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 3a4m_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIMLIILTGL PGVGKSTFSK NLAKILSKNN IDVIVLGSDL IRESFPVWKE DATA SEQUENCE KYEEFIKKST YRLIDSALKN YWVIVDDTNY YNSMRRDLIN IAKKYNKNYA DATA SEQUENCE IIYLKASLDV LIRRNIERGE KIPNEVIKKM YEKFDEPGKK YKWDEPFLII DATA SEQUENCE DTTKDIDFNE IAKKLIEKSK EIPKFXXXXX XXXXXXNISD KIDKETRKIV DATA SEQUENCE SEYIKSKKLD KDKIKEVVEL RKEFLKKIKK XXXVDADRVL KEFKDLLNSY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.412 176.300 0.186 0.000 2.045 3 D CA 0.000 54.069 54.000 0.115 0.000 0.868 3 D CB 0.000 40.867 40.800 0.111 0.000 0.688 4 I N 1.992 122.583 120.570 0.036 0.000 2.428 4 I HA 0.428 4.799 4.170 0.335 0.000 0.296 4 I C -0.052 175.788 176.117 -0.462 0.000 0.985 4 I CA -0.389 60.863 61.300 -0.081 0.000 1.260 4 I CB 1.674 39.697 38.000 0.038 0.000 1.389 4 I HN 0.052 nan 8.210 nan 0.000 0.484 5 M N 6.047 125.029 119.600 -1.030 0.000 2.572 5 M HA 0.474 5.155 4.480 0.335 0.000 0.299 5 M C -1.859 174.196 176.300 -0.408 0.000 1.205 5 M CA -0.940 53.904 55.300 -0.759 0.000 0.876 5 M CB 2.247 34.099 32.600 -1.247 0.000 1.728 5 M HN 0.401 nan 8.290 nan 0.000 0.458 6 L N 4.814 125.949 121.223 -0.148 0.000 2.265 6 L HA 0.581 5.122 4.340 0.335 0.000 0.288 6 L C -1.519 175.383 176.870 0.053 0.000 1.058 6 L CA 0.124 54.974 54.840 0.018 0.000 0.809 6 L CB 0.674 42.788 42.059 0.092 0.000 1.179 6 L HN 0.630 nan 8.230 nan 0.000 0.429 7 I N 6.562 127.201 120.570 0.115 0.000 2.339 7 I HA 0.356 4.727 4.170 0.335 0.000 0.290 7 I C -0.496 175.743 176.117 0.202 0.000 0.994 7 I CA -0.297 61.103 61.300 0.167 0.000 1.191 7 I CB 1.403 39.547 38.000 0.239 0.000 1.343 7 I HN 0.503 nan 8.210 nan 0.000 0.458 8 I N 7.387 128.085 120.570 0.214 0.000 2.359 8 I HA 0.303 4.674 4.170 0.335 0.000 0.284 8 I C -0.097 176.146 176.117 0.209 0.000 1.018 8 I CA -0.415 61.007 61.300 0.204 0.000 1.173 8 I CB 0.738 38.856 38.000 0.197 0.000 1.326 8 I HN 0.319 nan 8.210 nan 0.000 0.462 9 L N 4.869 126.212 121.223 0.200 0.000 2.436 9 L HA 0.471 5.012 4.340 0.335 0.000 0.265 9 L C 0.404 177.368 176.870 0.158 0.000 1.168 9 L CA 0.010 54.952 54.840 0.169 0.000 0.815 9 L CB 1.071 43.228 42.059 0.163 0.000 1.109 9 L HN 0.521 nan 8.230 nan 0.000 0.462 10 T N 0.689 115.334 114.554 0.151 0.000 3.041 10 T HA 0.723 5.274 4.350 0.335 0.000 0.321 10 T C -0.705 174.087 174.700 0.154 0.000 1.184 10 T CA -0.041 62.148 62.100 0.147 0.000 1.050 10 T CB 1.580 70.544 68.868 0.159 0.000 1.159 10 T HN 1.033 nan 8.240 nan 0.000 0.469 11 G N 3.132 111.941 108.800 0.015 0.000 2.358 11 G HA2 0.410 4.571 3.960 0.335 0.000 0.301 11 G HA3 0.410 4.571 3.960 0.335 0.000 0.301 11 G C -1.511 173.294 174.900 -0.160 0.000 1.539 11 G CA -0.933 44.129 45.100 -0.064 0.000 0.893 11 G HN 0.869 nan 8.290 nan 0.000 0.636 12 L N 0.616 121.705 121.223 -0.224 0.000 2.476 12 L HA 0.330 4.872 4.340 0.335 0.000 0.255 12 L C -1.792 175.054 176.870 -0.040 0.000 1.218 12 L CA -1.567 53.186 54.840 -0.145 0.000 0.819 12 L CB 0.583 42.576 42.059 -0.110 0.000 1.119 12 L HN 0.239 nan 8.230 nan 0.000 0.485 13 P HA 0.067 nan 4.420 nan 0.000 0.267 13 P C 0.583 177.891 177.300 0.013 0.000 1.205 13 P CA 0.734 63.834 63.100 0.001 0.000 0.765 13 P CB 0.753 32.448 31.700 -0.008 0.000 0.828 14 G N 1.753 110.565 108.800 0.020 0.000 2.199 14 G HA2 -0.304 3.857 3.960 0.335 0.000 0.254 14 G HA3 -0.304 3.857 3.960 0.335 0.000 0.254 14 G C 1.006 175.923 174.900 0.029 0.000 0.982 14 G CA 0.163 45.278 45.100 0.025 0.000 0.632 14 G HN 0.496 nan 8.290 nan 0.000 0.529 15 V N 0.548 120.475 119.914 0.022 0.000 2.626 15 V HA 0.371 4.692 4.120 0.335 0.000 0.252 15 V C 2.074 178.184 176.094 0.027 0.000 1.067 15 V CA 3.380 65.688 62.300 0.013 0.000 1.081 15 V CB -0.136 31.677 31.823 -0.016 0.000 0.686 15 V HN 2.261 nan 8.190 nan 0.000 0.468 16 G N -0.787 108.045 108.800 0.053 0.000 2.157 16 G HA2 -0.170 3.992 3.960 0.335 0.000 0.118 16 G HA3 -0.170 3.992 3.960 0.335 0.000 0.118 16 G C 0.533 175.524 174.900 0.152 0.000 1.032 16 G CA 0.324 45.484 45.100 0.101 0.000 0.697 16 G HN 0.419 nan 8.290 nan 0.000 0.495 17 K N 0.433 120.901 120.400 0.114 0.000 2.009 17 K HA -0.085 4.436 4.320 0.335 0.000 0.210 17 K C 2.609 179.342 176.600 0.221 0.000 1.049 17 K CA 1.825 58.210 56.287 0.162 0.000 0.929 17 K CB -0.233 32.334 32.500 0.113 0.000 0.714 17 K HN 0.313 nan 8.250 nan 0.000 0.440 18 S N 0.432 116.224 115.700 0.153 0.000 2.368 18 S HA -0.122 4.549 4.470 0.335 0.000 0.225 18 S C 2.054 176.736 174.600 0.136 0.000 1.030 18 S CA 1.712 59.992 58.200 0.133 0.000 0.999 18 S CB -0.332 62.923 63.200 0.092 0.000 0.844 18 S HN 0.353 nan 8.310 nan 0.000 0.459 19 T N 1.570 116.211 114.554 0.145 0.000 2.777 19 T HA -0.028 4.523 4.350 0.335 0.000 0.266 19 T C 1.444 176.240 174.700 0.160 0.000 1.040 19 T CA 1.100 63.272 62.100 0.120 0.000 1.141 19 T CB -0.411 68.532 68.868 0.126 0.000 0.868 19 T HN 0.438 nan 8.240 nan 0.000 0.444 20 F N 1.957 121.987 119.950 0.132 0.000 2.171 20 F HA -0.104 4.581 4.527 0.265 0.000 0.300 20 F C 2.492 178.407 175.800 0.191 0.000 1.090 20 F CA 1.044 59.191 58.000 0.245 0.000 1.293 20 F CB -0.361 38.783 39.000 0.240 0.000 1.013 20 F HN 0.028 nan 8.300 nan 0.000 0.486 21 S N 0.324 116.197 115.700 0.287 0.000 2.356 21 S HA -0.196 4.475 4.470 0.335 0.000 0.223 21 S C 1.839 176.435 174.600 -0.008 0.000 1.032 21 S CA 1.500 59.800 58.200 0.167 0.000 1.005 21 S CB -0.259 63.055 63.200 0.191 0.000 0.867 21 S HN 0.218 nan 8.310 nan 0.000 0.449 22 K N 2.098 122.483 120.400 -0.025 0.000 2.057 22 K HA 0.065 4.586 4.320 0.335 0.000 0.207 22 K C 1.865 178.343 176.600 -0.204 0.000 1.049 22 K CA 1.088 57.325 56.287 -0.084 0.000 0.931 22 K CB -0.529 31.939 32.500 -0.054 0.000 0.714 22 K HN 0.201 nan 8.250 nan 0.000 0.440 23 N N 0.467 118.960 118.700 -0.346 0.000 2.084 23 N HA -0.142 4.799 4.740 0.335 0.000 0.190 23 N C 1.647 176.741 175.510 -0.694 0.000 1.030 23 N CA 0.904 53.539 53.050 -0.691 0.000 0.849 23 N CB -0.380 37.297 38.487 -1.350 0.000 1.012 23 N HN 0.052 nan 8.380 nan 0.000 0.423 24 L N 1.374 122.281 121.223 -0.526 0.000 2.017 24 L HA -0.017 4.524 4.340 0.335 0.000 0.208 24 L C 2.126 178.920 176.870 -0.128 0.000 1.073 24 L CA 1.649 56.364 54.840 -0.207 0.000 0.745 24 L CB -1.083 40.862 42.059 -0.189 0.000 0.894 24 L HN 0.126 nan 8.230 nan 0.000 0.432 25 A N -0.405 122.347 122.820 -0.114 0.000 1.940 25 A HA -0.241 4.280 4.320 0.335 0.000 0.219 25 A C 2.416 179.926 177.584 -0.123 0.000 1.176 25 A CA 1.950 53.937 52.037 -0.084 0.000 0.631 25 A CB -0.705 18.263 19.000 -0.054 0.000 0.814 25 A HN 0.480 nan 8.150 nan 0.000 0.446 26 K N 0.146 120.451 120.400 -0.158 0.000 2.057 26 K HA -0.110 4.411 4.320 0.335 0.000 0.207 26 K C 1.780 178.297 176.600 -0.138 0.000 1.049 26 K CA 1.547 57.744 56.287 -0.149 0.000 0.931 26 K CB -0.400 31.997 32.500 -0.170 0.000 0.714 26 K HN 0.409 nan 8.250 nan 0.000 0.440 27 I N 1.810 122.291 120.570 -0.147 0.000 2.252 27 I HA -0.246 4.125 4.170 0.335 0.000 0.245 27 I C 2.529 178.588 176.117 -0.097 0.000 1.102 27 I CA 0.880 62.123 61.300 -0.094 0.000 1.385 27 I CB -0.989 36.986 38.000 -0.042 0.000 1.064 27 I HN 0.137 nan 8.210 nan 0.000 0.414 28 L N 0.850 122.001 121.223 -0.121 0.000 2.042 28 L HA -0.226 4.315 4.340 0.335 0.000 0.210 28 L C 2.773 179.516 176.870 -0.211 0.000 1.076 28 L CA 1.857 56.575 54.840 -0.202 0.000 0.749 28 L CB -0.606 41.295 42.059 -0.264 0.000 0.893 28 L HN 0.342 nan 8.230 nan 0.000 0.432 29 S N -0.630 114.970 115.700 -0.166 0.000 2.428 29 S HA -0.220 4.451 4.470 0.335 0.000 0.230 29 S C 1.936 176.465 174.600 -0.118 0.000 1.014 29 S CA 0.969 59.080 58.200 -0.149 0.000 0.957 29 S CB -0.275 62.850 63.200 -0.124 0.000 0.784 29 S HN 0.350 nan 8.310 nan 0.000 0.499 30 K N 1.677 122.014 120.400 -0.105 0.000 2.211 30 K HA 0.015 4.536 4.320 0.335 0.000 0.203 30 K C 0.450 177.005 176.600 -0.076 0.000 1.050 30 K CA 1.299 57.538 56.287 -0.080 0.000 0.945 30 K CB -0.242 32.217 32.500 -0.069 0.000 0.732 30 K HN 0.374 nan 8.250 nan 0.000 0.451 31 N N 1.151 119.793 118.700 -0.096 0.000 2.322 31 N HA 0.025 4.967 4.740 0.335 0.000 0.216 31 N C -0.793 174.651 175.510 -0.109 0.000 1.144 31 N CA 0.091 53.087 53.050 -0.092 0.000 0.830 31 N CB 0.235 38.663 38.487 -0.097 0.000 1.034 31 N HN 0.246 nan 8.380 nan 0.000 0.484 32 N N 0.023 118.658 118.700 -0.109 0.000 2.747 32 N HA -0.198 4.743 4.740 0.335 0.000 0.249 32 N C -1.071 174.353 175.510 -0.143 0.000 1.107 32 N CA 0.108 53.098 53.050 -0.100 0.000 0.707 32 N CB -0.770 37.679 38.487 -0.063 0.000 1.054 32 N HN 0.248 nan 8.380 nan 0.000 0.555 33 I N 0.999 121.428 120.570 -0.235 0.000 2.385 33 I HA 0.159 4.530 4.170 0.335 0.000 0.294 33 I C 0.106 176.061 176.117 -0.270 0.000 0.988 33 I CA -0.474 60.606 61.300 -0.367 0.000 1.265 33 I CB 1.068 38.607 38.000 -0.768 0.000 1.388 33 I HN -0.006 nan 8.210 nan 0.000 0.480 34 D N 6.322 126.627 120.400 -0.158 0.000 2.339 34 D HA 0.269 5.110 4.640 0.335 0.000 0.241 34 D C -0.660 175.626 176.300 -0.024 0.000 1.183 34 D CA 0.186 54.153 54.000 -0.055 0.000 0.859 34 D CB 1.907 42.786 40.800 0.132 0.000 1.067 34 D HN 0.118 nan 8.370 nan 0.000 0.484 35 V N 4.057 123.918 119.914 -0.087 0.000 2.789 35 V HA 0.553 4.874 4.120 0.335 0.000 0.311 35 V C -1.081 174.997 176.094 -0.026 0.000 1.073 35 V CA -0.809 61.505 62.300 0.023 0.000 0.921 35 V CB 2.528 34.356 31.823 0.008 0.000 1.009 35 V HN 0.460 nan 8.190 nan 0.000 0.426 36 I N 5.394 125.997 120.570 0.054 0.000 2.569 36 I HA 0.646 5.017 4.170 0.335 0.000 0.296 36 I C -1.060 175.106 176.117 0.082 0.000 1.028 36 I CA -0.759 60.553 61.300 0.021 0.000 1.082 36 I CB 2.237 40.240 38.000 0.006 0.000 1.264 36 I HN 0.468 nan 8.210 nan 0.000 0.429 37 V N 7.852 127.802 119.914 0.060 0.000 2.370 37 V HA 0.460 4.781 4.120 0.335 0.000 0.283 37 V C -0.224 175.922 176.094 0.087 0.000 1.023 37 V CA -0.406 61.947 62.300 0.089 0.000 0.857 37 V CB 1.322 33.189 31.823 0.072 0.000 0.985 37 V HN 0.482 nan 8.190 nan 0.000 0.443 38 L N 4.340 125.628 121.223 0.109 0.000 2.386 38 L HA 0.964 5.505 4.340 0.335 0.000 0.271 38 L C 0.268 177.204 176.870 0.110 0.000 0.993 38 L CA -0.301 54.599 54.840 0.101 0.000 0.819 38 L CB 2.368 44.492 42.059 0.108 0.000 1.294 38 L HN 0.781 nan 8.230 nan 0.000 0.414 39 G N -0.564 108.292 108.800 0.094 0.000 2.704 39 G HA2 0.357 4.518 3.960 0.335 0.000 0.293 39 G HA3 0.357 4.518 3.960 0.335 0.000 0.293 39 G C 0.349 175.297 174.900 0.081 0.000 1.421 39 G CA 0.194 45.353 45.100 0.099 0.000 0.870 39 G HN 0.597 nan 8.290 nan 0.000 0.492 40 S N -0.342 115.406 115.700 0.081 0.000 2.419 40 S HA -0.119 4.552 4.470 0.335 0.000 0.233 40 S C 1.274 175.934 174.600 0.099 0.000 1.016 40 S CA 1.910 60.153 58.200 0.072 0.000 0.974 40 S CB -0.061 63.179 63.200 0.067 0.000 0.786 40 S HN 0.436 nan 8.310 nan 0.000 0.492 41 D N 1.072 121.531 120.400 0.098 0.000 2.264 41 D HA 0.051 4.892 4.640 0.335 0.000 0.208 41 D C 1.689 178.049 176.300 0.101 0.000 0.966 41 D CA 0.279 54.343 54.000 0.107 0.000 0.864 41 D CB -0.374 40.479 40.800 0.089 0.000 0.933 41 D HN 0.280 nan 8.370 nan 0.000 0.499 42 L N 0.841 122.112 121.223 0.081 0.000 2.013 42 L HA -0.204 4.337 4.340 0.335 0.000 0.212 42 L C 2.014 178.923 176.870 0.066 0.000 1.073 42 L CA 1.456 56.334 54.840 0.063 0.000 0.753 42 L CB -0.344 41.744 42.059 0.048 0.000 0.890 42 L HN 0.035 nan 8.230 nan 0.000 0.432 43 I N -1.526 119.094 120.570 0.083 0.000 2.494 43 I HA -0.116 4.255 4.170 0.335 0.000 0.250 43 I C 2.546 178.798 176.117 0.226 0.000 1.112 43 I CA 0.847 62.208 61.300 0.101 0.000 1.438 43 I CB -1.330 36.718 38.000 0.080 0.000 1.111 43 I HN 0.313 nan 8.210 nan 0.000 0.431 44 R N 1.548 122.219 120.500 0.286 0.000 2.091 44 R HA -0.178 4.363 4.340 0.335 0.000 0.238 44 R C 1.740 178.274 176.300 0.390 0.000 1.136 44 R CA 1.663 58.014 56.100 0.417 0.000 0.959 44 R CB -0.008 30.482 30.300 0.318 0.000 0.856 44 R HN 0.394 nan 8.270 nan 0.000 0.437 45 E N -0.549 119.792 120.200 0.235 0.000 2.502 45 E HA 0.004 4.555 4.350 0.335 0.000 0.194 45 E C 1.073 177.752 176.600 0.131 0.000 1.062 45 E CA 0.188 56.697 56.400 0.182 0.000 0.867 45 E CB 0.486 30.259 29.700 0.122 0.000 0.888 45 E HN 0.242 nan 8.360 nan 0.000 0.510 46 S N 0.108 115.862 115.700 0.089 0.000 2.528 46 S HA 0.109 4.781 4.470 0.335 0.000 0.219 46 S C 0.211 174.736 174.600 -0.125 0.000 0.985 46 S CA 0.088 58.256 58.200 -0.053 0.000 0.914 46 S CB 0.146 63.255 63.200 -0.151 0.000 0.776 46 S HN 0.095 nan 8.310 nan 0.000 0.526 47 F N 2.171 122.129 119.950 0.012 0.000 2.377 47 F HA 0.336 5.063 4.527 0.333 0.000 0.328 47 F C -1.111 174.725 175.800 0.059 0.000 1.094 47 F CA -2.095 55.886 58.000 -0.031 0.000 1.093 47 F CB 0.565 39.496 39.000 -0.115 0.000 1.214 47 F HN -0.101 nan 8.300 nan 0.000 0.518 48 P HA -0.002 nan 4.420 nan 0.000 0.231 48 P C -0.290 177.136 177.300 0.210 0.000 1.168 48 P CA 0.919 64.128 63.100 0.181 0.000 0.779 48 P CB 0.386 32.164 31.700 0.131 0.000 0.844 49 V N -4.938 115.149 119.914 0.288 0.000 3.181 49 V HA 0.645 4.966 4.120 0.335 0.000 0.308 49 V C -1.705 174.604 176.094 0.358 0.000 1.214 49 V CA -1.468 60.992 62.300 0.267 0.000 1.053 49 V CB 2.294 34.225 31.823 0.181 0.000 1.069 49 V HN 0.021 nan 8.190 nan 0.000 0.441 50 W N 1.634 122.991 121.300 0.095 0.000 2.469 50 W HA 0.787 5.648 4.660 0.335 0.000 0.320 50 W C -0.372 176.039 176.519 -0.180 0.000 1.086 50 W CA -0.380 56.988 57.345 0.037 0.000 1.211 50 W CB 1.529 31.011 29.460 0.036 0.000 1.298 50 W HN 0.719 nan 8.180 nan 0.000 0.525 51 K N 3.889 123.350 120.400 -1.565 0.000 2.464 51 K HA 0.062 4.583 4.320 0.335 0.000 0.253 51 K C 0.501 175.833 176.600 -2.114 0.000 0.933 51 K CA -0.708 54.543 56.287 -1.727 0.000 0.801 51 K CB 2.465 34.000 32.500 -1.609 0.000 1.271 51 K HN 0.516 nan 8.250 nan 0.000 0.430 52 E N 3.102 122.297 120.200 -1.674 0.000 2.130 52 E HA -0.245 4.306 4.350 0.335 0.000 0.196 52 E C 1.314 177.605 176.600 -0.515 0.000 0.998 52 E CA 1.999 57.850 56.400 -0.915 0.000 0.806 52 E CB 0.070 29.582 29.700 -0.314 0.000 0.738 52 E HN 0.560 nan 8.360 nan 0.000 0.459 53 K N -0.781 119.302 120.400 -0.528 0.000 2.442 53 K HA -0.154 4.367 4.320 0.335 0.000 0.198 53 K C 0.995 177.499 176.600 -0.160 0.000 1.042 53 K CA 1.036 57.148 56.287 -0.292 0.000 0.958 53 K CB -0.298 32.053 32.500 -0.248 0.000 0.766 53 K HN 0.180 nan 8.250 nan 0.000 0.474 54 Y N 1.940 121.980 120.300 -0.435 0.000 2.516 54 Y HA 0.076 4.827 4.550 0.334 0.000 0.291 54 Y C 1.994 177.848 175.900 -0.078 0.000 1.131 54 Y CA 0.016 57.876 58.100 -0.401 0.000 1.281 54 Y CB -0.142 37.766 38.460 -0.921 0.000 1.013 54 Y HN 0.121 nan 8.280 nan 0.000 0.554 55 E N 0.496 120.747 120.200 0.086 0.000 2.204 55 E HA -0.206 4.345 4.350 0.335 0.000 0.194 55 E C 2.026 178.705 176.600 0.131 0.000 0.989 55 E CA 0.872 57.373 56.400 0.168 0.000 0.824 55 E CB -0.036 29.785 29.700 0.202 0.000 0.756 55 E HN 0.674 nan 8.360 nan 0.000 0.477 56 E N -0.030 120.242 120.200 0.120 0.000 2.072 56 E HA -0.170 4.381 4.350 0.335 0.000 0.191 56 E C 1.978 178.658 176.600 0.133 0.000 0.985 56 E CA 0.612 57.073 56.400 0.102 0.000 0.801 56 E CB -0.230 29.527 29.700 0.095 0.000 0.750 56 E HN 0.202 nan 8.360 nan 0.000 0.452 57 F N 1.145 121.136 119.950 0.069 0.000 2.186 57 F HA -0.056 4.674 4.527 0.338 0.000 0.299 57 F C 1.889 177.744 175.800 0.092 0.000 1.090 57 F CA 1.108 59.163 58.000 0.090 0.000 1.307 57 F CB -0.028 39.059 39.000 0.145 0.000 1.019 57 F HN -0.005 nan 8.300 nan 0.000 0.489 58 I N 0.533 121.193 120.570 0.149 0.000 2.226 58 I HA -0.294 4.077 4.170 0.335 0.000 0.245 58 I C 2.579 178.623 176.117 -0.123 0.000 1.100 58 I CA 1.607 62.943 61.300 0.059 0.000 1.374 58 I CB -0.515 37.619 38.000 0.224 0.000 1.057 58 I HN 0.115 nan 8.210 nan 0.000 0.413 59 K N 1.444 121.765 120.400 -0.131 0.000 2.001 59 K HA -0.190 4.331 4.320 0.335 0.000 0.208 59 K C 2.114 178.420 176.600 -0.490 0.000 1.048 59 K CA 1.489 57.580 56.287 -0.327 0.000 0.932 59 K CB 0.011 32.362 32.500 -0.248 0.000 0.715 59 K HN 0.172 nan 8.250 nan 0.000 0.437 60 K N 0.211 120.439 120.400 -0.286 0.000 2.148 60 K HA -0.044 4.477 4.320 0.335 0.000 0.204 60 K C 2.209 178.695 176.600 -0.191 0.000 1.050 60 K CA 1.396 57.577 56.287 -0.177 0.000 0.942 60 K CB -0.011 32.449 32.500 -0.067 0.000 0.724 60 K HN 0.060 nan 8.250 nan 0.000 0.446 61 S N 0.489 115.977 115.700 -0.353 0.000 2.383 61 S HA -0.096 4.575 4.470 0.335 0.000 0.227 61 S C 1.952 176.453 174.600 -0.165 0.000 1.026 61 S CA 1.440 59.425 58.200 -0.358 0.000 0.981 61 S CB -0.190 62.617 63.200 -0.655 0.000 0.818 61 S HN 0.338 nan 8.310 nan 0.000 0.472 62 T N 1.163 115.617 114.554 -0.167 0.000 2.737 62 T HA -0.060 4.491 4.350 0.335 0.000 0.265 62 T C 1.459 176.211 174.700 0.088 0.000 1.038 62 T CA 1.144 63.209 62.100 -0.057 0.000 1.144 62 T CB -0.391 68.428 68.868 -0.082 0.000 0.866 62 T HN 0.349 nan 8.240 nan 0.000 0.434 63 Y N 1.855 122.153 120.300 -0.003 0.000 2.224 63 Y HA -0.010 4.739 4.550 0.332 0.000 0.289 63 Y C 2.528 178.436 175.900 0.014 0.000 1.146 63 Y CA 0.347 58.454 58.100 0.011 0.000 1.182 63 Y CB -0.694 37.767 38.460 0.001 0.000 0.983 63 Y HN 0.158 nan 8.280 nan 0.000 0.524 64 R N -0.248 120.347 120.500 0.158 0.000 2.081 64 R HA -0.135 4.406 4.340 0.335 0.000 0.235 64 R C 2.251 178.602 176.300 0.085 0.000 1.131 64 R CA 1.441 57.598 56.100 0.095 0.000 0.960 64 R CB -0.630 29.692 30.300 0.038 0.000 0.856 64 R HN 0.296 nan 8.270 nan 0.000 0.436 65 L N 0.157 121.422 121.223 0.071 0.000 2.093 65 L HA -0.126 4.415 4.340 0.335 0.000 0.208 65 L C 2.259 179.190 176.870 0.101 0.000 1.085 65 L CA 1.051 55.934 54.840 0.072 0.000 0.755 65 L CB -0.286 41.807 42.059 0.057 0.000 0.904 65 L HN 0.168 nan 8.230 nan 0.000 0.435 66 I N -0.394 120.252 120.570 0.127 0.000 2.202 66 I HA -0.309 4.062 4.170 0.335 0.000 0.242 66 I C 2.441 178.633 176.117 0.125 0.000 1.091 66 I CA 1.412 62.795 61.300 0.137 0.000 1.368 66 I CB -0.433 37.664 38.000 0.162 0.000 1.058 66 I HN 0.350 nan 8.210 nan 0.000 0.410 67 D N 0.414 120.898 120.400 0.139 0.000 2.116 67 D HA -0.243 4.598 4.640 0.335 0.000 0.193 67 D C 2.249 178.605 176.300 0.093 0.000 0.998 67 D CA 1.989 56.105 54.000 0.194 0.000 0.836 67 D CB 0.098 41.016 40.800 0.197 0.000 0.951 67 D HN 0.228 nan 8.370 nan 0.000 0.449 68 S N -0.486 115.249 115.700 0.058 0.000 2.368 68 S HA -0.108 4.563 4.470 0.335 0.000 0.225 68 S C 2.103 176.677 174.600 -0.044 0.000 1.030 68 S CA 1.675 59.873 58.200 -0.005 0.000 0.999 68 S CB -0.293 62.925 63.200 0.031 0.000 0.844 68 S HN 0.395 nan 8.310 nan 0.000 0.459 69 A N 0.951 123.794 122.820 0.039 0.000 1.898 69 A HA 0.076 4.597 4.320 0.335 0.000 0.216 69 A C 2.074 179.661 177.584 0.005 0.000 1.181 69 A CA 1.408 53.511 52.037 0.111 0.000 0.620 69 A CB -0.811 18.312 19.000 0.204 0.000 0.819 69 A HN 0.546 nan 8.150 nan 0.000 0.442 70 L N -0.234 120.980 121.223 -0.015 0.000 2.362 70 L HA -0.045 4.496 4.340 0.335 0.000 0.219 70 L C 2.002 178.738 176.870 -0.222 0.000 1.134 70 L CA 1.526 56.342 54.840 -0.040 0.000 0.807 70 L CB -0.353 41.729 42.059 0.038 0.000 0.927 70 L HN 0.307 nan 8.230 nan 0.000 0.447 71 K N -0.669 119.489 120.400 -0.404 0.000 2.209 71 K HA -0.083 4.438 4.320 0.335 0.000 0.204 71 K C 0.938 177.334 176.600 -0.340 0.000 1.048 71 K CA 1.365 57.370 56.287 -0.471 0.000 0.940 71 K CB -0.001 32.197 32.500 -0.504 0.000 0.729 71 K HN 0.405 nan 8.250 nan 0.000 0.451 72 N N -1.666 116.776 118.700 -0.431 0.000 2.266 72 N HA 0.067 5.008 4.740 0.335 0.000 0.217 72 N C -0.740 174.463 175.510 -0.511 0.000 1.211 72 N CA 0.291 52.970 53.050 -0.617 0.000 0.881 72 N CB 0.735 38.566 38.487 -1.095 0.000 1.153 72 N HN -0.015 nan 8.380 nan 0.000 0.489 73 Y N -1.064 119.279 120.300 0.071 0.000 2.553 73 Y HA 0.425 5.174 4.550 0.331 0.000 0.347 73 Y C -0.433 175.625 175.900 0.263 0.000 1.019 73 Y CA -1.726 56.463 58.100 0.148 0.000 1.032 73 Y CB 0.308 38.826 38.460 0.097 0.000 1.284 73 Y HN -0.158 nan 8.280 nan 0.000 0.466 74 W N 1.192 122.603 121.300 0.184 0.000 2.148 74 W HA 0.470 5.317 4.660 0.312 0.000 0.347 74 W C -0.520 176.081 176.519 0.137 0.000 1.288 74 W CA -0.591 56.829 57.345 0.125 0.000 1.252 74 W CB 0.126 29.643 29.460 0.095 0.000 1.156 74 W HN 0.092 nan 8.180 nan 0.000 0.580 75 V N 4.691 124.804 119.914 0.332 0.000 2.588 75 V HA 0.394 4.715 4.120 0.335 0.000 0.304 75 V C -0.245 175.990 176.094 0.235 0.000 1.042 75 V CA -1.153 61.294 62.300 0.245 0.000 0.877 75 V CB 1.559 33.495 31.823 0.187 0.000 0.996 75 V HN 0.247 nan 8.190 nan 0.000 0.425 76 I N 4.650 125.353 120.570 0.221 0.000 2.339 76 I HA 0.378 4.749 4.170 0.335 0.000 0.290 76 I C -0.353 175.879 176.117 0.192 0.000 0.994 76 I CA -0.729 60.705 61.300 0.223 0.000 1.191 76 I CB 1.893 40.028 38.000 0.226 0.000 1.343 76 I HN 0.275 nan 8.210 nan 0.000 0.458 77 V N 5.259 125.289 119.914 0.193 0.000 2.353 77 V HA 0.087 4.408 4.120 0.335 0.000 0.264 77 V C -0.009 176.192 176.094 0.178 0.000 1.049 77 V CA -0.308 62.098 62.300 0.177 0.000 0.896 77 V CB 1.017 32.945 31.823 0.175 0.000 1.025 77 V HN 0.632 nan 8.190 nan 0.000 0.475 78 D N 4.369 124.866 120.400 0.162 0.000 2.494 78 D HA 0.304 5.145 4.640 0.335 0.000 0.217 78 D C -0.579 175.802 176.300 0.134 0.000 1.153 78 D CA 0.102 54.195 54.000 0.155 0.000 0.954 78 D CB 0.139 41.025 40.800 0.143 0.000 1.034 78 D HN 0.505 nan 8.370 nan 0.000 0.518 79 D N 0.945 121.426 120.400 0.136 0.000 2.654 79 D HA 0.107 4.948 4.640 0.335 0.000 0.231 79 D C 0.934 177.307 176.300 0.120 0.000 1.239 79 D CA -0.438 53.637 54.000 0.126 0.000 0.790 79 D CB 2.067 42.953 40.800 0.143 0.000 1.480 79 D HN 0.072 nan 8.370 nan 0.000 0.442 80 T N 0.347 114.963 114.554 0.104 0.000 2.699 80 T HA -0.165 4.386 4.350 0.335 0.000 0.268 80 T C 0.570 175.343 174.700 0.122 0.000 1.036 80 T CA 0.891 63.043 62.100 0.086 0.000 1.147 80 T CB -0.229 68.687 68.868 0.080 0.000 0.862 80 T HN 0.458 nan 8.240 nan 0.000 0.446 81 N N 0.122 118.927 118.700 0.175 0.000 2.705 81 N HA -0.190 4.751 4.740 0.335 0.000 0.255 81 N C 0.141 175.781 175.510 0.216 0.000 1.008 81 N CA 0.422 53.600 53.050 0.214 0.000 0.742 81 N CB -1.429 37.173 38.487 0.192 0.000 0.906 81 N HN 0.578 nan 8.380 nan 0.000 0.541 82 Y N -0.119 120.200 120.300 0.031 0.000 2.242 82 Y HA -0.078 4.674 4.550 0.336 0.000 0.291 82 Y C 0.363 176.145 175.900 -0.197 0.000 1.137 82 Y CA 1.391 59.423 58.100 -0.113 0.000 1.181 82 Y CB 0.200 38.410 38.460 -0.417 0.000 0.989 82 Y HN 0.268 nan 8.280 nan 0.000 0.527 83 Y N 0.539 121.023 120.300 0.307 0.000 2.334 83 Y HA 0.156 4.909 4.550 0.337 0.000 0.328 83 Y C 1.468 177.455 175.900 0.145 0.000 1.130 83 Y CA -0.527 57.685 58.100 0.186 0.000 1.163 83 Y CB 0.549 39.139 38.460 0.217 0.000 1.207 83 Y HN 0.148 nan 8.280 nan 0.000 0.471 84 N N -0.159 118.688 118.700 0.245 0.000 2.272 84 N HA -0.254 4.687 4.740 0.335 0.000 0.185 84 N C 1.476 177.195 175.510 0.348 0.000 1.014 84 N CA 1.700 54.910 53.050 0.266 0.000 0.870 84 N CB -0.215 38.404 38.487 0.220 0.000 0.975 84 N HN 0.572 nan 8.380 nan 0.000 0.433 85 S N -0.475 115.408 115.700 0.304 0.000 2.447 85 S HA -0.071 4.600 4.470 0.335 0.000 0.233 85 S C 1.900 176.611 174.600 0.184 0.000 1.006 85 S CA 0.781 59.106 58.200 0.209 0.000 0.957 85 S CB -0.426 62.861 63.200 0.146 0.000 0.773 85 S HN 0.374 nan 8.310 nan 0.000 0.507 86 M N 1.099 120.857 119.600 0.263 0.000 2.123 86 M HA 0.072 4.753 4.480 0.335 0.000 0.263 86 M C 2.640 179.050 176.300 0.184 0.000 1.069 86 M CA 1.220 56.676 55.300 0.260 0.000 1.133 86 M CB -0.271 32.526 32.600 0.329 0.000 1.356 86 M HN 0.262 nan 8.290 nan 0.000 0.415 87 R N -0.268 120.358 120.500 0.210 0.000 2.096 87 R HA -0.122 4.419 4.340 0.335 0.000 0.235 87 R C 2.323 178.657 176.300 0.056 0.000 1.127 87 R CA 1.124 57.333 56.100 0.181 0.000 0.968 87 R CB -0.495 29.964 30.300 0.265 0.000 0.861 87 R HN 0.372 nan 8.270 nan 0.000 0.440 88 R N 1.067 121.582 120.500 0.024 0.000 2.075 88 R HA -0.144 4.397 4.340 0.335 0.000 0.232 88 R C 1.202 177.288 176.300 -0.356 0.000 1.126 88 R CA 1.815 57.685 56.100 -0.383 0.000 0.963 88 R CB -0.103 29.974 30.300 -0.371 0.000 0.858 88 R HN 0.129 nan 8.270 nan 0.000 0.435 89 D N 0.739 121.004 120.400 -0.226 0.000 2.123 89 D HA -0.164 4.677 4.640 0.335 0.000 0.196 89 D C 1.999 178.044 176.300 -0.425 0.000 0.992 89 D CA 1.123 54.924 54.000 -0.331 0.000 0.833 89 D CB -0.156 40.448 40.800 -0.326 0.000 0.954 89 D HN 0.269 nan 8.370 nan 0.000 0.455 90 L N 0.200 121.249 121.223 -0.290 0.000 2.056 90 L HA -0.065 4.476 4.340 0.335 0.000 0.207 90 L C 2.478 179.203 176.870 -0.241 0.000 1.078 90 L CA 0.544 55.246 54.840 -0.229 0.000 0.749 90 L CB -0.226 41.800 42.059 -0.055 0.000 0.901 90 L HN 0.000 nan 8.230 nan 0.000 0.433 91 I N 0.128 120.500 120.570 -0.330 0.000 2.361 91 I HA -0.269 4.102 4.170 0.335 0.000 0.251 91 I C 2.008 177.924 176.117 -0.335 0.000 1.133 91 I CA 0.853 61.874 61.300 -0.464 0.000 1.413 91 I CB -0.365 37.218 38.000 -0.695 0.000 1.073 91 I HN 0.342 nan 8.210 nan 0.000 0.424 92 N N 0.880 119.352 118.700 -0.380 0.000 2.289 92 N HA -0.096 4.845 4.740 0.335 0.000 0.184 92 N C 1.805 177.121 175.510 -0.324 0.000 1.016 92 N CA 1.211 54.033 53.050 -0.381 0.000 0.872 92 N CB -0.147 38.115 38.487 -0.374 0.000 0.973 92 N HN 0.407 nan 8.380 nan 0.000 0.433 93 I N 0.505 120.922 120.570 -0.254 0.000 2.286 93 I HA -0.157 4.214 4.170 0.335 0.000 0.245 93 I C 2.282 178.357 176.117 -0.070 0.000 1.104 93 I CA 0.732 61.933 61.300 -0.164 0.000 1.397 93 I CB -0.293 37.657 38.000 -0.082 0.000 1.072 93 I HN 0.027 nan 8.210 nan 0.000 0.417 94 A N 0.903 123.714 122.820 -0.015 0.000 1.877 94 A HA -0.257 4.264 4.320 0.335 0.000 0.216 94 A C 2.401 180.028 177.584 0.072 0.000 1.186 94 A CA 1.820 53.937 52.037 0.133 0.000 0.620 94 A CB -0.570 18.585 19.000 0.259 0.000 0.822 94 A HN 0.308 nan 8.150 nan 0.000 0.443 95 K N 0.004 120.278 120.400 -0.209 0.000 2.074 95 K HA -0.255 4.266 4.320 0.335 0.000 0.209 95 K C 2.185 178.488 176.600 -0.494 0.000 1.048 95 K CA 2.025 57.831 56.287 -0.802 0.000 0.926 95 K CB -0.214 31.637 32.500 -1.082 0.000 0.713 95 K HN 0.494 nan 8.250 nan 0.000 0.444 96 K N -0.397 119.746 120.400 -0.427 0.000 2.074 96 K HA -0.192 4.329 4.320 0.335 0.000 0.209 96 K C 0.894 177.216 176.600 -0.463 0.000 1.048 96 K CA 1.696 57.678 56.287 -0.509 0.000 0.926 96 K CB -0.084 31.998 32.500 -0.698 0.000 0.713 96 K HN 0.209 nan 8.250 nan 0.000 0.444 97 Y N 0.567 120.815 120.300 -0.086 0.000 2.607 97 Y HA 0.208 4.956 4.550 0.331 0.000 0.266 97 Y C -0.035 175.857 175.900 -0.013 0.000 1.178 97 Y CA -0.308 57.764 58.100 -0.046 0.000 1.226 97 Y CB -0.364 38.076 38.460 -0.034 0.000 1.144 97 Y HN 0.213 nan 8.280 nan 0.000 0.528 98 N N 1.610 120.360 118.700 0.084 0.000 2.725 98 N HA -0.200 4.741 4.740 0.335 0.000 0.251 98 N C -1.014 174.612 175.510 0.193 0.000 1.031 98 N CA 0.096 53.231 53.050 0.142 0.000 0.720 98 N CB -0.331 38.211 38.487 0.092 0.000 0.930 98 N HN 0.106 nan 8.380 nan 0.000 0.543 99 K N 1.048 121.590 120.400 0.236 0.000 2.118 99 K HA 0.321 4.842 4.320 0.335 0.000 0.254 99 K C 0.368 177.060 176.600 0.153 0.000 0.961 99 K CA -0.683 55.691 56.287 0.144 0.000 0.876 99 K CB 0.657 33.214 32.500 0.094 0.000 1.077 99 K HN 0.175 nan 8.250 nan 0.000 0.440 100 N N 1.185 119.863 118.700 -0.037 0.000 2.371 100 N HA 0.078 5.019 4.740 0.335 0.000 0.243 100 N C -0.450 175.001 175.510 -0.097 0.000 1.287 100 N CA 0.387 53.333 53.050 -0.173 0.000 0.911 100 N CB 0.327 38.636 38.487 -0.297 0.000 1.142 100 N HN 0.463 nan 8.380 nan 0.000 0.451 101 Y N -2.609 117.531 120.300 -0.266 0.000 2.597 101 Y HA 0.719 5.461 4.550 0.321 0.000 0.340 101 Y C -1.640 174.128 175.900 -0.220 0.000 1.097 101 Y CA -1.411 56.574 58.100 -0.192 0.000 1.037 101 Y CB 0.923 39.340 38.460 -0.071 0.000 1.305 101 Y HN 0.468 nan 8.280 nan 0.000 0.463 102 A N 3.338 126.109 122.820 -0.083 0.000 2.402 102 A HA 0.692 5.213 4.320 0.335 0.000 0.291 102 A C -1.533 176.168 177.584 0.194 0.000 1.051 102 A CA -0.678 51.292 52.037 -0.112 0.000 0.716 102 A CB 0.607 19.413 19.000 -0.322 0.000 1.223 102 A HN 0.774 nan 8.150 nan 0.000 0.425 103 I N 2.967 123.703 120.570 0.276 0.000 2.416 103 I HA 0.264 4.635 4.170 0.335 0.000 0.288 103 I C -0.439 175.839 176.117 0.268 0.000 1.051 103 I CA 0.156 61.627 61.300 0.284 0.000 1.375 103 I CB 0.880 39.051 38.000 0.286 0.000 1.407 103 I HN 0.479 nan 8.210 nan 0.000 0.516 104 I N 7.322 128.032 120.570 0.233 0.000 2.382 104 I HA 0.165 4.537 4.170 0.335 0.000 0.285 104 I C -0.865 175.340 176.117 0.147 0.000 1.007 104 I CA -0.812 60.594 61.300 0.177 0.000 1.142 104 I CB 1.092 39.184 38.000 0.153 0.000 1.289 104 I HN 0.434 nan 8.210 nan 0.000 0.453 105 Y N 8.083 128.379 120.300 -0.006 0.000 2.383 105 Y HA 0.511 5.244 4.550 0.305 0.000 0.344 105 Y C -0.984 174.859 175.900 -0.094 0.000 0.986 105 Y CA -1.093 56.997 58.100 -0.017 0.000 1.175 105 Y CB 0.657 39.137 38.460 0.032 0.000 1.152 105 Y HN 0.361 nan 8.280 nan 0.000 0.511 106 L N 7.955 129.115 121.223 -0.105 0.000 2.295 106 L HA 0.509 5.051 4.340 0.335 0.000 0.285 106 L C -0.465 176.162 176.870 -0.405 0.000 1.035 106 L CA -0.798 53.850 54.840 -0.321 0.000 0.806 106 L CB 1.371 43.285 42.059 -0.241 0.000 1.214 106 L HN 0.626 nan 8.230 nan 0.000 0.426 107 K N 2.380 122.515 120.400 -0.442 0.000 2.482 107 K HA 0.984 5.505 4.320 0.335 0.000 0.257 107 K C -1.448 175.065 176.600 -0.145 0.000 0.969 107 K CA -0.888 55.194 56.287 -0.341 0.000 0.842 107 K CB 2.863 35.047 32.500 -0.527 0.000 1.359 107 K HN 0.565 nan 8.250 nan 0.000 0.441 108 A N 0.559 123.364 122.820 -0.025 0.000 2.612 108 A HA 0.553 5.074 4.320 0.335 0.000 0.293 108 A C -0.833 176.834 177.584 0.139 0.000 1.075 108 A CA -0.725 51.330 52.037 0.030 0.000 0.680 108 A CB 1.238 20.250 19.000 0.019 0.000 1.279 108 A HN 0.892 nan 8.150 nan 0.000 0.411 109 S N 0.215 115.972 115.700 0.095 0.000 2.600 109 S HA 0.340 5.011 4.470 0.335 0.000 0.265 109 S C 1.138 175.732 174.600 -0.011 0.000 1.325 109 S CA 0.100 58.364 58.200 0.105 0.000 1.002 109 S CB 0.561 63.774 63.200 0.021 0.000 0.921 109 S HN 1.660 nan 8.310 nan 0.000 0.554 110 L N 1.183 122.183 121.223 -0.371 0.000 2.013 110 L HA -0.116 4.425 4.340 0.335 0.000 0.212 110 L C 2.094 178.823 176.870 -0.235 0.000 1.073 110 L CA 2.557 57.052 54.840 -0.576 0.000 0.753 110 L CB -1.419 40.020 42.059 -1.033 0.000 0.890 110 L HN 1.009 nan 8.230 nan 0.000 0.432 111 D N -1.417 118.879 120.400 -0.173 0.000 2.133 111 D HA -0.194 4.647 4.640 0.335 0.000 0.195 111 D C 2.068 178.333 176.300 -0.058 0.000 0.997 111 D CA 1.651 55.593 54.000 -0.096 0.000 0.840 111 D CB 0.004 40.762 40.800 -0.069 0.000 0.947 111 D HN 0.234 nan 8.370 nan 0.000 0.452 112 V N 0.341 120.231 119.914 -0.041 0.000 2.307 112 V HA -0.205 4.116 4.120 0.335 0.000 0.245 112 V C 2.621 178.710 176.094 -0.008 0.000 1.045 112 V CA 1.348 63.639 62.300 -0.015 0.000 1.024 112 V CB -0.550 31.273 31.823 0.001 0.000 0.651 112 V HN 0.322 nan 8.190 nan 0.000 0.449 113 L N -0.450 120.770 121.223 -0.004 0.000 2.042 113 L HA -0.205 4.336 4.340 0.335 0.000 0.210 113 L C 2.497 179.363 176.870 -0.007 0.000 1.076 113 L CA 1.334 56.180 54.840 0.009 0.000 0.749 113 L CB -0.732 41.351 42.059 0.041 0.000 0.893 113 L HN 0.251 nan 8.230 nan 0.000 0.432 114 I N 0.131 120.683 120.570 -0.030 0.000 2.179 114 I HA -0.256 4.116 4.170 0.335 0.000 0.242 114 I C 2.712 178.820 176.117 -0.015 0.000 1.088 114 I CA 1.631 62.916 61.300 -0.026 0.000 1.357 114 I CB -1.173 36.802 38.000 -0.042 0.000 1.051 114 I HN 0.296 nan 8.210 nan 0.000 0.409 115 R N 0.273 120.763 120.500 -0.016 0.000 2.096 115 R HA -0.099 4.442 4.340 0.335 0.000 0.235 115 R C 2.424 178.724 176.300 -0.001 0.000 1.127 115 R CA 0.948 57.043 56.100 -0.008 0.000 0.968 115 R CB -0.261 30.034 30.300 -0.009 0.000 0.861 115 R HN 0.374 nan 8.270 nan 0.000 0.440 116 R N 0.243 120.745 120.500 0.003 0.000 2.092 116 R HA -0.098 4.443 4.340 0.335 0.000 0.231 116 R C 2.032 178.338 176.300 0.009 0.000 1.119 116 R CA 1.475 57.581 56.100 0.010 0.000 0.970 116 R CB -0.352 29.958 30.300 0.016 0.000 0.864 116 R HN 0.176 nan 8.270 nan 0.000 0.440 117 N N 1.098 119.801 118.700 0.006 0.000 2.069 117 N HA -0.138 4.803 4.740 0.335 0.000 0.191 117 N C 1.643 177.155 175.510 0.003 0.000 1.031 117 N CA 1.355 54.407 53.050 0.004 0.000 0.852 117 N CB -0.118 38.369 38.487 0.000 0.000 1.018 117 N HN 0.103 nan 8.380 nan 0.000 0.423 118 I N 0.361 120.931 120.570 0.001 0.000 2.163 118 I HA -0.254 4.117 4.170 0.335 0.000 0.243 118 I C 2.046 178.165 176.117 0.004 0.000 1.085 118 I CA 1.277 62.577 61.300 0.001 0.000 1.347 118 I CB -0.280 37.719 38.000 -0.002 0.000 1.044 118 I HN 0.213 nan 8.210 nan 0.000 0.408 119 E N 0.615 120.818 120.200 0.005 0.000 2.171 119 E HA -0.205 4.346 4.350 0.335 0.000 0.197 119 E C 1.984 178.590 176.600 0.010 0.000 0.997 119 E CA 1.161 57.565 56.400 0.008 0.000 0.810 119 E CB -0.044 29.662 29.700 0.010 0.000 0.738 119 E HN 0.348 nan 8.360 nan 0.000 0.467 120 R N -1.131 119.375 120.500 0.011 0.000 2.310 120 R HA 0.168 4.710 4.340 0.335 0.000 0.202 120 R C 0.629 176.936 176.300 0.011 0.000 0.933 120 R CA 0.548 56.655 56.100 0.013 0.000 1.054 120 R CB 0.459 30.768 30.300 0.015 0.000 0.985 120 R HN 0.202 nan 8.270 nan 0.000 0.489 121 G N 2.058 110.863 108.800 0.009 0.000 2.204 121 G HA2 -0.301 3.860 3.960 0.335 0.000 0.244 121 G HA3 -0.301 3.860 3.960 0.335 0.000 0.244 121 G C -0.083 174.820 174.900 0.006 0.000 1.062 121 G CA 0.153 45.257 45.100 0.008 0.000 0.798 121 G HN 0.470 nan 8.290 nan 0.000 0.496 122 E N -1.263 118.940 120.200 0.004 0.000 2.103 122 E HA -0.300 4.251 4.350 0.335 0.000 0.186 122 E C 1.705 178.305 176.600 -0.001 0.000 1.392 122 E CA 1.192 57.593 56.400 0.001 0.000 0.691 122 E CB -0.431 29.269 29.700 0.001 0.000 1.068 122 E HN 0.725 nan 8.360 nan 0.000 0.328 123 K N -0.190 120.210 120.400 -0.000 0.000 2.097 123 K HA 0.050 4.572 4.320 0.335 0.000 0.205 123 K C 0.876 177.467 176.600 -0.015 0.000 1.050 123 K CA 1.062 57.347 56.287 -0.003 0.000 0.938 123 K CB 0.215 32.716 32.500 0.001 0.000 0.718 123 K HN 0.326 nan 8.250 nan 0.000 0.442 124 I N 1.455 122.014 120.570 -0.018 0.000 2.437 124 I HA 0.213 4.584 4.170 0.335 0.000 0.298 124 I C -2.379 173.727 176.117 -0.018 0.000 0.984 124 I CA -2.965 58.318 61.300 -0.029 0.000 1.214 124 I CB 1.614 39.593 38.000 -0.035 0.000 1.365 124 I HN -0.203 nan 8.210 nan 0.000 0.469 125 P HA 0.126 nan 4.420 nan 0.000 0.271 125 P C -0.057 177.238 177.300 -0.008 0.000 1.216 125 P CA -0.178 62.917 63.100 -0.009 0.000 0.776 125 P CB 0.518 32.215 31.700 -0.005 0.000 0.881 126 N N 1.986 120.683 118.700 -0.005 0.000 2.104 126 N HA -0.178 4.763 4.740 0.335 0.000 0.190 126 N C 1.349 176.857 175.510 -0.003 0.000 1.024 126 N CA 1.323 54.370 53.050 -0.006 0.000 0.853 126 N CB -0.367 38.115 38.487 -0.008 0.000 1.008 126 N HN 0.505 nan 8.380 nan 0.000 0.424 127 E N 0.519 120.719 120.200 0.000 0.000 2.153 127 E HA -0.073 4.478 4.350 0.335 0.000 0.194 127 E C 1.921 178.526 176.600 0.008 0.000 0.988 127 E CA 0.449 56.852 56.400 0.005 0.000 0.811 127 E CB 0.027 29.732 29.700 0.007 0.000 0.746 127 E HN 0.152 nan 8.360 nan 0.000 0.466 128 V N 1.106 121.020 119.914 0.000 0.000 2.591 128 V HA -0.158 4.163 4.120 0.335 0.000 0.249 128 V C 2.261 178.356 176.094 0.002 0.000 1.053 128 V CA 0.920 63.216 62.300 -0.007 0.000 1.068 128 V CB -0.252 31.555 31.823 -0.027 0.000 0.689 128 V HN 0.209 nan 8.190 nan 0.000 0.462 129 I N 0.527 121.103 120.570 0.009 0.000 2.439 129 I HA -0.190 4.181 4.170 0.335 0.000 0.251 129 I C 2.520 178.684 176.117 0.077 0.000 1.139 129 I CA 1.421 62.742 61.300 0.035 0.000 1.438 129 I CB -0.325 37.689 38.000 0.023 0.000 1.085 129 I HN 0.310 nan 8.210 nan 0.000 0.427 130 K N 1.851 122.279 120.400 0.046 0.000 2.057 130 K HA -0.218 4.303 4.320 0.335 0.000 0.206 130 K C 2.050 178.717 176.600 0.113 0.000 1.050 130 K CA 1.645 57.965 56.287 0.055 0.000 0.935 130 K CB -0.138 32.368 32.500 0.011 0.000 0.715 130 K HN -0.123 nan 8.250 nan 0.000 0.439 131 K N 0.557 121.007 120.400 0.084 0.000 2.057 131 K HA 0.051 4.572 4.320 0.335 0.000 0.206 131 K C 1.981 178.667 176.600 0.143 0.000 1.050 131 K CA 1.910 58.254 56.287 0.096 0.000 0.935 131 K CB -0.244 32.288 32.500 0.053 0.000 0.715 131 K HN 0.265 nan 8.250 nan 0.000 0.439 132 M N -1.100 118.572 119.600 0.121 0.000 2.108 132 M HA -0.252 4.429 4.480 0.335 0.000 0.257 132 M C 1.962 178.464 176.300 0.337 0.000 1.071 132 M CA 2.012 57.428 55.300 0.193 0.000 1.093 132 M CB -0.529 32.116 32.600 0.075 0.000 1.345 132 M HN 0.208 nan 8.290 nan 0.000 0.403 133 Y N 1.006 121.393 120.300 0.143 0.000 2.200 133 Y HA -0.206 4.546 4.550 0.337 0.000 0.290 133 Y C 2.179 178.174 175.900 0.158 0.000 1.137 133 Y CA 1.752 59.938 58.100 0.142 0.000 1.163 133 Y CB -0.024 38.483 38.460 0.079 0.000 0.988 133 Y HN 0.238 nan 8.280 nan 0.000 0.518 134 E N -0.108 120.309 120.200 0.362 0.000 2.085 134 E HA -0.224 4.327 4.350 0.335 0.000 0.194 134 E C 1.711 178.401 176.600 0.150 0.000 0.994 134 E CA 1.462 58.006 56.400 0.240 0.000 0.801 134 E CB -0.089 29.716 29.700 0.176 0.000 0.743 134 E HN 0.227 nan 8.360 nan 0.000 0.453 135 K N 0.033 120.541 120.400 0.180 0.000 2.426 135 K HA 0.073 4.594 4.320 0.335 0.000 0.193 135 K C 0.105 176.772 176.600 0.112 0.000 1.028 135 K CA -0.117 56.267 56.287 0.161 0.000 1.047 135 K CB -0.133 32.508 32.500 0.235 0.000 0.821 135 K HN 0.002 nan 8.250 nan 0.000 0.513 136 F N 2.456 122.345 119.950 -0.101 0.000 2.543 136 F HA 0.074 4.794 4.527 0.322 0.000 0.375 136 F C -0.200 175.377 175.800 -0.371 0.000 1.075 136 F CA -0.921 56.820 58.000 -0.431 0.000 1.225 136 F CB 0.319 39.078 39.000 -0.403 0.000 1.099 136 F HN -0.022 nan 8.300 nan 0.000 0.561 137 D N 6.668 126.487 120.400 -0.969 0.000 2.339 137 D HA 0.066 4.907 4.640 0.335 0.000 0.241 137 D C -0.092 175.381 176.300 -1.377 0.000 1.183 137 D CA -0.014 53.471 54.000 -0.858 0.000 0.859 137 D CB 0.573 41.055 40.800 -0.531 0.000 1.067 137 D HN 0.613 nan 8.370 nan 0.000 0.484 138 E N 2.870 122.415 120.200 -1.092 0.000 2.414 138 E HA 0.082 4.633 4.350 0.335 0.000 0.263 138 E C -2.044 174.111 176.600 -0.741 0.000 1.000 138 E CA -1.296 54.479 56.400 -1.041 0.000 0.914 138 E CB 0.327 29.746 29.700 -0.469 0.000 0.948 138 E HN 0.144 nan 8.360 nan 0.000 0.444 139 P HA -0.017 nan 4.420 nan 0.000 0.266 139 P C 0.481 177.612 177.300 -0.281 0.000 1.195 139 P CA 0.567 63.429 63.100 -0.397 0.000 0.768 139 P CB 0.526 32.063 31.700 -0.271 0.000 0.838 140 G N 2.591 111.238 108.800 -0.255 0.000 2.141 140 G HA2 -0.261 3.900 3.960 0.335 0.000 0.231 140 G HA3 -0.261 3.900 3.960 0.335 0.000 0.231 140 G C 0.773 175.520 174.900 -0.255 0.000 0.984 140 G CA 0.423 45.391 45.100 -0.221 0.000 0.660 140 G HN 0.680 nan 8.290 nan 0.000 0.525 141 K N -0.248 119.968 120.400 -0.307 0.000 2.418 141 K HA 0.325 4.846 4.320 0.335 0.000 0.195 141 K C 1.800 178.202 176.600 -0.331 0.000 1.035 141 K CA 1.212 57.326 56.287 -0.289 0.000 1.003 141 K CB 0.046 32.365 32.500 -0.300 0.000 0.793 141 K HN 0.332 nan 8.250 nan 0.000 0.494 142 K N -0.784 119.343 120.400 -0.456 0.000 2.585 142 K HA 0.144 4.665 4.320 0.335 0.000 0.198 142 K C -0.642 175.449 176.600 -0.849 0.000 1.403 142 K CA -0.051 55.831 56.287 -0.674 0.000 1.021 142 K CB 0.601 32.557 32.500 -0.907 0.000 1.558 142 K HN -0.049 nan 8.250 nan 0.000 0.524 143 Y N 1.553 121.560 120.300 -0.487 0.000 2.352 143 Y HA 0.262 5.010 4.550 0.330 0.000 0.339 143 Y C 0.883 176.430 175.900 -0.589 0.000 0.992 143 Y CA -0.921 56.758 58.100 -0.702 0.000 1.100 143 Y CB 1.458 39.028 38.460 -1.483 0.000 1.192 143 Y HN -0.204 nan 8.280 nan 0.000 0.458 144 K N 2.478 122.763 120.400 -0.193 0.000 2.152 144 K HA -0.155 4.366 4.320 0.335 0.000 0.206 144 K C 1.550 178.164 176.600 0.024 0.000 1.048 144 K CA 1.868 58.118 56.287 -0.062 0.000 0.933 144 K CB -0.119 32.405 32.500 0.039 0.000 0.721 144 K HN 0.883 nan 8.250 nan 0.000 0.447 145 W N -0.282 121.121 121.300 0.172 0.000 2.800 145 W HA 0.047 4.900 4.660 0.321 0.000 0.249 145 W C 0.368 177.023 176.519 0.226 0.000 1.294 145 W CA 0.333 57.799 57.345 0.201 0.000 1.402 145 W CB -0.268 29.301 29.460 0.181 0.000 1.126 145 W HN 0.022 nan 8.180 nan 0.000 0.652 146 D N 1.121 121.497 120.400 -0.040 0.000 2.349 146 D HA -0.023 4.818 4.640 0.335 0.000 0.214 146 D C 0.253 176.570 176.300 0.029 0.000 1.063 146 D CA 0.182 54.176 54.000 -0.010 0.000 0.847 146 D CB 0.123 40.640 40.800 -0.472 0.000 0.933 146 D HN 0.090 nan 8.370 nan 0.000 0.513 147 E N 1.563 121.784 120.200 0.036 0.000 2.316 147 E HA 0.195 4.746 4.350 0.335 0.000 0.275 147 E C -2.203 174.461 176.600 0.107 0.000 1.029 147 E CA -1.690 54.726 56.400 0.028 0.000 0.871 147 E CB 0.512 30.215 29.700 0.005 0.000 1.022 147 E HN 0.199 nan 8.360 nan 0.000 0.418 148 P HA -0.067 nan 4.420 nan 0.000 0.268 148 P C -0.094 177.307 177.300 0.169 0.000 1.205 148 P CA -0.033 63.165 63.100 0.164 0.000 0.771 148 P CB 0.319 32.118 31.700 0.166 0.000 0.858 149 F N 3.246 123.220 119.950 0.040 0.000 2.206 149 F HA 0.101 4.729 4.527 0.167 0.000 0.298 149 F C 0.065 175.879 175.800 0.022 0.000 1.090 149 F CA 1.427 59.431 58.000 0.007 0.000 1.323 149 F CB 0.287 39.282 39.000 -0.008 0.000 1.028 149 F HN 0.070 nan 8.300 nan 0.000 0.492 150 L N 1.226 122.446 121.223 -0.005 0.000 2.455 150 L HA 0.417 4.958 4.340 0.335 0.000 0.264 150 L C -0.751 176.109 176.870 -0.015 0.000 0.968 150 L CA -1.083 53.694 54.840 -0.105 0.000 0.827 150 L CB 1.875 43.906 42.059 -0.046 0.000 1.317 150 L HN -0.154 nan 8.230 nan 0.000 0.407 151 I N 4.248 124.780 120.570 -0.063 0.000 2.378 151 I HA 0.495 4.866 4.170 0.335 0.000 0.291 151 I C -0.478 175.539 176.117 -0.165 0.000 0.992 151 I CA -0.457 60.788 61.300 -0.092 0.000 1.154 151 I CB 1.942 39.905 38.000 -0.061 0.000 1.315 151 I HN 0.381 nan 8.210 nan 0.000 0.448 152 I N 5.014 125.441 120.570 -0.238 0.000 2.436 152 I HA 0.211 4.582 4.170 0.335 0.000 0.289 152 I C -0.582 175.398 176.117 -0.227 0.000 1.010 152 I CA -0.563 60.609 61.300 -0.213 0.000 1.098 152 I CB 2.099 39.952 38.000 -0.245 0.000 1.266 152 I HN 0.499 nan 8.210 nan 0.000 0.434 153 D N 4.797 125.102 120.400 -0.158 0.000 2.339 153 D HA 0.075 4.916 4.640 0.335 0.000 0.241 153 D C 1.056 177.306 176.300 -0.083 0.000 1.183 153 D CA -0.207 53.717 54.000 -0.128 0.000 0.859 153 D CB 1.294 42.039 40.800 -0.092 0.000 1.067 153 D HN 0.634 nan 8.370 nan 0.000 0.484 154 T N -0.308 114.202 114.554 -0.073 0.000 3.252 154 T HA -0.051 4.500 4.350 0.335 0.000 0.250 154 T C 1.368 176.072 174.700 0.007 0.000 1.123 154 T CA 0.603 62.692 62.100 -0.018 0.000 1.006 154 T CB -0.362 68.505 68.868 -0.002 0.000 0.992 154 T HN 0.373 nan 8.240 nan 0.000 0.547 155 T N -1.939 112.611 114.554 -0.007 0.000 3.069 155 T HA 0.341 4.892 4.350 0.335 0.000 0.252 155 T C 0.485 175.187 174.700 0.004 0.000 1.053 155 T CA -0.472 61.631 62.100 0.004 0.000 0.964 155 T CB 0.051 68.919 68.868 0.000 0.000 1.005 155 T HN 0.345 nan 8.240 nan 0.000 0.532 156 K N 1.239 121.636 120.400 -0.005 0.000 2.258 156 K HA 0.469 4.990 4.320 0.335 0.000 0.236 156 K C -0.944 175.659 176.600 0.004 0.000 1.008 156 K CA -0.985 55.299 56.287 -0.005 0.000 0.869 156 K CB 0.949 33.437 32.500 -0.021 0.000 1.171 156 K HN 0.014 nan 8.250 nan 0.000 0.447 157 D N 1.623 122.026 120.400 0.005 0.000 2.458 157 D HA 0.082 4.923 4.640 0.335 0.000 0.243 157 D C -0.929 175.366 176.300 -0.007 0.000 1.146 157 D CA -0.069 53.940 54.000 0.015 0.000 0.877 157 D CB 0.318 41.126 40.800 0.013 0.000 1.176 157 D HN 0.351 nan 8.370 nan 0.000 0.461 158 I N 1.382 121.951 120.570 -0.002 0.000 2.378 158 I HA 0.365 4.736 4.170 0.335 0.000 0.291 158 I C -0.988 175.022 176.117 -0.179 0.000 0.992 158 I CA -0.646 60.580 61.300 -0.123 0.000 1.154 158 I CB 1.838 39.730 38.000 -0.179 0.000 1.315 158 I HN 0.108 nan 8.210 nan 0.000 0.448 159 D N 6.193 126.484 120.400 -0.182 0.000 2.500 159 D HA 0.188 5.029 4.640 0.335 0.000 0.219 159 D C 0.566 176.797 176.300 -0.115 0.000 1.137 159 D CA -0.217 53.737 54.000 -0.077 0.000 0.946 159 D CB 0.079 40.859 40.800 -0.034 0.000 1.022 159 D HN 0.568 nan 8.370 nan 0.000 0.518 160 F N 2.038 121.995 119.950 0.013 0.000 2.202 160 F HA -0.145 4.584 4.527 0.337 0.000 0.301 160 F C 2.060 177.861 175.800 0.001 0.000 1.082 160 F CA 0.791 58.781 58.000 -0.016 0.000 1.313 160 F CB -0.302 38.655 39.000 -0.073 0.000 1.024 160 F HN 0.319 nan 8.300 nan 0.000 0.495 161 N N -0.014 118.774 118.700 0.148 0.000 2.142 161 N HA -0.185 4.756 4.740 0.335 0.000 0.186 161 N C 1.895 177.450 175.510 0.075 0.000 1.023 161 N CA 1.262 54.369 53.050 0.095 0.000 0.852 161 N CB -0.265 38.262 38.487 0.067 0.000 0.998 161 N HN 0.338 nan 8.380 nan 0.000 0.424 162 E N 0.337 120.568 120.200 0.052 0.000 2.058 162 E HA -0.169 4.382 4.350 0.335 0.000 0.194 162 E C 1.786 178.425 176.600 0.065 0.000 0.997 162 E CA 1.047 57.472 56.400 0.041 0.000 0.801 162 E CB -0.091 29.614 29.700 0.009 0.000 0.746 162 E HN 0.357 nan 8.360 nan 0.000 0.450 163 I N 0.866 121.472 120.570 0.060 0.000 2.252 163 I HA -0.243 4.128 4.170 0.335 0.000 0.245 163 I C 2.625 178.855 176.117 0.188 0.000 1.102 163 I CA 0.920 62.291 61.300 0.118 0.000 1.385 163 I CB -0.359 37.692 38.000 0.086 0.000 1.064 163 I HN 0.176 nan 8.210 nan 0.000 0.414 164 A N 0.894 123.810 122.820 0.160 0.000 1.892 164 A HA -0.300 4.221 4.320 0.335 0.000 0.218 164 A C 2.416 180.096 177.584 0.159 0.000 1.188 164 A CA 2.157 54.287 52.037 0.155 0.000 0.631 164 A CB -0.652 18.405 19.000 0.094 0.000 0.822 164 A HN 0.364 nan 8.150 nan 0.000 0.447 165 K N -0.126 120.348 120.400 0.124 0.000 2.032 165 K HA -0.204 4.317 4.320 0.335 0.000 0.209 165 K C 2.016 178.709 176.600 0.155 0.000 1.048 165 K CA 1.838 58.194 56.287 0.114 0.000 0.927 165 K CB -0.214 32.334 32.500 0.081 0.000 0.712 165 K HN 0.484 nan 8.250 nan 0.000 0.441 166 K N 0.459 120.971 120.400 0.188 0.000 2.097 166 K HA -0.087 4.435 4.320 0.335 0.000 0.205 166 K C 2.252 179.059 176.600 0.344 0.000 1.050 166 K CA 1.091 57.538 56.287 0.265 0.000 0.938 166 K CB -0.082 32.580 32.500 0.271 0.000 0.718 166 K HN 0.193 nan 8.250 nan 0.000 0.442 167 L N 0.831 122.259 121.223 0.342 0.000 2.109 167 L HA -0.140 4.401 4.340 0.335 0.000 0.207 167 L C 2.458 179.498 176.870 0.284 0.000 1.086 167 L CA 0.604 55.604 54.840 0.267 0.000 0.760 167 L CB -0.414 41.883 42.059 0.396 0.000 0.910 167 L HN 0.218 nan 8.230 nan 0.000 0.437 168 I N -1.806 118.976 120.570 0.353 0.000 2.546 168 I HA -0.168 4.203 4.170 0.335 0.000 0.255 168 I C 2.079 178.313 176.117 0.195 0.000 1.163 168 I CA 1.398 62.917 61.300 0.364 0.000 1.457 168 I CB -0.363 37.791 38.000 0.258 0.000 1.092 168 I HN 0.174 nan 8.210 nan 0.000 0.434 169 E N 1.242 121.530 120.200 0.147 0.000 2.047 169 E HA -0.254 4.297 4.350 0.335 0.000 0.191 169 E C 2.067 178.691 176.600 0.041 0.000 0.987 169 E CA 1.311 57.769 56.400 0.096 0.000 0.799 169 E CB -0.214 29.549 29.700 0.106 0.000 0.752 169 E HN 0.556 nan 8.360 nan 0.000 0.449 170 K N 1.007 121.406 120.400 -0.001 0.000 2.103 170 K HA -0.185 4.337 4.320 0.335 0.000 0.207 170 K C 2.309 178.799 176.600 -0.183 0.000 1.048 170 K CA 1.621 57.810 56.287 -0.164 0.000 0.930 170 K CB -0.103 32.099 32.500 -0.496 0.000 0.716 170 K HN 0.081 nan 8.250 nan 0.000 0.444 171 S N 0.503 116.127 115.700 -0.127 0.000 2.399 171 S HA -0.150 4.521 4.470 0.335 0.000 0.231 171 S C 1.562 176.123 174.600 -0.065 0.000 1.022 171 S CA 1.238 59.348 58.200 -0.150 0.000 0.983 171 S CB -0.177 62.998 63.200 -0.043 0.000 0.803 171 S HN 0.318 nan 8.310 nan 0.000 0.480 172 K N 1.502 121.898 120.400 -0.007 0.000 2.486 172 K HA 0.153 4.674 4.320 0.335 0.000 0.194 172 K C 0.524 177.111 176.600 -0.021 0.000 1.033 172 K CA 0.385 56.675 56.287 0.004 0.000 1.004 172 K CB 0.056 32.574 32.500 0.030 0.000 0.798 172 K HN 0.650 nan 8.250 nan 0.000 0.495 173 E N 0.811 120.978 120.200 -0.055 0.000 2.371 173 E HA 0.101 4.652 4.350 0.335 0.000 0.257 173 E C -0.159 176.399 176.600 -0.070 0.000 1.134 173 E CA -0.566 55.797 56.400 -0.063 0.000 0.919 173 E CB 0.892 30.539 29.700 -0.088 0.000 1.025 173 E HN -0.066 nan 8.360 nan 0.000 0.438 174 I N 2.755 123.292 120.570 -0.054 0.000 2.441 174 I HA 0.131 4.502 4.170 0.335 0.000 0.287 174 I C -2.020 174.048 176.117 -0.081 0.000 1.049 174 I CA -2.537 58.738 61.300 -0.041 0.000 1.381 174 I CB -0.114 37.877 38.000 -0.014 0.000 1.409 174 I HN 0.171 nan 8.210 nan 0.000 0.523 175 P HA 0.226 nan 4.420 nan 0.000 0.271 175 P C 0.162 177.413 177.300 -0.082 0.000 1.216 175 P CA -0.126 62.867 63.100 -0.179 0.000 0.771 175 P CB 1.129 32.832 31.700 0.005 0.000 0.864 176 K N 1.666 121.941 120.400 -0.208 0.000 2.403 176 K HA 0.214 4.735 4.320 0.335 0.000 0.199 176 K C -0.144 176.580 176.600 0.206 0.000 1.199 176 K CA -0.006 56.295 56.287 0.024 0.000 0.924 176 K CB 0.077 32.577 32.500 -0.001 0.000 1.137 176 K HN 0.361 nan 8.250 nan 0.000 0.510 190 I N 0.515 121.067 120.570 -0.030 0.000 2.315 190 I HA -0.156 4.215 4.170 0.335 0.000 0.248 190 I C 1.717 177.803 176.117 -0.052 0.000 1.117 190 I CA 0.851 62.131 61.300 -0.034 0.000 1.404 190 I CB -0.122 37.866 38.000 -0.020 0.000 1.071 190 I HN 0.545 nan 8.210 nan 0.000 0.419 191 S N 0.429 116.100 115.700 -0.048 0.000 2.382 191 S HA -0.182 4.489 4.470 0.335 0.000 0.228 191 S C 1.510 176.050 174.600 -0.100 0.000 1.027 191 S CA 1.341 59.511 58.200 -0.051 0.000 0.991 191 S CB -0.175 63.012 63.200 -0.022 0.000 0.823 191 S HN 0.406 nan 8.310 nan 0.000 0.469 192 D N 0.901 121.194 120.400 -0.179 0.000 2.123 192 D HA -0.043 4.798 4.640 0.335 0.000 0.200 192 D C 1.915 177.953 176.300 -0.438 0.000 0.976 192 D CA 0.866 54.578 54.000 -0.480 0.000 0.831 192 D CB -0.235 40.210 40.800 -0.592 0.000 0.974 192 D HN 0.336 nan 8.370 nan 0.000 0.469 193 K N 0.543 120.808 120.400 -0.225 0.000 2.032 193 K HA -0.126 4.395 4.320 0.335 0.000 0.209 193 K C 2.171 178.729 176.600 -0.070 0.000 1.048 193 K CA 1.028 57.245 56.287 -0.117 0.000 0.927 193 K CB -0.205 32.263 32.500 -0.052 0.000 0.712 193 K HN 0.073 nan 8.250 nan 0.000 0.441 194 I N 0.870 121.403 120.570 -0.063 0.000 2.252 194 I HA -0.249 4.122 4.170 0.335 0.000 0.245 194 I C 2.069 178.154 176.117 -0.053 0.000 1.102 194 I CA 1.536 62.813 61.300 -0.038 0.000 1.385 194 I CB -0.282 37.698 38.000 -0.033 0.000 1.064 194 I HN 0.337 nan 8.210 nan 0.000 0.414 195 D N 0.899 121.269 120.400 -0.050 0.000 2.097 195 D HA -0.263 4.578 4.640 0.335 0.000 0.195 195 D C 2.237 178.559 176.300 0.037 0.000 0.989 195 D CA 1.432 55.438 54.000 0.010 0.000 0.827 195 D CB 0.027 40.892 40.800 0.110 0.000 0.966 195 D HN 0.139 nan 8.370 nan 0.000 0.456 196 K N 0.002 120.423 120.400 0.036 0.000 2.031 196 K HA -0.136 4.386 4.320 0.335 0.000 0.205 196 K C 1.728 178.357 176.600 0.047 0.000 1.049 196 K CA 1.082 57.431 56.287 0.103 0.000 0.939 196 K CB 0.085 32.660 32.500 0.124 0.000 0.717 196 K HN 0.017 nan 8.250 nan 0.000 0.438 197 E N 0.472 120.701 120.200 0.048 0.000 2.158 197 E HA -0.101 4.450 4.350 0.335 0.000 0.191 197 E C 2.118 178.757 176.600 0.066 0.000 0.982 197 E CA 1.703 58.171 56.400 0.113 0.000 0.823 197 E CB -0.468 29.324 29.700 0.154 0.000 0.766 197 E HN 0.607 nan 8.360 nan 0.000 0.468 198 T N -0.489 114.018 114.554 -0.079 0.000 2.833 198 T HA -0.145 4.406 4.350 0.335 0.000 0.269 198 T C 2.027 176.654 174.700 -0.121 0.000 1.054 198 T CA 1.231 63.161 62.100 -0.283 0.000 1.135 198 T CB -0.080 68.323 68.868 -0.774 0.000 0.869 198 T HN 0.089 nan 8.240 nan 0.000 0.466 199 R N 1.258 121.706 120.500 -0.088 0.000 2.066 199 R HA -0.069 4.472 4.340 0.335 0.000 0.232 199 R C 2.503 178.757 176.300 -0.077 0.000 1.131 199 R CA 1.572 57.631 56.100 -0.068 0.000 0.955 199 R CB -0.258 29.987 30.300 -0.092 0.000 0.851 199 R HN 0.304 nan 8.270 nan 0.000 0.432 200 K N 0.991 121.321 120.400 -0.115 0.000 2.057 200 K HA -0.086 4.435 4.320 0.335 0.000 0.207 200 K C 1.833 178.262 176.600 -0.285 0.000 1.049 200 K CA 1.636 57.736 56.287 -0.311 0.000 0.931 200 K CB -0.342 31.887 32.500 -0.450 0.000 0.714 200 K HN 0.309 nan 8.250 nan 0.000 0.440 201 I N -0.333 120.256 120.570 0.032 0.000 2.179 201 I HA -0.261 4.110 4.170 0.335 0.000 0.242 201 I C 2.075 178.307 176.117 0.192 0.000 1.088 201 I CA 0.859 62.304 61.300 0.243 0.000 1.357 201 I CB -0.255 37.976 38.000 0.385 0.000 1.051 201 I HN -0.071 nan 8.210 nan 0.000 0.409 202 V N 0.488 120.501 119.914 0.164 0.000 2.278 202 V HA -0.355 3.966 4.120 0.335 0.000 0.251 202 V C 2.539 178.677 176.094 0.072 0.000 1.062 202 V CA 2.490 64.848 62.300 0.097 0.000 1.038 202 V CB -0.615 31.273 31.823 0.108 0.000 0.646 202 V HN 0.431 nan 8.190 nan 0.000 0.447 203 S N -1.053 114.648 115.700 0.002 0.000 2.368 203 S HA -0.177 4.494 4.470 0.335 0.000 0.224 203 S C 1.935 176.528 174.600 -0.011 0.000 1.029 203 S CA 1.150 59.330 58.200 -0.034 0.000 0.988 203 S CB -0.311 62.822 63.200 -0.110 0.000 0.838 203 S HN 0.583 nan 8.310 nan 0.000 0.462 204 E N 0.773 120.961 120.200 -0.021 0.000 2.038 204 E HA -0.140 4.411 4.350 0.335 0.000 0.195 204 E C 1.834 178.495 176.600 0.102 0.000 1.000 204 E CA 1.281 57.706 56.400 0.043 0.000 0.803 204 E CB -0.507 29.272 29.700 0.131 0.000 0.750 204 E HN 0.650 nan 8.360 nan 0.000 0.448 205 Y N 0.887 121.189 120.300 0.003 0.000 2.081 205 Y HA -0.237 4.513 4.550 0.334 0.000 0.280 205 Y C 2.529 178.423 175.900 -0.010 0.000 1.163 205 Y CA 1.281 59.377 58.100 -0.006 0.000 1.135 205 Y CB -0.299 38.140 38.460 -0.035 0.000 0.970 205 Y HN 0.015 nan 8.280 nan 0.000 0.498 206 I N -0.331 120.329 120.570 0.150 0.000 2.163 206 I HA -0.345 4.026 4.170 0.335 0.000 0.243 206 I C 2.226 178.365 176.117 0.037 0.000 1.085 206 I CA 1.297 62.642 61.300 0.075 0.000 1.347 206 I CB -0.311 37.718 38.000 0.048 0.000 1.044 206 I HN 0.144 nan 8.210 nan 0.000 0.408 207 K N 0.116 120.531 120.400 0.024 0.000 2.103 207 K HA -0.054 4.467 4.320 0.335 0.000 0.204 207 K C 2.293 178.893 176.600 -0.001 0.000 1.052 207 K CA 1.120 57.412 56.287 0.008 0.000 0.945 207 K CB -0.660 31.841 32.500 0.002 0.000 0.722 207 K HN 0.168 nan 8.250 nan 0.000 0.443 208 S N 1.314 117.006 115.700 -0.015 0.000 2.348 208 S HA -0.109 4.562 4.470 0.335 0.000 0.221 208 S C 1.437 176.009 174.600 -0.047 0.000 1.033 208 S CA 1.306 59.479 58.200 -0.045 0.000 1.010 208 S CB 0.070 63.208 63.200 -0.104 0.000 0.891 208 S HN 0.250 nan 8.310 nan 0.000 0.442 209 K N 0.943 121.316 120.400 -0.044 0.000 2.404 209 K HA 0.128 4.649 4.320 0.335 0.000 0.194 209 K C -0.376 176.224 176.600 -0.000 0.000 1.023 209 K CA 0.042 56.313 56.287 -0.026 0.000 1.094 209 K CB 0.027 32.517 32.500 -0.016 0.000 0.841 209 K HN 0.400 nan 8.250 nan 0.000 0.523 210 K N 1.791 122.193 120.400 0.004 0.000 4.418 210 K HA -0.173 4.348 4.320 0.335 0.000 0.285 210 K C -0.527 176.084 176.600 0.017 0.000 0.874 210 K CA 0.383 56.676 56.287 0.009 0.000 0.844 210 K CB -1.767 30.735 32.500 0.005 0.000 1.691 210 K HN 0.250 nan 8.250 nan 0.000 0.433 211 L N 2.304 123.543 121.223 0.027 0.000 2.326 211 L HA 0.139 4.680 4.340 0.335 0.000 0.278 211 L C 1.227 178.114 176.870 0.029 0.000 1.092 211 L CA -0.807 54.054 54.840 0.035 0.000 0.810 211 L CB 0.436 42.525 42.059 0.049 0.000 1.153 211 L HN 0.416 nan 8.230 nan 0.000 0.439 212 D N 2.410 122.827 120.400 0.029 0.000 2.354 212 D HA -0.068 4.773 4.640 0.335 0.000 0.238 212 D C 0.947 177.262 176.300 0.025 0.000 1.250 212 D CA -0.348 53.666 54.000 0.024 0.000 0.911 212 D CB 0.708 41.522 40.800 0.022 0.000 1.163 212 D HN 0.620 nan 8.370 nan 0.000 0.456 213 K N 0.328 120.740 120.400 0.020 0.000 2.063 213 K HA -0.231 4.290 4.320 0.335 0.000 0.208 213 K C 1.056 177.670 176.600 0.023 0.000 1.048 213 K CA 1.539 57.837 56.287 0.018 0.000 0.928 213 K CB -0.205 32.303 32.500 0.014 0.000 0.713 213 K HN 0.337 nan 8.250 nan 0.000 0.442 214 D N 0.935 121.352 120.400 0.027 0.000 2.097 214 D HA -0.123 4.718 4.640 0.335 0.000 0.195 214 D C 1.926 178.253 176.300 0.046 0.000 0.989 214 D CA 0.999 55.020 54.000 0.034 0.000 0.827 214 D CB 0.010 40.831 40.800 0.035 0.000 0.966 214 D HN 0.209 nan 8.370 nan 0.000 0.456 215 K N 0.876 121.308 120.400 0.054 0.000 2.057 215 K HA -0.079 4.442 4.320 0.335 0.000 0.207 215 K C 2.387 179.016 176.600 0.048 0.000 1.049 215 K CA 0.313 56.645 56.287 0.075 0.000 0.931 215 K CB -0.494 32.053 32.500 0.077 0.000 0.714 215 K HN 0.273 nan 8.250 nan 0.000 0.440 216 I N 1.092 121.683 120.570 0.035 0.000 2.151 216 I HA -0.344 4.028 4.170 0.335 0.000 0.243 216 I C 2.468 178.591 176.117 0.010 0.000 1.080 216 I CA 1.370 62.683 61.300 0.021 0.000 1.339 216 I CB -0.303 37.709 38.000 0.019 0.000 1.039 216 I HN 0.099 nan 8.210 nan 0.000 0.409 217 K N 1.287 121.696 120.400 0.015 0.000 2.026 217 K HA -0.214 4.307 4.320 0.335 0.000 0.208 217 K C 1.901 178.500 176.600 -0.001 0.000 1.048 217 K CA 1.627 57.921 56.287 0.012 0.000 0.929 217 K CB -0.115 32.397 32.500 0.019 0.000 0.713 217 K HN 0.084 nan 8.250 nan 0.000 0.439 218 E N 0.026 120.228 120.200 0.003 0.000 2.110 218 E HA -0.102 4.449 4.350 0.335 0.000 0.193 218 E C 2.020 178.525 176.600 -0.158 0.000 0.988 218 E CA 1.134 57.514 56.400 -0.033 0.000 0.804 218 E CB -0.425 29.316 29.700 0.069 0.000 0.745 218 E HN 0.136 nan 8.360 nan 0.000 0.458 219 V N 0.076 119.905 119.914 -0.140 0.000 2.358 219 V HA -0.202 4.119 4.120 0.335 0.000 0.246 219 V C 2.277 178.322 176.094 -0.081 0.000 1.047 219 V CA 1.241 63.433 62.300 -0.180 0.000 1.035 219 V CB -0.374 31.378 31.823 -0.118 0.000 0.658 219 V HN 0.110 nan 8.190 nan 0.000 0.452 220 V N -0.286 119.609 119.914 -0.031 0.000 2.287 220 V HA -0.256 4.065 4.120 0.335 0.000 0.248 220 V C 2.545 178.643 176.094 0.006 0.000 1.053 220 V CA 2.018 64.320 62.300 0.002 0.000 1.027 220 V CB -0.661 31.167 31.823 0.008 0.000 0.646 220 V HN 0.501 nan 8.190 nan 0.000 0.447 221 E N -0.160 120.033 120.200 -0.012 0.000 2.110 221 E HA -0.200 4.352 4.350 0.335 0.000 0.193 221 E C 1.898 178.497 176.600 -0.003 0.000 0.988 221 E CA 0.926 57.325 56.400 -0.002 0.000 0.804 221 E CB -0.576 29.125 29.700 0.000 0.000 0.745 221 E HN 0.422 nan 8.360 nan 0.000 0.458 222 L N 0.950 122.132 121.223 -0.068 0.000 2.012 222 L HA -0.199 4.342 4.340 0.335 0.000 0.210 222 L C 2.375 179.306 176.870 0.103 0.000 1.073 222 L CA 1.981 56.780 54.840 -0.069 0.000 0.748 222 L CB -0.410 41.465 42.059 -0.307 0.000 0.891 222 L HN 0.040 nan 8.230 nan 0.000 0.431 223 R N -0.392 120.191 120.500 0.137 0.000 2.091 223 R HA -0.236 4.305 4.340 0.335 0.000 0.238 223 R C 2.464 178.850 176.300 0.143 0.000 1.136 223 R CA 1.967 58.185 56.100 0.198 0.000 0.959 223 R CB -0.343 30.020 30.300 0.105 0.000 0.856 223 R HN 0.395 nan 8.270 nan 0.000 0.437 224 K N 0.602 121.054 120.400 0.086 0.000 2.032 224 K HA -0.211 4.310 4.320 0.335 0.000 0.209 224 K C 1.732 178.380 176.600 0.080 0.000 1.048 224 K CA 2.223 58.550 56.287 0.066 0.000 0.927 224 K CB -0.053 32.475 32.500 0.047 0.000 0.712 224 K HN 0.361 nan 8.250 nan 0.000 0.441 225 E N -0.417 119.841 120.200 0.098 0.000 2.150 225 E HA -0.179 4.372 4.350 0.335 0.000 0.193 225 E C 1.811 178.487 176.600 0.127 0.000 0.985 225 E CA 1.139 57.594 56.400 0.093 0.000 0.814 225 E CB -0.206 29.549 29.700 0.090 0.000 0.752 225 E HN 0.365 nan 8.360 nan 0.000 0.466 226 F N 1.276 121.242 119.950 0.028 0.000 2.186 226 F HA -0.108 4.620 4.527 0.334 0.000 0.299 226 F C 1.786 177.583 175.800 -0.006 0.000 1.090 226 F CA 1.097 59.120 58.000 0.040 0.000 1.307 226 F CB 0.084 39.156 39.000 0.121 0.000 1.019 226 F HN -0.097 nan 8.300 nan 0.000 0.489 227 L N 0.156 121.377 121.223 -0.002 0.000 2.141 227 L HA -0.172 4.369 4.340 0.335 0.000 0.209 227 L C 2.367 179.167 176.870 -0.116 0.000 1.094 227 L CA 1.214 55.983 54.840 -0.119 0.000 0.763 227 L CB -0.674 41.371 42.059 -0.024 0.000 0.908 227 L HN 0.075 nan 8.230 nan 0.000 0.437 228 K N 0.436 120.803 120.400 -0.055 0.000 2.009 228 K HA -0.199 4.322 4.320 0.335 0.000 0.210 228 K C 2.128 178.679 176.600 -0.082 0.000 1.049 228 K CA 1.518 57.776 56.287 -0.048 0.000 0.929 228 K CB -0.093 32.400 32.500 -0.012 0.000 0.714 228 K HN 0.264 nan 8.250 nan 0.000 0.440 229 K N 0.692 121.028 120.400 -0.107 0.000 1.978 229 K HA -0.195 4.326 4.320 0.335 0.000 0.214 229 K C 2.306 178.789 176.600 -0.194 0.000 1.049 229 K CA 1.814 58.022 56.287 -0.132 0.000 0.939 229 K CB -0.605 31.821 32.500 -0.122 0.000 0.721 229 K HN 0.181 nan 8.250 nan 0.000 0.441 230 I N 1.257 121.617 120.570 -0.351 0.000 2.185 230 I HA -0.320 4.051 4.170 0.335 0.000 0.246 230 I C 1.850 177.857 176.117 -0.185 0.000 1.088 230 I CA 1.787 62.888 61.300 -0.333 0.000 1.347 230 I CB -0.211 37.486 38.000 -0.505 0.000 1.041 230 I HN 0.026 nan 8.210 nan 0.000 0.415 231 K N 0.578 120.888 120.400 -0.149 0.000 2.032 231 K HA -0.120 4.401 4.320 0.335 0.000 0.209 231 K C 1.096 177.655 176.600 -0.069 0.000 1.048 231 K CA 1.233 57.467 56.287 -0.088 0.000 0.927 231 K CB -0.184 32.277 32.500 -0.064 0.000 0.712 231 K HN 0.225 nan 8.250 nan 0.000 0.441 237 D N 1.422 121.824 120.400 0.004 0.000 2.440 237 D HA 0.803 5.644 4.640 0.335 0.000 0.239 237 D C 0.986 177.299 176.300 0.021 0.000 1.084 237 D CA 0.237 54.244 54.000 0.011 0.000 0.843 237 D CB 1.909 42.718 40.800 0.016 0.000 1.097 237 D HN 1.089 nan 8.370 nan 0.000 0.531 238 A N 3.890 126.720 122.820 0.017 0.000 1.927 238 A HA -0.247 4.274 4.320 0.335 0.000 0.220 238 A C 1.627 179.236 177.584 0.041 0.000 1.185 238 A CA 1.821 53.873 52.037 0.024 0.000 0.639 238 A CB -0.382 18.627 19.000 0.015 0.000 0.820 238 A HN 0.656 nan 8.150 nan 0.000 0.451 239 D N -1.406 119.015 120.400 0.035 0.000 2.183 239 D HA -0.069 4.772 4.640 0.335 0.000 0.203 239 D C 2.146 178.480 176.300 0.055 0.000 0.969 239 D CA 0.615 54.639 54.000 0.039 0.000 0.842 239 D CB -0.298 40.516 40.800 0.024 0.000 0.957 239 D HN 0.221 nan 8.370 nan 0.000 0.484 240 R N 0.964 121.496 120.500 0.054 0.000 2.066 240 R HA -0.063 4.478 4.340 0.335 0.000 0.232 240 R C 2.109 178.474 176.300 0.108 0.000 1.131 240 R CA 0.629 56.768 56.100 0.065 0.000 0.955 240 R CB -0.747 29.583 30.300 0.050 0.000 0.851 240 R HN 0.092 nan 8.270 nan 0.000 0.432 241 V N 1.599 121.583 119.914 0.116 0.000 2.332 241 V HA -0.259 4.062 4.120 0.335 0.000 0.248 241 V C 2.454 178.717 176.094 0.281 0.000 1.055 241 V CA 1.741 64.163 62.300 0.203 0.000 1.038 241 V CB -0.403 31.496 31.823 0.127 0.000 0.651 241 V HN 0.266 nan 8.190 nan 0.000 0.450 242 L N -0.500 120.831 121.223 0.181 0.000 2.240 242 L HA -0.092 4.449 4.340 0.335 0.000 0.211 242 L C 2.497 179.467 176.870 0.166 0.000 1.106 242 L CA 1.330 56.282 54.840 0.187 0.000 0.793 242 L CB -0.568 41.569 42.059 0.130 0.000 0.927 242 L HN 0.297 nan 8.230 nan 0.000 0.446 243 K N 0.654 121.125 120.400 0.117 0.000 2.025 243 K HA -0.243 4.278 4.320 0.335 0.000 0.207 243 K C 2.058 178.704 176.600 0.076 0.000 1.049 243 K CA 1.548 57.881 56.287 0.077 0.000 0.933 243 K CB 0.112 32.644 32.500 0.054 0.000 0.714 243 K HN 0.023 nan 8.250 nan 0.000 0.438 244 E N 0.203 120.479 120.200 0.127 0.000 2.110 244 E HA -0.185 4.367 4.350 0.335 0.000 0.193 244 E C 1.628 178.242 176.600 0.023 0.000 0.988 244 E CA 1.132 57.609 56.400 0.129 0.000 0.804 244 E CB -0.340 29.516 29.700 0.259 0.000 0.745 244 E HN 0.350 nan 8.360 nan 0.000 0.458 245 F N 1.347 121.173 119.950 -0.207 0.000 2.095 245 F HA -0.169 4.560 4.527 0.336 0.000 0.298 245 F C 1.813 177.380 175.800 -0.388 0.000 1.104 245 F CA 1.750 59.403 58.000 -0.578 0.000 1.232 245 F CB -0.198 38.461 39.000 -0.569 0.000 0.987 245 F HN -0.058 nan 8.300 nan 0.000 0.475 246 K N -0.074 120.157 120.400 -0.282 0.000 2.032 246 K HA -0.213 4.308 4.320 0.335 0.000 0.209 246 K C 1.806 178.249 176.600 -0.261 0.000 1.048 246 K CA 1.795 57.894 56.287 -0.313 0.000 0.927 246 K CB -0.507 31.980 32.500 -0.022 0.000 0.712 246 K HN 0.232 nan 8.250 nan 0.000 0.441 247 D N 1.001 121.316 120.400 -0.142 0.000 2.133 247 D HA -0.172 4.669 4.640 0.335 0.000 0.195 247 D C 1.861 178.082 176.300 -0.131 0.000 0.997 247 D CA 0.861 54.811 54.000 -0.083 0.000 0.840 247 D CB -0.289 40.493 40.800 -0.029 0.000 0.947 247 D HN 0.015 nan 8.370 nan 0.000 0.452 248 L N 0.781 121.869 121.223 -0.226 0.000 1.989 248 L HA -0.141 4.400 4.340 0.335 0.000 0.211 248 L C 2.232 178.934 176.870 -0.280 0.000 1.071 248 L CA 1.491 56.189 54.840 -0.236 0.000 0.749 248 L CB -0.783 41.084 42.059 -0.321 0.000 0.890 248 L HN 0.041 nan 8.230 nan 0.000 0.431 249 L N -0.590 120.302 121.223 -0.552 0.000 2.046 249 L HA -0.246 4.295 4.340 0.335 0.000 0.208 249 L C 2.243 179.051 176.870 -0.103 0.000 1.077 249 L CA 1.818 56.367 54.840 -0.484 0.000 0.747 249 L CB -0.702 40.728 42.059 -1.048 0.000 0.896 249 L HN 0.471 nan 8.230 nan 0.000 0.432 250 N N -0.707 117.970 118.700 -0.039 0.000 2.025 250 N HA -0.189 4.752 4.740 0.335 0.000 0.194 250 N C 1.914 177.449 175.510 0.041 0.000 1.044 250 N CA 1.531 54.626 53.050 0.074 0.000 0.851 250 N CB -0.140 38.384 38.487 0.061 0.000 1.036 250 N HN 0.139 nan 8.380 nan 0.000 0.422 251 S N -0.144 115.564 115.700 0.013 0.000 2.374 251 S HA -0.174 4.497 4.470 0.335 0.000 0.227 251 S C 0.795 175.414 174.600 0.031 0.000 1.037 251 S CA 1.059 59.269 58.200 0.016 0.000 1.024 251 S CB -0.350 62.858 63.200 0.014 0.000 0.861 251 S HN 0.331 nan 8.310 nan 0.000 0.456 252 Y N 0.000 120.262 120.300 -0.063 0.000 2.660 252 Y HA 0.000 4.752 4.550 0.336 0.000 0.201 252 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 252 Y CB 0.000 38.411 38.460 -0.081 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758