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 2zf9_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPAAGQAYDA GNLDVASSPV KPTLSITKKT LTAAEAPNAK VTXELSVEGA DATA SEQUENCE ADKYAATGLH IQFDPKLKLI PDEDGALATA GRAARLLELK KAEADTDNSF DATA SEQUENCE FTATGSSTNN GKDGVLWSFV LQVPADAQPG DKYDVQVAYQ SRTTNEDLFT DATA SEQUENCE NVKKDEEGLL XQAWTFTQGI EQGYIQVES 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.813 174.900 -0.144 0.000 0.946 3 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 4 P HA 0.506 nan 4.420 nan 0.000 0.278 4 P C 0.166 177.466 177.300 -0.001 0.000 1.258 4 P CA 0.260 63.317 63.100 -0.073 0.000 0.811 4 P CB 1.194 32.867 31.700 -0.045 0.000 1.063 5 A N 1.110 123.975 122.820 0.074 0.000 2.429 5 A HA 0.427 4.748 4.320 0.001 0.000 0.242 5 A C 0.765 178.418 177.584 0.115 0.000 1.088 5 A CA 0.177 52.308 52.037 0.156 0.000 0.784 5 A CB -0.791 18.418 19.000 0.349 0.000 1.038 5 A HN 0.676 nan 8.150 nan 0.000 0.501 6 A N -0.047 122.840 122.820 0.111 0.000 2.327 6 A HA 0.620 4.941 4.320 0.001 0.000 0.255 6 A C 1.389 179.023 177.584 0.084 0.000 1.099 6 A CA 0.859 52.943 52.037 0.079 0.000 0.801 6 A CB -0.622 18.418 19.000 0.066 0.000 1.062 6 A HN 2.915 nan 8.150 nan 0.000 0.496 7 G N -0.428 108.401 108.800 0.048 0.000 2.496 7 G HA2 -0.166 3.794 3.960 0.001 0.000 0.243 7 G HA3 -0.166 3.794 3.960 0.001 0.000 0.243 7 G C -0.096 174.838 174.900 0.058 0.000 1.176 7 G CA 0.202 45.321 45.100 0.031 0.000 0.940 7 G HN 1.036 nan 8.290 nan 0.000 0.573 8 Q N 0.773 120.624 119.800 0.085 0.000 2.327 8 Q HA 0.530 4.870 4.340 0.001 0.000 0.254 8 Q C 0.758 176.849 176.000 0.152 0.000 0.952 8 Q CA 0.031 55.898 55.803 0.107 0.000 0.884 8 Q CB 1.228 30.030 28.738 0.106 0.000 1.224 8 Q HN 1.240 nan 8.270 nan 0.000 0.422 9 A N 2.524 125.389 122.820 0.075 0.000 2.546 9 A HA -0.052 4.268 4.320 0.001 0.000 0.243 9 A C -0.817 176.776 177.584 0.016 0.000 1.063 9 A CA 0.077 52.140 52.037 0.043 0.000 0.757 9 A CB -0.117 18.892 19.000 0.015 0.000 0.991 9 A HN 0.679 nan 8.150 nan 0.000 0.503 10 Y N 1.970 122.138 120.300 -0.221 0.000 2.442 10 Y HA 0.271 4.822 4.550 0.001 0.000 0.330 10 Y C 0.338 176.133 175.900 -0.175 0.000 1.129 10 Y CA 0.092 57.947 58.100 -0.408 0.000 1.365 10 Y CB 0.672 38.824 38.460 -0.513 0.000 1.233 10 Y HN 0.728 nan 8.280 nan 0.000 0.529 11 D N 5.000 125.056 120.400 -0.574 0.000 2.396 11 D HA 0.277 4.918 4.640 0.001 0.000 0.225 11 D C 0.110 176.252 176.300 -0.264 0.000 1.121 11 D CA -0.048 53.780 54.000 -0.287 0.000 0.853 11 D CB 1.085 41.753 40.800 -0.220 0.000 1.043 11 D HN 0.674 nan 8.370 nan 0.000 0.500 12 A N 3.272 126.116 122.820 0.039 0.000 2.251 12 A HA 0.516 4.836 4.320 0.001 0.000 0.209 12 A C 1.491 179.127 177.584 0.086 0.000 1.187 12 A CA 0.613 52.755 52.037 0.175 0.000 0.823 12 A CB -0.744 18.386 19.000 0.217 0.000 0.846 12 A HN 0.931 nan 8.150 nan 0.000 0.486 13 G N 1.267 110.080 108.800 0.023 0.000 2.574 13 G HA2 -0.408 3.553 3.960 0.001 0.000 0.286 13 G HA3 -0.408 3.553 3.960 0.001 0.000 0.286 13 G C 0.380 175.300 174.900 0.033 0.000 1.212 13 G CA 0.596 45.708 45.100 0.020 0.000 0.979 13 G HN 1.228 nan 8.290 nan 0.000 0.557 14 N N 0.694 119.416 118.700 0.037 0.000 2.276 14 N HA 0.303 5.044 4.740 0.001 0.000 0.212 14 N C 0.760 176.299 175.510 0.049 0.000 1.127 14 N CA 0.055 53.127 53.050 0.038 0.000 0.834 14 N CB -0.080 38.425 38.487 0.029 0.000 1.014 14 N HN 0.682 nan 8.380 nan 0.000 0.491 15 L N 0.188 121.451 121.223 0.066 0.000 2.439 15 L HA 0.118 4.459 4.340 0.001 0.000 0.269 15 L C 0.270 177.186 176.870 0.077 0.000 1.179 15 L CA -0.308 54.579 54.840 0.077 0.000 0.828 15 L CB 0.405 42.526 42.059 0.104 0.000 1.106 15 L HN 0.107 nan 8.230 nan 0.000 0.467 16 D N 1.890 122.334 120.400 0.073 0.000 2.468 16 D HA 0.135 4.775 4.640 0.001 0.000 0.218 16 D C 0.803 177.163 176.300 0.101 0.000 1.155 16 D CA -0.272 53.772 54.000 0.075 0.000 0.924 16 D CB 1.096 41.931 40.800 0.058 0.000 1.029 16 D HN 0.218 nan 8.370 nan 0.000 0.515 17 V N 3.631 123.620 119.914 0.125 0.000 2.343 17 V HA -0.215 3.905 4.120 0.001 0.000 0.247 17 V C 2.480 178.738 176.094 0.274 0.000 1.051 17 V CA 1.945 64.359 62.300 0.189 0.000 1.036 17 V CB -0.724 31.195 31.823 0.161 0.000 0.654 17 V HN 0.648 nan 8.190 nan 0.000 0.451 18 A N 0.657 123.617 122.820 0.233 0.000 2.070 18 A HA -0.169 4.151 4.320 0.001 0.000 0.220 18 A C 2.386 180.025 177.584 0.091 0.000 1.159 18 A CA 1.869 54.049 52.037 0.238 0.000 0.656 18 A CB -0.549 18.556 19.000 0.175 0.000 0.800 18 A HN 0.700 nan 8.150 nan 0.000 0.453 19 S N -0.802 114.941 115.700 0.070 0.000 2.593 19 S HA 0.111 4.581 4.470 0.001 0.000 0.217 19 S C 0.894 175.489 174.600 -0.009 0.000 0.966 19 S CA 0.528 58.740 58.200 0.020 0.000 0.914 19 S CB -0.659 62.559 63.200 0.030 0.000 0.776 19 S HN 0.401 nan 8.310 nan 0.000 0.523 20 S N 3.439 119.140 115.700 0.001 0.000 2.629 20 S HA 0.164 4.635 4.470 0.001 0.000 0.302 20 S C -1.347 173.187 174.600 -0.109 0.000 1.244 20 S CA -1.061 57.124 58.200 -0.026 0.000 1.098 20 S CB 0.528 63.737 63.200 0.014 0.000 0.858 20 S HN 0.244 nan 8.310 nan 0.000 0.502 21 P HA -0.031 nan 4.420 nan 0.000 0.218 21 P C -0.283 176.948 177.300 -0.116 0.000 1.148 21 P CA 0.690 63.742 63.100 -0.080 0.000 0.822 21 P CB 0.079 31.758 31.700 -0.036 0.000 0.784 22 V N 0.500 120.352 119.914 -0.103 0.000 2.417 22 V HA 0.271 4.392 4.120 0.001 0.000 0.291 22 V C 0.250 176.205 176.094 -0.232 0.000 1.024 22 V CA -0.455 61.779 62.300 -0.111 0.000 0.861 22 V CB 1.751 33.574 31.823 0.000 0.000 0.985 22 V HN -0.099 nan 8.190 nan 0.000 0.436 23 K N 5.260 125.434 120.400 -0.376 0.000 2.687 23 K HA 0.397 4.718 4.320 0.001 0.000 0.197 23 K C -2.829 173.575 176.600 -0.327 0.000 1.049 23 K CA -1.516 54.306 56.287 -0.776 0.000 1.030 23 K CB 1.660 33.284 32.500 -1.459 0.000 1.261 23 K HN 0.421 nan 8.250 nan 0.000 0.565 24 P HA 0.054 nan 4.420 nan 0.000 0.271 24 P C -0.703 176.557 177.300 -0.066 0.000 1.218 24 P CA -0.177 62.839 63.100 -0.140 0.000 0.780 24 P CB 0.802 32.259 31.700 -0.406 0.000 0.901 25 T N 3.210 117.698 114.554 -0.110 0.000 2.779 25 T HA 0.480 4.830 4.350 0.001 0.000 0.280 25 T C -0.193 174.392 174.700 -0.192 0.000 0.987 25 T CA -0.481 61.560 62.100 -0.099 0.000 0.966 25 T CB 0.285 69.142 68.868 -0.019 0.000 0.933 25 T HN 0.155 nan 8.240 nan 0.000 0.442 26 L N 3.606 124.690 121.223 -0.230 0.000 2.296 26 L HA 0.669 5.009 4.340 0.001 0.000 0.286 26 L C 0.306 177.123 176.870 -0.089 0.000 1.023 26 L CA -0.686 54.036 54.840 -0.197 0.000 0.812 26 L CB 1.503 43.396 42.059 -0.275 0.000 1.223 26 L HN 0.745 nan 8.230 nan 0.000 0.421 27 S N 3.524 119.204 115.700 -0.033 0.000 2.536 27 S HA 0.751 5.221 4.470 0.001 0.000 0.287 27 S C -0.843 173.777 174.600 0.034 0.000 1.101 27 S CA -0.798 57.398 58.200 -0.007 0.000 0.950 27 S CB 2.119 65.309 63.200 -0.017 0.000 1.056 27 S HN 0.438 nan 8.310 nan 0.000 0.481 28 I N 1.962 122.554 120.570 0.037 0.000 2.493 28 I HA 0.307 4.478 4.170 0.001 0.000 0.298 28 I C 0.234 176.336 176.117 -0.025 0.000 0.998 28 I CA -0.746 60.593 61.300 0.065 0.000 1.137 28 I CB 2.098 40.179 38.000 0.135 0.000 1.310 28 I HN 0.689 nan 8.210 nan 0.000 0.445 29 T N 5.226 119.752 114.554 -0.047 0.000 2.777 29 T HA -0.084 4.267 4.350 0.001 0.000 0.273 29 T C 0.064 174.629 174.700 -0.225 0.000 1.016 29 T CA 0.499 62.529 62.100 -0.118 0.000 1.156 29 T CB -0.316 68.475 68.868 -0.128 0.000 1.019 29 T HN 0.402 nan 8.240 nan 0.000 0.503 30 K N 2.865 123.080 120.400 -0.308 0.000 2.347 30 K HA 0.295 4.615 4.320 0.001 0.000 0.262 30 K C -0.113 176.300 176.600 -0.311 0.000 1.052 30 K CA -0.756 55.154 56.287 -0.628 0.000 0.946 30 K CB 0.769 32.871 32.500 -0.663 0.000 1.220 30 K HN 0.208 nan 8.250 nan 0.000 0.450 31 K N 1.873 122.162 120.400 -0.186 0.000 2.213 31 K HA 0.238 4.559 4.320 0.001 0.000 0.270 31 K C -0.928 175.738 176.600 0.109 0.000 1.002 31 K CA -0.233 56.042 56.287 -0.020 0.000 0.868 31 K CB 1.237 33.729 32.500 -0.014 0.000 1.093 31 K HN 0.270 nan 8.250 nan 0.000 0.454 32 T N 5.106 119.717 114.554 0.094 0.000 2.794 32 T HA 0.509 4.860 4.350 0.001 0.000 0.280 32 T C -0.334 174.409 174.700 0.073 0.000 0.987 32 T CA -0.669 61.500 62.100 0.115 0.000 0.993 32 T CB 0.468 69.399 68.868 0.106 0.000 0.939 32 T HN 0.383 nan 8.240 nan 0.000 0.449 33 L N 2.406 123.676 121.223 0.078 0.000 2.333 33 L HA 0.593 4.934 4.340 0.001 0.000 0.269 33 L C 1.016 177.916 176.870 0.049 0.000 1.010 33 L CA -1.260 53.613 54.840 0.055 0.000 0.818 33 L CB 1.918 44.011 42.059 0.058 0.000 1.306 33 L HN 0.695 nan 8.230 nan 0.000 0.430 34 T N -1.622 112.953 114.554 0.035 0.000 2.898 34 T HA 0.292 4.643 4.350 0.001 0.000 0.301 34 T C 1.098 175.818 174.700 0.034 0.000 1.049 34 T CA -0.051 62.067 62.100 0.030 0.000 1.095 34 T CB 1.569 70.450 68.868 0.021 0.000 0.976 34 T HN 0.688 nan 8.240 nan 0.000 0.539 35 A N 2.007 124.846 122.820 0.032 0.000 2.019 35 A HA 0.211 4.531 4.320 0.001 0.000 0.219 35 A C 2.563 180.164 177.584 0.029 0.000 1.164 35 A CA 1.556 53.613 52.037 0.034 0.000 0.644 35 A CB -1.340 17.677 19.000 0.028 0.000 0.805 35 A HN 1.207 nan 8.150 nan 0.000 0.449 36 A N -0.383 122.450 122.820 0.022 0.000 1.872 36 A HA -0.125 4.195 4.320 0.001 0.000 0.214 36 A C 2.025 179.619 177.584 0.017 0.000 1.187 36 A CA 1.665 53.713 52.037 0.018 0.000 0.614 36 A CB -0.451 18.558 19.000 0.014 0.000 0.826 36 A HN 0.612 nan 8.150 nan 0.000 0.442 37 E N -0.317 119.894 120.200 0.017 0.000 2.158 37 E HA 0.027 4.377 4.350 0.001 0.000 0.191 37 E C 2.080 178.689 176.600 0.015 0.000 0.982 37 E CA 0.713 57.120 56.400 0.013 0.000 0.823 37 E CB -0.217 29.490 29.700 0.010 0.000 0.766 37 E HN 0.513 nan 8.360 nan 0.000 0.468 38 A N 1.651 124.487 122.820 0.027 0.000 1.884 38 A HA -0.123 4.198 4.320 0.001 0.000 0.219 38 A C -1.275 176.321 177.584 0.021 0.000 1.197 38 A CA 0.861 52.920 52.037 0.035 0.000 0.637 38 A CB -1.667 17.374 19.000 0.068 0.000 0.827 38 A HN 0.235 nan 8.150 nan 0.000 0.450 39 P HA 0.107 nan 4.420 nan 0.000 0.263 39 P C -0.109 177.190 177.300 -0.001 0.000 1.195 39 P CA 0.414 63.524 63.100 0.017 0.000 0.762 39 P CB 0.196 31.910 31.700 0.023 0.000 0.799 40 N N -0.264 118.426 118.700 -0.016 0.000 2.828 40 N HA -0.205 4.535 4.740 0.001 0.000 0.248 40 N C -0.010 175.480 175.510 -0.032 0.000 1.044 40 N CA 1.223 54.258 53.050 -0.025 0.000 0.851 40 N CB -1.628 36.852 38.487 -0.013 0.000 1.136 40 N HN 0.553 nan 8.380 nan 0.000 0.572 41 A N 0.998 123.797 122.820 -0.034 0.000 2.488 41 A HA 0.208 4.529 4.320 0.001 0.000 0.249 41 A C 0.629 178.181 177.584 -0.054 0.000 1.083 41 A CA 0.328 52.344 52.037 -0.035 0.000 0.768 41 A CB 0.306 19.292 19.000 -0.024 0.000 1.017 41 A HN 0.187 nan 8.150 nan 0.000 0.496 42 K N 2.442 122.812 120.400 -0.049 0.000 2.250 42 K HA 0.391 4.712 4.320 0.001 0.000 0.280 42 K C -1.034 175.525 176.600 -0.068 0.000 1.098 42 K CA -0.199 56.051 56.287 -0.061 0.000 0.916 42 K CB 0.996 33.466 32.500 -0.050 0.000 1.209 42 K HN 0.464 nan 8.250 nan 0.000 0.461 43 V N 3.309 123.171 119.914 -0.088 0.000 2.394 43 V HA 0.146 4.267 4.120 0.001 0.000 0.282 43 V C 0.549 176.557 176.094 -0.144 0.000 1.031 43 V CA -0.691 61.550 62.300 -0.098 0.000 0.881 43 V CB 1.493 33.261 31.823 -0.091 0.000 0.982 43 V HN 0.740 nan 8.190 nan 0.000 0.451 47 L N 1.941 123.381 121.223 0.361 0.000 2.264 47 L HA 0.568 4.909 4.340 0.001 0.000 0.289 47 L C -1.019 175.973 176.870 0.203 0.000 1.044 47 L CA 0.317 55.342 54.840 0.308 0.000 0.807 47 L CB 1.422 43.730 42.059 0.414 0.000 1.192 47 L HN 0.437 nan 8.230 nan 0.000 0.425 48 S N 3.240 119.008 115.700 0.112 0.000 2.621 48 S HA 0.813 5.283 4.470 0.001 0.000 0.302 48 S C -0.937 173.679 174.600 0.026 0.000 1.093 48 S CA -0.628 57.612 58.200 0.066 0.000 1.017 48 S CB 2.067 65.288 63.200 0.035 0.000 1.077 48 S HN 0.433 nan 8.310 nan 0.000 0.517 49 V N 1.876 121.805 119.914 0.025 0.000 2.540 49 V HA 0.550 4.670 4.120 0.001 0.000 0.302 49 V C -0.215 175.879 176.094 -0.001 0.000 1.035 49 V CA -0.556 61.731 62.300 -0.021 0.000 0.873 49 V CB 1.646 33.489 31.823 0.033 0.000 0.992 49 V HN 0.872 nan 8.190 nan 0.000 0.428 50 E N 2.458 122.637 120.200 -0.036 0.000 2.312 50 E HA 0.572 4.923 4.350 0.001 0.000 0.267 50 E C 0.659 177.246 176.600 -0.021 0.000 0.894 50 E CA 0.065 56.459 56.400 -0.010 0.000 0.773 50 E CB 2.041 31.733 29.700 -0.013 0.000 1.241 50 E HN 0.989 nan 8.360 nan 0.000 0.432 51 G N 1.957 110.758 108.800 0.001 0.000 2.143 51 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 51 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 51 G C 0.325 175.234 174.900 0.016 0.000 0.991 51 G CA 0.489 45.581 45.100 -0.013 0.000 0.689 51 G HN 0.727 nan 8.290 nan 0.000 0.522 52 A N -1.188 121.687 122.820 0.092 0.000 2.635 52 A HA 0.833 5.153 4.320 0.001 0.000 0.279 52 A C 1.144 178.915 177.584 0.312 0.000 1.122 52 A CA 1.212 53.373 52.037 0.206 0.000 0.965 52 A CB 0.140 19.292 19.000 0.253 0.000 1.221 52 A HN 2.135 nan 8.150 nan 0.000 0.566 53 A N 1.044 123.983 122.820 0.199 0.000 2.546 53 A HA 0.396 4.716 4.320 0.001 0.000 0.243 53 A C 0.495 178.127 177.584 0.080 0.000 1.063 53 A CA 0.779 52.903 52.037 0.145 0.000 0.757 53 A CB -0.218 18.828 19.000 0.076 0.000 0.991 53 A HN 0.605 nan 8.150 nan 0.000 0.503 54 D N 0.813 121.217 120.400 0.007 0.000 3.076 54 D HA -0.124 4.516 4.640 0.001 0.000 0.218 54 D C 0.444 176.740 176.300 -0.007 0.000 1.156 54 D CA 1.580 55.558 54.000 -0.036 0.000 0.921 54 D CB -0.554 40.233 40.800 -0.021 0.000 1.113 54 D HN 0.705 nan 8.370 nan 0.000 0.418 55 K N -0.786 119.651 120.400 0.061 0.000 2.481 55 K HA 0.105 4.425 4.320 0.001 0.000 0.210 55 K C 0.527 177.218 176.600 0.152 0.000 1.161 55 K CA 0.121 56.471 56.287 0.105 0.000 1.023 55 K CB 0.880 33.466 32.500 0.143 0.000 0.971 55 K HN 0.472 nan 8.250 nan 0.000 0.577 56 Y N -2.678 117.593 120.300 -0.047 0.000 2.638 56 Y HA 0.748 5.298 4.550 0.001 0.000 0.339 56 Y C 0.304 176.108 175.900 -0.159 0.000 1.084 56 Y CA -0.973 57.036 58.100 -0.152 0.000 1.068 56 Y CB 1.260 39.501 38.460 -0.365 0.000 1.294 56 Y HN -0.195 nan 8.280 nan 0.000 0.480 57 A N 0.772 123.494 122.820 -0.163 0.000 1.660 57 A HA 0.674 4.994 4.320 0.001 0.000 0.204 57 A C 0.169 177.722 177.584 -0.053 0.000 1.880 57 A CA 0.376 52.295 52.037 -0.197 0.000 1.437 57 A CB -0.596 18.321 19.000 -0.138 0.000 1.444 57 A HN 1.379 nan 8.150 nan 0.000 0.360 58 A N 1.291 124.099 122.820 -0.020 0.000 2.252 58 A HA 0.636 4.956 4.320 0.001 0.000 0.309 58 A C 0.147 177.740 177.584 0.016 0.000 1.285 58 A CA 0.470 52.522 52.037 0.024 0.000 0.900 58 A CB -0.242 18.788 19.000 0.052 0.000 1.157 58 A HN 1.104 nan 8.150 nan 0.000 0.536 59 T N -0.446 114.151 114.554 0.072 0.000 2.909 59 T HA 0.778 5.128 4.350 0.001 0.000 0.299 59 T C -0.289 174.520 174.700 0.182 0.000 1.073 59 T CA -0.176 62.002 62.100 0.130 0.000 0.999 59 T CB 1.922 70.873 68.868 0.139 0.000 1.098 59 T HN 1.449 nan 8.240 nan 0.000 0.477 60 G N 1.967 110.939 108.800 0.288 0.000 2.753 60 G HA2 0.611 4.571 3.960 0.001 0.000 0.282 60 G HA3 0.611 4.571 3.960 0.001 0.000 0.282 60 G C -1.394 173.740 174.900 0.391 0.000 1.512 60 G CA -0.778 44.515 45.100 0.322 0.000 1.076 60 G HN 0.853 nan 8.290 nan 0.000 0.545 61 L N 2.392 123.663 121.223 0.080 0.000 2.404 61 L HA 0.407 4.747 4.340 0.001 0.000 0.272 61 L C -0.773 176.056 176.870 -0.069 0.000 0.980 61 L CA -0.974 53.956 54.840 0.150 0.000 0.836 61 L CB 2.273 44.412 42.059 0.134 0.000 1.238 61 L HN 0.543 nan 8.230 nan 0.000 0.408 62 H N 3.820 122.971 119.070 0.135 0.000 2.562 62 H HA 0.471 5.027 4.556 0.001 0.000 0.314 62 H C -0.421 174.792 175.328 -0.192 0.000 1.079 62 H CA -0.253 55.778 56.048 -0.028 0.000 1.349 62 H CB 1.327 31.080 29.762 -0.014 0.000 1.432 62 H HN 0.257 nan 8.280 nan 0.000 0.479 63 I N 4.181 124.505 120.570 -0.410 0.000 2.362 63 I HA 0.176 4.347 4.170 0.001 0.000 0.289 63 I C -0.019 175.930 176.117 -0.280 0.000 0.994 63 I CA -0.703 60.339 61.300 -0.430 0.000 1.158 63 I CB 1.193 38.620 38.000 -0.954 0.000 1.315 63 I HN 0.713 nan 8.210 nan 0.000 0.451 64 Q N 6.513 126.269 119.800 -0.074 0.000 2.348 64 Q HA 0.829 5.169 4.340 0.001 0.000 0.271 64 Q C -1.538 174.506 176.000 0.074 0.000 1.067 64 Q CA -0.756 54.974 55.803 -0.122 0.000 0.839 64 Q CB 2.829 31.489 28.738 -0.131 0.000 1.354 64 Q HN 0.458 nan 8.270 nan 0.000 0.447 65 F N -2.135 117.865 119.950 0.084 0.000 2.643 65 F HA 0.441 4.968 4.527 0.001 0.000 0.314 65 F C -0.453 175.424 175.800 0.129 0.000 1.096 65 F CA -1.550 56.531 58.000 0.135 0.000 0.953 65 F CB 0.895 40.005 39.000 0.183 0.000 1.345 65 F HN 0.510 nan 8.300 nan 0.000 0.468 66 D N 2.549 123.184 120.400 0.390 0.000 2.581 66 D HA 0.031 4.671 4.640 0.001 0.000 0.238 66 D C -1.634 174.856 176.300 0.316 0.000 1.145 66 D CA -0.773 53.415 54.000 0.313 0.000 0.866 66 D CB 1.326 42.384 40.800 0.431 0.000 1.151 66 D HN 0.278 nan 8.370 nan 0.000 0.500 67 P HA -0.169 nan 4.420 nan 0.000 0.218 67 P C 1.141 178.553 177.300 0.187 0.000 1.146 67 P CA 1.130 64.308 63.100 0.129 0.000 0.813 67 P CB 0.242 31.982 31.700 0.066 0.000 0.778 68 K N -0.989 119.540 120.400 0.215 0.000 2.283 68 K HA -0.026 4.294 4.320 0.001 0.000 0.202 68 K C 1.008 177.664 176.600 0.093 0.000 1.048 68 K CA 0.570 56.965 56.287 0.181 0.000 0.948 68 K CB -0.481 32.200 32.500 0.301 0.000 0.742 68 K HN 0.296 nan 8.250 nan 0.000 0.458 69 L N 1.446 122.748 121.223 0.130 0.000 2.453 69 L HA 0.105 4.445 4.340 0.001 0.000 0.261 69 L C 0.157 177.101 176.870 0.124 0.000 1.179 69 L CA -0.058 54.793 54.840 0.018 0.000 0.813 69 L CB 0.471 42.526 42.059 -0.008 0.000 1.110 69 L HN -0.092 nan 8.230 nan 0.000 0.466 70 K N 2.228 122.616 120.400 -0.020 0.000 2.345 70 K HA 0.432 4.753 4.320 0.001 0.000 0.255 70 K C -1.146 175.376 176.600 -0.130 0.000 0.934 70 K CA -0.964 55.336 56.287 0.021 0.000 0.801 70 K CB 2.395 34.906 32.500 0.018 0.000 1.137 70 K HN 0.213 nan 8.250 nan 0.000 0.424 71 L N 4.177 125.338 121.223 -0.104 0.000 2.410 71 L HA 0.180 4.520 4.340 0.001 0.000 0.273 71 L C -0.711 176.117 176.870 -0.069 0.000 1.144 71 L CA 0.105 54.857 54.840 -0.146 0.000 0.863 71 L CB 0.263 42.304 42.059 -0.030 0.000 1.140 71 L HN 0.502 nan 8.230 nan 0.000 0.463 72 I N 7.641 128.162 120.570 -0.082 0.000 2.306 72 I HA 0.323 4.494 4.170 0.001 0.000 0.288 72 I C -1.981 174.102 176.117 -0.057 0.000 1.036 72 I CA -2.111 59.156 61.300 -0.055 0.000 1.221 72 I CB 0.575 38.545 38.000 -0.051 0.000 1.385 72 I HN 0.484 nan 8.210 nan 0.000 0.472 73 P HA 0.084 nan 4.420 nan 0.000 0.269 73 P C -0.303 176.979 177.300 -0.031 0.000 1.215 73 P CA -0.164 62.906 63.100 -0.050 0.000 0.780 73 P CB 0.599 32.277 31.700 -0.036 0.000 0.898 74 D N 0.850 121.236 120.400 -0.023 0.000 2.398 74 D HA -0.012 4.629 4.640 0.001 0.000 0.264 74 D C 0.888 177.183 176.300 -0.008 0.000 1.263 74 D CA -0.051 53.942 54.000 -0.012 0.000 1.037 74 D CB 0.096 40.896 40.800 -0.001 0.000 1.101 74 D HN 0.209 nan 8.370 nan 0.000 0.551 75 E N -0.757 119.441 120.200 -0.004 0.000 2.265 75 E HA -0.109 4.241 4.350 0.001 0.000 0.196 75 E C 0.724 177.324 176.600 0.000 0.000 0.996 75 E CA 0.794 57.193 56.400 -0.003 0.000 0.832 75 E CB -0.132 29.567 29.700 -0.002 0.000 0.756 75 E HN 0.470 nan 8.360 nan 0.000 0.491 76 D N -0.801 119.600 120.400 0.003 0.000 2.339 76 D HA 0.073 4.714 4.640 0.001 0.000 0.217 76 D C 1.174 177.477 176.300 0.005 0.000 1.050 76 D CA 0.755 54.759 54.000 0.006 0.000 0.856 76 D CB 0.776 41.583 40.800 0.011 0.000 0.922 76 D HN 0.274 nan 8.370 nan 0.000 0.518 77 G N 0.880 109.679 108.800 -0.001 0.000 2.157 77 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 77 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 77 G C 0.536 175.430 174.900 -0.011 0.000 0.979 77 G CA 0.140 45.237 45.100 -0.006 0.000 0.650 77 G HN 0.581 nan 8.290 nan 0.000 0.529 78 A N -0.065 122.751 122.820 -0.006 0.000 2.401 78 A HA 0.735 5.056 4.320 0.001 0.000 0.259 78 A C 1.504 179.056 177.584 -0.054 0.000 1.103 78 A CA 0.244 52.276 52.037 -0.009 0.000 0.789 78 A CB 0.344 19.361 19.000 0.028 0.000 1.035 78 A HN 0.663 nan 8.150 nan 0.000 0.491 79 L N 0.949 122.103 121.223 -0.115 0.000 2.156 79 L HA 0.154 4.495 4.340 0.001 0.000 0.208 79 L C 1.192 177.863 176.870 -0.333 0.000 1.095 79 L CA 1.297 55.978 54.840 -0.265 0.000 0.770 79 L CB -0.400 41.439 42.059 -0.367 0.000 0.914 79 L HN 0.829 nan 8.230 nan 0.000 0.439 80 A N -0.767 121.954 122.820 -0.165 0.000 2.606 80 A HA 0.600 4.920 4.320 0.001 0.000 0.293 80 A C -0.600 177.169 177.584 0.309 0.000 1.082 80 A CA -0.288 51.776 52.037 0.045 0.000 0.685 80 A CB 1.386 20.345 19.000 -0.068 0.000 1.284 80 A HN 0.022 nan 8.150 nan 0.000 0.408 81 T N -0.650 114.149 114.554 0.407 0.000 2.841 81 T HA 0.758 5.108 4.350 0.001 0.000 0.283 81 T C 0.129 174.949 174.700 0.199 0.000 1.000 81 T CA 0.131 62.423 62.100 0.321 0.000 0.977 81 T CB 1.379 70.329 68.868 0.137 0.000 0.979 81 T HN 2.086 nan 8.240 nan 0.000 0.446 82 A N 2.519 125.232 122.820 -0.178 0.000 2.462 82 A HA 0.670 4.990 4.320 0.001 0.000 0.243 82 A C 0.934 178.336 177.584 -0.302 0.000 1.076 82 A CA 0.079 51.696 52.037 -0.700 0.000 0.773 82 A CB -0.340 18.191 19.000 -0.783 0.000 1.010 82 A HN 1.326 nan 8.150 nan 0.000 0.493 83 G N 0.060 108.689 108.800 -0.285 0.000 2.828 83 G HA2 0.420 4.380 3.960 0.001 0.000 0.244 83 G HA3 0.420 4.380 3.960 0.001 0.000 0.244 83 G C 0.749 175.574 174.900 -0.125 0.000 1.365 83 G CA -0.567 44.453 45.100 -0.132 0.000 1.041 83 G HN 0.634 nan 8.290 nan 0.000 0.560 84 R N -0.435 120.022 120.500 -0.070 0.000 2.120 84 R HA -0.098 4.243 4.340 0.001 0.000 0.234 84 R C 2.695 178.967 176.300 -0.047 0.000 1.123 84 R CA 1.282 57.349 56.100 -0.054 0.000 0.975 84 R CB -0.797 29.485 30.300 -0.030 0.000 0.866 84 R HN 0.451 nan 8.270 nan 0.000 0.446 85 A N 1.129 123.932 122.820 -0.029 0.000 2.024 85 A HA -0.055 4.265 4.320 0.001 0.000 0.220 85 A C 2.045 179.621 177.584 -0.012 0.000 1.164 85 A CA 1.714 53.766 52.037 0.024 0.000 0.643 85 A CB -0.211 18.846 19.000 0.095 0.000 0.806 85 A HN 0.345 nan 8.150 nan 0.000 0.451 86 A N -0.107 122.651 122.820 -0.103 0.000 2.345 86 A HA 0.212 4.532 4.320 0.001 0.000 0.225 86 A C 1.814 179.311 177.584 -0.146 0.000 1.243 86 A CA 0.452 52.396 52.037 -0.155 0.000 0.875 86 A CB -0.413 18.400 19.000 -0.312 0.000 0.929 86 A HN 0.674 nan 8.150 nan 0.000 0.502 87 R N -0.203 120.229 120.500 -0.113 0.000 2.152 87 R HA -0.021 4.319 4.340 0.001 0.000 0.232 87 R C 0.930 177.179 176.300 -0.086 0.000 1.117 87 R CA 1.690 57.733 56.100 -0.095 0.000 0.981 87 R CB -0.513 29.744 30.300 -0.071 0.000 0.870 87 R HN 0.460 nan 8.270 nan 0.000 0.451 88 L N 1.070 122.237 121.223 -0.095 0.000 2.554 88 L HA 0.261 4.601 4.340 0.001 0.000 0.225 88 L C 0.610 177.422 176.870 -0.096 0.000 1.104 88 L CA -0.352 54.434 54.840 -0.089 0.000 0.866 88 L CB -0.001 42.002 42.059 -0.094 0.000 1.047 88 L HN 0.053 nan 8.230 nan 0.000 0.468 89 L N 0.731 121.885 121.223 -0.114 0.000 2.490 89 L HA -0.025 4.315 4.340 0.001 0.000 0.274 89 L C 1.277 178.108 176.870 -0.065 0.000 1.201 89 L CA 0.165 54.944 54.840 -0.103 0.000 0.869 89 L CB 0.638 42.633 42.059 -0.106 0.000 1.123 89 L HN 0.134 nan 8.230 nan 0.000 0.484 90 E N 1.999 122.170 120.200 -0.047 0.000 2.158 90 E HA -0.027 4.324 4.350 0.001 0.000 0.191 90 E C -0.200 176.396 176.600 -0.006 0.000 0.982 90 E CA 0.500 56.884 56.400 -0.026 0.000 0.823 90 E CB 0.311 29.997 29.700 -0.022 0.000 0.766 90 E HN 0.363 nan 8.360 nan 0.000 0.468 91 L N 0.934 122.160 121.223 0.005 0.000 2.333 91 L HA 0.397 4.737 4.340 0.001 0.000 0.280 91 L C -1.471 175.435 176.870 0.060 0.000 1.004 91 L CA -0.340 54.521 54.840 0.035 0.000 0.820 91 L CB 1.193 43.278 42.059 0.042 0.000 1.247 91 L HN -0.288 nan 8.230 nan 0.000 0.416 92 K N 5.049 125.507 120.400 0.096 0.000 2.553 92 K HA 0.515 4.835 4.320 0.001 0.000 0.250 92 K C -1.542 175.228 176.600 0.283 0.000 0.953 92 K CA -0.835 55.572 56.287 0.200 0.000 0.800 92 K CB 2.291 34.836 32.500 0.075 0.000 1.243 92 K HN 0.496 nan 8.250 nan 0.000 0.435 93 K N 1.673 122.274 120.400 0.335 0.000 2.523 93 K HA 0.706 5.026 4.320 0.001 0.000 0.257 93 K C -1.922 174.621 176.600 -0.095 0.000 0.932 93 K CA -0.670 55.708 56.287 0.152 0.000 0.812 93 K CB 2.077 34.615 32.500 0.065 0.000 1.326 93 K HN 0.695 nan 8.250 nan 0.000 0.433 94 A N 3.402 126.128 122.820 -0.156 0.000 2.356 94 A HA 0.581 4.902 4.320 0.001 0.000 0.310 94 A C -1.289 176.222 177.584 -0.121 0.000 1.075 94 A CA -0.604 51.227 52.037 -0.343 0.000 0.746 94 A CB 0.983 19.686 19.000 -0.495 0.000 1.221 94 A HN 0.840 nan 8.150 nan 0.000 0.443 95 E N 1.432 121.608 120.200 -0.040 0.000 2.429 95 E HA 0.723 5.074 4.350 0.001 0.000 0.276 95 E C -0.242 176.426 176.600 0.114 0.000 0.953 95 E CA -0.974 55.453 56.400 0.046 0.000 0.787 95 E CB 1.740 31.494 29.700 0.090 0.000 1.307 95 E HN 0.940 nan 8.360 nan 0.000 0.458 96 A N 1.007 123.883 122.820 0.093 0.000 2.520 96 A HA 0.124 4.444 4.320 0.001 0.000 0.235 96 A C -0.131 177.534 177.584 0.134 0.000 1.065 96 A CA 0.831 52.938 52.037 0.116 0.000 0.764 96 A CB 0.334 19.378 19.000 0.073 0.000 1.002 96 A HN 0.825 nan 8.150 nan 0.000 0.502 97 D N -0.923 119.562 120.400 0.143 0.000 3.054 97 D HA 0.181 4.821 4.640 0.001 0.000 0.209 97 D C 0.908 177.238 176.300 0.049 0.000 1.527 97 D CA 1.422 55.489 54.000 0.111 0.000 1.427 97 D CB 0.325 41.229 40.800 0.172 0.000 1.059 97 D HN 0.735 nan 8.370 nan 0.000 0.243 98 T N -2.263 112.308 114.554 0.030 0.000 2.807 98 T HA 0.368 4.718 4.350 0.001 0.000 0.277 98 T C 0.379 175.076 174.700 -0.005 0.000 1.006 98 T CA -0.487 61.606 62.100 -0.013 0.000 1.006 98 T CB 0.936 69.766 68.868 -0.064 0.000 1.274 98 T HN -0.108 nan 8.240 nan 0.000 0.569 99 D N 1.330 121.717 120.400 -0.022 0.000 2.221 99 D HA -0.089 4.551 4.640 0.001 0.000 0.204 99 D C 1.087 177.356 176.300 -0.053 0.000 0.982 99 D CA 1.374 55.373 54.000 -0.001 0.000 0.857 99 D CB -0.099 40.700 40.800 -0.002 0.000 0.934 99 D HN 0.751 nan 8.370 nan 0.000 0.475 100 N N -0.533 118.015 118.700 -0.253 0.000 2.517 100 N HA -0.009 4.731 4.740 0.001 0.000 0.285 100 N C -0.964 173.882 175.510 -1.108 0.000 1.528 100 N CA -0.282 52.282 53.050 -0.809 0.000 0.892 100 N CB 0.439 38.585 38.487 -0.568 0.000 1.356 100 N HN -0.043 nan 8.380 nan 0.000 0.495 101 S N -0.494 114.940 115.700 -0.444 0.000 2.567 101 S HA 0.752 5.223 4.470 0.001 0.000 0.270 101 S C -1.017 173.683 174.600 0.167 0.000 1.152 101 S CA -0.943 57.157 58.200 -0.167 0.000 0.835 101 S CB 1.068 64.175 63.200 -0.155 0.000 1.115 101 S HN 0.263 nan 8.310 nan 0.000 0.459 102 F N -0.507 119.474 119.950 0.051 0.000 2.629 102 F HA 0.918 5.445 4.527 0.001 0.000 0.316 102 F C -1.457 174.335 175.800 -0.013 0.000 1.081 102 F CA -1.629 56.378 58.000 0.013 0.000 0.954 102 F CB 0.877 39.844 39.000 -0.056 0.000 1.337 102 F HN 0.635 nan 8.300 nan 0.000 0.474 103 F N 1.982 121.859 119.950 -0.122 0.000 2.469 103 F HA 0.722 5.249 4.527 0.001 0.000 0.332 103 F C -0.322 175.292 175.800 -0.311 0.000 1.103 103 F CA -0.641 57.113 58.000 -0.411 0.000 0.979 103 F CB 1.651 40.404 39.000 -0.412 0.000 1.137 103 F HN 0.839 nan 8.300 nan 0.000 0.463 104 T N 2.768 116.622 114.554 -1.167 0.000 2.912 104 T HA 0.935 5.285 4.350 0.001 0.000 0.288 104 T C -0.923 173.076 174.700 -1.168 0.000 1.030 104 T CA -0.631 60.792 62.100 -1.127 0.000 1.020 104 T CB 1.635 69.781 68.868 -1.202 0.000 1.056 104 T HN 1.057 nan 8.240 nan 0.000 0.480 105 A N 1.722 124.207 122.820 -0.558 0.000 2.549 105 A HA 0.915 5.236 4.320 0.001 0.000 0.297 105 A C -0.062 177.584 177.584 0.103 0.000 1.061 105 A CA -0.734 51.154 52.037 -0.249 0.000 0.690 105 A CB 1.600 20.468 19.000 -0.220 0.000 1.287 105 A HN 1.522 nan 8.150 nan 0.000 0.402 106 T N -1.332 113.298 114.554 0.127 0.000 2.883 106 T HA 0.923 5.273 4.350 0.001 0.000 0.296 106 T C -0.090 174.654 174.700 0.073 0.000 1.117 106 T CA -0.219 61.956 62.100 0.125 0.000 1.006 106 T CB 1.839 70.786 68.868 0.132 0.000 1.191 106 T HN 2.174 nan 8.240 nan 0.000 0.508 107 G N -0.546 108.277 108.800 0.040 0.000 2.677 107 G HA2 0.665 4.626 3.960 0.001 0.000 0.291 107 G HA3 0.665 4.626 3.960 0.001 0.000 0.291 107 G C -1.421 173.471 174.900 -0.013 0.000 1.435 107 G CA -0.572 44.540 45.100 0.019 0.000 0.826 107 G HN 0.992 nan 8.290 nan 0.000 0.491 108 S N -1.930 113.755 115.700 -0.025 0.000 2.595 108 S HA 0.538 5.008 4.470 0.001 0.000 0.270 108 S C 0.951 175.531 174.600 -0.033 0.000 1.145 108 S CA 0.453 58.628 58.200 -0.043 0.000 0.825 108 S CB 1.167 64.316 63.200 -0.084 0.000 1.107 108 S HN 1.645 nan 8.310 nan 0.000 0.461 109 S N 0.517 116.197 115.700 -0.032 0.000 2.528 109 S HA 0.243 4.713 4.470 0.001 0.000 0.219 109 S C 0.732 175.314 174.600 -0.030 0.000 0.985 109 S CA 0.841 59.027 58.200 -0.023 0.000 0.914 109 S CB -0.430 62.759 63.200 -0.018 0.000 0.776 109 S HN 1.116 nan 8.310 nan 0.000 0.526 110 T N -0.673 113.853 114.554 -0.048 0.000 2.865 110 T HA 0.469 4.819 4.350 0.001 0.000 0.294 110 T C -1.027 173.622 174.700 -0.086 0.000 1.119 110 T CA -1.035 61.033 62.100 -0.054 0.000 1.007 110 T CB 0.926 69.763 68.868 -0.051 0.000 1.225 110 T HN -0.032 nan 8.240 nan 0.000 0.515 111 N N 2.783 121.431 118.700 -0.086 0.000 3.050 111 N HA 0.142 4.883 4.740 0.001 0.000 0.289 111 N C 0.037 175.438 175.510 -0.182 0.000 1.209 111 N CA -0.165 52.806 53.050 -0.132 0.000 1.154 111 N CB -0.193 38.247 38.487 -0.077 0.000 1.444 111 N HN 0.662 nan 8.380 nan 0.000 0.529 112 N N -1.020 117.545 118.700 -0.225 0.000 2.275 112 N HA 0.065 4.805 4.740 0.001 0.000 0.236 112 N C 0.681 176.000 175.510 -0.318 0.000 1.154 112 N CA -0.580 52.343 53.050 -0.211 0.000 0.866 112 N CB -0.012 38.393 38.487 -0.136 0.000 1.093 112 N HN 0.110 nan 8.380 nan 0.000 0.515 113 G N 0.424 108.855 108.800 -0.615 0.000 2.491 113 G HA2 0.273 4.233 3.960 0.001 0.000 0.238 113 G HA3 0.273 4.233 3.960 0.001 0.000 0.238 113 G C -0.010 174.633 174.900 -0.430 0.000 1.277 113 G CA -0.119 44.406 45.100 -0.959 0.000 0.851 113 G HN 0.088 nan 8.290 nan 0.000 0.573 114 K N 0.450 120.797 120.400 -0.088 0.000 2.346 114 K HA 0.372 4.692 4.320 0.001 0.000 0.238 114 K C -0.760 175.978 176.600 0.230 0.000 1.039 114 K CA -0.885 55.446 56.287 0.073 0.000 0.861 114 K CB 1.598 34.103 32.500 0.008 0.000 1.278 114 K HN 0.415 nan 8.250 nan 0.000 0.460 115 D N -0.415 120.074 120.400 0.148 0.000 2.354 115 D HA 0.587 5.227 4.640 0.001 0.000 0.247 115 D C 0.716 177.063 176.300 0.078 0.000 1.138 115 D CA 0.639 54.713 54.000 0.123 0.000 0.958 115 D CB 1.047 41.893 40.800 0.077 0.000 1.144 115 D HN 0.671 nan 8.370 nan 0.000 0.458 116 G N -1.053 107.784 108.800 0.061 0.000 2.318 116 G HA2 -0.094 3.866 3.960 0.001 0.000 0.367 116 G HA3 -0.094 3.866 3.960 0.001 0.000 0.367 116 G C -1.066 173.858 174.900 0.040 0.000 1.260 116 G CA -0.638 44.483 45.100 0.036 0.000 1.055 116 G HN 0.434 nan 8.290 nan 0.000 0.484 117 V N 1.487 121.415 119.914 0.024 0.000 2.446 117 V HA 0.272 4.393 4.120 0.001 0.000 0.276 117 V C 1.740 177.837 176.094 0.004 0.000 1.030 117 V CA 0.728 63.046 62.300 0.031 0.000 1.033 117 V CB 0.928 32.763 31.823 0.020 0.000 0.993 117 V HN 0.802 nan 8.190 nan 0.000 0.477 118 L N 5.753 126.999 121.223 0.038 0.000 2.102 118 L HA 0.315 4.655 4.340 0.001 0.000 0.202 118 L C 0.137 176.809 176.870 -0.329 0.000 1.076 118 L CA 1.358 56.147 54.840 -0.085 0.000 0.761 118 L CB 0.204 42.325 42.059 0.103 0.000 0.921 118 L HN 0.616 nan 8.230 nan 0.000 0.444 119 W N -1.383 120.019 121.300 0.170 0.000 3.022 119 W HA 0.542 5.202 4.660 0.000 0.000 0.335 119 W C -0.459 176.229 176.519 0.282 0.000 1.133 119 W CA -0.523 56.953 57.345 0.218 0.000 1.219 119 W CB 1.517 31.136 29.460 0.265 0.000 1.409 119 W HN -0.054 nan 8.180 nan 0.000 0.507 120 S N 2.157 118.151 115.700 0.491 0.000 2.566 120 S HA 0.930 5.401 4.470 0.001 0.000 0.298 120 S C -1.057 173.788 174.600 0.409 0.000 1.083 120 S CA -0.615 57.775 58.200 0.316 0.000 0.978 120 S CB 1.564 64.823 63.200 0.098 0.000 1.073 120 S HN 0.590 nan 8.310 nan 0.000 0.491 121 F N -1.350 118.645 119.950 0.076 0.000 2.741 121 F HA 0.791 5.319 4.527 0.001 0.000 0.313 121 F C -1.891 173.877 175.800 -0.054 0.000 1.153 121 F CA -1.379 56.605 58.000 -0.026 0.000 0.931 121 F CB 0.832 39.778 39.000 -0.091 0.000 1.335 121 F HN 0.432 nan 8.300 nan 0.000 0.460 122 V N 2.784 122.717 119.914 0.032 0.000 2.444 122 V HA 0.536 4.657 4.120 0.001 0.000 0.294 122 V C -0.574 175.478 176.094 -0.070 0.000 1.022 122 V CA -0.623 61.631 62.300 -0.077 0.000 0.850 122 V CB 1.559 33.343 31.823 -0.064 0.000 0.992 122 V HN 0.700 nan 8.190 nan 0.000 0.426 123 L N 4.485 125.634 121.223 -0.123 0.000 2.322 123 L HA 0.585 4.926 4.340 0.001 0.000 0.281 123 L C -0.157 176.621 176.870 -0.152 0.000 1.014 123 L CA -0.413 54.321 54.840 -0.176 0.000 0.815 123 L CB 1.927 43.863 42.059 -0.206 0.000 1.247 123 L HN 0.665 nan 8.230 nan 0.000 0.421 124 Q N 2.411 122.125 119.800 -0.144 0.000 2.278 124 Q HA 0.419 4.759 4.340 0.001 0.000 0.257 124 Q C -1.092 174.816 176.000 -0.154 0.000 0.928 124 Q CA -0.625 55.108 55.803 -0.116 0.000 0.932 124 Q CB 1.805 30.496 28.738 -0.078 0.000 1.221 124 Q HN 0.451 nan 8.270 nan 0.000 0.434 125 V N 7.213 127.029 119.914 -0.165 0.000 2.686 125 V HA 0.274 4.394 4.120 0.001 0.000 0.295 125 V C -1.889 174.106 176.094 -0.165 0.000 1.055 125 V CA -1.301 60.848 62.300 -0.252 0.000 1.050 125 V CB 0.801 32.517 31.823 -0.180 0.000 0.984 125 V HN 0.862 nan 8.190 nan 0.000 0.482 126 P HA 0.150 nan 4.420 nan 0.000 0.274 126 P C 0.399 177.697 177.300 -0.002 0.000 1.237 126 P CA -0.220 62.850 63.100 -0.051 0.000 0.793 126 P CB 0.916 32.618 31.700 0.004 0.000 0.977 127 A N 2.000 124.827 122.820 0.012 0.000 2.024 127 A HA -0.191 4.129 4.320 0.001 0.000 0.220 127 A C 1.408 179.016 177.584 0.040 0.000 1.164 127 A CA 1.975 54.025 52.037 0.021 0.000 0.643 127 A CB -1.343 17.668 19.000 0.018 0.000 0.806 127 A HN 0.652 nan 8.150 nan 0.000 0.451 128 D N 0.106 120.541 120.400 0.058 0.000 2.324 128 D HA 0.291 4.932 4.640 0.001 0.000 0.235 128 D C 0.517 176.877 176.300 0.100 0.000 1.095 128 D CA 0.409 54.452 54.000 0.071 0.000 0.871 128 D CB -0.675 40.168 40.800 0.072 0.000 0.906 128 D HN 0.342 nan 8.370 nan 0.000 0.522 129 A N 0.768 123.659 122.820 0.119 0.000 2.484 129 A HA 0.242 4.562 4.320 0.001 0.000 0.268 129 A C 0.319 177.968 177.584 0.107 0.000 1.114 129 A CA -0.147 51.992 52.037 0.170 0.000 0.780 129 A CB 0.218 19.329 19.000 0.184 0.000 1.061 129 A HN 0.166 nan 8.150 nan 0.000 0.505 130 Q N 1.931 121.784 119.800 0.088 0.000 2.359 130 Q HA 0.476 4.817 4.340 0.001 0.000 0.275 130 Q C -2.669 173.352 176.000 0.036 0.000 1.082 130 Q CA -2.289 53.543 55.803 0.048 0.000 0.849 130 Q CB 0.689 29.444 28.738 0.029 0.000 1.377 130 Q HN 0.419 nan 8.270 nan 0.000 0.452 131 P HA 0.023 nan 4.420 nan 0.000 0.266 131 P C 0.661 177.958 177.300 -0.006 0.000 1.193 131 P CA 1.187 64.296 63.100 0.015 0.000 0.770 131 P CB 0.300 32.007 31.700 0.011 0.000 0.836 132 G N 1.294 110.086 108.800 -0.013 0.000 2.212 132 G HA2 -0.229 3.732 3.960 0.001 0.000 0.266 132 G HA3 -0.229 3.732 3.960 0.001 0.000 0.266 132 G C 0.072 174.921 174.900 -0.084 0.000 0.978 132 G CA -0.073 45.002 45.100 -0.042 0.000 0.632 132 G HN 0.524 nan 8.290 nan 0.000 0.537 133 D N 0.722 121.068 120.400 -0.090 0.000 2.424 133 D HA 0.456 5.096 4.640 0.001 0.000 0.244 133 D C 0.458 176.595 176.300 -0.271 0.000 1.134 133 D CA 0.668 54.541 54.000 -0.212 0.000 0.881 133 D CB 1.112 41.794 40.800 -0.196 0.000 1.191 133 D HN 0.506 nan 8.370 nan 0.000 0.445 134 K N 2.518 122.664 120.400 -0.422 0.000 2.507 134 K HA 0.274 4.594 4.320 0.001 0.000 0.252 134 K C -1.634 174.757 176.600 -0.349 0.000 0.943 134 K CA -0.696 55.410 56.287 -0.301 0.000 0.808 134 K CB 0.742 33.075 32.500 -0.279 0.000 1.142 134 K HN 0.274 nan 8.250 nan 0.000 0.426 135 Y N 2.345 122.695 120.300 0.083 0.000 2.334 135 Y HA 0.244 4.795 4.550 0.001 0.000 0.336 135 Y C -0.098 175.917 175.900 0.191 0.000 0.960 135 Y CA -0.963 57.213 58.100 0.127 0.000 1.164 135 Y CB 1.242 39.785 38.460 0.138 0.000 1.155 135 Y HN 0.510 nan 8.280 nan 0.000 0.478 136 D N 2.558 123.135 120.400 0.295 0.000 2.372 136 D HA 0.335 4.975 4.640 0.001 0.000 0.243 136 D C -0.677 175.816 176.300 0.322 0.000 1.121 136 D CA 0.153 54.324 54.000 0.285 0.000 0.898 136 D CB 1.917 42.832 40.800 0.191 0.000 1.202 136 D HN 0.206 nan 8.370 nan 0.000 0.428 137 V N 2.505 122.602 119.914 0.305 0.000 2.524 137 V HA 0.286 4.406 4.120 0.001 0.000 0.297 137 V C -0.338 175.901 176.094 0.242 0.000 1.035 137 V CA -0.683 61.809 62.300 0.320 0.000 0.867 137 V CB 1.543 33.574 31.823 0.348 0.000 1.004 137 V HN 0.393 nan 8.190 nan 0.000 0.426 138 Q N 2.566 122.486 119.800 0.200 0.000 2.389 138 Q HA 0.649 4.989 4.340 0.001 0.000 0.277 138 Q C -1.218 174.842 176.000 0.100 0.000 1.082 138 Q CA -0.888 54.998 55.803 0.138 0.000 0.810 138 Q CB 3.339 32.147 28.738 0.116 0.000 1.374 138 Q HN 0.534 nan 8.270 nan 0.000 0.422 139 V N 1.592 121.568 119.914 0.103 0.000 2.488 139 V HA 0.537 4.658 4.120 0.001 0.000 0.277 139 V C -0.229 175.958 176.094 0.156 0.000 1.046 139 V CA -0.088 62.286 62.300 0.124 0.000 0.986 139 V CB 0.794 32.703 31.823 0.144 0.000 0.989 139 V HN 0.806 nan 8.190 nan 0.000 0.475 140 A N 5.114 128.027 122.820 0.155 0.000 2.365 140 A HA 0.787 5.107 4.320 0.001 0.000 0.318 140 A C -1.427 176.237 177.584 0.133 0.000 1.091 140 A CA -0.564 51.544 52.037 0.120 0.000 0.763 140 A CB 1.206 20.219 19.000 0.021 0.000 1.248 140 A HN 0.778 nan 8.150 nan 0.000 0.442 141 Y N 1.422 121.703 120.300 -0.032 0.000 2.393 141 Y HA 0.579 5.130 4.550 0.001 0.000 0.341 141 Y C -0.107 175.704 175.900 -0.149 0.000 0.988 141 Y CA -0.237 57.774 58.100 -0.147 0.000 1.078 141 Y CB 1.646 39.995 38.460 -0.185 0.000 1.203 141 Y HN 0.874 nan 8.280 nan 0.000 0.453 142 Q N 2.338 121.503 119.800 -1.058 0.000 2.482 142 Q HA 0.555 4.895 4.340 0.001 0.000 0.286 142 Q C -1.576 173.886 176.000 -0.897 0.000 1.007 142 Q CA -1.155 54.206 55.803 -0.737 0.000 0.801 142 Q CB 1.598 30.104 28.738 -0.387 0.000 1.455 142 Q HN 0.647 nan 8.270 nan 0.000 0.398 143 S N 1.221 116.660 115.700 -0.435 0.000 2.548 143 S HA 0.648 5.119 4.470 0.001 0.000 0.277 143 S C -0.408 174.034 174.600 -0.263 0.000 1.315 143 S CA -0.577 57.451 58.200 -0.287 0.000 1.050 143 S CB 0.628 63.759 63.200 -0.115 0.000 0.918 143 S HN 0.642 nan 8.310 nan 0.000 0.497 144 R N 0.230 120.596 120.500 -0.224 0.000 2.774 144 R HA 0.507 4.847 4.340 0.001 0.000 0.272 144 R C 0.739 176.964 176.300 -0.125 0.000 1.000 144 R CA -0.396 55.587 56.100 -0.195 0.000 0.906 144 R CB 1.594 31.748 30.300 -0.243 0.000 1.227 144 R HN 0.803 nan 8.270 nan 0.000 0.468 145 T N -3.624 110.866 114.554 -0.106 0.000 3.040 145 T HA 0.044 4.394 4.350 0.001 0.000 0.252 145 T C 0.826 175.488 174.700 -0.064 0.000 1.064 145 T CA 0.568 62.626 62.100 -0.070 0.000 1.110 145 T CB 0.126 68.959 68.868 -0.059 0.000 0.921 145 T HN 0.666 nan 8.240 nan 0.000 0.480 146 T N -0.254 114.245 114.554 -0.092 0.000 2.901 146 T HA 0.512 4.862 4.350 0.001 0.000 0.293 146 T C -0.607 173.998 174.700 -0.159 0.000 1.084 146 T CA -0.864 61.182 62.100 -0.090 0.000 1.008 146 T CB 1.251 70.073 68.868 -0.077 0.000 1.170 146 T HN 0.030 nan 8.240 nan 0.000 0.509 147 N N 0.842 119.436 118.700 -0.177 0.000 2.714 147 N HA -0.148 4.593 4.740 0.001 0.000 0.252 147 N C -0.360 174.950 175.510 -0.333 0.000 1.014 147 N CA 0.812 53.590 53.050 -0.453 0.000 0.735 147 N CB -1.204 36.745 38.487 -0.898 0.000 0.924 147 N HN 0.837 nan 8.380 nan 0.000 0.540 148 E N 0.342 120.502 120.200 -0.066 0.000 2.418 148 E HA 0.031 4.382 4.350 0.001 0.000 0.261 148 E C -0.145 176.548 176.600 0.156 0.000 1.070 148 E CA -0.044 56.358 56.400 0.003 0.000 0.931 148 E CB 0.580 30.312 29.700 0.053 0.000 0.954 148 E HN 0.093 nan 8.360 nan 0.000 0.439 149 D N 2.704 123.158 120.400 0.091 0.000 2.325 149 D HA 0.225 4.865 4.640 0.001 0.000 0.251 149 D C -0.413 176.122 176.300 0.392 0.000 1.196 149 D CA 0.290 54.422 54.000 0.221 0.000 0.866 149 D CB 0.521 41.236 40.800 -0.140 0.000 1.101 149 D HN 0.197 nan 8.370 nan 0.000 0.476 150 L N 1.908 123.486 121.223 0.592 0.000 2.434 150 L HA 0.539 4.880 4.340 0.001 0.000 0.260 150 L C -1.001 176.254 176.870 0.642 0.000 0.983 150 L CA -1.016 54.179 54.840 0.592 0.000 0.820 150 L CB 2.464 44.739 42.059 0.360 0.000 1.361 150 L HN 0.220 nan 8.230 nan 0.000 0.410 151 F N 1.582 121.742 119.950 0.349 0.000 3.228 151 F HA 0.544 5.071 4.527 0.000 0.000 0.385 151 F C -0.443 175.427 175.800 0.115 0.000 1.247 151 F CA 0.077 58.146 58.000 0.115 0.000 1.211 151 F CB 1.409 40.311 39.000 -0.162 0.000 1.719 151 F HN 0.445 nan 8.300 nan 0.000 0.630 152 T N 2.914 117.444 114.554 -0.040 0.000 2.671 152 T HA 0.433 4.783 4.350 0.001 0.000 0.300 152 T C -1.215 173.503 174.700 0.029 0.000 1.238 152 T CA -0.629 61.516 62.100 0.075 0.000 1.020 152 T CB 1.141 70.098 68.868 0.149 0.000 1.503 152 T HN 0.588 nan 8.240 nan 0.000 0.497 153 N N 0.139 118.877 118.700 0.062 0.000 2.530 153 N HA 0.339 5.079 4.740 0.001 0.000 0.283 153 N C 1.574 177.101 175.510 0.028 0.000 1.238 153 N CA -0.063 53.010 53.050 0.037 0.000 0.971 153 N CB -0.105 38.410 38.487 0.047 0.000 1.195 153 N HN 0.474 nan 8.380 nan 0.000 0.583 154 V N -2.250 117.669 119.914 0.008 0.000 2.427 154 V HA -0.101 4.020 4.120 0.001 0.000 0.248 154 V C 1.654 177.762 176.094 0.024 0.000 1.051 154 V CA 1.370 63.675 62.300 0.009 0.000 1.048 154 V CB -0.914 30.905 31.823 -0.007 0.000 0.666 154 V HN 0.601 nan 8.190 nan 0.000 0.456 155 K N -0.002 120.414 120.400 0.026 0.000 2.296 155 K HA 0.065 4.386 4.320 0.001 0.000 0.200 155 K C 0.584 177.211 176.600 0.045 0.000 1.048 155 K CA 0.316 56.622 56.287 0.032 0.000 0.966 155 K CB -0.158 32.359 32.500 0.028 0.000 0.754 155 K HN 0.459 nan 8.250 nan 0.000 0.466 156 K N 2.382 122.816 120.400 0.056 0.000 3.156 156 K HA -0.175 4.145 4.320 0.001 0.000 0.266 156 K C -0.407 176.234 176.600 0.069 0.000 0.966 156 K CA 0.973 57.305 56.287 0.074 0.000 0.719 156 K CB -1.296 31.253 32.500 0.082 0.000 1.333 156 K HN 0.471 nan 8.250 nan 0.000 0.468 157 D N -0.750 119.686 120.400 0.061 0.000 2.453 157 D HA 0.027 4.667 4.640 0.001 0.000 0.282 157 D C 1.137 177.476 176.300 0.065 0.000 1.222 157 D CA -0.279 53.754 54.000 0.055 0.000 1.079 157 D CB 0.271 41.097 40.800 0.043 0.000 1.128 157 D HN 0.209 nan 8.370 nan 0.000 0.568 158 E N -0.500 119.734 120.200 0.056 0.000 2.051 158 E HA -0.288 4.062 4.350 0.001 0.000 0.192 158 E C 1.767 178.407 176.600 0.068 0.000 0.991 158 E CA 1.258 57.695 56.400 0.061 0.000 0.799 158 E CB -0.030 29.700 29.700 0.049 0.000 0.748 158 E HN 0.595 nan 8.360 nan 0.000 0.449 159 E N -0.573 119.662 120.200 0.058 0.000 2.058 159 E HA -0.183 4.168 4.350 0.001 0.000 0.194 159 E C 2.013 178.662 176.600 0.082 0.000 0.997 159 E CA 1.367 57.803 56.400 0.059 0.000 0.801 159 E CB -0.367 29.360 29.700 0.046 0.000 0.746 159 E HN 0.370 nan 8.360 nan 0.000 0.450 160 G N 1.056 109.909 108.800 0.087 0.000 2.418 160 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 160 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 160 G C 1.584 176.568 174.900 0.140 0.000 1.158 160 G CA 0.669 45.836 45.100 0.111 0.000 0.771 160 G HN 0.214 nan 8.290 nan 0.000 0.545 161 L N -0.080 121.223 121.223 0.134 0.000 2.093 161 L HA 0.130 4.471 4.340 0.001 0.000 0.208 161 L C 1.729 178.698 176.870 0.165 0.000 1.085 161 L CA -0.026 54.913 54.840 0.165 0.000 0.755 161 L CB -0.471 41.676 42.059 0.146 0.000 0.904 161 L HN 0.155 nan 8.230 nan 0.000 0.435 165 A N 1.625 124.391 122.820 -0.090 0.000 1.902 165 A HA -0.172 4.148 4.320 0.001 0.000 0.217 165 A C 1.639 179.100 177.584 -0.205 0.000 1.181 165 A CA 1.374 53.252 52.037 -0.265 0.000 0.623 165 A CB -1.218 17.851 19.000 0.114 0.000 0.818 165 A HN 0.745 nan 8.150 nan 0.000 0.443 166 W N 1.369 122.569 121.300 -0.167 0.000 2.317 166 W HA -0.211 4.450 4.660 0.000 0.000 0.318 166 W C 1.873 178.241 176.519 -0.251 0.000 1.227 166 W CA 2.656 59.904 57.345 -0.160 0.000 1.269 166 W CB -0.951 28.439 29.460 -0.117 0.000 1.155 166 W HN 0.376 nan 8.180 nan 0.000 0.484 167 T N 1.301 115.733 114.554 -0.204 0.000 2.652 167 T HA -0.245 4.106 4.350 0.001 0.000 0.267 167 T C 1.488 175.818 174.700 -0.617 0.000 1.039 167 T CA 2.196 64.005 62.100 -0.484 0.000 1.153 167 T CB -0.834 67.587 68.868 -0.745 0.000 0.863 167 T HN 0.024 nan 8.240 nan 0.000 0.428 168 F N 1.299 120.982 119.950 -0.444 0.000 2.615 168 F HA 0.102 4.629 4.527 0.000 0.000 0.297 168 F C 2.693 178.260 175.800 -0.389 0.000 1.124 168 F CA 0.763 58.510 58.000 -0.422 0.000 1.451 168 F CB -0.637 38.012 39.000 -0.586 0.000 1.103 168 F HN 0.257 nan 8.300 nan 0.000 0.569 169 T N -4.237 110.128 114.554 -0.314 0.000 3.040 169 T HA 0.055 4.405 4.350 0.001 0.000 0.252 169 T C 1.447 175.908 174.700 -0.398 0.000 1.064 169 T CA 0.516 62.453 62.100 -0.273 0.000 1.110 169 T CB 0.216 68.953 68.868 -0.220 0.000 0.921 169 T HN 0.104 nan 8.240 nan 0.000 0.480 170 Q N -0.198 119.197 119.800 -0.675 0.000 2.101 170 Q HA 0.323 4.664 4.340 0.001 0.000 0.236 170 Q C 1.610 177.187 176.000 -0.705 0.000 0.772 170 Q CA 0.551 55.837 55.803 -0.862 0.000 0.944 170 Q CB 1.075 28.788 28.738 -1.709 0.000 1.171 170 Q HN 0.584 nan 8.270 nan 0.000 0.463 171 G N 0.322 108.758 108.800 -0.607 0.000 3.393 171 G HA2 0.258 4.218 3.960 0.001 0.000 0.255 171 G HA3 0.258 4.218 3.960 0.001 0.000 0.255 171 G C 0.319 175.089 174.900 -0.217 0.000 1.097 171 G CA -0.001 44.915 45.100 -0.308 0.000 0.780 171 G HN -0.025 nan 8.290 nan 0.000 0.540 172 I N 1.352 121.805 120.570 -0.195 0.000 2.336 172 I HA 0.316 4.486 4.170 0.001 0.000 0.292 172 I C -0.513 175.567 176.117 -0.062 0.000 0.991 172 I CA -0.969 60.260 61.300 -0.119 0.000 1.227 172 I CB 1.265 39.224 38.000 -0.067 0.000 1.366 172 I HN 0.100 nan 8.210 nan 0.000 0.466 173 E N 6.072 126.249 120.200 -0.039 0.000 2.063 173 E HA 0.234 4.584 4.350 0.001 0.000 0.265 173 E C -0.471 176.137 176.600 0.012 0.000 0.919 173 E CA -0.715 55.679 56.400 -0.010 0.000 0.756 173 E CB 1.190 30.882 29.700 -0.014 0.000 1.120 173 E HN 0.386 nan 8.360 nan 0.000 0.414 174 Q N 1.145 120.969 119.800 0.040 0.000 2.454 174 Q HA 0.287 4.627 4.340 0.001 0.000 0.247 174 Q C 0.421 176.456 176.000 0.058 0.000 1.028 174 Q CA 0.003 55.851 55.803 0.075 0.000 0.910 174 Q CB 1.276 30.079 28.738 0.109 0.000 1.276 174 Q HN 0.628 nan 8.270 nan 0.000 0.489 175 G N 0.051 108.888 108.800 0.062 0.000 3.016 175 G HA2 0.768 4.729 3.960 0.001 0.000 0.270 175 G HA3 0.768 4.729 3.960 0.001 0.000 0.270 175 G C -1.379 173.562 174.900 0.068 0.000 1.352 175 G CA -0.586 44.466 45.100 -0.081 0.000 1.060 175 G HN 0.657 nan 8.290 nan 0.000 0.538 176 Y N -3.126 117.238 120.300 0.107 0.000 2.810 176 Y HA 0.593 5.143 4.550 0.001 0.000 0.355 176 Y C -1.445 174.526 175.900 0.117 0.000 1.211 176 Y CA -1.516 56.663 58.100 0.130 0.000 1.112 176 Y CB 0.806 39.331 38.460 0.110 0.000 1.383 176 Y HN 0.491 nan 8.280 nan 0.000 0.458 177 I N 2.780 123.611 120.570 0.435 0.000 2.378 177 I HA 0.421 4.591 4.170 0.001 0.000 0.291 177 I C -0.924 175.462 176.117 0.449 0.000 0.992 177 I CA -0.695 60.820 61.300 0.358 0.000 1.154 177 I CB 1.918 40.050 38.000 0.221 0.000 1.315 177 I HN 0.712 nan 8.210 nan 0.000 0.448 178 Q N 5.556 125.577 119.800 0.367 0.000 2.372 178 Q HA 0.647 4.988 4.340 0.001 0.000 0.273 178 Q C -1.782 174.312 176.000 0.157 0.000 1.078 178 Q CA -0.955 54.973 55.803 0.208 0.000 0.806 178 Q CB 2.552 31.318 28.738 0.045 0.000 1.332 178 Q HN 0.375 nan 8.270 nan 0.000 0.435 179 V N 2.691 122.676 119.914 0.118 0.000 2.461 179 V HA 0.128 4.249 4.120 0.001 0.000 0.275 179 V C 0.359 176.482 176.094 0.048 0.000 1.047 179 V CA -0.462 61.892 62.300 0.089 0.000 0.955 179 V CB 0.546 32.428 31.823 0.097 0.000 0.988 179 V HN 0.924 nan 8.190 nan 0.000 0.471 180 E N 3.474 123.701 120.200 0.046 0.000 2.418 180 E HA 0.317 4.667 4.350 0.001 0.000 0.261 180 E C -0.049 176.562 176.600 0.018 0.000 1.070 180 E CA -0.337 56.081 56.400 0.030 0.000 0.931 180 E CB 0.870 30.589 29.700 0.032 0.000 0.954 180 E HN 0.498 nan 8.360 nan 0.000 0.439 181 S N 0.000 115.705 115.700 0.008 0.000 2.498 181 S HA 0.000 4.470 4.470 0.001 0.000 0.327 181 S CA 0.000 58.202 58.200 0.003 0.000 1.107 181 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517