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 2g9t_1_B DATA FIRST_RESID 8 DATA SEQUENCE PANSTVLSFC AFAVDPAKAY KDYLASGGQP ITNCVKMLCT HTGTGQAITV DATA SEQUENCE TPEANMDQES FGGASCCLYC RCHIDHPNXX XFCDLKGKYV QIPTTCANDP DATA SEQUENCE VGFTLRNTVC TVCGMWKGYG CS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.314 177.300 0.023 0.000 1.155 8 P CA 0.000 63.114 63.100 0.023 0.000 0.800 8 P CB 0.000 31.714 31.700 0.024 0.000 0.726 9 A N 1.007 123.841 122.820 0.024 0.000 1.927 9 A HA -0.229 4.091 4.320 0.000 0.000 0.220 9 A C 1.265 178.865 177.584 0.026 0.000 1.185 9 A CA 2.166 54.220 52.037 0.028 0.000 0.639 9 A CB -0.492 18.526 19.000 0.030 0.000 0.820 9 A HN 0.636 nan 8.150 nan 0.000 0.451 10 N N -1.138 117.568 118.700 0.010 0.000 2.205 10 N HA 0.073 4.813 4.740 0.000 0.000 0.201 10 N C 1.344 176.838 175.510 -0.027 0.000 1.128 10 N CA 0.657 53.699 53.050 -0.013 0.000 0.867 10 N CB 0.376 38.841 38.487 -0.036 0.000 0.996 10 N HN 0.356 nan 8.380 nan 0.000 0.503 11 S N 0.586 116.286 115.700 -0.001 0.000 2.383 11 S HA -0.104 4.366 4.470 0.000 0.000 0.229 11 S C 1.968 176.580 174.600 0.019 0.000 1.030 11 S CA 1.432 59.638 58.200 0.011 0.000 1.002 11 S CB -0.153 63.065 63.200 0.029 0.000 0.829 11 S HN 0.371 nan 8.310 nan 0.000 0.467 12 T N 1.311 115.877 114.554 0.020 0.000 2.701 12 T HA -0.054 4.296 4.350 0.000 0.000 0.263 12 T C 1.902 176.611 174.700 0.015 0.000 1.040 12 T CA 1.314 63.434 62.100 0.034 0.000 1.147 12 T CB -0.538 68.349 68.868 0.033 0.000 0.865 12 T HN 0.257 nan 8.240 nan 0.000 0.426 13 V N 1.122 120.993 119.914 -0.071 0.000 2.515 13 V HA -0.032 4.088 4.120 0.000 0.000 0.250 13 V C 2.172 178.189 176.094 -0.128 0.000 1.058 13 V CA 1.444 63.616 62.300 -0.213 0.000 1.064 13 V CB -0.515 30.999 31.823 -0.516 0.000 0.675 13 V HN 0.466 nan 8.190 nan 0.000 0.461 14 L N -0.139 121.011 121.223 -0.121 0.000 2.109 14 L HA -0.083 4.257 4.340 0.000 0.000 0.207 14 L C 2.772 179.579 176.870 -0.106 0.000 1.086 14 L CA 1.761 56.505 54.840 -0.159 0.000 0.760 14 L CB -0.636 41.330 42.059 -0.155 0.000 0.910 14 L HN 0.415 nan 8.230 nan 0.000 0.437 15 S N -0.233 115.475 115.700 0.013 0.000 2.368 15 S HA -0.212 4.258 4.470 0.000 0.000 0.224 15 S C 2.004 176.720 174.600 0.194 0.000 1.029 15 S CA 1.036 59.313 58.200 0.129 0.000 0.988 15 S CB -0.328 63.002 63.200 0.216 0.000 0.838 15 S HN 0.402 nan 8.310 nan 0.000 0.462 16 F N 2.016 121.980 119.950 0.024 0.000 2.095 16 F HA -0.137 4.390 4.527 0.000 0.000 0.298 16 F C 2.385 178.185 175.800 0.000 0.000 1.104 16 F CA 1.565 59.584 58.000 0.031 0.000 1.232 16 F CB -1.046 37.940 39.000 -0.024 0.000 0.987 16 F HN 0.335 nan 8.300 nan 0.000 0.475 17 C N 0.462 119.583 119.300 -0.299 0.000 2.457 17 C HA 0.106 4.566 4.460 0.000 0.000 0.278 17 C C 3.151 177.918 174.990 -0.372 0.000 1.309 17 C CA 0.743 59.514 59.018 -0.411 0.000 1.735 17 C CB -1.781 25.781 27.740 -0.296 0.000 1.992 17 C HN 0.635 nan 8.230 nan 0.000 0.493 18 A N 0.378 122.966 122.820 -0.386 0.000 1.917 18 A HA -0.163 4.157 4.320 0.000 0.000 0.219 18 A C 1.614 178.825 177.584 -0.622 0.000 1.182 18 A CA 1.674 53.379 52.037 -0.553 0.000 0.633 18 A CB -0.761 17.794 19.000 -0.741 0.000 0.819 18 A HN 0.626 nan 8.150 nan 0.000 0.448 19 F N -0.337 119.530 119.950 -0.138 0.000 2.727 19 F HA 0.458 4.985 4.527 0.000 0.000 0.302 19 F C 1.381 177.097 175.800 -0.141 0.000 1.097 19 F CA -0.095 57.841 58.000 -0.108 0.000 1.330 19 F CB -0.043 38.916 39.000 -0.069 0.000 1.084 19 F HN 0.204 nan 8.300 nan 0.000 0.578 20 A N 0.498 123.241 122.820 -0.129 0.000 2.332 20 A HA 0.360 4.680 4.320 0.000 0.000 0.258 20 A C 1.538 179.071 177.584 -0.086 0.000 1.087 20 A CA 0.030 51.970 52.037 -0.161 0.000 0.802 20 A CB 0.434 19.235 19.000 -0.332 0.000 1.042 20 A HN 0.227 nan 8.150 nan 0.000 0.489 21 V N -1.502 118.381 119.914 -0.051 0.000 2.626 21 V HA 0.020 4.140 4.120 0.000 0.000 0.252 21 V C 0.513 176.591 176.094 -0.027 0.000 1.067 21 V CA 2.006 64.291 62.300 -0.025 0.000 1.081 21 V CB -0.523 31.294 31.823 -0.010 0.000 0.686 21 V HN 0.747 nan 8.190 nan 0.000 0.468 22 D N 0.090 120.465 120.400 -0.040 0.000 2.404 22 D HA 0.360 5.000 4.640 0.000 0.000 0.267 22 D C -2.047 174.222 176.300 -0.052 0.000 1.194 22 D CA -2.076 51.913 54.000 -0.019 0.000 0.910 22 D CB 1.906 42.704 40.800 -0.003 0.000 1.090 22 D HN 0.068 nan 8.370 nan 0.000 0.511 23 P HA -0.162 nan 4.420 nan 0.000 0.215 23 P C 1.184 178.409 177.300 -0.124 0.000 1.157 23 P CA 1.654 64.657 63.100 -0.161 0.000 0.874 23 P CB 0.354 31.925 31.700 -0.216 0.000 0.790 24 A N -0.179 122.610 122.820 -0.052 0.000 1.902 24 A HA -0.250 4.070 4.320 0.000 0.000 0.217 24 A C 2.284 179.904 177.584 0.060 0.000 1.181 24 A CA 2.032 54.075 52.037 0.011 0.000 0.623 24 A CB -1.220 17.829 19.000 0.082 0.000 0.818 24 A HN 0.159 nan 8.150 nan 0.000 0.443 25 K N -0.359 120.063 120.400 0.038 0.000 2.097 25 K HA -0.023 4.297 4.320 0.000 0.000 0.205 25 K C 2.089 178.729 176.600 0.068 0.000 1.050 25 K CA 1.111 57.424 56.287 0.043 0.000 0.938 25 K CB -0.308 32.209 32.500 0.028 0.000 0.718 25 K HN 0.351 nan 8.250 nan 0.000 0.442 26 A N 0.406 123.243 122.820 0.028 0.000 1.933 26 A HA -0.187 4.134 4.320 0.000 0.000 0.218 26 A C 2.028 179.779 177.584 0.279 0.000 1.175 26 A CA 1.241 53.310 52.037 0.052 0.000 0.628 26 A CB -0.813 17.980 19.000 -0.345 0.000 0.814 26 A HN 0.557 nan 8.150 nan 0.000 0.444 27 Y N 0.701 121.026 120.300 0.043 0.000 2.200 27 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 27 Y C 2.310 178.314 175.900 0.173 0.000 1.137 27 Y CA 1.940 60.099 58.100 0.099 0.000 1.163 27 Y CB -0.379 38.062 38.460 -0.031 0.000 0.988 27 Y HN 0.364 nan 8.280 nan 0.000 0.518 28 K N -0.001 120.427 120.400 0.048 0.000 2.032 28 K HA -0.213 4.107 4.320 0.000 0.000 0.209 28 K C 1.623 178.213 176.600 -0.016 0.000 1.048 28 K CA 2.161 58.413 56.287 -0.058 0.000 0.927 28 K CB -0.296 32.201 32.500 -0.005 0.000 0.712 28 K HN 0.224 nan 8.250 nan 0.000 0.441 29 D N -0.314 120.136 120.400 0.082 0.000 2.123 29 D HA -0.191 4.449 4.640 0.000 0.000 0.196 29 D C 1.682 178.039 176.300 0.095 0.000 0.992 29 D CA 1.120 55.177 54.000 0.095 0.000 0.833 29 D CB -0.434 40.466 40.800 0.167 0.000 0.954 29 D HN 0.348 nan 8.370 nan 0.000 0.455 30 Y N 1.235 121.567 120.300 0.054 0.000 2.128 30 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 30 Y C 2.034 177.877 175.900 -0.095 0.000 1.154 30 Y CA 1.434 59.536 58.100 0.004 0.000 1.149 30 Y CB -0.401 38.140 38.460 0.135 0.000 0.976 30 Y HN -0.055 nan 8.280 nan 0.000 0.505 31 L N -0.193 120.896 121.223 -0.223 0.000 2.056 31 L HA -0.170 4.170 4.340 0.000 0.000 0.207 31 L C 2.839 179.552 176.870 -0.261 0.000 1.078 31 L CA 1.050 55.679 54.840 -0.352 0.000 0.749 31 L CB -1.010 40.838 42.059 -0.351 0.000 0.901 31 L HN 0.356 nan 8.230 nan 0.000 0.433 32 A N -0.646 122.072 122.820 -0.169 0.000 1.940 32 A HA -0.177 4.143 4.320 0.000 0.000 0.219 32 A C 2.208 179.713 177.584 -0.133 0.000 1.176 32 A CA 1.964 53.929 52.037 -0.120 0.000 0.631 32 A CB -0.502 18.456 19.000 -0.069 0.000 0.814 32 A HN 0.392 nan 8.150 nan 0.000 0.446 33 S N -1.045 114.555 115.700 -0.166 0.000 2.754 33 S HA 0.384 4.854 4.470 0.000 0.000 0.223 33 S C 1.193 175.662 174.600 -0.218 0.000 0.951 33 S CA 0.647 58.749 58.200 -0.164 0.000 0.954 33 S CB -0.314 62.798 63.200 -0.146 0.000 0.780 33 S HN 1.620 nan 8.310 nan 0.000 0.509 34 G N 1.228 109.881 108.800 -0.246 0.000 2.137 34 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 34 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 34 G C 0.290 174.976 174.900 -0.356 0.000 1.002 34 G CA -0.346 44.611 45.100 -0.238 0.000 0.702 34 G HN 0.804 nan 8.290 nan 0.000 0.515 35 G N -0.841 107.554 108.800 -0.675 0.000 2.527 35 G HA2 0.479 4.439 3.960 0.000 0.000 0.248 35 G HA3 0.479 4.439 3.960 0.000 0.000 0.248 35 G C 0.184 174.822 174.900 -0.437 0.000 1.231 35 G CA 0.277 44.727 45.100 -1.083 0.000 0.838 35 G HN 0.575 nan 8.290 nan 0.000 0.570 36 Q N 1.483 121.247 119.800 -0.060 0.000 2.296 36 Q HA 0.187 4.527 4.340 0.000 0.000 0.262 36 Q C -2.076 174.090 176.000 0.277 0.000 0.981 36 Q CA -1.397 54.465 55.803 0.098 0.000 0.905 36 Q CB 0.828 29.635 28.738 0.115 0.000 1.186 36 Q HN 0.210 nan 8.270 nan 0.000 0.399 37 P HA -0.038 nan 4.420 nan 0.000 0.268 37 P C -0.571 176.876 177.300 0.246 0.000 1.208 37 P CA 0.231 63.499 63.100 0.280 0.000 0.777 37 P CB 0.457 32.248 31.700 0.151 0.000 0.875 38 I N 1.130 121.845 120.570 0.241 0.000 2.683 38 I HA 0.019 4.189 4.170 0.000 0.000 0.286 38 I C 1.401 177.530 176.117 0.020 0.000 1.175 38 I CA 0.714 62.040 61.300 0.043 0.000 1.429 38 I CB 0.193 38.103 38.000 -0.150 0.000 1.371 38 I HN 0.462 nan 8.210 nan 0.000 0.569 39 T N 1.396 115.958 114.554 0.014 0.000 2.819 39 T HA 0.386 4.736 4.350 0.000 0.000 0.271 39 T C 0.521 175.228 174.700 0.011 0.000 0.986 39 T CA -0.715 61.398 62.100 0.021 0.000 0.989 39 T CB 1.076 69.968 68.868 0.040 0.000 1.396 39 T HN 0.606 nan 8.240 nan 0.000 0.597 40 N N -1.230 117.493 118.700 0.039 0.000 2.782 40 N HA -0.143 4.597 4.740 0.000 0.000 0.251 40 N C -0.436 175.111 175.510 0.061 0.000 1.101 40 N CA 0.376 53.455 53.050 0.048 0.000 0.764 40 N CB -2.412 36.092 38.487 0.029 0.000 1.122 40 N HN 0.745 nan 8.380 nan 0.000 0.561 41 C N 0.624 119.969 119.300 0.075 0.000 2.605 41 C HA 0.491 4.952 4.460 0.000 0.000 0.404 41 C C 1.485 176.639 174.990 0.274 0.000 1.284 41 C CA -1.036 58.046 59.018 0.107 0.000 2.199 41 C CB 0.684 28.387 27.740 -0.062 0.000 2.647 41 C HN 0.249 nan 8.230 nan 0.000 0.604 42 V N 1.833 121.916 119.914 0.281 0.000 2.407 42 V HA 0.488 4.608 4.120 0.000 0.000 0.278 42 V C -0.221 176.023 176.094 0.250 0.000 1.037 42 V CA -0.562 61.877 62.300 0.231 0.000 0.900 42 V CB 0.820 32.731 31.823 0.146 0.000 0.983 42 V HN 0.887 nan 8.190 nan 0.000 0.459 43 K N 5.024 125.453 120.400 0.048 0.000 2.118 43 K HA 0.571 4.891 4.320 0.000 0.000 0.267 43 K C -0.477 176.049 176.600 -0.124 0.000 0.991 43 K CA -0.872 55.249 56.287 -0.276 0.000 0.916 43 K CB 1.135 33.428 32.500 -0.346 0.000 1.041 43 K HN 0.754 nan 8.250 nan 0.000 0.455 44 M N 3.851 123.362 119.600 -0.149 0.000 2.423 44 M HA 0.270 4.750 4.480 0.000 0.000 0.335 44 M C -0.613 175.655 176.300 -0.054 0.000 1.177 44 M CA -1.136 54.126 55.300 -0.064 0.000 1.038 44 M CB 0.792 33.348 32.600 -0.073 0.000 1.641 44 M HN 0.475 nan 8.290 nan 0.000 0.455 45 L N 4.555 125.756 121.223 -0.037 0.000 2.264 45 L HA 0.555 4.895 4.340 0.000 0.000 0.287 45 L C -0.590 176.272 176.870 -0.012 0.000 1.039 45 L CA -0.055 54.774 54.840 -0.018 0.000 0.829 45 L CB 0.076 42.118 42.059 -0.027 0.000 1.211 45 L HN 0.960 nan 8.230 nan 0.000 0.427 46 C N 0.518 119.849 119.300 0.051 0.000 3.336 46 C HA 0.511 4.971 4.460 0.000 0.000 0.352 46 C C 1.679 176.747 174.990 0.130 0.000 1.567 46 C CA 0.023 59.065 59.018 0.040 0.000 1.328 46 C CB 1.167 28.884 27.740 -0.039 0.000 1.922 46 C HN 0.745 nan 8.230 nan 0.000 0.439 47 T N -1.133 113.461 114.554 0.068 0.000 2.788 47 T HA -0.085 4.265 4.350 0.000 0.000 0.268 47 T C 0.943 175.745 174.700 0.170 0.000 1.044 47 T CA 2.288 64.432 62.100 0.074 0.000 1.139 47 T CB -0.878 68.002 68.868 0.021 0.000 0.867 47 T HN 0.851 nan 8.240 nan 0.000 0.454 48 H N 0.080 119.125 119.070 -0.040 0.000 2.899 48 H HA -0.129 4.427 4.556 0.000 0.000 0.282 48 H C 0.216 175.534 175.328 -0.017 0.000 1.198 48 H CA 1.089 57.119 56.048 -0.029 0.000 1.140 48 H CB -1.983 27.761 29.762 -0.030 0.000 1.317 48 H HN 0.576 nan 8.280 nan 0.000 0.375 49 T N -2.526 112.060 114.554 0.054 0.000 3.393 49 T HA 0.434 4.784 4.350 0.000 0.000 0.298 49 T C 1.013 175.714 174.700 0.002 0.000 1.004 49 T CA 0.128 62.245 62.100 0.028 0.000 0.956 49 T CB 0.876 69.759 68.868 0.025 0.000 1.182 49 T HN 0.465 nan 8.240 nan 0.000 0.497 50 G N 1.273 110.061 108.800 -0.020 0.000 2.563 50 G HA2 0.392 4.352 3.960 0.000 0.000 0.283 50 G HA3 0.392 4.352 3.960 0.000 0.000 0.283 50 G C 1.225 176.113 174.900 -0.020 0.000 1.309 50 G CA 0.059 45.140 45.100 -0.031 0.000 1.022 50 G HN 0.333 nan 8.290 nan 0.000 0.501 51 T N -3.424 111.119 114.554 -0.019 0.000 2.929 51 T HA 0.138 4.488 4.350 0.000 0.000 0.271 51 T C 2.037 176.733 174.700 -0.005 0.000 1.085 51 T CA 1.393 63.486 62.100 -0.011 0.000 1.125 51 T CB -0.396 68.464 68.868 -0.013 0.000 0.874 51 T HN 2.197 nan 8.240 nan 0.000 0.494 52 G N 0.909 109.703 108.800 -0.011 0.000 2.184 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 52 G C -0.004 174.900 174.900 0.006 0.000 0.975 52 G CA 0.256 45.360 45.100 0.007 0.000 0.642 52 G HN 0.745 nan 8.290 nan 0.000 0.536 53 Q N -0.251 119.535 119.800 -0.024 0.000 2.454 53 Q HA 0.541 4.881 4.340 0.000 0.000 0.247 53 Q C 1.793 177.719 176.000 -0.124 0.000 1.028 53 Q CA 0.139 55.898 55.803 -0.072 0.000 0.910 53 Q CB 0.721 29.415 28.738 -0.072 0.000 1.276 53 Q HN 0.542 nan 8.270 nan 0.000 0.489 54 A N 2.785 125.410 122.820 -0.325 0.000 1.845 54 A HA -0.071 4.249 4.320 0.000 0.000 0.215 54 A C 0.965 178.393 177.584 -0.259 0.000 1.195 54 A CA 1.142 52.822 52.037 -0.596 0.000 0.616 54 A CB 0.026 18.073 19.000 -1.588 0.000 0.832 54 A HN 0.673 nan 8.150 nan 0.000 0.443 55 I N 0.679 121.117 120.570 -0.220 0.000 2.439 55 I HA 0.339 4.509 4.170 0.000 0.000 0.283 55 I C -0.450 175.651 176.117 -0.025 0.000 1.023 55 I CA -0.371 60.887 61.300 -0.069 0.000 1.100 55 I CB 2.040 39.990 38.000 -0.084 0.000 1.238 55 I HN 0.310 nan 8.210 nan 0.000 0.445 56 T N 1.247 115.832 114.554 0.051 0.000 2.907 56 T HA 0.371 4.721 4.350 0.000 0.000 0.290 56 T C 0.884 175.678 174.700 0.156 0.000 1.066 56 T CA -0.675 61.470 62.100 0.075 0.000 1.012 56 T CB 2.070 70.977 68.868 0.065 0.000 1.184 56 T HN 0.314 nan 8.240 nan 0.000 0.522 57 V N -1.550 118.441 119.914 0.128 0.000 3.041 57 V HA 0.267 4.387 4.120 0.000 0.000 0.260 57 V C 0.812 177.083 176.094 0.296 0.000 1.105 57 V CA 1.099 63.499 62.300 0.167 0.000 1.125 57 V CB -1.657 30.215 31.823 0.081 0.000 0.730 57 V HN 1.244 nan 8.190 nan 0.000 0.479 58 T N -3.953 110.715 114.554 0.190 0.000 2.864 58 T HA 0.602 4.952 4.350 0.000 0.000 0.299 58 T C -3.383 171.203 174.700 -0.190 0.000 1.166 58 T CA -2.130 59.926 62.100 -0.072 0.000 1.007 58 T CB 1.681 70.499 68.868 -0.085 0.000 1.219 58 T HN 0.012 nan 8.240 nan 0.000 0.506 59 P HA 0.216 nan 4.420 nan 0.000 0.261 59 P C 0.001 177.213 177.300 -0.147 0.000 1.183 59 P CA 0.266 63.179 63.100 -0.313 0.000 0.761 59 P CB 0.254 31.734 31.700 -0.365 0.000 0.785 60 E N 1.535 121.683 120.200 -0.087 0.000 2.876 60 E HA 0.202 4.552 4.350 0.000 0.000 0.208 60 E C 0.169 176.712 176.600 -0.096 0.000 0.981 60 E CA -0.418 55.939 56.400 -0.071 0.000 1.174 60 E CB 0.585 30.266 29.700 -0.031 0.000 1.047 60 E HN 0.396 nan 8.360 nan 0.000 0.477 61 A N 1.999 124.708 122.820 -0.185 0.000 2.531 61 A HA 0.225 4.545 4.320 0.000 0.000 0.236 61 A C 0.628 178.077 177.584 -0.225 0.000 1.062 61 A CA -0.136 51.730 52.037 -0.285 0.000 0.760 61 A CB 0.017 18.615 19.000 -0.670 0.000 0.995 61 A HN 0.275 nan 8.150 nan 0.000 0.501 62 N N 1.081 119.707 118.700 -0.123 0.000 2.725 62 N HA 0.369 5.109 4.740 0.000 0.000 0.312 62 N C 0.521 176.053 175.510 0.037 0.000 1.295 62 N CA -0.804 52.233 53.050 -0.023 0.000 0.914 62 N CB 0.096 38.591 38.487 0.013 0.000 1.177 62 N HN 0.359 nan 8.380 nan 0.000 0.601 63 M N -0.386 119.270 119.600 0.092 0.000 2.632 63 M HA 0.002 4.482 4.480 0.000 0.000 0.256 63 M C -0.322 176.050 176.300 0.119 0.000 1.080 63 M CA 0.977 56.361 55.300 0.139 0.000 1.084 63 M CB -0.909 31.741 32.600 0.083 0.000 1.439 63 M HN 0.526 nan 8.290 nan 0.000 0.509 64 D N 0.007 120.457 120.400 0.084 0.000 2.402 64 D HA 0.179 4.819 4.640 0.000 0.000 0.216 64 D C 0.370 176.703 176.300 0.056 0.000 1.128 64 D CA 0.199 54.242 54.000 0.072 0.000 0.833 64 D CB 0.685 41.528 40.800 0.072 0.000 0.971 64 D HN 0.402 nan 8.370 nan 0.000 0.503 65 Q N -0.109 119.716 119.800 0.041 0.000 2.668 65 Q HA 0.457 4.797 4.340 0.000 0.000 0.298 65 Q C -0.555 175.433 176.000 -0.020 0.000 1.071 65 Q CA -0.861 54.939 55.803 -0.006 0.000 0.789 65 Q CB 2.287 31.007 28.738 -0.030 0.000 1.497 65 Q HN -0.177 nan 8.270 nan 0.000 0.460 66 E N 0.400 120.581 120.200 -0.032 0.000 2.293 66 E HA 0.451 4.801 4.350 0.000 0.000 0.270 66 E C -1.358 175.150 176.600 -0.153 0.000 0.879 66 E CA -0.445 55.892 56.400 -0.105 0.000 0.756 66 E CB 2.375 32.003 29.700 -0.121 0.000 1.208 66 E HN 0.397 nan 8.360 nan 0.000 0.428 67 S N 1.966 117.513 115.700 -0.256 0.000 2.489 67 S HA 0.639 5.109 4.470 0.000 0.000 0.291 67 S C -0.680 173.808 174.600 -0.186 0.000 1.151 67 S CA -0.501 57.645 58.200 -0.090 0.000 1.082 67 S CB 0.335 63.483 63.200 -0.087 0.000 1.019 67 S HN 0.258 nan 8.310 nan 0.000 0.492 68 F N 0.557 120.580 119.950 0.122 0.000 2.579 68 F HA 0.589 5.116 4.527 0.000 0.000 0.324 68 F C 0.990 176.893 175.800 0.171 0.000 1.058 68 F CA -0.854 57.221 58.000 0.125 0.000 0.944 68 F CB 1.202 40.251 39.000 0.081 0.000 1.245 68 F HN 0.632 nan 8.300 nan 0.000 0.477 69 G N 0.588 109.592 108.800 0.340 0.000 2.361 69 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 69 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 69 G C 0.863 175.815 174.900 0.088 0.000 1.261 69 G CA 0.004 45.203 45.100 0.164 0.000 0.897 69 G HN 0.951 nan 8.290 nan 0.000 0.499 70 G N 2.515 111.286 108.800 -0.048 0.000 2.545 70 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 70 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 70 G C 2.098 177.013 174.900 0.025 0.000 1.218 70 G CA 1.743 46.842 45.100 -0.001 0.000 0.787 70 G HN 1.045 nan 8.290 nan 0.000 0.571 71 A N 1.002 123.825 122.820 0.006 0.000 1.958 71 A HA -0.135 4.185 4.320 0.000 0.000 0.221 71 A C 2.721 180.313 177.584 0.014 0.000 1.178 71 A CA 3.057 55.113 52.037 0.032 0.000 0.642 71 A CB -0.887 18.133 19.000 0.033 0.000 0.816 71 A HN 1.024 nan 8.150 nan 0.000 0.453 72 S N -1.866 113.847 115.700 0.022 0.000 2.474 72 S HA -0.113 4.357 4.470 0.000 0.000 0.235 72 S C 1.437 176.019 174.600 -0.031 0.000 0.997 72 S CA 1.216 59.421 58.200 0.008 0.000 0.949 72 S CB -0.954 62.282 63.200 0.060 0.000 0.766 72 S HN 0.548 nan 8.310 nan 0.000 0.517 73 C N 0.806 120.094 119.300 -0.018 0.000 2.906 73 C HA 0.476 4.936 4.460 0.000 0.000 0.274 73 C C 1.175 176.133 174.990 -0.054 0.000 1.257 73 C CA -1.087 57.893 59.018 -0.063 0.000 1.695 73 C CB -1.657 26.064 27.740 -0.032 0.000 1.958 73 C HN 0.736 nan 8.230 nan 0.000 0.619 74 C N 1.614 120.891 119.300 -0.038 0.000 2.265 74 C HA 0.422 4.882 4.460 0.000 0.000 0.332 74 C C 1.710 176.589 174.990 -0.184 0.000 1.248 74 C CA -0.555 58.449 59.018 -0.023 0.000 1.727 74 C CB -1.088 26.718 27.740 0.109 0.000 2.348 74 C HN 0.637 nan 8.230 nan 0.000 0.519 75 L N 5.987 127.008 121.223 -0.337 0.000 2.079 75 L HA -0.057 4.283 4.340 0.000 0.000 0.210 75 L C 1.666 178.125 176.870 -0.685 0.000 1.081 75 L CA 2.265 56.750 54.840 -0.592 0.000 0.752 75 L CB -0.754 40.840 42.059 -0.775 0.000 0.896 75 L HN 0.882 nan 8.230 nan 0.000 0.433 76 Y N -2.136 117.958 120.300 -0.343 0.000 2.242 76 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 76 Y C 2.709 178.324 175.900 -0.474 0.000 1.137 76 Y CA 1.304 59.080 58.100 -0.540 0.000 1.181 76 Y CB -1.296 36.571 38.460 -0.989 0.000 0.989 76 Y HN 0.216 nan 8.280 nan 0.000 0.527 77 C N -0.014 119.191 119.300 -0.157 0.000 2.446 77 C HA -0.122 4.338 4.460 0.000 0.000 0.277 77 C C 2.698 177.491 174.990 -0.329 0.000 1.275 77 C CA 0.710 59.678 59.018 -0.084 0.000 1.727 77 C CB -0.753 27.020 27.740 0.055 0.000 2.010 77 C HN 0.455 nan 8.230 nan 0.000 0.486 78 R N -0.098 120.202 120.500 -0.334 0.000 2.189 78 R HA -0.075 4.265 4.340 0.000 0.000 0.223 78 R C 1.715 177.700 176.300 -0.526 0.000 1.092 78 R CA 1.066 56.919 56.100 -0.411 0.000 0.989 78 R CB -0.801 29.312 30.300 -0.311 0.000 0.876 78 R HN 0.529 nan 8.270 nan 0.000 0.457 79 C N -0.643 118.372 119.300 -0.476 0.000 2.697 79 C HA 0.161 4.622 4.460 0.000 0.000 0.267 79 C C 0.387 175.206 174.990 -0.285 0.000 1.278 79 C CA -0.442 58.345 59.018 -0.385 0.000 1.708 79 C CB -0.998 26.507 27.740 -0.393 0.000 1.860 79 C HN 0.560 nan 8.230 nan 0.000 0.589 80 H N 0.196 119.175 119.070 -0.151 0.000 2.899 80 H HA -0.167 4.389 4.556 0.000 0.000 0.282 80 H C 0.195 175.449 175.328 -0.123 0.000 1.198 80 H CA 1.508 57.494 56.048 -0.103 0.000 1.140 80 H CB -2.059 27.653 29.762 -0.083 0.000 1.317 80 H HN 0.641 nan 8.280 nan 0.000 0.375 81 I N -2.594 117.913 120.570 -0.105 0.000 2.982 81 I HA 0.482 4.652 4.170 0.000 0.000 0.312 81 I C 0.589 176.637 176.117 -0.116 0.000 1.041 81 I CA -1.014 60.223 61.300 -0.105 0.000 1.053 81 I CB 1.503 39.419 38.000 -0.140 0.000 1.248 81 I HN -0.285 nan 8.210 nan 0.000 0.471 82 D N 1.125 121.468 120.400 -0.094 0.000 2.368 82 D HA 0.158 4.798 4.640 0.000 0.000 0.240 82 D C -0.434 175.750 176.300 -0.193 0.000 1.169 82 D CA 0.476 54.417 54.000 -0.099 0.000 0.906 82 D CB 0.488 41.234 40.800 -0.090 0.000 1.187 82 D HN 0.506 nan 8.370 nan 0.000 0.435 83 H N 0.118 118.997 119.070 -0.319 0.000 2.488 83 H HA 0.283 4.839 4.556 0.000 0.000 0.347 83 H C -1.233 173.818 175.328 -0.462 0.000 1.174 83 H CA -1.208 54.542 56.048 -0.497 0.000 1.307 83 H CB 0.893 30.414 29.762 -0.402 0.000 1.517 83 H HN 0.234 nan 8.280 nan 0.000 0.554 84 P HA 0.134 nan 4.420 nan 0.000 0.310 84 P C -0.531 176.644 177.300 -0.208 0.000 1.351 84 P CA -0.053 62.860 63.100 -0.311 0.000 1.116 84 P CB 1.156 32.643 31.700 -0.355 0.000 1.589 90 C N 2.273 121.519 119.300 -0.090 0.000 2.498 90 C HA 0.536 4.996 4.460 0.000 0.000 0.316 90 C C 0.170 175.150 174.990 -0.016 0.000 1.209 90 C CA -0.020 58.862 59.018 -0.227 0.000 1.518 90 C CB 0.685 28.179 27.740 -0.409 0.000 2.147 90 C HN 0.700 nan 8.230 nan 0.000 0.483 91 D N 3.296 123.710 120.400 0.022 0.000 2.340 91 D HA -0.018 4.622 4.640 0.000 0.000 0.220 91 D C 1.217 177.537 176.300 0.034 0.000 1.039 91 D CA 0.475 54.492 54.000 0.028 0.000 0.866 91 D CB 0.051 40.873 40.800 0.037 0.000 0.913 91 D HN 0.664 nan 8.370 nan 0.000 0.523 92 L N -0.604 120.651 121.223 0.053 0.000 2.467 92 L HA 0.152 4.492 4.340 0.000 0.000 0.213 92 L C 1.267 178.132 176.870 -0.008 0.000 1.053 92 L CA -0.347 54.520 54.840 0.044 0.000 0.847 92 L CB 0.054 42.169 42.059 0.094 0.000 1.075 92 L HN -0.192 nan 8.230 nan 0.000 0.479 93 K N 1.106 121.515 120.400 0.014 0.000 2.491 93 K HA 0.058 4.378 4.320 0.000 0.000 0.279 93 K C 1.044 177.604 176.600 -0.066 0.000 1.026 93 K CA 1.040 57.324 56.287 -0.005 0.000 1.070 93 K CB 0.190 32.723 32.500 0.055 0.000 0.887 93 K HN 0.297 nan 8.250 nan 0.000 0.481 94 G N 3.022 111.749 108.800 -0.122 0.000 2.179 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 94 G C -0.111 174.619 174.900 -0.283 0.000 0.977 94 G CA 0.766 45.768 45.100 -0.163 0.000 0.641 94 G HN 0.608 nan 8.290 nan 0.000 0.533 95 K N -1.390 118.804 120.400 -0.343 0.000 2.307 95 K HA 0.731 5.051 4.320 0.000 0.000 0.239 95 K C -1.010 175.161 176.600 -0.715 0.000 1.083 95 K CA -0.980 55.076 56.287 -0.384 0.000 0.913 95 K CB 1.167 33.602 32.500 -0.108 0.000 1.322 95 K HN 0.085 nan 8.250 nan 0.000 0.514 96 Y N -0.099 120.230 120.300 0.049 0.000 2.425 96 Y HA 0.357 4.907 4.550 0.000 0.000 0.344 96 Y C -0.536 175.420 175.900 0.094 0.000 0.969 96 Y CA -1.131 57.011 58.100 0.071 0.000 1.052 96 Y CB 1.807 40.291 38.460 0.039 0.000 1.215 96 Y HN 0.052 nan 8.280 nan 0.000 0.451 97 V N 2.666 122.744 119.914 0.273 0.000 2.398 97 V HA 0.425 4.545 4.120 0.000 0.000 0.286 97 V C -0.647 175.641 176.094 0.323 0.000 1.026 97 V CA -1.031 61.444 62.300 0.291 0.000 0.868 97 V CB 1.283 33.300 31.823 0.324 0.000 0.982 97 V HN 0.622 nan 8.190 nan 0.000 0.443 98 Q N 4.002 123.975 119.800 0.288 0.000 2.278 98 Q HA 0.635 4.975 4.340 0.000 0.000 0.257 98 Q C -0.792 175.387 176.000 0.298 0.000 0.928 98 Q CA 0.084 56.021 55.803 0.224 0.000 0.932 98 Q CB 1.702 30.514 28.738 0.124 0.000 1.221 98 Q HN 0.662 nan 8.270 nan 0.000 0.434 99 I N 4.309 124.949 120.570 0.117 0.000 2.465 99 I HA 0.373 4.543 4.170 0.000 0.000 0.291 99 I C -2.281 173.659 176.117 -0.295 0.000 1.014 99 I CA -2.635 58.512 61.300 -0.254 0.000 1.093 99 I CB 2.184 40.041 38.000 -0.238 0.000 1.267 99 I HN 0.331 nan 8.210 nan 0.000 0.431 100 P HA -0.014 nan 4.420 nan 0.000 0.261 100 P C 0.786 177.976 177.300 -0.184 0.000 1.173 100 P CA 0.440 63.371 63.100 -0.281 0.000 0.760 100 P CB 0.491 31.952 31.700 -0.399 0.000 0.783 101 T N 1.100 115.625 114.554 -0.049 0.000 2.778 101 T HA -0.177 4.173 4.350 0.000 0.000 0.269 101 T C 1.648 176.343 174.700 -0.010 0.000 1.050 101 T CA 2.282 64.382 62.100 -0.001 0.000 1.137 101 T CB -0.846 68.042 68.868 0.033 0.000 0.860 101 T HN 0.603 nan 8.240 nan 0.000 0.468 102 T N -1.531 113.015 114.554 -0.014 0.000 3.113 102 T HA -0.014 4.336 4.350 0.000 0.000 0.263 102 T C 1.735 176.425 174.700 -0.018 0.000 1.143 102 T CA 0.575 62.679 62.100 0.007 0.000 1.090 102 T CB -0.664 68.232 68.868 0.047 0.000 0.922 102 T HN 0.455 nan 8.240 nan 0.000 0.521 103 C N 0.837 120.074 119.300 -0.104 0.000 3.336 103 C HA 0.720 5.180 4.460 0.000 0.000 0.291 103 C C 2.747 177.658 174.990 -0.131 0.000 1.363 103 C CA -0.564 58.385 59.018 -0.114 0.000 1.737 103 C CB -0.841 26.776 27.740 -0.206 0.000 2.274 103 C HN 0.683 nan 8.230 nan 0.000 0.663 104 A N 2.487 125.252 122.820 -0.091 0.000 2.234 104 A HA -0.205 4.115 4.320 0.000 0.000 0.216 104 A C 1.691 179.287 177.584 0.020 0.000 1.167 104 A CA 1.834 53.876 52.037 0.008 0.000 0.698 104 A CB -0.861 18.240 19.000 0.169 0.000 0.779 104 A HN 0.894 nan 8.150 nan 0.000 0.475 105 N N -1.407 117.296 118.700 0.005 0.000 2.457 105 N HA -0.029 4.711 4.740 0.000 0.000 0.180 105 N C 0.259 175.768 175.510 -0.003 0.000 1.050 105 N CA 0.961 54.022 53.050 0.018 0.000 0.906 105 N CB 0.048 38.548 38.487 0.023 0.000 0.968 105 N HN 0.221 nan 8.380 nan 0.000 0.445 106 D N -0.671 119.713 120.400 -0.026 0.000 2.656 106 D HA 0.266 4.906 4.640 0.000 0.000 0.303 106 D C -2.136 174.140 176.300 -0.039 0.000 1.199 106 D CA -2.340 51.663 54.000 0.004 0.000 0.797 106 D CB 0.980 41.811 40.800 0.052 0.000 1.170 106 D HN -0.079 nan 8.370 nan 0.000 0.509 107 P HA -0.114 nan 4.420 nan 0.000 0.217 107 P C 1.622 178.847 177.300 -0.124 0.000 1.150 107 P CA 0.477 63.390 63.100 -0.311 0.000 0.832 107 P CB 0.495 31.689 31.700 -0.843 0.000 0.787 108 V N -0.008 119.846 119.914 -0.100 0.000 2.343 108 V HA -0.157 3.963 4.120 0.000 0.000 0.247 108 V C 2.560 178.688 176.094 0.056 0.000 1.051 108 V CA 2.532 64.785 62.300 -0.080 0.000 1.036 108 V CB -1.846 29.843 31.823 -0.223 0.000 0.654 108 V HN 0.182 nan 8.190 nan 0.000 0.451 109 G N -1.412 107.523 108.800 0.224 0.000 2.430 109 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 109 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 109 G C 1.529 176.444 174.900 0.026 0.000 1.146 109 G CA 0.534 45.775 45.100 0.234 0.000 0.793 109 G HN 0.468 nan 8.290 nan 0.000 0.537 110 F N 2.701 122.571 119.950 -0.134 0.000 2.161 110 F HA -0.151 4.376 4.527 0.000 0.000 0.300 110 F C 2.968 178.556 175.800 -0.355 0.000 1.089 110 F CA 2.261 60.088 58.000 -0.288 0.000 1.282 110 F CB -0.215 38.549 39.000 -0.393 0.000 1.010 110 F HN 0.211 nan 8.300 nan 0.000 0.485 111 T N -1.568 112.940 114.554 -0.078 0.000 2.985 111 T HA -0.086 4.264 4.350 0.000 0.000 0.266 111 T C 2.009 176.705 174.700 -0.007 0.000 1.076 111 T CA 1.303 63.397 62.100 -0.010 0.000 1.135 111 T CB -0.750 68.266 68.868 0.247 0.000 0.890 111 T HN 0.376 nan 8.240 nan 0.000 0.480 112 L N 0.143 121.353 121.223 -0.021 0.000 2.072 112 L HA 0.143 4.483 4.340 0.000 0.000 0.205 112 L C 3.139 179.978 176.870 -0.052 0.000 1.079 112 L CA 1.120 55.971 54.840 0.018 0.000 0.752 112 L CB -0.379 41.712 42.059 0.053 0.000 0.906 112 L HN 0.157 nan 8.230 nan 0.000 0.436 113 R N -0.388 120.010 120.500 -0.170 0.000 2.275 113 R HA 0.075 4.415 4.340 0.000 0.000 0.199 113 R C 0.227 176.366 176.300 -0.268 0.000 0.989 113 R CA 0.227 56.204 56.100 -0.205 0.000 1.016 113 R CB -0.119 30.039 30.300 -0.236 0.000 0.918 113 R HN 0.416 nan 8.270 nan 0.000 0.473 114 N N 0.332 118.788 118.700 -0.406 0.000 2.457 114 N HA 0.284 5.024 4.740 0.000 0.000 0.290 114 N C -0.773 174.812 175.510 0.124 0.000 1.232 114 N CA -0.234 52.626 53.050 -0.318 0.000 0.852 114 N CB 2.122 40.008 38.487 -1.001 0.000 1.313 114 N HN -0.206 nan 8.380 nan 0.000 0.522 115 T N -0.012 114.734 114.554 0.320 0.000 2.863 115 T HA 0.377 4.727 4.350 0.000 0.000 0.285 115 T C -0.016 174.945 174.700 0.435 0.000 1.009 115 T CA -0.574 61.741 62.100 0.357 0.000 0.989 115 T CB 1.823 70.799 68.868 0.181 0.000 1.004 115 T HN 0.070 nan 8.240 nan 0.000 0.455 116 V N 1.849 121.870 119.914 0.177 0.000 2.465 116 V HA 0.207 4.327 4.120 0.000 0.000 0.279 116 V C 0.862 176.958 176.094 0.003 0.000 1.045 116 V CA -0.959 61.302 62.300 -0.066 0.000 0.938 116 V CB 1.108 32.763 31.823 -0.281 0.000 0.986 116 V HN 1.162 nan 8.190 nan 0.000 0.467 117 C N 5.534 124.840 119.300 0.011 0.000 2.651 117 C HA 0.146 4.606 4.460 0.000 0.000 0.410 117 C C 2.248 177.232 174.990 -0.010 0.000 1.372 117 C CA 0.457 59.487 59.018 0.022 0.000 1.707 117 C CB -0.156 27.605 27.740 0.034 0.000 2.501 117 C HN 1.131 nan 8.230 nan 0.000 0.598 118 T N 2.922 117.476 114.554 -0.000 0.000 3.007 118 T HA -0.089 4.261 4.350 0.000 0.000 0.270 118 T C 1.383 176.078 174.700 -0.009 0.000 1.107 118 T CA 1.730 63.825 62.100 -0.009 0.000 1.118 118 T CB -0.142 68.725 68.868 -0.001 0.000 0.889 118 T HN 0.594 nan 8.240 nan 0.000 0.506 119 V N 1.591 121.504 119.914 -0.002 0.000 2.283 119 V HA -0.042 4.078 4.120 0.000 0.000 0.239 119 V C 3.183 179.274 176.094 -0.005 0.000 1.035 119 V CA 1.441 63.740 62.300 -0.001 0.000 1.018 119 V CB -0.579 31.248 31.823 0.006 0.000 0.658 119 V HN 0.876 nan 8.190 nan 0.000 0.459 120 C N 0.193 119.492 119.300 -0.001 0.000 2.594 120 C HA 0.534 4.994 4.460 0.000 0.000 0.265 120 C C 2.011 176.988 174.990 -0.022 0.000 1.351 120 C CA -0.108 58.907 59.018 -0.004 0.000 1.744 120 C CB -0.564 27.183 27.740 0.010 0.000 1.890 120 C HN 1.016 nan 8.230 nan 0.000 0.551 121 G N 0.715 109.491 108.800 -0.041 0.000 2.162 121 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 121 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 121 G C -0.090 174.730 174.900 -0.134 0.000 0.976 121 G CA 0.726 45.774 45.100 -0.087 0.000 0.655 121 G HN 0.625 nan 8.290 nan 0.000 0.533 122 M N -1.028 118.529 119.600 -0.071 0.000 2.654 122 M HA 0.544 5.024 4.480 0.000 0.000 0.310 122 M C 0.041 176.365 176.300 0.041 0.000 1.211 122 M CA -0.943 54.331 55.300 -0.045 0.000 0.947 122 M CB 1.088 33.720 32.600 0.053 0.000 1.647 122 M HN 0.164 nan 8.290 nan 0.000 0.481 123 W N 1.643 123.054 121.300 0.184 0.000 2.308 123 W HA 0.144 4.804 4.660 0.000 0.000 0.324 123 W C 0.240 176.903 176.519 0.241 0.000 1.387 123 W CA -0.328 57.170 57.345 0.255 0.000 1.250 123 W CB 0.038 29.755 29.460 0.428 0.000 1.257 123 W HN 0.348 nan 8.180 nan 0.000 0.554 124 K N 2.220 122.893 120.400 0.454 0.000 2.466 124 K HA 0.190 4.510 4.320 0.000 0.000 0.278 124 K C 1.002 177.735 176.600 0.223 0.000 1.048 124 K CA 1.621 58.064 56.287 0.260 0.000 1.088 124 K CB 0.088 32.703 32.500 0.192 0.000 0.884 124 K HN 0.683 nan 8.250 nan 0.000 0.478 125 G N 2.944 111.786 108.800 0.070 0.000 2.253 125 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 125 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 125 G C -0.264 174.405 174.900 -0.385 0.000 0.998 125 G CA 0.177 45.165 45.100 -0.186 0.000 0.621 125 G HN 0.539 nan 8.290 nan 0.000 0.524 126 Y N -0.088 120.342 120.300 0.216 0.000 2.490 126 Y HA 0.512 5.062 4.550 0.000 0.000 0.346 126 Y C 1.277 177.312 175.900 0.226 0.000 1.023 126 Y CA -0.066 58.169 58.100 0.225 0.000 1.142 126 Y CB 1.160 39.797 38.460 0.295 0.000 1.126 126 Y HN 0.947 nan 8.280 nan 0.000 0.647 127 G N -0.761 108.185 108.800 0.243 0.000 2.380 127 G HA2 -0.267 3.693 3.960 0.000 0.000 0.197 127 G HA3 -0.267 3.693 3.960 0.000 0.000 0.197 127 G C 0.189 175.169 174.900 0.134 0.000 1.001 127 G CA -0.398 44.814 45.100 0.187 0.000 0.668 127 G HN 0.570 nan 8.290 nan 0.000 0.483 128 C N 2.422 121.808 119.300 0.144 0.000 2.644 128 C HA 0.654 5.114 4.460 0.000 0.000 0.417 128 C C 1.777 176.805 174.990 0.063 0.000 1.304 128 C CA 0.933 60.009 59.018 0.097 0.000 2.035 128 C CB -0.549 27.255 27.740 0.107 0.000 2.673 128 C HN 1.588 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.728 115.700 0.047 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.033 0.000 1.107 129 S CB 0.000 63.216 63.200 0.027 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517