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 3huh_1_B DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QXXXXXEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIMSIY IRDPDGNLIE ISQY 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.110 176.117 -0.012 0.000 1.063 20 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 20 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 21 I N 4.861 125.423 120.570 -0.013 0.000 2.331 21 I HA 0.212 4.382 4.170 0.000 0.000 0.292 21 I C 1.161 177.268 176.117 -0.016 0.000 0.998 21 I CA 0.195 61.485 61.300 -0.017 0.000 1.267 21 I CB 1.378 39.367 38.000 -0.018 0.000 1.386 21 I HN 0.616 nan 8.210 nan 0.000 0.476 22 D N 5.607 125.996 120.400 -0.018 0.000 2.262 22 D HA 0.079 4.719 4.640 0.000 0.000 0.212 22 D C 0.571 176.861 176.300 -0.016 0.000 0.964 22 D CA 0.743 54.733 54.000 -0.017 0.000 0.875 22 D CB 0.750 41.539 40.800 -0.018 0.000 0.996 22 D HN 0.690 nan 8.370 nan 0.000 0.497 23 R N -1.318 119.169 120.500 -0.022 0.000 2.780 23 R HA 0.320 4.660 4.340 0.000 0.000 0.280 23 R C -1.385 174.895 176.300 -0.033 0.000 1.016 23 R CA -0.829 55.259 56.100 -0.019 0.000 0.854 23 R CB 0.135 30.425 30.300 -0.016 0.000 1.293 23 R HN -0.106 nan 8.270 nan 0.000 0.483 24 I N 1.122 121.675 120.570 -0.027 0.000 2.428 24 I HA 0.114 4.285 4.170 0.000 0.000 0.289 24 I C 0.419 176.501 176.117 -0.057 0.000 1.019 24 I CA 0.057 61.328 61.300 -0.049 0.000 1.351 24 I CB 1.494 39.483 38.000 -0.019 0.000 1.412 24 I HN 0.803 nan 8.210 nan 0.000 0.513 25 D N 3.136 123.469 120.400 -0.110 0.000 2.369 25 D HA 0.024 4.665 4.640 0.000 0.000 0.231 25 D C 0.016 176.309 176.300 -0.011 0.000 0.967 25 D CA 0.914 54.872 54.000 -0.070 0.000 0.905 25 D CB 0.430 41.206 40.800 -0.040 0.000 1.044 25 D HN 0.743 nan 8.370 nan 0.000 0.487 26 H N -2.441 116.600 119.070 -0.048 0.000 2.902 26 H HA 0.558 5.114 4.556 0.000 0.000 0.297 26 H C -1.499 173.831 175.328 0.004 0.000 1.406 26 H CA -1.174 54.854 56.048 -0.033 0.000 1.134 26 H CB 0.598 30.320 29.762 -0.065 0.000 1.833 26 H HN -0.000 nan 8.280 nan 0.000 0.527 27 L N -1.762 119.584 121.223 0.204 0.000 2.671 27 L HA 0.827 5.167 4.340 0.000 0.000 0.259 27 L C -1.696 175.254 176.870 0.132 0.000 1.021 27 L CA -1.203 53.708 54.840 0.119 0.000 0.871 27 L CB 1.566 43.665 42.059 0.066 0.000 1.472 27 L HN 0.564 nan 8.230 nan 0.000 0.410 28 V N 1.856 121.792 119.914 0.037 0.000 2.417 28 V HA 0.558 4.678 4.120 0.000 0.000 0.291 28 V C -0.196 175.861 176.094 -0.062 0.000 1.024 28 V CA -0.408 61.845 62.300 -0.077 0.000 0.861 28 V CB 1.503 33.152 31.823 -0.290 0.000 0.985 28 V HN 0.634 nan 8.190 nan 0.000 0.436 29 L N 3.757 124.960 121.223 -0.033 0.000 2.307 29 L HA 0.520 4.860 4.340 0.000 0.000 0.284 29 L C 0.178 177.061 176.870 0.021 0.000 1.023 29 L CA -0.217 54.633 54.840 0.018 0.000 0.810 29 L CB 2.029 44.124 42.059 0.061 0.000 1.231 29 L HN 0.587 nan 8.230 nan 0.000 0.423 30 T N 3.366 117.944 114.554 0.039 0.000 2.733 30 T HA 0.455 4.805 4.350 0.000 0.000 0.294 30 T C -0.101 174.645 174.700 0.076 0.000 0.956 30 T CA -0.404 61.742 62.100 0.075 0.000 0.987 30 T CB 1.172 70.081 68.868 0.068 0.000 0.920 30 T HN 0.406 nan 8.240 nan 0.000 0.470 31 V N 1.002 120.969 119.914 0.088 0.000 3.046 31 V HA 0.705 4.825 4.120 0.000 0.000 0.316 31 V C 1.220 177.351 176.094 0.062 0.000 1.104 31 V CA -0.700 61.646 62.300 0.076 0.000 1.006 31 V CB 1.759 33.639 31.823 0.095 0.000 1.058 31 V HN 0.663 nan 8.190 nan 0.000 0.440 32 S N 0.458 116.187 115.700 0.047 0.000 2.371 32 S HA -0.021 4.449 4.470 0.000 0.000 0.224 32 S C 0.518 175.141 174.600 0.038 0.000 1.029 32 S CA 1.670 59.892 58.200 0.035 0.000 0.978 32 S CB -0.429 62.785 63.200 0.023 0.000 0.833 32 S HN 1.057 nan 8.310 nan 0.000 0.466 33 D N -0.391 120.036 120.400 0.046 0.000 2.616 33 D HA 0.312 4.952 4.640 0.000 0.000 0.238 33 D C 0.899 177.239 176.300 0.067 0.000 1.354 33 D CA -0.498 53.530 54.000 0.048 0.000 0.970 33 D CB 0.503 41.326 40.800 0.038 0.000 1.369 33 D HN -0.040 nan 8.370 nan 0.000 0.585 34 I N 1.656 122.266 120.570 0.068 0.000 2.151 34 I HA -0.242 3.928 4.170 0.000 0.000 0.243 34 I C 2.010 178.184 176.117 0.095 0.000 1.080 34 I CA 1.220 62.571 61.300 0.085 0.000 1.339 34 I CB -1.125 36.914 38.000 0.065 0.000 1.039 34 I HN 0.400 nan 8.210 nan 0.000 0.409 35 S N 0.419 116.163 115.700 0.073 0.000 2.359 35 S HA -0.179 4.291 4.470 0.000 0.000 0.224 35 S C 2.015 176.669 174.600 0.090 0.000 1.035 35 S CA 2.042 60.286 58.200 0.074 0.000 1.018 35 S CB -0.455 62.776 63.200 0.052 0.000 0.876 35 S HN 0.518 nan 8.310 nan 0.000 0.448 36 T N 1.721 116.325 114.554 0.083 0.000 2.788 36 T HA -0.080 4.270 4.350 0.000 0.000 0.268 36 T C 2.040 176.823 174.700 0.138 0.000 1.044 36 T CA 1.645 63.797 62.100 0.087 0.000 1.139 36 T CB -0.616 68.285 68.868 0.055 0.000 0.867 36 T HN 0.419 nan 8.240 nan 0.000 0.454 37 T N 2.072 116.725 114.554 0.165 0.000 2.737 37 T HA 0.072 4.422 4.350 0.000 0.000 0.265 37 T C 1.984 176.918 174.700 0.390 0.000 1.038 37 T CA 0.801 63.070 62.100 0.282 0.000 1.144 37 T CB -0.356 68.669 68.868 0.262 0.000 0.866 37 T HN 0.315 nan 8.240 nan 0.000 0.434 38 I N 0.816 121.545 120.570 0.265 0.000 2.226 38 I HA -0.198 3.972 4.170 0.000 0.000 0.245 38 I C 2.766 179.008 176.117 0.209 0.000 1.100 38 I CA 1.350 62.798 61.300 0.246 0.000 1.374 38 I CB -0.348 37.749 38.000 0.161 0.000 1.057 38 I HN 0.171 nan 8.210 nan 0.000 0.413 39 R N 0.068 120.663 120.500 0.158 0.000 2.091 39 R HA -0.211 4.129 4.340 0.000 0.000 0.238 39 R C 2.354 178.700 176.300 0.078 0.000 1.136 39 R CA 1.776 57.937 56.100 0.101 0.000 0.959 39 R CB -0.639 29.711 30.300 0.084 0.000 0.856 39 R HN 0.276 nan 8.270 nan 0.000 0.437 40 F N 0.651 120.582 119.950 -0.033 0.000 2.075 40 F HA -0.234 4.294 4.527 0.000 0.000 0.297 40 F C 1.799 177.430 175.800 -0.281 0.000 1.113 40 F CA 1.440 59.335 58.000 -0.175 0.000 1.218 40 F CB -0.447 38.398 39.000 -0.258 0.000 0.984 40 F HN -0.090 nan 8.300 nan 0.000 0.472 41 Y N 0.687 120.939 120.300 -0.079 0.000 2.293 41 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 41 Y C 2.439 178.127 175.900 -0.353 0.000 1.137 41 Y CA 1.665 59.554 58.100 -0.352 0.000 1.202 41 Y CB -0.495 37.930 38.460 -0.059 0.000 0.990 41 Y HN 0.206 nan 8.280 nan 0.000 0.537 42 E N 0.031 120.226 120.200 -0.008 0.000 2.033 42 E HA -0.163 4.187 4.350 0.000 0.000 0.189 42 E C 1.900 178.434 176.600 -0.111 0.000 0.979 42 E CA 1.142 57.540 56.400 -0.003 0.000 0.802 42 E CB -0.118 29.616 29.700 0.057 0.000 0.763 42 E HN 0.569 nan 8.360 nan 0.000 0.449 43 E N 0.381 120.495 120.200 -0.144 0.000 2.150 43 E HA -0.122 4.228 4.350 0.000 0.000 0.193 43 E C 2.053 178.495 176.600 -0.262 0.000 0.985 43 E CA 0.939 57.241 56.400 -0.162 0.000 0.814 43 E CB 0.285 29.914 29.700 -0.119 0.000 0.752 43 E HN 0.050 nan 8.360 nan 0.000 0.466 44 V N 0.590 120.225 119.914 -0.465 0.000 2.484 44 V HA -0.079 4.041 4.120 0.000 0.000 0.236 44 V C 2.022 177.801 176.094 -0.525 0.000 1.062 44 V CA 0.801 62.765 62.300 -0.560 0.000 1.081 44 V CB -0.179 31.063 31.823 -0.968 0.000 0.751 44 V HN 0.208 nan 8.190 nan 0.000 0.484 45 L N 0.606 121.400 121.223 -0.714 0.000 2.492 45 L HA 0.230 4.570 4.340 0.000 0.000 0.223 45 L C 1.717 178.325 176.870 -0.435 0.000 1.132 45 L CA 1.006 55.418 54.840 -0.713 0.000 0.850 45 L CB -0.400 40.859 42.059 -1.333 0.000 0.966 45 L HN 0.698 nan 8.230 nan 0.000 0.454 46 G N -0.391 108.247 108.800 -0.270 0.000 2.143 46 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 46 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 46 G C 0.183 175.193 174.900 0.183 0.000 0.991 46 G CA -0.311 44.766 45.100 -0.038 0.000 0.689 46 G HN 0.085 nan 8.290 nan 0.000 0.522 47 F N 1.586 121.523 119.950 -0.021 0.000 2.440 47 F HA 0.575 5.102 4.527 -0.000 0.000 0.323 47 F C 1.296 177.132 175.800 0.061 0.000 1.192 47 F CA -0.998 57.033 58.000 0.052 0.000 1.252 47 F CB 1.082 40.130 39.000 0.080 0.000 1.214 47 F HN 0.359 nan 8.300 nan 0.000 0.578 48 S N 0.349 116.207 115.700 0.264 0.000 2.478 48 S HA 0.813 5.283 4.470 0.000 0.000 0.312 48 S C -0.611 174.073 174.600 0.139 0.000 1.094 48 S CA -0.926 57.366 58.200 0.155 0.000 1.081 48 S CB 1.400 64.658 63.200 0.095 0.000 1.007 48 S HN 0.811 nan 8.310 nan 0.000 0.475 49 A N 2.783 125.682 122.820 0.132 0.000 2.354 49 A HA 0.759 5.079 4.320 0.000 0.000 0.269 49 A C 0.328 177.971 177.584 0.098 0.000 1.109 49 A CA -0.469 51.642 52.037 0.123 0.000 0.800 49 A CB 0.141 19.213 19.000 0.120 0.000 1.045 49 A HN 1.879 nan 8.150 nan 0.000 0.489 50 V N -0.736 119.246 119.914 0.113 0.000 3.130 50 V HA 0.902 5.023 4.120 0.000 0.000 0.310 50 V C -0.343 175.848 176.094 0.161 0.000 1.158 50 V CA -0.552 61.821 62.300 0.120 0.000 1.029 50 V CB 1.609 33.498 31.823 0.111 0.000 1.057 50 V HN 0.815 nan 8.190 nan 0.000 0.436 51 T N 3.418 118.058 114.554 0.144 0.000 2.863 51 T HA 0.898 5.248 4.350 0.000 0.000 0.285 51 T C -0.962 173.849 174.700 0.186 0.000 1.009 51 T CA -0.142 62.009 62.100 0.086 0.000 0.989 51 T CB 1.270 70.147 68.868 0.016 0.000 1.004 51 T HN 1.300 nan 8.240 nan 0.000 0.455 52 F N 0.022 119.965 119.950 -0.012 0.000 2.650 52 F HA 0.726 5.253 4.527 -0.000 0.000 0.310 52 F C -0.001 175.789 175.800 -0.018 0.000 1.112 52 F CA -1.397 56.592 58.000 -0.018 0.000 0.986 52 F CB 1.076 40.059 39.000 -0.028 0.000 1.285 52 F HN 0.579 nan 8.300 nan 0.000 0.440 53 K N 0.502 120.951 120.400 0.082 0.000 1.844 53 K HA -0.234 4.087 4.320 0.000 0.000 0.160 53 K C -0.101 176.442 176.600 -0.094 0.000 1.448 53 K CA 1.640 57.932 56.287 0.008 0.000 0.446 53 K CB -0.766 31.776 32.500 0.071 0.000 0.635 53 K HN 0.958 nan 8.250 nan 0.000 0.848 54 Q N 2.893 122.619 119.800 -0.124 0.000 3.025 54 Q HA -0.049 4.291 4.340 0.000 0.000 0.251 54 Q C -0.133 175.762 176.000 -0.176 0.000 1.348 54 Q CA 1.116 56.843 55.803 -0.125 0.000 0.906 54 Q CB -0.804 27.871 28.738 -0.105 0.000 1.764 54 Q HN 0.651 nan 8.270 nan 0.000 0.535 55 N N 1.220 119.822 118.700 -0.163 0.000 2.696 55 N HA -0.181 4.559 4.740 0.000 0.000 0.249 55 N C -0.803 174.559 175.510 -0.247 0.000 1.090 55 N CA 0.094 53.048 53.050 -0.159 0.000 0.716 55 N CB 0.083 38.508 38.487 -0.103 0.000 1.020 55 N HN 0.390 nan 8.380 nan 0.000 0.548 56 R N 1.009 121.237 120.500 -0.455 0.000 2.490 56 R HA 0.225 4.565 4.340 0.000 0.000 0.280 56 R C 0.176 176.129 176.300 -0.577 0.000 1.077 56 R CA 0.130 55.833 56.100 -0.661 0.000 1.065 56 R CB 0.815 30.350 30.300 -1.276 0.000 1.003 56 R HN 0.136 nan 8.270 nan 0.000 0.470 57 K N 0.984 121.232 120.400 -0.253 0.000 2.207 57 K HA 0.722 5.043 4.320 0.000 0.000 0.255 57 K C -0.579 176.116 176.600 0.158 0.000 0.941 57 K CA -0.760 55.516 56.287 -0.019 0.000 0.825 57 K CB 2.471 34.983 32.500 0.020 0.000 1.119 57 K HN 0.705 nan 8.250 nan 0.000 0.430 58 A N 2.262 125.225 122.820 0.238 0.000 2.594 58 A HA 0.751 5.072 4.320 0.000 0.000 0.291 58 A C -1.534 176.139 177.584 0.147 0.000 1.105 58 A CA -0.762 51.412 52.037 0.228 0.000 0.694 58 A CB 1.203 20.384 19.000 0.300 0.000 1.291 58 A HN 0.521 nan 8.150 nan 0.000 0.410 59 L N 1.457 122.745 121.223 0.109 0.000 2.333 59 L HA 0.578 4.918 4.340 0.000 0.000 0.280 59 L C -0.823 176.058 176.870 0.018 0.000 1.004 59 L CA -0.254 54.661 54.840 0.126 0.000 0.820 59 L CB 1.565 43.749 42.059 0.208 0.000 1.247 59 L HN 0.600 nan 8.230 nan 0.000 0.416 60 I N 3.463 124.021 120.570 -0.020 0.000 2.525 60 I HA 0.581 4.751 4.170 0.000 0.000 0.301 60 I C -0.910 175.104 176.117 -0.172 0.000 0.992 60 I CA -0.706 60.480 61.300 -0.191 0.000 1.162 60 I CB 1.757 39.670 38.000 -0.146 0.000 1.332 60 I HN 0.442 nan 8.210 nan 0.000 0.458 61 F N 2.125 121.854 119.950 -0.367 0.000 2.690 61 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 61 F C 0.214 175.901 175.800 -0.189 0.000 1.111 61 F CA -0.420 57.376 58.000 -0.341 0.000 1.003 61 F CB 0.269 38.819 39.000 -0.751 0.000 1.283 61 F HN 0.750 nan 8.300 nan 0.000 0.442 62 G N 1.506 110.303 108.800 -0.006 0.000 2.634 62 G HA2 0.025 3.985 3.960 0.000 0.000 0.309 62 G HA3 0.025 3.985 3.960 0.000 0.000 0.309 62 G C 0.504 175.306 174.900 -0.163 0.000 1.265 62 G CA 1.054 46.132 45.100 -0.036 0.000 0.998 62 G HN 2.163 nan 8.290 nan 0.000 0.551 63 A N -0.266 122.447 122.820 -0.179 0.000 2.713 63 A HA 0.657 4.977 4.320 0.000 0.000 0.296 63 A C 0.638 178.062 177.584 -0.266 0.000 1.255 63 A CA 0.976 52.902 52.037 -0.185 0.000 0.955 63 A CB 0.214 19.152 19.000 -0.103 0.000 1.149 63 A HN 0.627 nan 8.150 nan 0.000 0.538 64 Q N -0.146 119.349 119.800 -0.508 0.000 2.683 64 Q HA 0.679 5.019 4.340 0.000 0.000 0.302 64 Q C -0.962 174.518 176.000 -0.866 0.000 1.042 64 Q CA -1.008 54.442 55.803 -0.588 0.000 0.773 64 Q CB 2.119 30.534 28.738 -0.538 0.000 1.508 64 Q HN 0.484 nan 8.270 nan 0.000 0.459 65 K N -0.859 119.203 120.400 -0.562 0.000 2.607 65 K HA 0.552 4.872 4.320 0.000 0.000 0.287 65 K C -1.566 175.026 176.600 -0.014 0.000 0.996 65 K CA -0.811 55.252 56.287 -0.373 0.000 0.876 65 K CB 1.150 33.493 32.500 -0.263 0.000 1.496 65 K HN 0.325 nan 8.250 nan 0.000 0.415 66 I N 2.482 123.102 120.570 0.083 0.000 2.410 66 I HA 0.284 4.454 4.170 0.000 0.000 0.286 66 I C -0.883 175.291 176.117 0.095 0.000 1.009 66 I CA -0.808 60.576 61.300 0.139 0.000 1.111 66 I CB 1.186 39.278 38.000 0.153 0.000 1.262 66 I HN 0.630 nan 8.210 nan 0.000 0.443 67 N N 6.715 125.473 118.700 0.095 0.000 2.529 67 N HA 0.499 5.239 4.740 0.000 0.000 0.278 67 N C -0.545 175.031 175.510 0.110 0.000 1.146 67 N CA -0.272 52.857 53.050 0.133 0.000 0.980 67 N CB 1.880 40.450 38.487 0.138 0.000 1.124 67 N HN 0.434 nan 8.380 nan 0.000 0.458 68 L N 2.371 123.702 121.223 0.179 0.000 2.322 68 L HA 0.366 4.706 4.340 0.000 0.000 0.281 68 L C -0.627 176.452 176.870 0.348 0.000 1.014 68 L CA -0.741 54.207 54.840 0.179 0.000 0.815 68 L CB 1.093 43.234 42.059 0.135 0.000 1.247 68 L HN 0.360 nan 8.230 nan 0.000 0.421 69 H N 1.811 120.908 119.070 0.045 0.000 2.589 69 H HA 0.384 4.940 4.556 0.000 0.000 0.335 69 H C -0.559 174.786 175.328 0.030 0.000 1.019 69 H CA -0.506 55.559 56.048 0.030 0.000 1.213 69 H CB 1.871 31.654 29.762 0.035 0.000 1.472 69 H HN 0.529 nan 8.280 nan 0.000 0.508 77 P HA 0.392 nan 4.420 nan 0.000 0.274 77 P C -1.291 176.066 177.300 0.095 0.000 1.246 77 P CA -0.258 62.883 63.100 0.068 0.000 0.795 77 P CB 0.896 32.629 31.700 0.054 0.000 1.006 78 K N -1.310 119.138 120.400 0.080 0.000 2.428 78 K HA 0.714 5.034 4.320 0.000 0.000 0.279 78 K C -0.791 175.840 176.600 0.052 0.000 1.041 78 K CA -1.202 55.136 56.287 0.084 0.000 0.887 78 K CB 0.763 33.337 32.500 0.124 0.000 1.535 78 K HN 0.426 nan 8.250 nan 0.000 0.417 79 A N 0.748 123.592 122.820 0.039 0.000 2.507 79 A HA 0.118 4.438 4.320 0.000 0.000 0.235 79 A C 1.285 178.886 177.584 0.029 0.000 1.070 79 A CA 0.381 52.434 52.037 0.027 0.000 0.768 79 A CB -0.032 18.980 19.000 0.019 0.000 1.011 79 A HN 0.873 nan 8.150 nan 0.000 0.502 80 S N 1.554 117.267 115.700 0.022 0.000 2.419 80 S HA -0.104 4.366 4.470 0.000 0.000 0.233 80 S C 0.850 175.463 174.600 0.021 0.000 1.016 80 S CA 1.333 59.546 58.200 0.021 0.000 0.974 80 S CB -0.148 63.061 63.200 0.016 0.000 0.786 80 S HN 0.675 nan 8.310 nan 0.000 0.492 81 R N 1.687 122.200 120.500 0.021 0.000 2.629 81 R HA 0.388 4.728 4.340 0.000 0.000 0.277 81 R C -3.181 173.133 176.300 0.024 0.000 1.637 81 R CA -1.643 54.469 56.100 0.021 0.000 1.663 81 R CB 1.065 31.374 30.300 0.016 0.000 1.228 81 R HN 0.271 nan 8.270 nan 0.000 0.632 82 P HA 0.004 nan 4.420 nan 0.000 0.262 82 P C -0.792 176.528 177.300 0.033 0.000 1.199 82 P CA 0.485 63.608 63.100 0.037 0.000 0.763 82 P CB 0.915 32.648 31.700 0.055 0.000 0.790 83 T N 5.194 119.766 114.554 0.030 0.000 2.949 83 T HA 0.368 4.718 4.350 0.000 0.000 0.300 83 T C -2.697 172.021 174.700 0.029 0.000 0.988 83 T CA -1.571 60.545 62.100 0.027 0.000 0.993 83 T CB 1.329 70.209 68.868 0.020 0.000 0.984 83 T HN 0.069 nan 8.240 nan 0.000 0.442 84 P HA 0.349 nan 4.420 nan 0.000 0.271 84 P C 1.041 178.356 177.300 0.024 0.000 1.216 84 P CA 0.746 63.865 63.100 0.032 0.000 0.771 84 P CB 0.468 32.186 31.700 0.029 0.000 0.864 85 G N 2.241 111.058 108.800 0.028 0.000 2.143 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 85 G C 0.795 175.708 174.900 0.021 0.000 0.981 85 G CA 0.489 45.600 45.100 0.019 0.000 0.665 85 G HN 0.615 nan 8.290 nan 0.000 0.528 86 S N -1.175 114.541 115.700 0.027 0.000 2.556 86 S HA 0.709 5.179 4.470 0.000 0.000 0.216 86 S C 1.109 175.726 174.600 0.028 0.000 0.970 86 S CA 1.040 59.254 58.200 0.023 0.000 0.912 86 S CB 0.700 63.911 63.200 0.020 0.000 0.790 86 S HN 1.803 nan 8.310 nan 0.000 0.504 87 A N 1.401 124.247 122.820 0.043 0.000 2.304 87 A HA 0.621 4.941 4.320 0.000 0.000 0.301 87 A C -0.418 177.196 177.584 0.051 0.000 1.132 87 A CA -0.469 51.598 52.037 0.050 0.000 0.819 87 A CB 0.590 19.637 19.000 0.078 0.000 1.094 87 A HN 0.287 nan 8.150 nan 0.000 0.492 88 D N 2.218 122.639 120.400 0.036 0.000 2.358 88 D HA 0.480 5.120 4.640 0.000 0.000 0.253 88 D C -1.252 175.047 176.300 -0.001 0.000 1.288 88 D CA -0.010 54.012 54.000 0.036 0.000 0.950 88 D CB 0.386 41.203 40.800 0.029 0.000 1.197 88 D HN 0.431 nan 8.370 nan 0.000 0.550 89 L N 1.468 122.673 121.223 -0.030 0.000 2.341 89 L HA 0.638 4.978 4.340 0.000 0.000 0.267 89 L C -0.240 176.447 176.870 -0.305 0.000 1.009 89 L CA -1.109 53.610 54.840 -0.202 0.000 0.819 89 L CB 2.410 44.280 42.059 -0.315 0.000 1.323 89 L HN 0.336 nan 8.230 nan 0.000 0.425 90 C N 2.175 121.223 119.300 -0.420 0.000 2.369 90 C HA 0.736 5.196 4.460 0.000 0.000 0.322 90 C C -0.752 173.972 174.990 -0.444 0.000 1.258 90 C CA -0.560 58.255 59.018 -0.337 0.000 1.487 90 C CB 0.037 27.679 27.740 -0.164 0.000 2.165 90 C HN 0.573 nan 8.230 nan 0.000 0.483 91 F N 6.143 126.099 119.950 0.011 0.000 2.508 91 F HA 0.646 5.173 4.527 0.000 0.000 0.325 91 F C 0.343 176.159 175.800 0.026 0.000 1.090 91 F CA -1.074 56.942 58.000 0.026 0.000 0.945 91 F CB 1.062 40.068 39.000 0.009 0.000 1.156 91 F HN 0.272 nan 8.300 nan 0.000 0.463 92 I N 1.738 122.467 120.570 0.265 0.000 2.353 92 I HA 0.273 4.443 4.170 0.000 0.000 0.293 92 I C 0.306 176.530 176.117 0.178 0.000 0.992 92 I CA -0.117 61.303 61.300 0.200 0.000 1.268 92 I CB 1.264 39.414 38.000 0.250 0.000 1.387 92 I HN 0.531 nan 8.210 nan 0.000 0.478 93 T N 3.071 117.699 114.554 0.123 0.000 2.912 93 T HA 0.371 4.721 4.350 0.000 0.000 0.288 93 T C 0.837 175.588 174.700 0.085 0.000 1.030 93 T CA -0.411 61.744 62.100 0.092 0.000 1.020 93 T CB 1.115 70.012 68.868 0.048 0.000 1.056 93 T HN 0.683 nan 8.240 nan 0.000 0.480 94 S N 1.570 117.313 115.700 0.071 0.000 2.524 94 S HA 0.188 4.658 4.470 0.000 0.000 0.215 94 S C 0.734 175.359 174.600 0.041 0.000 0.986 94 S CA -0.390 57.846 58.200 0.061 0.000 0.911 94 S CB -0.106 63.128 63.200 0.056 0.000 0.805 94 S HN 0.683 nan 8.310 nan 0.000 0.501 95 T N 5.037 119.610 114.554 0.032 0.000 2.884 95 T HA 0.328 4.678 4.350 0.000 0.000 0.298 95 T C -2.734 171.974 174.700 0.013 0.000 0.998 95 T CA -0.957 61.152 62.100 0.016 0.000 1.124 95 T CB 0.671 69.541 68.868 0.004 0.000 0.931 95 T HN 0.081 nan 8.240 nan 0.000 0.531 96 P HA 0.035 nan 4.420 nan 0.000 0.260 96 P C 0.895 178.194 177.300 -0.001 0.000 1.185 96 P CA -0.127 62.977 63.100 0.007 0.000 0.763 96 P CB 0.254 31.956 31.700 0.005 0.000 0.776 97 I N 4.411 124.979 120.570 -0.003 0.000 2.248 97 I HA -0.316 3.854 4.170 0.000 0.000 0.248 97 I C 1.498 177.606 176.117 -0.015 0.000 1.107 97 I CA 1.862 63.154 61.300 -0.013 0.000 1.373 97 I CB -0.376 37.612 38.000 -0.020 0.000 1.055 97 I HN 0.303 nan 8.210 nan 0.000 0.418 98 N N 0.544 119.238 118.700 -0.009 0.000 2.331 98 N HA -0.131 4.609 4.740 0.000 0.000 0.180 98 N C 1.430 176.933 175.510 -0.011 0.000 1.019 98 N CA 1.241 54.286 53.050 -0.009 0.000 0.881 98 N CB -0.410 38.075 38.487 -0.005 0.000 0.972 98 N HN 0.416 nan 8.380 nan 0.000 0.435 99 D N 0.141 120.535 120.400 -0.011 0.000 2.149 99 D HA -0.041 4.599 4.640 0.000 0.000 0.201 99 D C 2.022 178.309 176.300 -0.022 0.000 0.972 99 D CA 0.412 54.404 54.000 -0.014 0.000 0.835 99 D CB -0.131 40.662 40.800 -0.011 0.000 0.966 99 D HN 0.004 nan 8.370 nan 0.000 0.476 100 V N 0.740 120.639 119.914 -0.025 0.000 2.343 100 V HA -0.207 3.914 4.120 0.000 0.000 0.247 100 V C 2.673 178.745 176.094 -0.036 0.000 1.051 100 V CA 0.996 63.274 62.300 -0.036 0.000 1.036 100 V CB -0.509 31.292 31.823 -0.037 0.000 0.654 100 V HN 0.056 nan 8.190 nan 0.000 0.451 101 V N -0.272 119.627 119.914 -0.026 0.000 2.287 101 V HA -0.295 3.825 4.120 0.000 0.000 0.248 101 V C 2.682 178.764 176.094 -0.020 0.000 1.053 101 V CA 2.499 64.788 62.300 -0.019 0.000 1.027 101 V CB -0.791 31.025 31.823 -0.011 0.000 0.646 101 V HN 0.619 nan 8.190 nan 0.000 0.447 102 S N -0.770 114.918 115.700 -0.019 0.000 2.368 102 S HA -0.236 4.234 4.470 0.000 0.000 0.225 102 S C 1.972 176.555 174.600 -0.027 0.000 1.030 102 S CA 1.887 60.076 58.200 -0.019 0.000 0.999 102 S CB -0.280 62.911 63.200 -0.016 0.000 0.844 102 S HN 0.720 nan 8.310 nan 0.000 0.459 103 E N 0.384 120.562 120.200 -0.036 0.000 2.085 103 E HA -0.138 4.212 4.350 0.000 0.000 0.194 103 E C 2.064 178.629 176.600 -0.059 0.000 0.994 103 E CA 1.508 57.878 56.400 -0.050 0.000 0.801 103 E CB -0.294 29.367 29.700 -0.064 0.000 0.743 103 E HN 0.573 nan 8.360 nan 0.000 0.453 104 I N 1.001 121.537 120.570 -0.057 0.000 2.179 104 I HA -0.297 3.873 4.170 0.000 0.000 0.242 104 I C 2.408 178.507 176.117 -0.030 0.000 1.088 104 I CA 1.041 62.310 61.300 -0.053 0.000 1.357 104 I CB -0.207 37.771 38.000 -0.037 0.000 1.051 104 I HN 0.116 nan 8.210 nan 0.000 0.409 105 L N -0.067 121.143 121.223 -0.021 0.000 2.046 105 L HA -0.247 4.093 4.340 0.000 0.000 0.208 105 L C 2.585 179.446 176.870 -0.015 0.000 1.077 105 L CA 1.468 56.300 54.840 -0.012 0.000 0.747 105 L CB -0.594 41.460 42.059 -0.009 0.000 0.896 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 Q N -0.410 119.377 119.800 -0.022 0.000 2.291 106 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 106 Q C 2.067 178.052 176.000 -0.026 0.000 0.976 106 Q CA 1.213 57.002 55.803 -0.022 0.000 0.875 106 Q CB -0.125 28.598 28.738 -0.025 0.000 0.927 106 Q HN 0.535 nan 8.270 nan 0.000 0.450 107 A N 0.005 122.804 122.820 -0.035 0.000 2.238 107 A HA 0.288 4.608 4.320 0.000 0.000 0.208 107 A C 1.444 179.018 177.584 -0.017 0.000 1.177 107 A CA 0.672 52.685 52.037 -0.039 0.000 0.804 107 A CB -0.262 18.695 19.000 -0.072 0.000 0.823 107 A HN 0.424 nan 8.150 nan 0.000 0.482 108 G N -0.716 108.079 108.800 -0.009 0.000 2.147 108 G HA2 -0.230 3.731 3.960 0.000 0.000 0.244 108 G HA3 -0.230 3.731 3.960 0.000 0.000 0.244 108 G C 0.050 174.958 174.900 0.013 0.000 1.005 108 G CA 0.393 45.493 45.100 0.002 0.000 0.713 108 G HN 0.483 nan 8.290 nan 0.000 0.515 109 I N 1.390 121.970 120.570 0.017 0.000 2.396 109 I HA 0.317 4.487 4.170 0.000 0.000 0.292 109 I C 0.764 176.899 176.117 0.030 0.000 0.999 109 I CA -0.536 60.788 61.300 0.041 0.000 1.310 109 I CB 1.576 39.616 38.000 0.066 0.000 1.404 109 I HN 0.080 nan 8.210 nan 0.000 0.496 110 S N 6.437 122.155 115.700 0.030 0.000 2.548 110 S HA 0.401 4.871 4.470 0.000 0.000 0.277 110 S C -0.039 174.582 174.600 0.035 0.000 1.315 110 S CA -0.417 57.797 58.200 0.024 0.000 1.050 110 S CB 0.560 63.769 63.200 0.014 0.000 0.918 110 S HN 0.321 nan 8.310 nan 0.000 0.497 111 I N 3.530 124.120 120.570 0.033 0.000 2.312 111 I HA 0.111 4.281 4.170 0.000 0.000 0.291 111 I C 1.051 177.199 176.117 0.051 0.000 1.031 111 I CA -0.343 60.987 61.300 0.050 0.000 1.293 111 I CB 1.257 39.282 38.000 0.043 0.000 1.403 111 I HN 0.466 nan 8.210 nan 0.000 0.484 112 V N 4.868 124.826 119.914 0.073 0.000 2.379 112 V HA -0.072 4.048 4.120 0.000 0.000 0.245 112 V C 0.764 176.877 176.094 0.031 0.000 1.044 112 V CA 1.448 63.773 62.300 0.042 0.000 1.036 112 V CB -0.447 31.401 31.823 0.041 0.000 0.664 112 V HN 0.832 nan 8.190 nan 0.000 0.453 113 E N -2.443 117.820 120.200 0.105 0.000 2.388 113 E HA 0.490 4.840 4.350 0.000 0.000 0.280 113 E C -0.488 176.245 176.600 0.222 0.000 1.019 113 E CA 0.171 56.635 56.400 0.105 0.000 0.806 113 E CB 1.937 31.621 29.700 -0.027 0.000 1.246 113 E HN 0.400 nan 8.360 nan 0.000 0.443 114 G N 2.125 111.013 108.800 0.147 0.000 2.541 114 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 114 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 114 G C -2.725 172.210 174.900 0.058 0.000 1.286 114 G CA -0.556 44.615 45.100 0.119 0.000 0.894 114 G HN 0.471 nan 8.290 nan 0.000 0.575 115 P HA 0.497 nan 4.420 nan 0.000 0.271 115 P C -0.021 177.298 177.300 0.032 0.000 1.216 115 P CA 0.316 63.428 63.100 0.020 0.000 0.771 115 P CB 1.230 32.931 31.700 0.000 0.000 0.864 116 V N -0.572 119.364 119.914 0.038 0.000 2.971 116 V HA 0.480 4.600 4.120 0.000 0.000 0.309 116 V C -0.453 175.654 176.094 0.023 0.000 1.130 116 V CA -1.327 61.001 62.300 0.047 0.000 0.964 116 V CB 1.888 33.769 31.823 0.097 0.000 1.029 116 V HN 0.301 nan 8.190 nan 0.000 0.427 117 E N 3.398 123.606 120.200 0.014 0.000 2.360 117 E HA 0.616 4.966 4.350 0.000 0.000 0.269 117 E C -0.199 176.404 176.600 0.005 0.000 1.022 117 E CA -0.157 56.240 56.400 -0.005 0.000 0.887 117 E CB 0.626 30.324 29.700 -0.003 0.000 0.990 117 E HN 0.540 nan 8.360 nan 0.000 0.426 118 R N 0.528 121.015 120.500 -0.022 0.000 2.831 118 R HA 0.456 4.796 4.340 0.000 0.000 0.266 118 R C -0.842 175.433 176.300 -0.041 0.000 1.051 118 R CA -0.817 55.277 56.100 -0.010 0.000 0.943 118 R CB 1.480 31.784 30.300 0.007 0.000 1.228 118 R HN 0.691 nan 8.270 nan 0.000 0.467 119 T N -1.103 113.438 114.554 -0.022 0.000 2.733 119 T HA 0.567 4.917 4.350 0.000 0.000 0.294 119 T C 0.599 175.275 174.700 -0.040 0.000 0.956 119 T CA -0.631 61.456 62.100 -0.022 0.000 0.987 119 T CB 1.424 70.296 68.868 0.006 0.000 0.920 119 T HN 0.593 nan 8.240 nan 0.000 0.470 120 G N 1.173 109.932 108.800 -0.070 0.000 2.535 120 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 120 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 120 G C 1.102 176.062 174.900 0.100 0.000 1.237 120 G CA -0.634 44.431 45.100 -0.058 0.000 0.986 120 G HN 0.980 nan 8.290 nan 0.000 0.494 121 A N -1.036 121.886 122.820 0.170 0.000 2.019 121 A HA 0.065 4.385 4.320 0.000 0.000 0.219 121 A C 2.030 179.701 177.584 0.144 0.000 1.164 121 A CA 2.503 54.622 52.037 0.137 0.000 0.644 121 A CB -0.430 18.643 19.000 0.121 0.000 0.805 121 A HN 1.196 nan 8.150 nan 0.000 0.449 122 T N -5.537 109.163 114.554 0.244 0.000 3.209 122 T HA 0.538 4.888 4.350 0.000 0.000 0.295 122 T C 0.390 175.218 174.700 0.213 0.000 0.977 122 T CA 0.716 62.902 62.100 0.143 0.000 0.922 122 T CB 0.296 69.156 68.868 -0.013 0.000 1.152 122 T HN 1.527 nan 8.240 nan 0.000 0.527 123 G N 0.704 109.701 108.800 0.327 0.000 2.327 123 G HA2 0.345 4.305 3.960 0.000 0.000 0.291 123 G HA3 0.345 4.305 3.960 0.000 0.000 0.291 123 G C -1.930 173.060 174.900 0.150 0.000 1.290 123 G CA -0.845 44.408 45.100 0.255 0.000 0.857 123 G HN 0.379 nan 8.290 nan 0.000 0.520 124 E N -0.324 119.925 120.200 0.082 0.000 2.354 124 E HA 0.532 4.882 4.350 0.000 0.000 0.269 124 E C 0.251 176.756 176.600 -0.158 0.000 1.036 124 E CA -0.504 55.880 56.400 -0.026 0.000 0.876 124 E CB 0.582 30.284 29.700 0.003 0.000 1.009 124 E HN 0.678 nan 8.360 nan 0.000 0.416 125 I N 0.273 120.700 120.570 -0.239 0.000 3.074 125 I HA 0.510 4.681 4.170 0.000 0.000 0.310 125 I C -1.178 174.834 176.117 -0.175 0.000 1.153 125 I CA -1.442 59.656 61.300 -0.336 0.000 0.993 125 I CB 1.936 39.611 38.000 -0.543 0.000 1.237 125 I HN 0.479 nan 8.210 nan 0.000 0.443 126 M N 3.175 122.688 119.600 -0.146 0.000 2.149 126 M HA 0.525 5.005 4.480 0.000 0.000 0.342 126 M C -1.151 175.076 176.300 -0.123 0.000 1.068 126 M CA 0.182 55.427 55.300 -0.092 0.000 0.991 126 M CB 1.316 33.883 32.600 -0.056 0.000 1.596 126 M HN 0.687 nan 8.290 nan 0.000 0.439 127 S N 4.884 120.505 115.700 -0.131 0.000 2.532 127 S HA 0.751 5.222 4.470 0.000 0.000 0.301 127 S C -1.279 173.192 174.600 -0.214 0.000 1.083 127 S CA -0.762 57.295 58.200 -0.238 0.000 1.025 127 S CB 1.663 64.624 63.200 -0.399 0.000 1.056 127 S HN 0.751 nan 8.310 nan 0.000 0.494 128 I N 2.485 122.891 120.570 -0.273 0.000 2.498 128 I HA 0.482 4.652 4.170 0.000 0.000 0.290 128 I C -1.952 174.034 176.117 -0.218 0.000 1.032 128 I CA -0.993 60.227 61.300 -0.132 0.000 1.073 128 I CB 1.336 39.303 38.000 -0.056 0.000 1.251 128 I HN 0.667 nan 8.210 nan 0.000 0.426 129 Y N 7.326 127.633 120.300 0.011 0.000 2.377 129 Y HA 0.650 5.200 4.550 0.000 0.000 0.339 129 Y C 0.558 176.473 175.900 0.025 0.000 1.011 129 Y CA -0.553 57.559 58.100 0.020 0.000 1.093 129 Y CB 1.648 40.113 38.460 0.009 0.000 1.201 129 Y HN 0.472 nan 8.280 nan 0.000 0.455 130 I N -1.015 119.672 120.570 0.195 0.000 3.354 130 I HA 0.766 4.936 4.170 0.000 0.000 0.316 130 I C -1.323 174.861 176.117 0.112 0.000 1.182 130 I CA -1.577 59.804 61.300 0.135 0.000 0.942 130 I CB 2.811 40.892 38.000 0.135 0.000 1.299 130 I HN 0.427 nan 8.210 nan 0.000 0.473 131 R N 1.079 121.601 120.500 0.036 0.000 2.740 131 R HA 0.414 4.754 4.340 0.000 0.000 0.282 131 R C -1.375 174.730 176.300 -0.325 0.000 0.969 131 R CA -0.806 55.255 56.100 -0.065 0.000 0.918 131 R CB 1.873 32.133 30.300 -0.066 0.000 1.175 131 R HN 0.805 nan 8.270 nan 0.000 0.464 132 D N 1.649 121.762 120.400 -0.477 0.000 2.478 132 D HA 0.177 4.817 4.640 0.000 0.000 0.269 132 D C -1.782 174.111 176.300 -0.678 0.000 1.232 132 D CA -1.982 51.330 54.000 -1.146 0.000 1.059 132 D CB 0.134 40.486 40.800 -0.747 0.000 1.104 132 D HN 0.082 nan 8.370 nan 0.000 0.566 133 P HA -0.095 nan 4.420 nan 0.000 0.218 133 P C 0.371 177.584 177.300 -0.146 0.000 1.146 133 P CA 1.224 64.158 63.100 -0.276 0.000 0.813 133 P CB 0.144 31.747 31.700 -0.161 0.000 0.778 134 D N -2.512 117.821 120.400 -0.112 0.000 2.339 134 D HA 0.112 4.752 4.640 0.000 0.000 0.217 134 D C 1.421 177.694 176.300 -0.045 0.000 1.050 134 D CA 0.884 54.857 54.000 -0.045 0.000 0.856 134 D CB 0.278 41.080 40.800 0.004 0.000 0.922 134 D HN 0.165 nan 8.370 nan 0.000 0.518 135 G N 1.576 110.329 108.800 -0.079 0.000 2.176 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 135 G C 0.092 174.977 174.900 -0.025 0.000 0.986 135 G CA -0.419 44.649 45.100 -0.053 0.000 0.643 135 G HN 0.293 nan 8.290 nan 0.000 0.522 136 N N 0.021 118.715 118.700 -0.010 0.000 2.454 136 N HA 0.395 5.136 4.740 0.000 0.000 0.254 136 N C 0.003 175.544 175.510 0.051 0.000 1.228 136 N CA -0.271 52.804 53.050 0.043 0.000 0.900 136 N CB 0.897 39.446 38.487 0.104 0.000 1.089 136 N HN 0.267 nan 8.380 nan 0.000 0.449 137 L N 3.972 125.238 121.223 0.073 0.000 2.281 137 L HA 0.353 4.694 4.340 0.000 0.000 0.285 137 L C -1.069 175.892 176.870 0.152 0.000 1.074 137 L CA -0.048 54.855 54.840 0.106 0.000 0.817 137 L CB 0.334 42.452 42.059 0.098 0.000 1.168 137 L HN 0.460 nan 8.230 nan 0.000 0.434 138 I N 5.130 125.811 120.570 0.185 0.000 2.382 138 I HA 0.328 4.498 4.170 0.000 0.000 0.286 138 I C -0.088 176.113 176.117 0.138 0.000 1.002 138 I CA -0.321 61.106 61.300 0.213 0.000 1.135 138 I CB 1.409 39.592 38.000 0.304 0.000 1.288 138 I HN 0.667 nan 8.210 nan 0.000 0.448 139 E N 7.454 127.668 120.200 0.023 0.000 2.109 139 E HA 0.496 4.847 4.350 0.000 0.000 0.278 139 E C -1.125 175.405 176.600 -0.117 0.000 0.954 139 E CA -0.505 55.752 56.400 -0.239 0.000 0.779 139 E CB 1.127 30.621 29.700 -0.344 0.000 1.093 139 E HN 0.489 nan 8.360 nan 0.000 0.401 140 I N 3.587 124.085 120.570 -0.120 0.000 2.339 140 I HA 0.272 4.442 4.170 0.000 0.000 0.290 140 I C -0.392 175.666 176.117 -0.099 0.000 0.994 140 I CA -0.361 60.926 61.300 -0.021 0.000 1.191 140 I CB 1.729 39.724 38.000 -0.008 0.000 1.343 140 I HN 0.396 nan 8.210 nan 0.000 0.458 141 S N 5.155 120.817 115.700 -0.062 0.000 2.595 141 S HA 0.515 4.985 4.470 0.000 0.000 0.281 141 S C -1.003 173.563 174.600 -0.056 0.000 1.117 141 S CA -0.807 57.329 58.200 -0.107 0.000 0.873 141 S CB 2.398 65.488 63.200 -0.184 0.000 1.108 141 S HN 0.626 nan 8.310 nan 0.000 0.477 142 Q N 0.668 120.421 119.800 -0.078 0.000 2.365 142 Q HA 0.529 4.869 4.340 0.000 0.000 0.269 142 Q C -1.622 174.340 176.000 -0.063 0.000 1.061 142 Q CA -0.605 55.192 55.803 -0.010 0.000 0.816 142 Q CB 1.194 29.939 28.738 0.011 0.000 1.325 142 Q HN 0.704 nan 8.270 nan 0.000 0.446 143 Y N 0.000 120.306 120.300 0.009 0.000 2.660 143 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 143 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 143 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758