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 2w4v_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 1.899 121.733 119.800 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 1.354 57.200 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 -0.878 119.747 120.570 0.092 0.000 2.235 17 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 17 I C 2.353 178.538 176.117 0.113 0.000 1.085 17 I CA 1.436 62.821 61.300 0.141 0.000 1.378 17 I CB -1.157 36.926 38.000 0.137 0.000 1.076 17 I HN 0.089 nan 8.210 nan 0.000 0.415 18 Q N 1.263 121.092 119.800 0.050 0.000 2.156 18 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 18 Q C 2.094 178.101 176.000 0.013 0.000 0.995 18 Q CA 2.322 58.130 55.803 0.009 0.000 0.877 18 Q CB -0.106 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 0.383 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 2.315 178.831 176.300 0.361 0.000 1.073 20 M CA 1.680 57.107 55.300 0.210 0.000 1.091 20 M CB -1.194 31.578 32.600 0.287 0.000 1.309 20 M HN 0.037 nan 8.290 nan 0.000 0.407 21 K N 0.441 121.020 120.400 0.299 0.000 1.969 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 21 K C 1.886 178.489 176.600 0.005 0.000 1.048 21 K CA 1.584 57.833 56.287 -0.063 0.000 0.948 21 K CB -0.104 32.130 32.500 -0.444 0.000 0.726 21 K HN 0.176 nan 8.250 nan 0.000 0.442 22 E N 0.273 120.454 120.200 -0.032 0.000 2.208 22 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 22 E C 1.824 178.413 176.600 -0.018 0.000 1.014 22 E CA 1.401 57.782 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 0.976 123.803 122.820 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 1.147 53.179 52.037 -0.010 0.000 0.606 23 A CB -1.080 17.937 19.000 0.030 0.000 0.849 23 A HN 0.278 nan 8.150 nan 0.000 0.445 24 F N 1.828 121.631 119.950 -0.244 0.000 2.176 24 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 24 F C 2.433 178.104 175.800 -0.215 0.000 1.071 24 F CA 1.867 59.643 58.000 -0.373 0.000 1.289 24 F CB -0.234 38.584 39.000 -0.304 0.000 1.028 24 F HN 0.207 nan 8.300 nan 0.000 0.494 25 S N 0.372 116.023 115.700 -0.082 0.000 2.345 25 S HA -0.198 4.272 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 1.634 59.751 58.200 -0.138 0.000 0.996 25 S CB -0.320 62.841 63.200 -0.065 0.000 0.882 25 S HN 0.336 nan 8.310 nan 0.000 0.445 26 M N 1.067 120.570 119.600 -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 1.085 56.299 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 -0.897 119.518 120.570 -0.260 0.000 2.277 27 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 27 I C 0.538 176.418 176.117 -0.396 0.000 1.094 27 I CA 1.326 62.457 61.300 -0.282 0.000 1.393 27 I CB -0.650 37.178 38.000 -0.286 0.000 1.078 27 I HN -0.033 nan 8.210 nan 0.000 0.417 28 D N 2.667 122.690 120.400 -0.629 0.000 2.541 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.231 28 D C 1.915 177.954 176.300 -0.435 0.000 1.163 28 D CA 0.604 54.192 54.000 -0.687 0.000 1.077 28 D CB 0.785 40.987 40.800 -0.996 0.000 1.110 28 D HN 0.445 nan 8.370 nan 0.000 0.499 29 V N 0.479 120.196 119.914 -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 1.547 63.716 62.300 -0.219 0.000 1.003 29 V CB -0.578 31.149 31.823 -0.159 0.000 0.634 29 V HN 0.341 nan 8.190 nan 0.000 0.444 30 D N 0.566 120.831 120.400 -0.226 0.000 2.413 30 D HA -0.159 4.481 4.640 -0.000 0.000 0.262 30 D C 0.681 176.874 176.300 -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 0.711 121.087 120.500 -0.207 0.000 3.255 31 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 31 R C -0.339 175.901 176.300 -0.100 0.000 0.920 31 R CA 0.556 56.561 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 0.490 nan 8.270 nan 0.000 0.491 32 D N 0.000 120.292 120.400 -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 0.758 54.823 54.000 0.109 0.000 0.833 32 D CB 0.323 41.528 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 0.138 175.341 174.900 0.506 0.000 1.000 33 G CA 0.923 46.214 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 -0.362 175.502 175.800 0.108 0.000 1.085 34 F CA -1.558 56.606 58.000 0.274 0.000 0.945 34 F CB 1.524 40.611 39.000 0.146 0.000 1.298 34 F HN 0.570 nan 8.300 nan 0.000 0.455 35 V N 1.006 121.076 119.914 0.261 0.000 2.357 35 V HA 0.829 4.949 4.120 -0.000 0.000 0.284 35 V C -0.354 175.886 176.094 0.244 0.000 1.018 35 V CA -0.182 62.144 62.300 0.044 0.000 0.841 35 V CB 0.262 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 3.070 118.882 115.700 0.188 0.000 2.648 36 S HA 0.502 4.972 4.470 -0.000 0.000 0.305 36 S C 0.799 175.468 174.600 0.114 0.000 1.094 36 S CA -0.369 57.974 58.200 0.237 0.000 0.983 36 S CB 1.938 65.370 63.200 0.387 0.000 1.101 36 S HN 0.892 nan 8.310 nan 0.000 0.514 37 K N 0.471 120.931 120.400 0.100 0.000 2.189 37 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 37 K C 1.400 178.026 176.600 0.044 0.000 1.046 37 K CA 1.925 58.249 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 0.655 nan 8.250 nan 0.000 0.458 38 E N 0.542 120.773 120.200 0.051 0.000 2.216 38 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 38 E C 1.529 178.125 176.600 -0.006 0.000 0.988 38 E CA 0.698 57.115 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 1.081 121.467 120.400 -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 1.121 55.059 54.000 -0.102 0.000 0.826 39 D CB -0.182 40.508 40.800 -0.182 0.000 0.978 39 D HN 0.269 nan 8.370 nan 0.000 0.456 40 I N 0.471 121.019 120.570 -0.037 0.000 2.076 40 I HA -0.235 3.935 4.170 -0.000 0.000 0.237 40 I C 2.270 178.379 176.117 -0.013 0.000 1.059 40 I CA 1.653 62.943 61.300 -0.016 0.000 1.317 40 I CB -0.553 37.458 38.000 0.019 0.000 1.037 40 I HN -0.184 nan 8.210 nan 0.000 0.398 41 K N 1.029 121.428 120.400 -0.002 0.000 2.059 41 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 41 K C 2.124 178.716 176.600 -0.012 0.000 1.050 41 K CA 2.051 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 2.371 125.178 122.820 -0.022 0.000 1.848 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 42 A C 2.152 179.714 177.584 -0.036 0.000 1.220 42 A CA 2.224 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 0.026 120.566 120.570 -0.050 0.000 2.264 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 43 I C 2.302 178.401 176.117 -0.030 0.000 1.111 43 I CA 2.840 64.111 61.300 -0.049 0.000 1.382 43 I CB -1.817 36.143 38.000 -0.067 0.000 1.060 43 I HN 0.493 nan 8.210 nan 0.000 0.418 44 S N 2.005 117.692 115.700 -0.020 0.000 2.365 44 S HA -0.251 4.219 4.470 -0.000 0.000 0.221 44 S C 1.839 176.434 174.600 -0.009 0.000 1.037 44 S CA 1.546 59.741 58.200 -0.008 0.000 1.060 44 S CB -0.944 62.255 63.200 -0.001 0.000 0.974 44 S HN 0.558 nan 8.310 nan 0.000 0.427 45 E N 1.283 121.478 120.200 -0.009 0.000 2.130 45 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 45 E C 2.271 178.864 176.600 -0.011 0.000 0.998 45 E CA 1.180 57.575 56.400 -0.008 0.000 0.806 45 E CB -0.456 29.240 29.700 -0.008 0.000 0.738 45 E HN 0.647 nan 8.360 nan 0.000 0.459 46 Q N -0.352 119.438 119.800 -0.016 0.000 2.437 46 Q HA -0.001 4.339 4.340 -0.000 0.000 0.210 46 Q C 1.941 177.932 176.000 -0.015 0.000 0.972 46 Q CA 0.601 56.393 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 -2.308 118.908 121.223 -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 0.033 42.086 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 -0.555 119.947 120.500 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 0.636 56.739 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 5.075 127.899 122.820 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 -1.700 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 0.207 nan 4.420 nan 0.000 0.274 51 P C -0.843 176.466 177.300 0.014 0.000 1.237 51 P CA -0.260 62.850 63.100 0.016 0.000 0.793 51 P CB 0.426 32.138 31.700 0.019 0.000 0.977 52 D N 0.989 121.398 120.400 0.014 0.000 2.354 52 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 52 D C 0.655 176.964 176.300 0.015 0.000 1.138 52 D CA -0.334 53.674 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 1.965 122.374 120.400 0.015 0.000 2.192 53 D HA -0.314 4.326 4.640 -0.000 0.000 0.189 53 D C 1.371 177.682 176.300 0.018 0.000 1.007 53 D CA 1.613 55.623 54.000 0.017 0.000 0.859 53 D CB -0.389 40.420 40.800 0.015 0.000 0.936 53 D HN 0.259 nan 8.370 nan 0.000 0.447 54 K N 0.611 121.020 120.400 0.016 0.000 2.113 54 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 54 K C 2.295 178.905 176.600 0.018 0.000 1.047 54 K CA 1.273 57.569 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 0.206 120.416 120.200 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 0.721 57.133 56.400 0.020 0.000 0.799 55 E CB -0.360 29.352 29.700 0.019 0.000 0.752 55 E HN 0.168 nan 8.360 nan 0.000 0.449 56 L N 1.988 123.226 121.223 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 2.519 57.378 54.840 0.032 0.000 0.752 56 L CB -1.514 40.563 42.059 0.030 0.000 0.899 56 L HN 0.235 nan 8.230 nan 0.000 0.433 57 T N -1.560 113.012 114.554 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 1.512 63.630 62.100 0.029 0.000 1.172 57 T CB -0.962 67.920 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 -1.262 118.356 119.600 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 56.763 55.300 0.037 0.000 1.118 59 M CB -0.088 32.538 32.600 0.042 0.000 1.395 59 M HN 0.402 nan 8.290 nan 0.000 0.435 60 L N -0.307 120.947 121.223 0.051 0.000 2.286 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 60 L C 2.272 179.173 176.870 0.051 0.000 1.068 60 L CA 0.582 55.461 54.840 0.064 0.000 0.811 60 L CB -0.387 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 0.405 120.827 120.400 0.038 0.000 2.442 61 K HA -0.196 4.124 4.320 -0.000 0.000 0.200 61 K C 1.458 178.072 176.600 0.023 0.000 1.045 61 K CA 0.995 57.299 56.287 0.029 0.000 0.937 61 K CB 0.187 32.700 32.500 0.022 0.000 0.757 61 K HN 0.220 nan 8.250 nan 0.000 0.474 62 E N -0.259 119.955 120.200 0.024 0.000 2.478 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 62 E C -0.236 176.371 176.600 0.012 0.000 1.046 62 E CA 0.438 56.846 56.400 0.012 0.000 0.870 62 E CB 0.406 30.111 29.700 0.008 0.000 0.818 62 E HN 0.323 nan 8.360 nan 0.000 0.527 63 A N 1.866 124.703 122.820 0.028 0.000 2.323 63 A HA 0.417 4.737 4.320 -0.000 0.000 0.305 63 A C -1.741 175.863 177.584 0.034 0.000 1.275 63 A CA -1.427 50.630 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 0.027 0.000 1.147 64 P CA 2.362 65.474 63.100 0.020 0.000 0.958 64 P CB 0.123 31.831 31.700 0.015 0.000 0.788 65 G N -2.382 106.438 108.800 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 43.566 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 0.360 63.517 63.100 0.096 0.000 0.759 66 P CB 0.617 32.358 31.700 0.068 0.000 0.777 67 L N 2.637 123.994 121.223 0.223 0.000 2.449 67 L HA 0.182 4.522 4.340 -0.000 0.000 0.255 67 L C 1.283 178.351 176.870 0.329 0.000 1.167 67 L CA -0.158 54.850 54.840 0.279 0.000 1.090 67 L CB -0.832 41.440 42.059 0.355 0.000 1.385 67 L HN 0.459 nan 8.230 nan 0.000 0.411 68 N N 0.252 119.058 118.700 0.178 0.000 2.347 68 N HA -0.007 4.733 4.740 -0.000 0.000 0.253 68 N C 0.785 176.173 175.510 -0.203 0.000 1.274 68 N CA -0.491 52.607 53.050 0.080 0.000 0.941 68 N CB 0.898 39.428 38.487 0.071 0.000 1.200 68 N HN 0.326 nan 8.380 nan 0.000 0.514 69 F N 0.702 120.254 119.950 -0.663 0.000 2.664 69 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 69 F C 2.131 177.777 175.800 -0.256 0.000 1.164 69 F CA 1.208 58.688 58.000 -0.867 0.000 1.472 69 F CB -0.251 38.272 39.000 -0.795 0.000 1.108 69 F HN 0.514 nan 8.300 nan 0.000 0.596 70 T N -2.680 111.790 114.554 -0.140 0.000 2.898 70 T HA -0.082 4.268 4.350 -0.000 0.000 0.241 70 T C 1.967 176.619 174.700 -0.081 0.000 1.024 70 T CA 0.765 62.814 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 0.255 119.844 119.600 -0.017 0.000 2.530 71 M HA 0.116 4.596 4.480 -0.000 0.000 0.261 71 M C 1.728 178.026 176.300 -0.003 0.000 1.067 71 M CA 1.095 56.396 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 0.980 120.817 119.950 -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 1.564 59.446 58.000 -0.197 0.000 1.166 72 F CB -0.442 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 -0.010 121.062 121.223 -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 1.339 56.041 54.840 -0.230 0.000 0.773 73 L CB -0.718 41.169 42.059 -0.287 0.000 0.906 73 L HN 0.282 nan 8.230 nan 0.000 0.439 74 S N 0.296 115.927 115.700 -0.116 0.000 2.338 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.218 74 S C 1.937 176.489 174.600 -0.080 0.000 1.032 74 S CA 1.465 59.623 58.200 -0.070 0.000 0.999 74 S CB -0.216 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 -0.042 120.462 120.570 -0.111 0.000 2.394 75 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 75 I C 2.029 178.065 176.117 -0.134 0.000 1.136 75 I CA 1.698 62.930 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 0.241 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 2.836 178.534 175.800 -0.170 0.000 1.096 76 F CA 2.125 59.949 58.000 -0.294 0.000 1.275 76 F CB -0.324 38.422 39.000 -0.424 0.000 1.008 76 F HN 0.288 nan 8.300 nan 0.000 0.480 77 S N -0.925 114.746 115.700 -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 1.315 59.466 58.200 -0.083 0.000 0.974 77 S CB -0.710 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 1.143 121.462 120.400 -0.135 0.000 2.363 78 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 78 D C 1.580 177.790 176.300 -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 40.901 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 1.796 178.243 176.600 -0.255 0.000 1.027 79 K CA -0.113 56.020 56.287 -0.256 0.000 0.958 79 K CB 0.035 32.317 32.500 -0.362 0.000 0.819 79 K HN -0.000 nan 8.250 nan 0.000 0.453 80 L N 2.964 123.962 121.223 -0.376 0.000 2.834 80 L HA -0.044 4.296 4.340 -0.000 0.000 0.252 80 L C 0.364 177.139 176.870 -0.157 0.000 1.152 80 L CA 0.082 54.753 54.840 -0.282 0.000 0.898 80 L CB -0.567 41.278 42.059 -0.357 0.000 1.078 80 L HN 0.174 nan 8.230 nan 0.000 0.439 81 S N -1.225 114.396 115.700 -0.132 0.000 2.489 81 S HA 0.648 5.118 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 1.923 65.081 63.200 -0.070 0.000 1.019 81 S HN 0.334 nan 8.310 nan 0.000 0.492 82 G N 0.744 109.522 108.800 -0.038 0.000 2.309 82 G HA2 0.008 3.968 3.960 -0.000 0.000 0.183 82 G HA3 0.008 3.968 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 1.222 nan 8.290 nan 0.000 0.490 83 T N -0.450 114.096 114.554 -0.013 0.000 2.864 83 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 83 T C -0.091 174.614 174.700 0.008 0.000 1.166 83 T CA 0.340 62.439 62.100 -0.002 0.000 1.007 83 T CB 1.787 70.647 68.868 -0.014 0.000 1.219 83 T HN 0.409 nan 8.240 nan 0.000 0.506 84 D N 0.783 121.197 120.400 0.023 0.000 2.511 84 D HA 0.439 5.079 4.640 -0.000 0.000 0.283 84 D C 0.143 176.461 176.300 0.030 0.000 1.198 84 D CA -0.397 53.621 54.000 0.030 0.000 1.097 84 D CB 0.461 41.290 40.800 0.047 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 0.996 175.623 174.600 0.047 0.000 1.192 85 S CA -0.602 57.621 58.200 0.038 0.000 0.994 85 S CB 1.682 64.906 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 -0.064 4.286 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 0.626 57.039 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 1.178 121.415 120.200 0.061 0.000 2.102 87 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 87 E C 2.280 178.942 176.600 0.104 0.000 0.971 87 E CA 1.747 58.194 56.400 0.078 0.000 0.821 87 E CB -0.338 29.395 29.700 0.056 0.000 0.777 87 E HN 0.506 nan 8.360 nan 0.000 0.460 88 T N 0.932 115.541 114.554 0.091 0.000 2.833 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 88 T C 2.073 176.859 174.700 0.144 0.000 1.054 88 T CA 1.357 63.516 62.100 0.099 0.000 1.135 88 T CB -0.372 68.543 68.868 0.078 0.000 0.869 88 T HN 0.216 nan 8.240 nan 0.000 0.466 89 I N 0.052 120.731 120.570 0.182 0.000 2.400 89 I HA 0.167 4.337 4.170 -0.000 0.000 0.248 89 I C 2.507 178.906 176.117 0.470 0.000 1.109 89 I CA 1.165 62.642 61.300 0.295 0.000 1.425 89 I CB -1.002 37.167 38.000 0.282 0.000 1.094 89 I HN 0.171 nan 8.210 nan 0.000 0.425 90 R N 1.409 122.163 120.500 0.423 0.000 2.249 90 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 90 R C 1.711 178.252 176.300 0.401 0.000 1.121 90 R CA 1.459 57.890 56.100 0.551 0.000 0.997 90 R CB -0.107 30.357 30.300 0.273 0.000 0.867 90 R HN 0.544 nan 8.270 nan 0.000 0.465 91 N N 0.183 119.037 118.700 0.257 0.000 2.368 91 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 91 N C 1.524 177.109 175.510 0.125 0.000 1.021 91 N CA 1.070 54.221 53.050 0.169 0.000 0.875 91 N CB -0.204 38.354 38.487 0.118 0.000 1.020 91 N HN 0.188 nan 8.380 nan 0.000 0.433 92 A N 0.394 123.290 122.820 0.126 0.000 2.131 92 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 92 A C 1.834 179.420 177.584 0.002 0.000 1.158 92 A CA 0.871 52.953 52.037 0.074 0.000 0.665 92 A CB -0.657 18.406 19.000 0.104 0.000 0.795 92 A HN 0.308 nan 8.150 nan 0.000 0.460 93 F N 0.085 119.897 119.950 -0.231 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 -0.147 0.000 1.067 93 F CA 0.887 58.593 58.000 -0.491 0.000 1.304 93 F CB -0.398 37.710 39.000 -1.487 0.000 1.087 93 F HN 0.160 nan 8.300 nan 0.000 0.513 94 A N 0.466 123.342 122.820 0.094 0.000 2.272 94 A HA -0.182 4.138 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 1.339 53.403 52.037 0.045 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 -2.188 117.375 119.600 -0.063 0.000 2.659 95 M HA 0.150 4.629 4.480 -0.000 0.000 0.243 95 M C 0.829 177.114 176.300 -0.026 0.000 1.111 95 M CA 0.939 56.218 55.300 -0.034 0.000 1.070 95 M CB 0.007 32.605 32.600 -0.003 0.000 1.525 95 M HN 0.477 nan 8.290 nan 0.000 0.517 96 F N -1.139 118.632 119.950 -0.297 0.000 2.838 96 F HA 0.266 4.793 4.527 -0.000 0.000 0.329 96 F C 0.295 175.892 175.800 -0.338 0.000 1.116 96 F CA -0.440 57.376 58.000 -0.307 0.000 1.155 96 F CB 0.607 39.385 39.000 -0.370 0.000 1.106 96 F HN -0.068 nan 8.300 nan 0.000 0.538 97 D N 1.648 121.857 120.400 -0.320 0.000 3.163 97 D HA 0.003 4.643 4.640 -0.000 0.000 0.284 97 D C 1.266 177.441 176.300 -0.210 0.000 1.368 97 D CA 0.282 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 0.599 120.625 120.200 -0.289 0.000 2.119 98 E HA -0.321 4.029 4.350 -0.000 0.000 0.221 98 E C 1.051 177.571 176.600 -0.132 0.000 1.062 98 E CA 1.341 57.619 56.400 -0.204 0.000 0.894 98 E CB -0.513 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 1.146 120.865 119.800 -0.135 0.000 2.439 99 Q HA -0.122 4.218 4.340 -0.000 0.000 0.211 99 Q C 0.390 176.361 176.000 -0.048 0.000 0.978 99 Q CA 1.251 57.004 55.803 -0.083 0.000 0.897 99 Q CB -0.489 28.200 28.738 -0.082 0.000 0.956 99 Q HN 0.640 nan 8.270 nan 0.000 0.483 100 E N 0.763 120.937 120.200 -0.043 0.000 2.260 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.204 100 E C -0.182 176.430 176.600 0.019 0.000 1.319 100 E CA 1.194 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 0.388 nan 8.360 nan 0.000 0.376 101 T N -1.127 113.445 114.554 0.030 0.000 3.022 101 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 101 T C 0.643 175.395 174.700 0.086 0.000 1.060 101 T CA 0.380 62.507 62.100 0.044 0.000 1.013 101 T CB 0.108 68.993 68.868 0.028 0.000 0.982 101 T HN 0.267 nan 8.240 nan 0.000 0.508 102 K N 1.344 121.828 120.400 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 -1.891 30.680 32.500 0.118 0.000 1.290 102 K HN 0.675 nan 8.250 nan 0.000 0.474 103 K N -0.325 120.273 120.400 0.329 0.000 2.653 103 K HA 0.418 4.738 4.320 -0.000 0.000 0.274 103 K C -0.833 176.011 176.600 0.406 0.000 0.974 103 K CA -0.859 55.631 56.287 0.339 0.000 0.868 103 K CB 1.617 34.223 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 -0.342 176.748 176.870 0.367 0.000 1.002 104 L CA -0.909 54.189 54.840 0.430 0.000 0.818 104 L CB 1.975 44.382 42.059 0.579 0.000 1.298 104 L HN 0.631 nan 8.230 nan 0.000 0.420 105 N N 1.938 120.799 118.700 0.269 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 1.042 39.824 38.487 0.491 0.000 1.081 105 N HN 0.580 nan 8.380 nan 0.000 0.480 106 I N 4.661 125.430 120.570 0.331 0.000 2.182 106 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 106 I C 2.313 178.463 176.117 0.056 0.000 1.073 106 I CA 1.861 63.271 61.300 0.184 0.000 1.335 106 I CB -0.386 37.689 38.000 0.126 0.000 1.031 106 I HN 0.715 nan 8.210 nan 0.000 0.420 107 E N -0.311 119.910 120.200 0.035 0.000 2.106 107 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 107 E C 2.248 178.739 176.600 -0.181 0.000 0.984 107 E CA 1.661 57.976 56.400 -0.142 0.000 0.806 107 E CB -1.245 28.304 29.700 -0.251 0.000 0.750 107 E HN 0.637 nan 8.360 nan 0.000 0.458 108 Y N 2.684 122.987 120.300 0.004 0.000 2.060 108 Y HA -0.191 4.359 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 1.740 59.829 58.100 -0.019 0.000 1.104 108 Y CB -0.720 37.851 38.460 0.185 0.000 0.983 108 Y HN 0.046 nan 8.280 nan 0.000 0.483 109 I N 0.537 121.112 120.570 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 2.447 63.659 61.300 -0.146 0.000 1.327 109 I CB -1.226 36.730 38.000 -0.073 0.000 1.034 109 I HN 0.291 nan 8.210 nan 0.000 0.405 110 K N 0.978 121.281 120.400 -0.163 0.000 2.074 110 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 110 K C 2.154 178.680 176.600 -0.124 0.000 1.048 110 K CA 2.276 58.455 56.287 -0.179 0.000 0.926 110 K CB -0.386 31.992 32.500 -0.203 0.000 0.713 110 K HN 0.566 nan 8.250 nan 0.000 0.444 111 D N 0.383 120.711 120.400 -0.120 0.000 2.097 111 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 111 D C 2.061 178.317 176.300 -0.073 0.000 0.989 111 D CA 0.963 54.904 54.000 -0.097 0.000 0.827 111 D CB 0.061 40.794 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 2.902 179.786 176.870 0.023 0.000 1.072 112 L CA 0.920 55.698 54.840 -0.104 0.000 0.755 112 L CB -0.523 41.398 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 41.524 42.059 -0.006 0.000 0.891 113 L HN 0.360 nan 8.230 nan 0.000 0.431 114 E N 0.601 120.923 120.200 0.203 0.000 2.023 114 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 114 E C 1.026 177.671 176.600 0.074 0.000 1.003 114 E CA 1.894 58.373 56.400 0.131 0.000 0.809 114 E CB -0.417 29.295 29.700 0.020 0.000 0.755 114 E HN 0.766 nan 8.360 nan 0.000 0.449 115 N N -0.963 117.753 118.700 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 0.570 39.048 38.487 -0.015 0.000 1.356 115 N HN -0.117 nan 8.380 nan 0.000 0.495 116 M N 0.815 120.400 119.600 -0.024 0.000 2.324 116 M HA 0.445 4.925 4.480 -0.000 0.000 0.288 116 M C 0.686 176.949 176.300 -0.061 0.000 1.097 116 M CA -0.257 55.021 55.300 -0.036 0.000 0.928 116 M CB 1.340 33.923 32.600 -0.029 0.000 1.648 116 M HN 0.352 nan 8.290 nan 0.000 0.460 117 G N 3.471 112.232 108.800 -0.064 0.000 2.652 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.278 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.278 117 G C -0.417 174.409 174.900 -0.124 0.000 1.263 117 G CA 0.485 45.537 45.100 -0.081 0.000 0.966 117 G HN 0.708 nan 8.290 nan 0.000 0.544 118 D N 2.630 122.908 120.400 -0.202 0.000 2.557 118 D HA 0.384 5.024 4.640 -0.000 0.000 0.236 118 D C 1.066 177.110 176.300 -0.427 0.000 1.154 118 D CA 0.260 54.102 54.000 -0.264 0.000 0.985 118 D CB -0.722 39.919 40.800 -0.267 0.000 1.010 118 D HN 0.669 nan 8.370 nan 0.000 0.516 119 N N 1.745 120.285 118.700 -0.267 0.000 2.052 119 N HA -0.185 4.555 4.740 -0.000 0.000 0.283 119 N C -0.348 174.986 175.510 -0.293 0.000 1.272 119 N CA 0.342 53.263 53.050 -0.215 0.000 0.810 119 N CB 0.454 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 1.162 121.100 119.950 -0.021 0.000 2.181 120 F HA 0.253 4.780 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 57.604 58.000 -0.014 0.000 1.139 120 F CB 0.357 39.347 39.000 -0.017 0.000 1.614 120 F HN 0.707 nan 8.300 nan 0.000 0.519 121 N N -1.765 117.075 118.700 0.233 0.000 2.509 121 N HA 0.304 5.044 4.740 -0.000 0.000 0.280 121 N C -0.030 175.534 175.510 0.089 0.000 1.306 121 N CA -0.932 52.184 53.050 0.111 0.000 0.782 121 N CB 1.802 40.337 38.487 0.080 0.000 1.493 121 N HN 0.462 nan 8.380 nan 0.000 0.498 122 K N -0.294 120.135 120.400 0.048 0.000 2.074 122 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 122 K C 1.019 177.637 176.600 0.029 0.000 1.048 122 K CA 1.947 58.249 56.287 0.026 0.000 0.926 122 K CB -0.251 32.258 32.500 0.014 0.000 0.713 122 K HN 0.689 nan 8.250 nan 0.000 0.444 123 D N 0.202 120.625 120.400 0.039 0.000 2.097 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 123 D C 1.597 177.924 176.300 0.045 0.000 0.984 123 D CA 1.038 55.062 54.000 0.039 0.000 0.826 123 D CB 0.165 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 0.599 57.045 56.400 0.076 0.000 0.804 124 E CB -0.491 29.341 29.700 0.221 0.000 0.741 124 E HN 0.481 nan 8.360 nan 0.000 0.458 125 M N 0.516 120.110 119.600 -0.009 0.000 2.117 125 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 125 M C 2.142 178.432 176.300 -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 -0.218 120.294 120.500 0.020 0.000 2.062 126 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 126 R C 2.286 178.630 176.300 0.072 0.000 1.128 126 R CA 1.577 57.714 56.100 0.062 0.000 0.960 126 R CB -0.360 29.969 30.300 0.049 0.000 0.855 126 R HN 0.411 nan 8.270 nan 0.000 0.432 127 M N 0.802 120.430 119.600 0.045 0.000 2.106 127 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 127 M C 2.486 178.815 176.300 0.049 0.000 1.068 127 M CA 2.243 57.570 55.300 0.044 0.000 1.100 127 M CB -1.408 31.216 32.600 0.040 0.000 1.351 127 M HN 0.315 nan 8.290 nan 0.000 0.404 128 T N -1.713 112.856 114.554 0.025 0.000 2.777 128 T HA -0.154 4.195 4.350 -0.000 0.000 0.266 128 T C 1.593 176.313 174.700 0.034 0.000 1.040 128 T CA 0.977 63.087 62.100 0.017 0.000 1.141 128 T CB -0.769 68.022 68.868 -0.127 0.000 0.868 128 T HN 0.317 nan 8.240 nan 0.000 0.444 129 F N 1.686 121.572 119.950 -0.107 0.000 2.789 129 F HA 0.438 4.965 4.527 -0.000 0.000 0.300 129 F C 2.014 177.816 175.800 0.003 0.000 1.132 129 F CA -0.299 57.643 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 0.005 nan 8.300 nan 0.000 0.584 130 K N 0.030 120.423 120.400 -0.011 0.000 2.209 130 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 130 K C 1.593 178.105 176.600 -0.146 0.000 1.048 130 K CA 1.310 57.568 56.287 -0.048 0.000 0.940 130 K CB 0.012 32.527 32.500 0.025 0.000 0.729 130 K HN 0.314 nan 8.250 nan 0.000 0.451 131 E N 0.212 120.348 120.200 -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 -0.036 0.000 0.935 131 E CA 0.108 56.488 56.400 -0.033 0.000 0.875 131 E CB -0.105 29.652 29.700 0.094 0.000 0.841 131 E HN 0.157 nan 8.360 nan 0.000 0.477 132 A N 3.856 126.671 122.820 -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 -0.084 52.088 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 -0.515 176.693 177.300 -0.154 0.000 1.832 133 P CA -0.010 62.989 63.100 -0.168 0.000 1.014 133 P CB -0.228 31.318 31.700 -0.257 0.000 1.939 134 V N 0.036 120.021 119.914 0.119 0.000 2.333 134 V HA 0.629 4.749 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 1.341 33.513 31.823 0.580 0.000 1.000 134 V HN 0.315 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 0.162 176.808 176.600 0.077 0.000 0.937 135 E CA -0.233 56.218 56.400 0.086 0.000 0.812 135 E CB 0.833 30.561 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 0.069 4.029 3.960 -0.000 0.000 0.128 136 G HA3 0.069 4.029 3.960 -0.000 0.000 0.128 136 G C 0.907 175.865 174.900 0.096 0.000 1.026 136 G CA 0.312 45.459 45.100 0.077 0.000 0.693 136 G HN 1.567 nan 8.290 nan 0.000 0.499 137 G N -0.564 108.307 108.800 0.120 0.000 2.336 137 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 137 G HA3 -0.257 3.703 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 0.875 46.057 45.100 0.138 0.000 0.625 137 G HN 1.035 nan 8.290 nan 0.000 0.511 138 K N 0.334 120.841 120.400 0.177 0.000 2.227 138 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 138 K C -0.971 175.778 176.600 0.249 0.000 1.041 138 K CA -0.736 55.679 56.287 0.213 0.000 0.905 138 K CB 1.290 33.881 32.500 0.152 0.000 1.068 138 K HN 0.146 nan 8.250 nan 0.000 0.470 139 F N 4.374 124.436 119.950 0.185 0.000 2.368 139 F HA 0.030 4.557 4.527 -0.000 0.000 0.362 139 F C 0.408 176.308 175.800 0.166 0.000 1.137 139 F CA -0.734 57.366 58.000 0.166 0.000 1.161 139 F CB 0.282 39.388 39.000 0.175 0.000 1.265 139 F HN 0.505 nan 8.300 nan 0.000 0.530 140 D N 5.300 125.445 120.400 -0.424 0.000 2.356 140 D HA -0.171 4.469 4.640 -0.000 0.000 0.272 140 D C 0.633 176.603 176.300 -0.550 0.000 1.337 140 D CA 0.354 54.152 54.000 -0.335 0.000 0.970 140 D CB 0.259 40.899 40.800 -0.268 0.000 1.092 140 D HN 0.762 nan 8.370 nan 0.000 0.516 141 Y N 4.089 124.030 120.300 -0.598 0.000 2.583 141 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 141 Y C 1.366 176.971 175.900 -0.492 0.000 1.157 141 Y CA 0.586 58.149 58.100 -0.895 0.000 1.315 141 Y CB 0.361 36.849 38.460 -3.287 0.000 1.021 141 Y HN 0.266 nan 8.280 nan 0.000 0.536 142 V N 0.349 120.068 119.914 -0.326 0.000 2.251 142 V HA -0.244 3.876 4.120 -0.000 0.000 0.237 142 V C 2.306 178.235 176.094 -0.275 0.000 1.040 142 V CA 2.058 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 -0.280 4.040 4.320 -0.000 0.000 0.208 143 K C 1.989 178.456 176.600 -0.222 0.000 1.047 143 K CA 2.280 58.450 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 0.630 120.317 119.950 -0.438 0.000 2.456 144 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 144 F C 1.830 177.384 175.800 -0.410 0.000 1.104 144 F CA 1.072 58.849 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 -0.586 0.000 2.942 145 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 145 T C 2.194 176.659 174.700 -0.392 0.000 1.062 145 T CA 0.981 62.718 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 2.482 125.110 122.820 -0.320 0.000 1.832 146 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 146 A C 2.318 179.748 177.584 -0.257 0.000 1.200 146 A CA 1.375 53.278 52.037 -0.222 0.000 0.610 146 A CB -0.703 18.196 19.000 -0.169 0.000 0.842 146 A HN 0.300 nan 8.150 nan 0.000 0.444 147 M N -0.050 119.365 119.600 -0.308 0.000 2.103 147 M HA -0.245 4.235 4.480 -0.000 0.000 0.255 147 M C 2.236 178.318 176.300 -0.364 0.000 1.074 147 M CA 2.207 57.319 55.300 -0.313 0.000 1.090 147 M CB -1.489 30.899 32.600 -0.353 0.000 1.325 147 M HN 0.722 nan 8.290 nan 0.000 0.403 148 I N -1.902 118.338 120.570 -0.550 0.000 2.830 148 I HA -0.041 4.129 4.170 -0.000 0.000 0.263 148 I C 1.696 177.671 176.117 -0.238 0.000 1.230 148 I CA 1.244 62.276 61.300 -0.447 0.000 1.480 148 I CB -0.325 37.323 38.000 -0.586 0.000 1.095 148 I HN 0.177 nan 8.210 nan 0.000 0.455 149 K N 0.700 120.974 120.400 -0.211 0.000 3.862 149 K HA 0.542 4.862 4.320 -0.000 0.000 0.243 149 K C 1.010 177.556 176.600 -0.089 0.000 1.020 149 K CA -0.040 56.175 56.287 -0.120 0.000 1.799 149 K CB -0.354 32.084 32.500 -0.103 0.000 2.987 149 K HN 0.181 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