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 1dzo_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKcTSDQD EQFIPKGcSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.872 174.900 -0.047 0.000 0.946 25 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 26 T N -1.061 113.433 114.554 -0.099 0.000 3.054 26 T HA 0.362 4.711 4.350 -0.002 0.000 0.255 26 T C 0.526 175.038 174.700 -0.313 0.000 1.035 26 T CA 0.217 62.223 62.100 -0.157 0.000 0.941 26 T CB 0.760 69.535 68.868 -0.154 0.000 1.026 26 T HN 0.314 nan 8.240 nan 0.000 0.533 27 E N 1.044 121.087 120.200 -0.261 0.000 2.413 27 E HA 0.060 4.409 4.350 -0.002 0.000 0.263 27 E C -0.896 175.541 176.600 -0.272 0.000 1.015 27 E CA -0.497 55.706 56.400 -0.329 0.000 0.916 27 E CB 0.286 29.861 29.700 -0.208 0.000 0.947 27 E HN 0.306 nan 8.360 nan 0.000 0.440 28 F N 3.941 123.840 119.950 -0.086 0.000 2.705 28 F HA 0.205 4.731 4.527 -0.002 0.000 0.355 28 F C 1.275 176.985 175.800 -0.151 0.000 1.172 28 F CA 0.021 57.970 58.000 -0.085 0.000 1.332 28 F CB -0.620 38.345 39.000 -0.058 0.000 1.621 28 F HN 0.564 nan 8.300 nan 0.000 0.605 29 A N 1.041 123.774 122.820 -0.145 0.000 1.908 29 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 29 A C 2.605 180.016 177.584 -0.289 0.000 1.181 29 A CA 2.182 53.938 52.037 -0.469 0.000 0.627 29 A CB -0.706 17.529 19.000 -1.275 0.000 0.818 29 A HN 0.480 nan 8.150 nan 0.000 0.445 30 R N 0.113 120.599 120.500 -0.024 0.000 2.092 30 R HA -0.070 4.269 4.340 -0.002 0.000 0.231 30 R C 2.496 178.827 176.300 0.051 0.000 1.119 30 R CA 2.224 58.405 56.100 0.136 0.000 0.970 30 R CB -1.809 28.609 30.300 0.196 0.000 0.864 30 R HN 1.000 nan 8.270 nan 0.000 0.440 31 S N 0.405 116.122 115.700 0.027 0.000 2.428 31 S HA -0.113 4.356 4.470 -0.002 0.000 0.230 31 S C 1.865 176.447 174.600 -0.031 0.000 1.014 31 S CA 1.199 59.387 58.200 -0.021 0.000 0.957 31 S CB 0.007 63.158 63.200 -0.081 0.000 0.784 31 S HN 0.742 nan 8.310 nan 0.000 0.499 32 E N 1.560 121.752 120.200 -0.013 0.000 2.077 32 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 32 E C 2.322 178.880 176.600 -0.070 0.000 0.989 32 E CA 0.952 57.332 56.400 -0.033 0.000 0.800 32 E CB -0.660 29.023 29.700 -0.028 0.000 0.746 32 E HN 0.706 nan 8.360 nan 0.000 0.452 33 G N 1.064 109.837 108.800 -0.044 0.000 2.418 33 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 33 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 33 G C 1.670 176.526 174.900 -0.073 0.000 1.158 33 G CA 0.876 45.955 45.100 -0.035 0.000 0.771 33 G HN 0.347 nan 8.290 nan 0.000 0.545 34 A N 0.492 123.277 122.820 -0.057 0.000 1.898 34 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 34 A C 2.629 180.141 177.584 -0.120 0.000 1.181 34 A CA 2.228 54.222 52.037 -0.072 0.000 0.620 34 A CB -0.763 18.206 19.000 -0.050 0.000 0.819 34 A HN 0.429 nan 8.150 nan 0.000 0.442 35 S N -0.363 115.255 115.700 -0.137 0.000 2.368 35 S HA -0.029 4.440 4.470 -0.002 0.000 0.225 35 S C 2.178 176.586 174.600 -0.319 0.000 1.030 35 S CA 1.553 59.649 58.200 -0.174 0.000 0.999 35 S CB -0.473 62.648 63.200 -0.132 0.000 0.844 35 S HN 0.791 nan 8.310 nan 0.000 0.459 36 A N 1.436 123.986 122.820 -0.451 0.000 1.877 36 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 36 A C 2.162 179.389 177.584 -0.594 0.000 1.186 36 A CA 1.705 53.168 52.037 -0.957 0.000 0.620 36 A CB -1.010 17.483 19.000 -0.845 0.000 0.822 36 A HN 0.570 nan 8.150 nan 0.000 0.443 37 L N -0.191 120.855 121.223 -0.294 0.000 2.083 37 L HA -0.039 4.300 4.340 -0.002 0.000 0.209 37 L C 2.583 179.367 176.870 -0.144 0.000 1.083 37 L CA 2.100 56.844 54.840 -0.161 0.000 0.752 37 L CB -0.709 41.294 42.059 -0.093 0.000 0.899 37 L HN 0.340 nan 8.230 nan 0.000 0.433 38 A N -1.939 120.789 122.820 -0.153 0.000 2.070 38 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 38 A C 2.368 179.892 177.584 -0.099 0.000 1.159 38 A CA 1.667 53.636 52.037 -0.113 0.000 0.656 38 A CB -0.626 18.312 19.000 -0.103 0.000 0.800 38 A HN 0.507 nan 8.150 nan 0.000 0.453 39 S N -0.989 114.634 115.700 -0.129 0.000 2.446 39 S HA -0.031 4.438 4.470 -0.002 0.000 0.225 39 S C 1.754 176.366 174.600 0.020 0.000 1.016 39 S CA 1.324 59.501 58.200 -0.038 0.000 0.943 39 S CB -0.019 63.181 63.200 -0.001 0.000 0.786 39 S HN 0.747 nan 8.310 nan 0.000 0.508 40 V N -0.771 119.143 119.914 0.001 0.000 3.379 40 V HA 0.268 4.387 4.120 -0.002 0.000 0.249 40 V C 1.698 177.762 176.094 -0.050 0.000 1.184 40 V CA 0.682 63.001 62.300 0.031 0.000 1.106 40 V CB -0.946 30.937 31.823 0.099 0.000 0.826 40 V HN 0.218 nan 8.190 nan 0.000 0.465 41 N N 2.131 120.780 118.700 -0.085 0.000 2.061 41 N HA -0.077 4.662 4.740 -0.002 0.000 0.193 41 N C -0.554 174.855 175.510 -0.168 0.000 1.030 41 N CA 2.482 55.447 53.050 -0.143 0.000 0.856 41 N CB -1.103 37.313 38.487 -0.118 0.000 1.023 41 N HN 0.405 nan 8.380 nan 0.000 0.424 42 P HA -0.065 nan 4.420 nan 0.000 0.222 42 P C 0.972 178.208 177.300 -0.107 0.000 1.147 42 P CA 0.855 63.893 63.100 -0.104 0.000 0.790 42 P CB -0.004 31.657 31.700 -0.064 0.000 0.780 43 L N -0.859 120.306 121.223 -0.097 0.000 2.362 43 L HA -0.103 4.236 4.340 -0.002 0.000 0.219 43 L C 2.189 178.985 176.870 -0.123 0.000 1.134 43 L CA 1.171 55.972 54.840 -0.064 0.000 0.807 43 L CB -0.719 41.337 42.059 -0.005 0.000 0.927 43 L HN -0.001 nan 8.230 nan 0.000 0.447 44 K N -0.288 119.915 120.400 -0.329 0.000 2.063 44 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 44 K C 2.095 178.571 176.600 -0.206 0.000 1.048 44 K CA 1.792 57.730 56.287 -0.581 0.000 0.928 44 K CB -0.312 31.533 32.500 -1.092 0.000 0.713 44 K HN 0.256 nan 8.250 nan 0.000 0.442 45 T N 0.749 115.207 114.554 -0.160 0.000 2.708 45 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 45 T C 1.926 176.618 174.700 -0.014 0.000 1.037 45 T CA 1.813 63.872 62.100 -0.069 0.000 1.146 45 T CB -0.394 68.431 68.868 -0.071 0.000 0.865 45 T HN 0.285 nan 8.240 nan 0.000 0.435 46 T N 1.981 116.526 114.554 -0.014 0.000 2.684 46 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 46 T C 2.168 176.902 174.700 0.056 0.000 1.036 46 T CA 1.144 63.253 62.100 0.014 0.000 1.148 46 T CB -0.646 68.231 68.868 0.015 0.000 0.863 46 T HN 0.152 nan 8.240 nan 0.000 0.436 47 V N 1.582 121.558 119.914 0.103 0.000 2.295 47 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 47 V C 2.716 178.911 176.094 0.168 0.000 1.049 47 V CA 1.561 63.966 62.300 0.174 0.000 1.024 47 V CB -0.503 31.514 31.823 0.323 0.000 0.648 47 V HN 0.410 nan 8.190 nan 0.000 0.447 48 E N -0.230 120.077 120.200 0.178 0.000 2.110 48 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 48 E C 2.280 178.930 176.600 0.082 0.000 0.988 48 E CA 0.883 57.375 56.400 0.153 0.000 0.804 48 E CB -0.237 29.558 29.700 0.157 0.000 0.745 48 E HN 0.601 nan 8.360 nan 0.000 0.458 49 E N 0.599 120.828 120.200 0.048 0.000 2.106 49 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 49 E C 1.985 178.583 176.600 -0.005 0.000 0.984 49 E CA 0.945 57.348 56.400 0.006 0.000 0.806 49 E CB -0.143 29.545 29.700 -0.020 0.000 0.750 49 E HN 0.193 nan 8.360 nan 0.000 0.458 50 A N 1.334 124.170 122.820 0.025 0.000 1.873 50 A HA -0.100 4.219 4.320 -0.002 0.000 0.215 50 A C 2.359 180.001 177.584 0.096 0.000 1.186 50 A CA 0.903 52.967 52.037 0.045 0.000 0.616 50 A CB -0.685 18.375 19.000 0.100 0.000 0.823 50 A HN 0.162 nan 8.150 nan 0.000 0.442 51 L N 0.711 121.994 121.223 0.101 0.000 2.191 51 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 51 L C 2.897 179.818 176.870 0.086 0.000 1.103 51 L CA 1.465 56.366 54.840 0.102 0.000 0.769 51 L CB -0.580 41.532 42.059 0.088 0.000 0.908 51 L HN 0.629 nan 8.230 nan 0.000 0.438 52 S N 0.019 115.756 115.700 0.062 0.000 2.447 52 S HA -0.166 4.304 4.470 -0.002 0.000 0.233 52 S C 1.959 176.586 174.600 0.045 0.000 1.006 52 S CA 0.686 58.913 58.200 0.045 0.000 0.957 52 S CB -0.238 62.977 63.200 0.025 0.000 0.773 52 S HN 0.430 nan 8.310 nan 0.000 0.507 53 R N 0.510 121.037 120.500 0.045 0.000 2.297 53 R HA 0.292 4.632 4.340 -0.002 0.000 0.197 53 R C 1.517 177.967 176.300 0.249 0.000 0.943 53 R CA 0.436 56.573 56.100 0.061 0.000 1.038 53 R CB -0.181 30.016 30.300 -0.171 0.000 0.957 53 R HN 0.571 nan 8.270 nan 0.000 0.484 54 G N 0.164 109.102 108.800 0.230 0.000 2.143 54 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.248 54 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.248 54 G C -0.557 174.529 174.900 0.309 0.000 0.991 54 G CA -0.116 45.118 45.100 0.224 0.000 0.689 54 G HN 0.164 nan 8.290 nan 0.000 0.522 55 W N 0.643 121.952 121.300 0.015 0.000 2.436 55 W HA 0.757 5.417 4.660 0.000 0.000 0.347 55 W C 0.721 177.250 176.519 0.018 0.000 1.136 55 W CA -0.536 56.819 57.345 0.015 0.000 1.286 55 W CB 1.228 30.698 29.460 0.017 0.000 1.253 55 W HN 0.108 nan 8.180 nan 0.000 0.617 56 S N 0.325 116.146 115.700 0.201 0.000 2.672 56 S HA 0.611 5.080 4.470 -0.002 0.000 0.276 56 S C -0.658 174.036 174.600 0.156 0.000 1.207 56 S CA -0.738 57.538 58.200 0.127 0.000 1.002 56 S CB 1.180 64.411 63.200 0.052 0.000 0.998 56 S HN 0.161 nan 8.310 nan 0.000 0.542 57 V N 2.568 122.552 119.914 0.116 0.000 2.483 57 V HA 0.520 4.639 4.120 -0.002 0.000 0.295 57 V C -0.102 176.042 176.094 0.083 0.000 1.035 57 V CA -0.693 61.674 62.300 0.111 0.000 0.896 57 V CB 1.483 33.370 31.823 0.108 0.000 0.986 57 V HN 0.904 nan 8.190 nan 0.000 0.447 58 K N 1.937 122.384 120.400 0.079 0.000 2.385 58 K HA 0.755 5.074 4.320 -0.002 0.000 0.248 58 K C -0.174 176.458 176.600 0.055 0.000 0.955 58 K CA -0.532 55.790 56.287 0.058 0.000 0.816 58 K CB 2.033 34.563 32.500 0.050 0.000 1.250 58 K HN 0.623 nan 8.250 nan 0.000 0.434 59 S N 0.516 116.242 115.700 0.043 0.000 2.608 59 S HA 0.601 5.070 4.470 -0.002 0.000 0.261 59 S C 0.760 175.381 174.600 0.034 0.000 1.314 59 S CA 0.274 58.497 58.200 0.039 0.000 0.992 59 S CB 0.242 63.459 63.200 0.029 0.000 0.935 59 S HN 1.381 nan 8.310 nan 0.000 0.564 60 G N 0.480 109.299 108.800 0.031 0.000 2.681 60 G HA2 0.080 4.039 3.960 -0.002 0.000 0.220 60 G HA3 0.080 4.039 3.960 -0.002 0.000 0.220 60 G C -0.095 174.823 174.900 0.029 0.000 1.353 60 G CA -0.114 45.002 45.100 0.026 0.000 0.872 60 G HN 2.024 nan 8.290 nan 0.000 0.557 61 T N -2.033 112.536 114.554 0.025 0.000 2.948 61 T HA 1.025 5.374 4.350 -0.002 0.000 0.285 61 T C 0.803 175.519 174.700 0.027 0.000 1.019 61 T CA 0.644 62.760 62.100 0.025 0.000 1.013 61 T CB 1.852 70.732 68.868 0.020 0.000 1.117 61 T HN 2.849 nan 8.240 nan 0.000 0.533 62 G N 0.483 109.300 108.800 0.028 0.000 2.320 62 G HA2 0.409 4.368 3.960 -0.002 0.000 0.274 62 G HA3 0.409 4.368 3.960 -0.002 0.000 0.274 62 G C -0.479 174.443 174.900 0.036 0.000 1.324 62 G CA -0.241 44.878 45.100 0.031 0.000 0.957 62 G HN 1.452 nan 8.290 nan 0.000 0.481 63 T N -1.272 113.308 114.554 0.044 0.000 2.945 63 T HA 0.727 5.076 4.350 -0.002 0.000 0.286 63 T C -0.001 174.749 174.700 0.083 0.000 1.025 63 T CA -0.448 61.684 62.100 0.053 0.000 1.039 63 T CB 2.211 71.108 68.868 0.048 0.000 1.068 63 T HN 0.636 nan 8.240 nan 0.000 0.497 64 E N 0.981 121.244 120.200 0.106 0.000 2.413 64 E HA 0.099 4.448 4.350 -0.002 0.000 0.263 64 E C -0.683 176.048 176.600 0.218 0.000 1.015 64 E CA -0.163 56.358 56.400 0.202 0.000 0.916 64 E CB 0.436 30.262 29.700 0.210 0.000 0.947 64 E HN 0.582 nan 8.360 nan 0.000 0.440 65 D N 1.545 122.087 120.400 0.237 0.000 2.454 65 D HA 0.219 4.858 4.640 -0.002 0.000 0.225 65 D C 0.103 176.424 176.300 0.035 0.000 1.081 65 D CA -0.425 53.639 54.000 0.108 0.000 0.864 65 D CB 1.188 42.011 40.800 0.039 0.000 1.040 65 D HN 0.428 nan 8.370 nan 0.000 0.517 66 A N 2.980 125.849 122.820 0.081 0.000 2.168 66 A HA -0.041 4.279 4.320 -0.002 0.000 0.215 66 A C 1.858 179.350 177.584 -0.154 0.000 1.152 66 A CA 1.026 53.068 52.037 0.008 0.000 0.716 66 A CB -0.069 19.030 19.000 0.166 0.000 0.794 66 A HN 0.564 nan 8.150 nan 0.000 0.465 67 T N -0.063 114.423 114.554 -0.114 0.000 2.770 67 T HA -0.035 4.314 4.350 -0.002 0.000 0.258 67 T C 1.791 176.382 174.700 -0.182 0.000 1.039 67 T CA 1.421 63.451 62.100 -0.116 0.000 1.143 67 T CB -0.101 68.729 68.868 -0.064 0.000 0.866 67 T HN 0.505 nan 8.240 nan 0.000 0.428 68 K N 0.788 121.077 120.400 -0.184 0.000 2.400 68 K HA 0.146 4.465 4.320 -0.002 0.000 0.194 68 K C -0.028 176.364 176.600 -0.348 0.000 1.033 68 K CA 0.174 56.342 56.287 -0.199 0.000 1.021 68 K CB 0.213 32.643 32.500 -0.117 0.000 0.808 68 K HN 0.214 nan 8.250 nan 0.000 0.505 69 K N 1.760 121.805 120.400 -0.591 0.000 3.372 69 K HA -0.166 4.153 4.320 -0.002 0.000 0.272 69 K C -1.253 175.033 176.600 -0.523 0.000 1.037 69 K CA 0.681 56.203 56.287 -1.274 0.000 0.777 69 K CB -1.444 30.173 32.500 -1.472 0.000 1.347 69 K HN 0.363 nan 8.250 nan 0.000 0.460 70 E N 0.304 120.448 120.200 -0.094 0.000 2.222 70 E HA 0.443 4.792 4.350 -0.002 0.000 0.267 70 E C -0.622 176.172 176.600 0.322 0.000 0.884 70 E CA -0.999 55.490 56.400 0.149 0.000 0.764 70 E CB 2.507 32.239 29.700 0.053 0.000 1.169 70 E HN -0.009 nan 8.360 nan 0.000 0.413 71 V N 4.239 124.334 119.914 0.301 0.000 2.417 71 V HA 0.358 4.477 4.120 -0.002 0.000 0.291 71 V C -2.185 173.986 176.094 0.128 0.000 1.024 71 V CA -2.032 60.397 62.300 0.214 0.000 0.861 71 V CB 1.479 33.396 31.823 0.156 0.000 0.985 71 V HN 0.575 nan 8.190 nan 0.000 0.436 72 P HA 0.275 nan 4.420 nan 0.000 0.277 72 P C 0.896 178.231 177.300 0.059 0.000 1.240 72 P CA -0.311 62.831 63.100 0.070 0.000 0.798 72 P CB 1.304 33.038 31.700 0.056 0.000 0.979 73 L N 0.931 122.187 121.223 0.055 0.000 2.131 73 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 73 L C 1.881 178.773 176.870 0.036 0.000 1.092 73 L CA 1.815 56.684 54.840 0.049 0.000 0.759 73 L CB -1.018 41.073 42.059 0.053 0.000 0.903 73 L HN 0.773 nan 8.230 nan 0.000 0.435 74 G N -0.427 108.393 108.800 0.033 0.000 2.175 74 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 74 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 74 G C -0.040 174.874 174.900 0.024 0.000 0.982 74 G CA 0.092 45.208 45.100 0.025 0.000 0.641 74 G HN 0.193 nan 8.290 nan 0.000 0.527 75 V N 0.529 120.461 119.914 0.029 0.000 2.604 75 V HA 0.872 4.991 4.120 -0.002 0.000 0.305 75 V C 0.524 176.636 176.094 0.029 0.000 1.043 75 V CA 0.126 62.445 62.300 0.031 0.000 0.888 75 V CB 1.607 33.454 31.823 0.039 0.000 0.995 75 V HN 1.546 nan 8.190 nan 0.000 0.429 76 A N 4.680 127.516 122.820 0.026 0.000 2.366 76 A HA 0.676 4.995 4.320 -0.002 0.000 0.249 76 A C 1.489 179.082 177.584 0.016 0.000 1.084 76 A CA 0.375 52.423 52.037 0.019 0.000 0.794 76 A CB 0.765 19.775 19.000 0.016 0.000 1.034 76 A HN 1.888 nan 8.150 nan 0.000 0.491 77 A N 0.758 123.578 122.820 0.001 0.000 1.972 77 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 77 A C 1.156 178.717 177.584 -0.037 0.000 1.169 77 A CA 1.869 53.892 52.037 -0.022 0.000 0.635 77 A CB -0.370 18.610 19.000 -0.033 0.000 0.810 77 A HN 0.863 nan 8.150 nan 0.000 0.446 78 D N -1.129 119.262 120.400 -0.014 0.000 2.525 78 D HA 0.454 5.093 4.640 -0.002 0.000 0.229 78 D C 1.093 177.410 176.300 0.029 0.000 1.202 78 D CA 0.490 54.485 54.000 -0.007 0.000 0.828 78 D CB -0.203 40.592 40.800 -0.008 0.000 1.008 78 D HN 0.225 nan 8.370 nan 0.000 0.493 79 A N 0.686 123.535 122.820 0.048 0.000 1.940 79 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 79 A C 1.282 178.918 177.584 0.086 0.000 1.176 79 A CA 0.892 52.966 52.037 0.061 0.000 0.631 79 A CB -0.415 18.625 19.000 0.067 0.000 0.814 79 A HN 0.310 nan 8.150 nan 0.000 0.446 80 N N -0.080 118.708 118.700 0.148 0.000 2.446 80 N HA 0.174 4.913 4.740 -0.002 0.000 0.265 80 N C 0.019 175.641 175.510 0.187 0.000 0.975 80 N CA -0.447 52.715 53.050 0.186 0.000 0.928 80 N CB 1.031 39.701 38.487 0.306 0.000 1.160 80 N HN -0.044 nan 8.380 nan 0.000 0.495 81 K N 3.266 123.736 120.400 0.117 0.000 2.574 81 K HA 0.042 4.361 4.320 -0.002 0.000 0.193 81 K C 1.274 177.944 176.600 0.116 0.000 1.035 81 K CA 0.281 56.622 56.287 0.090 0.000 0.982 81 K CB -0.023 32.512 32.500 0.058 0.000 0.795 81 K HN 0.623 nan 8.250 nan 0.000 0.491 82 L N -0.630 120.711 121.223 0.196 0.000 2.478 82 L HA -0.022 4.317 4.340 -0.002 0.000 0.223 82 L C 1.209 178.243 176.870 0.273 0.000 1.140 82 L CA 0.358 55.335 54.840 0.228 0.000 0.842 82 L CB -0.030 42.173 42.059 0.240 0.000 0.953 82 L HN 0.270 nan 8.230 nan 0.000 0.452 83 G N -1.120 107.781 108.800 0.168 0.000 2.356 83 G HA2 0.287 4.246 3.960 -0.002 0.000 0.281 83 G HA3 0.287 4.246 3.960 -0.002 0.000 0.281 83 G C -1.196 173.421 174.900 -0.471 0.000 1.246 83 G CA 0.082 45.064 45.100 -0.197 0.000 0.889 83 G HN -0.075 nan 8.290 nan 0.000 0.486 84 T N -1.480 112.652 114.554 -0.704 0.000 2.876 84 T HA 0.747 5.096 4.350 -0.002 0.000 0.289 84 T C -0.518 173.834 174.700 -0.580 0.000 1.014 84 T CA -0.584 61.221 62.100 -0.491 0.000 0.986 84 T CB 1.748 70.468 68.868 -0.247 0.000 1.021 84 T HN 0.596 nan 8.240 nan 0.000 0.458 85 I N 2.135 122.518 120.570 -0.311 0.000 2.385 85 I HA 0.682 4.851 4.170 -0.002 0.000 0.294 85 I C 0.343 176.422 176.117 -0.064 0.000 0.988 85 I CA -0.737 60.484 61.300 -0.132 0.000 1.265 85 I CB 1.464 39.468 38.000 0.007 0.000 1.388 85 I HN 1.013 nan 8.210 nan 0.000 0.480 86 A N 6.175 128.984 122.820 -0.020 0.000 2.539 86 A HA 0.840 5.159 4.320 -0.002 0.000 0.296 86 A C -1.674 175.932 177.584 0.036 0.000 1.073 86 A CA -0.502 51.535 52.037 0.000 0.000 0.700 86 A CB 1.827 20.820 19.000 -0.012 0.000 1.296 86 A HN 0.576 nan 8.150 nan 0.000 0.405 87 L N 0.560 121.805 121.223 0.037 0.000 2.365 87 L HA 0.843 5.182 4.340 -0.002 0.000 0.273 87 L C -0.726 176.167 176.870 0.038 0.000 1.000 87 L CA -0.095 54.777 54.840 0.053 0.000 0.819 87 L CB 2.019 44.113 42.059 0.059 0.000 1.284 87 L HN 0.500 nan 8.230 nan 0.000 0.418 88 K N 4.637 125.060 120.400 0.038 0.000 2.525 88 K HA 0.646 4.965 4.320 -0.002 0.000 0.254 88 K C -2.787 173.822 176.600 0.016 0.000 0.934 88 K CA -1.208 55.092 56.287 0.023 0.000 0.802 88 K CB 1.962 34.473 32.500 0.017 0.000 1.295 88 K HN 0.647 nan 8.250 nan 0.000 0.433 89 P HA 0.323 nan 4.420 nan 0.000 0.274 89 P C -1.007 176.304 177.300 0.018 0.000 1.256 89 P CA -0.115 62.991 63.100 0.010 0.000 0.795 89 P CB 0.570 32.272 31.700 0.003 0.000 1.038 90 D N 0.207 120.616 120.400 0.016 0.000 2.476 90 D HA 0.334 4.973 4.640 -0.002 0.000 0.251 90 D C -2.209 174.099 176.300 0.015 0.000 1.291 90 D CA -1.774 52.239 54.000 0.021 0.000 0.939 90 D CB 0.507 41.320 40.800 0.021 0.000 1.221 90 D HN 0.189 nan 8.370 nan 0.000 0.567 91 P HA 0.631 nan 4.420 nan 0.000 0.276 91 P C -1.233 176.081 177.300 0.023 0.000 1.261 91 P CA -0.745 62.370 63.100 0.025 0.000 0.800 91 P CB 1.228 32.942 31.700 0.022 0.000 1.066 92 A N 0.904 123.745 122.820 0.035 0.000 2.343 92 A HA 0.474 4.793 4.320 -0.002 0.000 0.316 92 A C 0.142 177.748 177.584 0.036 0.000 1.104 92 A CA -0.508 51.546 52.037 0.029 0.000 0.768 92 A CB 0.873 19.893 19.000 0.033 0.000 1.213 92 A HN 0.613 nan 8.150 nan 0.000 0.456 93 D N 0.955 121.368 120.400 0.023 0.000 2.398 93 D HA 0.322 4.961 4.640 -0.002 0.000 0.210 93 D C 1.051 177.367 176.300 0.025 0.000 1.094 93 D CA 0.763 54.780 54.000 0.029 0.000 0.839 93 D CB 0.259 41.067 40.800 0.014 0.000 0.963 93 D HN 1.399 nan 8.370 nan 0.000 0.506 94 G N 0.430 109.236 108.800 0.010 0.000 2.217 94 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.246 94 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.246 94 G C 1.174 176.063 174.900 -0.019 0.000 0.990 94 G CA 0.702 45.799 45.100 -0.004 0.000 0.627 94 G HN 0.656 nan 8.290 nan 0.000 0.522 95 T N -2.003 112.542 114.554 -0.014 0.000 3.129 95 T HA 0.717 5.066 4.350 -0.002 0.000 0.251 95 T C 0.782 175.466 174.700 -0.026 0.000 1.117 95 T CA 1.376 63.465 62.100 -0.018 0.000 1.034 95 T CB 0.489 69.351 68.868 -0.011 0.000 0.968 95 T HN 1.845 nan 8.240 nan 0.000 0.526 96 A N 0.585 123.384 122.820 -0.034 0.000 2.566 96 A HA 0.626 4.945 4.320 -0.002 0.000 0.292 96 A C -1.306 176.240 177.584 -0.062 0.000 1.112 96 A CA -0.963 51.050 52.037 -0.040 0.000 0.707 96 A CB 0.989 19.972 19.000 -0.029 0.000 1.302 96 A HN 0.225 nan 8.150 nan 0.000 0.409 97 D N 0.560 120.919 120.400 -0.068 0.000 2.472 97 D HA 0.334 4.973 4.640 -0.002 0.000 0.237 97 D C -0.306 175.938 176.300 -0.093 0.000 1.141 97 D CA 1.086 55.027 54.000 -0.099 0.000 0.875 97 D CB 0.510 41.262 40.800 -0.081 0.000 1.192 97 D HN 0.384 nan 8.370 nan 0.000 0.450 98 I N 1.028 121.511 120.570 -0.146 0.000 2.474 98 I HA 0.243 4.413 4.170 -0.002 0.000 0.294 98 I C 0.290 176.365 176.117 -0.071 0.000 1.005 98 I CA -0.575 60.666 61.300 -0.099 0.000 1.113 98 I CB 1.936 39.863 38.000 -0.121 0.000 1.289 98 I HN 0.276 nan 8.210 nan 0.000 0.436 99 T N 4.552 119.113 114.554 0.011 0.000 2.861 99 T HA 0.701 5.050 4.350 -0.002 0.000 0.287 99 T C -0.804 173.964 174.700 0.113 0.000 1.003 99 T CA -0.758 61.379 62.100 0.062 0.000 0.977 99 T CB 1.425 70.320 68.868 0.044 0.000 0.996 99 T HN 0.332 nan 8.240 nan 0.000 0.448 100 L N 3.591 124.920 121.223 0.176 0.000 2.325 100 L HA 0.654 4.993 4.340 -0.002 0.000 0.281 100 L C 0.338 177.296 176.870 0.147 0.000 1.004 100 L CA -0.732 54.209 54.840 0.169 0.000 0.823 100 L CB 2.057 44.247 42.059 0.217 0.000 1.236 100 L HN 1.034 nan 8.230 nan 0.000 0.415 101 T N -0.564 114.057 114.554 0.112 0.000 2.887 101 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 101 T C -0.886 173.889 174.700 0.124 0.000 1.021 101 T CA -0.596 61.571 62.100 0.113 0.000 1.000 101 T CB 2.094 71.002 68.868 0.066 0.000 1.034 101 T HN 0.233 nan 8.240 nan 0.000 0.467 102 F N 1.957 121.928 119.950 0.036 0.000 2.403 102 F HA 0.506 5.032 4.527 -0.001 0.000 0.355 102 F C -0.266 175.549 175.800 0.025 0.000 1.119 102 F CA -0.421 57.595 58.000 0.027 0.000 1.007 102 F CB 1.451 40.464 39.000 0.022 0.000 1.194 102 F HN 0.690 nan 8.300 nan 0.000 0.443 103 T N 7.418 121.827 114.554 -0.243 0.000 2.733 103 T HA 0.279 4.628 4.350 -0.002 0.000 0.294 103 T C 0.568 175.213 174.700 -0.092 0.000 0.956 103 T CA -0.463 61.586 62.100 -0.085 0.000 0.987 103 T CB 0.771 69.574 68.868 -0.108 0.000 0.920 103 T HN 0.530 nan 8.240 nan 0.000 0.470 104 M N 3.254 122.922 119.600 0.114 0.000 3.706 104 M HA 0.195 4.674 4.480 -0.002 0.000 0.204 104 M C 1.727 178.069 176.300 0.070 0.000 1.455 104 M CA -0.342 55.061 55.300 0.172 0.000 1.659 104 M CB -0.157 32.566 32.600 0.205 0.000 1.076 104 M HN 0.825 nan 8.290 nan 0.000 0.577 105 G N 0.110 108.915 108.800 0.007 0.000 2.534 105 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.217 105 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.217 105 G C 1.222 176.131 174.900 0.014 0.000 1.128 105 G CA 0.495 45.595 45.100 0.000 0.000 0.784 105 G HN 0.707 nan 8.290 nan 0.000 0.542 106 G N -0.309 108.512 108.800 0.036 0.000 3.233 106 G HA2 0.508 4.468 3.960 -0.002 0.000 0.234 106 G HA3 0.508 4.468 3.960 -0.002 0.000 0.234 106 G C 0.663 175.592 174.900 0.048 0.000 1.137 106 G CA 0.676 45.800 45.100 0.041 0.000 0.763 106 G HN 0.607 nan 8.290 nan 0.000 0.549 107 A N 0.009 122.861 122.820 0.052 0.000 2.259 107 A HA 0.748 5.067 4.320 -0.002 0.000 0.278 107 A C 1.138 178.722 177.584 0.001 0.000 1.107 107 A CA 0.222 52.280 52.037 0.035 0.000 0.828 107 A CB 0.071 19.094 19.000 0.038 0.000 1.111 107 A HN 0.480 nan 8.150 nan 0.000 0.498 108 G N -1.084 107.700 108.800 -0.026 0.000 2.631 108 G HA2 0.391 4.350 3.960 -0.002 0.000 0.271 108 G HA3 0.391 4.350 3.960 -0.002 0.000 0.271 108 G C -1.707 173.163 174.900 -0.049 0.000 1.302 108 G CA -0.467 44.602 45.100 -0.052 0.000 1.002 108 G HN 0.422 nan 8.290 nan 0.000 0.519 109 P HA -0.066 nan 4.420 nan 0.000 0.216 109 P C 2.094 179.376 177.300 -0.029 0.000 1.150 109 P CA 1.292 64.372 63.100 -0.034 0.000 0.837 109 P CB 0.130 31.811 31.700 -0.032 0.000 0.786 110 K N -1.294 119.069 120.400 -0.062 0.000 2.155 110 K HA 0.019 4.338 4.320 -0.002 0.000 0.203 110 K C 1.615 178.194 176.600 -0.035 0.000 1.052 110 K CA 1.094 57.353 56.287 -0.047 0.000 0.948 110 K CB -1.026 31.387 32.500 -0.145 0.000 0.728 110 K HN 0.258 nan 8.250 nan 0.000 0.448 111 N N -0.044 118.617 118.700 -0.065 0.000 2.220 111 N HA 0.068 4.807 4.740 -0.002 0.000 0.195 111 N C 0.176 175.697 175.510 0.018 0.000 1.123 111 N CA 0.026 53.066 53.050 -0.017 0.000 0.874 111 N CB 0.388 38.848 38.487 -0.044 0.000 0.995 111 N HN 0.330 nan 8.380 nan 0.000 0.498 112 K N 0.450 120.855 120.400 0.008 0.000 2.451 112 K HA 0.161 4.480 4.320 -0.002 0.000 0.280 112 K C 0.995 177.611 176.600 0.027 0.000 1.020 112 K CA 1.091 57.390 56.287 0.020 0.000 1.008 112 K CB 0.140 32.645 32.500 0.008 0.000 0.917 112 K HN 0.223 nan 8.250 nan 0.000 0.478 113 G N 2.717 111.535 108.800 0.031 0.000 2.176 113 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.253 113 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.253 113 G C -0.276 174.649 174.900 0.042 0.000 0.979 113 G CA 0.061 45.178 45.100 0.029 0.000 0.641 113 G HN 0.525 nan 8.290 nan 0.000 0.530 114 K N 0.239 120.674 120.400 0.058 0.000 2.118 114 K HA 0.747 5.066 4.320 -0.002 0.000 0.264 114 K C 0.328 176.983 176.600 0.092 0.000 1.000 114 K CA -0.435 55.895 56.287 0.072 0.000 0.929 114 K CB 1.412 33.960 32.500 0.081 0.000 1.021 114 K HN 0.354 nan 8.250 nan 0.000 0.463 115 I N 2.611 123.236 120.570 0.090 0.000 2.533 115 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 115 I C -0.230 175.955 176.117 0.113 0.000 1.056 115 I CA -0.724 60.639 61.300 0.105 0.000 1.057 115 I CB 1.683 39.725 38.000 0.071 0.000 1.240 115 I HN 0.293 nan 8.210 nan 0.000 0.423 116 I N 5.033 125.694 120.570 0.150 0.000 2.331 116 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 116 I C -0.250 175.947 176.117 0.132 0.000 0.998 116 I CA -0.054 61.323 61.300 0.129 0.000 1.267 116 I CB 1.617 39.690 38.000 0.121 0.000 1.386 116 I HN 0.515 nan 8.210 nan 0.000 0.476 117 T N 7.393 122.013 114.554 0.109 0.000 2.812 117 T HA 0.533 4.883 4.350 -0.002 0.000 0.282 117 T C -0.282 174.498 174.700 0.134 0.000 0.990 117 T CA -0.509 61.660 62.100 0.114 0.000 0.960 117 T CB 1.135 70.055 68.868 0.087 0.000 0.948 117 T HN 0.268 nan 8.240 nan 0.000 0.438 118 L N 3.406 124.735 121.223 0.177 0.000 2.296 118 L HA 0.555 4.894 4.340 -0.002 0.000 0.286 118 L C 0.121 177.167 176.870 0.293 0.000 1.023 118 L CA -0.699 54.304 54.840 0.270 0.000 0.812 118 L CB 1.468 43.718 42.059 0.318 0.000 1.223 118 L HN 0.580 nan 8.230 nan 0.000 0.421 119 T N 2.835 117.525 114.554 0.228 0.000 2.841 119 T HA 0.396 4.745 4.350 -0.002 0.000 0.283 119 T C -0.378 174.207 174.700 -0.191 0.000 1.000 119 T CA -0.600 61.517 62.100 0.028 0.000 0.977 119 T CB 2.084 70.956 68.868 0.006 0.000 0.979 119 T HN 0.456 nan 8.240 nan 0.000 0.446 120 R N 2.669 122.825 120.500 -0.574 0.000 2.288 120 R HA 0.400 4.739 4.340 -0.002 0.000 0.326 120 R C -0.363 175.648 176.300 -0.482 0.000 0.959 120 R CA -0.540 54.965 56.100 -0.992 0.000 0.834 120 R CB 0.461 29.742 30.300 -1.698 0.000 1.157 120 R HN 0.776 nan 8.270 nan 0.000 0.470 121 T N 1.834 116.191 114.554 -0.328 0.000 2.794 121 T HA 0.237 4.586 4.350 -0.002 0.000 0.296 121 T C 1.378 175.973 174.700 -0.175 0.000 0.949 121 T CA -0.374 61.613 62.100 -0.189 0.000 1.101 121 T CB 1.786 70.584 68.868 -0.117 0.000 0.905 121 T HN 0.623 nan 8.240 nan 0.000 0.516 122 A N 2.875 125.616 122.820 -0.133 0.000 2.015 122 A HA 0.248 4.567 4.320 -0.002 0.000 0.219 122 A C 2.490 180.032 177.584 -0.070 0.000 1.163 122 A CA 1.134 53.110 52.037 -0.102 0.000 0.646 122 A CB -1.045 17.910 19.000 -0.076 0.000 0.806 122 A HN 1.081 nan 8.150 nan 0.000 0.448 123 A N 0.540 123.323 122.820 -0.061 0.000 2.015 123 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 123 A C 1.449 179.011 177.584 -0.037 0.000 1.163 123 A CA 1.878 53.891 52.037 -0.041 0.000 0.646 123 A CB -0.270 18.710 19.000 -0.034 0.000 0.806 123 A HN 0.635 nan 8.150 nan 0.000 0.448 124 D N -4.442 115.929 120.400 -0.048 0.000 2.520 124 D HA 0.290 4.929 4.640 -0.002 0.000 0.223 124 D C 1.010 177.286 176.300 -0.040 0.000 1.186 124 D CA 0.721 54.700 54.000 -0.034 0.000 0.821 124 D CB -0.675 40.111 40.800 -0.024 0.000 1.072 124 D HN 0.709 nan 8.370 nan 0.000 0.518 125 G N 0.752 109.505 108.800 -0.080 0.000 2.168 125 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 125 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 125 G C -0.059 174.778 174.900 -0.106 0.000 0.997 125 G CA 0.532 45.573 45.100 -0.098 0.000 0.708 125 G HN 0.407 nan 8.290 nan 0.000 0.520 126 L N -1.280 119.877 121.223 -0.109 0.000 2.379 126 L HA 0.701 5.041 4.340 -0.002 0.000 0.269 126 L C 0.382 177.185 176.870 -0.112 0.000 1.084 126 L CA -1.039 53.786 54.840 -0.026 0.000 0.802 126 L CB 0.841 42.904 42.059 0.008 0.000 1.175 126 L HN 0.165 nan 8.230 nan 0.000 0.448 127 W N 1.135 122.441 121.300 0.011 0.000 2.627 127 W HA 0.522 5.180 4.660 -0.002 0.000 0.339 127 W C -0.242 176.285 176.519 0.012 0.000 1.058 127 W CA -0.404 56.949 57.345 0.013 0.000 1.223 127 W CB 1.871 31.339 29.460 0.013 0.000 1.389 127 W HN 0.291 nan 8.180 nan 0.000 0.541 128 K N 0.584 121.145 120.400 0.268 0.000 2.482 128 K HA 0.816 5.135 4.320 -0.002 0.000 0.257 128 K C -1.457 175.246 176.600 0.172 0.000 0.969 128 K CA -0.984 55.402 56.287 0.166 0.000 0.842 128 K CB 1.253 33.809 32.500 0.093 0.000 1.359 128 K HN 0.731 nan 8.250 nan 0.000 0.441 129 c N 2.562 121.233 118.600 0.118 0.000 2.340 129 c HA 0.847 5.416 4.570 -0.002 0.000 0.323 129 c C -0.289 173.846 174.090 0.075 0.000 1.260 129 c CA 0.546 56.935 56.329 0.101 0.000 1.464 129 c CB -0.090 42.465 42.510 0.075 0.000 2.156 129 c HN 1.224 nan 8.230 nan 0.000 0.476 130 T N 2.390 116.989 114.554 0.075 0.000 2.907 130 T HA 0.778 5.127 4.350 -0.002 0.000 0.292 130 T C -0.582 174.157 174.700 0.064 0.000 1.043 130 T CA -0.502 61.634 62.100 0.061 0.000 1.003 130 T CB 1.725 70.625 68.868 0.054 0.000 1.084 130 T HN 0.900 nan 8.240 nan 0.000 0.483 131 S N 0.317 116.052 115.700 0.058 0.000 2.549 131 S HA 0.498 4.967 4.470 -0.002 0.000 0.280 131 S C -0.756 173.880 174.600 0.060 0.000 1.109 131 S CA -0.650 57.589 58.200 0.065 0.000 0.905 131 S CB 1.527 64.767 63.200 0.068 0.000 1.081 131 S HN 0.898 nan 8.310 nan 0.000 0.477 132 D N 2.161 122.599 120.400 0.064 0.000 2.388 132 D HA 0.156 4.795 4.640 -0.002 0.000 0.221 132 D C 0.368 176.710 176.300 0.070 0.000 1.133 132 D CA -0.110 53.925 54.000 0.058 0.000 0.831 132 D CB -0.090 40.740 40.800 0.051 0.000 0.962 132 D HN 0.510 nan 8.370 nan 0.000 0.502 133 Q N 0.444 120.296 119.800 0.087 0.000 2.535 133 Q HA 0.106 4.445 4.340 -0.002 0.000 0.228 133 Q C -0.120 175.949 176.000 0.114 0.000 1.062 133 Q CA -0.224 55.652 55.803 0.121 0.000 0.967 133 Q CB 0.631 29.464 28.738 0.158 0.000 1.273 133 Q HN 0.160 nan 8.270 nan 0.000 0.554 134 D N 1.321 121.820 120.400 0.165 0.000 2.455 134 D HA -0.025 4.614 4.640 -0.002 0.000 0.241 134 D C 1.185 177.485 176.300 0.000 0.000 1.138 134 D CA 0.737 54.788 54.000 0.086 0.000 0.877 134 D CB 0.930 41.804 40.800 0.123 0.000 1.187 134 D HN 0.751 nan 8.370 nan 0.000 0.451 135 E N 2.910 123.081 120.200 -0.047 0.000 2.136 135 E HA -0.318 4.031 4.350 -0.002 0.000 0.202 135 E C 1.692 178.204 176.600 -0.147 0.000 1.019 135 E CA 2.225 58.583 56.400 -0.069 0.000 0.819 135 E CB -1.068 28.594 29.700 -0.063 0.000 0.739 135 E HN 0.791 nan 8.360 nan 0.000 0.458 136 Q N -1.717 117.887 119.800 -0.327 0.000 2.437 136 Q HA 0.023 4.362 4.340 -0.002 0.000 0.210 136 Q C 1.113 176.804 176.000 -0.515 0.000 0.972 136 Q CA 1.391 56.906 55.803 -0.481 0.000 0.903 136 Q CB -0.191 28.159 28.738 -0.646 0.000 0.967 136 Q HN 0.579 nan 8.270 nan 0.000 0.486 137 F N 0.470 120.428 119.950 0.013 0.000 2.682 137 F HA 0.418 4.944 4.527 -0.002 0.000 0.308 137 F C 0.462 176.267 175.800 0.009 0.000 1.093 137 F CA -1.138 56.870 58.000 0.013 0.000 1.244 137 F CB 0.481 39.492 39.000 0.019 0.000 1.052 137 F HN -0.080 nan 8.300 nan 0.000 0.573 138 I N 3.498 124.136 120.570 0.115 0.000 2.556 138 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 138 I C -1.839 174.312 176.117 0.057 0.000 1.114 138 I CA -1.692 59.656 61.300 0.079 0.000 1.418 138 I CB 0.368 38.395 38.000 0.046 0.000 1.394 138 I HN -0.176 nan 8.210 nan 0.000 0.552 139 P HA 0.016 nan 4.420 nan 0.000 0.269 139 P C -0.552 176.758 177.300 0.015 0.000 1.215 139 P CA -0.519 62.596 63.100 0.025 0.000 0.780 139 P CB 0.440 32.143 31.700 0.005 0.000 0.898 140 K N 1.453 121.857 120.400 0.007 0.000 2.491 140 K HA 0.155 4.474 4.320 -0.002 0.000 0.279 140 K C 1.063 177.665 176.600 0.003 0.000 1.026 140 K CA 1.074 57.363 56.287 0.003 0.000 1.070 140 K CB -0.779 31.720 32.500 -0.002 0.000 0.887 140 K HN 0.784 nan 8.250 nan 0.000 0.481 141 G N 2.758 111.563 108.800 0.008 0.000 2.213 141 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.236 141 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.236 141 G C -0.020 174.894 174.900 0.022 0.000 0.991 141 G CA 0.022 45.130 45.100 0.012 0.000 0.629 141 G HN 0.673 nan 8.290 nan 0.000 0.517 142 c N 1.490 120.104 118.600 0.023 0.000 2.365 142 c HA 0.917 5.486 4.570 -0.002 0.000 0.349 142 c C 0.927 175.036 174.090 0.030 0.000 1.191 142 c CA 0.195 56.544 56.329 0.033 0.000 2.114 142 c CB 1.331 43.863 42.510 0.036 0.000 2.367 142 c HN 1.071 nan 8.230 nan 0.000 0.530 143 S N 1.408 117.129 115.700 0.034 0.000 2.709 143 S HA 0.707 5.176 4.470 -0.002 0.000 0.302 143 S C -0.617 174.002 174.600 0.031 0.000 1.127 143 S CA -0.788 57.428 58.200 0.028 0.000 0.905 143 S CB 1.102 64.317 63.200 0.026 0.000 1.151 143 S HN 0.807 nan 8.310 nan 0.000 0.510 144 R N 0.000 120.515 120.500 0.025 0.000 2.786 144 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 144 R CA 0.000 56.116 56.100 0.027 0.000 0.921 144 R CB 0.000 30.312 30.300 0.020 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535