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_B 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 0.000 176.419 176.300 0.198 0.000 2.045 3 D CA 0.000 54.068 54.000 0.114 0.000 0.868 3 D CB 0.000 40.869 40.800 0.115 0.000 0.688 4 I N 2.100 122.712 120.570 0.069 0.000 2.532 4 I HA 0.386 4.552 4.170 -0.007 0.000 0.292 4 I C 0.259 176.104 176.117 -0.452 0.000 1.014 4 I CA -0.230 61.026 61.300 -0.074 0.000 1.340 4 I CB 1.481 39.494 38.000 0.021 0.000 1.422 4 I HN 0.075 nan 8.210 nan 0.000 0.528 5 M N 5.555 124.562 119.600 -0.988 0.000 2.501 5 M HA 0.432 4.908 4.480 -0.007 0.000 0.293 5 M C -1.949 174.101 176.300 -0.417 0.000 1.192 5 M CA -0.971 53.876 55.300 -0.756 0.000 0.886 5 M CB 2.310 34.177 32.600 -1.223 0.000 1.710 5 M HN 0.373 nan 8.290 nan 0.000 0.457 6 L N 5.117 126.252 121.223 -0.146 0.000 2.257 6 L HA 0.564 4.900 4.340 -0.007 0.000 0.290 6 L C -1.381 175.521 176.870 0.053 0.000 1.044 6 L CA 0.069 54.916 54.840 0.012 0.000 0.810 6 L CB 0.708 42.812 42.059 0.075 0.000 1.193 6 L HN 0.583 nan 8.230 nan 0.000 0.425 7 I N 6.639 127.271 120.570 0.103 0.000 2.321 7 I HA 0.328 4.494 4.170 -0.007 0.000 0.291 7 I C -0.423 175.812 176.117 0.196 0.000 0.998 7 I CA -0.324 61.075 61.300 0.164 0.000 1.227 7 I CB 1.202 39.341 38.000 0.232 0.000 1.368 7 I HN 0.497 nan 8.210 nan 0.000 0.466 8 I N 7.338 128.032 120.570 0.208 0.000 2.328 8 I HA 0.312 4.478 4.170 -0.007 0.000 0.287 8 I C -0.011 176.228 176.117 0.204 0.000 1.012 8 I CA -0.361 61.055 61.300 0.194 0.000 1.195 8 I CB 0.865 38.974 38.000 0.180 0.000 1.350 8 I HN 0.348 nan 8.210 nan 0.000 0.464 9 L N 4.979 126.319 121.223 0.194 0.000 2.439 9 L HA 0.561 4.896 4.340 -0.007 0.000 0.261 9 L C 0.340 177.310 176.870 0.167 0.000 1.153 9 L CA -0.159 54.782 54.840 0.167 0.000 0.808 9 L CB 1.395 43.548 42.059 0.156 0.000 1.126 9 L HN 0.524 nan 8.230 nan 0.000 0.460 10 T N 0.339 114.993 114.554 0.168 0.000 3.097 10 T HA 0.698 5.044 4.350 -0.007 0.000 0.332 10 T C -0.811 174.017 174.700 0.213 0.000 1.269 10 T CA -0.012 62.207 62.100 0.198 0.000 1.076 10 T CB 1.554 70.560 68.868 0.230 0.000 1.209 10 T HN 1.040 nan 8.240 nan 0.000 0.474 11 G N 2.938 111.788 108.800 0.084 0.000 2.358 11 G HA2 0.409 4.365 3.960 -0.007 0.000 0.301 11 G HA3 0.409 4.365 3.960 -0.007 0.000 0.301 11 G C -1.607 173.205 174.900 -0.147 0.000 1.539 11 G CA -0.927 44.154 45.100 -0.031 0.000 0.893 11 G HN 0.866 nan 8.290 nan 0.000 0.636 12 L N 0.704 121.794 121.223 -0.222 0.000 2.472 12 L HA 0.339 4.675 4.340 -0.007 0.000 0.260 12 L C -1.779 175.063 176.870 -0.048 0.000 1.209 12 L CA -1.608 53.141 54.840 -0.151 0.000 0.817 12 L CB 0.657 42.645 42.059 -0.120 0.000 1.106 12 L HN 0.245 nan 8.230 nan 0.000 0.479 13 P HA 0.003 nan 4.420 nan 0.000 0.262 13 P C 0.637 177.939 177.300 0.003 0.000 1.182 13 P CA 1.021 64.117 63.100 -0.007 0.000 0.761 13 P CB 0.549 32.239 31.700 -0.015 0.000 0.795 14 G N 1.851 110.658 108.800 0.012 0.000 2.199 14 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.254 14 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.254 14 G C 0.990 175.901 174.900 0.019 0.000 0.982 14 G CA 0.169 45.279 45.100 0.017 0.000 0.632 14 G HN 0.519 nan 8.290 nan 0.000 0.529 15 V N 0.579 120.499 119.914 0.010 0.000 2.626 15 V HA 0.411 4.527 4.120 -0.007 0.000 0.252 15 V C 1.963 178.065 176.094 0.014 0.000 1.067 15 V CA 3.229 65.528 62.300 -0.002 0.000 1.081 15 V CB -0.086 31.715 31.823 -0.036 0.000 0.686 15 V HN 2.263 nan 8.190 nan 0.000 0.468 16 G N -0.521 108.305 108.800 0.043 0.000 2.189 16 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.113 16 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.113 16 G C 0.447 175.433 174.900 0.143 0.000 1.038 16 G CA 0.289 45.445 45.100 0.093 0.000 0.704 16 G HN 0.446 nan 8.290 nan 0.000 0.490 17 K N 0.396 120.861 120.400 0.108 0.000 2.002 17 K HA -0.021 4.295 4.320 -0.007 0.000 0.209 17 K C 2.591 179.317 176.600 0.209 0.000 1.048 17 K CA 1.758 58.137 56.287 0.152 0.000 0.930 17 K CB -0.218 32.347 32.500 0.108 0.000 0.714 17 K HN 0.261 nan 8.250 nan 0.000 0.438 18 S N 0.528 116.317 115.700 0.147 0.000 2.368 18 S HA -0.107 4.359 4.470 -0.007 0.000 0.224 18 S C 2.060 176.738 174.600 0.131 0.000 1.029 18 S CA 1.646 59.923 58.200 0.128 0.000 0.988 18 S CB -0.352 62.901 63.200 0.089 0.000 0.838 18 S HN 0.342 nan 8.310 nan 0.000 0.462 19 T N 1.777 116.413 114.554 0.136 0.000 2.684 19 T HA -0.099 4.247 4.350 -0.007 0.000 0.267 19 T C 1.453 176.252 174.700 0.165 0.000 1.036 19 T CA 1.343 63.516 62.100 0.122 0.000 1.148 19 T CB -0.497 68.445 68.868 0.123 0.000 0.863 19 T HN 0.436 nan 8.240 nan 0.000 0.436 20 F N 1.960 121.989 119.950 0.131 0.000 2.134 20 F HA -0.135 4.387 4.527 -0.007 0.000 0.299 20 F C 2.533 178.432 175.800 0.165 0.000 1.097 20 F CA 1.189 59.332 58.000 0.238 0.000 1.264 20 F CB -0.353 38.793 39.000 0.243 0.000 1.001 20 F HN 0.034 nan 8.300 nan 0.000 0.479 21 S N 0.380 116.265 115.700 0.309 0.000 2.370 21 S HA -0.208 4.258 4.470 -0.007 0.000 0.226 21 S C 1.868 176.461 174.600 -0.010 0.000 1.033 21 S CA 1.604 59.905 58.200 0.168 0.000 1.011 21 S CB -0.307 63.005 63.200 0.187 0.000 0.852 21 S HN 0.411 nan 8.310 nan 0.000 0.457 22 K N 1.119 121.499 120.400 -0.035 0.000 2.103 22 K HA 0.048 4.364 4.320 -0.007 0.000 0.204 22 K C 1.820 178.283 176.600 -0.228 0.000 1.052 22 K CA 0.981 57.212 56.287 -0.094 0.000 0.945 22 K CB -0.193 32.268 32.500 -0.065 0.000 0.722 22 K HN 0.206 nan 8.250 nan 0.000 0.443 23 N N 1.362 119.835 118.700 -0.379 0.000 2.120 23 N HA -0.156 4.580 4.740 -0.007 0.000 0.188 23 N C 1.805 176.827 175.510 -0.813 0.000 1.024 23 N CA 0.928 53.523 53.050 -0.760 0.000 0.852 23 N CB -0.236 37.434 38.487 -1.361 0.000 1.003 23 N HN 0.069 nan 8.380 nan 0.000 0.424 24 L N 1.107 121.939 121.223 -0.651 0.000 2.109 24 L HA 0.085 4.421 4.340 -0.007 0.000 0.207 24 L C 2.084 178.854 176.870 -0.165 0.000 1.086 24 L CA 1.328 55.979 54.840 -0.314 0.000 0.760 24 L CB -0.829 41.098 42.059 -0.220 0.000 0.910 24 L HN 0.094 nan 8.230 nan 0.000 0.437 25 A N -0.470 122.269 122.820 -0.135 0.000 1.933 25 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 25 A C 2.452 179.957 177.584 -0.132 0.000 1.175 25 A CA 1.936 53.920 52.037 -0.088 0.000 0.628 25 A CB -0.615 18.352 19.000 -0.055 0.000 0.814 25 A HN 0.521 nan 8.150 nan 0.000 0.444 26 K N -0.370 119.926 120.400 -0.174 0.000 2.026 26 K HA -0.089 4.227 4.320 -0.007 0.000 0.208 26 K C 1.935 178.444 176.600 -0.152 0.000 1.048 26 K CA 1.619 57.808 56.287 -0.163 0.000 0.929 26 K CB -0.286 32.098 32.500 -0.193 0.000 0.713 26 K HN 0.499 nan 8.250 nan 0.000 0.439 27 I N 1.037 121.506 120.570 -0.169 0.000 2.315 27 I HA -0.249 3.917 4.170 -0.007 0.000 0.248 27 I C 1.852 177.905 176.117 -0.107 0.000 1.117 27 I CA 0.946 62.179 61.300 -0.111 0.000 1.404 27 I CB 0.085 38.047 38.000 -0.063 0.000 1.071 27 I HN 0.228 nan 8.210 nan 0.000 0.419 28 L N 0.452 121.596 121.223 -0.132 0.000 2.046 28 L HA -0.194 4.142 4.340 -0.007 0.000 0.208 28 L C 2.800 179.538 176.870 -0.221 0.000 1.077 28 L CA 1.633 56.346 54.840 -0.212 0.000 0.747 28 L CB -0.798 41.093 42.059 -0.279 0.000 0.896 28 L HN 0.387 nan 8.230 nan 0.000 0.432 29 S N -0.578 115.019 115.700 -0.172 0.000 2.423 29 S HA -0.219 4.247 4.470 -0.007 0.000 0.231 29 S C 1.980 176.508 174.600 -0.121 0.000 1.014 29 S CA 0.981 59.091 58.200 -0.150 0.000 0.965 29 S CB -0.252 62.874 63.200 -0.123 0.000 0.785 29 S HN 0.327 nan 8.310 nan 0.000 0.495 30 K N 1.476 121.811 120.400 -0.109 0.000 2.217 30 K HA 0.074 4.390 4.320 -0.007 0.000 0.202 30 K C 0.600 177.152 176.600 -0.080 0.000 1.051 30 K CA 1.154 57.392 56.287 -0.083 0.000 0.952 30 K CB -0.220 32.237 32.500 -0.073 0.000 0.736 30 K HN 0.442 nan 8.250 nan 0.000 0.453 31 N N 1.150 119.790 118.700 -0.101 0.000 2.362 31 N HA 0.017 4.753 4.740 -0.007 0.000 0.211 31 N C -0.664 174.777 175.510 -0.116 0.000 1.170 31 N CA 0.056 53.046 53.050 -0.098 0.000 0.828 31 N CB 0.155 38.581 38.487 -0.102 0.000 1.034 31 N HN 0.215 nan 8.380 nan 0.000 0.475 32 N N -0.055 118.578 118.700 -0.111 0.000 2.741 32 N HA -0.202 4.534 4.740 -0.007 0.000 0.251 32 N C -0.979 174.447 175.510 -0.140 0.000 1.112 32 N CA 0.160 53.150 53.050 -0.100 0.000 0.750 32 N CB -0.699 37.749 38.487 -0.065 0.000 1.119 32 N HN 0.257 nan 8.380 nan 0.000 0.561 33 I N 1.210 121.642 120.570 -0.229 0.000 2.396 33 I HA 0.122 4.288 4.170 -0.007 0.000 0.292 33 I C 0.160 176.123 176.117 -0.258 0.000 0.999 33 I CA -0.326 60.761 61.300 -0.355 0.000 1.310 33 I CB 0.942 38.508 38.000 -0.722 0.000 1.404 33 I HN -0.018 nan 8.210 nan 0.000 0.496 34 D N 6.415 126.728 120.400 -0.146 0.000 2.339 34 D HA 0.262 4.898 4.640 -0.007 0.000 0.241 34 D C -0.631 175.680 176.300 0.019 0.000 1.183 34 D CA 0.170 54.158 54.000 -0.021 0.000 0.859 34 D CB 1.798 42.711 40.800 0.188 0.000 1.067 34 D HN 0.120 nan 8.370 nan 0.000 0.484 35 V N 3.932 123.810 119.914 -0.059 0.000 2.876 35 V HA 0.588 4.704 4.120 -0.007 0.000 0.312 35 V C -1.079 175.000 176.094 -0.024 0.000 1.085 35 V CA -0.812 61.516 62.300 0.046 0.000 0.945 35 V CB 2.564 34.398 31.823 0.019 0.000 1.017 35 V HN 0.463 nan 8.190 nan 0.000 0.428 36 I N 5.162 125.763 120.570 0.052 0.000 2.608 36 I HA 0.641 4.807 4.170 -0.007 0.000 0.295 36 I C -1.174 174.989 176.117 0.077 0.000 1.049 36 I CA -0.750 60.557 61.300 0.012 0.000 1.063 36 I CB 2.281 40.270 38.000 -0.018 0.000 1.248 36 I HN 0.462 nan 8.210 nan 0.000 0.424 37 V N 7.941 127.889 119.914 0.057 0.000 2.347 37 V HA 0.458 4.573 4.120 -0.007 0.000 0.280 37 V C -0.198 175.946 176.094 0.084 0.000 1.021 37 V CA -0.366 61.985 62.300 0.086 0.000 0.847 37 V CB 1.136 33.003 31.823 0.072 0.000 0.990 37 V HN 0.483 nan 8.190 nan 0.000 0.444 38 L N 4.225 125.511 121.223 0.106 0.000 2.381 38 L HA 1.002 5.338 4.340 -0.007 0.000 0.268 38 L C 0.313 177.250 176.870 0.111 0.000 0.997 38 L CA -0.340 54.559 54.840 0.099 0.000 0.818 38 L CB 2.436 44.558 42.059 0.105 0.000 1.310 38 L HN 0.766 nan 8.230 nan 0.000 0.416 39 G N -0.719 108.140 108.800 0.099 0.000 2.703 39 G HA2 0.340 4.296 3.960 -0.007 0.000 0.294 39 G HA3 0.340 4.296 3.960 -0.007 0.000 0.294 39 G C 0.265 175.219 174.900 0.090 0.000 1.451 39 G CA 0.202 45.366 45.100 0.106 0.000 0.869 39 G HN 0.603 nan 8.290 nan 0.000 0.516 40 S N -0.070 115.684 115.700 0.090 0.000 2.419 40 S HA -0.124 4.342 4.470 -0.007 0.000 0.233 40 S C 1.348 176.012 174.600 0.107 0.000 1.016 40 S CA 1.941 60.188 58.200 0.079 0.000 0.974 40 S CB -0.110 63.135 63.200 0.075 0.000 0.786 40 S HN 0.459 nan 8.310 nan 0.000 0.492 41 D N 1.386 121.850 120.400 0.107 0.000 2.221 41 D HA -0.033 4.603 4.640 -0.007 0.000 0.204 41 D C 1.735 178.100 176.300 0.109 0.000 0.982 41 D CA 0.581 54.650 54.000 0.115 0.000 0.857 41 D CB -0.487 40.370 40.800 0.096 0.000 0.934 41 D HN 0.341 nan 8.370 nan 0.000 0.475 42 L N 0.738 122.013 121.223 0.087 0.000 1.990 42 L HA -0.201 4.134 4.340 -0.007 0.000 0.213 42 L C 1.946 178.861 176.870 0.074 0.000 1.072 42 L CA 1.613 56.494 54.840 0.068 0.000 0.755 42 L CB -0.362 41.729 42.059 0.052 0.000 0.889 42 L HN -0.010 nan 8.230 nan 0.000 0.432 43 I N -1.164 119.461 120.570 0.093 0.000 2.494 43 I HA -0.110 4.056 4.170 -0.007 0.000 0.250 43 I C 2.595 178.862 176.117 0.250 0.000 1.112 43 I CA 0.945 62.314 61.300 0.115 0.000 1.438 43 I CB -1.302 36.755 38.000 0.096 0.000 1.111 43 I HN 0.349 nan 8.210 nan 0.000 0.431 44 R N 1.570 122.246 120.500 0.292 0.000 2.096 44 R HA -0.195 4.141 4.340 -0.007 0.000 0.240 44 R C 1.793 178.333 176.300 0.400 0.000 1.139 44 R CA 1.763 58.112 56.100 0.416 0.000 0.952 44 R CB -0.071 30.425 30.300 0.327 0.000 0.854 44 R HN 0.365 nan 8.270 nan 0.000 0.436 45 E N -0.509 119.838 120.200 0.244 0.000 2.511 45 E HA -0.019 4.327 4.350 -0.007 0.000 0.196 45 E C 1.107 177.788 176.600 0.136 0.000 1.066 45 E CA 0.316 56.827 56.400 0.186 0.000 0.871 45 E CB 0.387 30.161 29.700 0.124 0.000 0.863 45 E HN 0.243 nan 8.360 nan 0.000 0.520 46 S N -0.079 115.678 115.700 0.094 0.000 2.524 46 S HA 0.122 4.588 4.470 -0.007 0.000 0.216 46 S C 0.166 174.684 174.600 -0.135 0.000 0.987 46 S CA -0.025 58.145 58.200 -0.050 0.000 0.909 46 S CB 0.197 63.309 63.200 -0.145 0.000 0.781 46 S HN 0.091 nan 8.310 nan 0.000 0.521 47 F N 2.241 122.200 119.950 0.015 0.000 2.377 47 F HA 0.331 4.855 4.527 -0.004 0.000 0.328 47 F C -1.053 174.782 175.800 0.059 0.000 1.094 47 F CA -2.031 55.955 58.000 -0.023 0.000 1.093 47 F CB 0.512 39.475 39.000 -0.062 0.000 1.214 47 F HN -0.081 nan 8.300 nan 0.000 0.518 48 P HA 0.003 nan 4.420 nan 0.000 0.231 48 P C -0.299 177.122 177.300 0.201 0.000 1.168 48 P CA 0.899 64.107 63.100 0.179 0.000 0.779 48 P CB 0.386 32.160 31.700 0.123 0.000 0.844 49 V N -5.025 115.051 119.914 0.270 0.000 3.181 49 V HA 0.647 4.763 4.120 -0.007 0.000 0.308 49 V C -1.850 174.434 176.094 0.317 0.000 1.214 49 V CA -1.495 60.950 62.300 0.241 0.000 1.053 49 V CB 2.299 34.218 31.823 0.159 0.000 1.069 49 V HN 0.015 nan 8.190 nan 0.000 0.441 50 W N 1.604 122.948 121.300 0.074 0.000 2.433 50 W HA 0.765 5.421 4.660 -0.007 0.000 0.315 50 W C -0.313 176.085 176.519 -0.201 0.000 1.087 50 W CA -0.336 57.013 57.345 0.006 0.000 1.205 50 W CB 1.485 30.954 29.460 0.016 0.000 1.288 50 W HN 0.689 nan 8.180 nan 0.000 0.504 51 K N 4.277 123.777 120.400 -1.499 0.000 2.422 51 K HA 0.047 4.363 4.320 -0.007 0.000 0.251 51 K C 0.758 176.102 176.600 -2.093 0.000 0.933 51 K CA -0.811 54.460 56.287 -1.693 0.000 0.798 51 K CB 2.375 33.889 32.500 -1.642 0.000 1.238 51 K HN 0.495 nan 8.250 nan 0.000 0.428 52 E N 3.146 122.344 120.200 -1.670 0.000 2.130 52 E HA -0.238 4.107 4.350 -0.007 0.000 0.196 52 E C 1.181 177.473 176.600 -0.514 0.000 0.998 52 E CA 1.862 57.728 56.400 -0.890 0.000 0.806 52 E CB 0.259 29.791 29.700 -0.280 0.000 0.738 52 E HN 0.636 nan 8.360 nan 0.000 0.459 53 K N -0.831 119.247 120.400 -0.536 0.000 2.362 53 K HA -0.135 4.181 4.320 -0.007 0.000 0.200 53 K C 1.684 178.197 176.600 -0.145 0.000 1.046 53 K CA 1.083 57.202 56.287 -0.279 0.000 0.952 53 K CB -0.378 31.974 32.500 -0.247 0.000 0.753 53 K HN 0.079 nan 8.250 nan 0.000 0.466 54 Y N 2.112 122.166 120.300 -0.409 0.000 2.457 54 Y HA 0.041 4.589 4.550 -0.004 0.000 0.292 54 Y C 2.079 177.927 175.900 -0.087 0.000 1.125 54 Y CA 0.077 57.954 58.100 -0.371 0.000 1.254 54 Y CB -0.305 37.637 38.460 -0.863 0.000 1.012 54 Y HN 0.122 nan 8.280 nan 0.000 0.555 55 E N 0.367 120.607 120.200 0.067 0.000 2.118 55 E HA -0.220 4.126 4.350 -0.007 0.000 0.195 55 E C 1.992 178.661 176.600 0.115 0.000 0.992 55 E CA 1.183 57.671 56.400 0.147 0.000 0.804 55 E CB -0.016 29.794 29.700 0.184 0.000 0.741 55 E HN 0.404 nan 8.360 nan 0.000 0.458 56 E N 0.444 120.703 120.200 0.098 0.000 2.051 56 E HA -0.164 4.181 4.350 -0.007 0.000 0.192 56 E C 1.807 178.469 176.600 0.102 0.000 0.991 56 E CA 0.716 57.162 56.400 0.078 0.000 0.799 56 E CB -0.518 29.227 29.700 0.076 0.000 0.748 56 E HN 0.220 nan 8.360 nan 0.000 0.449 57 F N 0.620 120.602 119.950 0.053 0.000 2.095 57 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 57 F C 1.967 177.813 175.800 0.076 0.000 1.104 57 F CA 1.621 59.666 58.000 0.075 0.000 1.232 57 F CB -0.325 38.751 39.000 0.127 0.000 0.987 57 F HN 0.042 nan 8.300 nan 0.000 0.475 58 I N 0.400 121.023 120.570 0.088 0.000 2.127 58 I HA -0.364 3.802 4.170 -0.007 0.000 0.241 58 I C 2.599 178.620 176.117 -0.161 0.000 1.075 58 I CA 2.004 63.309 61.300 0.009 0.000 1.334 58 I CB -0.694 37.427 38.000 0.202 0.000 1.040 58 I HN 0.133 nan 8.210 nan 0.000 0.405 59 K N 1.447 121.754 120.400 -0.154 0.000 2.032 59 K HA -0.226 4.090 4.320 -0.007 0.000 0.209 59 K C 2.149 178.465 176.600 -0.473 0.000 1.048 59 K CA 1.681 57.757 56.287 -0.352 0.000 0.927 59 K CB -0.013 32.309 32.500 -0.297 0.000 0.712 59 K HN 0.207 nan 8.250 nan 0.000 0.441 60 K N 0.018 120.238 120.400 -0.300 0.000 2.103 60 K HA -0.019 4.296 4.320 -0.007 0.000 0.204 60 K C 2.266 178.736 176.600 -0.218 0.000 1.052 60 K CA 1.251 57.414 56.287 -0.208 0.000 0.945 60 K CB 0.040 32.478 32.500 -0.104 0.000 0.722 60 K HN 0.087 nan 8.250 nan 0.000 0.443 61 S N 0.619 116.084 115.700 -0.391 0.000 2.368 61 S HA -0.110 4.356 4.470 -0.007 0.000 0.225 61 S C 1.985 176.479 174.600 -0.176 0.000 1.030 61 S CA 1.573 59.545 58.200 -0.379 0.000 0.999 61 S CB -0.272 62.496 63.200 -0.720 0.000 0.844 61 S HN 0.338 nan 8.310 nan 0.000 0.459 62 T N 1.391 115.843 114.554 -0.170 0.000 2.652 62 T HA -0.119 4.227 4.350 -0.007 0.000 0.267 62 T C 1.511 176.268 174.700 0.095 0.000 1.039 62 T CA 1.446 63.515 62.100 -0.051 0.000 1.153 62 T CB -0.494 68.330 68.868 -0.074 0.000 0.863 62 T HN 0.360 nan 8.240 nan 0.000 0.428 63 Y N 1.619 121.911 120.300 -0.014 0.000 2.224 63 Y HA -0.002 4.545 4.550 -0.006 0.000 0.289 63 Y C 2.558 178.459 175.900 0.002 0.000 1.146 63 Y CA 0.289 58.388 58.100 -0.001 0.000 1.182 63 Y CB -0.672 37.782 38.460 -0.010 0.000 0.983 63 Y HN 0.165 nan 8.280 nan 0.000 0.524 64 R N -0.352 120.234 120.500 0.143 0.000 2.075 64 R HA -0.101 4.235 4.340 -0.007 0.000 0.232 64 R C 2.276 178.622 176.300 0.076 0.000 1.126 64 R CA 1.100 57.251 56.100 0.085 0.000 0.963 64 R CB -0.563 29.756 30.300 0.033 0.000 0.858 64 R HN 0.304 nan 8.270 nan 0.000 0.435 65 L N 0.487 121.747 121.223 0.062 0.000 2.046 65 L HA -0.211 4.125 4.340 -0.007 0.000 0.208 65 L C 2.339 179.266 176.870 0.094 0.000 1.077 65 L CA 1.350 56.231 54.840 0.068 0.000 0.747 65 L CB -0.398 41.694 42.059 0.054 0.000 0.896 65 L HN 0.188 nan 8.230 nan 0.000 0.432 66 I N -0.334 120.305 120.570 0.116 0.000 2.163 66 I HA -0.356 3.810 4.170 -0.007 0.000 0.243 66 I C 2.452 178.634 176.117 0.108 0.000 1.085 66 I CA 1.657 63.031 61.300 0.123 0.000 1.347 66 I CB -0.472 37.614 38.000 0.143 0.000 1.044 66 I HN 0.414 nan 8.210 nan 0.000 0.408 67 D N 0.215 120.686 120.400 0.119 0.000 2.097 67 D HA -0.210 4.426 4.640 -0.007 0.000 0.195 67 D C 2.266 178.623 176.300 0.095 0.000 0.989 67 D CA 1.835 55.937 54.000 0.169 0.000 0.827 67 D CB 0.114 41.014 40.800 0.166 0.000 0.966 67 D HN 0.227 nan 8.370 nan 0.000 0.456 68 S N -0.307 115.432 115.700 0.065 0.000 2.368 68 S HA -0.104 4.362 4.470 -0.007 0.000 0.225 68 S C 2.137 176.716 174.600 -0.035 0.000 1.030 68 S CA 1.640 59.847 58.200 0.011 0.000 0.999 68 S CB -0.312 62.909 63.200 0.036 0.000 0.844 68 S HN 0.375 nan 8.310 nan 0.000 0.459 69 A N 0.906 123.751 122.820 0.041 0.000 1.930 69 A HA 0.077 4.393 4.320 -0.007 0.000 0.217 69 A C 2.059 179.645 177.584 0.004 0.000 1.175 69 A CA 1.381 53.488 52.037 0.116 0.000 0.627 69 A CB -0.716 18.415 19.000 0.219 0.000 0.815 69 A HN 0.556 nan 8.150 nan 0.000 0.443 70 L N -0.188 121.009 121.223 -0.043 0.000 2.376 70 L HA -0.021 4.315 4.340 -0.007 0.000 0.219 70 L C 1.970 178.677 176.870 -0.271 0.000 1.133 70 L CA 1.499 56.294 54.840 -0.076 0.000 0.816 70 L CB -0.376 41.682 42.059 -0.001 0.000 0.933 70 L HN 0.304 nan 8.230 nan 0.000 0.449 71 K N -0.730 119.407 120.400 -0.439 0.000 2.209 71 K HA -0.068 4.248 4.320 -0.007 0.000 0.204 71 K C 1.047 177.432 176.600 -0.359 0.000 1.048 71 K CA 1.272 57.260 56.287 -0.499 0.000 0.940 71 K CB -0.029 32.169 32.500 -0.502 0.000 0.729 71 K HN 0.437 nan 8.250 nan 0.000 0.451 72 N N -1.310 117.126 118.700 -0.440 0.000 2.166 72 N HA 0.063 4.799 4.740 -0.007 0.000 0.222 72 N C -0.698 174.490 175.510 -0.535 0.000 1.282 72 N CA 0.227 52.923 53.050 -0.590 0.000 0.890 72 N CB 0.914 38.804 38.487 -0.995 0.000 1.114 72 N HN -0.013 nan 8.380 nan 0.000 0.494 73 Y N -0.659 119.681 120.300 0.068 0.000 2.536 73 Y HA 0.395 4.941 4.550 -0.007 0.000 0.347 73 Y C -0.298 175.754 175.900 0.254 0.000 1.000 73 Y CA -1.444 56.745 58.100 0.148 0.000 1.051 73 Y CB 0.260 38.780 38.460 0.101 0.000 1.259 73 Y HN -0.136 nan 8.280 nan 0.000 0.468 74 W N 1.426 122.837 121.300 0.185 0.000 2.193 74 W HA 0.434 5.090 4.660 -0.008 0.000 0.338 74 W C -0.548 176.053 176.519 0.136 0.000 1.310 74 W CA -0.515 56.905 57.345 0.125 0.000 1.243 74 W CB 0.107 29.624 29.460 0.096 0.000 1.165 74 W HN 0.073 nan 8.180 nan 0.000 0.566 75 V N 5.521 125.615 119.914 0.299 0.000 2.540 75 V HA 0.399 4.515 4.120 -0.007 0.000 0.302 75 V C -0.124 176.103 176.094 0.221 0.000 1.035 75 V CA -1.189 61.250 62.300 0.232 0.000 0.873 75 V CB 1.559 33.486 31.823 0.173 0.000 0.992 75 V HN 0.230 nan 8.190 nan 0.000 0.428 76 I N 4.548 125.246 120.570 0.213 0.000 2.321 76 I HA 0.355 4.521 4.170 -0.007 0.000 0.291 76 I C -0.335 175.894 176.117 0.187 0.000 0.998 76 I CA -0.674 60.757 61.300 0.217 0.000 1.227 76 I CB 1.808 39.944 38.000 0.227 0.000 1.368 76 I HN 0.281 nan 8.210 nan 0.000 0.466 77 V N 5.257 125.283 119.914 0.187 0.000 2.353 77 V HA 0.088 4.204 4.120 -0.007 0.000 0.264 77 V C -0.018 176.181 176.094 0.176 0.000 1.049 77 V CA -0.309 62.094 62.300 0.171 0.000 0.896 77 V CB 1.001 32.924 31.823 0.166 0.000 1.025 77 V HN 0.639 nan 8.190 nan 0.000 0.475 78 D N 4.267 124.763 120.400 0.161 0.000 2.524 78 D HA 0.309 4.945 4.640 -0.007 0.000 0.222 78 D C -0.575 175.807 176.300 0.136 0.000 1.142 78 D CA 0.053 54.146 54.000 0.155 0.000 0.973 78 D CB 0.175 41.062 40.800 0.144 0.000 1.025 78 D HN 0.500 nan 8.370 nan 0.000 0.519 79 D N 0.890 121.374 120.400 0.141 0.000 2.655 79 D HA 0.125 4.761 4.640 -0.007 0.000 0.229 79 D C 0.955 177.333 176.300 0.131 0.000 1.229 79 D CA -0.457 53.623 54.000 0.134 0.000 0.807 79 D CB 2.116 43.008 40.800 0.153 0.000 1.514 79 D HN 0.070 nan 8.370 nan 0.000 0.444 80 T N 0.301 114.925 114.554 0.117 0.000 2.699 80 T HA -0.168 4.178 4.350 -0.007 0.000 0.268 80 T C 0.571 175.366 174.700 0.159 0.000 1.036 80 T CA 0.864 63.029 62.100 0.109 0.000 1.147 80 T CB -0.225 68.701 68.868 0.098 0.000 0.862 80 T HN 0.444 nan 8.240 nan 0.000 0.446 81 N N 0.053 118.875 118.700 0.203 0.000 2.705 81 N HA -0.190 4.546 4.740 -0.007 0.000 0.255 81 N C 0.144 175.813 175.510 0.264 0.000 1.008 81 N CA 0.405 53.599 53.050 0.240 0.000 0.742 81 N CB -1.448 37.165 38.487 0.211 0.000 0.906 81 N HN 0.582 nan 8.380 nan 0.000 0.541 82 Y N -0.217 120.137 120.300 0.091 0.000 2.293 82 Y HA -0.075 4.471 4.550 -0.006 0.000 0.291 82 Y C 0.338 176.125 175.900 -0.189 0.000 1.137 82 Y CA 1.355 59.430 58.100 -0.041 0.000 1.202 82 Y CB 0.210 38.455 38.460 -0.358 0.000 0.990 82 Y HN 0.259 nan 8.280 nan 0.000 0.537 83 Y N 0.589 121.061 120.300 0.287 0.000 2.361 83 Y HA 0.164 4.709 4.550 -0.007 0.000 0.332 83 Y C 1.408 177.378 175.900 0.117 0.000 1.101 83 Y CA -0.651 57.547 58.100 0.162 0.000 1.137 83 Y CB 0.568 39.148 38.460 0.199 0.000 1.207 83 Y HN 0.124 nan 8.280 nan 0.000 0.463 84 N N -0.288 118.534 118.700 0.202 0.000 2.289 84 N HA -0.229 4.507 4.740 -0.007 0.000 0.184 84 N C 1.468 177.146 175.510 0.280 0.000 1.016 84 N CA 1.613 54.783 53.050 0.199 0.000 0.872 84 N CB -0.385 38.180 38.487 0.130 0.000 0.973 84 N HN 0.577 nan 8.380 nan 0.000 0.433 85 S N 0.020 115.875 115.700 0.257 0.000 2.383 85 S HA -0.182 4.284 4.470 -0.007 0.000 0.229 85 S C 1.967 176.658 174.600 0.152 0.000 1.030 85 S CA 1.216 59.519 58.200 0.173 0.000 1.002 85 S CB -0.565 62.712 63.200 0.129 0.000 0.829 85 S HN 0.361 nan 8.310 nan 0.000 0.467 86 M N 1.240 120.980 119.600 0.234 0.000 2.099 86 M HA 0.005 4.480 4.480 -0.007 0.000 0.262 86 M C 2.678 179.070 176.300 0.154 0.000 1.067 86 M CA 1.446 56.890 55.300 0.239 0.000 1.124 86 M CB -0.328 32.462 32.600 0.316 0.000 1.353 86 M HN 0.276 nan 8.290 nan 0.000 0.410 87 R N -0.369 120.238 120.500 0.178 0.000 2.105 87 R HA -0.159 4.177 4.340 -0.007 0.000 0.239 87 R C 2.327 178.644 176.300 0.029 0.000 1.135 87 R CA 1.321 57.511 56.100 0.150 0.000 0.967 87 R CB -0.575 29.866 30.300 0.235 0.000 0.861 87 R HN 0.394 nan 8.270 nan 0.000 0.442 88 R N 1.162 121.656 120.500 -0.011 0.000 2.070 88 R HA -0.158 4.178 4.340 -0.007 0.000 0.233 88 R C 1.317 177.403 176.300 -0.356 0.000 1.137 88 R CA 2.034 57.909 56.100 -0.376 0.000 0.945 88 R CB -0.210 29.834 30.300 -0.427 0.000 0.845 88 R HN 0.135 nan 8.270 nan 0.000 0.430 89 D N 0.862 121.113 120.400 -0.250 0.000 2.116 89 D HA -0.201 4.435 4.640 -0.007 0.000 0.193 89 D C 2.041 178.072 176.300 -0.448 0.000 0.998 89 D CA 1.322 55.108 54.000 -0.358 0.000 0.836 89 D CB -0.286 40.288 40.800 -0.377 0.000 0.951 89 D HN 0.292 nan 8.370 nan 0.000 0.449 90 L N 0.241 121.259 121.223 -0.343 0.000 2.056 90 L HA -0.104 4.232 4.340 -0.007 0.000 0.207 90 L C 2.564 179.266 176.870 -0.281 0.000 1.078 90 L CA 0.620 55.296 54.840 -0.273 0.000 0.749 90 L CB -0.285 41.713 42.059 -0.102 0.000 0.901 90 L HN 0.009 nan 8.230 nan 0.000 0.433 91 I N 0.064 120.417 120.570 -0.361 0.000 2.286 91 I HA -0.288 3.878 4.170 -0.007 0.000 0.248 91 I C 2.070 177.949 176.117 -0.397 0.000 1.115 91 I CA 1.001 61.995 61.300 -0.509 0.000 1.392 91 I CB -0.388 37.193 38.000 -0.700 0.000 1.065 91 I HN 0.343 nan 8.210 nan 0.000 0.418 92 N N 0.840 119.296 118.700 -0.406 0.000 2.364 92 N HA -0.089 4.647 4.740 -0.007 0.000 0.183 92 N C 1.802 177.092 175.510 -0.367 0.000 1.022 92 N CA 1.169 53.980 53.050 -0.399 0.000 0.883 92 N CB -0.154 38.110 38.487 -0.371 0.000 0.965 92 N HN 0.409 nan 8.380 nan 0.000 0.438 93 I N 0.586 120.975 120.570 -0.301 0.000 2.286 93 I HA -0.169 3.997 4.170 -0.007 0.000 0.245 93 I C 2.300 178.334 176.117 -0.140 0.000 1.104 93 I CA 0.717 61.888 61.300 -0.214 0.000 1.397 93 I CB -0.348 37.580 38.000 -0.120 0.000 1.072 93 I HN 0.020 nan 8.210 nan 0.000 0.417 94 A N 1.173 123.931 122.820 -0.104 0.000 1.908 94 A HA -0.283 4.033 4.320 -0.007 0.000 0.218 94 A C 2.439 179.894 177.584 -0.216 0.000 1.181 94 A CA 2.124 54.166 52.037 0.009 0.000 0.627 94 A CB -0.584 18.521 19.000 0.175 0.000 0.818 94 A HN 0.402 nan 8.150 nan 0.000 0.445 95 K N 0.030 120.055 120.400 -0.625 0.000 2.103 95 K HA -0.160 4.156 4.320 -0.007 0.000 0.204 95 K C 2.103 178.262 176.600 -0.736 0.000 1.052 95 K CA 1.625 57.088 56.287 -1.374 0.000 0.945 95 K CB -0.240 31.390 32.500 -1.452 0.000 0.722 95 K HN 0.443 nan 8.250 nan 0.000 0.443 96 K N -0.266 119.798 120.400 -0.559 0.000 2.113 96 K HA -0.189 4.127 4.320 -0.007 0.000 0.208 96 K C 0.814 177.059 176.600 -0.591 0.000 1.047 96 K CA 1.608 57.545 56.287 -0.582 0.000 0.928 96 K CB -0.092 31.988 32.500 -0.700 0.000 0.716 96 K HN 0.209 nan 8.250 nan 0.000 0.446 97 Y N 0.415 120.612 120.300 -0.172 0.000 2.555 97 Y HA 0.207 4.753 4.550 -0.007 0.000 0.259 97 Y C -0.016 175.845 175.900 -0.065 0.000 1.179 97 Y CA -0.437 57.603 58.100 -0.100 0.000 1.230 97 Y CB -0.250 38.167 38.460 -0.073 0.000 1.146 97 Y HN 0.165 nan 8.280 nan 0.000 0.526 98 N N 1.873 120.567 118.700 -0.009 0.000 2.705 98 N HA -0.198 4.538 4.740 -0.007 0.000 0.255 98 N C -1.058 174.579 175.510 0.211 0.000 1.008 98 N CA 0.214 53.333 53.050 0.116 0.000 0.742 98 N CB -0.338 38.211 38.487 0.103 0.000 0.906 98 N HN 0.122 nan 8.380 nan 0.000 0.541 99 K N 1.186 121.743 120.400 0.262 0.000 2.203 99 K HA 0.324 4.640 4.320 -0.007 0.000 0.251 99 K C 0.171 176.938 176.600 0.278 0.000 0.944 99 K CA -0.717 55.684 56.287 0.191 0.000 0.829 99 K CB 0.857 33.427 32.500 0.116 0.000 1.125 99 K HN 0.172 nan 8.250 nan 0.000 0.430 100 N N 1.534 120.265 118.700 0.052 0.000 2.381 100 N HA 0.053 4.789 4.740 -0.007 0.000 0.241 100 N C -0.419 175.097 175.510 0.011 0.000 1.279 100 N CA 0.530 53.534 53.050 -0.076 0.000 0.896 100 N CB 0.327 38.677 38.487 -0.227 0.000 1.118 100 N HN 0.449 nan 8.380 nan 0.000 0.438 101 Y N -2.336 117.872 120.300 -0.153 0.000 2.588 101 Y HA 0.740 5.286 4.550 -0.007 0.000 0.343 101 Y C -1.511 174.283 175.900 -0.177 0.000 1.065 101 Y CA -1.444 56.582 58.100 -0.124 0.000 1.038 101 Y CB 0.981 39.444 38.460 0.004 0.000 1.297 101 Y HN 0.458 nan 8.280 nan 0.000 0.467 102 A N 3.033 125.845 122.820 -0.014 0.000 2.375 102 A HA 0.710 5.026 4.320 -0.007 0.000 0.295 102 A C -1.447 176.271 177.584 0.224 0.000 1.066 102 A CA -0.702 51.296 52.037 -0.064 0.000 0.722 102 A CB 0.573 19.404 19.000 -0.282 0.000 1.206 102 A HN 0.764 nan 8.150 nan 0.000 0.435 103 I N 2.848 123.598 120.570 0.301 0.000 2.395 103 I HA 0.333 4.499 4.170 -0.007 0.000 0.289 103 I C -0.449 175.837 176.117 0.281 0.000 1.023 103 I CA -0.096 61.380 61.300 0.294 0.000 1.350 103 I CB 1.153 39.326 38.000 0.289 0.000 1.409 103 I HN 0.483 nan 8.210 nan 0.000 0.507 104 I N 6.815 127.531 120.570 0.243 0.000 2.410 104 I HA 0.168 4.334 4.170 -0.007 0.000 0.286 104 I C -1.036 175.175 176.117 0.157 0.000 1.009 104 I CA -0.817 60.597 61.300 0.191 0.000 1.111 104 I CB 1.422 39.517 38.000 0.158 0.000 1.262 104 I HN 0.446 nan 8.210 nan 0.000 0.443 105 Y N 8.078 128.380 120.300 0.004 0.000 2.367 105 Y HA 0.509 5.055 4.550 -0.007 0.000 0.342 105 Y C -1.022 174.833 175.900 -0.075 0.000 0.979 105 Y CA -1.012 57.087 58.100 -0.002 0.000 1.161 105 Y CB 0.683 39.166 38.460 0.039 0.000 1.155 105 Y HN 0.356 nan 8.280 nan 0.000 0.503 106 L N 7.941 129.042 121.223 -0.205 0.000 2.275 106 L HA 0.497 4.833 4.340 -0.007 0.000 0.288 106 L C -0.537 176.020 176.870 -0.521 0.000 1.046 106 L CA -0.756 53.853 54.840 -0.386 0.000 0.805 106 L CB 1.194 43.084 42.059 -0.283 0.000 1.193 106 L HN 0.611 nan 8.230 nan 0.000 0.426 107 K N 2.551 122.642 120.400 -0.516 0.000 2.395 107 K HA 0.988 5.304 4.320 -0.007 0.000 0.247 107 K C -1.240 175.265 176.600 -0.158 0.000 0.973 107 K CA -0.963 55.097 56.287 -0.377 0.000 0.828 107 K CB 2.822 35.017 32.500 -0.508 0.000 1.272 107 K HN 0.557 nan 8.250 nan 0.000 0.439 108 A N 0.525 123.319 122.820 -0.043 0.000 2.605 108 A HA 0.504 4.820 4.320 -0.007 0.000 0.294 108 A C -0.741 176.907 177.584 0.106 0.000 1.062 108 A CA -0.832 51.213 52.037 0.013 0.000 0.682 108 A CB 1.150 20.154 19.000 0.006 0.000 1.278 108 A HN 0.848 nan 8.150 nan 0.000 0.410 109 S N 0.706 116.451 115.700 0.075 0.000 2.576 109 S HA 0.243 4.709 4.470 -0.007 0.000 0.272 109 S C 1.139 175.717 174.600 -0.036 0.000 1.352 109 S CA 0.201 58.445 58.200 0.072 0.000 1.021 109 S CB 0.432 63.637 63.200 0.008 0.000 0.887 109 S HN 1.743 nan 8.310 nan 0.000 0.542 110 L N 1.008 122.029 121.223 -0.336 0.000 2.042 110 L HA -0.107 4.229 4.340 -0.007 0.000 0.210 110 L C 2.115 178.833 176.870 -0.252 0.000 1.076 110 L CA 2.092 56.583 54.840 -0.581 0.000 0.749 110 L CB -1.362 40.084 42.059 -1.022 0.000 0.893 110 L HN 0.968 nan 8.230 nan 0.000 0.432 111 D N -1.118 119.178 120.400 -0.173 0.000 2.144 111 D HA -0.136 4.500 4.640 -0.007 0.000 0.200 111 D C 2.077 178.338 176.300 -0.065 0.000 0.978 111 D CA 1.392 55.331 54.000 -0.101 0.000 0.833 111 D CB 0.381 41.139 40.800 -0.071 0.000 0.961 111 D HN 0.301 nan 8.370 nan 0.000 0.470 112 V N 1.094 120.979 119.914 -0.050 0.000 2.453 112 V HA -0.198 3.918 4.120 -0.007 0.000 0.247 112 V C 2.717 178.800 176.094 -0.019 0.000 1.048 112 V CA 0.831 63.117 62.300 -0.024 0.000 1.049 112 V CB -0.362 31.455 31.823 -0.009 0.000 0.672 112 V HN 0.213 nan 8.190 nan 0.000 0.457 113 L N -0.453 120.756 121.223 -0.024 0.000 2.042 113 L HA -0.190 4.146 4.340 -0.007 0.000 0.210 113 L C 2.455 179.313 176.870 -0.021 0.000 1.076 113 L CA 1.378 56.211 54.840 -0.011 0.000 0.749 113 L CB -0.618 41.448 42.059 0.012 0.000 0.893 113 L HN 0.245 nan 8.230 nan 0.000 0.432 114 I N -0.163 120.382 120.570 -0.042 0.000 2.226 114 I HA -0.235 3.931 4.170 -0.007 0.000 0.245 114 I C 2.674 178.777 176.117 -0.023 0.000 1.100 114 I CA 1.544 62.822 61.300 -0.035 0.000 1.374 114 I CB -1.122 36.848 38.000 -0.050 0.000 1.057 114 I HN 0.325 nan 8.210 nan 0.000 0.413 115 R N 0.561 121.047 120.500 -0.022 0.000 2.092 115 R HA -0.083 4.253 4.340 -0.007 0.000 0.231 115 R C 2.428 178.725 176.300 -0.006 0.000 1.119 115 R CA 0.891 56.983 56.100 -0.013 0.000 0.970 115 R CB -0.268 30.025 30.300 -0.012 0.000 0.864 115 R HN 0.385 nan 8.270 nan 0.000 0.440 116 R N 0.440 120.938 120.500 -0.003 0.000 2.081 116 R HA -0.108 4.228 4.340 -0.007 0.000 0.235 116 R C 2.065 178.367 176.300 0.003 0.000 1.131 116 R CA 1.513 57.615 56.100 0.004 0.000 0.960 116 R CB -0.385 29.920 30.300 0.009 0.000 0.856 116 R HN 0.173 nan 8.270 nan 0.000 0.436 117 N N 1.035 119.735 118.700 -0.001 0.000 2.043 117 N HA -0.137 4.599 4.740 -0.007 0.000 0.193 117 N C 1.623 177.132 175.510 -0.002 0.000 1.037 117 N CA 1.388 54.437 53.050 -0.002 0.000 0.851 117 N CB -0.102 38.381 38.487 -0.007 0.000 1.027 117 N HN 0.099 nan 8.380 nan 0.000 0.422 118 I N 0.413 120.981 120.570 -0.004 0.000 2.127 118 I HA -0.262 3.903 4.170 -0.007 0.000 0.241 118 I C 2.232 178.349 176.117 0.000 0.000 1.075 118 I CA 1.235 62.533 61.300 -0.003 0.000 1.334 118 I CB -0.388 37.609 38.000 -0.005 0.000 1.040 118 I HN 0.224 nan 8.210 nan 0.000 0.405 119 E N 0.919 121.120 120.200 0.002 0.000 2.113 119 E HA -0.276 4.070 4.350 -0.007 0.000 0.210 119 E C 2.039 178.643 176.600 0.006 0.000 1.040 119 E CA 1.780 58.182 56.400 0.005 0.000 0.847 119 E CB -0.078 29.626 29.700 0.007 0.000 0.755 119 E HN 0.361 nan 8.360 nan 0.000 0.459 120 R N -1.727 118.778 120.500 0.007 0.000 2.319 120 R HA 0.208 4.544 4.340 -0.007 0.000 0.204 120 R C 0.983 177.288 176.300 0.008 0.000 0.954 120 R CA 0.552 56.657 56.100 0.009 0.000 1.066 120 R CB 0.578 30.885 30.300 0.012 0.000 0.991 120 R HN 0.302 nan 8.270 nan 0.000 0.486 121 G N 1.194 109.997 108.800 0.005 0.000 2.168 121 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.197 121 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.197 121 G C 0.045 174.946 174.900 0.002 0.000 0.997 121 G CA -0.102 45.000 45.100 0.004 0.000 0.658 121 G HN 0.378 nan 8.290 nan 0.000 0.513 122 E N -0.859 119.341 120.200 -0.000 0.000 2.320 122 E HA -0.289 4.056 4.350 -0.007 0.000 0.234 122 E C 1.598 178.195 176.600 -0.005 0.000 1.183 122 E CA 1.252 57.651 56.400 -0.003 0.000 0.713 122 E CB -0.660 29.039 29.700 -0.003 0.000 1.226 122 E HN 0.596 nan 8.360 nan 0.000 0.382 123 K N -0.376 120.021 120.400 -0.005 0.000 2.147 123 K HA 0.063 4.379 4.320 -0.007 0.000 0.205 123 K C 0.903 177.491 176.600 -0.021 0.000 1.049 123 K CA 1.246 57.528 56.287 -0.009 0.000 0.936 123 K CB 0.162 32.660 32.500 -0.004 0.000 0.722 123 K HN 0.365 nan 8.250 nan 0.000 0.446 124 I N 1.619 122.174 120.570 -0.024 0.000 2.412 124 I HA 0.219 4.385 4.170 -0.007 0.000 0.296 124 I C -2.431 173.673 176.117 -0.023 0.000 0.987 124 I CA -3.105 58.174 61.300 -0.035 0.000 1.180 124 I CB 1.738 39.712 38.000 -0.043 0.000 1.340 124 I HN -0.235 nan 8.210 nan 0.000 0.455 125 P HA 0.044 nan 4.420 nan 0.000 0.265 125 P C 0.055 177.349 177.300 -0.010 0.000 1.193 125 P CA 0.059 63.153 63.100 -0.010 0.000 0.765 125 P CB 0.440 32.136 31.700 -0.006 0.000 0.823 126 N N 2.340 121.035 118.700 -0.008 0.000 2.137 126 N HA -0.184 4.552 4.740 -0.007 0.000 0.190 126 N C 1.230 176.736 175.510 -0.006 0.000 1.017 126 N CA 1.521 54.565 53.050 -0.010 0.000 0.859 126 N CB -0.344 38.136 38.487 -0.012 0.000 1.002 126 N HN 0.500 nan 8.380 nan 0.000 0.428 127 E N 0.123 120.322 120.200 -0.001 0.000 2.153 127 E HA -0.057 4.288 4.350 -0.007 0.000 0.194 127 E C 2.035 178.640 176.600 0.009 0.000 0.988 127 E CA 0.375 56.778 56.400 0.005 0.000 0.811 127 E CB -0.186 29.519 29.700 0.008 0.000 0.746 127 E HN 0.123 nan 8.360 nan 0.000 0.466 128 V N 0.739 120.654 119.914 0.001 0.000 2.379 128 V HA -0.178 3.938 4.120 -0.007 0.000 0.245 128 V C 2.117 178.212 176.094 0.002 0.000 1.044 128 V CA 1.173 63.469 62.300 -0.006 0.000 1.036 128 V CB -0.362 31.444 31.823 -0.027 0.000 0.664 128 V HN 0.281 nan 8.190 nan 0.000 0.453 129 I N 0.039 120.610 120.570 0.003 0.000 2.208 129 I HA -0.316 3.850 4.170 -0.007 0.000 0.245 129 I C 2.531 178.690 176.117 0.070 0.000 1.097 129 I CA 1.816 63.130 61.300 0.024 0.000 1.363 129 I CB -0.566 37.439 38.000 0.008 0.000 1.051 129 I HN 0.343 nan 8.210 nan 0.000 0.413 130 K N 0.762 121.188 120.400 0.043 0.000 2.057 130 K HA -0.209 4.107 4.320 -0.007 0.000 0.207 130 K C 2.231 178.904 176.600 0.123 0.000 1.049 130 K CA 1.337 57.657 56.287 0.055 0.000 0.931 130 K CB -0.159 32.350 32.500 0.015 0.000 0.714 130 K HN 0.205 nan 8.250 nan 0.000 0.440 131 K N 0.633 121.088 120.400 0.091 0.000 2.103 131 K HA -0.021 4.295 4.320 -0.007 0.000 0.204 131 K C 2.134 178.825 176.600 0.151 0.000 1.052 131 K CA 1.052 57.401 56.287 0.103 0.000 0.945 131 K CB 0.072 32.608 32.500 0.059 0.000 0.722 131 K HN 0.101 nan 8.250 nan 0.000 0.443 132 M N -0.648 119.035 119.600 0.137 0.000 2.117 132 M HA -0.204 4.272 4.480 -0.007 0.000 0.262 132 M C 1.982 178.476 176.300 0.322 0.000 1.065 132 M CA 1.541 56.965 55.300 0.206 0.000 1.114 132 M CB -0.390 32.251 32.600 0.067 0.000 1.361 132 M HN 0.183 nan 8.290 nan 0.000 0.408 133 Y N 1.467 121.843 120.300 0.128 0.000 2.145 133 Y HA -0.270 4.276 4.550 -0.007 0.000 0.286 133 Y C 2.177 178.165 175.900 0.147 0.000 1.145 133 Y CA 1.977 60.149 58.100 0.120 0.000 1.148 133 Y CB -0.133 38.366 38.460 0.064 0.000 0.981 133 Y HN 0.245 nan 8.280 nan 0.000 0.507 134 E N -0.134 120.263 120.200 0.328 0.000 2.049 134 E HA -0.237 4.109 4.350 -0.007 0.000 0.198 134 E C 1.836 178.515 176.600 0.131 0.000 1.007 134 E CA 1.489 58.013 56.400 0.208 0.000 0.809 134 E CB -0.160 29.642 29.700 0.170 0.000 0.749 134 E HN 0.348 nan 8.360 nan 0.000 0.450 135 K N 0.317 120.822 120.400 0.174 0.000 2.444 135 K HA 0.044 4.360 4.320 -0.007 0.000 0.193 135 K C 0.318 176.973 176.600 0.092 0.000 1.024 135 K CA -0.188 56.189 56.287 0.150 0.000 1.077 135 K CB -0.133 32.491 32.500 0.208 0.000 0.833 135 K HN 0.023 nan 8.250 nan 0.000 0.517 136 F N 3.035 122.914 119.950 -0.118 0.000 2.578 136 F HA -0.032 4.491 4.527 -0.007 0.000 0.376 136 F C 0.066 175.650 175.800 -0.359 0.000 1.085 136 F CA -0.464 57.286 58.000 -0.417 0.000 1.260 136 F CB 0.345 39.140 39.000 -0.341 0.000 1.095 136 F HN -0.094 nan 8.300 nan 0.000 0.573 137 D N 6.366 126.158 120.400 -1.014 0.000 2.359 137 D HA 0.102 4.738 4.640 -0.007 0.000 0.230 137 D C -0.142 175.288 176.300 -1.450 0.000 1.118 137 D CA -0.153 53.296 54.000 -0.917 0.000 0.844 137 D CB 0.676 41.128 40.800 -0.580 0.000 1.059 137 D HN 0.569 nan 8.370 nan 0.000 0.493 138 E N 2.639 122.200 120.200 -1.065 0.000 2.413 138 E HA 0.083 4.429 4.350 -0.007 0.000 0.263 138 E C -2.065 174.084 176.600 -0.752 0.000 1.015 138 E CA -1.280 54.529 56.400 -0.984 0.000 0.916 138 E CB 0.221 29.611 29.700 -0.517 0.000 0.947 138 E HN 0.139 nan 8.360 nan 0.000 0.440 139 P HA -0.042 nan 4.420 nan 0.000 0.264 139 P C 0.550 177.668 177.300 -0.304 0.000 1.183 139 P CA 0.736 63.592 63.100 -0.407 0.000 0.763 139 P CB 0.424 31.956 31.700 -0.280 0.000 0.807 140 G N 2.555 111.193 108.800 -0.269 0.000 2.157 140 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.248 140 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.248 140 G C 1.022 175.776 174.900 -0.243 0.000 0.979 140 G CA 0.557 45.517 45.100 -0.234 0.000 0.650 140 G HN 0.679 nan 8.290 nan 0.000 0.529 141 K N 0.164 120.399 120.400 -0.276 0.000 2.097 141 K HA 0.066 4.382 4.320 -0.007 0.000 0.206 141 K C 2.177 178.613 176.600 -0.273 0.000 1.049 141 K CA 1.771 57.903 56.287 -0.259 0.000 0.933 141 K CB -0.167 32.164 32.500 -0.282 0.000 0.717 141 K HN 0.293 nan 8.250 nan 0.000 0.442 142 K N -0.919 119.273 120.400 -0.346 0.000 2.240 142 K HA 0.198 4.514 4.320 -0.007 0.000 0.202 142 K C -0.347 175.877 176.600 -0.627 0.000 1.053 142 K CA 0.621 56.598 56.287 -0.518 0.000 0.973 142 K CB 0.402 32.467 32.500 -0.726 0.000 0.924 142 K HN 0.078 nan 8.250 nan 0.000 0.477 143 Y N 0.073 120.094 120.300 -0.466 0.000 2.429 143 Y HA 0.286 4.832 4.550 -0.007 0.000 0.342 143 Y C 0.872 176.417 175.900 -0.591 0.000 1.004 143 Y CA -0.946 56.781 58.100 -0.621 0.000 1.075 143 Y CB 1.747 39.416 38.460 -1.319 0.000 1.214 143 Y HN -0.292 nan 8.280 nan 0.000 0.455 144 K N 2.322 122.614 120.400 -0.180 0.000 2.148 144 K HA -0.113 4.203 4.320 -0.007 0.000 0.204 144 K C 1.634 178.249 176.600 0.024 0.000 1.050 144 K CA 1.572 57.821 56.287 -0.065 0.000 0.942 144 K CB -0.120 32.399 32.500 0.031 0.000 0.724 144 K HN 0.861 nan 8.250 nan 0.000 0.446 145 W N -0.384 121.004 121.300 0.146 0.000 2.525 145 W HA -0.031 4.624 4.660 -0.007 0.000 0.259 145 W C 0.390 177.024 176.519 0.192 0.000 1.253 145 W CA 0.512 57.958 57.345 0.169 0.000 1.262 145 W CB -0.363 29.177 29.460 0.133 0.000 1.122 145 W HN 0.026 nan 8.180 nan 0.000 0.607 146 D N 1.039 121.342 120.400 -0.163 0.000 2.340 146 D HA -0.047 4.589 4.640 -0.007 0.000 0.220 146 D C 0.483 176.766 176.300 -0.028 0.000 1.039 146 D CA 0.280 54.186 54.000 -0.157 0.000 0.866 146 D CB 0.081 40.480 40.800 -0.669 0.000 0.913 146 D HN 0.038 nan 8.370 nan 0.000 0.523 147 E N 1.677 121.878 120.200 0.002 0.000 2.344 147 E HA 0.130 4.476 4.350 -0.007 0.000 0.270 147 E C -2.178 174.478 176.600 0.092 0.000 1.021 147 E CA -1.695 54.711 56.400 0.011 0.000 0.887 147 E CB 0.286 29.990 29.700 0.007 0.000 0.997 147 E HN 0.198 nan 8.360 nan 0.000 0.429 148 P HA -0.089 nan 4.420 nan 0.000 0.263 148 P C 0.222 177.629 177.300 0.178 0.000 1.195 148 P CA 0.133 63.329 63.100 0.159 0.000 0.762 148 P CB 0.170 31.969 31.700 0.164 0.000 0.799 149 F N 4.411 124.393 119.950 0.052 0.000 2.171 149 F HA -0.014 4.509 4.527 -0.007 0.000 0.300 149 F C 0.195 176.018 175.800 0.038 0.000 1.090 149 F CA 1.615 59.628 58.000 0.022 0.000 1.293 149 F CB 0.166 39.174 39.000 0.013 0.000 1.013 149 F HN 0.117 nan 8.300 nan 0.000 0.486 150 L N 0.666 121.920 121.223 0.051 0.000 2.422 150 L HA 0.436 4.772 4.340 -0.007 0.000 0.264 150 L C -0.842 176.038 176.870 0.018 0.000 0.984 150 L CA -1.120 53.681 54.840 -0.065 0.000 0.819 150 L CB 2.053 44.109 42.059 -0.005 0.000 1.330 150 L HN -0.158 nan 8.230 nan 0.000 0.410 151 I N 4.405 124.956 120.570 -0.032 0.000 2.389 151 I HA 0.449 4.615 4.170 -0.007 0.000 0.288 151 I C -0.788 175.251 176.117 -0.130 0.000 0.999 151 I CA -0.610 60.664 61.300 -0.044 0.000 1.129 151 I CB 1.778 39.778 38.000 -0.000 0.000 1.288 151 I HN 0.261 nan 8.210 nan 0.000 0.444 152 I N 4.816 125.260 120.570 -0.210 0.000 2.406 152 I HA 0.243 4.409 4.170 -0.007 0.000 0.290 152 I C -0.181 175.807 176.117 -0.215 0.000 0.999 152 I CA -0.407 60.776 61.300 -0.195 0.000 1.124 152 I CB 1.676 39.543 38.000 -0.223 0.000 1.289 152 I HN 0.498 nan 8.210 nan 0.000 0.441 153 D N 5.075 125.388 120.400 -0.145 0.000 2.393 153 D HA 0.085 4.721 4.640 -0.007 0.000 0.232 153 D C 1.200 177.454 176.300 -0.076 0.000 1.192 153 D CA -0.024 53.907 54.000 -0.115 0.000 0.882 153 D CB 1.073 41.827 40.800 -0.078 0.000 1.038 153 D HN 0.658 nan 8.370 nan 0.000 0.499 154 T N -0.590 113.921 114.554 -0.072 0.000 3.194 154 T HA -0.086 4.260 4.350 -0.007 0.000 0.251 154 T C 1.493 176.193 174.700 0.001 0.000 1.132 154 T CA 0.656 62.746 62.100 -0.017 0.000 1.028 154 T CB -0.270 68.595 68.868 -0.005 0.000 0.976 154 T HN 0.338 nan 8.240 nan 0.000 0.535 155 T N -1.647 112.899 114.554 -0.013 0.000 3.129 155 T HA 0.305 4.651 4.350 -0.007 0.000 0.251 155 T C 0.509 175.209 174.700 0.000 0.000 1.117 155 T CA -0.272 61.827 62.100 -0.002 0.000 1.034 155 T CB -0.086 68.779 68.868 -0.005 0.000 0.968 155 T HN 0.387 nan 8.240 nan 0.000 0.526 156 K N 0.749 121.145 120.400 -0.005 0.000 2.352 156 K HA 0.508 4.824 4.320 -0.007 0.000 0.240 156 K C -1.143 175.460 176.600 0.005 0.000 1.017 156 K CA -1.085 55.200 56.287 -0.003 0.000 0.851 156 K CB 1.040 33.530 32.500 -0.017 0.000 1.261 156 K HN -0.013 nan 8.250 nan 0.000 0.451 157 D N 0.972 121.376 120.400 0.007 0.000 2.362 157 D HA 0.215 4.851 4.640 -0.007 0.000 0.242 157 D C -0.372 175.917 176.300 -0.018 0.000 1.132 157 D CA 0.255 54.265 54.000 0.018 0.000 0.907 157 D CB 0.564 41.378 40.800 0.024 0.000 1.195 157 D HN 0.242 nan 8.370 nan 0.000 0.429 158 I N 1.167 121.715 120.570 -0.037 0.000 2.436 158 I HA 0.089 4.255 4.170 -0.007 0.000 0.289 158 I C -0.179 175.806 176.117 -0.220 0.000 1.010 158 I CA -0.802 60.379 61.300 -0.198 0.000 1.098 158 I CB 1.838 39.595 38.000 -0.405 0.000 1.266 158 I HN 0.090 nan 8.210 nan 0.000 0.434 159 D N 6.009 126.294 120.400 -0.193 0.000 2.468 159 D HA 0.162 4.798 4.640 -0.007 0.000 0.218 159 D C 0.647 176.877 176.300 -0.117 0.000 1.155 159 D CA -0.086 53.863 54.000 -0.086 0.000 0.924 159 D CB 0.355 41.132 40.800 -0.040 0.000 1.029 159 D HN 0.286 nan 8.370 nan 0.000 0.515 160 F N 1.944 121.897 119.950 0.005 0.000 2.293 160 F HA -0.041 4.483 4.527 -0.006 0.000 0.300 160 F C 2.024 177.822 175.800 -0.004 0.000 1.086 160 F CA 0.691 58.678 58.000 -0.022 0.000 1.375 160 F CB -0.278 38.675 39.000 -0.079 0.000 1.045 160 F HN 0.372 nan 8.300 nan 0.000 0.516 161 N N -0.224 118.567 118.700 0.151 0.000 2.142 161 N HA -0.201 4.535 4.740 -0.007 0.000 0.186 161 N C 1.765 177.321 175.510 0.077 0.000 1.023 161 N CA 1.044 54.151 53.050 0.094 0.000 0.852 161 N CB -0.123 38.402 38.487 0.064 0.000 0.998 161 N HN 0.099 nan 8.380 nan 0.000 0.424 162 E N 1.131 121.364 120.200 0.054 0.000 2.106 162 E HA -0.033 4.313 4.350 -0.007 0.000 0.192 162 E C 1.669 178.311 176.600 0.070 0.000 0.984 162 E CA 0.855 57.281 56.400 0.044 0.000 0.806 162 E CB -0.088 29.618 29.700 0.011 0.000 0.750 162 E HN 0.344 nan 8.360 nan 0.000 0.458 163 I N 0.222 120.837 120.570 0.075 0.000 2.202 163 I HA -0.255 3.911 4.170 -0.007 0.000 0.242 163 I C 2.348 178.592 176.117 0.212 0.000 1.091 163 I CA 1.086 62.472 61.300 0.142 0.000 1.368 163 I CB -0.405 37.673 38.000 0.130 0.000 1.058 163 I HN 0.177 nan 8.210 nan 0.000 0.410 164 A N 0.863 123.792 122.820 0.182 0.000 1.908 164 A HA -0.285 4.031 4.320 -0.007 0.000 0.218 164 A C 2.399 180.087 177.584 0.174 0.000 1.181 164 A CA 2.132 54.273 52.037 0.174 0.000 0.627 164 A CB -0.604 18.456 19.000 0.100 0.000 0.818 164 A HN 0.421 nan 8.150 nan 0.000 0.445 165 K N -0.030 120.452 120.400 0.137 0.000 2.026 165 K HA -0.183 4.132 4.320 -0.007 0.000 0.208 165 K C 1.963 178.664 176.600 0.170 0.000 1.048 165 K CA 1.720 58.082 56.287 0.125 0.000 0.929 165 K CB -0.235 32.317 32.500 0.086 0.000 0.713 165 K HN 0.440 nan 8.250 nan 0.000 0.439 166 K N 0.611 121.130 120.400 0.199 0.000 2.057 166 K HA -0.112 4.204 4.320 -0.007 0.000 0.207 166 K C 2.222 179.077 176.600 0.424 0.000 1.049 166 K CA 1.571 58.032 56.287 0.289 0.000 0.931 166 K CB -0.173 32.465 32.500 0.230 0.000 0.714 166 K HN 0.189 nan 8.250 nan 0.000 0.440 167 L N 0.648 122.111 121.223 0.401 0.000 2.093 167 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 167 L C 2.342 179.398 176.870 0.310 0.000 1.085 167 L CA 1.000 56.023 54.840 0.306 0.000 0.755 167 L CB -0.381 41.929 42.059 0.418 0.000 0.904 167 L HN 0.145 nan 8.230 nan 0.000 0.435 168 I N -0.292 120.493 120.570 0.358 0.000 2.315 168 I HA -0.248 3.918 4.170 -0.007 0.000 0.248 168 I C 2.460 178.700 176.117 0.206 0.000 1.117 168 I CA 1.208 62.716 61.300 0.347 0.000 1.404 168 I CB -0.218 37.911 38.000 0.214 0.000 1.071 168 I HN 0.272 nan 8.210 nan 0.000 0.419 169 E N 0.743 121.042 120.200 0.166 0.000 2.058 169 E HA -0.293 4.053 4.350 -0.007 0.000 0.194 169 E C 2.151 178.794 176.600 0.073 0.000 0.997 169 E CA 1.234 57.705 56.400 0.117 0.000 0.801 169 E CB -0.099 29.678 29.700 0.129 0.000 0.746 169 E HN 0.346 nan 8.360 nan 0.000 0.450 170 K N 0.784 121.212 120.400 0.047 0.000 2.097 170 K HA -0.140 4.176 4.320 -0.007 0.000 0.206 170 K C 2.277 178.788 176.600 -0.149 0.000 1.049 170 K CA 1.490 57.709 56.287 -0.114 0.000 0.933 170 K CB -0.041 32.202 32.500 -0.430 0.000 0.717 170 K HN 0.085 nan 8.250 nan 0.000 0.442 171 S N 0.276 115.914 115.700 -0.103 0.000 2.474 171 S HA -0.070 4.396 4.470 -0.007 0.000 0.235 171 S C 1.402 175.979 174.600 -0.038 0.000 0.997 171 S CA 0.799 58.918 58.200 -0.136 0.000 0.949 171 S CB -0.053 63.100 63.200 -0.079 0.000 0.766 171 S HN 0.264 nan 8.310 nan 0.000 0.517 172 K N 0.947 121.351 120.400 0.007 0.000 2.444 172 K HA 0.189 4.505 4.320 -0.007 0.000 0.193 172 K C 0.180 176.776 176.600 -0.007 0.000 1.024 172 K CA 0.160 56.459 56.287 0.020 0.000 1.077 172 K CB 0.185 32.711 32.500 0.044 0.000 0.833 172 K HN 0.614 nan 8.250 nan 0.000 0.517 173 E N 1.158 121.335 120.200 -0.039 0.000 2.374 173 E HA 0.116 4.462 4.350 -0.007 0.000 0.260 173 E C -0.124 176.443 176.600 -0.056 0.000 1.101 173 E CA -0.413 55.957 56.400 -0.050 0.000 0.907 173 E CB 0.964 30.619 29.700 -0.075 0.000 1.014 173 E HN -0.037 nan 8.360 nan 0.000 0.427 174 I N 3.532 124.075 120.570 -0.046 0.000 2.517 174 I HA 0.090 4.256 4.170 -0.007 0.000 0.285 174 I C -1.983 174.084 176.117 -0.082 0.000 1.106 174 I CA -2.029 59.248 61.300 -0.039 0.000 1.402 174 I CB -0.364 37.623 38.000 -0.021 0.000 1.399 174 I HN 0.173 nan 8.210 nan 0.000 0.535 175 P HA 0.190 nan 4.420 nan 0.000 0.269 175 P C -0.863 176.293 177.300 -0.239 0.000 1.215 175 P CA -0.135 62.844 63.100 -0.200 0.000 0.780 175 P CB 0.560 32.266 31.700 0.011 0.000 0.898 176 K N 2.037 122.121 120.400 -0.525 0.000 2.553 176 K HA 0.500 4.816 4.320 -0.007 0.000 0.250 176 K C -1.060 175.252 176.600 -0.480 0.000 0.953 176 K CA -0.367 55.731 56.287 -0.315 0.000 0.800 176 K CB 1.531 33.931 32.500 -0.166 0.000 1.243 176 K HN 0.279 nan 8.250 nan 0.000 0.435 190 I N 2.196 122.750 120.570 -0.027 0.000 2.252 190 I HA -0.031 4.135 4.170 -0.007 0.000 0.245 190 I C 1.942 178.034 176.117 -0.041 0.000 1.102 190 I CA 1.628 62.912 61.300 -0.027 0.000 1.385 190 I CB -0.453 37.540 38.000 -0.013 0.000 1.064 190 I HN 0.711 nan 8.210 nan 0.000 0.414 191 S N 0.137 115.814 115.700 -0.038 0.000 2.370 191 S HA -0.218 4.248 4.470 -0.007 0.000 0.226 191 S C 1.776 176.325 174.600 -0.086 0.000 1.033 191 S CA 1.924 60.101 58.200 -0.039 0.000 1.011 191 S CB -0.457 62.736 63.200 -0.012 0.000 0.852 191 S HN 0.528 nan 8.310 nan 0.000 0.457 192 D N 0.847 121.146 120.400 -0.170 0.000 2.117 192 D HA -0.071 4.565 4.640 -0.007 0.000 0.198 192 D C 1.956 178.004 176.300 -0.420 0.000 0.982 192 D CA 0.984 54.700 54.000 -0.473 0.000 0.828 192 D CB -0.344 40.095 40.800 -0.601 0.000 0.967 192 D HN 0.478 nan 8.370 nan 0.000 0.464 193 K N 0.581 120.851 120.400 -0.217 0.000 2.057 193 K HA -0.080 4.236 4.320 -0.007 0.000 0.207 193 K C 2.165 178.723 176.600 -0.070 0.000 1.049 193 K CA 0.826 57.042 56.287 -0.120 0.000 0.931 193 K CB -0.102 32.367 32.500 -0.052 0.000 0.714 193 K HN 0.083 nan 8.250 nan 0.000 0.440 194 I N 0.950 121.485 120.570 -0.057 0.000 2.315 194 I HA -0.233 3.933 4.170 -0.007 0.000 0.248 194 I C 2.046 178.137 176.117 -0.043 0.000 1.117 194 I CA 1.492 62.777 61.300 -0.027 0.000 1.404 194 I CB -0.365 37.632 38.000 -0.006 0.000 1.071 194 I HN 0.335 nan 8.210 nan 0.000 0.419 195 D N 1.153 121.529 120.400 -0.039 0.000 2.117 195 D HA -0.262 4.374 4.640 -0.007 0.000 0.197 195 D C 2.257 178.578 176.300 0.036 0.000 0.987 195 D CA 1.458 55.469 54.000 0.018 0.000 0.829 195 D CB 0.049 40.923 40.800 0.123 0.000 0.961 195 D HN 0.165 nan 8.370 nan 0.000 0.460 196 K N 0.097 120.514 120.400 0.029 0.000 2.025 196 K HA -0.154 4.162 4.320 -0.007 0.000 0.207 196 K C 1.790 178.410 176.600 0.034 0.000 1.049 196 K CA 1.167 57.508 56.287 0.090 0.000 0.933 196 K CB 0.020 32.584 32.500 0.107 0.000 0.714 196 K HN 0.018 nan 8.250 nan 0.000 0.438 197 E N 0.634 120.857 120.200 0.040 0.000 2.107 197 E HA -0.116 4.230 4.350 -0.007 0.000 0.191 197 E C 2.162 178.794 176.600 0.054 0.000 0.982 197 E CA 1.781 58.242 56.400 0.102 0.000 0.809 197 E CB -0.576 29.211 29.700 0.145 0.000 0.756 197 E HN 0.644 nan 8.360 nan 0.000 0.459 198 T N -0.378 114.125 114.554 -0.085 0.000 2.788 198 T HA -0.187 4.159 4.350 -0.007 0.000 0.268 198 T C 2.048 176.668 174.700 -0.133 0.000 1.044 198 T CA 1.390 63.311 62.100 -0.298 0.000 1.139 198 T CB -0.156 68.268 68.868 -0.740 0.000 0.867 198 T HN 0.107 nan 8.240 nan 0.000 0.454 199 R N 1.285 121.728 120.500 -0.095 0.000 2.075 199 R HA -0.049 4.287 4.340 -0.007 0.000 0.232 199 R C 2.501 178.755 176.300 -0.077 0.000 1.126 199 R CA 1.553 57.610 56.100 -0.071 0.000 0.963 199 R CB -0.252 29.991 30.300 -0.095 0.000 0.858 199 R HN 0.336 nan 8.270 nan 0.000 0.435 200 K N 0.910 121.239 120.400 -0.118 0.000 2.057 200 K HA -0.072 4.243 4.320 -0.007 0.000 0.207 200 K C 1.815 178.277 176.600 -0.230 0.000 1.049 200 K CA 1.696 57.802 56.287 -0.302 0.000 0.931 200 K CB -0.325 31.871 32.500 -0.506 0.000 0.714 200 K HN 0.289 nan 8.250 nan 0.000 0.440 201 I N -0.161 120.431 120.570 0.036 0.000 2.127 201 I HA -0.299 3.867 4.170 -0.007 0.000 0.241 201 I C 2.095 178.345 176.117 0.223 0.000 1.075 201 I CA 1.110 62.558 61.300 0.246 0.000 1.334 201 I CB -0.356 37.873 38.000 0.383 0.000 1.040 201 I HN -0.054 nan 8.210 nan 0.000 0.405 202 V N 0.354 120.382 119.914 0.189 0.000 2.278 202 V HA -0.359 3.756 4.120 -0.007 0.000 0.251 202 V C 2.557 178.701 176.094 0.083 0.000 1.062 202 V CA 2.467 64.836 62.300 0.116 0.000 1.038 202 V CB -0.649 31.241 31.823 0.111 0.000 0.646 202 V HN 0.413 nan 8.190 nan 0.000 0.447 203 S N -0.879 114.830 115.700 0.016 0.000 2.382 203 S HA -0.242 4.224 4.470 -0.007 0.000 0.228 203 S C 1.996 176.594 174.600 -0.002 0.000 1.027 203 S CA 1.742 59.928 58.200 -0.023 0.000 0.991 203 S CB -0.260 62.881 63.200 -0.098 0.000 0.823 203 S HN 0.753 nan 8.310 nan 0.000 0.469 204 E N 0.098 120.302 120.200 0.007 0.000 2.152 204 E HA -0.076 4.270 4.350 -0.007 0.000 0.192 204 E C 1.547 178.190 176.600 0.071 0.000 0.983 204 E CA 0.957 57.375 56.400 0.030 0.000 0.818 204 E CB -0.228 29.503 29.700 0.053 0.000 0.758 204 E HN 0.641 nan 8.360 nan 0.000 0.467 205 Y N 0.015 120.309 120.300 -0.009 0.000 2.200 205 Y HA -0.106 4.441 4.550 -0.006 0.000 0.290 205 Y C 2.072 177.963 175.900 -0.014 0.000 1.137 205 Y CA 1.245 59.336 58.100 -0.015 0.000 1.163 205 Y CB -0.007 38.427 38.460 -0.043 0.000 0.988 205 Y HN 0.063 nan 8.280 nan 0.000 0.518 206 I N -0.154 120.502 120.570 0.144 0.000 2.208 206 I HA -0.350 3.815 4.170 -0.007 0.000 0.245 206 I C 2.134 178.273 176.117 0.036 0.000 1.097 206 I CA 1.259 62.603 61.300 0.074 0.000 1.363 206 I CB -0.223 37.806 38.000 0.048 0.000 1.051 206 I HN 0.152 nan 8.210 nan 0.000 0.413 207 K N -0.118 120.294 120.400 0.020 0.000 2.007 207 K HA -0.052 4.263 4.320 -0.007 0.000 0.206 207 K C 2.312 178.906 176.600 -0.010 0.000 1.047 207 K CA 1.231 57.519 56.287 0.002 0.000 0.937 207 K CB -0.822 31.675 32.500 -0.005 0.000 0.718 207 K HN 0.117 nan 8.250 nan 0.000 0.438 208 S N 1.018 116.699 115.700 -0.032 0.000 2.370 208 S HA -0.126 4.340 4.470 -0.007 0.000 0.226 208 S C 1.557 176.122 174.600 -0.058 0.000 1.033 208 S CA 1.508 59.670 58.200 -0.062 0.000 1.011 208 S CB 0.049 63.170 63.200 -0.130 0.000 0.852 208 S HN 0.106 nan 8.310 nan 0.000 0.457 209 K N 1.131 121.502 120.400 -0.047 0.000 2.459 209 K HA 0.231 4.547 4.320 -0.007 0.000 0.193 209 K C 0.178 176.780 176.600 0.004 0.000 1.030 209 K CA 0.095 56.371 56.287 -0.018 0.000 1.026 209 K CB -0.132 32.379 32.500 0.019 0.000 0.809 209 K HN 0.326 nan 8.250 nan 0.000 0.504 210 K N 1.006 121.409 120.400 0.005 0.000 3.730 210 K HA -0.201 4.115 4.320 -0.007 0.000 0.276 210 K C -0.781 175.831 176.600 0.020 0.000 0.904 210 K CA 0.012 56.305 56.287 0.011 0.000 0.741 210 K CB -1.255 31.248 32.500 0.006 0.000 1.542 210 K HN -0.034 nan 8.250 nan 0.000 0.446 211 L N 1.806 123.048 121.223 0.031 0.000 2.456 211 L HA 0.011 4.347 4.340 -0.007 0.000 0.272 211 L C 1.183 178.071 176.870 0.031 0.000 1.189 211 L CA 0.132 54.996 54.840 0.040 0.000 0.846 211 L CB 0.143 42.233 42.059 0.053 0.000 1.111 211 L HN 0.376 nan 8.230 nan 0.000 0.475 212 D N 1.659 122.078 120.400 0.031 0.000 2.384 212 D HA 0.078 4.714 4.640 -0.007 0.000 0.244 212 D C 0.914 177.230 176.300 0.026 0.000 1.251 212 D CA -0.207 53.807 54.000 0.025 0.000 0.961 212 D CB 0.419 41.233 40.800 0.023 0.000 1.116 212 D HN 0.589 nan 8.370 nan 0.000 0.484 213 K N -0.415 119.998 120.400 0.021 0.000 2.211 213 K HA -0.176 4.140 4.320 -0.007 0.000 0.203 213 K C 0.650 177.265 176.600 0.025 0.000 1.050 213 K CA 1.389 57.688 56.287 0.020 0.000 0.945 213 K CB -0.182 32.326 32.500 0.014 0.000 0.732 213 K HN 0.314 nan 8.250 nan 0.000 0.451 214 D N 0.792 121.209 120.400 0.029 0.000 2.162 214 D HA -0.039 4.596 4.640 -0.007 0.000 0.203 214 D C 1.704 178.034 176.300 0.050 0.000 0.967 214 D CA 0.777 54.798 54.000 0.036 0.000 0.840 214 D CB 0.207 41.028 40.800 0.034 0.000 0.972 214 D HN 0.078 nan 8.370 nan 0.000 0.482 215 K N 0.425 120.859 120.400 0.057 0.000 2.148 215 K HA -0.016 4.300 4.320 -0.007 0.000 0.204 215 K C 2.075 178.709 176.600 0.056 0.000 1.050 215 K CA 0.434 56.769 56.287 0.079 0.000 0.942 215 K CB -0.196 32.353 32.500 0.081 0.000 0.724 215 K HN 0.318 nan 8.250 nan 0.000 0.446 216 I N 1.256 121.850 120.570 0.039 0.000 2.226 216 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 216 I C 2.354 178.480 176.117 0.015 0.000 1.100 216 I CA 1.264 62.579 61.300 0.025 0.000 1.374 216 I CB -0.284 37.729 38.000 0.022 0.000 1.057 216 I HN 0.086 nan 8.210 nan 0.000 0.413 217 K N 1.530 121.943 120.400 0.021 0.000 2.155 217 K HA -0.139 4.177 4.320 -0.007 0.000 0.203 217 K C 1.704 178.310 176.600 0.009 0.000 1.052 217 K CA 1.452 57.749 56.287 0.017 0.000 0.948 217 K CB -0.232 32.282 32.500 0.023 0.000 0.728 217 K HN 0.300 nan 8.250 nan 0.000 0.448 218 E N 0.033 120.243 120.200 0.017 0.000 2.051 218 E HA -0.127 4.219 4.350 -0.007 0.000 0.192 218 E C 1.901 178.419 176.600 -0.137 0.000 0.991 218 E CA 1.492 57.888 56.400 -0.008 0.000 0.799 218 E CB -0.056 29.706 29.700 0.104 0.000 0.748 218 E HN 0.094 nan 8.360 nan 0.000 0.449 219 V N 0.821 120.657 119.914 -0.130 0.000 2.343 219 V HA -0.246 3.870 4.120 -0.007 0.000 0.247 219 V C 2.344 178.393 176.094 -0.076 0.000 1.051 219 V CA 1.337 63.534 62.300 -0.172 0.000 1.036 219 V CB -0.346 31.416 31.823 -0.102 0.000 0.654 219 V HN 0.150 nan 8.190 nan 0.000 0.451 220 V N 0.098 119.996 119.914 -0.026 0.000 2.324 220 V HA -0.308 3.808 4.120 -0.007 0.000 0.250 220 V C 2.550 178.648 176.094 0.007 0.000 1.060 220 V CA 2.456 64.758 62.300 0.004 0.000 1.042 220 V CB -0.618 31.212 31.823 0.011 0.000 0.650 220 V HN 0.652 nan 8.190 nan 0.000 0.450 221 E N 0.049 120.243 120.200 -0.010 0.000 2.106 221 E HA -0.198 4.148 4.350 -0.007 0.000 0.192 221 E C 1.922 178.523 176.600 0.000 0.000 0.984 221 E CA 1.073 57.474 56.400 0.002 0.000 0.806 221 E CB -0.419 29.282 29.700 0.001 0.000 0.750 221 E HN 0.382 nan 8.360 nan 0.000 0.458 222 L N 1.180 122.364 121.223 -0.064 0.000 2.013 222 L HA -0.167 4.168 4.340 -0.007 0.000 0.212 222 L C 2.513 179.453 176.870 0.116 0.000 1.073 222 L CA 2.209 57.014 54.840 -0.060 0.000 0.753 222 L CB -0.633 41.246 42.059 -0.299 0.000 0.890 222 L HN 0.146 nan 8.230 nan 0.000 0.432 223 R N -0.302 120.283 120.500 0.141 0.000 2.083 223 R HA -0.253 4.083 4.340 -0.007 0.000 0.237 223 R C 2.454 178.821 176.300 0.112 0.000 1.137 223 R CA 2.071 58.264 56.100 0.155 0.000 0.951 223 R CB -0.333 29.997 30.300 0.049 0.000 0.851 223 R HN 0.435 nan 8.270 nan 0.000 0.434 224 K N 0.371 120.815 120.400 0.072 0.000 2.001 224 K HA -0.214 4.102 4.320 -0.007 0.000 0.214 224 K C 1.868 178.513 176.600 0.075 0.000 1.050 224 K CA 2.079 58.402 56.287 0.060 0.000 0.934 224 K CB -0.095 32.432 32.500 0.045 0.000 0.718 224 K HN 0.205 nan 8.250 nan 0.000 0.443 225 E N 0.195 120.448 120.200 0.088 0.000 2.058 225 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 225 E C 1.932 178.598 176.600 0.110 0.000 0.997 225 E CA 1.421 57.872 56.400 0.085 0.000 0.801 225 E CB -0.502 29.250 29.700 0.086 0.000 0.746 225 E HN 0.434 nan 8.360 nan 0.000 0.450 226 F N 1.630 121.597 119.950 0.028 0.000 2.091 226 F HA -0.220 4.303 4.527 -0.006 0.000 0.299 226 F C 2.269 178.061 175.800 -0.013 0.000 1.103 226 F CA 1.373 59.396 58.000 0.039 0.000 1.228 226 F CB -0.244 38.832 39.000 0.126 0.000 0.984 226 F HN -0.084 nan 8.300 nan 0.000 0.477 227 L N 0.051 121.307 121.223 0.055 0.000 2.131 227 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 227 L C 2.493 179.296 176.870 -0.111 0.000 1.092 227 L CA 1.231 56.035 54.840 -0.058 0.000 0.759 227 L CB -0.692 41.376 42.059 0.014 0.000 0.903 227 L HN 0.116 nan 8.230 nan 0.000 0.435 228 K N 0.472 120.830 120.400 -0.070 0.000 1.978 228 K HA -0.201 4.115 4.320 -0.007 0.000 0.214 228 K C 2.121 178.657 176.600 -0.106 0.000 1.049 228 K CA 1.554 57.804 56.287 -0.062 0.000 0.939 228 K CB -0.147 32.337 32.500 -0.026 0.000 0.721 228 K HN 0.266 nan 8.250 nan 0.000 0.441 229 K N 0.335 120.650 120.400 -0.141 0.000 2.113 229 K HA -0.175 4.141 4.320 -0.007 0.000 0.208 229 K C 2.022 178.485 176.600 -0.228 0.000 1.047 229 K CA 1.315 57.500 56.287 -0.171 0.000 0.928 229 K CB -0.222 32.169 32.500 -0.182 0.000 0.716 229 K HN 0.062 nan 8.250 nan 0.000 0.446 230 I N 1.443 121.810 120.570 -0.338 0.000 2.617 230 I HA -0.148 4.018 4.170 -0.007 0.000 0.256 230 I C 1.838 177.861 176.117 -0.157 0.000 1.167 230 I CA 1.287 62.410 61.300 -0.295 0.000 1.469 230 I CB -0.215 37.553 38.000 -0.386 0.000 1.098 230 I HN -0.006 nan 8.210 nan 0.000 0.436 231 K N 0.610 120.935 120.400 -0.125 0.000 2.097 231 K HA -0.152 4.163 4.320 -0.007 0.000 0.206 231 K C 1.349 177.913 176.600 -0.061 0.000 1.049 231 K CA 0.834 57.078 56.287 -0.072 0.000 0.933 231 K CB -0.143 32.326 32.500 -0.051 0.000 0.717 231 K HN 0.230 nan 8.250 nan 0.000 0.442 237 D N 1.647 122.053 120.400 0.011 0.000 2.362 237 D HA 0.726 5.362 4.640 -0.007 0.000 0.247 237 D C 0.783 177.099 176.300 0.027 0.000 1.050 237 D CA 0.026 54.036 54.000 0.016 0.000 0.839 237 D CB 2.385 43.195 40.800 0.016 0.000 1.283 237 D HN 1.026 nan 8.370 nan 0.000 0.477 238 A N 3.218 126.053 122.820 0.025 0.000 1.898 238 A HA -0.175 4.141 4.320 -0.007 0.000 0.216 238 A C 1.560 179.172 177.584 0.047 0.000 1.181 238 A CA 1.437 53.495 52.037 0.035 0.000 0.620 238 A CB -0.462 18.552 19.000 0.024 0.000 0.819 238 A HN 0.628 nan 8.150 nan 0.000 0.442 239 D N -0.522 119.899 120.400 0.035 0.000 2.133 239 D HA -0.195 4.441 4.640 -0.007 0.000 0.195 239 D C 2.155 178.484 176.300 0.050 0.000 0.997 239 D CA 1.517 55.537 54.000 0.033 0.000 0.840 239 D CB -0.276 40.535 40.800 0.019 0.000 0.947 239 D HN 0.438 nan 8.370 nan 0.000 0.452 240 R N 1.142 121.674 120.500 0.052 0.000 2.075 240 R HA -0.069 4.267 4.340 -0.007 0.000 0.232 240 R C 1.976 178.340 176.300 0.106 0.000 1.126 240 R CA 0.938 57.076 56.100 0.064 0.000 0.963 240 R CB -0.872 29.458 30.300 0.050 0.000 0.858 240 R HN 0.131 nan 8.270 nan 0.000 0.435 241 V N 1.994 121.982 119.914 0.122 0.000 2.332 241 V HA -0.229 3.887 4.120 -0.007 0.000 0.248 241 V C 2.645 178.903 176.094 0.274 0.000 1.055 241 V CA 1.738 64.168 62.300 0.215 0.000 1.038 241 V CB -0.420 31.509 31.823 0.177 0.000 0.651 241 V HN 0.254 nan 8.190 nan 0.000 0.450 242 L N -0.364 120.964 121.223 0.176 0.000 2.109 242 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 242 L C 2.567 179.522 176.870 0.142 0.000 1.086 242 L CA 1.644 56.584 54.840 0.166 0.000 0.760 242 L CB -0.578 41.550 42.059 0.115 0.000 0.910 242 L HN 0.318 nan 8.230 nan 0.000 0.437 243 K N 0.447 120.907 120.400 0.100 0.000 2.057 243 K HA -0.251 4.065 4.320 -0.007 0.000 0.207 243 K C 2.019 178.657 176.600 0.063 0.000 1.049 243 K CA 1.572 57.897 56.287 0.064 0.000 0.931 243 K CB 0.123 32.650 32.500 0.046 0.000 0.714 243 K HN 0.049 nan 8.250 nan 0.000 0.440 244 E N 0.089 120.359 120.200 0.116 0.000 2.077 244 E HA -0.171 4.175 4.350 -0.007 0.000 0.193 244 E C 1.600 178.226 176.600 0.043 0.000 0.989 244 E CA 1.061 57.540 56.400 0.132 0.000 0.800 244 E CB -0.305 29.547 29.700 0.252 0.000 0.746 244 E HN 0.339 nan 8.360 nan 0.000 0.452 245 F N 1.291 121.117 119.950 -0.207 0.000 2.134 245 F HA -0.129 4.393 4.527 -0.007 0.000 0.299 245 F C 1.736 177.300 175.800 -0.393 0.000 1.097 245 F CA 1.538 59.159 58.000 -0.633 0.000 1.264 245 F CB -0.037 38.510 39.000 -0.755 0.000 1.001 245 F HN -0.066 nan 8.300 nan 0.000 0.479 246 K N -0.205 120.017 120.400 -0.297 0.000 2.057 246 K HA -0.152 4.163 4.320 -0.007 0.000 0.206 246 K C 1.760 178.207 176.600 -0.256 0.000 1.050 246 K CA 1.440 57.536 56.287 -0.317 0.000 0.935 246 K CB -0.322 32.160 32.500 -0.030 0.000 0.715 246 K HN 0.186 nan 8.250 nan 0.000 0.439 247 D N 1.113 121.429 120.400 -0.141 0.000 2.149 247 D HA -0.162 4.474 4.640 -0.007 0.000 0.198 247 D C 1.816 178.041 176.300 -0.124 0.000 0.990 247 D CA 0.801 54.754 54.000 -0.078 0.000 0.839 247 D CB -0.133 40.655 40.800 -0.020 0.000 0.948 247 D HN 0.026 nan 8.370 nan 0.000 0.460 248 L N 0.545 121.639 121.223 -0.215 0.000 2.017 248 L HA -0.097 4.238 4.340 -0.007 0.000 0.208 248 L C 2.172 178.871 176.870 -0.285 0.000 1.073 248 L CA 1.406 56.121 54.840 -0.209 0.000 0.745 248 L CB -0.541 41.366 42.059 -0.253 0.000 0.894 248 L HN 0.009 nan 8.230 nan 0.000 0.432 249 L N -0.467 120.404 121.223 -0.586 0.000 2.083 249 L HA -0.231 4.105 4.340 -0.007 0.000 0.209 249 L C 2.229 178.989 176.870 -0.183 0.000 1.083 249 L CA 1.832 56.341 54.840 -0.553 0.000 0.752 249 L CB -0.869 40.478 42.059 -1.187 0.000 0.899 249 L HN 0.459 nan 8.230 nan 0.000 0.433 250 N N -0.554 118.089 118.700 -0.095 0.000 2.043 250 N HA -0.176 4.560 4.740 -0.007 0.000 0.193 250 N C 1.960 177.490 175.510 0.033 0.000 1.037 250 N CA 1.469 54.553 53.050 0.057 0.000 0.851 250 N CB -0.101 38.419 38.487 0.054 0.000 1.027 250 N HN 0.153 nan 8.380 nan 0.000 0.422 251 S N -0.102 115.602 115.700 0.008 0.000 2.374 251 S HA -0.162 4.303 4.470 -0.007 0.000 0.227 251 S C 0.820 175.441 174.600 0.035 0.000 1.037 251 S CA 0.997 59.208 58.200 0.019 0.000 1.024 251 S CB -0.335 62.878 63.200 0.021 0.000 0.861 251 S HN 0.326 nan 8.310 nan 0.000 0.456 252 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 252 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 252 Y CA 0.000 58.067 58.100 -0.056 0.000 1.940 252 Y CB 0.000 38.408 38.460 -0.087 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758