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 3a44_1_C DATA FIRST_RESID 2 DATA SEQUENCE HEWALADAIV RTVLDYAQRE GASRVKAVRV VLGELQDVAE DIVKFAMEQL DATA SEQUENCE FAGTIAEGAE IEFVEEEAVF KCRNCNYEWK LKEVKDKFXX XXXXXXXXXX DATA SEQUENCE XXVHAFLACP KCGSHDFEVV KGRGVYVAGI KIEKEG 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.318 175.328 -0.017 0.000 0.993 2 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 2 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 3 E N 0.455 120.747 120.200 0.154 0.000 2.301 3 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 3 E C 2.000 178.681 176.600 0.134 0.000 1.017 3 E CA 3.134 59.593 56.400 0.099 0.000 0.831 3 E CB -0.403 29.344 29.700 0.078 0.000 0.742 3 E HN 0.721 nan 8.360 nan 0.000 0.491 4 W N 0.482 121.936 121.300 0.257 0.000 2.480 4 W HA 0.400 5.060 4.660 -0.000 0.000 0.299 4 W C 2.634 179.263 176.519 0.183 0.000 1.187 4 W CA 0.675 58.142 57.345 0.204 0.000 1.347 4 W CB -0.942 28.604 29.460 0.143 0.000 1.121 4 W HN 0.246 nan 8.180 nan 0.000 0.533 5 A N -0.419 122.538 122.820 0.227 0.000 2.066 5 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 5 A C 2.088 179.644 177.584 -0.047 0.000 1.157 5 A CA 1.599 53.638 52.037 0.003 0.000 0.670 5 A CB -0.546 18.280 19.000 -0.290 0.000 0.804 5 A HN 0.701 nan 8.150 nan 0.000 0.453 6 L N -0.588 120.614 121.223 -0.036 0.000 2.068 6 L HA 0.151 4.491 4.340 -0.000 0.000 0.204 6 L C 2.573 179.429 176.870 -0.024 0.000 1.076 6 L CA 2.008 56.820 54.840 -0.047 0.000 0.753 6 L CB -0.796 41.231 42.059 -0.054 0.000 0.910 6 L HN 0.273 nan 8.230 nan 0.000 0.439 7 A N -1.184 121.636 122.820 -0.001 0.000 2.015 7 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 7 A C 2.034 179.592 177.584 -0.044 0.000 1.163 7 A CA 1.589 53.614 52.037 -0.021 0.000 0.646 7 A CB -0.702 18.292 19.000 -0.010 0.000 0.806 7 A HN 0.504 nan 8.150 nan 0.000 0.448 8 D N -0.248 120.143 120.400 -0.015 0.000 2.183 8 D HA 0.052 4.692 4.640 -0.000 0.000 0.203 8 D C 1.996 178.293 176.300 -0.004 0.000 0.969 8 D CA 1.256 55.251 54.000 -0.009 0.000 0.842 8 D CB -0.047 40.763 40.800 0.015 0.000 0.957 8 D HN 0.350 nan 8.370 nan 0.000 0.484 9 A N -0.187 122.628 122.820 -0.009 0.000 1.975 9 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 9 A C 2.348 179.937 177.584 0.008 0.000 1.170 9 A CA 0.249 52.284 52.037 -0.004 0.000 0.656 9 A CB -0.317 18.672 19.000 -0.019 0.000 0.821 9 A HN 0.215 nan 8.150 nan 0.000 0.449 10 I N -0.287 120.285 120.570 0.003 0.000 2.163 10 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 10 I C 2.254 178.408 176.117 0.061 0.000 1.081 10 I CA 1.082 62.398 61.300 0.027 0.000 1.353 10 I CB -0.259 37.756 38.000 0.026 0.000 1.054 10 I HN 0.120 nan 8.210 nan 0.000 0.407 11 V N 0.692 120.616 119.914 0.018 0.000 2.568 11 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 11 V C 2.496 178.678 176.094 0.145 0.000 1.072 11 V CA 1.736 64.084 62.300 0.080 0.000 1.084 11 V CB -0.847 30.928 31.823 -0.080 0.000 0.676 11 V HN 0.366 nan 8.190 nan 0.000 0.469 12 R N -0.552 119.998 120.500 0.083 0.000 2.119 12 R HA -0.086 4.254 4.340 -0.000 0.000 0.222 12 R C 2.416 178.770 176.300 0.090 0.000 1.088 12 R CA 1.645 57.792 56.100 0.079 0.000 0.984 12 R CB -0.292 30.037 30.300 0.048 0.000 0.884 12 R HN 0.520 nan 8.270 nan 0.000 0.447 13 T N 0.139 114.744 114.554 0.085 0.000 2.812 13 T HA -0.068 4.282 4.350 -0.000 0.000 0.264 13 T C 1.827 176.605 174.700 0.130 0.000 1.042 13 T CA 1.047 63.197 62.100 0.083 0.000 1.140 13 T CB -0.038 68.859 68.868 0.049 0.000 0.870 13 T HN -0.029 nan 8.240 nan 0.000 0.445 14 V N 1.695 121.706 119.914 0.162 0.000 2.229 14 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 14 V C 2.521 178.741 176.094 0.211 0.000 1.042 14 V CA 1.548 63.974 62.300 0.210 0.000 1.000 14 V CB -0.696 31.297 31.823 0.283 0.000 0.637 14 V HN 0.415 nan 8.190 nan 0.000 0.446 15 L N -0.230 121.102 121.223 0.181 0.000 2.079 15 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 15 L C 2.388 179.312 176.870 0.091 0.000 1.081 15 L CA 1.566 56.475 54.840 0.115 0.000 0.752 15 L CB -0.836 41.296 42.059 0.122 0.000 0.896 15 L HN 0.353 nan 8.230 nan 0.000 0.433 16 D N -0.650 119.816 120.400 0.110 0.000 2.104 16 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 16 D C 1.902 178.266 176.300 0.106 0.000 0.994 16 D CA 1.449 55.503 54.000 0.090 0.000 0.830 16 D CB -0.198 40.656 40.800 0.091 0.000 0.959 16 D HN 0.383 nan 8.370 nan 0.000 0.452 17 Y N 1.125 121.436 120.300 0.018 0.000 2.163 17 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 17 Y C 2.252 178.152 175.900 0.001 0.000 1.136 17 Y CA 2.034 60.140 58.100 0.010 0.000 1.147 17 Y CB -0.258 38.210 38.460 0.014 0.000 0.987 17 Y HN -0.047 nan 8.280 nan 0.000 0.509 18 A N 0.346 123.098 122.820 -0.113 0.000 1.892 18 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 18 A C 2.111 179.578 177.584 -0.194 0.000 1.188 18 A CA 2.096 53.999 52.037 -0.224 0.000 0.631 18 A CB -1.113 17.842 19.000 -0.076 0.000 0.822 18 A HN 0.609 nan 8.150 nan 0.000 0.447 19 Q N 0.593 120.336 119.800 -0.096 0.000 1.985 19 Q HA -0.226 4.114 4.340 -0.000 0.000 0.207 19 Q C 1.939 177.884 176.000 -0.093 0.000 0.996 19 Q CA 2.447 58.208 55.803 -0.069 0.000 0.851 19 Q CB -0.456 28.267 28.738 -0.024 0.000 0.921 19 Q HN 0.758 nan 8.270 nan 0.000 0.418 20 R N -0.282 120.164 120.500 -0.090 0.000 2.386 20 R HA 0.008 4.348 4.340 -0.000 0.000 0.216 20 R C 0.084 176.295 176.300 -0.148 0.000 1.119 20 R CA 0.741 56.790 56.100 -0.084 0.000 1.158 20 R CB 0.094 30.374 30.300 -0.033 0.000 1.057 20 R HN 0.116 nan 8.270 nan 0.000 0.489 21 E N -0.118 119.954 120.200 -0.214 0.000 2.743 21 E HA 0.088 4.438 4.350 -0.000 0.000 0.222 21 E C 0.501 176.997 176.600 -0.173 0.000 0.959 21 E CA 0.368 56.616 56.400 -0.253 0.000 1.198 21 E CB 1.254 30.649 29.700 -0.508 0.000 1.100 21 E HN 0.536 nan 8.360 nan 0.000 0.518 22 G N 2.430 111.152 108.800 -0.130 0.000 2.402 22 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.300 22 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.300 22 G C 0.616 175.459 174.900 -0.096 0.000 0.987 22 G CA 0.657 45.702 45.100 -0.093 0.000 0.881 22 G HN 0.420 nan 8.290 nan 0.000 0.512 23 A N -0.378 122.366 122.820 -0.126 0.000 2.425 23 A HA 0.682 5.002 4.320 -0.000 0.000 0.242 23 A C 1.592 179.127 177.584 -0.081 0.000 1.077 23 A CA 0.950 52.921 52.037 -0.110 0.000 0.781 23 A CB 0.443 19.362 19.000 -0.135 0.000 1.020 23 A HN 1.623 nan 8.150 nan 0.000 0.494 24 S N 0.263 115.923 115.700 -0.067 0.000 2.511 24 S HA 0.322 4.792 4.470 -0.000 0.000 0.214 24 S C 0.537 175.100 174.600 -0.061 0.000 0.997 24 S CA 0.222 58.388 58.200 -0.056 0.000 0.908 24 S CB -0.014 63.159 63.200 -0.045 0.000 0.803 24 S HN 0.899 nan 8.310 nan 0.000 0.504 25 R N -0.245 120.213 120.500 -0.070 0.000 2.728 25 R HA 0.405 4.745 4.340 -0.000 0.000 0.259 25 R C -2.504 173.743 176.300 -0.088 0.000 1.057 25 R CA -0.455 55.596 56.100 -0.082 0.000 0.908 25 R CB 1.250 31.509 30.300 -0.068 0.000 1.259 25 R HN 0.082 nan 8.270 nan 0.000 0.472 26 V N 5.684 125.522 119.914 -0.128 0.000 2.311 26 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 26 V C 0.755 176.774 176.094 -0.126 0.000 1.022 26 V CA -0.622 61.601 62.300 -0.128 0.000 0.830 26 V CB 1.381 33.077 31.823 -0.210 0.000 1.012 26 V HN 0.725 nan 8.190 nan 0.000 0.452 27 K N 3.177 123.536 120.400 -0.068 0.000 2.031 27 K HA 0.229 4.549 4.320 -0.000 0.000 0.205 27 K C 0.677 177.250 176.600 -0.045 0.000 1.049 27 K CA 1.288 57.544 56.287 -0.053 0.000 0.939 27 K CB 0.241 32.724 32.500 -0.029 0.000 0.717 27 K HN 0.727 nan 8.250 nan 0.000 0.438 28 A N 0.062 122.867 122.820 -0.026 0.000 2.609 28 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 28 A C -1.452 176.145 177.584 0.021 0.000 1.096 28 A CA -0.678 51.355 52.037 -0.006 0.000 0.684 28 A CB 1.881 20.878 19.000 -0.005 0.000 1.282 28 A HN -0.119 nan 8.150 nan 0.000 0.412 29 V N 0.670 120.612 119.914 0.046 0.000 2.733 29 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 29 V C -0.252 175.886 176.094 0.073 0.000 1.084 29 V CA -0.520 61.828 62.300 0.080 0.000 0.905 29 V CB 1.838 33.762 31.823 0.168 0.000 1.010 29 V HN 0.894 nan 8.190 nan 0.000 0.424 30 R N 3.040 123.580 120.500 0.067 0.000 2.288 30 R HA 0.753 5.093 4.340 -0.000 0.000 0.326 30 R C -1.427 174.944 176.300 0.117 0.000 0.959 30 R CA -0.278 55.871 56.100 0.083 0.000 0.834 30 R CB 1.582 31.907 30.300 0.042 0.000 1.157 30 R HN 0.592 nan 8.270 nan 0.000 0.470 31 V N 4.962 125.012 119.914 0.227 0.000 2.483 31 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 31 V C -0.251 175.900 176.094 0.095 0.000 1.035 31 V CA -0.822 61.588 62.300 0.184 0.000 0.896 31 V CB 1.968 33.961 31.823 0.283 0.000 0.986 31 V HN 0.434 nan 8.190 nan 0.000 0.447 32 V N 5.909 125.818 119.914 -0.009 0.000 2.398 32 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 32 V C -0.583 175.442 176.094 -0.116 0.000 1.026 32 V CA -0.453 61.818 62.300 -0.049 0.000 0.868 32 V CB 1.397 33.196 31.823 -0.041 0.000 0.982 32 V HN 0.614 nan 8.190 nan 0.000 0.443 33 L N 4.141 125.278 121.223 -0.144 0.000 2.381 33 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 33 L C 0.793 177.588 176.870 -0.124 0.000 0.988 33 L CA -0.023 54.715 54.840 -0.170 0.000 0.824 33 L CB 1.676 43.579 42.059 -0.260 0.000 1.263 33 L HN 0.710 nan 8.230 nan 0.000 0.410 34 G N 0.569 109.300 108.800 -0.115 0.000 2.380 34 G HA2 0.082 4.042 3.960 -0.000 0.000 0.242 34 G HA3 0.082 4.042 3.960 -0.000 0.000 0.242 34 G C 0.707 175.549 174.900 -0.097 0.000 1.298 34 G CA -0.203 44.833 45.100 -0.108 0.000 0.878 34 G HN 0.900 nan 8.290 nan 0.000 0.542 35 E N 1.575 121.719 120.200 -0.095 0.000 2.393 35 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 35 E C 1.603 178.169 176.600 -0.057 0.000 1.025 35 E CA 0.609 56.966 56.400 -0.072 0.000 0.856 35 E CB -0.064 29.591 29.700 -0.075 0.000 0.771 35 E HN 0.593 nan 8.360 nan 0.000 0.526 36 L N 0.631 121.812 121.223 -0.069 0.000 2.567 36 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 36 L C 0.762 177.608 176.870 -0.041 0.000 1.119 36 L CA -0.170 54.645 54.840 -0.043 0.000 0.871 36 L CB 0.178 42.209 42.059 -0.048 0.000 1.036 36 L HN 0.034 nan 8.230 nan 0.000 0.459 37 Q N 1.452 121.217 119.800 -0.058 0.000 2.313 37 Q HA 0.006 4.346 4.340 -0.000 0.000 0.266 37 Q C 0.065 176.038 176.000 -0.045 0.000 0.989 37 Q CA 0.221 55.987 55.803 -0.060 0.000 0.890 37 Q CB 1.148 29.833 28.738 -0.089 0.000 1.200 37 Q HN 0.283 nan 8.270 nan 0.000 0.396 38 D N 0.339 120.719 120.400 -0.033 0.000 2.395 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 38 D C 0.694 176.983 176.300 -0.019 0.000 1.146 38 D CA -0.157 53.831 54.000 -0.020 0.000 0.830 38 D CB -0.161 40.633 40.800 -0.010 0.000 0.958 38 D HN 0.207 nan 8.370 nan 0.000 0.501 39 V N -1.972 117.922 119.914 -0.033 0.000 2.834 39 V HA 0.696 4.816 4.120 -0.000 0.000 0.301 39 V C 0.398 176.479 176.094 -0.022 0.000 1.066 39 V CA -1.317 60.967 62.300 -0.026 0.000 1.052 39 V CB 1.154 32.949 31.823 -0.047 0.000 1.021 39 V HN 0.182 nan 8.190 nan 0.000 0.480 40 A N 2.266 125.085 122.820 -0.001 0.000 2.302 40 A HA 0.411 4.731 4.320 -0.000 0.000 0.295 40 A C 0.866 178.472 177.584 0.038 0.000 1.235 40 A CA -0.339 51.706 52.037 0.014 0.000 0.876 40 A CB -0.026 18.981 19.000 0.012 0.000 1.133 40 A HN 1.023 nan 8.150 nan 0.000 0.533 41 E N 1.489 121.725 120.200 0.059 0.000 2.106 41 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 41 E C 0.958 177.729 176.600 0.285 0.000 0.984 41 E CA 1.448 57.943 56.400 0.158 0.000 0.806 41 E CB 0.092 29.919 29.700 0.210 0.000 0.750 41 E HN 0.927 nan 8.360 nan 0.000 0.458 42 D N 0.455 120.960 120.400 0.175 0.000 2.269 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 42 D C 1.732 178.130 176.300 0.163 0.000 0.963 42 D CA 0.673 54.766 54.000 0.155 0.000 0.864 42 D CB -0.285 40.569 40.800 0.091 0.000 0.936 42 D HN 0.271 nan 8.370 nan 0.000 0.505 43 I N 0.215 120.859 120.570 0.123 0.000 2.500 43 I HA -0.146 4.024 4.170 -0.000 0.000 0.252 43 I C 2.194 178.418 176.117 0.179 0.000 1.142 43 I CA 0.284 61.647 61.300 0.105 0.000 1.451 43 I CB 0.207 38.227 38.000 0.033 0.000 1.093 43 I HN -0.091 nan 8.210 nan 0.000 0.430 44 V N 0.951 120.972 119.914 0.180 0.000 2.379 44 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 44 V C 2.366 178.595 176.094 0.224 0.000 1.044 44 V CA 1.642 64.051 62.300 0.181 0.000 1.036 44 V CB -0.611 31.298 31.823 0.143 0.000 0.664 44 V HN 0.351 nan 8.190 nan 0.000 0.453 45 K N -0.582 119.986 120.400 0.281 0.000 2.057 45 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 45 K C 2.113 178.765 176.600 0.086 0.000 1.049 45 K CA 1.794 58.159 56.287 0.129 0.000 0.931 45 K CB -0.358 32.157 32.500 0.025 0.000 0.714 45 K HN 0.435 nan 8.250 nan 0.000 0.440 46 F N 1.650 121.609 119.950 0.016 0.000 2.095 46 F HA -0.226 4.301 4.527 0.000 0.000 0.298 46 F C 2.154 177.942 175.800 -0.019 0.000 1.104 46 F CA 1.611 59.610 58.000 -0.001 0.000 1.232 46 F CB -0.178 38.828 39.000 0.009 0.000 0.987 46 F HN -0.032 nan 8.300 nan 0.000 0.475 47 A N -0.193 122.742 122.820 0.192 0.000 2.066 47 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 47 A C 2.194 179.719 177.584 -0.098 0.000 1.157 47 A CA 1.363 53.442 52.037 0.070 0.000 0.670 47 A CB -0.632 18.439 19.000 0.119 0.000 0.804 47 A HN 0.530 nan 8.150 nan 0.000 0.453 48 M N -0.899 118.612 119.600 -0.148 0.000 2.134 48 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 48 M C 1.961 177.987 176.300 -0.456 0.000 1.076 48 M CA 1.489 56.559 55.300 -0.382 0.000 1.143 48 M CB -0.361 32.023 32.600 -0.361 0.000 1.346 48 M HN 0.455 nan 8.290 nan 0.000 0.421 49 E N 0.027 120.069 120.200 -0.264 0.000 2.171 49 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 49 E C 2.009 178.518 176.600 -0.152 0.000 0.997 49 E CA 0.911 57.225 56.400 -0.143 0.000 0.810 49 E CB -0.162 29.445 29.700 -0.155 0.000 0.738 49 E HN 0.476 nan 8.360 nan 0.000 0.467 50 Q N -0.017 119.637 119.800 -0.244 0.000 2.245 50 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 50 Q C 2.195 178.141 176.000 -0.091 0.000 0.955 50 Q CA 0.719 56.410 55.803 -0.188 0.000 0.870 50 Q CB 0.171 28.773 28.738 -0.226 0.000 0.945 50 Q HN 0.397 nan 8.270 nan 0.000 0.461 51 L N -1.309 119.844 121.223 -0.117 0.000 2.307 51 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 51 L C 1.986 178.904 176.870 0.081 0.000 1.099 51 L CA 0.426 55.229 54.840 -0.061 0.000 0.816 51 L CB -0.252 41.725 42.059 -0.137 0.000 0.952 51 L HN 0.130 nan 8.230 nan 0.000 0.455 52 F N 0.796 120.728 119.950 -0.029 0.000 2.367 52 F HA 0.091 4.618 4.527 0.000 0.000 0.298 52 F C 1.741 177.523 175.800 -0.031 0.000 1.094 52 F CA -0.477 57.508 58.000 -0.024 0.000 1.409 52 F CB 0.065 39.049 39.000 -0.028 0.000 1.064 52 F HN -0.023 nan 8.300 nan 0.000 0.528 53 A N 0.872 123.780 122.820 0.148 0.000 2.553 53 A HA 0.292 4.612 4.320 -0.000 0.000 0.258 53 A C 1.273 178.886 177.584 0.048 0.000 1.069 53 A CA 1.041 53.114 52.037 0.060 0.000 0.767 53 A CB -0.934 18.070 19.000 0.008 0.000 0.997 53 A HN 0.782 nan 8.150 nan 0.000 0.512 54 G N 2.301 111.119 108.800 0.031 0.000 2.279 54 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.223 54 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.223 54 G C 0.546 175.455 174.900 0.016 0.000 1.015 54 G CA 0.443 45.555 45.100 0.019 0.000 0.621 54 G HN 1.166 nan 8.290 nan 0.000 0.506 55 T N 1.293 115.866 114.554 0.030 0.000 2.912 55 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 55 T C 2.080 176.755 174.700 -0.042 0.000 0.989 55 T CA -0.001 62.104 62.100 0.010 0.000 0.995 55 T CB 1.237 70.134 68.868 0.049 0.000 1.077 55 T HN 0.813 nan 8.240 nan 0.000 0.531 56 I N -0.784 119.747 120.570 -0.064 0.000 2.800 56 I HA -0.018 4.152 4.170 -0.000 0.000 0.266 56 I C 1.904 177.916 176.117 -0.174 0.000 1.249 56 I CA 1.129 62.371 61.300 -0.097 0.000 1.458 56 I CB -0.481 37.468 38.000 -0.085 0.000 1.093 56 I HN 0.510 nan 8.210 nan 0.000 0.466 57 A N 0.906 123.554 122.820 -0.286 0.000 2.251 57 A HA 0.063 4.383 4.320 -0.000 0.000 0.209 57 A C 1.087 178.373 177.584 -0.496 0.000 1.187 57 A CA -0.221 51.452 52.037 -0.606 0.000 0.823 57 A CB -0.507 17.683 19.000 -1.351 0.000 0.846 57 A HN 0.627 nan 8.150 nan 0.000 0.486 58 E N -0.239 119.847 120.200 -0.190 0.000 2.465 58 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 58 E C 1.256 177.820 176.600 -0.060 0.000 0.980 58 E CA 0.793 57.164 56.400 -0.048 0.000 0.927 58 E CB -0.044 29.648 29.700 -0.014 0.000 0.934 58 E HN 0.659 nan 8.360 nan 0.000 0.459 59 G N 2.685 111.481 108.800 -0.007 0.000 2.217 59 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 59 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 59 G C 0.387 175.272 174.900 -0.024 0.000 0.990 59 G CA 0.038 45.129 45.100 -0.015 0.000 0.627 59 G HN 0.982 nan 8.290 nan 0.000 0.522 60 A N 0.469 123.253 122.820 -0.062 0.000 2.587 60 A HA 0.511 4.831 4.320 -0.000 0.000 0.235 60 A C 0.769 178.355 177.584 0.003 0.000 1.044 60 A CA 1.683 53.682 52.037 -0.064 0.000 0.754 60 A CB -0.178 18.721 19.000 -0.169 0.000 0.968 60 A HN 2.071 nan 8.150 nan 0.000 0.509 61 E N 2.293 122.485 120.200 -0.014 0.000 2.257 61 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 61 E C -0.347 176.237 176.600 -0.026 0.000 1.049 61 E CA -0.210 56.177 56.400 -0.021 0.000 0.876 61 E CB 0.139 29.823 29.700 -0.027 0.000 1.035 61 E HN 0.589 nan 8.360 nan 0.000 0.419 62 I N 2.836 123.362 120.570 -0.073 0.000 2.307 62 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 62 I C 0.323 176.269 176.117 -0.286 0.000 1.021 62 I CA -0.364 60.837 61.300 -0.165 0.000 1.224 62 I CB 1.453 39.306 38.000 -0.245 0.000 1.376 62 I HN 0.695 nan 8.210 nan 0.000 0.470 63 E N 7.099 127.183 120.200 -0.193 0.000 2.183 63 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 63 E C -1.646 174.969 176.600 0.026 0.000 0.919 63 E CA -0.552 55.770 56.400 -0.129 0.000 0.781 63 E CB 1.698 31.385 29.700 -0.021 0.000 1.140 63 E HN 0.424 nan 8.360 nan 0.000 0.402 64 F N 2.974 122.928 119.950 0.006 0.000 2.482 64 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 64 F C -0.542 175.254 175.800 -0.007 0.000 1.115 64 F CA -1.205 56.795 58.000 -0.000 0.000 0.955 64 F CB 2.044 41.044 39.000 0.001 0.000 1.136 64 F HN 0.179 nan 8.300 nan 0.000 0.452 65 V N 2.682 122.702 119.914 0.176 0.000 2.407 65 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 65 V C -0.142 175.962 176.094 0.017 0.000 1.018 65 V CA -0.958 61.386 62.300 0.074 0.000 0.842 65 V CB 1.479 33.329 31.823 0.046 0.000 0.996 65 V HN 0.766 nan 8.190 nan 0.000 0.426 66 E N 4.121 124.324 120.200 0.006 0.000 2.414 66 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 66 E C -0.231 176.343 176.600 -0.045 0.000 1.000 66 E CA -0.167 56.215 56.400 -0.030 0.000 0.914 66 E CB 0.887 30.574 29.700 -0.022 0.000 0.948 66 E HN 0.786 nan 8.360 nan 0.000 0.444 67 E N 4.515 124.674 120.200 -0.069 0.000 2.063 67 E HA 0.095 4.445 4.350 -0.000 0.000 0.265 67 E C -0.862 175.677 176.600 -0.103 0.000 0.919 67 E CA -0.435 55.915 56.400 -0.082 0.000 0.756 67 E CB 0.731 30.376 29.700 -0.091 0.000 1.120 67 E HN 0.512 nan 8.360 nan 0.000 0.414 68 E N 1.854 121.993 120.200 -0.103 0.000 2.413 68 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 68 E C -0.269 176.206 176.600 -0.207 0.000 1.015 68 E CA -0.158 56.165 56.400 -0.128 0.000 0.916 68 E CB 0.904 30.542 29.700 -0.104 0.000 0.947 68 E HN 0.526 nan 8.360 nan 0.000 0.440 69 A N 2.681 125.342 122.820 -0.266 0.000 2.425 69 A HA 0.366 4.686 4.320 -0.000 0.000 0.249 69 A C -0.403 176.760 177.584 -0.702 0.000 1.084 69 A CA -0.372 51.379 52.037 -0.477 0.000 0.781 69 A CB 0.594 19.299 19.000 -0.492 0.000 1.019 69 A HN 0.340 nan 8.150 nan 0.000 0.490 70 V N 2.427 121.813 119.914 -0.880 0.000 2.733 70 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 70 V C -1.225 174.263 176.094 -1.009 0.000 1.084 70 V CA -0.330 61.454 62.300 -0.860 0.000 0.905 70 V CB 1.444 33.001 31.823 -0.444 0.000 1.010 70 V HN 0.748 nan 8.190 nan 0.000 0.424 71 F N 2.206 121.723 119.950 -0.723 0.000 2.507 71 F HA 0.714 5.241 4.527 -0.000 0.000 0.327 71 F C 0.093 175.454 175.800 -0.732 0.000 1.068 71 F CA -0.959 56.557 58.000 -0.807 0.000 0.965 71 F CB 1.706 39.975 39.000 -1.219 0.000 1.192 71 F HN 0.295 nan 8.300 nan 0.000 0.476 72 K N 1.978 122.276 120.400 -0.171 0.000 2.535 72 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 72 K C -1.156 175.560 176.600 0.194 0.000 0.953 72 K CA -0.553 55.749 56.287 0.024 0.000 0.863 72 K CB 1.326 33.828 32.500 0.003 0.000 1.111 72 K HN 0.945 nan 8.250 nan 0.000 0.431 73 C N 5.679 125.262 119.300 0.471 0.000 2.633 73 C HA 0.150 4.610 4.460 -0.000 0.000 0.415 73 C C 1.508 176.634 174.990 0.226 0.000 1.393 73 C CA -0.239 59.029 59.018 0.417 0.000 1.700 73 C CB -0.494 27.524 27.740 0.465 0.000 2.541 73 C HN 1.006 nan 8.230 nan 0.000 0.603 74 R N 3.570 124.164 120.500 0.158 0.000 2.334 74 R HA 0.059 4.399 4.340 -0.000 0.000 0.220 74 R C 1.026 177.379 176.300 0.087 0.000 0.917 74 R CA 0.789 56.952 56.100 0.104 0.000 1.073 74 R CB -0.411 29.936 30.300 0.077 0.000 1.056 74 R HN 0.804 nan 8.270 nan 0.000 0.506 75 N N 1.154 119.912 118.700 0.097 0.000 2.420 75 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 75 N C 1.305 176.854 175.510 0.066 0.000 1.033 75 N CA 1.011 54.101 53.050 0.067 0.000 0.879 75 N CB 0.308 38.828 38.487 0.054 0.000 1.071 75 N HN 0.394 nan 8.380 nan 0.000 0.437 76 C N -0.570 118.785 119.300 0.092 0.000 2.994 76 C HA 0.506 4.966 4.460 -0.000 0.000 0.284 76 C C 0.055 175.135 174.990 0.151 0.000 1.404 76 C CA -0.933 58.139 59.018 0.089 0.000 1.775 76 C CB -1.555 26.214 27.740 0.049 0.000 2.458 76 C HN 0.358 nan 8.230 nan 0.000 0.593 77 N N 0.677 119.473 118.700 0.160 0.000 2.693 77 N HA -0.267 4.473 4.740 -0.000 0.000 0.250 77 N C -0.488 175.165 175.510 0.238 0.000 1.033 77 N CA 1.376 54.528 53.050 0.169 0.000 0.747 77 N CB -1.171 37.382 38.487 0.111 0.000 0.964 77 N HN 0.923 nan 8.380 nan 0.000 0.540 78 Y N 1.075 121.478 120.300 0.171 0.000 2.313 78 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 78 Y C 0.393 176.527 175.900 0.391 0.000 1.071 78 Y CA -0.673 57.552 58.100 0.209 0.000 1.169 78 Y CB 0.805 39.347 38.460 0.136 0.000 1.192 78 Y HN -0.006 nan 8.280 nan 0.000 0.487 79 E N 6.484 126.534 120.200 -0.250 0.000 2.191 79 E HA 0.328 4.678 4.350 -0.000 0.000 0.278 79 E C -1.568 174.787 176.600 -0.408 0.000 0.972 79 E CA -0.578 55.696 56.400 -0.210 0.000 0.804 79 E CB 1.422 31.032 29.700 -0.150 0.000 1.110 79 E HN 0.712 nan 8.360 nan 0.000 0.394 80 W N 1.781 122.857 121.300 -0.373 0.000 3.118 80 W HA 0.538 5.198 4.660 -0.000 0.000 0.328 80 W C -1.404 175.131 176.519 0.026 0.000 1.239 80 W CA -0.906 56.315 57.345 -0.207 0.000 1.176 80 W CB 0.800 30.207 29.460 -0.089 0.000 1.433 80 W HN 0.157 nan 8.180 nan 0.000 0.562 81 K N 1.629 122.084 120.400 0.092 0.000 2.258 81 K HA 0.454 4.774 4.320 -0.000 0.000 0.236 81 K C 0.388 177.117 176.600 0.215 0.000 1.008 81 K CA -1.063 55.206 56.287 -0.028 0.000 0.869 81 K CB 1.976 34.444 32.500 -0.054 0.000 1.171 81 K HN 0.622 nan 8.250 nan 0.000 0.447 82 L N 2.192 123.522 121.223 0.178 0.000 2.834 82 L HA -0.163 4.177 4.340 -0.000 0.000 0.252 82 L C 2.364 179.343 176.870 0.181 0.000 1.152 82 L CA 0.644 55.639 54.840 0.259 0.000 0.898 82 L CB -1.217 40.957 42.059 0.191 0.000 1.078 82 L HN 0.779 nan 8.230 nan 0.000 0.439 83 K N 0.110 120.609 120.400 0.165 0.000 2.057 83 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 83 K C 1.734 178.413 176.600 0.132 0.000 1.050 83 K CA 1.377 57.739 56.287 0.124 0.000 0.935 83 K CB -0.452 32.113 32.500 0.108 0.000 0.715 83 K HN 0.467 nan 8.250 nan 0.000 0.439 84 E N 0.687 120.995 120.200 0.181 0.000 2.265 84 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 84 E C 2.008 178.674 176.600 0.111 0.000 0.996 84 E CA 1.094 57.580 56.400 0.143 0.000 0.832 84 E CB -0.447 29.352 29.700 0.165 0.000 0.756 84 E HN 0.320 nan 8.360 nan 0.000 0.491 85 V N 1.860 121.851 119.914 0.128 0.000 2.490 85 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 85 V C 2.794 178.929 176.094 0.068 0.000 1.061 85 V CA 2.441 64.798 62.300 0.095 0.000 1.064 85 V CB -0.812 31.074 31.823 0.105 0.000 0.670 85 V HN 0.408 nan 8.190 nan 0.000 0.461 86 K N -0.005 120.437 120.400 0.069 0.000 2.103 86 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 86 K C 1.877 178.503 176.600 0.043 0.000 1.048 86 K CA 2.262 58.580 56.287 0.051 0.000 0.930 86 K CB -1.792 30.738 32.500 0.050 0.000 0.716 86 K HN 0.749 nan 8.250 nan 0.000 0.444 87 D N 0.187 120.615 120.400 0.047 0.000 2.178 87 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 87 D C 2.419 178.736 176.300 0.029 0.000 0.974 87 D CA 2.256 56.278 54.000 0.036 0.000 0.841 87 D CB -0.737 40.085 40.800 0.038 0.000 0.953 87 D HN 0.669 nan 8.370 nan 0.000 0.478 88 K N -0.661 119.759 120.400 0.033 0.000 2.097 88 K HA 0.347 4.667 4.320 -0.000 0.000 0.206 88 K C 1.779 178.392 176.600 0.022 0.000 1.049 88 K CA 1.167 57.469 56.287 0.025 0.000 0.933 88 K CB -1.896 30.622 32.500 0.029 0.000 0.717 88 K HN 1.086 nan 8.250 nan 0.000 0.442 105 H N 0.216 119.297 119.070 0.018 0.000 3.109 105 H HA 0.783 5.339 4.556 -0.000 0.000 0.298 105 H C 0.946 176.289 175.328 0.025 0.000 1.248 105 H CA 0.665 56.726 56.048 0.022 0.000 1.204 105 H CB -0.276 29.499 29.762 0.021 0.000 1.367 105 H HN 1.907 nan 8.280 nan 0.000 0.592 106 A N 0.644 123.478 122.820 0.024 0.000 2.770 106 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 106 A C 0.114 177.717 177.584 0.032 0.000 1.604 106 A CA 0.738 52.789 52.037 0.024 0.000 1.271 106 A CB -1.970 17.041 19.000 0.020 0.000 1.075 106 A HN 1.683 nan 8.150 nan 0.000 0.573 107 F N 0.340 120.313 119.950 0.038 0.000 2.670 107 F HA 0.687 5.214 4.527 -0.000 0.000 0.332 107 F C -0.878 174.958 175.800 0.061 0.000 1.179 107 F CA -0.629 57.404 58.000 0.055 0.000 1.076 107 F CB 0.368 39.411 39.000 0.071 0.000 1.322 107 F HN 1.483 nan 8.300 nan 0.000 0.515 108 L N 0.981 122.237 121.223 0.055 0.000 2.424 108 L HA 1.078 5.418 4.340 -0.000 0.000 0.258 108 L C -0.248 176.649 176.870 0.046 0.000 0.995 108 L CA -0.982 53.888 54.840 0.049 0.000 0.821 108 L CB 1.106 43.173 42.059 0.014 0.000 1.383 108 L HN 2.809 nan 8.230 nan 0.000 0.410 109 A N -0.041 122.818 122.820 0.064 0.000 2.498 109 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 109 A C 0.470 178.060 177.584 0.010 0.000 1.075 109 A CA -0.003 52.072 52.037 0.062 0.000 0.714 109 A CB 1.011 20.171 19.000 0.268 0.000 1.299 109 A HN 2.755 nan 8.150 nan 0.000 0.407 110 C N 3.169 122.425 119.300 -0.074 0.000 2.193 110 C HA -0.061 4.399 4.460 -0.000 0.000 0.260 110 C C -0.436 174.550 174.990 -0.008 0.000 1.432 110 C CA 0.093 59.083 59.018 -0.046 0.000 2.413 110 C CB -1.362 26.398 27.740 0.033 0.000 2.045 110 C HN 0.567 nan 8.230 nan 0.000 0.231 111 P HA -0.027 nan 4.420 nan 0.000 0.249 111 P C 1.059 178.356 177.300 -0.005 0.000 1.227 111 P CA 2.159 65.251 63.100 -0.013 0.000 0.753 111 P CB -0.123 31.560 31.700 -0.029 0.000 0.966 112 K N -0.269 120.130 120.400 -0.001 0.000 2.190 112 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 112 K C 2.155 178.763 176.600 0.013 0.000 1.045 112 K CA 1.451 57.740 56.287 0.004 0.000 0.976 112 K CB -1.138 31.363 32.500 0.002 0.000 0.849 112 K HN 0.463 nan 8.250 nan 0.000 0.468 113 C N -4.107 115.207 119.300 0.024 0.000 2.463 113 C HA 0.727 5.187 4.460 -0.000 0.000 0.322 113 C C 2.182 177.195 174.990 0.038 0.000 1.556 113 C CA 1.121 60.157 59.018 0.030 0.000 2.225 113 C CB 1.013 28.775 27.740 0.037 0.000 1.995 113 C HN 0.804 nan 8.230 nan 0.000 0.678 114 G N 0.628 109.462 108.800 0.056 0.000 4.455 114 G HA2 0.292 4.252 3.960 -0.000 0.000 0.182 114 G HA3 0.292 4.252 3.960 -0.000 0.000 0.182 114 G C 0.480 175.453 174.900 0.121 0.000 1.631 114 G CA 1.044 46.188 45.100 0.074 0.000 0.878 114 G HN 1.990 nan 8.290 nan 0.000 0.295 115 S N -0.424 115.346 115.700 0.117 0.000 2.687 115 S HA -0.236 4.234 4.470 -0.000 0.000 0.632 115 S C 0.430 175.189 174.600 0.266 0.000 3.257 115 S CA 2.574 60.868 58.200 0.157 0.000 3.509 115 S CB -0.935 62.359 63.200 0.157 0.000 0.332 115 S HN 2.414 nan 8.310 nan 0.000 1.770 116 H N -0.939 118.200 119.070 0.116 0.000 2.358 116 H HA 0.227 4.785 4.556 0.003 0.000 0.165 116 H C -1.037 174.261 175.328 -0.050 0.000 1.039 116 H CA 0.483 56.582 56.048 0.085 0.000 0.690 116 H CB -0.159 29.620 29.762 0.028 0.000 1.125 116 H HN 0.756 nan 8.280 nan 0.000 0.480 117 D N 1.472 121.909 120.400 0.061 0.000 2.477 117 D HA 0.334 4.974 4.640 -0.000 0.000 0.239 117 D C -0.860 175.455 176.300 0.024 0.000 1.102 117 D CA -0.568 53.401 54.000 -0.051 0.000 0.901 117 D CB -0.296 40.512 40.800 0.013 0.000 1.026 117 D HN 0.177 nan 8.370 nan 0.000 0.515 118 F N 0.451 120.385 119.950 -0.026 0.000 2.601 118 F HA 0.622 5.147 4.527 -0.002 0.000 0.309 118 F C -0.713 175.071 175.800 -0.026 0.000 1.089 118 F CA -1.131 56.856 58.000 -0.023 0.000 0.940 118 F CB 0.971 39.953 39.000 -0.029 0.000 1.273 118 F HN 0.056 nan 8.300 nan 0.000 0.450 119 E N 1.253 121.574 120.200 0.202 0.000 2.243 119 E HA 0.659 5.009 4.350 -0.000 0.000 0.260 119 E C -1.348 175.374 176.600 0.203 0.000 0.985 119 E CA -1.446 55.022 56.400 0.114 0.000 0.858 119 E CB 2.548 32.278 29.700 0.049 0.000 1.210 119 E HN 0.460 nan 8.360 nan 0.000 0.411 120 V N 2.389 122.380 119.914 0.129 0.000 2.334 120 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 120 V C 1.057 177.191 176.094 0.067 0.000 1.040 120 V CA -0.272 62.097 62.300 0.115 0.000 0.866 120 V CB 0.792 32.674 31.823 0.097 0.000 1.019 120 V HN 0.626 nan 8.190 nan 0.000 0.468 121 V N 3.832 123.780 119.914 0.057 0.000 2.358 121 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 121 V C 1.047 177.158 176.094 0.029 0.000 1.047 121 V CA 1.618 63.939 62.300 0.034 0.000 1.035 121 V CB -0.333 31.505 31.823 0.025 0.000 0.658 121 V HN 0.772 nan 8.190 nan 0.000 0.452 122 K N -1.766 118.654 120.400 0.035 0.000 2.469 122 K HA 0.601 4.921 4.320 -0.000 0.000 0.254 122 K C 0.134 176.762 176.600 0.046 0.000 0.939 122 K CA 0.279 56.590 56.287 0.039 0.000 0.812 122 K CB 2.517 35.040 32.500 0.039 0.000 1.301 122 K HN 0.161 nan 8.250 nan 0.000 0.433 123 G N 0.189 109.022 108.800 0.054 0.000 2.201 123 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.102 123 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.102 123 G C 0.972 175.904 174.900 0.054 0.000 0.833 123 G CA 0.290 45.420 45.100 0.051 0.000 1.207 123 G HN 0.504 nan 8.290 nan 0.000 0.435 124 R N 0.812 121.341 120.500 0.049 0.000 2.091 124 R HA 0.350 4.690 4.340 -0.000 0.000 0.238 124 R C 2.130 178.467 176.300 0.061 0.000 1.136 124 R CA 2.132 58.260 56.100 0.046 0.000 0.959 124 R CB -1.680 28.642 30.300 0.037 0.000 0.856 124 R HN 2.099 nan 8.270 nan 0.000 0.437 125 G N 0.246 109.090 108.800 0.073 0.000 2.134 125 G HA2 0.279 4.239 3.960 -0.000 0.000 0.253 125 G HA3 0.279 4.239 3.960 -0.000 0.000 0.253 125 G C -0.280 174.721 174.900 0.170 0.000 0.960 125 G CA 0.375 45.539 45.100 0.107 0.000 0.922 125 G HN 0.519 nan 8.290 nan 0.000 0.394 126 V N 4.665 124.674 119.914 0.158 0.000 2.495 126 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 126 V C -0.250 175.984 176.094 0.233 0.000 1.031 126 V CA -0.507 61.876 62.300 0.138 0.000 0.871 126 V CB 1.044 32.903 31.823 0.059 0.000 0.988 126 V HN 0.875 nan 8.190 nan 0.000 0.432 127 Y N 1.995 122.298 120.300 0.005 0.000 2.656 127 Y HA 0.795 5.345 4.550 -0.000 0.000 0.334 127 Y C -1.213 174.689 175.900 0.003 0.000 1.179 127 Y CA -1.433 56.669 58.100 0.004 0.000 1.050 127 Y CB 1.759 40.222 38.460 0.004 0.000 1.308 127 Y HN 0.149 nan 8.280 nan 0.000 0.456 128 V N 2.853 122.842 119.914 0.126 0.000 2.259 128 V HA 0.477 4.597 4.120 -0.000 0.000 0.267 128 V C 0.752 176.919 176.094 0.123 0.000 1.051 128 V CA 0.312 62.633 62.300 0.035 0.000 0.830 128 V CB -0.013 31.834 31.823 0.041 0.000 1.080 128 V HN 1.079 nan 8.190 nan 0.000 0.467 129 A N 3.664 126.526 122.820 0.070 0.000 1.975 129 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 129 A C 1.223 178.857 177.584 0.084 0.000 1.170 129 A CA 1.021 53.163 52.037 0.175 0.000 0.656 129 A CB 0.052 19.165 19.000 0.189 0.000 0.821 129 A HN 0.861 nan 8.150 nan 0.000 0.449 130 G N -1.087 107.730 108.800 0.029 0.000 2.620 130 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 130 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 130 G C -1.196 173.710 174.900 0.009 0.000 1.347 130 G CA -0.473 44.639 45.100 0.020 0.000 0.971 130 G HN 0.138 nan 8.290 nan 0.000 0.488 131 I N 0.853 121.430 120.570 0.011 0.000 2.627 131 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 131 I C -0.523 175.597 176.117 0.005 0.000 1.202 131 I CA -0.675 60.629 61.300 0.006 0.000 1.050 131 I CB 2.578 40.584 38.000 0.009 0.000 1.264 131 I HN 0.329 nan 8.210 nan 0.000 0.429 132 K N 7.230 127.631 120.400 0.001 0.000 2.138 132 K HA 0.807 5.127 4.320 -0.000 0.000 0.263 132 K C -0.939 175.660 176.600 -0.000 0.000 0.965 132 K CA -0.455 55.832 56.287 -0.000 0.000 0.868 132 K CB 1.756 34.255 32.500 -0.003 0.000 1.083 132 K HN 0.649 nan 8.250 nan 0.000 0.443 133 I N -1.393 119.176 120.570 -0.000 0.000 3.354 133 I HA 0.519 4.689 4.170 -0.000 0.000 0.316 133 I C -1.353 174.763 176.117 -0.001 0.000 1.182 133 I CA -1.051 60.249 61.300 -0.000 0.000 0.942 133 I CB 2.317 40.318 38.000 0.001 0.000 1.299 133 I HN 0.498 nan 8.210 nan 0.000 0.473 134 E N 1.361 121.560 120.200 -0.002 0.000 2.272 134 E HA 0.594 4.944 4.350 -0.000 0.000 0.269 134 E C -1.620 174.980 176.600 -0.002 0.000 0.877 134 E CA -0.995 55.403 56.400 -0.002 0.000 0.755 134 E CB 2.759 32.457 29.700 -0.003 0.000 1.192 134 E HN 0.627 nan 8.360 nan 0.000 0.422 135 K N -1.051 119.348 120.400 -0.002 0.000 2.548 135 K HA 0.764 5.084 4.320 -0.000 0.000 0.282 135 K C -1.028 175.571 176.600 -0.002 0.000 1.006 135 K CA -1.038 55.248 56.287 -0.001 0.000 0.892 135 K CB 1.434 33.934 32.500 -0.000 0.000 1.499 135 K HN 0.371 nan 8.250 nan 0.000 0.433 136 E N 0.272 120.471 120.200 -0.001 0.000 2.246 136 E HA 0.570 4.920 4.350 -0.000 0.000 0.266 136 E C -0.540 176.059 176.600 -0.001 0.000 0.880 136 E CA -0.680 55.719 56.400 -0.002 0.000 0.762 136 E CB 1.833 31.532 29.700 -0.002 0.000 1.180 136 E HN 0.852 nan 8.360 nan 0.000 0.416 137 G N 0.000 108.799 108.800 -0.001 0.000 5.446 137 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925