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 2qup_1_A DATA FIRST_RESID 24 DATA SEQUENCE GVSFSEVMGK QRDEKAYERL QALMSKIDDQ GKLLSETRTI EELRKYKELV DATA SEQUENCE KEFVGDAVEL GLRLEERXXX NRRGRTKIYK IVKEVDRKLL DLTDAVLAKE DATA SEQUENCE KKGLDILNMV GEIKGLLINI YA 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 24 G C 0.000 174.912 174.900 0.020 0.000 0.946 24 G CA 0.000 45.109 45.100 0.015 0.000 0.502 25 V N 2.195 122.122 119.914 0.022 0.000 2.740 25 V HA 0.481 4.605 4.120 0.007 0.000 0.303 25 V C 1.271 177.391 176.094 0.043 0.000 1.054 25 V CA 0.201 62.515 62.300 0.024 0.000 1.106 25 V CB 1.137 32.970 31.823 0.017 0.000 0.957 25 V HN 0.626 nan 8.190 nan 0.000 0.486 26 S N 3.772 119.498 115.700 0.042 0.000 2.632 26 S HA 0.326 4.800 4.470 0.007 0.000 0.267 26 S C 0.595 175.258 174.600 0.105 0.000 1.276 26 S CA -0.278 57.967 58.200 0.075 0.000 0.998 26 S CB 0.750 63.983 63.200 0.056 0.000 0.953 26 S HN 0.613 nan 8.310 nan 0.000 0.547 27 F N 2.308 122.255 119.950 -0.004 0.000 2.128 27 F HA 0.004 4.531 4.527 -0.001 0.000 0.295 27 F C 2.624 178.421 175.800 -0.005 0.000 1.100 27 F CA 1.938 59.936 58.000 -0.004 0.000 1.260 27 F CB -0.861 38.136 39.000 -0.004 0.000 1.009 27 F HN 0.756 nan 8.300 nan 0.000 0.476 28 S N -0.715 114.926 115.700 -0.098 0.000 2.428 28 S HA -0.180 4.294 4.470 0.007 0.000 0.230 28 S C 2.017 176.515 174.600 -0.171 0.000 1.014 28 S CA 1.052 59.135 58.200 -0.195 0.000 0.957 28 S CB -0.778 62.408 63.200 -0.023 0.000 0.784 28 S HN 0.647 nan 8.310 nan 0.000 0.499 29 E N 0.880 121.017 120.200 -0.104 0.000 2.051 29 E HA -0.104 4.250 4.350 0.007 0.000 0.192 29 E C 1.923 178.452 176.600 -0.118 0.000 0.991 29 E CA 1.499 57.849 56.400 -0.084 0.000 0.799 29 E CB -0.126 29.549 29.700 -0.041 0.000 0.748 29 E HN 0.492 nan 8.360 nan 0.000 0.449 30 V N 1.154 120.978 119.914 -0.150 0.000 2.358 30 V HA -0.257 3.868 4.120 0.007 0.000 0.246 30 V C 2.476 178.442 176.094 -0.212 0.000 1.047 30 V CA 1.245 63.455 62.300 -0.149 0.000 1.035 30 V CB -0.374 31.386 31.823 -0.106 0.000 0.658 30 V HN 0.351 nan 8.190 nan 0.000 0.452 31 M N 0.640 120.013 119.600 -0.378 0.000 2.117 31 M HA -0.082 4.402 4.480 0.007 0.000 0.262 31 M C 2.326 178.503 176.300 -0.203 0.000 1.065 31 M CA 2.026 57.109 55.300 -0.362 0.000 1.114 31 M CB -1.878 30.377 32.600 -0.576 0.000 1.361 31 M HN 0.434 nan 8.290 nan 0.000 0.408 32 G N -0.192 108.505 108.800 -0.172 0.000 2.418 32 G HA2 -0.240 3.725 3.960 0.007 0.000 0.217 32 G HA3 -0.240 3.725 3.960 0.007 0.000 0.217 32 G C 1.860 176.708 174.900 -0.086 0.000 1.158 32 G CA 0.882 45.917 45.100 -0.108 0.000 0.771 32 G HN 0.391 nan 8.290 nan 0.000 0.545 33 K N -0.195 120.151 120.400 -0.089 0.000 2.097 33 K HA -0.047 4.277 4.320 0.007 0.000 0.206 33 K C 2.750 179.310 176.600 -0.067 0.000 1.049 33 K CA 1.232 57.476 56.287 -0.071 0.000 0.933 33 K CB -0.095 32.365 32.500 -0.066 0.000 0.717 33 K HN 0.348 nan 8.250 nan 0.000 0.442 34 Q N -0.264 119.490 119.800 -0.077 0.000 2.123 34 Q HA -0.108 4.236 4.340 0.007 0.000 0.199 34 Q C 2.163 178.131 176.000 -0.053 0.000 0.966 34 Q CA 0.912 56.679 55.803 -0.061 0.000 0.845 34 Q CB 0.023 28.719 28.738 -0.071 0.000 0.907 34 Q HN 0.214 nan 8.270 nan 0.000 0.439 35 R N 0.854 121.316 120.500 -0.064 0.000 2.083 35 R HA -0.182 4.163 4.340 0.007 0.000 0.237 35 R C 1.195 177.468 176.300 -0.044 0.000 1.137 35 R CA 1.860 57.928 56.100 -0.053 0.000 0.951 35 R CB 0.007 30.271 30.300 -0.060 0.000 0.851 35 R HN 0.229 nan 8.270 nan 0.000 0.434 36 D N 0.183 120.556 120.400 -0.045 0.000 2.144 36 D HA -0.153 4.491 4.640 0.007 0.000 0.199 36 D C 1.726 178.013 176.300 -0.021 0.000 0.984 36 D CA 1.141 55.119 54.000 -0.038 0.000 0.834 36 D CB -0.160 40.613 40.800 -0.044 0.000 0.955 36 D HN 0.398 nan 8.370 nan 0.000 0.465 37 E N 0.521 120.707 120.200 -0.024 0.000 2.051 37 E HA -0.127 4.228 4.350 0.007 0.000 0.192 37 E C 1.947 178.573 176.600 0.042 0.000 0.991 37 E CA 0.928 57.330 56.400 0.005 0.000 0.799 37 E CB 0.199 29.890 29.700 -0.014 0.000 0.748 37 E HN 0.151 nan 8.360 nan 0.000 0.449 38 K N -0.120 120.281 120.400 0.003 0.000 2.057 38 K HA -0.093 4.231 4.320 0.007 0.000 0.206 38 K C 2.124 178.706 176.600 -0.030 0.000 1.050 38 K CA 0.930 57.211 56.287 -0.010 0.000 0.935 38 K CB -0.078 32.408 32.500 -0.022 0.000 0.715 38 K HN 0.070 nan 8.250 nan 0.000 0.439 39 A N 0.766 123.562 122.820 -0.040 0.000 1.902 39 A HA -0.215 4.110 4.320 0.007 0.000 0.217 39 A C 2.044 179.554 177.584 -0.122 0.000 1.181 39 A CA 1.301 53.288 52.037 -0.083 0.000 0.623 39 A CB -0.763 18.189 19.000 -0.080 0.000 0.818 39 A HN 0.413 nan 8.150 nan 0.000 0.443 40 Y N 0.657 120.831 120.300 -0.210 0.000 2.165 40 Y HA -0.207 4.346 4.550 0.006 0.000 0.286 40 Y C 2.252 178.037 175.900 -0.192 0.000 1.155 40 Y CA 2.268 60.206 58.100 -0.270 0.000 1.164 40 Y CB -0.276 38.059 38.460 -0.209 0.000 0.978 40 Y HN 0.480 nan 8.280 nan 0.000 0.513 41 E N -0.500 119.649 120.200 -0.085 0.000 2.072 41 E HA -0.195 4.160 4.350 0.007 0.000 0.191 41 E C 2.365 178.872 176.600 -0.155 0.000 0.985 41 E CA 0.946 57.278 56.400 -0.114 0.000 0.801 41 E CB -0.094 29.597 29.700 -0.015 0.000 0.750 41 E HN 0.426 nan 8.360 nan 0.000 0.452 42 R N 0.320 120.735 120.500 -0.142 0.000 2.081 42 R HA -0.109 4.235 4.340 0.007 0.000 0.235 42 R C 2.451 178.643 176.300 -0.180 0.000 1.131 42 R CA 0.954 56.973 56.100 -0.135 0.000 0.960 42 R CB -0.305 29.922 30.300 -0.122 0.000 0.856 42 R HN 0.213 nan 8.270 nan 0.000 0.436 43 L N 0.644 121.688 121.223 -0.297 0.000 2.127 43 L HA -0.244 4.101 4.340 0.007 0.000 0.211 43 L C 2.488 179.269 176.870 -0.149 0.000 1.089 43 L CA 1.474 56.091 54.840 -0.371 0.000 0.757 43 L CB -0.392 41.279 42.059 -0.646 0.000 0.899 43 L HN 0.332 nan 8.230 nan 0.000 0.434 44 Q N -0.617 119.024 119.800 -0.265 0.000 2.083 44 Q HA -0.141 4.203 4.340 0.007 0.000 0.198 44 Q C 2.455 178.421 176.000 -0.057 0.000 0.969 44 Q CA 1.407 57.101 55.803 -0.181 0.000 0.838 44 Q CB -0.140 28.441 28.738 -0.262 0.000 0.900 44 Q HN 0.553 nan 8.270 nan 0.000 0.436 45 A N 0.806 123.589 122.820 -0.063 0.000 1.902 45 A HA -0.174 4.150 4.320 0.007 0.000 0.217 45 A C 1.998 179.588 177.584 0.010 0.000 1.181 45 A CA 1.023 53.045 52.037 -0.025 0.000 0.623 45 A CB -0.572 18.407 19.000 -0.035 0.000 0.818 45 A HN 0.307 nan 8.150 nan 0.000 0.443 46 L N -1.294 119.948 121.223 0.032 0.000 2.046 46 L HA -0.118 4.227 4.340 0.007 0.000 0.208 46 L C 2.384 179.336 176.870 0.137 0.000 1.077 46 L CA 2.433 57.332 54.840 0.098 0.000 0.747 46 L CB -0.660 41.486 42.059 0.145 0.000 0.896 46 L HN 0.447 nan 8.230 nan 0.000 0.432 47 M N -1.579 118.127 119.600 0.176 0.000 2.229 47 M HA -0.137 4.348 4.480 0.007 0.000 0.264 47 M C 2.496 178.806 176.300 0.016 0.000 1.063 47 M CA 1.714 57.053 55.300 0.064 0.000 1.114 47 M CB -0.702 31.954 32.600 0.095 0.000 1.387 47 M HN 0.330 nan 8.290 nan 0.000 0.420 48 S N -0.067 115.647 115.700 0.025 0.000 2.348 48 S HA -0.170 4.304 4.470 0.007 0.000 0.221 48 S C 1.939 176.550 174.600 0.019 0.000 1.033 48 S CA 1.633 59.842 58.200 0.015 0.000 1.010 48 S CB -0.135 63.071 63.200 0.010 0.000 0.891 48 S HN 0.596 nan 8.310 nan 0.000 0.442 49 K N 0.530 120.944 120.400 0.023 0.000 2.020 49 K HA -0.082 4.242 4.320 0.007 0.000 0.212 49 K C 2.067 178.686 176.600 0.032 0.000 1.050 49 K CA 1.895 58.197 56.287 0.026 0.000 0.929 49 K CB -0.461 32.054 32.500 0.024 0.000 0.714 49 K HN 0.435 nan 8.250 nan 0.000 0.443 50 I N 1.479 122.058 120.570 0.015 0.000 2.208 50 I HA -0.313 3.862 4.170 0.007 0.000 0.245 50 I C 1.868 178.028 176.117 0.072 0.000 1.097 50 I CA 1.228 62.529 61.300 0.002 0.000 1.363 50 I CB -0.357 37.576 38.000 -0.113 0.000 1.051 50 I HN 0.185 nan 8.210 nan 0.000 0.413 51 D N 0.839 121.261 120.400 0.036 0.000 2.117 51 D HA -0.183 4.461 4.640 0.007 0.000 0.197 51 D C 1.802 178.130 176.300 0.046 0.000 0.987 51 D CA 1.341 55.364 54.000 0.040 0.000 0.829 51 D CB -0.329 40.481 40.800 0.017 0.000 0.961 51 D HN 0.312 nan 8.370 nan 0.000 0.460 52 D N -0.055 120.370 120.400 0.042 0.000 2.144 52 D HA -0.128 4.517 4.640 0.007 0.000 0.200 52 D C 2.011 178.340 176.300 0.048 0.000 0.978 52 D CA 0.731 54.752 54.000 0.035 0.000 0.833 52 D CB -0.110 40.707 40.800 0.028 0.000 0.961 52 D HN 0.112 nan 8.370 nan 0.000 0.470 53 Q N 0.467 120.319 119.800 0.086 0.000 2.245 53 Q HA 0.031 4.376 4.340 0.007 0.000 0.201 53 Q C 1.899 177.974 176.000 0.124 0.000 0.955 53 Q CA 1.431 57.306 55.803 0.120 0.000 0.870 53 Q CB -0.463 28.374 28.738 0.166 0.000 0.945 53 Q HN 0.240 nan 8.270 nan 0.000 0.461 54 G N 0.110 108.991 108.800 0.134 0.000 2.396 54 G HA2 -0.220 3.744 3.960 0.007 0.000 0.214 54 G HA3 -0.220 3.744 3.960 0.007 0.000 0.214 54 G C 1.451 176.292 174.900 -0.098 0.000 1.166 54 G CA 0.738 45.810 45.100 -0.047 0.000 0.793 54 G HN 0.392 nan 8.290 nan 0.000 0.533 55 K N -0.075 120.308 120.400 -0.027 0.000 2.009 55 K HA -0.069 4.256 4.320 0.007 0.000 0.210 55 K C 2.318 178.898 176.600 -0.034 0.000 1.049 55 K CA 1.213 57.481 56.287 -0.031 0.000 0.929 55 K CB -0.562 31.933 32.500 -0.009 0.000 0.714 55 K HN 0.155 nan 8.250 nan 0.000 0.440 56 L N 0.992 122.206 121.223 -0.016 0.000 2.021 56 L HA -0.163 4.181 4.340 0.007 0.000 0.215 56 L C 2.145 178.994 176.870 -0.035 0.000 1.074 56 L CA 1.731 56.562 54.840 -0.015 0.000 0.760 56 L CB -0.931 41.131 42.059 0.006 0.000 0.889 56 L HN 0.465 nan 8.230 nan 0.000 0.433 57 L N -1.438 119.747 121.223 -0.063 0.000 2.083 57 L HA -0.144 4.200 4.340 0.007 0.000 0.209 57 L C 2.608 179.415 176.870 -0.106 0.000 1.083 57 L CA 2.119 56.899 54.840 -0.100 0.000 0.752 57 L CB -1.025 40.913 42.059 -0.202 0.000 0.899 57 L HN 0.366 nan 8.230 nan 0.000 0.433 58 S N -1.093 114.540 115.700 -0.112 0.000 2.399 58 S HA -0.142 4.332 4.470 0.007 0.000 0.231 58 S C 1.866 176.432 174.600 -0.057 0.000 1.022 58 S CA 1.247 59.394 58.200 -0.089 0.000 0.983 58 S CB -0.288 62.862 63.200 -0.083 0.000 0.803 58 S HN 0.598 nan 8.310 nan 0.000 0.480 59 E N 0.468 120.641 120.200 -0.045 0.000 2.060 59 E HA -0.031 4.323 4.350 0.007 0.000 0.189 59 E C 2.472 179.056 176.600 -0.027 0.000 0.974 59 E CA 1.670 58.051 56.400 -0.031 0.000 0.808 59 E CB -0.826 28.861 29.700 -0.023 0.000 0.768 59 E HN 0.812 nan 8.360 nan 0.000 0.453 60 T N -1.737 112.800 114.554 -0.028 0.000 2.866 60 T HA 0.025 4.380 4.350 0.007 0.000 0.250 60 T C 0.885 175.570 174.700 -0.024 0.000 1.033 60 T CA 0.489 62.576 62.100 -0.021 0.000 1.145 60 T CB 0.057 68.916 68.868 -0.015 0.000 0.866 60 T HN 0.079 nan 8.240 nan 0.000 0.434 61 R N 1.782 122.262 120.500 -0.034 0.000 3.527 61 R HA -0.107 4.237 4.340 0.007 0.000 0.288 61 R C -0.329 175.957 176.300 -0.024 0.000 1.146 61 R CA 0.639 56.717 56.100 -0.036 0.000 0.778 61 R CB -2.819 27.460 30.300 -0.035 0.000 1.289 61 R HN 0.835 nan 8.270 nan 0.000 0.454 62 T N -3.498 111.045 114.554 -0.018 0.000 2.945 62 T HA 0.614 4.968 4.350 0.007 0.000 0.286 62 T C 1.398 176.096 174.700 -0.003 0.000 1.025 62 T CA -1.014 61.081 62.100 -0.008 0.000 1.039 62 T CB 1.603 70.469 68.868 -0.004 0.000 1.068 62 T HN 0.096 nan 8.240 nan 0.000 0.497 63 I N 0.499 121.071 120.570 0.002 0.000 2.493 63 I HA -0.070 4.105 4.170 0.007 0.000 0.254 63 I C 2.777 178.904 176.117 0.018 0.000 1.160 63 I CA 1.154 62.460 61.300 0.010 0.000 1.445 63 I CB -0.318 37.688 38.000 0.010 0.000 1.086 63 I HN 0.880 nan 8.210 nan 0.000 0.433 64 E N 0.985 121.194 120.200 0.014 0.000 2.110 64 E HA -0.247 4.108 4.350 0.007 0.000 0.193 64 E C 1.811 178.427 176.600 0.027 0.000 0.988 64 E CA 1.218 57.629 56.400 0.018 0.000 0.804 64 E CB 0.196 29.904 29.700 0.013 0.000 0.745 64 E HN 0.403 nan 8.360 nan 0.000 0.458 65 E N 0.489 120.703 120.200 0.023 0.000 2.170 65 E HA -0.103 4.251 4.350 0.007 0.000 0.191 65 E C 2.074 178.712 176.600 0.062 0.000 0.981 65 E CA 0.180 56.600 56.400 0.033 0.000 0.830 65 E CB -0.357 29.348 29.700 0.009 0.000 0.775 65 E HN 0.236 nan 8.360 nan 0.000 0.470 66 L N 1.462 122.713 121.223 0.047 0.000 1.989 66 L HA -0.192 4.152 4.340 0.007 0.000 0.211 66 L C 2.333 179.275 176.870 0.120 0.000 1.071 66 L CA 1.801 56.691 54.840 0.083 0.000 0.749 66 L CB -0.263 41.823 42.059 0.044 0.000 0.890 66 L HN -0.051 nan 8.230 nan 0.000 0.431 67 R N -0.581 119.963 120.500 0.073 0.000 2.094 67 R HA -0.230 4.115 4.340 0.007 0.000 0.239 67 R C 2.393 178.733 176.300 0.066 0.000 1.137 67 R CA 2.219 58.354 56.100 0.059 0.000 0.943 67 R CB -0.328 29.995 30.300 0.038 0.000 0.850 67 R HN 0.325 nan 8.270 nan 0.000 0.433 68 K N -0.886 119.557 120.400 0.073 0.000 2.057 68 K HA -0.200 4.124 4.320 0.007 0.000 0.207 68 K C 1.972 178.624 176.600 0.087 0.000 1.049 68 K CA 1.469 57.796 56.287 0.067 0.000 0.931 68 K CB -0.245 32.292 32.500 0.062 0.000 0.714 68 K HN 0.157 nan 8.250 nan 0.000 0.440 69 Y N 1.913 122.214 120.300 0.001 0.000 2.097 69 Y HA -0.262 4.293 4.550 0.009 0.000 0.282 69 Y C 1.676 177.577 175.900 0.002 0.000 1.152 69 Y CA 1.769 59.867 58.100 -0.002 0.000 1.136 69 Y CB 0.042 38.497 38.460 -0.008 0.000 0.975 69 Y HN -0.111 nan 8.280 nan 0.000 0.498 70 K N -0.088 120.319 120.400 0.011 0.000 2.211 70 K HA -0.159 4.165 4.320 0.007 0.000 0.203 70 K C 2.035 178.590 176.600 -0.075 0.000 1.050 70 K CA 1.393 57.640 56.287 -0.067 0.000 0.945 70 K CB -0.134 32.398 32.500 0.052 0.000 0.732 70 K HN 0.420 nan 8.250 nan 0.000 0.451 71 E N 0.846 121.025 120.200 -0.036 0.000 2.077 71 E HA -0.154 4.201 4.350 0.007 0.000 0.193 71 E C 1.845 178.420 176.600 -0.041 0.000 0.989 71 E CA 0.950 57.336 56.400 -0.024 0.000 0.800 71 E CB 0.070 29.769 29.700 -0.003 0.000 0.746 71 E HN 0.215 nan 8.360 nan 0.000 0.452 72 L N -0.235 120.941 121.223 -0.078 0.000 2.072 72 L HA -0.132 4.213 4.340 0.007 0.000 0.205 72 L C 2.390 179.210 176.870 -0.084 0.000 1.079 72 L CA 0.514 55.311 54.840 -0.072 0.000 0.752 72 L CB -0.239 41.767 42.059 -0.087 0.000 0.906 72 L HN 0.074 nan 8.230 nan 0.000 0.436 73 V N 0.612 120.390 119.914 -0.227 0.000 2.307 73 V HA -0.304 3.820 4.120 0.007 0.000 0.245 73 V C 2.573 178.649 176.094 -0.030 0.000 1.045 73 V CA 2.132 64.305 62.300 -0.212 0.000 1.024 73 V CB -0.534 31.047 31.823 -0.404 0.000 0.651 73 V HN 0.506 nan 8.190 nan 0.000 0.449 74 K N 0.443 120.819 120.400 -0.038 0.000 2.147 74 K HA -0.256 4.069 4.320 0.007 0.000 0.205 74 K C 2.086 178.707 176.600 0.035 0.000 1.049 74 K CA 2.135 58.427 56.287 0.009 0.000 0.936 74 K CB -0.235 32.263 32.500 -0.004 0.000 0.722 74 K HN 0.575 nan 8.250 nan 0.000 0.446 75 E N -0.315 119.904 120.200 0.032 0.000 2.106 75 E HA -0.182 4.172 4.350 0.007 0.000 0.192 75 E C 1.760 178.393 176.600 0.056 0.000 0.984 75 E CA 0.832 57.251 56.400 0.033 0.000 0.806 75 E CB -0.167 29.545 29.700 0.019 0.000 0.750 75 E HN 0.443 nan 8.360 nan 0.000 0.458 76 F N 0.759 120.680 119.950 -0.047 0.000 2.075 76 F HA -0.238 4.295 4.527 0.011 0.000 0.297 76 F C 2.167 177.965 175.800 -0.003 0.000 1.113 76 F CA 1.433 59.413 58.000 -0.033 0.000 1.218 76 F CB -0.312 38.662 39.000 -0.044 0.000 0.984 76 F HN -0.139 nan 8.300 nan 0.000 0.472 77 V N 0.675 120.778 119.914 0.316 0.000 2.250 77 V HA -0.372 3.753 4.120 0.007 0.000 0.250 77 V C 2.736 178.883 176.094 0.089 0.000 1.060 77 V CA 2.132 64.558 62.300 0.210 0.000 1.030 77 V CB -1.799 30.111 31.823 0.145 0.000 0.643 77 V HN 0.606 nan 8.190 nan 0.000 0.445 78 G N -0.396 108.432 108.800 0.046 0.000 2.491 78 G HA2 -0.307 3.657 3.960 0.007 0.000 0.218 78 G HA3 -0.307 3.657 3.960 0.007 0.000 0.218 78 G C 1.253 176.138 174.900 -0.026 0.000 1.180 78 G CA 1.291 46.398 45.100 0.012 0.000 0.774 78 G HN 0.533 nan 8.290 nan 0.000 0.562 79 D N 0.623 120.968 120.400 -0.091 0.000 2.183 79 D HA 0.088 4.732 4.640 0.007 0.000 0.203 79 D C 2.768 178.957 176.300 -0.185 0.000 0.969 79 D CA 1.032 54.938 54.000 -0.157 0.000 0.842 79 D CB -0.342 40.317 40.800 -0.235 0.000 0.957 79 D HN 0.317 nan 8.370 nan 0.000 0.484 80 A N 0.529 123.219 122.820 -0.218 0.000 1.897 80 A HA -0.083 4.241 4.320 0.007 0.000 0.215 80 A C 2.462 180.085 177.584 0.065 0.000 1.181 80 A CA 0.862 52.844 52.037 -0.091 0.000 0.620 80 A CB -0.626 18.386 19.000 0.020 0.000 0.821 80 A HN 0.117 nan 8.150 nan 0.000 0.443 81 V N 0.191 120.146 119.914 0.070 0.000 2.287 81 V HA -0.287 3.837 4.120 0.007 0.000 0.248 81 V C 2.520 178.652 176.094 0.062 0.000 1.053 81 V CA 2.328 64.683 62.300 0.092 0.000 1.027 81 V CB -0.739 31.158 31.823 0.123 0.000 0.646 81 V HN 0.721 nan 8.190 nan 0.000 0.447 82 E N -0.251 119.967 120.200 0.029 0.000 2.051 82 E HA -0.264 4.090 4.350 0.007 0.000 0.192 82 E C 2.206 178.810 176.600 0.006 0.000 0.991 82 E CA 1.607 58.014 56.400 0.013 0.000 0.799 82 E CB -0.113 29.580 29.700 -0.011 0.000 0.748 82 E HN 0.432 nan 8.360 nan 0.000 0.449 83 L N 0.570 121.790 121.223 -0.006 0.000 1.994 83 L HA -0.056 4.288 4.340 0.007 0.000 0.208 83 L C 2.282 179.185 176.870 0.055 0.000 1.071 83 L CA 2.413 57.257 54.840 0.006 0.000 0.745 83 L CB -1.088 40.951 42.059 -0.033 0.000 0.892 83 L HN 0.193 nan 8.230 nan 0.000 0.431 84 G N -0.246 108.613 108.800 0.098 0.000 2.513 84 G HA2 -0.301 3.663 3.960 0.007 0.000 0.219 84 G HA3 -0.301 3.663 3.960 0.007 0.000 0.219 84 G C 1.607 176.522 174.900 0.024 0.000 1.160 84 G CA 1.406 46.557 45.100 0.086 0.000 0.767 84 G HN 0.457 nan 8.290 nan 0.000 0.571 85 L N -0.614 120.617 121.223 0.014 0.000 2.141 85 L HA 0.047 4.391 4.340 0.007 0.000 0.209 85 L C 2.952 179.821 176.870 -0.002 0.000 1.094 85 L CA 0.904 55.741 54.840 -0.006 0.000 0.763 85 L CB -0.307 41.762 42.059 0.016 0.000 0.908 85 L HN 0.172 nan 8.230 nan 0.000 0.437 86 R N 0.366 120.869 120.500 0.005 0.000 2.073 86 R HA -0.067 4.277 4.340 0.007 0.000 0.229 86 R C 2.331 178.628 176.300 -0.004 0.000 1.120 86 R CA 0.935 57.034 56.100 -0.002 0.000 0.967 86 R CB -0.069 30.227 30.300 -0.006 0.000 0.862 86 R HN 0.272 nan 8.270 nan 0.000 0.436 87 L N 0.826 122.052 121.223 0.006 0.000 2.131 87 L HA -0.170 4.175 4.340 0.007 0.000 0.210 87 L C 2.206 179.073 176.870 -0.004 0.000 1.092 87 L CA 1.047 55.891 54.840 0.006 0.000 0.759 87 L CB -0.414 41.665 42.059 0.033 0.000 0.903 87 L HN 0.254 nan 8.230 nan 0.000 0.435 88 E N 0.602 120.796 120.200 -0.010 0.000 2.118 88 E HA -0.213 4.142 4.350 0.007 0.000 0.195 88 E C 1.335 177.923 176.600 -0.019 0.000 0.992 88 E CA 1.138 57.524 56.400 -0.022 0.000 0.804 88 E CB -0.102 29.576 29.700 -0.037 0.000 0.741 88 E HN 0.589 nan 8.360 nan 0.000 0.458 89 E N 0.802 120.992 120.200 -0.016 0.000 2.320 89 E HA 0.033 4.388 4.350 0.007 0.000 0.189 89 E C 0.315 176.906 176.600 -0.015 0.000 1.100 89 E CA -0.062 56.330 56.400 -0.014 0.000 1.009 89 E CB 0.340 30.033 29.700 -0.011 0.000 1.145 89 E HN 0.033 nan 8.360 nan 0.000 0.454 95 R N 0.834 121.321 120.500 -0.022 0.000 2.410 95 R HA 0.438 4.783 4.340 0.007 0.000 0.288 95 R C 0.682 176.962 176.300 -0.033 0.000 1.051 95 R CA -0.144 55.938 56.100 -0.029 0.000 1.021 95 R CB 0.951 31.233 30.300 -0.029 0.000 1.032 95 R HN 0.479 nan 8.270 nan 0.000 0.481 96 R N 0.637 121.111 120.500 -0.042 0.000 2.250 96 R HA 0.177 4.522 4.340 0.007 0.000 0.194 96 R C 0.112 176.378 176.300 -0.058 0.000 0.927 96 R CA 0.432 56.503 56.100 -0.047 0.000 1.052 96 R CB 0.921 31.188 30.300 -0.054 0.000 1.055 96 R HN 0.925 nan 8.270 nan 0.000 0.537 97 G N 0.801 109.558 108.800 -0.072 0.000 2.911 97 G HA2 -0.176 3.788 3.960 0.007 0.000 0.686 97 G HA3 -0.176 3.788 3.960 0.007 0.000 0.686 97 G C -0.172 174.629 174.900 -0.166 0.000 1.136 97 G CA -0.624 44.421 45.100 -0.092 0.000 0.764 97 G HN 0.138 nan 8.290 nan 0.000 0.626 98 R N 0.465 120.832 120.500 -0.222 0.000 2.091 98 R HA -0.091 4.253 4.340 0.007 0.000 0.238 98 R C 2.987 178.962 176.300 -0.542 0.000 1.136 98 R CA 2.314 58.119 56.100 -0.491 0.000 0.959 98 R CB -0.518 29.539 30.300 -0.405 0.000 0.856 98 R HN 0.671 nan 8.270 nan 0.000 0.437 99 T N 1.079 115.516 114.554 -0.194 0.000 2.620 99 T HA -0.290 4.064 4.350 0.007 0.000 0.267 99 T C 1.715 176.390 174.700 -0.042 0.000 1.044 99 T CA 2.040 64.117 62.100 -0.039 0.000 1.161 99 T CB -0.198 68.672 68.868 0.003 0.000 0.862 99 T HN 0.308 nan 8.240 nan 0.000 0.438 100 K N 0.643 120.995 120.400 -0.079 0.000 2.025 100 K HA 0.010 4.334 4.320 0.007 0.000 0.207 100 K C 2.282 178.854 176.600 -0.048 0.000 1.049 100 K CA 1.169 57.427 56.287 -0.049 0.000 0.933 100 K CB -0.352 32.116 32.500 -0.053 0.000 0.714 100 K HN 0.322 nan 8.250 nan 0.000 0.438 101 I N 0.345 120.841 120.570 -0.123 0.000 2.127 101 I HA -0.311 3.864 4.170 0.007 0.000 0.241 101 I C 1.979 178.119 176.117 0.040 0.000 1.075 101 I CA 1.313 62.556 61.300 -0.096 0.000 1.334 101 I CB -0.470 37.398 38.000 -0.221 0.000 1.040 101 I HN 0.218 nan 8.210 nan 0.000 0.405 102 Y N 0.959 121.269 120.300 0.016 0.000 2.224 102 Y HA -0.223 4.330 4.550 0.005 0.000 0.289 102 Y C 2.540 178.448 175.900 0.014 0.000 1.146 102 Y CA 0.901 59.011 58.100 0.016 0.000 1.182 102 Y CB -0.940 37.528 38.460 0.012 0.000 0.983 102 Y HN 0.163 nan 8.280 nan 0.000 0.524 103 K N 0.538 121.035 120.400 0.162 0.000 2.148 103 K HA -0.144 4.181 4.320 0.007 0.000 0.204 103 K C 1.878 178.520 176.600 0.069 0.000 1.050 103 K CA 1.239 57.581 56.287 0.092 0.000 0.942 103 K CB -0.332 32.202 32.500 0.056 0.000 0.724 103 K HN 0.303 nan 8.250 nan 0.000 0.446 104 I N 0.477 121.086 120.570 0.065 0.000 2.233 104 I HA -0.243 3.932 4.170 0.007 0.000 0.243 104 I C 2.204 178.361 176.117 0.067 0.000 1.093 104 I CA 0.628 61.959 61.300 0.051 0.000 1.380 104 I CB -0.129 37.892 38.000 0.036 0.000 1.067 104 I HN -0.100 nan 8.210 nan 0.000 0.413 105 V N 1.114 121.087 119.914 0.098 0.000 2.324 105 V HA -0.333 3.792 4.120 0.007 0.000 0.250 105 V C 2.400 178.535 176.094 0.068 0.000 1.060 105 V CA 1.910 64.269 62.300 0.098 0.000 1.042 105 V CB -0.825 31.077 31.823 0.132 0.000 0.650 105 V HN 0.407 nan 8.190 nan 0.000 0.450 106 K N -0.610 119.830 120.400 0.067 0.000 2.097 106 K HA -0.158 4.166 4.320 0.007 0.000 0.206 106 K C 2.211 178.832 176.600 0.036 0.000 1.049 106 K CA 1.112 57.425 56.287 0.044 0.000 0.933 106 K CB -0.167 32.358 32.500 0.042 0.000 0.717 106 K HN 0.370 nan 8.250 nan 0.000 0.442 107 E N 0.706 120.929 120.200 0.038 0.000 2.208 107 E HA -0.088 4.266 4.350 0.007 0.000 0.193 107 E C 2.083 178.701 176.600 0.029 0.000 0.988 107 E CA 0.557 56.975 56.400 0.029 0.000 0.828 107 E CB 0.028 29.743 29.700 0.026 0.000 0.763 107 E HN 0.028 nan 8.360 nan 0.000 0.478 108 V N 1.217 121.152 119.914 0.034 0.000 2.261 108 V HA -0.272 3.853 4.120 0.007 0.000 0.246 108 V C 2.180 178.294 176.094 0.033 0.000 1.047 108 V CA 2.185 64.505 62.300 0.033 0.000 1.015 108 V CB -0.513 31.333 31.823 0.039 0.000 0.642 108 V HN 0.225 nan 8.190 nan 0.000 0.446 109 D N -0.374 120.045 120.400 0.032 0.000 2.106 109 D HA -0.218 4.426 4.640 0.007 0.000 0.191 109 D C 2.429 178.745 176.300 0.026 0.000 0.997 109 D CA 1.511 55.528 54.000 0.028 0.000 0.834 109 D CB -0.122 40.691 40.800 0.022 0.000 0.956 109 D HN 0.148 nan 8.370 nan 0.000 0.448 110 R N -0.130 120.384 120.500 0.024 0.000 2.112 110 R HA -0.166 4.178 4.340 0.007 0.000 0.242 110 R C 2.168 178.482 176.300 0.023 0.000 1.137 110 R CA 1.357 57.469 56.100 0.021 0.000 0.944 110 R CB -0.196 30.116 30.300 0.019 0.000 0.857 110 R HN 0.183 nan 8.270 nan 0.000 0.435 111 K N 0.557 120.973 120.400 0.027 0.000 2.057 111 K HA -0.121 4.204 4.320 0.007 0.000 0.207 111 K C 2.107 178.734 176.600 0.044 0.000 1.049 111 K CA 0.980 57.286 56.287 0.031 0.000 0.931 111 K CB -0.492 32.027 32.500 0.032 0.000 0.714 111 K HN 0.103 nan 8.250 nan 0.000 0.440 112 L N 0.656 121.911 121.223 0.054 0.000 2.201 112 L HA -0.075 4.269 4.340 0.007 0.000 0.212 112 L C 2.171 179.073 176.870 0.054 0.000 1.105 112 L CA 1.024 55.908 54.840 0.073 0.000 0.775 112 L CB -0.350 41.750 42.059 0.068 0.000 0.913 112 L HN 0.063 nan 8.230 nan 0.000 0.440 113 L N -1.279 119.966 121.223 0.036 0.000 2.109 113 L HA -0.143 4.202 4.340 0.007 0.000 0.207 113 L C 1.912 178.794 176.870 0.021 0.000 1.086 113 L CA 0.719 55.575 54.840 0.026 0.000 0.760 113 L CB -0.486 41.585 42.059 0.020 0.000 0.910 113 L HN 0.193 nan 8.230 nan 0.000 0.437 114 D N -0.115 120.296 120.400 0.020 0.000 2.224 114 D HA -0.134 4.511 4.640 0.007 0.000 0.205 114 D C 1.992 178.297 176.300 0.008 0.000 0.965 114 D CA 0.820 54.827 54.000 0.012 0.000 0.852 114 D CB 0.103 40.910 40.800 0.011 0.000 0.947 114 D HN 0.121 nan 8.370 nan 0.000 0.494 115 L N 0.584 121.816 121.223 0.015 0.000 2.023 115 L HA -0.090 4.254 4.340 0.007 0.000 0.205 115 L C 2.081 178.952 176.870 0.002 0.000 1.073 115 L CA 1.640 56.482 54.840 0.003 0.000 0.745 115 L CB -1.007 41.063 42.059 0.019 0.000 0.900 115 L HN -0.083 nan 8.230 nan 0.000 0.435 116 T N -0.501 114.064 114.554 0.020 0.000 2.649 116 T HA -0.291 4.064 4.350 0.007 0.000 0.268 116 T C 1.541 176.245 174.700 0.006 0.000 1.036 116 T CA 2.025 64.135 62.100 0.017 0.000 1.157 116 T CB -0.599 68.284 68.868 0.025 0.000 0.861 116 T HN 0.428 nan 8.240 nan 0.000 0.445 117 D N 0.706 121.109 120.400 0.005 0.000 2.104 117 D HA -0.021 4.623 4.640 0.007 0.000 0.194 117 D C 2.237 178.535 176.300 -0.004 0.000 0.994 117 D CA 1.220 55.221 54.000 0.001 0.000 0.830 117 D CB -0.295 40.507 40.800 0.002 0.000 0.959 117 D HN 0.410 nan 8.370 nan 0.000 0.452 118 A N -0.372 122.443 122.820 -0.008 0.000 1.930 118 A HA -0.077 4.248 4.320 0.007 0.000 0.217 118 A C 2.341 179.913 177.584 -0.019 0.000 1.175 118 A CA 0.968 52.996 52.037 -0.015 0.000 0.627 118 A CB -0.495 18.493 19.000 -0.020 0.000 0.815 118 A HN 0.183 nan 8.150 nan 0.000 0.443 119 V N -0.526 119.376 119.914 -0.021 0.000 2.548 119 V HA -0.148 3.977 4.120 0.007 0.000 0.249 119 V C 2.342 178.428 176.094 -0.013 0.000 1.055 119 V CA 1.446 63.733 62.300 -0.023 0.000 1.065 119 V CB -0.515 31.293 31.823 -0.026 0.000 0.681 119 V HN 0.455 nan 8.190 nan 0.000 0.462 120 L N -0.018 121.201 121.223 -0.008 0.000 2.240 120 L HA 0.251 4.595 4.340 0.007 0.000 0.211 120 L C 1.504 178.371 176.870 -0.005 0.000 1.106 120 L CA 0.839 55.677 54.840 -0.004 0.000 0.793 120 L CB -1.066 40.993 42.059 -0.000 0.000 0.927 120 L HN 0.286 nan 8.230 nan 0.000 0.446 121 A N -0.915 121.901 122.820 -0.007 0.000 2.366 121 A HA 0.145 4.470 4.320 0.007 0.000 0.249 121 A C 1.434 179.013 177.584 -0.008 0.000 1.084 121 A CA -0.125 51.908 52.037 -0.007 0.000 0.794 121 A CB 0.319 19.315 19.000 -0.007 0.000 1.034 121 A HN 0.240 nan 8.150 nan 0.000 0.491 122 K N 0.258 120.654 120.400 -0.007 0.000 2.007 122 K HA -0.057 4.268 4.320 0.007 0.000 0.206 122 K C 0.953 177.548 176.600 -0.008 0.000 1.047 122 K CA 1.362 57.646 56.287 -0.006 0.000 0.937 122 K CB -0.100 32.397 32.500 -0.005 0.000 0.718 122 K HN 0.870 nan 8.250 nan 0.000 0.438 123 E N 2.046 122.241 120.200 -0.008 0.000 2.373 123 E HA 0.090 4.444 4.350 0.007 0.000 0.263 123 E C -0.866 175.727 176.600 -0.012 0.000 1.073 123 E CA 0.012 56.406 56.400 -0.010 0.000 0.894 123 E CB 1.295 30.990 29.700 -0.009 0.000 1.008 123 E HN -0.028 nan 8.360 nan 0.000 0.420 124 K N 2.083 122.475 120.400 -0.014 0.000 2.713 124 K HA 0.187 4.512 4.320 0.007 0.000 0.304 124 K C -1.302 175.285 176.600 -0.021 0.000 1.240 124 K CA -0.169 56.107 56.287 -0.019 0.000 1.080 124 K CB 0.695 33.184 32.500 -0.019 0.000 1.387 124 K HN 0.393 nan 8.250 nan 0.000 0.527 125 K N 1.256 121.643 120.400 -0.023 0.000 2.234 125 K HA 0.197 4.522 4.320 0.007 0.000 0.277 125 K C 1.123 177.705 176.600 -0.029 0.000 1.038 125 K CA -0.219 56.055 56.287 -0.023 0.000 0.888 125 K CB 1.504 33.992 32.500 -0.019 0.000 1.091 125 K HN 0.746 nan 8.250 nan 0.000 0.467 126 G N 2.919 111.702 108.800 -0.029 0.000 2.475 126 G HA2 -0.235 3.729 3.960 0.007 0.000 0.220 126 G HA3 -0.235 3.729 3.960 0.007 0.000 0.220 126 G C 1.154 176.032 174.900 -0.037 0.000 1.125 126 G CA 0.657 45.736 45.100 -0.036 0.000 0.755 126 G HN 0.488 nan 8.290 nan 0.000 0.565 127 L N 0.565 121.770 121.223 -0.029 0.000 2.131 127 L HA 0.128 4.473 4.340 0.007 0.000 0.206 127 L C 2.112 178.965 176.870 -0.030 0.000 1.087 127 L CA 1.562 56.386 54.840 -0.027 0.000 0.767 127 L CB -0.317 41.730 42.059 -0.020 0.000 0.917 127 L HN 0.052 nan 8.230 nan 0.000 0.441 128 D N -0.167 120.216 120.400 -0.029 0.000 2.123 128 D HA -0.204 4.440 4.640 0.007 0.000 0.196 128 D C 2.340 178.615 176.300 -0.040 0.000 0.992 128 D CA 1.747 55.730 54.000 -0.029 0.000 0.833 128 D CB -0.130 40.655 40.800 -0.025 0.000 0.954 128 D HN 0.381 nan 8.370 nan 0.000 0.455 129 I N 0.395 120.934 120.570 -0.051 0.000 2.163 129 I HA -0.248 3.927 4.170 0.007 0.000 0.243 129 I C 2.408 178.470 176.117 -0.092 0.000 1.085 129 I CA 0.485 61.739 61.300 -0.077 0.000 1.347 129 I CB -0.230 37.718 38.000 -0.087 0.000 1.044 129 I HN 0.016 nan 8.210 nan 0.000 0.408 130 L N 1.474 122.653 121.223 -0.073 0.000 2.013 130 L HA -0.268 4.076 4.340 0.007 0.000 0.212 130 L C 2.230 179.070 176.870 -0.049 0.000 1.073 130 L CA 1.972 56.774 54.840 -0.064 0.000 0.753 130 L CB -1.051 40.981 42.059 -0.045 0.000 0.890 130 L HN 0.263 nan 8.230 nan 0.000 0.432 131 N N -0.930 117.748 118.700 -0.038 0.000 2.120 131 N HA -0.201 4.544 4.740 0.007 0.000 0.188 131 N C 1.876 177.370 175.510 -0.026 0.000 1.024 131 N CA 1.828 54.862 53.050 -0.027 0.000 0.852 131 N CB -0.295 38.180 38.487 -0.021 0.000 1.003 131 N HN 0.434 nan 8.380 nan 0.000 0.424 132 M N 0.567 120.147 119.600 -0.035 0.000 2.117 132 M HA -0.109 4.375 4.480 0.007 0.000 0.262 132 M C 2.216 178.504 176.300 -0.020 0.000 1.065 132 M CA 1.224 56.507 55.300 -0.028 0.000 1.114 132 M CB -0.308 32.269 32.600 -0.039 0.000 1.361 132 M HN 0.070 nan 8.290 nan 0.000 0.408 133 V N -2.436 117.445 119.914 -0.055 0.000 2.809 133 V HA 0.027 4.151 4.120 0.007 0.000 0.256 133 V C 1.963 178.070 176.094 0.022 0.000 1.080 133 V CA 1.945 64.232 62.300 -0.020 0.000 1.102 133 V CB -1.658 30.071 31.823 -0.156 0.000 0.705 133 V HN 0.455 nan 8.190 nan 0.000 0.475 134 G N -0.719 108.079 108.800 -0.005 0.000 2.494 134 G HA2 -0.052 3.913 3.960 0.007 0.000 0.216 134 G HA3 -0.052 3.913 3.960 0.007 0.000 0.216 134 G C 1.433 176.332 174.900 -0.002 0.000 1.140 134 G CA 0.607 45.705 45.100 -0.003 0.000 0.801 134 G HN 0.550 nan 8.290 nan 0.000 0.536 135 E N 0.075 120.275 120.200 -0.000 0.000 2.047 135 E HA -0.068 4.286 4.350 0.007 0.000 0.191 135 E C 2.483 179.085 176.600 0.004 0.000 0.987 135 E CA 0.567 56.967 56.400 0.001 0.000 0.799 135 E CB -0.117 29.584 29.700 0.003 0.000 0.752 135 E HN 0.440 nan 8.360 nan 0.000 0.449 136 I N 1.389 121.971 120.570 0.020 0.000 2.118 136 I HA -0.344 3.830 4.170 0.007 0.000 0.241 136 I C 2.684 178.786 176.117 -0.025 0.000 1.070 136 I CA 1.351 62.664 61.300 0.022 0.000 1.327 136 I CB -0.287 37.767 38.000 0.089 0.000 1.034 136 I HN 0.049 nan 8.210 nan 0.000 0.405 137 K N 1.044 121.427 120.400 -0.029 0.000 2.074 137 K HA -0.203 4.122 4.320 0.007 0.000 0.209 137 K C 2.128 178.686 176.600 -0.070 0.000 1.048 137 K CA 1.808 58.042 56.287 -0.088 0.000 0.926 137 K CB -0.494 31.972 32.500 -0.057 0.000 0.713 137 K HN 0.432 nan 8.250 nan 0.000 0.444 138 G N 1.566 110.345 108.800 -0.034 0.000 2.446 138 G HA2 -0.247 3.717 3.960 0.007 0.000 0.217 138 G HA3 -0.247 3.717 3.960 0.007 0.000 0.217 138 G C 1.554 176.439 174.900 -0.025 0.000 1.168 138 G CA 0.973 46.059 45.100 -0.023 0.000 0.771 138 G HN 0.251 nan 8.290 nan 0.000 0.551 139 L N -0.162 121.048 121.223 -0.020 0.000 2.046 139 L HA -0.004 4.340 4.340 0.007 0.000 0.208 139 L C 2.924 179.789 176.870 -0.008 0.000 1.077 139 L CA 0.517 55.350 54.840 -0.011 0.000 0.747 139 L CB -0.436 41.624 42.059 0.002 0.000 0.896 139 L HN 0.169 nan 8.230 nan 0.000 0.432 140 L N 0.188 121.386 121.223 -0.043 0.000 2.046 140 L HA -0.223 4.121 4.340 0.007 0.000 0.208 140 L C 2.551 179.485 176.870 0.106 0.000 1.077 140 L CA 1.527 56.340 54.840 -0.046 0.000 0.747 140 L CB -0.460 41.370 42.059 -0.381 0.000 0.896 140 L HN 0.373 nan 8.230 nan 0.000 0.432 141 I N -3.203 117.386 120.570 0.033 0.000 2.676 141 I HA -0.141 4.033 4.170 0.007 0.000 0.259 141 I C 1.564 177.566 176.117 -0.192 0.000 1.194 141 I CA 1.128 62.492 61.300 0.107 0.000 1.473 141 I CB -0.482 37.576 38.000 0.097 0.000 1.096 141 I HN 0.205 nan 8.210 nan 0.000 0.443 142 N N 1.585 120.209 118.700 -0.127 0.000 2.515 142 N HA 0.118 4.863 4.740 0.007 0.000 0.185 142 N C 1.733 177.145 175.510 -0.164 0.000 1.109 142 N CA 0.731 53.675 53.050 -0.177 0.000 0.903 142 N CB -0.014 38.422 38.487 -0.085 0.000 0.969 142 N HN 0.490 nan 8.380 nan 0.000 0.450 143 I N 0.422 120.954 120.570 -0.064 0.000 2.142 143 I HA -0.308 3.866 4.170 0.007 0.000 0.240 143 I C 2.218 178.343 176.117 0.014 0.000 1.078 143 I CA 1.333 62.660 61.300 0.045 0.000 1.343 143 I CB -0.250 37.871 38.000 0.202 0.000 1.046 143 I HN 0.161 nan 8.210 nan 0.000 0.405 144 Y N 0.572 120.928 120.300 0.092 0.000 2.314 144 Y HA 0.520 5.074 4.550 0.007 0.000 0.294 144 Y C 0.853 176.779 175.900 0.042 0.000 1.119 144 Y CA 0.174 58.307 58.100 0.056 0.000 1.179 144 Y CB -0.563 37.934 38.460 0.061 0.000 1.025 144 Y HN 0.058 nan 8.280 nan 0.000 0.541 145 A N 0.000 122.600 122.820 -0.367 0.000 2.254 145 A HA 0.000 4.324 4.320 0.007 0.000 0.244 145 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 145 A CB 0.000 19.030 19.000 0.049 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486