA 0.344 nan 4.420 nan 0.000 0.228 104 P C -0.455 176.857 177.300 0.021 0.000 1.748 104 P CA 0.386 63.493 63.100 0.012 0.000 0.909 104 P CB -0.685 31.017 31.700 0.003 0.000 1.882 105 I N 2.044 122.654 120.570 0.065 0.000 2.390 105 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 105 I C -2.060 174.156 176.117 0.165 0.000 1.016 105 I CA -2.721 58.624 61.300 0.074 0.000 1.151 105 I CB 1.799 39.759 38.000 -0.067 0.000 1.293 105 I HN -0.162 nan 8.210 nan 0.000 0.458 106 P HA 0.167 nan 4.420 nan 0.000 0.262 106 P C 0.149 177.458 177.300 0.016 0.000 1.455 106 P CA 0.264 63.375 63.100 0.019 0.000 1.217 106 P CB 0.180 31.886 31.700 0.010 0.000 1.625 107 G N 1.585 110.341 108.800 -0.073 0.000 2.340 107 G HA2 0.306 4.266 3.960 -0.000 0.000 0.299 107 G HA3 0.306 4.266 3.960 -0.000 0.000 0.299 107 G C -2.052 172.454 174.900 -0.655 0.000 1.291 107 G CA -0.705 44.288 45.100 -0.177 0.000 0.841 107 G HN 0.360 nan 8.290 nan 0.000 0.500 108 H N -0.105 118.872 119.070 -0.154 0.000 2.638 108 H HA 0.658 5.213 4.556 -0.000 0.000 0.317 108 H C -0.895 174.314 175.328 -0.198 0.000 1.006 108 H CA -0.465 55.400 56.048 -0.305 0.000 1.222 108 H CB 1.012 30.691 29.762 -0.138 0.000 1.419 108 H HN 0.667 nan 8.280 nan 0.000 0.489 109 Y N -0.962 119.369 120.300 0.052 0.000 2.638 109 Y HA 0.359 4.909 4.550 -0.000 0.000 0.335 109 Y C -0.126 175.783 175.900 0.015 0.000 1.155 109 Y CA -1.411 56.706 58.100 0.029 0.000 1.046 109 Y CB 0.704 39.167 38.460 0.005 0.000 1.303 109 Y HN 0.216 nan 8.280 nan 0.000 0.460 110 D N 0.693 121.213 120.400 0.199 0.000 2.249 110 D HA 0.355 4.995 4.640 -0.000 0.000 0.205 110 D C 0.595 177.002 176.300 0.178 0.000 0.962 110 D CA 1.802 55.873 54.000 0.120 0.000 0.860 110 D CB 0.500 41.345 40.800 0.074 0.000 0.955 110 D HN 0.967 nan 8.370 nan 0.000 0.505 111 G N -0.727 108.233 108.800 0.266 0.000 2.340 111 G HA2 0.410 4.370 3.960 -0.000 0.000 0.298 111 G HA3 0.410 4.370 3.960 -0.000 0.000 0.298 111 G C -1.316 173.602 174.900 0.030 0.000 1.498 111 G CA -0.311 44.890 45.100 0.168 0.000 0.847 111 G HN 0.160 nan 8.290 nan 0.000 0.594 112 V N -1.583 118.301 119.914 -0.051 0.000 3.074 112 V HA 1.098 5.217 4.120 -0.000 0.000 0.314 112 V C 0.541 176.611 176.094 -0.041 0.000 1.117 112 V CA 0.192 62.432 62.300 -0.100 0.000 1.014 112 V CB 1.434 33.132 31.823 -0.208 0.000 1.057 112 V HN 2.713 nan 8.190 nan 0.000 0.438 113 G N 1.100 109.883 108.800 -0.029 0.000 2.333 113 G HA2 0.567 4.527 3.960 -0.000 0.000 0.288 113 G HA3 0.567 4.527 3.960 -0.000 0.000 0.288 113 G C -1.581 173.324 174.900 0.008 0.000 1.286 113 G CA -0.129 44.974 45.100 0.005 0.000 0.865 113 G HN 1.984 nan 8.290 nan 0.000 0.506 114 I N -2.920 117.664 120.570 0.022 0.000 3.174 114 I HA 0.979 5.149 4.170 -0.000 0.000 0.313 114 I C -0.799 175.331 176.117 0.022 0.000 1.155 114 I CA -1.080 60.230 61.300 0.018 0.000 0.977 114 I CB 2.617 40.628 38.000 0.019 0.000 1.248 114 I HN 0.805 nan 8.210 nan 0.000 0.453 115 E N 2.473 122.683 120.200 0.017 0.000 2.343 115 E HA 0.747 5.096 4.350 -0.000 0.000 0.278 115 E C -1.767 174.842 176.600 0.015 0.000 0.910 115 E CA -0.832 55.579 56.400 0.018 0.000 0.757 115 E CB 2.796 32.506 29.700 0.016 0.000 1.218 115 E HN 0.786 nan 8.360 nan 0.000 0.435 116 I N -0.160 120.420 120.570 0.016 0.000 2.894 116 I HA 0.681 4.851 4.170 -0.000 0.000 0.302 116 I C -1.513 174.614 176.117 0.017 0.000 1.188 116 I CA -1.053 60.256 61.300 0.015 0.000 1.014 116 I CB 2.245 40.253 38.000 0.013 0.000 1.242 116 I HN 0.214 nan 8.210 nan 0.000 0.430 117 V N 4.344 124.267 119.914 0.016 0.000 2.444 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.294 117 V C -0.407 175.697 176.094 0.018 0.000 1.022 117 V CA -0.490 61.821 62.300 0.018 0.000 0.850 117 V CB 1.585 33.418 31.823 0.016 0.000 0.992 117 V HN 0.653 nan 8.190 nan 0.000 0.426 118 R N 3.393 123.905 120.500 0.020 0.000 2.371 118 R HA 0.351 4.691 4.340 -0.000 0.000 0.312 118 R C -0.033 176.281 176.300 0.023 0.000 0.980 118 R CA -0.568 55.544 56.100 0.020 0.000 0.867 118 R CB 2.060 32.372 30.300 0.019 0.000 1.163 118 R HN 1.009 nan 8.270 nan 0.000 0.492 119 E N 1.793 122.006 120.200 0.021 0.000 2.383 119 E HA 0.037 4.387 4.350 -0.000 0.000 0.264 119 E C -0.177 176.437 176.600 0.025 0.000 1.050 119 E CA -0.514 55.900 56.400 0.023 0.000 0.896 119 E CB 0.654 30.366 29.700 0.019 0.000 0.982 119 E HN 0.140 nan 8.360 nan 0.000 0.424 120 N N 2.510 121.228 118.700 0.029 0.000 2.470 120 N HA 0.079 4.819 4.740 -0.000 0.000 0.268 120 N C -0.966 174.558 175.510 0.024 0.000 1.136 120 N CA -0.100 52.969 53.050 0.031 0.000 0.961 120 N CB 0.678 39.190 38.487 0.042 0.000 1.067 120 N HN 0.440 nan 8.380 nan 0.000 0.468 121 K N 0.000 120.412 120.400 0.020 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.296 56.287 0.015 0.000 0.838 121 K CB 0.000 32.507 32.500 0.011 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543