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 3lb1_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 175.025 174.900 0.208 0.000 0.946 1 G CA 0.000 45.190 45.100 0.151 0.000 0.502 2 F N 1.010 120.965 119.950 0.008 0.000 2.069 2 F HA 0.020 4.548 4.527 0.001 0.000 0.298 2 F C 2.651 178.430 175.800 -0.034 0.000 1.113 2 F CA 2.549 60.488 58.000 -0.102 0.000 1.214 2 F CB 0.054 38.854 39.000 -0.334 0.000 0.978 2 F HN 0.370 nan 8.300 nan 0.000 0.474 3 K N 0.381 120.792 120.400 0.018 0.000 2.063 3 K HA -0.242 4.079 4.320 0.002 0.000 0.208 3 K C 2.145 178.721 176.600 -0.041 0.000 1.048 3 K CA 1.755 58.008 56.287 -0.057 0.000 0.928 3 K CB -0.662 31.849 32.500 0.018 0.000 0.713 3 K HN 0.311 nan 8.250 nan 0.000 0.442 4 Q N 0.817 120.628 119.800 0.018 0.000 2.119 4 Q HA -0.113 4.228 4.340 0.002 0.000 0.201 4 Q C 1.239 177.270 176.000 0.052 0.000 0.972 4 Q CA 1.954 57.774 55.803 0.028 0.000 0.847 4 Q CB -0.335 28.422 28.738 0.032 0.000 0.903 4 Q HN 0.325 nan 8.270 nan 0.000 0.433 5 D N -0.070 120.406 120.400 0.127 0.000 2.133 5 D HA -0.176 4.465 4.640 0.002 0.000 0.195 5 D C 1.823 178.229 176.300 0.176 0.000 0.997 5 D CA 1.368 55.528 54.000 0.267 0.000 0.840 5 D CB -0.236 40.957 40.800 0.655 0.000 0.947 5 D HN 0.387 nan 8.370 nan 0.000 0.452 6 I N 1.166 121.779 120.570 0.071 0.000 2.151 6 I HA -0.308 3.863 4.170 0.002 0.000 0.243 6 I C 2.509 178.638 176.117 0.020 0.000 1.080 6 I CA 1.333 62.641 61.300 0.013 0.000 1.339 6 I CB -0.312 37.615 38.000 -0.122 0.000 1.039 6 I HN -0.055 nan 8.210 nan 0.000 0.409 7 A N 0.886 123.714 122.820 0.015 0.000 1.902 7 A HA -0.231 4.090 4.320 0.002 0.000 0.217 7 A C 2.474 180.082 177.584 0.041 0.000 1.181 7 A CA 2.507 54.559 52.037 0.024 0.000 0.623 7 A CB -1.259 17.751 19.000 0.017 0.000 0.818 7 A HN 0.559 nan 8.150 nan 0.000 0.443 8 T N -1.074 113.503 114.554 0.039 0.000 2.708 8 T HA -0.182 4.169 4.350 0.002 0.000 0.266 8 T C 1.835 176.579 174.700 0.073 0.000 1.037 8 T CA 1.517 63.646 62.100 0.049 0.000 1.146 8 T CB -0.601 68.255 68.868 -0.019 0.000 0.865 8 T HN 0.490 nan 8.240 nan 0.000 0.435 9 I N 1.234 121.782 120.570 -0.037 0.000 2.226 9 I HA -0.041 4.130 4.170 0.002 0.000 0.245 9 I C 2.668 178.855 176.117 0.117 0.000 1.100 9 I CA 1.314 62.555 61.300 -0.099 0.000 1.374 9 I CB -0.278 37.598 38.000 -0.206 0.000 1.057 9 I HN 0.053 nan 8.210 nan 0.000 0.413 10 R N 0.501 121.049 120.500 0.079 0.000 2.152 10 R HA -0.060 4.282 4.340 0.002 0.000 0.232 10 R C 2.251 178.607 176.300 0.094 0.000 1.117 10 R CA 1.116 57.266 56.100 0.082 0.000 0.981 10 R CB -0.764 29.569 30.300 0.055 0.000 0.870 10 R HN 0.610 nan 8.270 nan 0.000 0.451 11 G N -0.163 108.705 108.800 0.112 0.000 2.534 11 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 11 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 11 G C 0.240 175.208 174.900 0.114 0.000 1.128 11 G CA 0.565 45.727 45.100 0.102 0.000 0.784 11 G HN 0.212 nan 8.290 nan 0.000 0.542 12 D N -1.249 119.259 120.400 0.180 0.000 3.256 12 D HA 0.120 4.761 4.640 0.002 0.000 0.332 12 D C 1.339 177.723 176.300 0.141 0.000 1.327 12 D CA -0.493 53.572 54.000 0.109 0.000 0.735 12 D CB -0.219 40.589 40.800 0.014 0.000 1.280 12 D HN 0.022 nan 8.370 nan 0.000 0.572 13 L N 0.545 121.841 121.223 0.122 0.000 2.017 13 L HA 0.031 4.372 4.340 0.002 0.000 0.208 13 L C 2.386 179.258 176.870 0.003 0.000 1.073 13 L CA 1.324 56.226 54.840 0.103 0.000 0.745 13 L CB -0.012 42.095 42.059 0.080 0.000 0.894 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 R N -1.161 119.326 120.500 -0.023 0.000 2.091 14 R HA -0.174 4.167 4.340 0.002 0.000 0.238 14 R C 2.046 178.283 176.300 -0.105 0.000 1.136 14 R CA 2.130 58.191 56.100 -0.064 0.000 0.959 14 R CB -0.366 29.914 30.300 -0.034 0.000 0.856 14 R HN 0.360 nan 8.270 nan 0.000 0.437 15 T N -0.059 114.427 114.554 -0.114 0.000 2.708 15 T HA -0.143 4.208 4.350 0.002 0.000 0.266 15 T C 1.380 175.947 174.700 -0.221 0.000 1.037 15 T CA 1.535 63.530 62.100 -0.174 0.000 1.146 15 T CB -0.401 68.325 68.868 -0.235 0.000 0.865 15 T HN 0.260 nan 8.240 nan 0.000 0.435 16 Y N 1.517 121.723 120.300 -0.157 0.000 2.181 16 Y HA 0.036 4.587 4.550 0.002 0.000 0.288 16 Y C 2.714 178.265 175.900 -0.581 0.000 1.146 16 Y CA 0.438 58.375 58.100 -0.271 0.000 1.164 16 Y CB -1.012 37.340 38.460 -0.180 0.000 0.982 16 Y HN 0.194 nan 8.280 nan 0.000 0.515 17 A N -0.101 122.412 122.820 -0.511 0.000 1.877 17 A HA -0.266 4.055 4.320 0.002 0.000 0.216 17 A C 2.139 179.273 177.584 -0.751 0.000 1.186 17 A CA 1.962 53.297 52.037 -1.170 0.000 0.620 17 A CB -0.779 17.759 19.000 -0.771 0.000 0.822 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 Q N -0.717 118.870 119.800 -0.354 0.000 2.050 18 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 18 Q C 1.710 177.665 176.000 -0.076 0.000 0.980 18 Q CA 1.490 57.231 55.803 -0.103 0.000 0.840 18 Q CB -0.270 28.501 28.738 0.054 0.000 0.898 18 Q HN 0.589 nan 8.270 nan 0.000 0.424 19 D N 0.606 120.896 120.400 -0.184 0.000 2.104 19 D HA -0.150 4.491 4.640 0.002 0.000 0.194 19 D C 1.783 177.873 176.300 -0.351 0.000 0.994 19 D CA 1.107 54.984 54.000 -0.205 0.000 0.830 19 D CB -0.135 40.539 40.800 -0.210 0.000 0.959 19 D HN 0.203 nan 8.370 nan 0.000 0.452 20 I N -0.215 120.017 120.570 -0.564 0.000 2.252 20 I HA -0.221 3.950 4.170 0.002 0.000 0.245 20 I C 2.134 178.238 176.117 -0.021 0.000 1.102 20 I CA 0.504 61.527 61.300 -0.461 0.000 1.385 20 I CB -0.177 37.538 38.000 -0.475 0.000 1.064 20 I HN -0.064 nan 8.210 nan 0.000 0.414 21 F N 1.675 121.531 119.950 -0.156 0.000 2.134 21 F HA -0.168 4.360 4.527 0.002 0.000 0.299 21 F C 2.145 178.021 175.800 0.126 0.000 1.097 21 F CA 1.534 59.571 58.000 0.062 0.000 1.264 21 F CB -0.457 38.514 39.000 -0.049 0.000 1.001 21 F HN -0.101 nan 8.300 nan 0.000 0.479 22 L N -0.245 120.964 121.223 -0.023 0.000 2.046 22 L HA -0.194 4.148 4.340 0.002 0.000 0.208 22 L C 2.785 179.602 176.870 -0.089 0.000 1.077 22 L CA 1.184 55.949 54.840 -0.125 0.000 0.747 22 L CB -1.206 40.817 42.059 -0.060 0.000 0.896 22 L HN 0.198 nan 8.230 nan 0.000 0.432 23 A N -0.035 122.782 122.820 -0.006 0.000 1.908 23 A HA -0.290 4.031 4.320 0.002 0.000 0.218 23 A C 2.176 179.820 177.584 0.100 0.000 1.181 23 A CA 1.824 53.893 52.037 0.053 0.000 0.627 23 A CB -0.854 18.214 19.000 0.114 0.000 0.818 23 A HN 0.431 nan 8.150 nan 0.000 0.445 24 F N 0.650 120.608 119.950 0.014 0.000 2.102 24 F HA -0.119 4.409 4.527 0.002 0.000 0.298 24 F C 1.873 177.727 175.800 0.091 0.000 1.105 24 F CA 1.722 59.798 58.000 0.127 0.000 1.239 24 F CB -0.456 38.647 39.000 0.171 0.000 0.991 24 F HN 0.135 nan 8.300 nan 0.000 0.474 25 L N 0.178 121.187 121.223 -0.358 0.000 2.093 25 L HA -0.213 4.128 4.340 0.002 0.000 0.208 25 L C 2.184 178.888 176.870 -0.276 0.000 1.085 25 L CA 1.136 55.699 54.840 -0.461 0.000 0.755 25 L CB -0.823 40.933 42.059 -0.505 0.000 0.904 25 L HN 0.206 nan 8.230 nan 0.000 0.435 26 N N 0.181 118.758 118.700 -0.206 0.000 2.300 26 N HA -0.156 4.585 4.740 0.002 0.000 0.179 26 N C 1.781 177.181 175.510 -0.183 0.000 1.016 26 N CA 0.952 53.906 53.050 -0.161 0.000 0.876 26 N CB 0.043 38.458 38.487 -0.120 0.000 0.979 26 N HN 0.324 nan 8.380 nan 0.000 0.432 27 K N -0.163 120.096 120.400 -0.235 0.000 2.155 27 K HA -0.061 4.260 4.320 0.002 0.000 0.203 27 K C -0.245 175.969 176.600 -0.643 0.000 1.052 27 K CA 0.948 56.968 56.287 -0.444 0.000 0.948 27 K CB 0.171 32.356 32.500 -0.526 0.000 0.728 27 K HN 0.098 nan 8.250 nan 0.000 0.448 28 Y N -0.206 119.984 120.300 -0.183 0.000 2.658 28 Y HA 0.292 4.843 4.550 0.002 0.000 0.362 28 Y C -2.219 173.549 175.900 -0.220 0.000 1.017 28 Y CA -2.522 55.462 58.100 -0.193 0.000 1.134 28 Y CB 1.380 39.691 38.460 -0.249 0.000 1.144 28 Y HN 0.099 nan 8.280 nan 0.000 0.655 29 P HA -0.127 nan 4.420 nan 0.000 0.219 29 P C 0.384 177.681 177.300 -0.006 0.000 1.146 29 P CA 1.582 64.650 63.100 -0.054 0.000 0.808 29 P CB 0.385 32.055 31.700 -0.049 0.000 0.779 30 D N -0.903 119.511 120.400 0.025 0.000 2.348 30 D HA -0.097 4.544 4.640 0.002 0.000 0.216 30 D C 1.618 177.952 176.300 0.057 0.000 0.970 30 D CA 0.513 54.531 54.000 0.030 0.000 0.889 30 D CB -0.370 40.450 40.800 0.033 0.000 0.912 30 D HN 0.165 nan 8.370 nan 0.000 0.524 31 E N 0.511 120.770 120.200 0.098 0.000 2.409 31 E HA -0.066 4.285 4.350 0.002 0.000 0.198 31 E C 1.561 178.414 176.600 0.422 0.000 1.024 31 E CA 0.267 56.824 56.400 0.261 0.000 0.861 31 E CB 0.019 29.765 29.700 0.075 0.000 0.788 31 E HN 0.413 nan 8.360 nan 0.000 0.521 32 R N 0.536 121.202 120.500 0.277 0.000 2.285 32 R HA 0.018 4.359 4.340 0.002 0.000 0.213 32 R C 1.799 178.266 176.300 0.279 0.000 1.068 32 R CA 0.340 56.685 56.100 0.408 0.000 1.004 32 R CB 0.072 30.507 30.300 0.225 0.000 0.873 32 R HN -0.016 nan 8.270 nan 0.000 0.467 33 R N -0.274 120.246 120.500 0.032 0.000 2.285 33 R HA -0.092 4.249 4.340 0.002 0.000 0.213 33 R C 0.989 177.113 176.300 -0.295 0.000 1.068 33 R CA 1.027 57.030 56.100 -0.163 0.000 1.004 33 R CB -0.295 29.832 30.300 -0.289 0.000 0.873 33 R HN 0.372 nan 8.270 nan 0.000 0.467 34 Y N -0.642 119.581 120.300 -0.127 0.000 2.523 34 Y HA 0.141 4.692 4.550 0.002 0.000 0.279 34 Y C 0.432 175.976 175.900 -0.593 0.000 1.139 34 Y CA -0.037 57.814 58.100 -0.416 0.000 1.296 34 Y CB 0.109 38.190 38.460 -0.630 0.000 1.045 34 Y HN -0.178 nan 8.280 nan 0.000 0.538 35 F N 0.124 120.148 119.950 0.123 0.000 2.480 35 F HA 0.446 4.974 4.527 0.002 0.000 0.329 35 F C 0.040 175.724 175.800 -0.192 0.000 1.091 35 F CA -1.660 56.296 58.000 -0.074 0.000 0.972 35 F CB 1.161 40.085 39.000 -0.127 0.000 1.150 35 F HN -0.417 nan 8.300 nan 0.000 0.467 36 K N 1.378 121.713 120.400 -0.108 0.000 2.205 36 K HA 0.158 4.479 4.320 0.002 0.000 0.279 36 K C 0.334 176.827 176.600 -0.177 0.000 1.027 36 K CA -0.442 55.782 56.287 -0.106 0.000 0.932 36 K CB 0.552 33.011 32.500 -0.069 0.000 1.032 36 K HN 0.762 nan 8.250 nan 0.000 0.466 37 N N 2.155 120.835 118.700 -0.033 0.000 2.747 37 N HA -0.203 4.538 4.740 0.002 0.000 0.249 37 N C -0.496 175.159 175.510 0.242 0.000 1.107 37 N CA 0.330 53.417 53.050 0.061 0.000 0.707 37 N CB -0.272 38.249 38.487 0.057 0.000 1.054 37 N HN 0.571 nan 8.380 nan 0.000 0.555 38 Y N -0.777 119.578 120.300 0.092 0.000 2.507 38 Y HA 0.176 4.727 4.550 0.002 0.000 0.263 38 Y C 1.452 177.351 175.900 -0.002 0.000 1.093 38 Y CA 0.485 58.617 58.100 0.053 0.000 1.285 38 Y CB -0.210 38.312 38.460 0.103 0.000 1.115 38 Y HN 0.108 nan 8.280 nan 0.000 0.533 39 V N -1.071 118.942 119.914 0.165 0.000 2.963 39 V HA 0.519 4.640 4.120 0.002 0.000 0.306 39 V C 1.364 177.478 176.094 0.033 0.000 1.077 39 V CA -0.071 62.272 62.300 0.073 0.000 1.124 39 V CB 0.370 32.224 31.823 0.052 0.000 0.987 39 V HN 0.587 nan 8.190 nan 0.000 0.487 40 G N 1.937 110.738 108.800 0.001 0.000 2.160 40 G HA2 -0.243 3.718 3.960 0.002 0.000 0.251 40 G HA3 -0.243 3.718 3.960 0.002 0.000 0.251 40 G C -0.008 174.873 174.900 -0.032 0.000 1.008 40 G CA 0.666 45.758 45.100 -0.015 0.000 0.724 40 G HN 0.948 nan 8.290 nan 0.000 0.514 41 K N 0.322 120.690 120.400 -0.053 0.000 2.371 41 K HA 0.599 4.920 4.320 0.002 0.000 0.251 41 K C 0.527 177.048 176.600 -0.131 0.000 0.934 41 K CA -0.148 56.084 56.287 -0.091 0.000 0.798 41 K CB 1.848 34.285 32.500 -0.106 0.000 1.204 41 K HN 0.335 nan 8.250 nan 0.000 0.427 42 S N 0.687 116.308 115.700 -0.132 0.000 2.624 42 S HA 0.088 4.559 4.470 0.002 0.000 0.263 42 S C 0.523 174.997 174.600 -0.209 0.000 1.287 42 S CA -0.410 57.704 58.200 -0.143 0.000 0.990 42 S CB 0.724 63.859 63.200 -0.109 0.000 0.950 42 S HN 0.525 nan 8.310 nan 0.000 0.561 43 D N 0.770 121.050 120.400 -0.201 0.000 2.133 43 D HA -0.136 4.505 4.640 0.002 0.000 0.192 43 D C 2.106 178.254 176.300 -0.254 0.000 1.001 43 D CA 1.604 55.458 54.000 -0.243 0.000 0.844 43 D CB -0.285 40.420 40.800 -0.158 0.000 0.944 43 D HN 0.541 nan 8.370 nan 0.000 0.447 44 Q N 0.377 120.074 119.800 -0.172 0.000 2.167 44 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 44 Q C 2.101 178.003 176.000 -0.163 0.000 0.970 44 Q CA 0.838 56.555 55.803 -0.143 0.000 0.855 44 Q CB -0.201 28.480 28.738 -0.095 0.000 0.911 44 Q HN 0.554 nan 8.270 nan 0.000 0.438 45 E N 0.485 120.580 120.200 -0.175 0.000 2.072 45 E HA -0.114 4.237 4.350 0.002 0.000 0.191 45 E C 2.203 178.655 176.600 -0.248 0.000 0.985 45 E CA 0.628 56.929 56.400 -0.165 0.000 0.801 45 E CB -0.087 29.534 29.700 -0.132 0.000 0.750 45 E HN 0.249 nan 8.360 nan 0.000 0.452 46 L N 0.985 121.950 121.223 -0.431 0.000 2.046 46 L HA -0.194 4.147 4.340 0.002 0.000 0.208 46 L C 2.308 178.728 176.870 -0.750 0.000 1.077 46 L CA 1.221 55.578 54.840 -0.805 0.000 0.747 46 L CB -0.315 40.889 42.059 -1.426 0.000 0.896 46 L HN 0.031 nan 8.230 nan 0.000 0.432 47 K N -0.879 119.225 120.400 -0.493 0.000 2.442 47 K HA -0.098 4.223 4.320 0.002 0.000 0.198 47 K C 2.095 178.674 176.600 -0.034 0.000 1.042 47 K CA 1.040 57.242 56.287 -0.142 0.000 0.958 47 K CB 0.006 32.455 32.500 -0.085 0.000 0.766 47 K HN 0.123 nan 8.250 nan 0.000 0.474 48 S N 0.122 115.775 115.700 -0.079 0.000 2.535 48 S HA 0.168 4.639 4.470 0.002 0.000 0.214 48 S C 0.591 175.193 174.600 0.003 0.000 0.980 48 S CA -0.306 57.878 58.200 -0.027 0.000 0.907 48 S CB 0.183 63.358 63.200 -0.042 0.000 0.790 48 S HN 0.100 nan 8.310 nan 0.000 0.510 49 M N 1.625 121.227 119.600 0.003 0.000 2.217 49 M HA 0.246 4.727 4.480 0.002 0.000 0.352 49 M C 1.440 177.815 176.300 0.124 0.000 1.376 49 M CA -0.154 55.186 55.300 0.067 0.000 1.107 49 M CB 1.128 33.787 32.600 0.098 0.000 1.723 49 M HN 0.288 nan 8.290 nan 0.000 0.461 50 A N 4.239 127.121 122.820 0.104 0.000 1.972 50 A HA -0.120 4.202 4.320 0.002 0.000 0.219 50 A C 2.000 179.673 177.584 0.148 0.000 1.169 50 A CA 1.463 53.566 52.037 0.110 0.000 0.635 50 A CB -0.261 18.789 19.000 0.083 0.000 0.810 50 A HN 0.864 nan 8.150 nan 0.000 0.446 51 K N -1.670 118.824 120.400 0.156 0.000 2.103 51 K HA -0.067 4.254 4.320 0.002 0.000 0.204 51 K C 1.742 178.458 176.600 0.193 0.000 1.052 51 K CA 1.278 57.651 56.287 0.144 0.000 0.945 51 K CB -0.300 32.202 32.500 0.003 0.000 0.722 51 K HN 0.516 nan 8.250 nan 0.000 0.443 52 F N 1.505 121.512 119.950 0.095 0.000 2.069 52 F HA -0.183 4.345 4.527 0.002 0.000 0.298 52 F C 2.157 177.999 175.800 0.070 0.000 1.113 52 F CA 1.999 60.038 58.000 0.066 0.000 1.214 52 F CB -0.679 38.270 39.000 -0.085 0.000 0.978 52 F HN 0.007 nan 8.300 nan 0.000 0.474 53 G N -0.807 108.099 108.800 0.175 0.000 2.421 53 G HA2 -0.332 3.629 3.960 0.002 0.000 0.216 53 G HA3 -0.332 3.629 3.960 0.002 0.000 0.216 53 G C 1.250 176.157 174.900 0.010 0.000 1.171 53 G CA 1.058 46.188 45.100 0.051 0.000 0.775 53 G HN 0.443 nan 8.290 nan 0.000 0.543 54 D N -0.243 120.212 120.400 0.092 0.000 2.092 54 D HA -0.143 4.498 4.640 0.002 0.000 0.193 54 D C 2.148 178.498 176.300 0.083 0.000 0.994 54 D CA 1.173 55.233 54.000 0.099 0.000 0.828 54 D CB -0.388 40.510 40.800 0.163 0.000 0.963 54 D HN 0.488 nan 8.370 nan 0.000 0.450 55 H N -0.990 118.061 119.070 -0.032 0.000 2.326 55 H HA -0.061 4.496 4.556 0.002 0.000 0.301 55 H C 2.034 177.279 175.328 -0.138 0.000 1.081 55 H CA 1.661 57.679 56.048 -0.049 0.000 1.334 55 H CB -0.099 29.669 29.762 0.010 0.000 1.385 55 H HN 0.226 nan 8.280 nan 0.000 0.504 56 T N 0.813 115.275 114.554 -0.153 0.000 2.788 56 T HA -0.126 4.225 4.350 0.002 0.000 0.268 56 T C 1.786 176.445 174.700 -0.069 0.000 1.044 56 T CA 1.025 62.953 62.100 -0.287 0.000 1.139 56 T CB -0.121 68.404 68.868 -0.572 0.000 0.867 56 T HN 0.429 nan 8.240 nan 0.000 0.454 57 E N 0.892 121.052 120.200 -0.067 0.000 2.058 57 E HA -0.152 4.199 4.350 0.002 0.000 0.194 57 E C 2.437 179.061 176.600 0.039 0.000 0.997 57 E CA 0.879 57.277 56.400 -0.004 0.000 0.801 57 E CB -0.030 29.663 29.700 -0.011 0.000 0.746 57 E HN 0.335 nan 8.360 nan 0.000 0.450 58 K N 0.526 120.924 120.400 -0.002 0.000 2.032 58 K HA -0.135 4.186 4.320 0.002 0.000 0.209 58 K C 2.283 178.882 176.600 -0.001 0.000 1.048 58 K CA 0.827 57.102 56.287 -0.020 0.000 0.927 58 K CB -0.617 31.831 32.500 -0.087 0.000 0.712 58 K HN 0.060 nan 8.250 nan 0.000 0.441 59 V N 0.809 120.722 119.914 -0.001 0.000 2.255 59 V HA -0.240 3.881 4.120 0.002 0.000 0.247 59 V C 2.200 178.254 176.094 -0.066 0.000 1.051 59 V CA 1.843 64.118 62.300 -0.042 0.000 1.018 59 V CB -0.549 31.212 31.823 -0.103 0.000 0.641 59 V HN 0.138 nan 8.190 nan 0.000 0.445 60 F N 0.222 120.120 119.950 -0.087 0.000 2.259 60 F HA -0.058 4.470 4.527 0.001 0.000 0.298 60 F C 2.362 178.155 175.800 -0.011 0.000 1.088 60 F CA 0.977 58.944 58.000 -0.055 0.000 1.358 60 F CB -0.448 38.498 39.000 -0.089 0.000 1.040 60 F HN 0.171 nan 8.300 nan 0.000 0.505 61 N N 0.570 119.352 118.700 0.137 0.000 2.037 61 N HA -0.212 4.529 4.740 0.002 0.000 0.196 61 N C 1.860 177.406 175.510 0.060 0.000 1.034 61 N CA 1.334 54.432 53.050 0.079 0.000 0.861 61 N CB -0.791 37.724 38.487 0.048 0.000 1.039 61 N HN 0.211 nan 8.380 nan 0.000 0.427 62 L N 0.725 121.972 121.223 0.040 0.000 2.109 62 L HA 0.099 4.440 4.340 0.002 0.000 0.207 62 L C 2.216 179.129 176.870 0.071 0.000 1.086 62 L CA 1.237 56.103 54.840 0.045 0.000 0.760 62 L CB -0.604 41.475 42.059 0.033 0.000 0.910 62 L HN 0.173 nan 8.230 nan 0.000 0.437 63 M N -1.591 118.030 119.600 0.036 0.000 2.108 63 M HA -0.254 4.227 4.480 0.002 0.000 0.261 63 M C 1.992 178.397 176.300 0.176 0.000 1.066 63 M CA 1.744 57.105 55.300 0.101 0.000 1.107 63 M CB -0.024 32.507 32.600 -0.116 0.000 1.356 63 M HN 0.285 nan 8.290 nan 0.000 0.406 64 M N -0.023 119.649 119.600 0.120 0.000 2.175 64 M HA -0.157 4.324 4.480 0.002 0.000 0.264 64 M C 1.777 178.115 176.300 0.063 0.000 1.063 64 M CA 1.599 56.961 55.300 0.102 0.000 1.119 64 M CB -1.406 31.248 32.600 0.090 0.000 1.377 64 M HN 0.339 nan 8.290 nan 0.000 0.415 65 E N -0.150 120.092 120.200 0.070 0.000 2.051 65 E HA -0.140 4.211 4.350 0.002 0.000 0.192 65 E C 2.155 178.801 176.600 0.077 0.000 0.991 65 E CA 1.271 57.705 56.400 0.058 0.000 0.799 65 E CB -0.099 29.633 29.700 0.053 0.000 0.748 65 E HN 0.269 nan 8.360 nan 0.000 0.449 66 V N 1.540 121.533 119.914 0.131 0.000 2.343 66 V HA -0.281 3.840 4.120 0.002 0.000 0.247 66 V C 2.395 178.615 176.094 0.210 0.000 1.051 66 V CA 1.862 64.283 62.300 0.201 0.000 1.036 66 V CB -0.776 31.222 31.823 0.292 0.000 0.654 66 V HN 0.300 nan 8.190 nan 0.000 0.451 67 A N -0.177 122.696 122.820 0.087 0.000 1.908 67 A HA -0.300 4.021 4.320 0.002 0.000 0.218 67 A C 2.086 179.613 177.584 -0.095 0.000 1.181 67 A CA 2.214 54.083 52.037 -0.280 0.000 0.627 67 A CB -0.666 18.014 19.000 -0.532 0.000 0.818 67 A HN 0.548 nan 8.150 nan 0.000 0.445 68 D N -0.764 119.605 120.400 -0.051 0.000 2.144 68 D HA -0.067 4.574 4.640 0.002 0.000 0.200 68 D C 2.111 178.420 176.300 0.015 0.000 0.978 68 D CA 0.879 54.863 54.000 -0.027 0.000 0.833 68 D CB -0.161 40.630 40.800 -0.015 0.000 0.961 68 D HN 0.408 nan 8.370 nan 0.000 0.470 69 R N 0.025 120.547 120.500 0.037 0.000 2.276 69 R HA 0.240 4.581 4.340 0.002 0.000 0.203 69 R C 0.829 177.158 176.300 0.049 0.000 1.017 69 R CA 0.151 56.276 56.100 0.042 0.000 1.010 69 R CB 0.103 30.430 30.300 0.046 0.000 0.900 69 R HN 0.043 nan 8.270 nan 0.000 0.469 70 A N 0.978 123.842 122.820 0.072 0.000 2.406 70 A HA 0.198 4.519 4.320 0.002 0.000 0.243 70 A C -0.047 177.553 177.584 0.026 0.000 1.082 70 A CA 0.368 52.447 52.037 0.071 0.000 0.786 70 A CB 0.499 19.569 19.000 0.116 0.000 1.029 70 A HN 0.060 nan 8.150 nan 0.000 0.495 71 T N 1.437 115.989 114.554 -0.004 0.000 2.812 71 T HA 0.486 4.837 4.350 0.002 0.000 0.282 71 T C -0.894 173.765 174.700 -0.069 0.000 0.990 71 T CA 0.007 62.092 62.100 -0.026 0.000 0.960 71 T CB 0.903 69.758 68.868 -0.021 0.000 0.948 71 T HN 0.703 nan 8.240 nan 0.000 0.438 72 D N 1.136 121.480 120.400 -0.093 0.000 2.701 72 D HA -0.185 4.456 4.640 0.002 0.000 0.235 72 D C 0.751 176.903 176.300 -0.247 0.000 1.155 72 D CA 0.741 54.652 54.000 -0.149 0.000 0.649 72 D CB -1.800 38.938 40.800 -0.103 0.000 1.050 72 D HN 0.929 nan 8.370 nan 0.000 0.425 73 C N -2.788 116.288 119.300 -0.374 0.000 4.392 73 C HA -0.209 4.252 4.460 0.002 0.000 0.280 73 C C 0.857 175.775 174.990 -0.119 0.000 1.381 73 C CA 0.312 59.035 59.018 -0.492 0.000 1.871 73 C CB -2.325 24.995 27.740 -0.701 0.000 1.323 73 C HN 0.466 nan 8.230 nan 0.000 0.772 74 V N 2.947 122.815 119.914 -0.077 0.000 2.333 74 V HA 0.395 4.516 4.120 0.002 0.000 0.274 74 V C -1.199 174.908 176.094 0.021 0.000 1.028 74 V CA -0.930 61.344 62.300 -0.044 0.000 0.851 74 V CB 1.231 33.015 31.823 -0.065 0.000 1.000 74 V HN 0.198 nan 8.190 nan 0.000 0.456 75 P HA 0.219 nan 4.420 nan 0.000 0.274 75 P C -0.239 177.071 177.300 0.018 0.000 1.237 75 P CA -0.414 62.741 63.100 0.091 0.000 0.793 75 P CB 1.055 32.786 31.700 0.053 0.000 0.977 76 L N 1.243 122.484 121.223 0.031 0.000 2.485 76 L HA 0.029 4.370 4.340 0.002 0.000 0.275 76 L C 2.056 178.916 176.870 -0.016 0.000 1.207 76 L CA -0.232 54.611 54.840 0.005 0.000 0.855 76 L CB 0.063 42.131 42.059 0.015 0.000 1.114 76 L HN 0.467 nan 8.230 nan 0.000 0.485 77 A N 2.239 125.043 122.820 -0.026 0.000 1.940 77 A HA -0.204 4.117 4.320 0.002 0.000 0.219 77 A C 2.334 179.899 177.584 -0.031 0.000 1.176 77 A CA 2.070 54.085 52.037 -0.038 0.000 0.631 77 A CB -0.612 18.366 19.000 -0.036 0.000 0.814 77 A HN 0.913 nan 8.150 nan 0.000 0.446 78 S N -0.216 115.473 115.700 -0.018 0.000 2.402 78 S HA -0.166 4.305 4.470 0.002 0.000 0.229 78 S C 1.456 176.051 174.600 -0.008 0.000 1.021 78 S CA 1.320 59.512 58.200 -0.013 0.000 0.974 78 S CB -0.429 62.767 63.200 -0.006 0.000 0.800 78 S HN 0.517 nan 8.310 nan 0.000 0.484 79 D N 2.285 122.685 120.400 -0.000 0.000 2.117 79 D HA 0.095 4.736 4.640 0.002 0.000 0.198 79 D C 2.303 178.597 176.300 -0.010 0.000 0.982 79 D CA 1.382 55.389 54.000 0.012 0.000 0.828 79 D CB -0.592 40.233 40.800 0.042 0.000 0.967 79 D HN 0.533 nan 8.370 nan 0.000 0.464 80 A N 1.290 124.084 122.820 -0.044 0.000 1.902 80 A HA -0.207 4.114 4.320 0.002 0.000 0.217 80 A C 1.998 179.537 177.584 -0.076 0.000 1.181 80 A CA 1.384 53.366 52.037 -0.093 0.000 0.623 80 A CB -0.496 18.430 19.000 -0.124 0.000 0.818 80 A HN 0.121 nan 8.150 nan 0.000 0.443 81 N N 0.008 118.677 118.700 -0.051 0.000 2.061 81 N HA -0.128 4.613 4.740 0.002 0.000 0.193 81 N C 1.756 177.254 175.510 -0.020 0.000 1.030 81 N CA 2.056 55.084 53.050 -0.037 0.000 0.856 81 N CB -1.066 37.404 38.487 -0.028 0.000 1.023 81 N HN 0.498 nan 8.380 nan 0.000 0.424 82 T N 1.934 116.482 114.554 -0.010 0.000 2.684 82 T HA -0.060 4.291 4.350 0.002 0.000 0.267 82 T C 2.089 176.803 174.700 0.024 0.000 1.036 82 T CA 0.849 62.950 62.100 0.002 0.000 1.148 82 T CB -0.312 68.559 68.868 0.006 0.000 0.863 82 T HN 0.164 nan 8.240 nan 0.000 0.436 83 L N 0.591 121.842 121.223 0.047 0.000 2.141 83 L HA -0.050 4.291 4.340 0.002 0.000 0.209 83 L C 2.615 179.600 176.870 0.191 0.000 1.094 83 L CA 0.710 55.648 54.840 0.163 0.000 0.763 83 L CB -0.602 41.509 42.059 0.087 0.000 0.908 83 L HN 0.153 nan 8.230 nan 0.000 0.437 84 V N -0.908 119.024 119.914 0.031 0.000 2.453 84 V HA -0.197 3.924 4.120 0.002 0.000 0.247 84 V C 2.321 178.444 176.094 0.048 0.000 1.048 84 V CA 1.346 63.656 62.300 0.016 0.000 1.049 84 V CB -0.366 31.430 31.823 -0.046 0.000 0.672 84 V HN 0.455 nan 8.190 nan 0.000 0.457 85 Q N -1.024 118.791 119.800 0.025 0.000 2.424 85 Q HA 0.209 4.550 4.340 0.002 0.000 0.204 85 Q C 0.928 176.926 176.000 -0.002 0.000 0.933 85 Q CA 0.108 55.916 55.803 0.009 0.000 0.929 85 Q CB -0.012 28.723 28.738 -0.004 0.000 1.037 85 Q HN 0.536 nan 8.270 nan 0.000 0.511 86 M N 1.131 120.720 119.600 -0.018 0.000 2.260 86 M HA -0.059 4.422 4.480 0.002 0.000 0.348 86 M C 1.368 177.625 176.300 -0.071 0.000 1.342 86 M CA 0.518 55.758 55.300 -0.099 0.000 1.040 86 M CB 0.499 32.923 32.600 -0.293 0.000 1.810 86 M HN -0.095 nan 8.290 nan 0.000 0.453 87 K N 2.137 122.501 120.400 -0.059 0.000 2.152 87 K HA -0.211 4.110 4.320 0.002 0.000 0.206 87 K C 1.437 178.026 176.600 -0.018 0.000 1.048 87 K CA 1.635 57.907 56.287 -0.025 0.000 0.933 87 K CB 0.003 32.491 32.500 -0.020 0.000 0.721 87 K HN 0.692 nan 8.250 nan 0.000 0.447 88 Q N -0.728 119.029 119.800 -0.072 0.000 2.436 88 Q HA -0.076 4.265 4.340 0.002 0.000 0.209 88 Q C 0.621 176.667 176.000 0.076 0.000 0.965 88 Q CA 0.894 56.674 55.803 -0.038 0.000 0.910 88 Q CB 0.104 28.788 28.738 -0.091 0.000 0.980 88 Q HN 0.533 nan 8.270 nan 0.000 0.491 89 H N -1.104 117.973 119.070 0.012 0.000 2.542 89 H HA 0.129 4.686 4.556 0.002 0.000 0.283 89 H C 1.706 177.045 175.328 0.018 0.000 1.059 89 H CA 0.120 56.179 56.048 0.019 0.000 1.162 89 H CB 0.683 30.496 29.762 0.085 0.000 1.539 89 H HN 0.253 nan 8.280 nan 0.000 0.543 90 S N 0.512 116.284 115.700 0.120 0.000 2.399 90 S HA -0.183 4.288 4.470 0.002 0.000 0.231 90 S C 2.091 176.735 174.600 0.072 0.000 1.022 90 S CA 1.335 59.582 58.200 0.078 0.000 0.983 90 S CB -0.210 63.021 63.200 0.052 0.000 0.803 90 S HN 0.405 nan 8.310 nan 0.000 0.480 91 S N 0.667 116.415 115.700 0.081 0.000 2.575 91 S HA 0.390 4.861 4.470 0.002 0.000 0.215 91 S C 0.476 175.121 174.600 0.075 0.000 0.966 91 S CA -0.691 57.569 58.200 0.100 0.000 0.911 91 S CB -0.574 62.724 63.200 0.164 0.000 0.780 91 S HN 0.475 nan 8.310 nan 0.000 0.514 92 L N 2.555 123.780 121.223 0.004 0.000 2.418 92 L HA 0.486 4.827 4.340 0.002 0.000 0.265 92 L C 0.803 177.689 176.870 0.027 0.000 1.143 92 L CA -0.482 54.315 54.840 -0.072 0.000 0.809 92 L CB 1.092 43.084 42.059 -0.110 0.000 1.124 92 L HN 0.297 nan 8.230 nan 0.000 0.456 93 T N -4.089 110.485 114.554 0.034 0.000 2.910 93 T HA 0.228 4.579 4.350 0.002 0.000 0.287 93 T C 1.031 175.802 174.700 0.119 0.000 1.050 93 T CA -0.047 62.088 62.100 0.059 0.000 1.011 93 T CB 1.533 70.430 68.868 0.048 0.000 1.195 93 T HN 0.738 nan 8.240 nan 0.000 0.540 94 T N -1.843 112.749 114.554 0.064 0.000 2.849 94 T HA -0.002 4.349 4.350 0.002 0.000 0.270 94 T C 2.272 177.052 174.700 0.133 0.000 1.066 94 T CA 1.472 63.615 62.100 0.071 0.000 1.130 94 T CB -1.311 67.540 68.868 -0.027 0.000 0.864 94 T HN 0.903 nan 8.240 nan 0.000 0.481 95 G N 1.740 110.590 108.800 0.083 0.000 2.442 95 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 95 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 95 G C 1.506 176.431 174.900 0.042 0.000 1.141 95 G CA 0.938 46.074 45.100 0.060 0.000 0.763 95 G HN 0.647 nan 8.290 nan 0.000 0.554 96 N N 0.053 118.771 118.700 0.029 0.000 2.120 96 N HA -0.071 4.670 4.740 0.002 0.000 0.188 96 N C 1.835 177.235 175.510 -0.183 0.000 1.024 96 N CA 1.292 54.285 53.050 -0.096 0.000 0.852 96 N CB -0.313 37.996 38.487 -0.296 0.000 1.003 96 N HN 0.403 nan 8.380 nan 0.000 0.424 97 F N 1.144 121.031 119.950 -0.105 0.000 2.163 97 F HA -0.048 4.480 4.527 0.002 0.000 0.297 97 F C 2.563 178.407 175.800 0.073 0.000 1.094 97 F CA 0.728 58.699 58.000 -0.049 0.000 1.290 97 F CB -0.210 38.773 39.000 -0.030 0.000 1.017 97 F HN 0.046 nan 8.300 nan 0.000 0.483 98 E N 1.474 121.800 120.200 0.210 0.000 2.049 98 E HA -0.260 4.091 4.350 0.002 0.000 0.198 98 E C 2.002 178.681 176.600 0.132 0.000 1.007 98 E CA 1.710 58.204 56.400 0.157 0.000 0.809 98 E CB -0.155 29.599 29.700 0.089 0.000 0.749 98 E HN 0.397 nan 8.360 nan 0.000 0.450 99 K N 0.164 120.563 120.400 -0.002 0.000 2.057 99 K HA -0.170 4.151 4.320 0.002 0.000 0.207 99 K C 2.325 178.978 176.600 0.089 0.000 1.049 99 K CA 1.155 57.356 56.287 -0.144 0.000 0.931 99 K CB -0.334 31.802 32.500 -0.606 0.000 0.714 99 K HN 0.081 nan 8.250 nan 0.000 0.440 100 L N 0.599 121.677 121.223 -0.241 0.000 2.013 100 L HA -0.170 4.171 4.340 0.002 0.000 0.212 100 L C 1.856 178.553 176.870 -0.289 0.000 1.073 100 L CA 1.783 56.228 54.840 -0.658 0.000 0.753 100 L CB -0.471 40.963 42.059 -1.041 0.000 0.890 100 L HN 0.063 nan 8.230 nan 0.000 0.432 101 F N -1.861 118.091 119.950 0.003 0.000 2.367 101 F HA -0.084 4.444 4.527 0.002 0.000 0.298 101 F C 2.276 178.176 175.800 0.166 0.000 1.094 101 F CA 1.016 59.078 58.000 0.105 0.000 1.409 101 F CB -0.505 38.561 39.000 0.110 0.000 1.064 101 F HN -0.124 nan 8.300 nan 0.000 0.528 102 V N 0.021 120.132 119.914 0.329 0.000 2.295 102 V HA -0.339 3.782 4.120 0.002 0.000 0.246 102 V C 2.580 178.858 176.094 0.307 0.000 1.049 102 V CA 1.950 64.439 62.300 0.316 0.000 1.024 102 V CB -1.253 30.785 31.823 0.359 0.000 0.648 102 V HN 0.356 nan 8.190 nan 0.000 0.447 103 A N -0.449 122.589 122.820 0.364 0.000 1.902 103 A HA -0.200 4.121 4.320 0.002 0.000 0.217 103 A C 2.251 179.966 177.584 0.218 0.000 1.181 103 A CA 2.117 54.345 52.037 0.319 0.000 0.623 103 A CB -0.579 18.698 19.000 0.461 0.000 0.818 103 A HN 0.513 nan 8.150 nan 0.000 0.443 104 L N -0.213 121.096 121.223 0.142 0.000 2.017 104 L HA -0.151 4.190 4.340 0.002 0.000 0.208 104 L C 2.376 179.327 176.870 0.135 0.000 1.073 104 L CA 1.751 56.634 54.840 0.071 0.000 0.745 104 L CB -0.254 41.776 42.059 -0.050 0.000 0.894 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 V N 0.092 120.133 119.914 0.212 0.000 2.343 105 V HA -0.313 3.808 4.120 0.002 0.000 0.247 105 V C 2.506 178.703 176.094 0.172 0.000 1.051 105 V CA 2.187 64.618 62.300 0.218 0.000 1.036 105 V CB -0.632 31.352 31.823 0.270 0.000 0.654 105 V HN 0.587 nan 8.190 nan 0.000 0.451 106 E N -0.687 119.619 120.200 0.177 0.000 2.077 106 E HA -0.291 4.060 4.350 0.002 0.000 0.193 106 E C 2.183 178.863 176.600 0.133 0.000 0.989 106 E CA 1.788 58.274 56.400 0.144 0.000 0.800 106 E CB -0.278 29.507 29.700 0.141 0.000 0.746 106 E HN 0.727 nan 8.360 nan 0.000 0.452 107 Y N 0.714 121.035 120.300 0.035 0.000 2.145 107 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 107 Y C 2.158 178.060 175.900 0.003 0.000 1.145 107 Y CA 2.042 60.149 58.100 0.011 0.000 1.148 107 Y CB -0.153 38.296 38.460 -0.019 0.000 0.981 107 Y HN 0.026 nan 8.280 nan 0.000 0.507 108 M N -0.203 119.408 119.600 0.019 0.000 2.117 108 M HA -0.233 4.248 4.480 0.002 0.000 0.262 108 M C 2.243 178.584 176.300 0.068 0.000 1.065 108 M CA 1.832 57.095 55.300 -0.062 0.000 1.114 108 M CB -0.329 32.184 32.600 -0.145 0.000 1.361 108 M HN 0.203 nan 8.290 nan 0.000 0.408 109 R N -0.096 120.446 120.500 0.069 0.000 2.115 109 R HA -0.038 4.303 4.340 0.002 0.000 0.230 109 R C 2.026 178.344 176.300 0.030 0.000 1.111 109 R CA 1.347 57.494 56.100 0.078 0.000 0.976 109 R CB -0.309 30.044 30.300 0.087 0.000 0.870 109 R HN 0.347 nan 8.270 nan 0.000 0.445 110 A N 0.421 123.225 122.820 -0.026 0.000 2.218 110 A HA 0.058 4.379 4.320 0.002 0.000 0.209 110 A C 1.057 178.580 177.584 -0.102 0.000 1.168 110 A CA -0.076 51.928 52.037 -0.054 0.000 0.804 110 A CB 0.161 19.129 19.000 -0.053 0.000 0.834 110 A HN 0.172 nan 8.150 nan 0.000 0.482 111 S N -0.889 114.725 115.700 -0.143 0.000 2.600 111 S HA 0.394 4.865 4.470 0.002 0.000 0.265 111 S C 1.241 175.828 174.600 -0.023 0.000 1.325 111 S CA 0.144 58.265 58.200 -0.132 0.000 1.002 111 S CB 1.001 64.157 63.200 -0.072 0.000 0.921 111 S HN 0.497 nan 8.310 nan 0.000 0.554 112 G N 1.177 109.970 108.800 -0.012 0.000 3.233 112 G HA2 0.224 4.185 3.960 0.002 0.000 0.227 112 G HA3 0.224 4.185 3.960 0.002 0.000 0.227 112 G C 0.344 175.230 174.900 -0.024 0.000 1.175 112 G CA -0.089 45.005 45.100 -0.010 0.000 0.781 112 G HN 0.567 nan 8.290 nan 0.000 0.542 113 Q N -0.507 119.271 119.800 -0.038 0.000 2.173 113 Q HA 0.589 4.931 4.340 0.002 0.000 0.186 113 Q C 0.472 176.361 176.000 -0.186 0.000 1.018 113 Q CA -0.251 55.431 55.803 -0.200 0.000 1.064 113 Q CB 1.036 29.441 28.738 -0.555 0.000 1.130 113 Q HN 0.010 nan 8.270 nan 0.000 0.553 114 S N -0.075 115.445 115.700 -0.300 0.000 2.384 114 S HA 0.400 4.871 4.470 0.002 0.000 0.227 114 S C -1.107 173.435 174.600 -0.097 0.000 1.257 114 S CA -0.438 57.682 58.200 -0.133 0.000 1.249 114 S CB -0.515 62.637 63.200 -0.081 0.000 1.018 114 S HN 0.364 nan 8.310 nan 0.000 0.478 115 F N 1.676 121.664 119.950 0.062 0.000 2.506 115 F HA 0.149 4.677 4.527 0.002 0.000 0.351 115 F C 1.164 177.072 175.800 0.181 0.000 1.136 115 F CA -0.305 57.761 58.000 0.110 0.000 1.298 115 F CB 0.434 39.465 39.000 0.053 0.000 1.145 115 F HN 0.203 nan 8.300 nan 0.000 0.593 116 D N 1.702 122.401 120.400 0.497 0.000 2.558 116 D HA 0.082 4.723 4.640 0.002 0.000 0.221 116 D C 0.881 177.494 176.300 0.522 0.000 1.143 116 D CA 0.181 54.424 54.000 0.405 0.000 1.010 116 D CB 0.223 41.226 40.800 0.338 0.000 1.068 116 D HN 0.415 nan 8.370 nan 0.000 0.511 117 S N 1.953 117.904 115.700 0.419 0.000 2.383 117 S HA -0.245 4.226 4.470 0.002 0.000 0.229 117 S C 1.725 176.539 174.600 0.355 0.000 1.030 117 S CA 1.115 59.552 58.200 0.395 0.000 1.002 117 S CB -0.013 63.343 63.200 0.260 0.000 0.829 117 S HN 0.510 nan 8.310 nan 0.000 0.467 118 Q N 1.054 121.002 119.800 0.247 0.000 2.170 118 Q HA 0.012 4.353 4.340 0.002 0.000 0.203 118 Q C 2.410 178.488 176.000 0.129 0.000 0.976 118 Q CA 1.372 57.274 55.803 0.166 0.000 0.858 118 Q CB -0.297 28.507 28.738 0.110 0.000 0.907 118 Q HN 0.369 nan 8.270 nan 0.000 0.433 119 S N -0.633 115.145 115.700 0.130 0.000 2.387 119 S HA -0.114 4.357 4.470 0.002 0.000 0.226 119 S C 1.180 175.719 174.600 -0.102 0.000 1.026 119 S CA 0.776 58.934 58.200 -0.070 0.000 0.972 119 S CB -0.254 62.881 63.200 -0.109 0.000 0.814 119 S HN 0.475 nan 8.310 nan 0.000 0.477 120 W N 1.970 123.439 121.300 0.283 0.000 2.388 120 W HA -0.059 4.602 4.660 0.002 0.000 0.294 120 W C 2.198 178.888 176.519 0.285 0.000 1.212 120 W CA 0.785 58.370 57.345 0.401 0.000 1.271 120 W CB -0.526 29.168 29.460 0.390 0.000 1.126 120 W HN 0.295 nan 8.180 nan 0.000 0.535 121 D N 0.191 120.809 120.400 0.363 0.000 2.097 121 D HA -0.207 4.435 4.640 0.002 0.000 0.195 121 D C 2.124 178.461 176.300 0.061 0.000 0.989 121 D CA 1.521 55.648 54.000 0.213 0.000 0.827 121 D CB -0.184 40.719 40.800 0.172 0.000 0.966 121 D HN -0.016 nan 8.370 nan 0.000 0.456 122 R N -1.231 119.273 120.500 0.008 0.000 2.081 122 R HA -0.115 4.226 4.340 0.002 0.000 0.235 122 R C 2.433 178.644 176.300 -0.149 0.000 1.131 122 R CA 1.270 57.318 56.100 -0.087 0.000 0.960 122 R CB -0.594 29.632 30.300 -0.123 0.000 0.856 122 R HN 0.299 nan 8.270 nan 0.000 0.436 123 F N 0.228 119.972 119.950 -0.344 0.000 2.134 123 F HA -0.095 4.433 4.527 0.002 0.000 0.299 123 F C 1.986 177.510 175.800 -0.461 0.000 1.097 123 F CA 1.736 59.490 58.000 -0.410 0.000 1.264 123 F CB -0.524 38.222 39.000 -0.424 0.000 1.001 123 F HN 0.104 nan 8.300 nan 0.000 0.479 124 G N 0.846 109.242 108.800 -0.674 0.000 2.440 124 G HA2 -0.342 3.619 3.960 0.002 0.000 0.218 124 G HA3 -0.342 3.619 3.960 0.002 0.000 0.218 124 G C 1.561 176.078 174.900 -0.638 0.000 1.154 124 G CA 1.127 45.508 45.100 -1.199 0.000 0.767 124 G HN 0.550 nan 8.290 nan 0.000 0.552 125 K N 0.146 120.341 120.400 -0.342 0.000 2.097 125 K HA 0.021 4.343 4.320 0.002 0.000 0.205 125 K C 2.060 178.504 176.600 -0.260 0.000 1.050 125 K CA 1.364 57.517 56.287 -0.223 0.000 0.938 125 K CB -0.303 32.124 32.500 -0.122 0.000 0.718 125 K HN 0.078 nan 8.250 nan 0.000 0.442 126 N N 1.061 119.579 118.700 -0.303 0.000 2.188 126 N HA -0.121 4.620 4.740 0.002 0.000 0.184 126 N C 1.692 176.992 175.510 -0.350 0.000 1.018 126 N CA 0.878 53.762 53.050 -0.277 0.000 0.858 126 N CB -0.303 38.045 38.487 -0.233 0.000 0.989 126 N HN 0.155 nan 8.380 nan 0.000 0.426 127 L N 0.835 121.725 121.223 -0.556 0.000 2.027 127 L HA -0.042 4.300 4.340 0.002 0.000 0.206 127 L C 2.016 178.638 176.870 -0.413 0.000 1.074 127 L CA 1.211 55.711 54.840 -0.567 0.000 0.745 127 L CB -0.638 40.903 42.059 -0.862 0.000 0.898 127 L HN -0.112 nan 8.230 nan 0.000 0.433 128 V N -0.183 119.513 119.914 -0.364 0.000 2.332 128 V HA -0.296 3.825 4.120 0.002 0.000 0.248 128 V C 2.771 178.739 176.094 -0.211 0.000 1.055 128 V CA 1.855 64.003 62.300 -0.254 0.000 1.038 128 V CB -0.957 30.773 31.823 -0.155 0.000 0.651 128 V HN 0.758 nan 8.190 nan 0.000 0.450 129 S N 0.998 116.583 115.700 -0.192 0.000 2.382 129 S HA -0.156 4.315 4.470 0.002 0.000 0.228 129 S C 2.099 176.608 174.600 -0.151 0.000 1.027 129 S CA 1.355 59.466 58.200 -0.147 0.000 0.991 129 S CB -0.583 62.540 63.200 -0.128 0.000 0.823 129 S HN 0.580 nan 8.310 nan 0.000 0.469 130 A N 2.008 124.719 122.820 -0.183 0.000 1.930 130 A HA 0.181 4.502 4.320 0.002 0.000 0.217 130 A C 2.321 179.799 177.584 -0.177 0.000 1.175 130 A CA 1.269 53.207 52.037 -0.165 0.000 0.627 130 A CB -0.834 18.063 19.000 -0.171 0.000 0.815 130 A HN 0.534 nan 8.150 nan 0.000 0.443 131 L N -0.536 120.544 121.223 -0.239 0.000 2.046 131 L HA -0.182 4.159 4.340 0.002 0.000 0.208 131 L C 2.882 179.643 176.870 -0.181 0.000 1.077 131 L CA 1.538 56.218 54.840 -0.265 0.000 0.747 131 L CB -0.518 41.282 42.059 -0.432 0.000 0.896 131 L HN 0.324 nan 8.230 nan 0.000 0.432 132 S N -0.836 114.771 115.700 -0.154 0.000 2.356 132 S HA -0.221 4.250 4.470 0.002 0.000 0.223 132 S C 2.208 176.756 174.600 -0.086 0.000 1.032 132 S CA 1.685 59.822 58.200 -0.105 0.000 1.005 132 S CB -0.252 62.895 63.200 -0.089 0.000 0.867 132 S HN 0.422 nan 8.310 nan 0.000 0.449 133 S N 1.298 116.944 115.700 -0.090 0.000 2.382 133 S HA -0.031 4.440 4.470 0.002 0.000 0.228 133 S C 1.772 176.332 174.600 -0.067 0.000 1.027 133 S CA 1.099 59.256 58.200 -0.073 0.000 0.991 133 S CB -0.331 62.825 63.200 -0.074 0.000 0.823 133 S HN 0.526 nan 8.310 nan 0.000 0.469 134 A N -0.470 122.302 122.820 -0.081 0.000 2.235 134 A HA 0.484 4.805 4.320 0.002 0.000 0.208 134 A C 1.595 179.142 177.584 -0.061 0.000 1.172 134 A CA 0.923 52.918 52.037 -0.071 0.000 0.786 134 A CB -0.885 18.064 19.000 -0.085 0.000 0.804 134 A HN 1.343 nan 8.150 nan 0.000 0.479 135 G N -1.718 107.045 108.800 -0.062 0.000 2.163 135 G HA2 -0.216 3.745 3.960 0.002 0.000 0.213 135 G HA3 -0.216 3.745 3.960 0.002 0.000 0.213 135 G C 0.199 175.071 174.900 -0.046 0.000 0.991 135 G CA 0.118 45.190 45.100 -0.046 0.000 0.653 135 G HN 0.590 nan 8.290 nan 0.000 0.518 136 M N 1.556 121.115 119.600 -0.068 0.000 2.228 136 M HA 0.453 4.934 4.480 0.002 0.000 0.351 136 M C 0.753 177.026 176.300 -0.046 0.000 1.233 136 M CA -0.199 55.063 55.300 -0.063 0.000 1.129 136 M CB 0.424 32.954 32.600 -0.118 0.000 1.604 136 M HN 0.005 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.388 120.400 -0.020 0.000 2.780 137 K HA 0.000 4.321 4.320 0.002 0.000 0.191 137 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 137 K CB 0.000 32.504 32.500 0.007 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543