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 3am1_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 0.000 176.313 176.300 0.021 0.000 2.045 3 D CA 0.000 54.048 54.000 0.079 0.000 0.868 3 D CB 0.000 40.895 40.800 0.158 0.000 0.688 4 I N 1.423 121.930 120.570 -0.105 0.000 2.577 4 I HA 0.620 4.795 4.170 0.009 0.000 0.300 4 I C 0.134 175.936 176.117 -0.524 0.000 0.990 4 I CA -0.551 60.544 61.300 -0.340 0.000 1.283 4 I CB 0.960 38.899 38.000 -0.101 0.000 1.411 4 I HN 0.164 nan 8.210 nan 0.000 0.515 5 M N 5.476 124.590 119.600 -0.811 0.000 2.471 5 M HA 0.404 4.889 4.480 0.009 0.000 0.284 5 M C -1.846 174.284 176.300 -0.282 0.000 1.203 5 M CA -0.895 54.106 55.300 -0.497 0.000 0.915 5 M CB 1.966 34.214 32.600 -0.587 0.000 1.734 5 M HN 0.276 nan 8.290 nan 0.000 0.485 6 L N 3.480 124.667 121.223 -0.061 0.000 2.315 6 L HA 0.546 4.891 4.340 0.009 0.000 0.283 6 L C -1.309 175.615 176.870 0.089 0.000 1.089 6 L CA 0.096 54.966 54.840 0.050 0.000 0.833 6 L CB 0.331 42.442 42.059 0.087 0.000 1.170 6 L HN 0.725 nan 8.230 nan 0.000 0.442 7 I N 7.075 127.710 120.570 0.107 0.000 2.306 7 I HA 0.242 4.417 4.170 0.009 0.000 0.288 7 I C -0.140 176.088 176.117 0.186 0.000 1.036 7 I CA -0.148 61.240 61.300 0.146 0.000 1.221 7 I CB 0.658 38.764 38.000 0.176 0.000 1.385 7 I HN 0.519 nan 8.210 nan 0.000 0.472 8 I N 7.523 128.218 120.570 0.209 0.000 2.241 8 I HA 0.171 4.346 4.170 0.009 0.000 0.294 8 I C 0.497 176.749 176.117 0.225 0.000 1.145 8 I CA -0.326 61.092 61.300 0.196 0.000 1.261 8 I CB -0.082 38.025 38.000 0.179 0.000 1.475 8 I HN 0.369 nan 8.210 nan 0.000 0.533 9 L N 4.030 125.395 121.223 0.236 0.000 2.483 9 L HA 0.137 4.482 4.340 0.009 0.000 0.277 9 L C 0.576 177.584 176.870 0.230 0.000 1.248 9 L CA 0.960 55.955 54.840 0.259 0.000 0.825 9 L CB 0.445 42.672 42.059 0.279 0.000 1.096 9 L HN 0.542 nan 8.230 nan 0.000 0.512 10 T N -0.245 114.464 114.554 0.259 0.000 2.830 10 T HA 0.655 5.010 4.350 0.009 0.000 0.322 10 T C -0.728 174.210 174.700 0.396 0.000 1.501 10 T CA 0.209 62.486 62.100 0.294 0.000 1.036 10 T CB 1.764 70.774 68.868 0.238 0.000 1.379 10 T HN 1.200 nan 8.240 nan 0.000 0.493 11 G N 1.526 110.641 108.800 0.526 0.000 2.339 11 G HA2 0.278 4.243 3.960 0.009 0.000 0.381 11 G HA3 0.278 4.243 3.960 0.009 0.000 0.381 11 G C -1.692 173.422 174.900 0.356 0.000 1.400 11 G CA -0.652 44.676 45.100 0.380 0.000 1.002 11 G HN 0.832 nan 8.290 nan 0.000 0.633 12 L N 0.686 122.000 121.223 0.151 0.000 2.468 12 L HA 0.439 4.784 4.340 0.009 0.000 0.254 12 L C -1.792 175.144 176.870 0.110 0.000 1.171 12 L CA -1.777 53.153 54.840 0.150 0.000 0.809 12 L CB 1.216 43.324 42.059 0.083 0.000 1.155 12 L HN 0.287 nan 8.230 nan 0.000 0.473 13 P HA 0.145 nan 4.420 nan 0.000 0.271 13 P C 0.455 177.780 177.300 0.042 0.000 1.216 13 P CA 0.491 63.624 63.100 0.055 0.000 0.771 13 P CB 0.955 32.671 31.700 0.026 0.000 0.864 14 G N 1.446 110.270 108.800 0.040 0.000 2.238 14 G HA2 -0.289 3.676 3.960 0.009 0.000 0.217 14 G HA3 -0.289 3.676 3.960 0.009 0.000 0.217 14 G C 0.992 175.909 174.900 0.030 0.000 0.996 14 G CA 0.192 45.309 45.100 0.029 0.000 0.632 14 G HN 0.494 nan 8.290 nan 0.000 0.503 15 V N 0.986 120.921 119.914 0.035 0.000 2.358 15 V HA 0.399 4.524 4.120 0.009 0.000 0.246 15 V C 1.953 178.062 176.094 0.025 0.000 1.047 15 V CA 3.574 65.884 62.300 0.017 0.000 1.035 15 V CB -0.120 31.709 31.823 0.009 0.000 0.658 15 V HN 2.326 nan 8.190 nan 0.000 0.452 16 G N -0.694 108.142 108.800 0.060 0.000 2.245 16 G HA2 -0.139 3.826 3.960 0.009 0.000 0.116 16 G HA3 -0.139 3.826 3.960 0.009 0.000 0.116 16 G C 0.448 175.444 174.900 0.159 0.000 1.054 16 G CA 0.293 45.450 45.100 0.097 0.000 0.728 16 G HN 0.412 nan 8.290 nan 0.000 0.483 17 K N 0.339 120.832 120.400 0.155 0.000 2.026 17 K HA -0.070 4.256 4.320 0.009 0.000 0.208 17 K C 2.594 179.348 176.600 0.257 0.000 1.048 17 K CA 1.788 58.211 56.287 0.225 0.000 0.929 17 K CB -0.172 32.441 32.500 0.187 0.000 0.713 17 K HN 0.341 nan 8.250 nan 0.000 0.439 18 S N 0.572 116.375 115.700 0.173 0.000 2.345 18 S HA -0.117 4.358 4.470 0.009 0.000 0.220 18 S C 2.109 176.791 174.600 0.138 0.000 1.031 18 S CA 1.762 60.043 58.200 0.135 0.000 0.996 18 S CB -0.458 62.796 63.200 0.091 0.000 0.882 18 S HN 0.332 nan 8.310 nan 0.000 0.445 19 T N 2.018 116.660 114.554 0.147 0.000 2.720 19 T HA -0.108 4.247 4.350 0.009 0.000 0.268 19 T C 1.400 176.222 174.700 0.202 0.000 1.037 19 T CA 1.345 63.527 62.100 0.137 0.000 1.144 19 T CB -0.549 68.404 68.868 0.141 0.000 0.864 19 T HN 0.404 nan 8.240 nan 0.000 0.444 20 F N 2.071 122.109 119.950 0.147 0.000 2.046 20 F HA -0.232 4.300 4.527 0.009 0.000 0.297 20 F C 2.604 178.519 175.800 0.191 0.000 1.123 20 F CA 1.621 59.771 58.000 0.249 0.000 1.199 20 F CB -0.319 38.818 39.000 0.228 0.000 0.972 20 F HN 0.074 nan 8.300 nan 0.000 0.474 21 S N 0.426 116.210 115.700 0.141 0.000 2.368 21 S HA -0.304 4.171 4.470 0.009 0.000 0.226 21 S C 1.729 176.271 174.600 -0.096 0.000 1.044 21 S CA 1.924 60.127 58.200 0.005 0.000 1.062 21 S CB -0.495 62.761 63.200 0.093 0.000 0.931 21 S HN 0.272 nan 8.310 nan 0.000 0.440 22 K N 1.750 122.111 120.400 -0.064 0.000 2.020 22 K HA -0.040 4.285 4.320 0.009 0.000 0.212 22 K C 2.015 178.487 176.600 -0.214 0.000 1.050 22 K CA 1.523 57.747 56.287 -0.106 0.000 0.929 22 K CB -0.331 32.128 32.500 -0.069 0.000 0.714 22 K HN 0.224 nan 8.250 nan 0.000 0.443 23 N N 0.433 118.933 118.700 -0.334 0.000 2.120 23 N HA -0.151 4.594 4.740 0.009 0.000 0.188 23 N C 1.690 176.783 175.510 -0.696 0.000 1.024 23 N CA 0.912 53.568 53.050 -0.657 0.000 0.852 23 N CB -0.348 37.441 38.487 -1.163 0.000 1.003 23 N HN 0.045 nan 8.380 nan 0.000 0.424 24 L N 1.375 122.271 121.223 -0.544 0.000 2.017 24 L HA -0.066 4.279 4.340 0.009 0.000 0.208 24 L C 2.181 178.935 176.870 -0.193 0.000 1.073 24 L CA 1.682 56.350 54.840 -0.287 0.000 0.745 24 L CB -1.073 40.769 42.059 -0.362 0.000 0.894 24 L HN 0.130 nan 8.230 nan 0.000 0.432 25 A N -0.202 122.512 122.820 -0.176 0.000 1.859 25 A HA -0.273 4.052 4.320 0.009 0.000 0.217 25 A C 2.599 180.091 177.584 -0.153 0.000 1.198 25 A CA 3.308 55.268 52.037 -0.129 0.000 0.629 25 A CB -1.311 17.630 19.000 -0.097 0.000 0.830 25 A HN 0.472 nan 8.150 nan 0.000 0.446 26 K N -0.297 119.997 120.400 -0.176 0.000 2.020 26 K HA -0.127 4.198 4.320 0.009 0.000 0.212 26 K C 2.020 178.527 176.600 -0.156 0.000 1.050 26 K CA 1.828 58.017 56.287 -0.163 0.000 0.929 26 K CB -1.070 31.322 32.500 -0.180 0.000 0.714 26 K HN 0.458 nan 8.250 nan 0.000 0.443 27 I N 0.798 121.260 120.570 -0.180 0.000 2.202 27 I HA -0.133 4.042 4.170 0.009 0.000 0.242 27 I C 2.448 178.498 176.117 -0.112 0.000 1.091 27 I CA 1.202 62.429 61.300 -0.122 0.000 1.368 27 I CB -0.612 37.339 38.000 -0.082 0.000 1.058 27 I HN 0.394 nan 8.210 nan 0.000 0.410 28 L N 0.689 121.832 121.223 -0.133 0.000 2.021 28 L HA -0.301 4.044 4.340 0.009 0.000 0.215 28 L C 2.802 179.535 176.870 -0.229 0.000 1.074 28 L CA 2.135 56.855 54.840 -0.200 0.000 0.760 28 L CB -0.570 41.341 42.059 -0.247 0.000 0.889 28 L HN 0.389 nan 8.230 nan 0.000 0.433 29 S N -0.141 115.446 115.700 -0.188 0.000 2.402 29 S HA -0.209 4.266 4.470 0.009 0.000 0.229 29 S C 2.290 176.815 174.600 -0.124 0.000 1.021 29 S CA 1.318 59.422 58.200 -0.160 0.000 0.974 29 S CB -0.421 62.702 63.200 -0.129 0.000 0.800 29 S HN 0.391 nan 8.310 nan 0.000 0.484 30 K N 1.386 121.721 120.400 -0.109 0.000 2.211 30 K HA 0.029 4.354 4.320 0.009 0.000 0.204 30 K C 1.450 178.004 176.600 -0.077 0.000 1.047 30 K CA 1.683 57.921 56.287 -0.081 0.000 0.935 30 K CB -1.337 31.122 32.500 -0.069 0.000 0.728 30 K HN 0.719 nan 8.250 nan 0.000 0.452 31 N N 0.792 119.430 118.700 -0.102 0.000 2.327 31 N HA 0.052 4.797 4.740 0.009 0.000 0.231 31 N C -0.464 174.977 175.510 -0.116 0.000 1.130 31 N CA -0.089 52.903 53.050 -0.096 0.000 0.845 31 N CB 0.031 38.460 38.487 -0.097 0.000 1.073 31 N HN 0.501 nan 8.380 nan 0.000 0.496 32 N N 0.892 119.526 118.700 -0.109 0.000 2.696 32 N HA -0.207 4.538 4.740 0.009 0.000 0.256 32 N C -1.250 174.175 175.510 -0.141 0.000 1.031 32 N CA 0.526 53.517 53.050 -0.099 0.000 0.730 32 N CB -0.770 37.681 38.487 -0.060 0.000 0.894 32 N HN 0.327 nan 8.380 nan 0.000 0.544 33 I N 1.208 121.642 120.570 -0.227 0.000 2.466 33 I HA 0.193 4.368 4.170 0.009 0.000 0.289 33 I C -0.552 175.391 176.117 -0.289 0.000 1.026 33 I CA -0.826 60.250 61.300 -0.373 0.000 1.078 33 I CB 1.613 39.143 38.000 -0.783 0.000 1.249 33 I HN -0.015 nan 8.210 nan 0.000 0.429 34 D N 6.880 127.207 120.400 -0.122 0.000 2.352 34 D HA 0.221 4.867 4.640 0.009 0.000 0.245 34 D C -0.452 175.933 176.300 0.142 0.000 1.224 34 D CA 0.242 54.292 54.000 0.084 0.000 0.879 34 D CB 2.016 43.035 40.800 0.365 0.000 1.057 34 D HN 0.130 nan 8.370 nan 0.000 0.491 35 V N 3.735 123.650 119.914 0.003 0.000 2.709 35 V HA 0.551 4.676 4.120 0.009 0.000 0.308 35 V C -1.050 175.030 176.094 -0.022 0.000 1.062 35 V CA -0.858 61.486 62.300 0.073 0.000 0.901 35 V CB 2.342 34.178 31.823 0.022 0.000 1.003 35 V HN 0.463 nan 8.190 nan 0.000 0.425 36 I N 5.821 126.395 120.570 0.006 0.000 2.530 36 I HA 0.629 4.804 4.170 0.009 0.000 0.297 36 I C -1.042 175.084 176.117 0.015 0.000 1.011 36 I CA -0.816 60.451 61.300 -0.055 0.000 1.107 36 I CB 2.248 40.169 38.000 -0.133 0.000 1.285 36 I HN 0.503 nan 8.210 nan 0.000 0.436 37 V N 7.966 127.879 119.914 -0.001 0.000 2.333 37 V HA 0.390 4.515 4.120 0.009 0.000 0.274 37 V C -0.067 176.042 176.094 0.024 0.000 1.028 37 V CA -0.380 61.936 62.300 0.027 0.000 0.851 37 V CB 1.018 32.852 31.823 0.018 0.000 1.000 37 V HN 0.474 nan 8.190 nan 0.000 0.456 38 L N 4.619 125.868 121.223 0.043 0.000 2.346 38 L HA 0.981 5.326 4.340 0.009 0.000 0.276 38 L C 0.435 177.326 176.870 0.034 0.000 1.006 38 L CA -0.322 54.536 54.840 0.031 0.000 0.817 38 L CB 2.144 44.223 42.059 0.034 0.000 1.272 38 L HN 0.740 nan 8.230 nan 0.000 0.421 39 G N -0.538 108.271 108.800 0.016 0.000 2.698 39 G HA2 0.338 4.303 3.960 0.009 0.000 0.293 39 G HA3 0.338 4.303 3.960 0.009 0.000 0.293 39 G C 0.340 175.233 174.900 -0.013 0.000 1.437 39 G CA 0.186 45.292 45.100 0.010 0.000 0.852 39 G HN 0.596 nan 8.290 nan 0.000 0.499 40 S N -0.316 115.366 115.700 -0.030 0.000 2.419 40 S HA -0.140 4.335 4.470 0.009 0.000 0.235 40 S C 1.398 176.014 174.600 0.026 0.000 1.019 40 S CA 2.058 60.239 58.200 -0.031 0.000 0.982 40 S CB -0.118 63.057 63.200 -0.042 0.000 0.789 40 S HN 0.433 nan 8.310 nan 0.000 0.490 41 D N 1.356 121.779 120.400 0.038 0.000 2.218 41 D HA 0.032 4.677 4.640 0.009 0.000 0.204 41 D C 1.794 178.127 176.300 0.055 0.000 0.976 41 D CA 0.468 54.504 54.000 0.060 0.000 0.853 41 D CB -0.418 40.412 40.800 0.051 0.000 0.939 41 D HN 0.334 nan 8.370 nan 0.000 0.481 42 L N 0.221 121.461 121.223 0.028 0.000 2.081 42 L HA -0.194 4.152 4.340 0.009 0.000 0.212 42 L C 1.812 178.687 176.870 0.009 0.000 1.080 42 L CA 1.195 56.042 54.840 0.012 0.000 0.754 42 L CB -0.064 41.991 42.059 -0.007 0.000 0.893 42 L HN 0.156 nan 8.230 nan 0.000 0.433 43 I N -2.053 118.531 120.570 0.023 0.000 3.616 43 I HA -0.110 4.065 4.170 0.009 0.000 0.296 43 I C 2.409 178.619 176.117 0.155 0.000 1.226 43 I CA 0.084 61.398 61.300 0.023 0.000 1.394 43 I CB -0.340 37.646 38.000 -0.023 0.000 1.171 43 I HN 0.177 nan 8.210 nan 0.000 0.442 44 R N 2.085 122.717 120.500 0.219 0.000 2.117 44 R HA -0.186 4.159 4.340 0.009 0.000 0.243 44 R C 1.385 177.905 176.300 0.367 0.000 1.143 44 R CA 1.786 58.102 56.100 0.361 0.000 0.968 44 R CB 0.035 30.490 30.300 0.259 0.000 0.863 44 R HN 0.385 nan 8.270 nan 0.000 0.444 45 E N -0.921 119.399 120.200 0.201 0.000 2.476 45 E HA 0.081 4.436 4.350 0.009 0.000 0.196 45 E C 0.891 177.544 176.600 0.088 0.000 1.029 45 E CA -0.129 56.364 56.400 0.155 0.000 0.896 45 E CB 0.856 30.615 29.700 0.099 0.000 1.012 45 E HN 0.213 nan 8.360 nan 0.000 0.475 46 S N 0.238 115.949 115.700 0.019 0.000 2.478 46 S HA 0.103 4.578 4.470 0.009 0.000 0.222 46 S C 0.428 174.919 174.600 -0.181 0.000 1.008 46 S CA 0.188 58.319 58.200 -0.114 0.000 0.928 46 S CB 0.123 63.193 63.200 -0.217 0.000 0.781 46 S HN 0.118 nan 8.310 nan 0.000 0.518 47 F N 1.831 121.773 119.950 -0.012 0.000 2.403 47 F HA 0.273 4.805 4.527 0.009 0.000 0.320 47 F C -1.300 174.516 175.800 0.026 0.000 1.176 47 F CA -1.859 56.105 58.000 -0.059 0.000 1.206 47 F CB 0.146 39.047 39.000 -0.165 0.000 1.235 47 F HN -0.050 nan 8.300 nan 0.000 0.565 48 P HA 0.090 nan 4.420 nan 0.000 0.257 48 P C -0.806 176.619 177.300 0.208 0.000 1.241 48 P CA 0.502 63.709 63.100 0.178 0.000 0.816 48 P CB 0.373 32.149 31.700 0.127 0.000 1.150 49 V N -5.590 114.497 119.914 0.289 0.000 3.232 49 V HA 0.623 4.748 4.120 0.009 0.000 0.303 49 V C -2.023 174.312 176.094 0.401 0.000 1.311 49 V CA -1.445 61.028 62.300 0.287 0.000 1.061 49 V CB 2.246 34.191 31.823 0.204 0.000 1.085 49 V HN -0.007 nan 8.190 nan 0.000 0.447 50 W N 1.953 123.336 121.300 0.140 0.000 2.349 50 W HA 0.760 5.425 4.660 0.009 0.000 0.309 50 W C -0.275 176.162 176.519 -0.136 0.000 1.083 50 W CA -0.335 57.058 57.345 0.081 0.000 1.224 50 W CB 1.355 30.849 29.460 0.057 0.000 1.256 50 W HN 0.705 nan 8.180 nan 0.000 0.461 51 K N 4.369 123.973 120.400 -1.327 0.000 2.316 51 K HA 0.105 4.431 4.320 0.009 0.000 0.251 51 K C 0.933 176.395 176.600 -1.896 0.000 0.934 51 K CA -0.584 54.733 56.287 -1.617 0.000 0.802 51 K CB 2.321 33.936 32.500 -1.476 0.000 1.171 51 K HN 0.583 nan 8.250 nan 0.000 0.426 52 E N 2.759 122.002 120.200 -1.595 0.000 2.171 52 E HA -0.302 4.053 4.350 0.009 0.000 0.197 52 E C 1.115 177.419 176.600 -0.493 0.000 0.997 52 E CA 1.800 57.686 56.400 -0.857 0.000 0.810 52 E CB -0.247 29.208 29.700 -0.409 0.000 0.738 52 E HN 0.588 nan 8.360 nan 0.000 0.467 53 K N -0.413 119.652 120.400 -0.559 0.000 2.362 53 K HA -0.138 4.187 4.320 0.009 0.000 0.200 53 K C 1.217 177.728 176.600 -0.148 0.000 1.046 53 K CA 1.077 57.178 56.287 -0.310 0.000 0.952 53 K CB -0.345 31.978 32.500 -0.294 0.000 0.753 53 K HN 0.119 nan 8.250 nan 0.000 0.466 54 Y N 2.296 122.394 120.300 -0.336 0.000 2.421 54 Y HA -0.030 4.525 4.550 0.009 0.000 0.292 54 Y C 2.124 178.026 175.900 0.003 0.000 1.136 54 Y CA 0.320 58.251 58.100 -0.280 0.000 1.255 54 Y CB -0.389 37.664 38.460 -0.678 0.000 0.991 54 Y HN 0.120 nan 8.280 nan 0.000 0.552 55 E N 0.427 120.705 120.200 0.130 0.000 2.077 55 E HA -0.239 4.116 4.350 0.009 0.000 0.193 55 E C 2.110 178.798 176.600 0.147 0.000 0.989 55 E CA 1.145 57.647 56.400 0.170 0.000 0.800 55 E CB -0.296 29.502 29.700 0.163 0.000 0.746 55 E HN 0.627 nan 8.360 nan 0.000 0.452 56 E N -0.233 120.048 120.200 0.135 0.000 2.070 56 E HA -0.217 4.138 4.350 0.009 0.000 0.197 56 E C 1.945 178.655 176.600 0.184 0.000 1.004 56 E CA 1.232 57.716 56.400 0.139 0.000 0.805 56 E CB -0.219 29.557 29.700 0.127 0.000 0.744 56 E HN 0.192 nan 8.360 nan 0.000 0.451 57 F N 0.972 120.984 119.950 0.104 0.000 2.098 57 F HA -0.052 4.480 4.527 0.009 0.000 0.294 57 F C 1.921 177.795 175.800 0.123 0.000 1.107 57 F CA 1.318 59.392 58.000 0.123 0.000 1.234 57 F CB -0.334 38.769 39.000 0.172 0.000 1.002 57 F HN 0.000 nan 8.300 nan 0.000 0.472 58 I N 0.620 121.204 120.570 0.022 0.000 2.236 58 I HA -0.389 3.786 4.170 0.009 0.000 0.249 58 I C 2.232 178.252 176.117 -0.163 0.000 1.102 58 I CA 1.789 63.049 61.300 -0.067 0.000 1.365 58 I CB -0.590 37.503 38.000 0.154 0.000 1.051 58 I HN 0.185 nan 8.210 nan 0.000 0.420 59 K N 0.639 120.974 120.400 -0.109 0.000 2.007 59 K HA -0.097 4.229 4.320 0.009 0.000 0.206 59 K C 2.366 178.855 176.600 -0.185 0.000 1.047 59 K CA 1.184 57.349 56.287 -0.203 0.000 0.937 59 K CB -0.225 32.221 32.500 -0.089 0.000 0.718 59 K HN 0.042 nan 8.250 nan 0.000 0.438 60 K N 0.826 121.197 120.400 -0.049 0.000 2.103 60 K HA -0.076 4.249 4.320 0.009 0.000 0.207 60 K C 2.429 178.992 176.600 -0.062 0.000 1.048 60 K CA 1.688 57.993 56.287 0.029 0.000 0.930 60 K CB -0.635 31.892 32.500 0.046 0.000 0.716 60 K HN 0.214 nan 8.250 nan 0.000 0.444 61 S N 0.320 115.859 115.700 -0.269 0.000 2.348 61 S HA -0.097 4.379 4.470 0.009 0.000 0.219 61 S C 2.265 176.757 174.600 -0.180 0.000 1.033 61 S CA 1.650 59.658 58.200 -0.320 0.000 0.974 61 S CB -0.563 62.205 63.200 -0.720 0.000 0.868 61 S HN 0.547 nan 8.310 nan 0.000 0.459 62 T N 1.607 116.034 114.554 -0.212 0.000 2.699 62 T HA -0.151 4.204 4.350 0.009 0.000 0.268 62 T C 1.507 176.155 174.700 -0.085 0.000 1.036 62 T CA 1.601 63.601 62.100 -0.166 0.000 1.147 62 T CB -0.493 68.231 68.868 -0.240 0.000 0.862 62 T HN 0.319 nan 8.240 nan 0.000 0.446 63 Y N 1.446 121.716 120.300 -0.050 0.000 2.089 63 Y HA -0.035 4.520 4.550 0.009 0.000 0.282 63 Y C 2.680 178.567 175.900 -0.021 0.000 1.139 63 Y CA 0.626 58.706 58.100 -0.035 0.000 1.123 63 Y CB -0.630 37.804 38.460 -0.044 0.000 0.980 63 Y HN 0.075 nan 8.280 nan 0.000 0.493 64 R N -0.108 120.479 120.500 0.145 0.000 2.103 64 R HA -0.219 4.126 4.340 0.009 0.000 0.242 64 R C 2.311 178.656 176.300 0.075 0.000 1.142 64 R CA 1.642 57.793 56.100 0.085 0.000 0.960 64 R CB -0.882 29.448 30.300 0.049 0.000 0.858 64 R HN 0.361 nan 8.270 nan 0.000 0.439 65 L N 0.468 121.719 121.223 0.046 0.000 1.971 65 L HA -0.276 4.069 4.340 0.009 0.000 0.215 65 L C 2.466 179.381 176.870 0.076 0.000 1.072 65 L CA 1.684 56.548 54.840 0.041 0.000 0.758 65 L CB -0.465 41.598 42.059 0.006 0.000 0.889 65 L HN 0.221 nan 8.230 nan 0.000 0.433 66 I N -0.405 120.222 120.570 0.095 0.000 2.127 66 I HA -0.362 3.813 4.170 0.009 0.000 0.241 66 I C 2.436 178.640 176.117 0.147 0.000 1.075 66 I CA 1.629 63.002 61.300 0.122 0.000 1.334 66 I CB -0.536 37.551 38.000 0.145 0.000 1.040 66 I HN 0.402 nan 8.210 nan 0.000 0.405 67 D N 0.277 120.769 120.400 0.153 0.000 2.133 67 D HA -0.228 4.417 4.640 0.009 0.000 0.195 67 D C 2.241 178.683 176.300 0.237 0.000 0.997 67 D CA 1.897 56.021 54.000 0.207 0.000 0.840 67 D CB 0.086 40.966 40.800 0.133 0.000 0.947 67 D HN 0.251 nan 8.370 nan 0.000 0.452 68 S N -0.796 114.988 115.700 0.141 0.000 2.371 68 S HA 0.007 4.482 4.470 0.009 0.000 0.224 68 S C 2.077 176.726 174.600 0.081 0.000 1.029 68 S CA 1.310 59.566 58.200 0.093 0.000 0.978 68 S CB -0.235 63.010 63.200 0.074 0.000 0.833 68 S HN 0.358 nan 8.310 nan 0.000 0.466 69 A N 1.291 124.184 122.820 0.122 0.000 1.898 69 A HA 0.031 4.357 4.320 0.009 0.000 0.216 69 A C 2.079 179.773 177.584 0.184 0.000 1.181 69 A CA 1.452 53.602 52.037 0.190 0.000 0.620 69 A CB -0.888 18.210 19.000 0.163 0.000 0.819 69 A HN 0.535 nan 8.150 nan 0.000 0.442 70 L N 0.029 121.333 121.223 0.135 0.000 2.187 70 L HA -0.165 4.180 4.340 0.009 0.000 0.213 70 L C 2.121 178.973 176.870 -0.029 0.000 1.100 70 L CA 2.019 56.925 54.840 0.109 0.000 0.765 70 L CB -0.430 41.735 42.059 0.177 0.000 0.904 70 L HN 0.372 nan 8.230 nan 0.000 0.437 71 K N -0.702 119.590 120.400 -0.180 0.000 2.211 71 K HA -0.101 4.225 4.320 0.009 0.000 0.204 71 K C 1.167 177.622 176.600 -0.242 0.000 1.047 71 K CA 1.454 57.520 56.287 -0.368 0.000 0.935 71 K CB -0.120 32.114 32.500 -0.443 0.000 0.728 71 K HN 0.449 nan 8.250 nan 0.000 0.452 72 N N -1.480 117.093 118.700 -0.211 0.000 2.211 72 N HA 0.072 4.817 4.740 0.009 0.000 0.216 72 N C -0.541 174.636 175.510 -0.555 0.000 1.240 72 N CA 0.290 53.071 53.050 -0.449 0.000 0.895 72 N CB 0.810 38.882 38.487 -0.692 0.000 1.102 72 N HN 0.023 nan 8.380 nan 0.000 0.498 73 Y N -0.932 119.415 120.300 0.078 0.000 2.581 73 Y HA 0.381 4.936 4.550 0.009 0.000 0.345 73 Y C -0.720 175.328 175.900 0.246 0.000 1.036 73 Y CA -1.330 56.872 58.100 0.171 0.000 1.042 73 Y CB 0.526 39.057 38.460 0.119 0.000 1.289 73 Y HN -0.164 nan 8.280 nan 0.000 0.471 74 W N 1.913 123.324 121.300 0.185 0.000 2.264 74 W HA 0.434 5.100 4.660 0.009 0.000 0.331 74 W C -0.650 175.941 176.519 0.120 0.000 1.364 74 W CA -0.603 56.814 57.345 0.119 0.000 1.253 74 W CB -0.086 29.425 29.460 0.084 0.000 1.215 74 W HN 0.044 nan 8.180 nan 0.000 0.561 75 V N 6.062 126.135 119.914 0.264 0.000 2.435 75 V HA 0.375 4.500 4.120 0.009 0.000 0.290 75 V C 0.060 176.266 176.094 0.186 0.000 1.030 75 V CA -1.135 61.283 62.300 0.196 0.000 0.881 75 V CB 1.405 33.318 31.823 0.150 0.000 0.983 75 V HN 0.256 nan 8.190 nan 0.000 0.445 76 I N 4.676 125.345 120.570 0.165 0.000 2.306 76 I HA 0.250 4.425 4.170 0.009 0.000 0.288 76 I C -0.205 175.992 176.117 0.133 0.000 1.036 76 I CA -0.521 60.874 61.300 0.158 0.000 1.221 76 I CB 1.570 39.654 38.000 0.141 0.000 1.385 76 I HN 0.332 nan 8.210 nan 0.000 0.472 77 V N 5.729 125.726 119.914 0.139 0.000 2.397 77 V HA -0.011 4.114 4.120 0.009 0.000 0.262 77 V C 0.638 176.812 176.094 0.133 0.000 1.047 77 V CA -0.048 62.323 62.300 0.119 0.000 1.003 77 V CB 0.658 32.549 31.823 0.114 0.000 1.037 77 V HN 0.635 nan 8.190 nan 0.000 0.480 78 D N 4.155 124.622 120.400 0.113 0.000 2.845 78 D HA 0.130 4.775 4.640 0.009 0.000 0.235 78 D C -0.247 176.117 176.300 0.106 0.000 1.158 78 D CA 0.039 54.114 54.000 0.125 0.000 0.990 78 D CB 0.015 40.879 40.800 0.106 0.000 1.094 78 D HN 0.512 nan 8.370 nan 0.000 0.486 79 D N -0.623 119.844 120.400 0.112 0.000 2.477 79 D HA 0.121 4.766 4.640 0.009 0.000 0.234 79 D C 1.012 177.394 176.300 0.137 0.000 1.048 79 D CA -0.547 53.513 54.000 0.099 0.000 0.959 79 D CB 2.385 43.218 40.800 0.054 0.000 1.408 79 D HN -0.064 nan 8.370 nan 0.000 0.496 80 T N 0.436 115.081 114.554 0.151 0.000 2.788 80 T HA -0.149 4.207 4.350 0.009 0.000 0.268 80 T C 0.527 175.366 174.700 0.232 0.000 1.044 80 T CA 0.892 63.127 62.100 0.225 0.000 1.139 80 T CB -0.218 68.802 68.868 0.254 0.000 0.867 80 T HN 0.416 nan 8.240 nan 0.000 0.454 81 N N 0.750 119.516 118.700 0.110 0.000 2.716 81 N HA -0.205 4.540 4.740 0.009 0.000 0.250 81 N C 0.499 175.905 175.510 -0.172 0.000 1.033 81 N CA 1.024 54.061 53.050 -0.022 0.000 0.727 81 N CB -1.431 37.085 38.487 0.048 0.000 0.950 81 N HN 0.755 nan 8.380 nan 0.000 0.541 82 Y N -1.984 118.143 120.300 -0.288 0.000 2.242 82 Y HA 0.047 4.602 4.550 0.009 0.000 0.291 82 Y C 0.858 176.446 175.900 -0.521 0.000 1.137 82 Y CA 0.623 58.286 58.100 -0.728 0.000 1.181 82 Y CB -0.333 37.860 38.460 -0.445 0.000 0.989 82 Y HN 0.045 nan 8.280 nan 0.000 0.527 83 Y N 2.848 122.720 120.300 -0.713 0.000 2.300 83 Y HA 0.129 4.685 4.550 0.009 0.000 0.328 83 Y C 1.511 177.260 175.900 -0.252 0.000 1.270 83 Y CA -1.417 56.440 58.100 -0.405 0.000 1.352 83 Y CB 0.561 38.799 38.460 -0.371 0.000 1.286 83 Y HN 0.333 nan 8.280 nan 0.000 0.536 84 N N -1.397 117.326 118.700 0.039 0.000 2.300 84 N HA -0.150 4.595 4.740 0.009 0.000 0.179 84 N C 1.391 177.019 175.510 0.197 0.000 1.016 84 N CA 1.235 54.352 53.050 0.112 0.000 0.876 84 N CB -0.415 38.149 38.487 0.128 0.000 0.979 84 N HN 0.414 nan 8.380 nan 0.000 0.432 85 S N 0.375 116.145 115.700 0.117 0.000 2.400 85 S HA -0.177 4.299 4.470 0.009 0.000 0.232 85 S C 1.969 176.577 174.600 0.014 0.000 1.025 85 S CA 1.120 59.353 58.200 0.056 0.000 0.993 85 S CB -0.615 62.603 63.200 0.030 0.000 0.808 85 S HN 0.288 nan 8.310 nan 0.000 0.478 86 M N 1.462 121.071 119.600 0.015 0.000 2.108 86 M HA -0.085 4.400 4.480 0.009 0.000 0.261 86 M C 2.595 178.897 176.300 0.004 0.000 1.066 86 M CA 1.680 56.971 55.300 -0.015 0.000 1.107 86 M CB -0.324 32.200 32.600 -0.127 0.000 1.356 86 M HN 0.299 nan 8.290 nan 0.000 0.406 87 R N -0.846 119.673 120.500 0.030 0.000 2.115 87 R HA -0.050 4.295 4.340 0.009 0.000 0.226 87 R C 2.260 178.522 176.300 -0.064 0.000 1.100 87 R CA 0.870 57.000 56.100 0.049 0.000 0.980 87 R CB -0.466 29.923 30.300 0.148 0.000 0.875 87 R HN 0.401 nan 8.270 nan 0.000 0.445 88 R N 1.509 121.934 120.500 -0.125 0.000 2.070 88 R HA -0.167 4.179 4.340 0.009 0.000 0.233 88 R C 1.129 177.207 176.300 -0.371 0.000 1.137 88 R CA 2.087 57.892 56.100 -0.492 0.000 0.945 88 R CB -0.214 29.773 30.300 -0.523 0.000 0.845 88 R HN 0.089 nan 8.270 nan 0.000 0.430 89 D N 0.877 121.134 120.400 -0.239 0.000 2.116 89 D HA -0.191 4.454 4.640 0.009 0.000 0.193 89 D C 2.080 178.210 176.300 -0.283 0.000 0.998 89 D CA 1.461 55.298 54.000 -0.271 0.000 0.836 89 D CB -0.290 40.395 40.800 -0.191 0.000 0.951 89 D HN 0.301 nan 8.370 nan 0.000 0.449 90 L N 0.191 121.332 121.223 -0.138 0.000 1.994 90 L HA -0.148 4.197 4.340 0.009 0.000 0.208 90 L C 2.599 179.336 176.870 -0.222 0.000 1.071 90 L CA 0.699 55.478 54.840 -0.101 0.000 0.745 90 L CB -0.433 41.628 42.059 0.004 0.000 0.892 90 L HN -0.026 nan 8.230 nan 0.000 0.431 91 I N 0.363 120.727 120.570 -0.343 0.000 2.248 91 I HA -0.343 3.833 4.170 0.009 0.000 0.248 91 I C 2.260 178.157 176.117 -0.367 0.000 1.107 91 I CA 1.272 62.268 61.300 -0.506 0.000 1.373 91 I CB -0.415 37.140 38.000 -0.740 0.000 1.055 91 I HN 0.350 nan 8.210 nan 0.000 0.418 92 N N 0.434 118.908 118.700 -0.376 0.000 2.289 92 N HA -0.130 4.615 4.740 0.009 0.000 0.184 92 N C 1.823 177.114 175.510 -0.365 0.000 1.016 92 N CA 1.350 54.178 53.050 -0.369 0.000 0.872 92 N CB -0.194 38.073 38.487 -0.367 0.000 0.973 92 N HN 0.417 nan 8.380 nan 0.000 0.433 93 I N 0.828 121.211 120.570 -0.312 0.000 2.233 93 I HA -0.146 4.029 4.170 0.009 0.000 0.243 93 I C 2.403 178.364 176.117 -0.260 0.000 1.093 93 I CA 0.719 61.838 61.300 -0.302 0.000 1.380 93 I CB -0.336 37.568 38.000 -0.159 0.000 1.067 93 I HN -0.005 nan 8.210 nan 0.000 0.413 94 A N 1.199 123.935 122.820 -0.140 0.000 1.892 94 A HA -0.310 4.015 4.320 0.009 0.000 0.218 94 A C 2.399 179.884 177.584 -0.165 0.000 1.188 94 A CA 2.340 54.361 52.037 -0.028 0.000 0.631 94 A CB -0.690 18.359 19.000 0.082 0.000 0.822 94 A HN 0.404 nan 8.150 nan 0.000 0.447 95 K N 0.006 120.187 120.400 -0.366 0.000 2.009 95 K HA -0.248 4.077 4.320 0.009 0.000 0.210 95 K C 2.185 178.387 176.600 -0.664 0.000 1.049 95 K CA 2.028 57.782 56.287 -0.889 0.000 0.929 95 K CB -0.273 31.778 32.500 -0.749 0.000 0.714 95 K HN 0.441 nan 8.250 nan 0.000 0.440 96 K N -0.596 119.483 120.400 -0.535 0.000 2.113 96 K HA -0.200 4.125 4.320 0.009 0.000 0.208 96 K C 1.024 177.347 176.600 -0.462 0.000 1.047 96 K CA 1.681 57.633 56.287 -0.559 0.000 0.928 96 K CB -0.089 31.959 32.500 -0.753 0.000 0.716 96 K HN 0.271 nan 8.250 nan 0.000 0.446 97 Y N 0.344 120.539 120.300 -0.176 0.000 2.485 97 Y HA 0.187 4.742 4.550 0.009 0.000 0.260 97 Y C 0.083 175.921 175.900 -0.103 0.000 1.173 97 Y CA -0.433 57.597 58.100 -0.116 0.000 1.252 97 Y CB -0.421 37.992 38.460 -0.078 0.000 1.123 97 Y HN 0.213 nan 8.280 nan 0.000 0.524 98 N N 1.716 120.382 118.700 -0.057 0.000 2.714 98 N HA -0.194 4.552 4.740 0.009 0.000 0.253 98 N C -1.100 174.488 175.510 0.131 0.000 1.024 98 N CA 0.161 53.205 53.050 -0.009 0.000 0.726 98 N CB -0.414 38.084 38.487 0.019 0.000 0.908 98 N HN 0.120 nan 8.380 nan 0.000 0.542 99 K N 1.014 121.515 120.400 0.169 0.000 2.267 99 K HA 0.328 4.653 4.320 0.009 0.000 0.246 99 K C 0.131 176.860 176.600 0.213 0.000 0.954 99 K CA -0.765 55.604 56.287 0.136 0.000 0.824 99 K CB 0.958 33.506 32.500 0.080 0.000 1.167 99 K HN 0.177 nan 8.250 nan 0.000 0.431 100 N N 1.068 119.803 118.700 0.059 0.000 2.354 100 N HA 0.128 4.873 4.740 0.009 0.000 0.246 100 N C -0.625 174.926 175.510 0.069 0.000 1.285 100 N CA 0.316 53.364 53.050 -0.002 0.000 0.925 100 N CB 0.394 38.786 38.487 -0.158 0.000 1.174 100 N HN 0.470 nan 8.380 nan 0.000 0.478 101 Y N -2.359 117.890 120.300 -0.086 0.000 2.655 101 Y HA 0.733 5.288 4.550 0.009 0.000 0.336 101 Y C -1.646 174.194 175.900 -0.100 0.000 1.154 101 Y CA -1.407 56.648 58.100 -0.074 0.000 1.055 101 Y CB 0.954 39.423 38.460 0.015 0.000 1.295 101 Y HN 0.434 nan 8.280 nan 0.000 0.465 102 A N 2.729 125.596 122.820 0.078 0.000 2.611 102 A HA 0.562 4.887 4.320 0.009 0.000 0.282 102 A C -1.336 176.387 177.584 0.231 0.000 1.114 102 A CA -0.557 51.465 52.037 -0.026 0.000 0.800 102 A CB -0.125 18.677 19.000 -0.330 0.000 1.325 102 A HN 0.737 nan 8.150 nan 0.000 0.411 103 I N 2.718 123.492 120.570 0.339 0.000 2.634 103 I HA 0.223 4.398 4.170 0.009 0.000 0.284 103 I C -0.193 176.122 176.117 0.330 0.000 1.124 103 I CA 0.336 61.836 61.300 0.332 0.000 1.417 103 I CB 0.705 38.902 38.000 0.329 0.000 1.396 103 I HN 0.446 nan 8.210 nan 0.000 0.571 104 I N 6.717 127.474 120.570 0.311 0.000 2.468 104 I HA 0.113 4.288 4.170 0.009 0.000 0.284 104 I C -1.032 175.257 176.117 0.287 0.000 1.038 104 I CA -0.689 60.793 61.300 0.303 0.000 1.083 104 I CB 1.660 39.866 38.000 0.343 0.000 1.223 104 I HN 0.486 nan 8.210 nan 0.000 0.443 105 Y N 7.854 128.207 120.300 0.088 0.000 2.751 105 Y HA 0.358 4.913 4.550 0.009 0.000 0.333 105 Y C -0.425 175.449 175.900 -0.043 0.000 1.122 105 Y CA -1.456 56.679 58.100 0.058 0.000 1.367 105 Y CB 0.377 38.879 38.460 0.070 0.000 1.242 105 Y HN 0.403 nan 8.280 nan 0.000 0.505 106 L N 5.711 126.979 121.223 0.075 0.000 2.678 106 L HA 0.040 4.385 4.340 0.009 0.000 0.276 106 L C 0.367 177.096 176.870 -0.234 0.000 1.142 106 L CA 0.749 55.491 54.840 -0.164 0.000 0.961 106 L CB -0.263 41.702 42.059 -0.158 0.000 1.291 106 L HN 0.441 nan 8.230 nan 0.000 0.476 107 K N 2.706 122.831 120.400 -0.459 0.000 2.123 107 K HA 0.896 5.221 4.320 0.009 0.000 0.259 107 K C -0.948 175.470 176.600 -0.304 0.000 0.960 107 K CA -0.598 55.321 56.287 -0.613 0.000 0.872 107 K CB 1.418 33.367 32.500 -0.918 0.000 1.079 107 K HN 0.591 nan 8.250 nan 0.000 0.440 108 A N 1.526 124.219 122.820 -0.212 0.000 2.582 108 A HA 0.321 4.646 4.320 0.009 0.000 0.297 108 A C -0.923 176.655 177.584 -0.009 0.000 1.059 108 A CA -0.830 51.147 52.037 -0.101 0.000 0.705 108 A CB 0.835 19.792 19.000 -0.071 0.000 1.279 108 A HN 0.777 nan 8.150 nan 0.000 0.404 109 S N 1.054 116.751 115.700 -0.005 0.000 2.573 109 S HA 0.253 4.728 4.470 0.009 0.000 0.277 109 S C 1.157 175.743 174.600 -0.023 0.000 1.346 109 S CA 0.219 58.433 58.200 0.024 0.000 1.034 109 S CB 0.464 63.648 63.200 -0.026 0.000 0.879 109 S HN 1.760 nan 8.310 nan 0.000 0.528 110 L N 1.338 122.436 121.223 -0.209 0.000 2.129 110 L HA -0.165 4.180 4.340 0.009 0.000 0.212 110 L C 2.214 178.959 176.870 -0.208 0.000 1.087 110 L CA 2.499 57.083 54.840 -0.426 0.000 0.757 110 L CB -0.946 40.541 42.059 -0.955 0.000 0.896 110 L HN 0.977 nan 8.230 nan 0.000 0.434 111 D N -0.864 119.443 120.400 -0.154 0.000 2.162 111 D HA -0.145 4.500 4.640 0.009 0.000 0.203 111 D C 1.971 178.232 176.300 -0.066 0.000 0.967 111 D CA 1.712 55.651 54.000 -0.101 0.000 0.840 111 D CB -0.916 39.833 40.800 -0.084 0.000 0.972 111 D HN 0.371 nan 8.370 nan 0.000 0.482 112 V N -0.657 119.225 119.914 -0.054 0.000 2.515 112 V HA -0.129 3.996 4.120 0.009 0.000 0.250 112 V C 2.752 178.828 176.094 -0.029 0.000 1.058 112 V CA 0.818 63.095 62.300 -0.037 0.000 1.064 112 V CB -0.996 30.807 31.823 -0.034 0.000 0.675 112 V HN 0.114 nan 8.190 nan 0.000 0.461 113 L N -0.643 120.562 121.223 -0.029 0.000 2.027 113 L HA -0.064 4.281 4.340 0.009 0.000 0.206 113 L C 2.755 179.612 176.870 -0.022 0.000 1.074 113 L CA 1.356 56.188 54.840 -0.013 0.000 0.745 113 L CB -0.502 41.564 42.059 0.012 0.000 0.898 113 L HN 0.266 nan 8.230 nan 0.000 0.433 114 I N 0.061 120.605 120.570 -0.043 0.000 2.208 114 I HA -0.263 3.912 4.170 0.009 0.000 0.245 114 I C 2.723 178.822 176.117 -0.030 0.000 1.097 114 I CA 1.409 62.684 61.300 -0.042 0.000 1.363 114 I CB -1.166 36.798 38.000 -0.060 0.000 1.051 114 I HN 0.278 nan 8.210 nan 0.000 0.413 115 R N 0.221 120.703 120.500 -0.030 0.000 2.083 115 R HA -0.135 4.210 4.340 0.009 0.000 0.237 115 R C 2.382 178.674 176.300 -0.014 0.000 1.137 115 R CA 1.193 57.280 56.100 -0.022 0.000 0.951 115 R CB -0.346 29.941 30.300 -0.022 0.000 0.851 115 R HN 0.406 nan 8.270 nan 0.000 0.434 116 R N 0.227 120.720 120.500 -0.011 0.000 2.092 116 R HA -0.085 4.260 4.340 0.009 0.000 0.231 116 R C 2.072 178.372 176.300 -0.001 0.000 1.119 116 R CA 1.274 57.373 56.100 -0.003 0.000 0.970 116 R CB -0.384 29.917 30.300 0.002 0.000 0.864 116 R HN 0.192 nan 8.270 nan 0.000 0.440 117 N N 1.359 120.056 118.700 -0.005 0.000 2.028 117 N HA -0.133 4.612 4.740 0.009 0.000 0.194 117 N C 1.737 177.243 175.510 -0.007 0.000 1.050 117 N CA 1.434 54.480 53.050 -0.006 0.000 0.848 117 N CB -0.250 38.231 38.487 -0.011 0.000 1.038 117 N HN 0.061 nan 8.380 nan 0.000 0.423 118 I N 0.944 121.508 120.570 -0.011 0.000 2.143 118 I HA -0.335 3.840 4.170 0.009 0.000 0.245 118 I C 1.896 178.010 176.117 -0.006 0.000 1.068 118 I CA 1.625 62.919 61.300 -0.010 0.000 1.326 118 I CB -0.456 37.536 38.000 -0.013 0.000 1.028 118 I HN 0.386 nan 8.210 nan 0.000 0.412 119 E N 0.337 120.535 120.200 -0.004 0.000 2.265 119 E HA -0.197 4.158 4.350 0.009 0.000 0.196 119 E C 2.227 178.829 176.600 0.002 0.000 0.996 119 E CA 1.139 57.538 56.400 -0.000 0.000 0.832 119 E CB -0.205 29.495 29.700 0.001 0.000 0.756 119 E HN 0.576 nan 8.360 nan 0.000 0.491 120 R N 0.695 121.196 120.500 0.002 0.000 2.356 120 R HA 0.201 4.547 4.340 0.009 0.000 0.234 120 R C 1.355 177.656 176.300 0.002 0.000 0.929 120 R CA 0.763 56.865 56.100 0.004 0.000 1.084 120 R CB -0.735 29.569 30.300 0.006 0.000 1.105 120 R HN 0.272 nan 8.270 nan 0.000 0.515 121 G N 0.550 109.349 108.800 -0.000 0.000 2.160 121 G HA2 -0.320 3.646 3.960 0.009 0.000 0.244 121 G HA3 -0.320 3.646 3.960 0.009 0.000 0.244 121 G C 0.173 175.070 174.900 -0.005 0.000 1.022 121 G CA 0.631 45.731 45.100 -0.001 0.000 0.741 121 G HN 1.050 nan 8.290 nan 0.000 0.508 122 E N -1.662 118.534 120.200 -0.008 0.000 2.165 122 E HA -0.323 4.032 4.350 0.009 0.000 0.203 122 E C 1.663 178.254 176.600 -0.015 0.000 1.335 122 E CA 1.688 58.081 56.400 -0.012 0.000 0.708 122 E CB -1.253 28.439 29.700 -0.013 0.000 1.105 122 E HN 1.454 nan 8.360 nan 0.000 0.346 123 K N 0.939 121.330 120.400 -0.015 0.000 2.574 123 K HA 0.090 4.415 4.320 0.009 0.000 0.193 123 K C 0.724 177.302 176.600 -0.036 0.000 1.035 123 K CA 1.503 57.778 56.287 -0.020 0.000 0.982 123 K CB -0.203 32.288 32.500 -0.015 0.000 0.795 123 K HN 0.421 nan 8.250 nan 0.000 0.491 124 I N 0.220 120.768 120.570 -0.037 0.000 2.512 124 I HA 0.247 4.422 4.170 0.009 0.000 0.287 124 I C -2.939 173.154 176.117 -0.040 0.000 1.069 124 I CA -2.778 58.492 61.300 -0.051 0.000 1.056 124 I CB 2.523 40.489 38.000 -0.057 0.000 1.229 124 I HN -0.193 nan 8.210 nan 0.000 0.429 125 P HA -0.013 nan 4.420 nan 0.000 0.255 125 P C 0.423 177.706 177.300 -0.027 0.000 1.161 125 P CA 0.675 63.757 63.100 -0.030 0.000 0.768 125 P CB 0.241 31.924 31.700 -0.029 0.000 0.746 126 N N 2.765 121.451 118.700 -0.023 0.000 2.133 126 N HA -0.240 4.505 4.740 0.009 0.000 0.193 126 N C 1.123 176.619 175.510 -0.022 0.000 1.012 126 N CA 0.955 53.991 53.050 -0.023 0.000 0.871 126 N CB -0.011 38.462 38.487 -0.024 0.000 1.011 126 N HN 0.527 nan 8.380 nan 0.000 0.435 127 E N 0.191 120.380 120.200 -0.019 0.000 2.418 127 E HA -0.041 4.314 4.350 0.009 0.000 0.197 127 E C 1.762 178.355 176.600 -0.012 0.000 1.026 127 E CA 0.329 56.720 56.400 -0.014 0.000 0.862 127 E CB 0.018 29.712 29.700 -0.010 0.000 0.799 127 E HN 0.294 nan 8.360 nan 0.000 0.518 128 V N 1.266 121.167 119.914 -0.022 0.000 2.725 128 V HA -0.107 4.018 4.120 0.009 0.000 0.247 128 V C 2.176 178.253 176.094 -0.028 0.000 1.058 128 V CA 0.561 62.841 62.300 -0.033 0.000 1.080 128 V CB -0.150 31.640 31.823 -0.055 0.000 0.713 128 V HN 0.201 nan 8.190 nan 0.000 0.465 129 I N 0.523 121.085 120.570 -0.014 0.000 2.179 129 I HA -0.226 3.949 4.170 0.009 0.000 0.242 129 I C 2.686 178.837 176.117 0.057 0.000 1.088 129 I CA 1.697 63.006 61.300 0.014 0.000 1.357 129 I CB -1.013 36.992 38.000 0.008 0.000 1.051 129 I HN 0.289 nan 8.210 nan 0.000 0.409 130 K N 1.437 121.853 120.400 0.026 0.000 2.147 130 K HA -0.166 4.159 4.320 0.009 0.000 0.205 130 K C 2.474 179.127 176.600 0.088 0.000 1.049 130 K CA 1.671 57.980 56.287 0.037 0.000 0.936 130 K CB -0.590 31.902 32.500 -0.013 0.000 0.722 130 K HN 0.584 nan 8.250 nan 0.000 0.446 131 K N 0.098 120.527 120.400 0.048 0.000 2.103 131 K HA 0.167 4.492 4.320 0.009 0.000 0.204 131 K C 2.253 178.877 176.600 0.041 0.000 1.052 131 K CA 1.572 57.885 56.287 0.044 0.000 0.945 131 K CB -0.560 31.946 32.500 0.009 0.000 0.722 131 K HN 0.464 nan 8.250 nan 0.000 0.443 132 M N -0.900 118.700 119.600 0.001 0.000 2.374 132 M HA -0.018 4.467 4.480 0.009 0.000 0.264 132 M C 2.159 178.526 176.300 0.112 0.000 1.067 132 M CA 1.378 56.643 55.300 -0.057 0.000 1.103 132 M CB -0.112 32.415 32.600 -0.121 0.000 1.402 132 M HN 0.583 nan 8.290 nan 0.000 0.444 133 Y N 1.135 121.461 120.300 0.044 0.000 2.130 133 Y HA -0.211 4.344 4.550 0.009 0.000 0.287 133 Y C 2.625 178.598 175.900 0.121 0.000 1.124 133 Y CA 2.486 60.632 58.100 0.076 0.000 1.118 133 Y CB -0.546 37.928 38.460 0.024 0.000 0.994 133 Y HN 0.307 nan 8.280 nan 0.000 0.497 134 E N 0.402 120.782 120.200 0.300 0.000 2.333 134 E HA -0.133 4.223 4.350 0.009 0.000 0.198 134 E C 1.786 178.483 176.600 0.163 0.000 1.007 134 E CA 1.757 58.284 56.400 0.212 0.000 0.845 134 E CB -1.126 28.674 29.700 0.166 0.000 0.766 134 E HN 0.596 nan 8.360 nan 0.000 0.507 135 K N -0.704 119.800 120.400 0.174 0.000 2.354 135 K HA 0.448 4.773 4.320 0.009 0.000 0.194 135 K C 0.654 177.446 176.600 0.320 0.000 1.038 135 K CA 0.095 56.520 56.287 0.230 0.000 1.052 135 K CB -0.400 32.227 32.500 0.212 0.000 0.861 135 K HN 0.439 nan 8.250 nan 0.000 0.535 136 F N 2.681 122.688 119.950 0.095 0.000 2.572 136 F HA 0.217 4.749 4.527 0.009 0.000 0.370 136 F C -0.575 175.275 175.800 0.084 0.000 1.103 136 F CA -0.495 57.570 58.000 0.108 0.000 1.286 136 F CB 0.760 39.720 39.000 -0.067 0.000 1.105 136 F HN 0.178 nan 8.300 nan 0.000 0.583 137 D N 5.528 125.866 120.400 -0.104 0.000 2.347 137 D HA 0.085 4.730 4.640 0.009 0.000 0.235 137 D C -0.212 176.106 176.300 0.031 0.000 1.149 137 D CA -0.161 53.822 54.000 -0.030 0.000 0.850 137 D CB 0.624 41.371 40.800 -0.088 0.000 1.061 137 D HN 0.402 nan 8.370 nan 0.000 0.487 138 E N 2.748 123.031 120.200 0.138 0.000 2.493 138 E HA 0.038 4.393 4.350 0.009 0.000 0.255 138 E C -2.148 174.439 176.600 -0.022 0.000 0.999 138 E CA -1.170 55.286 56.400 0.093 0.000 0.934 138 E CB 0.394 30.139 29.700 0.075 0.000 0.940 138 E HN 0.142 nan 8.360 nan 0.000 0.473 139 P HA -0.009 nan 4.420 nan 0.000 0.262 139 P C 0.677 177.957 177.300 -0.033 0.000 1.199 139 P CA 0.792 63.848 63.100 -0.072 0.000 0.763 139 P CB 0.472 32.121 31.700 -0.084 0.000 0.790 140 G N 3.606 112.358 108.800 -0.080 0.000 2.258 140 G HA2 -0.332 3.633 3.960 0.009 0.000 0.233 140 G HA3 -0.332 3.633 3.960 0.009 0.000 0.233 140 G C 1.186 176.014 174.900 -0.120 0.000 1.006 140 G CA 0.448 45.491 45.100 -0.095 0.000 0.620 140 G HN 0.587 nan 8.290 nan 0.000 0.511 141 K N 1.156 121.496 120.400 -0.100 0.000 2.281 141 K HA -0.006 4.319 4.320 0.009 0.000 0.203 141 K C 1.990 178.482 176.600 -0.179 0.000 1.046 141 K CA 2.231 58.456 56.287 -0.105 0.000 0.938 141 K CB -0.169 32.291 32.500 -0.067 0.000 0.737 141 K HN 0.507 nan 8.250 nan 0.000 0.458 142 K N -1.951 118.286 120.400 -0.271 0.000 2.493 142 K HA 0.100 4.425 4.320 0.009 0.000 0.201 142 K C -0.758 175.413 176.600 -0.715 0.000 1.355 142 K CA -0.212 55.790 56.287 -0.474 0.000 0.953 142 K CB 0.509 32.696 32.500 -0.522 0.000 1.316 142 K HN -0.022 nan 8.250 nan 0.000 0.522 143 Y N 0.687 120.711 120.300 -0.459 0.000 2.409 143 Y HA 0.279 4.834 4.550 0.009 0.000 0.343 143 Y C 0.597 176.138 175.900 -0.598 0.000 0.973 143 Y CA -1.019 56.651 58.100 -0.717 0.000 1.064 143 Y CB 2.004 39.500 38.460 -1.606 0.000 1.207 143 Y HN -0.200 nan 8.280 nan 0.000 0.452 144 K N 2.762 123.027 120.400 -0.225 0.000 2.155 144 K HA -0.074 4.251 4.320 0.009 0.000 0.203 144 K C 1.670 178.272 176.600 0.003 0.000 1.052 144 K CA 1.584 57.820 56.287 -0.084 0.000 0.948 144 K CB -0.217 32.284 32.500 0.002 0.000 0.728 144 K HN 0.850 nan 8.250 nan 0.000 0.448 145 W N -0.429 120.964 121.300 0.155 0.000 2.421 145 W HA -0.074 4.591 4.660 0.009 0.000 0.270 145 W C 0.522 177.173 176.519 0.221 0.000 1.233 145 W CA 0.814 58.261 57.345 0.169 0.000 1.226 145 W CB -0.498 29.042 29.460 0.133 0.000 1.121 145 W HN 0.103 nan 8.180 nan 0.000 0.579 146 D N 0.843 121.192 120.400 -0.085 0.000 2.349 146 D HA -0.039 4.606 4.640 0.009 0.000 0.215 146 D C 0.514 176.858 176.300 0.073 0.000 1.016 146 D CA 0.176 54.160 54.000 -0.028 0.000 0.870 146 D CB -0.026 40.484 40.800 -0.484 0.000 0.917 146 D HN 0.003 nan 8.370 nan 0.000 0.524 147 E N 1.463 121.702 120.200 0.064 0.000 2.529 147 E HA 0.004 4.359 4.350 0.009 0.000 0.259 147 E C -2.183 174.504 176.600 0.146 0.000 0.966 147 E CA -0.977 55.467 56.400 0.074 0.000 0.937 147 E CB 0.554 30.284 29.700 0.050 0.000 0.923 147 E HN 0.243 nan 8.360 nan 0.000 0.468 148 P HA -0.039 nan 4.420 nan 0.000 0.271 148 P C -0.071 177.342 177.300 0.188 0.000 1.220 148 P CA 0.168 63.389 63.100 0.201 0.000 0.768 148 P CB 0.231 32.058 31.700 0.212 0.000 0.848 149 F N 4.199 124.203 119.950 0.090 0.000 2.558 149 F HA 0.173 4.705 4.527 0.009 0.000 0.298 149 F C -0.086 175.755 175.800 0.068 0.000 1.119 149 F CA 1.008 59.040 58.000 0.052 0.000 1.451 149 F CB 0.342 39.363 39.000 0.035 0.000 1.091 149 F HN 0.120 nan 8.300 nan 0.000 0.563 150 L N 0.380 121.706 121.223 0.172 0.000 2.582 150 L HA 0.448 4.793 4.340 0.009 0.000 0.257 150 L C -1.279 175.651 176.870 0.099 0.000 0.974 150 L CA -1.009 53.878 54.840 0.078 0.000 0.851 150 L CB 2.244 44.431 42.059 0.213 0.000 1.424 150 L HN -0.163 nan 8.230 nan 0.000 0.412 151 I N 3.783 124.358 120.570 0.008 0.000 2.476 151 I HA 0.361 4.536 4.170 0.009 0.000 0.281 151 I C -1.003 175.037 176.117 -0.127 0.000 1.040 151 I CA -0.498 60.771 61.300 -0.051 0.000 1.094 151 I CB 1.681 39.639 38.000 -0.071 0.000 1.219 151 I HN 0.324 nan 8.210 nan 0.000 0.450 152 I N 5.328 125.788 120.570 -0.184 0.000 2.353 152 I HA 0.211 4.386 4.170 0.009 0.000 0.293 152 I C 0.297 176.269 176.117 -0.243 0.000 0.992 152 I CA -0.102 61.060 61.300 -0.230 0.000 1.268 152 I CB 0.875 38.651 38.000 -0.372 0.000 1.387 152 I HN 0.396 nan 8.210 nan 0.000 0.478 153 D N 3.987 124.275 120.400 -0.187 0.000 2.280 153 D HA 0.146 4.792 4.640 0.009 0.000 0.243 153 D C 0.961 177.181 176.300 -0.134 0.000 1.129 153 D CA -0.110 53.794 54.000 -0.160 0.000 0.848 153 D CB 1.343 42.070 40.800 -0.122 0.000 1.107 153 D HN 0.699 nan 8.370 nan 0.000 0.471 154 T N -0.365 114.115 114.554 -0.124 0.000 3.009 154 T HA -0.115 4.240 4.350 0.009 0.000 0.258 154 T C 1.840 176.514 174.700 -0.044 0.000 1.063 154 T CA 1.244 63.294 62.100 -0.083 0.000 1.139 154 T CB -0.437 68.385 68.868 -0.077 0.000 0.890 154 T HN 0.450 nan 8.240 nan 0.000 0.471 155 T N 0.566 115.091 114.554 -0.049 0.000 2.720 155 T HA 0.098 4.453 4.350 0.009 0.000 0.268 155 T C 1.239 175.924 174.700 -0.025 0.000 1.037 155 T CA 1.412 63.493 62.100 -0.032 0.000 1.144 155 T CB -0.987 67.859 68.868 -0.038 0.000 0.864 155 T HN 0.831 nan 8.240 nan 0.000 0.444 156 K N 1.978 122.355 120.400 -0.038 0.000 2.202 156 K HA 0.255 4.581 4.320 0.009 0.000 0.264 156 K C 0.194 176.781 176.600 -0.020 0.000 1.010 156 K CA -0.387 55.882 56.287 -0.030 0.000 0.940 156 K CB -0.328 32.147 32.500 -0.042 0.000 0.983 156 K HN 0.445 nan 8.250 nan 0.000 0.475 157 D N 0.026 120.422 120.400 -0.007 0.000 2.303 157 D HA 0.001 4.647 4.640 0.009 0.000 0.233 157 D C -0.538 175.751 176.300 -0.019 0.000 1.313 157 D CA 0.526 54.530 54.000 0.007 0.000 0.883 157 D CB 0.375 41.181 40.800 0.011 0.000 1.220 157 D HN 0.348 nan 8.370 nan 0.000 0.490 158 I N 2.163 122.723 120.570 -0.016 0.000 2.651 158 I HA 0.103 4.278 4.170 0.009 0.000 0.287 158 I C -1.654 174.368 176.117 -0.158 0.000 1.244 158 I CA -0.583 60.645 61.300 -0.121 0.000 1.061 158 I CB 1.656 39.577 38.000 -0.131 0.000 1.286 158 I HN 0.224 nan 8.210 nan 0.000 0.434 159 D N 6.459 126.750 120.400 -0.183 0.000 2.443 159 D HA 0.335 4.980 4.640 0.009 0.000 0.221 159 D C 0.421 176.657 176.300 -0.106 0.000 1.097 159 D CA -0.145 53.811 54.000 -0.073 0.000 0.865 159 D CB 0.474 41.265 40.800 -0.015 0.000 1.034 159 D HN 0.326 nan 8.370 nan 0.000 0.511 160 F N 1.698 121.693 119.950 0.075 0.000 2.416 160 F HA 0.040 4.572 4.527 0.009 0.000 0.296 160 F C 2.157 177.982 175.800 0.041 0.000 1.099 160 F CA 0.023 58.057 58.000 0.057 0.000 1.427 160 F CB -0.069 38.936 39.000 0.008 0.000 1.079 160 F HN 0.340 nan 8.300 nan 0.000 0.536 161 N N 0.517 119.339 118.700 0.204 0.000 2.149 161 N HA -0.214 4.531 4.740 0.009 0.000 0.188 161 N C 1.930 177.501 175.510 0.102 0.000 1.019 161 N CA 1.323 54.446 53.050 0.122 0.000 0.857 161 N CB -0.357 38.184 38.487 0.090 0.000 0.997 161 N HN 0.430 nan 8.380 nan 0.000 0.426 162 E N 0.857 121.110 120.200 0.089 0.000 2.028 162 E HA -0.060 4.295 4.350 0.009 0.000 0.190 162 E C 2.081 178.746 176.600 0.108 0.000 0.984 162 E CA 0.581 57.027 56.400 0.076 0.000 0.800 162 E CB 0.015 29.742 29.700 0.045 0.000 0.758 162 E HN 0.257 nan 8.360 nan 0.000 0.448 163 I N 1.229 121.868 120.570 0.116 0.000 2.264 163 I HA -0.273 3.902 4.170 0.009 0.000 0.248 163 I C 2.660 178.902 176.117 0.208 0.000 1.111 163 I CA 0.971 62.379 61.300 0.180 0.000 1.382 163 I CB -0.547 37.564 38.000 0.186 0.000 1.060 163 I HN 0.158 nan 8.210 nan 0.000 0.418 164 A N 1.468 124.393 122.820 0.174 0.000 1.865 164 A HA -0.273 4.052 4.320 0.009 0.000 0.217 164 A C 2.705 180.375 177.584 0.144 0.000 1.191 164 A CA 2.974 55.096 52.037 0.142 0.000 0.623 164 A CB -1.082 17.973 19.000 0.091 0.000 0.826 164 A HN 0.370 nan 8.150 nan 0.000 0.444 165 K N -0.900 119.575 120.400 0.124 0.000 2.000 165 K HA -0.244 4.081 4.320 0.009 0.000 0.218 165 K C 2.462 179.155 176.600 0.156 0.000 1.053 165 K CA 3.532 59.889 56.287 0.116 0.000 0.946 165 K CB -1.830 30.726 32.500 0.093 0.000 0.723 165 K HN 0.902 nan 8.250 nan 0.000 0.446 166 K N 0.762 121.274 120.400 0.187 0.000 2.059 166 K HA -0.070 4.255 4.320 0.009 0.000 0.212 166 K C 2.534 179.327 176.600 0.323 0.000 1.050 166 K CA 1.922 58.371 56.287 0.271 0.000 0.927 166 K CB -1.063 31.628 32.500 0.318 0.000 0.714 166 K HN 0.481 nan 8.250 nan 0.000 0.447 167 L N 0.070 121.455 121.223 0.270 0.000 1.961 167 L HA -0.103 4.242 4.340 0.009 0.000 0.210 167 L C 2.840 179.820 176.870 0.184 0.000 1.072 167 L CA 1.816 56.749 54.840 0.155 0.000 0.749 167 L CB -0.431 41.770 42.059 0.235 0.000 0.889 167 L HN 0.610 nan 8.230 nan 0.000 0.432 168 I N -0.830 119.914 120.570 0.291 0.000 2.248 168 I HA -0.328 3.847 4.170 0.009 0.000 0.248 168 I C 2.204 178.429 176.117 0.180 0.000 1.107 168 I CA 1.678 63.173 61.300 0.326 0.000 1.373 168 I CB -0.285 37.859 38.000 0.240 0.000 1.055 168 I HN 0.399 nan 8.210 nan 0.000 0.418 169 E N 1.190 121.479 120.200 0.148 0.000 2.070 169 E HA -0.327 4.028 4.350 0.009 0.000 0.197 169 E C 2.159 178.811 176.600 0.086 0.000 1.004 169 E CA 1.990 58.459 56.400 0.116 0.000 0.805 169 E CB -0.184 29.595 29.700 0.132 0.000 0.744 169 E HN 0.571 nan 8.360 nan 0.000 0.451 170 K N 0.959 121.399 120.400 0.066 0.000 2.097 170 K HA -0.145 4.181 4.320 0.009 0.000 0.206 170 K C 2.248 178.795 176.600 -0.088 0.000 1.049 170 K CA 1.583 57.850 56.287 -0.033 0.000 0.933 170 K CB -0.118 32.229 32.500 -0.256 0.000 0.717 170 K HN 0.071 nan 8.250 nan 0.000 0.442 171 S N 0.336 115.987 115.700 -0.081 0.000 2.442 171 S HA -0.134 4.342 4.470 0.009 0.000 0.236 171 S C 1.561 176.141 174.600 -0.033 0.000 1.007 171 S CA 1.051 59.179 58.200 -0.120 0.000 0.965 171 S CB -0.219 62.935 63.200 -0.076 0.000 0.773 171 S HN 0.341 nan 8.310 nan 0.000 0.504 172 K N 1.152 121.561 120.400 0.015 0.000 2.365 172 K HA 0.073 4.399 4.320 0.009 0.000 0.199 172 K C 0.503 177.108 176.600 0.008 0.000 1.045 172 K CA 0.543 56.845 56.287 0.026 0.000 0.962 172 K CB -0.031 32.496 32.500 0.044 0.000 0.759 172 K HN 0.654 nan 8.250 nan 0.000 0.469 173 E N 1.348 121.541 120.200 -0.011 0.000 2.404 173 E HA 0.010 4.365 4.350 0.009 0.000 0.261 173 E C -0.197 176.392 176.600 -0.018 0.000 1.074 173 E CA -0.346 56.043 56.400 -0.018 0.000 0.917 173 E CB 0.597 30.273 29.700 -0.040 0.000 0.965 173 E HN 0.067 nan 8.360 nan 0.000 0.433 174 I N 0.880 121.446 120.570 -0.006 0.000 2.371 174 I HA 0.246 4.421 4.170 0.009 0.000 0.290 174 I C -2.487 173.630 176.117 0.000 0.000 1.028 174 I CA -2.285 59.020 61.300 0.008 0.000 1.345 174 I CB 0.543 38.555 38.000 0.019 0.000 1.407 174 I HN 0.178 nan 8.210 nan 0.000 0.501 175 P HA 0.023 nan 4.420 nan 0.000 0.264 175 P C -1.236 176.028 177.300 -0.060 0.000 1.183 175 P CA -0.033 63.060 63.100 -0.012 0.000 0.763 175 P CB 0.267 32.095 31.700 0.214 0.000 0.807 176 K N 4.125 124.371 120.400 -0.257 0.000 2.183 176 K HA 0.322 4.647 4.320 0.009 0.000 0.272 176 K C -1.196 175.161 176.600 -0.406 0.000 1.113 176 K CA 0.017 56.168 56.287 -0.227 0.000 0.949 176 K CB -0.572 31.815 32.500 -0.189 0.000 1.365 176 K HN 0.210 nan 8.250 nan 0.000 0.420 190 I N 0.750 121.315 120.570 -0.009 0.000 2.094 190 I HA -0.113 4.062 4.170 0.009 0.000 0.234 190 I C 1.975 178.083 176.117 -0.015 0.000 1.063 190 I CA 1.165 62.459 61.300 -0.010 0.000 1.328 190 I CB -1.382 36.612 38.000 -0.010 0.000 1.058 190 I HN 0.595 nan 8.210 nan 0.000 0.400 191 S N 0.719 116.408 115.700 -0.019 0.000 2.402 191 S HA -0.214 4.261 4.470 0.009 0.000 0.233 191 S C 1.559 176.143 174.600 -0.027 0.000 1.030 191 S CA 1.566 59.751 58.200 -0.025 0.000 1.003 191 S CB -0.296 62.888 63.200 -0.026 0.000 0.813 191 S HN 0.400 nan 8.310 nan 0.000 0.477 192 D N 1.102 121.489 120.400 -0.022 0.000 2.091 192 D HA 0.006 4.652 4.640 0.009 0.000 0.199 192 D C 2.469 178.754 176.300 -0.024 0.000 0.980 192 D CA 1.748 55.735 54.000 -0.022 0.000 0.831 192 D CB -0.531 40.260 40.800 -0.016 0.000 0.987 192 D HN 0.467 nan 8.370 nan 0.000 0.460 193 K N 1.067 121.456 120.400 -0.019 0.000 2.009 193 K HA -0.111 4.215 4.320 0.009 0.000 0.210 193 K C 2.275 178.860 176.600 -0.025 0.000 1.049 193 K CA 1.372 57.649 56.287 -0.017 0.000 0.929 193 K CB -1.283 31.212 32.500 -0.009 0.000 0.714 193 K HN 0.203 nan 8.250 nan 0.000 0.440 194 I N 1.148 121.703 120.570 -0.025 0.000 2.127 194 I HA -0.294 3.881 4.170 0.009 0.000 0.241 194 I C 2.727 178.803 176.117 -0.069 0.000 1.075 194 I CA 1.810 63.090 61.300 -0.033 0.000 1.334 194 I CB -0.267 37.723 38.000 -0.017 0.000 1.040 194 I HN 0.545 nan 8.210 nan 0.000 0.405 195 D N 1.403 121.765 120.400 -0.064 0.000 2.087 195 D HA -0.282 4.363 4.640 0.009 0.000 0.192 195 D C 2.089 178.338 176.300 -0.084 0.000 0.993 195 D CA 1.714 55.666 54.000 -0.080 0.000 0.828 195 D CB -0.126 40.640 40.800 -0.056 0.000 0.968 195 D HN 0.192 nan 8.370 nan 0.000 0.448 196 K N -0.081 120.285 120.400 -0.057 0.000 2.365 196 K HA -0.081 4.244 4.320 0.009 0.000 0.199 196 K C 1.637 178.209 176.600 -0.048 0.000 1.045 196 K CA 0.630 56.889 56.287 -0.046 0.000 0.962 196 K CB 0.242 32.725 32.500 -0.028 0.000 0.759 196 K HN 0.047 nan 8.250 nan 0.000 0.469 197 E N -0.010 120.156 120.200 -0.057 0.000 2.190 197 E HA -0.069 4.286 4.350 0.009 0.000 0.191 197 E C 1.956 178.505 176.600 -0.084 0.000 0.978 197 E CA 1.377 57.749 56.400 -0.047 0.000 0.839 197 E CB 0.061 29.744 29.700 -0.028 0.000 0.787 197 E HN 0.491 nan 8.360 nan 0.000 0.473 198 T N -0.666 113.779 114.554 -0.181 0.000 2.777 198 T HA -0.081 4.274 4.350 0.009 0.000 0.266 198 T C 2.002 176.574 174.700 -0.215 0.000 1.040 198 T CA 0.718 62.595 62.100 -0.371 0.000 1.141 198 T CB -0.214 68.227 68.868 -0.713 0.000 0.868 198 T HN 0.019 nan 8.240 nan 0.000 0.444 199 R N 1.409 121.824 120.500 -0.141 0.000 2.103 199 R HA -0.065 4.280 4.340 0.009 0.000 0.242 199 R C 2.740 179.029 176.300 -0.018 0.000 1.142 199 R CA 1.810 57.871 56.100 -0.065 0.000 0.960 199 R CB -0.262 30.009 30.300 -0.048 0.000 0.858 199 R HN 0.481 nan 8.270 nan 0.000 0.439 200 K N 0.314 120.706 120.400 -0.013 0.000 2.025 200 K HA -0.075 4.250 4.320 0.009 0.000 0.207 200 K C 2.120 178.754 176.600 0.057 0.000 1.049 200 K CA 1.271 57.570 56.287 0.021 0.000 0.933 200 K CB -0.156 32.355 32.500 0.018 0.000 0.714 200 K HN 0.154 nan 8.250 nan 0.000 0.438 201 I N 1.004 121.610 120.570 0.061 0.000 2.248 201 I HA -0.286 3.889 4.170 0.009 0.000 0.248 201 I C 2.213 178.390 176.117 0.099 0.000 1.107 201 I CA 1.099 62.462 61.300 0.103 0.000 1.373 201 I CB -0.280 37.787 38.000 0.111 0.000 1.055 201 I HN -0.035 nan 8.210 nan 0.000 0.418 202 V N -0.527 119.441 119.914 0.090 0.000 2.453 202 V HA -0.230 3.895 4.120 0.009 0.000 0.247 202 V C 2.436 178.593 176.094 0.106 0.000 1.048 202 V CA 1.930 64.283 62.300 0.088 0.000 1.049 202 V CB -0.122 31.745 31.823 0.074 0.000 0.672 202 V HN 0.365 nan 8.190 nan 0.000 0.457 203 S N -1.178 114.573 115.700 0.085 0.000 2.489 203 S HA -0.096 4.380 4.470 0.009 0.000 0.228 203 S C 1.881 176.539 174.600 0.096 0.000 0.995 203 S CA 0.690 58.935 58.200 0.075 0.000 0.934 203 S CB -0.097 63.132 63.200 0.048 0.000 0.771 203 S HN 0.571 nan 8.310 nan 0.000 0.522 204 E N 0.430 120.715 120.200 0.143 0.000 2.030 204 E HA -0.000 4.355 4.350 0.009 0.000 0.189 204 E C 1.675 178.381 176.600 0.177 0.000 0.974 204 E CA 1.107 57.599 56.400 0.152 0.000 0.807 204 E CB -0.871 28.942 29.700 0.187 0.000 0.771 204 E HN 0.649 nan 8.360 nan 0.000 0.451 205 Y N 1.199 121.507 120.300 0.013 0.000 2.151 205 Y HA -0.219 4.336 4.550 0.009 0.000 0.284 205 Y C 2.451 178.354 175.900 0.005 0.000 1.166 205 Y CA 0.807 58.907 58.100 0.000 0.000 1.163 205 Y CB -0.224 38.227 38.460 -0.015 0.000 0.974 205 Y HN -0.004 nan 8.280 nan 0.000 0.511 206 I N 0.465 121.141 120.570 0.176 0.000 2.072 206 I HA -0.313 3.862 4.170 0.009 0.000 0.235 206 I C 2.509 178.662 176.117 0.060 0.000 1.058 206 I CA 1.791 63.150 61.300 0.098 0.000 1.320 206 I CB -0.641 37.406 38.000 0.078 0.000 1.047 206 I HN 0.141 nan 8.210 nan 0.000 0.397 207 K N 0.205 120.639 120.400 0.056 0.000 2.643 207 K HA -0.049 4.277 4.320 0.009 0.000 0.193 207 K C 1.593 178.203 176.600 0.016 0.000 1.027 207 K CA 1.303 57.610 56.287 0.033 0.000 1.033 207 K CB -0.738 31.782 32.500 0.033 0.000 0.827 207 K HN 0.612 nan 8.250 nan 0.000 0.500 208 S N -2.156 113.548 115.700 0.006 0.000 3.019 208 S HA 0.008 4.483 4.470 0.009 0.000 0.258 208 S C 1.570 176.141 174.600 -0.047 0.000 1.082 208 S CA 0.489 58.672 58.200 -0.030 0.000 0.836 208 S CB 0.418 63.582 63.200 -0.060 0.000 0.834 208 S HN 0.212 nan 8.310 nan 0.000 0.457 209 K N 1.704 122.075 120.400 -0.048 0.000 2.476 209 K HA 0.428 4.753 4.320 0.009 0.000 0.196 209 K C 0.929 177.523 176.600 -0.010 0.000 1.025 209 K CA 0.804 57.063 56.287 -0.046 0.000 1.138 209 K CB -0.636 31.830 32.500 -0.055 0.000 0.860 209 K HN 0.952 nan 8.250 nan 0.000 0.515 210 K N 0.283 120.682 120.400 -0.001 0.000 3.156 210 K HA -0.188 4.138 4.320 0.009 0.000 0.266 210 K C 0.184 176.793 176.600 0.016 0.000 0.966 210 K CA 1.351 57.642 56.287 0.006 0.000 0.719 210 K CB -2.704 29.795 32.500 -0.001 0.000 1.333 210 K HN 0.201 nan 8.250 nan 0.000 0.468 211 L N 0.876 122.116 121.223 0.028 0.000 2.473 211 L HA 0.411 4.756 4.340 0.009 0.000 0.268 211 L C 1.200 178.089 176.870 0.032 0.000 1.215 211 L CA 0.157 55.020 54.840 0.038 0.000 0.823 211 L CB 0.815 42.908 42.059 0.056 0.000 1.099 211 L HN 0.765 nan 8.230 nan 0.000 0.483 212 D N -0.187 120.232 120.400 0.032 0.000 2.387 212 D HA 0.507 5.152 4.640 0.009 0.000 0.255 212 D C 0.954 177.273 176.300 0.031 0.000 1.081 212 D CA -0.075 53.942 54.000 0.027 0.000 0.994 212 D CB 0.723 41.537 40.800 0.023 0.000 1.127 212 D HN 0.430 nan 8.370 nan 0.000 0.513 213 K N 0.472 120.887 120.400 0.026 0.000 2.113 213 K HA -0.205 4.120 4.320 0.009 0.000 0.208 213 K C 1.489 178.108 176.600 0.031 0.000 1.047 213 K CA 2.313 58.616 56.287 0.026 0.000 0.928 213 K CB -1.324 31.189 32.500 0.021 0.000 0.716 213 K HN 0.631 nan 8.250 nan 0.000 0.446 214 D N -0.234 120.186 120.400 0.033 0.000 2.097 214 D HA -0.058 4.587 4.640 0.009 0.000 0.197 214 D C 2.502 178.836 176.300 0.056 0.000 0.984 214 D CA 2.258 56.282 54.000 0.040 0.000 0.826 214 D CB -0.210 40.613 40.800 0.037 0.000 0.973 214 D HN 0.590 nan 8.370 nan 0.000 0.460 215 K N 1.228 121.666 120.400 0.064 0.000 2.288 215 K HA -0.025 4.300 4.320 0.009 0.000 0.201 215 K C 2.023 178.668 176.600 0.075 0.000 1.048 215 K CA 0.366 56.708 56.287 0.092 0.000 0.956 215 K CB -0.708 31.849 32.500 0.094 0.000 0.746 215 K HN 0.070 nan 8.250 nan 0.000 0.461 216 I N 1.738 122.340 120.570 0.055 0.000 2.076 216 I HA -0.275 3.900 4.170 0.009 0.000 0.237 216 I C 3.145 179.282 176.117 0.034 0.000 1.059 216 I CA 2.390 63.717 61.300 0.044 0.000 1.317 216 I CB -1.338 36.684 38.000 0.036 0.000 1.037 216 I HN 0.519 nan 8.210 nan 0.000 0.398 217 K N 0.870 121.290 120.400 0.032 0.000 2.160 217 K HA -0.214 4.111 4.320 0.009 0.000 0.206 217 K C 1.870 178.479 176.600 0.015 0.000 1.047 217 K CA 1.757 58.059 56.287 0.024 0.000 0.930 217 K CB -0.984 31.531 32.500 0.026 0.000 0.720 217 K HN 0.584 nan 8.250 nan 0.000 0.450 218 E N 0.266 120.482 120.200 0.027 0.000 2.015 218 E HA -0.141 4.214 4.350 0.009 0.000 0.191 218 E C 2.321 178.852 176.600 -0.116 0.000 0.991 218 E CA 1.659 58.059 56.400 -0.000 0.000 0.802 218 E CB -0.543 29.229 29.700 0.120 0.000 0.759 218 E HN 0.514 nan 8.360 nan 0.000 0.447 219 V N -0.321 119.534 119.914 -0.098 0.000 2.469 219 V HA -0.204 3.921 4.120 0.009 0.000 0.251 219 V C 2.281 178.346 176.094 -0.047 0.000 1.064 219 V CA 1.472 63.692 62.300 -0.134 0.000 1.066 219 V CB -0.764 31.026 31.823 -0.055 0.000 0.667 219 V HN 0.031 nan 8.190 nan 0.000 0.461 220 V N 0.420 120.326 119.914 -0.013 0.000 2.295 220 V HA -0.215 3.910 4.120 0.009 0.000 0.246 220 V C 2.804 178.899 176.094 0.002 0.000 1.049 220 V CA 2.591 64.895 62.300 0.008 0.000 1.024 220 V CB -0.492 31.336 31.823 0.009 0.000 0.648 220 V HN 0.655 nan 8.190 nan 0.000 0.447 221 E N -0.394 119.796 120.200 -0.015 0.000 2.107 221 E HA -0.171 4.184 4.350 0.009 0.000 0.191 221 E C 1.893 178.486 176.600 -0.012 0.000 0.982 221 E CA 0.808 57.201 56.400 -0.010 0.000 0.809 221 E CB -0.330 29.363 29.700 -0.010 0.000 0.756 221 E HN 0.402 nan 8.360 nan 0.000 0.459 222 L N 0.922 122.105 121.223 -0.067 0.000 2.042 222 L HA -0.175 4.170 4.340 0.009 0.000 0.210 222 L C 2.387 179.320 176.870 0.105 0.000 1.076 222 L CA 1.901 56.695 54.840 -0.076 0.000 0.749 222 L CB -0.398 41.479 42.059 -0.304 0.000 0.893 222 L HN 0.065 nan 8.230 nan 0.000 0.432 223 R N -0.217 120.370 120.500 0.145 0.000 2.070 223 R HA -0.206 4.139 4.340 0.009 0.000 0.233 223 R C 2.383 178.745 176.300 0.102 0.000 1.137 223 R CA 2.149 58.363 56.100 0.190 0.000 0.945 223 R CB -0.334 30.002 30.300 0.059 0.000 0.845 223 R HN 0.344 nan 8.270 nan 0.000 0.430 224 K N 1.317 121.746 120.400 0.047 0.000 2.211 224 K HA -0.167 4.159 4.320 0.009 0.000 0.204 224 K C 1.790 178.416 176.600 0.044 0.000 1.047 224 K CA 1.909 58.212 56.287 0.026 0.000 0.935 224 K CB -0.507 31.998 32.500 0.009 0.000 0.728 224 K HN 0.600 nan 8.250 nan 0.000 0.452 225 E N -1.565 118.679 120.200 0.074 0.000 2.190 225 E HA 0.061 4.417 4.350 0.009 0.000 0.191 225 E C 1.899 178.561 176.600 0.104 0.000 0.978 225 E CA 0.464 56.904 56.400 0.067 0.000 0.839 225 E CB -0.115 29.618 29.700 0.055 0.000 0.787 225 E HN 0.603 nan 8.360 nan 0.000 0.473 226 F N 2.152 122.120 119.950 0.031 0.000 2.095 226 F HA -0.229 4.302 4.527 0.007 0.000 0.298 226 F C 2.000 177.801 175.800 0.002 0.000 1.104 226 F CA 1.343 59.376 58.000 0.055 0.000 1.232 226 F CB -0.029 39.077 39.000 0.177 0.000 0.987 226 F HN -0.091 nan 8.300 nan 0.000 0.475 227 L N -0.253 120.996 121.223 0.042 0.000 2.046 227 L HA -0.245 4.101 4.340 0.009 0.000 0.208 227 L C 2.643 179.438 176.870 -0.125 0.000 1.077 227 L CA 1.549 56.341 54.840 -0.080 0.000 0.747 227 L CB -1.121 40.922 42.059 -0.026 0.000 0.896 227 L HN -0.054 nan 8.230 nan 0.000 0.432 228 K N 0.367 120.721 120.400 -0.077 0.000 2.103 228 K HA -0.169 4.156 4.320 0.009 0.000 0.207 228 K C 2.088 178.626 176.600 -0.103 0.000 1.048 228 K CA 1.401 57.645 56.287 -0.070 0.000 0.930 228 K CB -0.244 32.234 32.500 -0.037 0.000 0.716 228 K HN 0.423 nan 8.250 nan 0.000 0.444 229 K N -0.200 120.111 120.400 -0.149 0.000 2.057 229 K HA 0.071 4.397 4.320 0.009 0.000 0.206 229 K C 2.150 178.631 176.600 -0.198 0.000 1.050 229 K CA 1.661 57.849 56.287 -0.164 0.000 0.935 229 K CB -0.242 32.146 32.500 -0.188 0.000 0.715 229 K HN 0.228 nan 8.250 nan 0.000 0.439 230 I N 1.783 122.179 120.570 -0.289 0.000 2.142 230 I HA -0.306 3.869 4.170 0.009 0.000 0.240 230 I C 2.878 178.910 176.117 -0.142 0.000 1.078 230 I CA 1.687 62.836 61.300 -0.251 0.000 1.343 230 I CB -0.709 37.108 38.000 -0.305 0.000 1.046 230 I HN 0.224 nan 8.210 nan 0.000 0.405 231 K N 1.319 121.648 120.400 -0.118 0.000 2.144 231 K HA -0.214 4.111 4.320 0.009 0.000 0.209 231 K C 1.567 178.128 176.600 -0.065 0.000 1.047 231 K CA 2.093 58.334 56.287 -0.077 0.000 0.927 231 K CB -1.637 30.824 32.500 -0.064 0.000 0.716 231 K HN 0.517 nan 8.250 nan 0.000 0.454 237 D N 5.602 126.008 120.400 0.010 0.000 2.823 237 D HA 0.621 5.266 4.640 0.009 0.000 0.255 237 D C 0.927 177.244 176.300 0.027 0.000 1.257 237 D CA 0.609 54.619 54.000 0.016 0.000 0.803 237 D CB 1.281 42.092 40.800 0.018 0.000 1.384 237 D HN 0.990 nan 8.370 nan 0.000 0.541 238 A N 2.550 125.384 122.820 0.023 0.000 1.698 238 A HA -0.425 3.900 4.320 0.009 0.000 0.315 238 A C 1.817 179.428 177.584 0.044 0.000 3.574 238 A CA 2.603 54.658 52.037 0.030 0.000 0.952 238 A CB -1.140 17.871 19.000 0.018 0.000 0.759 238 A HN 0.539 nan 8.150 nan 0.000 0.516 239 D N -1.620 118.803 120.400 0.038 0.000 2.104 239 D HA -0.152 4.493 4.640 0.009 0.000 0.194 239 D C 2.111 178.445 176.300 0.058 0.000 0.994 239 D CA 1.328 55.354 54.000 0.043 0.000 0.830 239 D CB -0.360 40.460 40.800 0.034 0.000 0.959 239 D HN 0.377 nan 8.370 nan 0.000 0.452 240 R N 0.739 121.272 120.500 0.055 0.000 2.115 240 R HA -0.135 4.210 4.340 0.009 0.000 0.239 240 R C 2.333 178.695 176.300 0.104 0.000 1.133 240 R CA 0.825 56.965 56.100 0.066 0.000 0.935 240 R CB -1.051 29.281 30.300 0.053 0.000 0.853 240 R HN 0.139 nan 8.270 nan 0.000 0.433 241 V N 1.421 121.405 119.914 0.117 0.000 2.469 241 V HA -0.232 3.893 4.120 0.009 0.000 0.251 241 V C 2.405 178.659 176.094 0.266 0.000 1.064 241 V CA 1.527 63.949 62.300 0.204 0.000 1.066 241 V CB -0.291 31.622 31.823 0.149 0.000 0.667 241 V HN 0.287 nan 8.190 nan 0.000 0.461 242 L N -0.260 121.056 121.223 0.155 0.000 2.179 242 L HA -0.077 4.268 4.340 0.009 0.000 0.208 242 L C 2.914 179.849 176.870 0.107 0.000 1.096 242 L CA 1.509 56.424 54.840 0.126 0.000 0.779 242 L CB -0.890 41.215 42.059 0.077 0.000 0.922 242 L HN 0.392 nan 8.230 nan 0.000 0.443 243 K N 0.577 121.031 120.400 0.090 0.000 2.057 243 K HA -0.224 4.101 4.320 0.009 0.000 0.207 243 K C 1.873 178.506 176.600 0.056 0.000 1.049 243 K CA 1.739 58.064 56.287 0.063 0.000 0.931 243 K CB -0.864 31.671 32.500 0.058 0.000 0.714 243 K HN 0.277 nan 8.250 nan 0.000 0.440 244 E N -0.871 119.398 120.200 0.115 0.000 2.086 244 E HA -0.182 4.174 4.350 0.009 0.000 0.205 244 E C 1.802 178.400 176.600 -0.003 0.000 1.027 244 E CA 2.043 58.541 56.400 0.164 0.000 0.830 244 E CB -0.335 29.590 29.700 0.376 0.000 0.751 244 E HN 0.601 nan 8.360 nan 0.000 0.456 245 F N 1.177 120.916 119.950 -0.351 0.000 2.084 245 F HA -0.121 4.410 4.527 0.006 0.000 0.296 245 F C 1.888 177.412 175.800 -0.460 0.000 1.111 245 F CA 1.586 59.094 58.000 -0.819 0.000 1.224 245 F CB -0.175 38.321 39.000 -0.841 0.000 0.991 245 F HN -0.132 nan 8.300 nan 0.000 0.471 246 K N 0.054 120.288 120.400 -0.277 0.000 2.059 246 K HA -0.244 4.081 4.320 0.009 0.000 0.212 246 K C 1.763 178.238 176.600 -0.209 0.000 1.050 246 K CA 1.921 58.054 56.287 -0.256 0.000 0.927 246 K CB -0.543 31.951 32.500 -0.011 0.000 0.714 246 K HN 0.294 nan 8.250 nan 0.000 0.447 247 D N 1.004 121.322 120.400 -0.136 0.000 2.087 247 D HA -0.177 4.468 4.640 0.009 0.000 0.192 247 D C 1.851 178.070 176.300 -0.136 0.000 0.993 247 D CA 0.844 54.795 54.000 -0.082 0.000 0.828 247 D CB -0.463 40.322 40.800 -0.024 0.000 0.968 247 D HN 0.014 nan 8.370 nan 0.000 0.448 248 L N 0.720 121.802 121.223 -0.234 0.000 2.051 248 L HA -0.196 4.149 4.340 0.009 0.000 0.214 248 L C 2.105 178.828 176.870 -0.244 0.000 1.076 248 L CA 1.554 56.257 54.840 -0.229 0.000 0.758 248 L CB -0.685 41.182 42.059 -0.320 0.000 0.890 248 L HN 0.060 nan 8.230 nan 0.000 0.433 249 L N -0.977 119.988 121.223 -0.431 0.000 2.044 249 L HA -0.157 4.189 4.340 0.009 0.000 0.205 249 L C 2.190 179.074 176.870 0.022 0.000 1.075 249 L CA 1.623 56.301 54.840 -0.271 0.000 0.747 249 L CB -0.847 40.881 42.059 -0.552 0.000 0.903 249 L HN 0.352 nan 8.230 nan 0.000 0.435 250 N N -0.344 118.389 118.700 0.055 0.000 2.049 250 N HA -0.234 4.511 4.740 0.009 0.000 0.198 250 N C 1.882 177.421 175.510 0.049 0.000 1.030 250 N CA 1.770 54.867 53.050 0.079 0.000 0.870 250 N CB -0.202 38.314 38.487 0.048 0.000 1.045 250 N HN 0.196 nan 8.380 nan 0.000 0.434 251 S N -0.008 115.712 115.700 0.033 0.000 2.380 251 S HA -0.168 4.307 4.470 0.009 0.000 0.217 251 S C 0.958 175.594 174.600 0.060 0.000 1.036 251 S CA 0.608 58.831 58.200 0.037 0.000 1.050 251 S CB -0.615 62.608 63.200 0.039 0.000 1.016 251 S HN 0.334 nan 8.310 nan 0.000 0.419 252 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 252 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 252 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 252 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758