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 2w4t_1_Y DATA FIRST_RESID 15 DATA SEQUENCE KQIQEMKEAF SMIDVDRDGF VSKEDIKAIS EQLGRAPDDK ELTAMLKEAP DATA SEQUENCE GPLNFTMFLS IFSDKLSGTD SEETIRNAFA MFDEQETKKL NIEYIKDLLE DATA SEQUENCE NMGDNFNKDE MRMTFKEAPV EGGKFDYVKF TAMIKG 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.623 176.600 0.039 0.000 0.988 15 K CA 0.000 56.304 56.287 0.028 0.000 0.838 15 K CB 0.000 32.512 32.500 0.020 0.000 1.064 16 Q N 1.896 121.730 119.800 0.056 0.000 2.187 16 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 16 Q C 1.847 177.891 176.000 0.072 0.000 0.957 16 Q CA 1.351 57.197 55.803 0.071 0.000 0.857 16 Q CB -0.267 28.535 28.738 0.106 0.000 0.929 16 Q HN 0.574 nan 8.270 nan 0.000 0.453 17 I N -0.874 119.751 120.570 0.092 0.000 2.235 17 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 17 I C 2.353 178.537 176.117 0.113 0.000 1.085 17 I CA 1.438 62.823 61.300 0.142 0.000 1.378 17 I CB -1.157 36.926 38.000 0.138 0.000 1.076 17 I HN 0.089 nan 8.210 nan 0.000 0.415 18 Q N 1.261 121.091 119.800 0.050 0.000 2.156 18 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 18 Q C 2.093 178.101 176.000 0.013 0.000 0.995 18 Q CA 2.319 58.127 55.803 0.009 0.000 0.877 18 Q CB -0.105 28.633 28.738 0.001 0.000 0.920 18 Q HN 0.635 nan 8.270 nan 0.000 0.416 19 E N -0.351 119.867 120.200 0.029 0.000 2.028 19 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 19 E C 2.180 178.812 176.600 0.053 0.000 0.984 19 E CA 0.809 57.222 56.400 0.022 0.000 0.800 19 E CB -0.329 29.377 29.700 0.011 0.000 0.758 19 E HN 0.382 nan 8.360 nan 0.000 0.448 20 M N 1.028 120.684 119.600 0.093 0.000 2.113 20 M HA -0.252 4.228 4.480 -0.000 0.000 0.255 20 M C 2.314 178.831 176.300 0.362 0.000 1.073 20 M CA 1.681 57.107 55.300 0.210 0.000 1.091 20 M CB -1.195 31.577 32.600 0.287 0.000 1.309 20 M HN 0.037 nan 8.290 nan 0.000 0.407 21 K N 0.440 121.019 120.400 0.299 0.000 1.969 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 21 K C 1.887 178.490 176.600 0.005 0.000 1.048 21 K CA 1.585 57.835 56.287 -0.061 0.000 0.948 21 K CB -0.104 32.130 32.500 -0.443 0.000 0.726 21 K HN 0.176 nan 8.250 nan 0.000 0.442 22 E N 0.271 120.452 120.200 -0.032 0.000 2.208 22 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 22 E C 1.825 178.414 176.600 -0.018 0.000 1.014 22 E CA 1.404 57.785 56.400 -0.031 0.000 0.819 22 E CB -0.308 29.375 29.700 -0.029 0.000 0.735 22 E HN 0.494 nan 8.360 nan 0.000 0.469 23 A N 0.975 123.802 122.820 0.012 0.000 1.832 23 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 23 A C 2.075 179.620 177.584 -0.065 0.000 1.204 23 A CA 1.145 53.176 52.037 -0.010 0.000 0.606 23 A CB -1.080 17.937 19.000 0.029 0.000 0.849 23 A HN 0.278 nan 8.150 nan 0.000 0.445 24 F N 1.828 121.632 119.950 -0.244 0.000 2.176 24 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 24 F C 2.433 178.103 175.800 -0.215 0.000 1.071 24 F CA 1.868 59.644 58.000 -0.373 0.000 1.289 24 F CB -0.233 38.585 39.000 -0.303 0.000 1.028 24 F HN 0.207 nan 8.300 nan 0.000 0.494 25 S N 0.366 116.017 115.700 -0.082 0.000 2.345 25 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 25 S C 1.984 176.456 174.600 -0.214 0.000 1.031 25 S CA 1.630 59.747 58.200 -0.139 0.000 0.996 25 S CB -0.318 62.842 63.200 -0.066 0.000 0.882 25 S HN 0.336 nan 8.310 nan 0.000 0.445 26 M N 1.071 120.574 119.600 -0.161 0.000 2.213 26 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 26 M C 2.331 178.517 176.300 -0.190 0.000 1.062 26 M CA 1.087 56.301 55.300 -0.144 0.000 1.105 26 M CB -1.343 31.200 32.600 -0.094 0.000 1.385 26 M HN 0.474 nan 8.290 nan 0.000 0.417 27 I N -0.900 119.514 120.570 -0.260 0.000 2.277 27 I HA -0.048 4.122 4.170 -0.000 0.000 0.243 27 I C 0.539 176.419 176.117 -0.395 0.000 1.094 27 I CA 1.325 62.456 61.300 -0.282 0.000 1.393 27 I CB -0.647 37.181 38.000 -0.286 0.000 1.078 27 I HN -0.033 nan 8.210 nan 0.000 0.417 28 D N 2.670 122.693 120.400 -0.628 0.000 2.541 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.231 28 D C 1.917 177.956 176.300 -0.435 0.000 1.163 28 D CA 0.604 54.192 54.000 -0.686 0.000 1.077 28 D CB 0.782 40.985 40.800 -0.995 0.000 1.110 28 D HN 0.445 nan 8.370 nan 0.000 0.499 29 V N 0.473 120.191 119.914 -0.327 0.000 2.220 29 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 29 V C 1.515 177.488 176.094 -0.202 0.000 1.049 29 V CA 1.550 63.719 62.300 -0.219 0.000 1.003 29 V CB -0.579 31.148 31.823 -0.159 0.000 0.634 29 V HN 0.341 nan 8.190 nan 0.000 0.444 30 D N 0.565 120.830 120.400 -0.225 0.000 2.413 30 D HA -0.159 4.481 4.640 -0.000 0.000 0.262 30 D C 0.680 176.874 176.300 -0.178 0.000 1.254 30 D CA 0.058 53.962 54.000 -0.159 0.000 0.942 30 D CB -0.808 39.928 40.800 -0.107 0.000 0.937 30 D HN 0.478 nan 8.370 nan 0.000 0.508 31 R N 0.712 121.088 120.500 -0.207 0.000 3.255 31 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 31 R C -0.340 175.900 176.300 -0.099 0.000 0.920 31 R CA 0.556 56.560 56.100 -0.159 0.000 0.624 31 R CB -1.938 28.311 30.300 -0.086 0.000 1.072 31 R HN 0.489 nan 8.270 nan 0.000 0.491 32 D N -0.002 120.289 120.400 -0.181 0.000 2.358 32 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 32 D C 1.282 177.733 176.300 0.252 0.000 1.123 32 D CA 0.757 54.822 54.000 0.109 0.000 0.833 32 D CB 0.325 41.529 40.800 0.675 0.000 0.946 32 D HN 0.529 nan 8.370 nan 0.000 0.505 33 G N 1.831 110.690 108.800 0.098 0.000 2.187 33 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 33 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 33 G C 0.138 175.342 174.900 0.506 0.000 1.000 33 G CA 0.924 46.215 45.100 0.318 0.000 0.718 33 G HN 0.450 nan 8.290 nan 0.000 0.519 34 F N -1.818 118.293 119.950 0.268 0.000 2.613 34 F HA 0.760 5.287 4.527 -0.000 0.000 0.310 34 F C -0.361 175.504 175.800 0.108 0.000 1.085 34 F CA -1.557 56.607 58.000 0.274 0.000 0.945 34 F CB 1.524 40.612 39.000 0.146 0.000 1.298 34 F HN 0.570 nan 8.300 nan 0.000 0.455 35 V N 1.003 121.074 119.914 0.261 0.000 2.357 35 V HA 0.829 4.949 4.120 -0.000 0.000 0.284 35 V C -0.356 175.885 176.094 0.244 0.000 1.018 35 V CA -0.184 62.143 62.300 0.044 0.000 0.841 35 V CB 0.263 32.145 31.823 0.100 0.000 0.991 35 V HN 1.157 nan 8.190 nan 0.000 0.437 36 S N 3.067 118.880 115.700 0.188 0.000 2.607 36 S HA 0.502 4.972 4.470 -0.000 0.000 0.303 36 S C 0.799 175.467 174.600 0.114 0.000 1.086 36 S CA -0.369 57.973 58.200 0.237 0.000 0.995 36 S CB 1.938 65.370 63.200 0.386 0.000 1.084 36 S HN 0.893 nan 8.310 nan 0.000 0.507 37 K N 0.476 120.935 120.400 0.100 0.000 2.189 37 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 37 K C 1.399 178.026 176.600 0.044 0.000 1.046 37 K CA 1.928 58.253 56.287 0.063 0.000 0.928 37 K CB -0.113 32.420 32.500 0.055 0.000 0.720 37 K HN 0.656 nan 8.250 nan 0.000 0.458 38 E N 0.539 120.770 120.200 0.051 0.000 2.216 38 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 38 E C 1.530 178.126 176.600 -0.006 0.000 0.988 38 E CA 0.697 57.114 56.400 0.028 0.000 0.834 38 E CB -0.020 29.707 29.700 0.044 0.000 0.772 38 E HN 0.430 nan 8.360 nan 0.000 0.479 39 D N 1.080 121.467 120.400 -0.022 0.000 2.084 39 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 39 D C 2.249 178.502 176.300 -0.079 0.000 0.985 39 D CA 1.119 55.057 54.000 -0.102 0.000 0.826 39 D CB -0.181 40.510 40.800 -0.182 0.000 0.978 39 D HN 0.269 nan 8.370 nan 0.000 0.456 40 I N 0.470 121.018 120.570 -0.037 0.000 2.076 40 I HA -0.235 3.935 4.170 -0.000 0.000 0.237 40 I C 2.269 178.378 176.117 -0.013 0.000 1.059 40 I CA 1.652 62.943 61.300 -0.016 0.000 1.317 40 I CB -0.552 37.459 38.000 0.019 0.000 1.037 40 I HN -0.184 nan 8.210 nan 0.000 0.398 41 K N 1.031 121.429 120.400 -0.002 0.000 2.059 41 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 41 K C 2.124 178.717 176.600 -0.012 0.000 1.050 41 K CA 2.050 58.337 56.287 -0.001 0.000 0.927 41 K CB -0.552 31.951 32.500 0.006 0.000 0.714 41 K HN 0.586 nan 8.250 nan 0.000 0.447 42 A N 2.372 125.178 122.820 -0.022 0.000 1.848 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 42 A C 2.152 179.715 177.584 -0.036 0.000 1.220 42 A CA 2.225 54.242 52.037 -0.032 0.000 0.645 42 A CB -1.164 17.806 19.000 -0.050 0.000 0.842 42 A HN 0.604 nan 8.150 nan 0.000 0.451 43 I N 0.024 120.564 120.570 -0.050 0.000 2.264 43 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 43 I C 2.301 178.400 176.117 -0.030 0.000 1.111 43 I CA 2.836 64.107 61.300 -0.049 0.000 1.382 43 I CB -1.816 36.145 38.000 -0.067 0.000 1.060 43 I HN 0.493 nan 8.210 nan 0.000 0.418 44 S N 2.003 117.691 115.700 -0.020 0.000 2.365 44 S HA -0.250 4.220 4.470 -0.000 0.000 0.221 44 S C 1.838 176.433 174.600 -0.009 0.000 1.037 44 S CA 1.539 59.733 58.200 -0.008 0.000 1.060 44 S CB -0.942 62.258 63.200 -0.001 0.000 0.974 44 S HN 0.557 nan 8.310 nan 0.000 0.427 45 E N 1.288 121.482 120.200 -0.009 0.000 2.130 45 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 45 E C 2.270 178.863 176.600 -0.011 0.000 0.998 45 E CA 1.184 57.580 56.400 -0.008 0.000 0.806 45 E CB -0.456 29.239 29.700 -0.008 0.000 0.738 45 E HN 0.647 nan 8.360 nan 0.000 0.459 46 Q N -0.353 119.437 119.800 -0.016 0.000 2.437 46 Q HA -0.000 4.340 4.340 -0.000 0.000 0.210 46 Q C 1.942 177.933 176.000 -0.015 0.000 0.972 46 Q CA 0.600 56.392 55.803 -0.018 0.000 0.903 46 Q CB 0.240 28.962 28.738 -0.026 0.000 0.967 46 Q HN 0.362 nan 8.270 nan 0.000 0.486 47 L N -2.303 118.913 121.223 -0.013 0.000 3.414 47 L HA 0.354 4.694 4.340 -0.000 0.000 0.172 47 L C 0.972 177.839 176.870 -0.005 0.000 1.268 47 L CA 0.394 55.228 54.840 -0.009 0.000 0.871 47 L CB 0.032 42.085 42.059 -0.009 0.000 1.470 47 L HN 0.087 nan 8.230 nan 0.000 0.600 48 G N -0.706 108.093 108.800 -0.002 0.000 2.644 48 G HA2 0.423 4.383 3.960 -0.000 0.000 0.307 48 G HA3 0.423 4.383 3.960 -0.000 0.000 0.307 48 G C -0.983 173.918 174.900 0.002 0.000 1.250 48 G CA -0.603 44.497 45.100 0.001 0.000 0.996 48 G HN 0.110 nan 8.290 nan 0.000 0.489 49 R N -0.554 119.948 120.500 0.004 0.000 2.678 49 R HA 0.311 4.651 4.340 -0.000 0.000 0.264 49 R C 0.209 176.513 176.300 0.006 0.000 0.995 49 R CA 0.637 56.740 56.100 0.005 0.000 1.098 49 R CB 0.094 30.398 30.300 0.006 0.000 0.949 49 R HN 0.596 nan 8.270 nan 0.000 0.422 50 A N 5.080 127.903 122.820 0.006 0.000 2.322 50 A HA 0.656 4.976 4.320 -0.000 0.000 0.327 50 A C -2.341 175.249 177.584 0.011 0.000 1.134 50 A CA -1.701 50.341 52.037 0.008 0.000 0.831 50 A CB 0.963 19.966 19.000 0.005 0.000 1.288 50 A HN 0.666 nan 8.150 nan 0.000 0.472 51 P HA 0.206 nan 4.420 nan 0.000 0.272 51 P C -0.839 176.469 177.300 0.014 0.000 1.230 51 P CA -0.258 62.851 63.100 0.015 0.000 0.788 51 P CB 0.426 32.138 31.700 0.019 0.000 0.949 52 D N 1.003 121.411 120.400 0.014 0.000 2.354 52 D HA -0.035 4.605 4.640 -0.000 0.000 0.247 52 D C 0.654 176.964 176.300 0.015 0.000 1.138 52 D CA -0.333 53.675 54.000 0.013 0.000 0.958 52 D CB 0.941 41.749 40.800 0.012 0.000 1.144 52 D HN 0.387 nan 8.370 nan 0.000 0.458 53 D N 1.967 122.376 120.400 0.015 0.000 2.192 53 D HA -0.314 4.326 4.640 -0.000 0.000 0.189 53 D C 1.372 177.683 176.300 0.018 0.000 1.007 53 D CA 1.613 55.623 54.000 0.017 0.000 0.859 53 D CB -0.390 40.419 40.800 0.015 0.000 0.936 53 D HN 0.259 nan 8.370 nan 0.000 0.447 54 K N 0.611 121.021 120.400 0.016 0.000 2.113 54 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 54 K C 2.294 178.905 176.600 0.018 0.000 1.047 54 K CA 1.274 57.571 56.287 0.016 0.000 0.928 54 K CB -0.074 32.434 32.500 0.013 0.000 0.716 54 K HN 0.233 nan 8.250 nan 0.000 0.446 55 E N 0.205 120.415 120.200 0.018 0.000 2.047 55 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 55 E C 1.854 178.469 176.600 0.025 0.000 0.987 55 E CA 0.723 57.135 56.400 0.020 0.000 0.799 55 E CB -0.359 29.353 29.700 0.019 0.000 0.752 55 E HN 0.169 nan 8.360 nan 0.000 0.449 56 L N 1.989 123.227 121.223 0.026 0.000 2.083 56 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 56 L C 2.411 179.302 176.870 0.035 0.000 1.083 56 L CA 2.515 57.375 54.840 0.032 0.000 0.752 56 L CB -1.512 40.565 42.059 0.030 0.000 0.899 56 L HN 0.234 nan 8.230 nan 0.000 0.433 57 T N -1.560 113.011 114.554 0.030 0.000 2.588 57 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 57 T C 1.962 176.679 174.700 0.029 0.000 1.069 57 T CA 1.513 63.631 62.100 0.029 0.000 1.172 57 T CB -0.961 67.921 68.868 0.023 0.000 0.863 57 T HN 0.343 nan 8.240 nan 0.000 0.408 58 A N 1.210 124.045 122.820 0.024 0.000 2.125 58 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 58 A C 2.436 180.035 177.584 0.025 0.000 1.156 58 A CA 1.594 53.644 52.037 0.022 0.000 0.671 58 A CB -0.945 18.065 19.000 0.017 0.000 0.794 58 A HN 0.726 nan 8.150 nan 0.000 0.459 59 M N -1.261 118.357 119.600 0.031 0.000 2.319 59 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 59 M C 1.508 177.837 176.300 0.048 0.000 1.068 59 M CA 1.441 56.764 55.300 0.037 0.000 1.118 59 M CB -0.088 32.537 32.600 0.042 0.000 1.395 59 M HN 0.402 nan 8.290 nan 0.000 0.435 60 L N -0.308 120.946 121.223 0.051 0.000 2.286 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 60 L C 2.273 179.173 176.870 0.051 0.000 1.068 60 L CA 0.582 55.461 54.840 0.064 0.000 0.811 60 L CB -0.386 41.715 42.059 0.071 0.000 0.989 60 L HN 0.257 nan 8.230 nan 0.000 0.467 61 K N 0.405 120.828 120.400 0.038 0.000 2.442 61 K HA -0.196 4.124 4.320 -0.000 0.000 0.200 61 K C 1.459 178.073 176.600 0.023 0.000 1.045 61 K CA 0.996 57.301 56.287 0.028 0.000 0.937 61 K CB 0.187 32.700 32.500 0.022 0.000 0.757 61 K HN 0.221 nan 8.250 nan 0.000 0.474 62 E N -0.257 119.958 120.200 0.024 0.000 2.478 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 62 E C -0.235 176.372 176.600 0.012 0.000 1.046 62 E CA 0.441 56.848 56.400 0.012 0.000 0.870 62 E CB 0.402 30.107 29.700 0.008 0.000 0.818 62 E HN 0.323 nan 8.360 nan 0.000 0.527 63 A N 1.866 124.702 122.820 0.028 0.000 2.323 63 A HA 0.417 4.737 4.320 -0.000 0.000 0.305 63 A C -1.741 175.864 177.584 0.034 0.000 1.275 63 A CA -1.427 50.629 52.037 0.032 0.000 0.804 63 A CB 0.970 20.006 19.000 0.059 0.000 1.152 63 A HN -0.175 nan 8.150 nan 0.000 0.487 64 P HA -0.215 nan 4.420 nan 0.000 0.222 64 P C 0.978 178.294 177.300 0.026 0.000 1.147 64 P CA 2.363 65.475 63.100 0.020 0.000 0.958 64 P CB 0.122 31.831 31.700 0.015 0.000 0.788 65 G N -2.388 106.432 108.800 0.033 0.000 3.013 65 G HA2 0.555 4.515 3.960 -0.000 0.000 0.278 65 G HA3 0.555 4.515 3.960 -0.000 0.000 0.278 65 G C -2.900 172.035 174.900 0.058 0.000 1.353 65 G CA -1.556 43.567 45.100 0.037 0.000 1.043 65 G HN -0.038 nan 8.290 nan 0.000 0.523 66 P HA -0.094 nan 4.420 nan 0.000 0.270 66 P C -0.181 177.205 177.300 0.143 0.000 1.167 66 P CA 0.361 63.519 63.100 0.096 0.000 0.759 66 P CB 0.617 32.357 31.700 0.068 0.000 0.777 67 L N 2.636 123.993 121.223 0.223 0.000 2.449 67 L HA 0.182 4.522 4.340 -0.000 0.000 0.255 67 L C 1.284 178.351 176.870 0.329 0.000 1.167 67 L CA -0.157 54.850 54.840 0.279 0.000 1.090 67 L CB -0.833 41.439 42.059 0.355 0.000 1.385 67 L HN 0.459 nan 8.230 nan 0.000 0.411 68 N N 0.252 119.059 118.700 0.178 0.000 2.347 68 N HA -0.007 4.733 4.740 -0.000 0.000 0.253 68 N C 0.784 176.172 175.510 -0.202 0.000 1.274 68 N CA -0.491 52.607 53.050 0.079 0.000 0.941 68 N CB 0.899 39.429 38.487 0.071 0.000 1.200 68 N HN 0.326 nan 8.380 nan 0.000 0.514 69 F N 0.704 120.256 119.950 -0.663 0.000 2.664 69 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 69 F C 2.130 177.777 175.800 -0.255 0.000 1.164 69 F CA 1.206 58.687 58.000 -0.866 0.000 1.472 69 F CB -0.251 38.273 39.000 -0.794 0.000 1.108 69 F HN 0.514 nan 8.300 nan 0.000 0.596 70 T N -2.679 111.791 114.554 -0.139 0.000 2.898 70 T HA -0.082 4.268 4.350 -0.000 0.000 0.241 70 T C 1.966 176.618 174.700 -0.080 0.000 1.024 70 T CA 0.764 62.813 62.100 -0.085 0.000 1.174 70 T CB -0.540 68.329 68.868 0.002 0.000 0.873 70 T HN 0.293 nan 8.240 nan 0.000 0.422 71 M N 0.256 119.846 119.600 -0.017 0.000 2.530 71 M HA 0.116 4.596 4.480 -0.000 0.000 0.261 71 M C 1.726 178.024 176.300 -0.003 0.000 1.067 71 M CA 1.090 56.392 55.300 0.003 0.000 1.071 71 M CB -0.459 32.167 32.600 0.043 0.000 1.405 71 M HN 0.324 nan 8.290 nan 0.000 0.478 72 F N 0.980 120.818 119.950 -0.187 0.000 2.025 72 F HA -0.164 4.363 4.527 -0.000 0.000 0.291 72 F C 1.854 177.524 175.800 -0.217 0.000 1.150 72 F CA 1.566 59.447 58.000 -0.197 0.000 1.166 72 F CB -0.441 38.341 39.000 -0.363 0.000 0.995 72 F HN -0.113 nan 8.300 nan 0.000 0.474 73 L N -0.011 121.061 121.223 -0.252 0.000 2.263 73 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 73 L C 2.370 179.171 176.870 -0.114 0.000 1.111 73 L CA 1.338 56.040 54.840 -0.230 0.000 0.773 73 L CB -0.717 41.170 42.059 -0.286 0.000 0.906 73 L HN 0.282 nan 8.230 nan 0.000 0.439 74 S N 0.297 115.928 115.700 -0.116 0.000 2.338 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.218 74 S C 1.937 176.488 174.600 -0.080 0.000 1.032 74 S CA 1.467 59.625 58.200 -0.070 0.000 0.999 74 S CB -0.217 62.953 63.200 -0.051 0.000 0.905 74 S HN 0.506 nan 8.310 nan 0.000 0.439 75 I N -0.048 120.456 120.570 -0.111 0.000 2.394 75 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 75 I C 2.028 178.065 176.117 -0.134 0.000 1.136 75 I CA 1.696 62.928 61.300 -0.113 0.000 1.425 75 I CB -1.139 36.793 38.000 -0.113 0.000 1.079 75 I HN 0.240 nan 8.210 nan 0.000 0.425 76 F N 3.258 123.011 119.950 -0.328 0.000 2.146 76 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 76 F C 2.835 178.533 175.800 -0.170 0.000 1.096 76 F CA 2.120 59.944 58.000 -0.294 0.000 1.275 76 F CB -0.322 38.423 39.000 -0.424 0.000 1.008 76 F HN 0.288 nan 8.300 nan 0.000 0.480 77 S N -0.927 114.744 115.700 -0.049 0.000 2.402 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 77 S C 1.564 176.074 174.600 -0.150 0.000 1.021 77 S CA 1.313 59.463 58.200 -0.083 0.000 0.974 77 S CB -0.709 62.496 63.200 0.010 0.000 0.800 77 S HN 0.459 nan 8.310 nan 0.000 0.484 78 D N 1.145 121.464 120.400 -0.135 0.000 2.363 78 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 78 D C 1.578 177.789 176.300 -0.149 0.000 1.020 78 D CA 0.451 54.382 54.000 -0.115 0.000 0.892 78 D CB 0.152 40.902 40.800 -0.084 0.000 0.900 78 D HN 0.557 nan 8.370 nan 0.000 0.531 79 K N 0.206 120.462 120.400 -0.239 0.000 2.102 79 K HA 0.166 4.486 4.320 -0.000 0.000 0.208 79 K C 1.798 178.245 176.600 -0.255 0.000 1.027 79 K CA -0.115 56.018 56.287 -0.256 0.000 0.958 79 K CB 0.033 32.316 32.500 -0.362 0.000 0.819 79 K HN -0.001 nan 8.250 nan 0.000 0.453 80 L N 2.963 123.961 121.223 -0.376 0.000 2.834 80 L HA -0.045 4.295 4.340 -0.000 0.000 0.252 80 L C 0.367 177.143 176.870 -0.157 0.000 1.152 80 L CA 0.083 54.753 54.840 -0.282 0.000 0.898 80 L CB -0.565 41.279 42.059 -0.357 0.000 1.078 80 L HN 0.175 nan 8.230 nan 0.000 0.439 81 S N -1.222 114.399 115.700 -0.132 0.000 2.489 81 S HA 0.647 5.117 4.470 -0.000 0.000 0.291 81 S C 0.587 175.152 174.600 -0.059 0.000 1.151 81 S CA 0.050 58.202 58.200 -0.079 0.000 1.082 81 S CB 1.922 65.079 63.200 -0.070 0.000 1.019 81 S HN 0.334 nan 8.310 nan 0.000 0.492 82 G N 0.745 109.522 108.800 -0.038 0.000 2.309 82 G HA2 0.007 3.967 3.960 -0.000 0.000 0.183 82 G HA3 0.007 3.967 3.960 -0.000 0.000 0.183 82 G C -0.154 174.736 174.900 -0.016 0.000 1.063 82 G CA -0.112 44.973 45.100 -0.024 0.000 0.768 82 G HN 1.223 nan 8.290 nan 0.000 0.490 83 T N -0.452 114.094 114.554 -0.013 0.000 2.864 83 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 83 T C -0.089 174.616 174.700 0.008 0.000 1.166 83 T CA 0.340 62.439 62.100 -0.002 0.000 1.007 83 T CB 1.786 70.646 68.868 -0.014 0.000 1.219 83 T HN 0.410 nan 8.240 nan 0.000 0.506 84 D N 0.784 121.198 120.400 0.023 0.000 2.511 84 D HA 0.439 5.079 4.640 -0.000 0.000 0.283 84 D C 0.144 176.462 176.300 0.030 0.000 1.198 84 D CA -0.397 53.621 54.000 0.030 0.000 1.097 84 D CB 0.459 41.288 40.800 0.048 0.000 1.160 84 D HN 0.613 nan 8.370 nan 0.000 0.589 85 S N -1.266 114.459 115.700 0.042 0.000 2.693 85 S HA 0.121 4.591 4.470 -0.000 0.000 0.276 85 S C 0.996 175.624 174.600 0.047 0.000 1.192 85 S CA -0.602 57.621 58.200 0.038 0.000 0.994 85 S CB 1.681 64.905 63.200 0.040 0.000 1.012 85 S HN 0.609 nan 8.310 nan 0.000 0.550 86 E N 0.480 120.698 120.200 0.030 0.000 2.358 86 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 86 E C 0.761 177.395 176.600 0.056 0.000 1.010 86 E CA 0.627 57.040 56.400 0.021 0.000 0.856 86 E CB -0.220 29.474 29.700 -0.010 0.000 0.795 86 E HN 0.723 nan 8.360 nan 0.000 0.504 87 E N 1.179 121.416 120.200 0.061 0.000 2.102 87 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 87 E C 2.280 178.943 176.600 0.104 0.000 0.971 87 E CA 1.751 58.197 56.400 0.078 0.000 0.821 87 E CB -0.341 29.393 29.700 0.056 0.000 0.777 87 E HN 0.506 nan 8.360 nan 0.000 0.460 88 T N 0.928 115.537 114.554 0.091 0.000 2.833 88 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 88 T C 2.072 176.859 174.700 0.144 0.000 1.054 88 T CA 1.353 63.512 62.100 0.099 0.000 1.135 88 T CB -0.370 68.544 68.868 0.078 0.000 0.869 88 T HN 0.216 nan 8.240 nan 0.000 0.466 89 I N 0.048 120.727 120.570 0.182 0.000 2.400 89 I HA 0.168 4.338 4.170 -0.000 0.000 0.248 89 I C 2.507 178.907 176.117 0.470 0.000 1.109 89 I CA 1.161 62.638 61.300 0.295 0.000 1.425 89 I CB -1.001 37.168 38.000 0.282 0.000 1.094 89 I HN 0.171 nan 8.210 nan 0.000 0.425 90 R N 1.411 122.165 120.500 0.423 0.000 2.249 90 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 90 R C 1.713 178.253 176.300 0.401 0.000 1.121 90 R CA 1.467 57.897 56.100 0.551 0.000 0.997 90 R CB -0.108 30.356 30.300 0.273 0.000 0.867 90 R HN 0.544 nan 8.270 nan 0.000 0.465 91 N N 0.181 119.035 118.700 0.257 0.000 2.368 91 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 91 N C 1.523 177.108 175.510 0.125 0.000 1.021 91 N CA 1.070 54.221 53.050 0.169 0.000 0.875 91 N CB -0.203 38.355 38.487 0.118 0.000 1.020 91 N HN 0.189 nan 8.380 nan 0.000 0.433 92 A N 0.392 123.288 122.820 0.127 0.000 2.131 92 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 92 A C 1.834 179.419 177.584 0.002 0.000 1.158 92 A CA 0.868 52.949 52.037 0.074 0.000 0.665 92 A CB -0.656 18.407 19.000 0.104 0.000 0.795 92 A HN 0.307 nan 8.150 nan 0.000 0.460 93 F N 0.088 119.900 119.950 -0.230 0.000 2.243 93 F HA 0.292 4.819 4.527 -0.000 0.000 0.287 93 F C 2.329 178.041 175.800 -0.146 0.000 1.067 93 F CA 0.887 58.592 58.000 -0.490 0.000 1.304 93 F CB -0.398 37.711 39.000 -1.485 0.000 1.087 93 F HN 0.160 nan 8.300 nan 0.000 0.513 94 A N 0.465 123.341 122.820 0.093 0.000 2.272 94 A HA -0.181 4.139 4.320 -0.000 0.000 0.213 94 A C 2.123 179.672 177.584 -0.058 0.000 1.183 94 A CA 1.337 53.401 52.037 0.044 0.000 0.719 94 A CB -1.174 17.915 19.000 0.148 0.000 0.771 94 A HN 0.613 nan 8.150 nan 0.000 0.484 95 M N -2.188 117.374 119.600 -0.063 0.000 2.659 95 M HA 0.148 4.628 4.480 -0.000 0.000 0.243 95 M C 0.831 177.115 176.300 -0.026 0.000 1.111 95 M CA 0.943 56.222 55.300 -0.034 0.000 1.070 95 M CB 0.006 32.605 32.600 -0.003 0.000 1.525 95 M HN 0.478 nan 8.290 nan 0.000 0.517 96 F N -1.139 118.633 119.950 -0.297 0.000 2.838 96 F HA 0.265 4.792 4.527 -0.000 0.000 0.329 96 F C 0.296 175.893 175.800 -0.338 0.000 1.116 96 F CA -0.440 57.376 58.000 -0.307 0.000 1.155 96 F CB 0.605 39.384 39.000 -0.370 0.000 1.106 96 F HN -0.069 nan 8.300 nan 0.000 0.538 97 D N 1.647 121.855 120.400 -0.320 0.000 3.163 97 D HA 0.003 4.643 4.640 -0.000 0.000 0.284 97 D C 1.267 177.441 176.300 -0.210 0.000 1.368 97 D CA 0.283 54.123 54.000 -0.266 0.000 0.895 97 D CB 0.384 41.117 40.800 -0.111 0.000 1.061 97 D HN 0.463 nan 8.370 nan 0.000 0.496 98 E N 0.595 120.622 120.200 -0.289 0.000 2.119 98 E HA -0.321 4.029 4.350 -0.000 0.000 0.221 98 E C 1.050 177.570 176.600 -0.132 0.000 1.062 98 E CA 1.341 57.619 56.400 -0.204 0.000 0.894 98 E CB -0.512 29.042 29.700 -0.243 0.000 0.785 98 E HN 0.382 nan 8.360 nan 0.000 0.472 99 Q N 1.147 120.866 119.800 -0.135 0.000 2.439 99 Q HA -0.121 4.219 4.340 -0.000 0.000 0.211 99 Q C 0.386 176.357 176.000 -0.048 0.000 0.978 99 Q CA 1.246 56.999 55.803 -0.083 0.000 0.897 99 Q CB -0.488 28.201 28.738 -0.082 0.000 0.956 99 Q HN 0.640 nan 8.270 nan 0.000 0.483 100 E N 0.766 120.940 120.200 -0.043 0.000 2.260 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.204 100 E C -0.185 176.427 176.600 0.019 0.000 1.319 100 E CA 1.195 57.595 56.400 0.000 0.000 0.679 100 E CB -1.892 27.809 29.700 0.003 0.000 1.158 100 E HN 0.387 nan 8.360 nan 0.000 0.376 101 T N -1.124 113.448 114.554 0.030 0.000 3.022 101 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 101 T C 0.643 175.394 174.700 0.086 0.000 1.060 101 T CA 0.378 62.504 62.100 0.044 0.000 1.013 101 T CB 0.109 68.993 68.868 0.027 0.000 0.982 101 T HN 0.267 nan 8.240 nan 0.000 0.508 102 K N 1.343 121.828 120.400 0.141 0.000 3.239 102 K HA -0.103 4.217 4.320 -0.000 0.000 0.270 102 K C -0.889 175.846 176.600 0.224 0.000 1.083 102 K CA 0.694 57.100 56.287 0.200 0.000 0.782 102 K CB -1.890 30.681 32.500 0.118 0.000 1.290 102 K HN 0.675 nan 8.250 nan 0.000 0.474 103 K N -0.324 120.273 120.400 0.329 0.000 2.653 103 K HA 0.418 4.738 4.320 -0.000 0.000 0.274 103 K C -0.832 176.012 176.600 0.407 0.000 0.974 103 K CA -0.859 55.631 56.287 0.339 0.000 0.868 103 K CB 1.617 34.224 32.500 0.177 0.000 1.408 103 K HN 0.010 nan 8.250 nan 0.000 0.397 104 L N 1.455 123.007 121.223 0.548 0.000 2.362 104 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 104 L C -0.341 176.749 176.870 0.368 0.000 1.002 104 L CA -0.910 54.189 54.840 0.430 0.000 0.818 104 L CB 1.974 44.381 42.059 0.580 0.000 1.298 104 L HN 0.631 nan 8.230 nan 0.000 0.420 105 N N 1.936 120.797 118.700 0.268 0.000 2.420 105 N HA -0.001 4.739 4.740 -0.000 0.000 0.262 105 N C 1.151 176.962 175.510 0.502 0.000 1.144 105 N CA -0.406 52.885 53.050 0.402 0.000 0.952 105 N CB 1.044 39.826 38.487 0.491 0.000 1.081 105 N HN 0.580 nan 8.380 nan 0.000 0.480 106 I N 4.659 125.427 120.570 0.331 0.000 2.182 106 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 106 I C 2.312 178.462 176.117 0.056 0.000 1.073 106 I CA 1.861 63.271 61.300 0.184 0.000 1.335 106 I CB -0.384 37.691 38.000 0.126 0.000 1.031 106 I HN 0.715 nan 8.210 nan 0.000 0.420 107 E N -0.314 119.907 120.200 0.035 0.000 2.106 107 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 107 E C 2.247 178.738 176.600 -0.181 0.000 0.984 107 E CA 1.656 57.971 56.400 -0.141 0.000 0.806 107 E CB -1.244 28.306 29.700 -0.251 0.000 0.750 107 E HN 0.637 nan 8.360 nan 0.000 0.458 108 Y N 2.689 122.991 120.300 0.004 0.000 2.060 108 Y HA -0.192 4.358 4.550 -0.000 0.000 0.276 108 Y C 2.885 178.668 175.900 -0.195 0.000 1.127 108 Y CA 1.741 59.830 58.100 -0.019 0.000 1.104 108 Y CB -0.722 37.849 38.460 0.185 0.000 0.983 108 Y HN 0.046 nan 8.280 nan 0.000 0.483 109 I N 0.538 121.112 120.570 0.008 0.000 2.118 109 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 109 I C 2.122 178.140 176.117 -0.165 0.000 1.070 109 I CA 2.448 63.660 61.300 -0.146 0.000 1.327 109 I CB -1.225 36.731 38.000 -0.073 0.000 1.034 109 I HN 0.291 nan 8.210 nan 0.000 0.405 110 K N 0.980 121.282 120.400 -0.163 0.000 2.074 110 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 110 K C 2.155 178.680 176.600 -0.124 0.000 1.048 110 K CA 2.272 58.452 56.287 -0.179 0.000 0.926 110 K CB -0.386 31.993 32.500 -0.203 0.000 0.713 110 K HN 0.565 nan 8.250 nan 0.000 0.444 111 D N 0.385 120.713 120.400 -0.120 0.000 2.097 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 111 D C 2.060 178.317 176.300 -0.073 0.000 0.989 111 D CA 0.965 54.906 54.000 -0.097 0.000 0.827 111 D CB 0.061 40.793 40.800 -0.113 0.000 0.966 111 D HN 0.262 nan 8.370 nan 0.000 0.456 112 L N 0.577 121.731 121.223 -0.115 0.000 1.955 112 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 112 L C 2.903 179.786 176.870 0.023 0.000 1.072 112 L CA 0.922 55.700 54.840 -0.104 0.000 0.755 112 L CB -0.525 41.397 42.059 -0.229 0.000 0.888 112 L HN 0.157 nan 8.230 nan 0.000 0.432 113 L N -0.700 120.578 121.223 0.091 0.000 2.012 113 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 113 L C 2.826 180.028 176.870 0.553 0.000 1.073 113 L CA 1.284 56.389 54.840 0.441 0.000 0.748 113 L CB -0.531 41.525 42.059 -0.006 0.000 0.891 113 L HN 0.360 nan 8.230 nan 0.000 0.431 114 E N 0.599 120.921 120.200 0.203 0.000 2.023 114 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 114 E C 1.026 177.670 176.600 0.074 0.000 1.003 114 E CA 1.890 58.369 56.400 0.131 0.000 0.809 114 E CB -0.415 29.297 29.700 0.019 0.000 0.755 114 E HN 0.766 nan 8.360 nan 0.000 0.449 115 N N -0.962 117.754 118.700 0.026 0.000 2.517 115 N HA 0.164 4.904 4.740 -0.000 0.000 0.285 115 N C -0.454 175.043 175.510 -0.022 0.000 1.528 115 N CA -0.151 52.895 53.050 -0.007 0.000 0.892 115 N CB 0.571 39.049 38.487 -0.015 0.000 1.356 115 N HN -0.118 nan 8.380 nan 0.000 0.495 116 M N 0.812 120.397 119.600 -0.024 0.000 2.324 116 M HA 0.445 4.925 4.480 -0.000 0.000 0.288 116 M C 0.686 176.950 176.300 -0.061 0.000 1.097 116 M CA -0.257 55.021 55.300 -0.036 0.000 0.928 116 M CB 1.342 33.924 32.600 -0.029 0.000 1.648 116 M HN 0.351 nan 8.290 nan 0.000 0.460 117 G N 3.467 112.228 108.800 -0.064 0.000 2.652 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.278 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.278 117 G C -0.415 174.410 174.900 -0.124 0.000 1.263 117 G CA 0.487 45.539 45.100 -0.081 0.000 0.966 117 G HN 0.708 nan 8.290 nan 0.000 0.544 118 D N 2.630 122.909 120.400 -0.202 0.000 2.557 118 D HA 0.384 5.024 4.640 -0.000 0.000 0.236 118 D C 1.067 177.111 176.300 -0.427 0.000 1.154 118 D CA 0.261 54.102 54.000 -0.264 0.000 0.985 118 D CB -0.722 39.918 40.800 -0.267 0.000 1.010 118 D HN 0.669 nan 8.370 nan 0.000 0.516 119 N N 1.744 120.284 118.700 -0.266 0.000 2.052 119 N HA -0.185 4.555 4.740 -0.000 0.000 0.283 119 N C -0.349 174.985 175.510 -0.293 0.000 1.272 119 N CA 0.343 53.264 53.050 -0.215 0.000 0.810 119 N CB 0.453 38.886 38.487 -0.091 0.000 1.042 119 N HN 0.142 nan 8.380 nan 0.000 0.483 120 F N 1.163 121.101 119.950 -0.021 0.000 2.181 120 F HA 0.254 4.781 4.527 -0.000 0.000 0.285 120 F C 1.139 176.930 175.800 -0.015 0.000 1.134 120 F CA -0.387 57.605 58.000 -0.014 0.000 1.139 120 F CB 0.358 39.349 39.000 -0.017 0.000 1.614 120 F HN 0.707 nan 8.300 nan 0.000 0.519 121 N N -1.765 117.074 118.700 0.232 0.000 2.509 121 N HA 0.304 5.044 4.740 -0.000 0.000 0.280 121 N C -0.031 175.533 175.510 0.089 0.000 1.306 121 N CA -0.932 52.185 53.050 0.111 0.000 0.782 121 N CB 1.801 40.336 38.487 0.080 0.000 1.493 121 N HN 0.462 nan 8.380 nan 0.000 0.498 122 K N -0.295 120.133 120.400 0.048 0.000 2.074 122 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 122 K C 1.020 177.637 176.600 0.029 0.000 1.048 122 K CA 1.946 58.248 56.287 0.026 0.000 0.926 122 K CB -0.251 32.257 32.500 0.014 0.000 0.713 122 K HN 0.688 nan 8.250 nan 0.000 0.444 123 D N 0.205 120.628 120.400 0.039 0.000 2.097 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 123 D C 1.598 177.925 176.300 0.045 0.000 0.984 123 D CA 1.040 55.063 54.000 0.039 0.000 0.826 123 D CB 0.164 40.989 40.800 0.040 0.000 0.973 123 D HN 0.239 nan 8.370 nan 0.000 0.460 124 E N 0.658 120.899 120.200 0.069 0.000 2.118 124 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 124 E C 2.139 178.730 176.600 -0.015 0.000 0.992 124 E CA 0.602 57.048 56.400 0.076 0.000 0.804 124 E CB -0.492 29.340 29.700 0.221 0.000 0.741 124 E HN 0.481 nan 8.360 nan 0.000 0.458 125 M N 0.514 120.109 119.600 -0.009 0.000 2.117 125 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 125 M C 2.141 178.432 176.300 -0.016 0.000 1.065 125 M CA 1.585 56.848 55.300 -0.061 0.000 1.114 125 M CB 0.067 32.647 32.600 -0.035 0.000 1.361 125 M HN -0.088 nan 8.290 nan 0.000 0.408 126 R N -0.222 120.290 120.500 0.020 0.000 2.062 126 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 126 R C 2.286 178.629 176.300 0.073 0.000 1.128 126 R CA 1.572 57.710 56.100 0.062 0.000 0.960 126 R CB -0.357 29.973 30.300 0.049 0.000 0.855 126 R HN 0.410 nan 8.270 nan 0.000 0.432 127 M N 0.799 120.426 119.600 0.046 0.000 2.106 127 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 127 M C 2.485 178.815 176.300 0.049 0.000 1.068 127 M CA 2.238 57.565 55.300 0.044 0.000 1.100 127 M CB -1.403 31.220 32.600 0.040 0.000 1.351 127 M HN 0.314 nan 8.290 nan 0.000 0.404 128 T N -1.709 112.860 114.554 0.025 0.000 2.777 128 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 128 T C 1.593 176.314 174.700 0.034 0.000 1.040 128 T CA 0.976 63.086 62.100 0.017 0.000 1.141 128 T CB -0.769 68.023 68.868 -0.127 0.000 0.868 128 T HN 0.317 nan 8.240 nan 0.000 0.444 129 F N 1.686 121.571 119.950 -0.107 0.000 2.789 129 F HA 0.438 4.965 4.527 -0.000 0.000 0.300 129 F C 2.013 177.815 175.800 0.003 0.000 1.132 129 F CA -0.298 57.644 58.000 -0.097 0.000 1.404 129 F CB -0.080 38.839 39.000 -0.135 0.000 1.114 129 F HN 0.006 nan 8.300 nan 0.000 0.584 130 K N 0.029 120.422 120.400 -0.011 0.000 2.209 130 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 130 K C 1.592 178.104 176.600 -0.146 0.000 1.048 130 K CA 1.305 57.563 56.287 -0.048 0.000 0.940 130 K CB 0.013 32.528 32.500 0.025 0.000 0.729 130 K HN 0.314 nan 8.250 nan 0.000 0.451 131 E N 0.214 120.349 120.200 -0.108 0.000 2.206 131 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 131 E C 0.428 177.006 176.600 -0.037 0.000 0.935 131 E CA 0.108 56.488 56.400 -0.033 0.000 0.875 131 E CB -0.105 29.651 29.700 0.094 0.000 0.841 131 E HN 0.157 nan 8.360 nan 0.000 0.477 132 A N 3.856 126.670 122.820 -0.009 0.000 2.616 132 A HA -0.073 4.247 4.320 -0.000 0.000 0.242 132 A C -2.008 175.613 177.584 0.061 0.000 0.987 132 A CA -0.082 52.090 52.037 0.225 0.000 0.800 132 A CB -0.357 18.696 19.000 0.089 0.000 0.883 132 A HN -0.062 nan 8.150 nan 0.000 0.496 133 P HA 0.267 nan 4.420 nan 0.000 0.219 133 P C -0.516 176.692 177.300 -0.154 0.000 1.832 133 P CA -0.011 62.989 63.100 -0.168 0.000 1.014 133 P CB -0.226 31.320 31.700 -0.257 0.000 1.939 134 V N 0.033 120.018 119.914 0.119 0.000 2.333 134 V HA 0.630 4.750 4.120 -0.000 0.000 0.274 134 V C -0.094 176.101 176.094 0.169 0.000 1.028 134 V CA -0.470 61.989 62.300 0.264 0.000 0.851 134 V CB 1.343 33.514 31.823 0.581 0.000 1.000 134 V HN 0.314 nan 8.190 nan 0.000 0.456 135 E N 4.186 124.452 120.200 0.111 0.000 2.432 135 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 135 E C 0.163 176.809 176.600 0.078 0.000 0.937 135 E CA -0.234 56.218 56.400 0.086 0.000 0.812 135 E CB 0.832 30.560 29.700 0.046 0.000 1.377 135 E HN 1.620 nan 8.360 nan 0.000 0.399 136 G N 1.324 110.177 108.800 0.089 0.000 2.147 136 G HA2 0.068 4.028 3.960 -0.000 0.000 0.128 136 G HA3 0.068 4.028 3.960 -0.000 0.000 0.128 136 G C 0.908 175.865 174.900 0.096 0.000 1.026 136 G CA 0.312 45.458 45.100 0.077 0.000 0.693 136 G HN 1.566 nan 8.290 nan 0.000 0.499 137 G N -0.565 108.307 108.800 0.120 0.000 2.336 137 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 137 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 137 G C 0.414 175.426 174.900 0.187 0.000 1.053 137 G CA 0.877 46.060 45.100 0.138 0.000 0.625 137 G HN 1.035 nan 8.290 nan 0.000 0.511 138 K N 0.330 120.836 120.400 0.177 0.000 2.227 138 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 138 K C -0.972 175.778 176.600 0.249 0.000 1.041 138 K CA -0.737 55.678 56.287 0.213 0.000 0.905 138 K CB 1.293 33.884 32.500 0.152 0.000 1.068 138 K HN 0.146 nan 8.250 nan 0.000 0.470 139 F N 4.374 124.435 119.950 0.185 0.000 2.368 139 F HA 0.030 4.557 4.527 -0.000 0.000 0.362 139 F C 0.409 176.308 175.800 0.165 0.000 1.137 139 F CA -0.732 57.367 58.000 0.166 0.000 1.161 139 F CB 0.282 39.387 39.000 0.175 0.000 1.265 139 F HN 0.506 nan 8.300 nan 0.000 0.530 140 D N 5.298 125.443 120.400 -0.424 0.000 2.356 140 D HA -0.172 4.468 4.640 -0.000 0.000 0.272 140 D C 0.634 176.604 176.300 -0.550 0.000 1.337 140 D CA 0.355 54.154 54.000 -0.336 0.000 0.970 140 D CB 0.258 40.897 40.800 -0.268 0.000 1.092 140 D HN 0.762 nan 8.370 nan 0.000 0.516 141 Y N 4.087 124.028 120.300 -0.599 0.000 2.583 141 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 141 Y C 1.367 176.972 175.900 -0.492 0.000 1.157 141 Y CA 0.587 58.150 58.100 -0.895 0.000 1.315 141 Y CB 0.361 36.846 38.460 -3.291 0.000 1.021 141 Y HN 0.266 nan 8.280 nan 0.000 0.536 142 V N 0.350 120.068 119.914 -0.326 0.000 2.251 142 V HA -0.244 3.876 4.120 -0.000 0.000 0.237 142 V C 2.307 178.236 176.094 -0.275 0.000 1.040 142 V CA 2.057 64.224 62.300 -0.223 0.000 1.005 142 V CB -0.712 31.064 31.823 -0.079 0.000 0.645 142 V HN 0.213 nan 8.190 nan 0.000 0.458 143 K N -0.454 119.815 120.400 -0.218 0.000 2.127 143 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 143 K C 1.990 178.456 176.600 -0.222 0.000 1.047 143 K CA 2.283 58.453 56.287 -0.195 0.000 0.927 143 K CB -0.335 32.061 32.500 -0.174 0.000 0.716 143 K HN 0.411 nan 8.250 nan 0.000 0.450 144 F N 0.631 120.318 119.950 -0.438 0.000 2.456 144 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 144 F C 1.831 177.385 175.800 -0.410 0.000 1.104 144 F CA 1.074 58.851 58.000 -0.370 0.000 1.435 144 F CB 0.037 38.843 39.000 -0.323 0.000 1.078 144 F HN -0.056 nan 8.300 nan 0.000 0.546 145 T N 0.078 114.280 114.554 -0.585 0.000 2.942 145 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 145 T C 2.193 176.658 174.700 -0.392 0.000 1.062 145 T CA 0.981 62.717 62.100 -0.606 0.000 1.139 145 T CB -0.402 68.070 68.868 -0.660 0.000 0.883 145 T HN 0.312 nan 8.240 nan 0.000 0.468 146 A N 2.485 125.113 122.820 -0.320 0.000 1.832 146 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 146 A C 2.318 179.747 177.584 -0.257 0.000 1.200 146 A CA 1.376 53.280 52.037 -0.222 0.000 0.610 146 A CB -0.704 18.195 19.000 -0.169 0.000 0.842 146 A HN 0.300 nan 8.150 nan 0.000 0.444 147 M N -0.051 119.364 119.600 -0.307 0.000 2.103 147 M HA -0.245 4.235 4.480 -0.000 0.000 0.255 147 M C 2.235 178.317 176.300 -0.364 0.000 1.074 147 M CA 2.209 57.321 55.300 -0.313 0.000 1.090 147 M CB -1.491 30.898 32.600 -0.353 0.000 1.325 147 M HN 0.722 nan 8.290 nan 0.000 0.403 148 I N -1.905 118.335 120.570 -0.550 0.000 2.830 148 I HA -0.040 4.130 4.170 -0.000 0.000 0.263 148 I C 1.694 177.668 176.117 -0.238 0.000 1.230 148 I CA 1.241 62.273 61.300 -0.446 0.000 1.480 148 I CB -0.324 37.324 38.000 -0.586 0.000 1.095 148 I HN 0.177 nan 8.210 nan 0.000 0.455 149 K N 0.699 120.973 120.400 -0.211 0.000 3.862 149 K HA 0.542 4.862 4.320 -0.000 0.000 0.243 149 K C 1.009 177.556 176.600 -0.089 0.000 1.020 149 K CA -0.042 56.173 56.287 -0.120 0.000 1.799 149 K CB -0.353 32.085 32.500 -0.103 0.000 2.987 149 K HN 0.180 nan 8.250 nan 0.000 0.818 150 G N 0.000 108.760 108.800 -0.067 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925