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 3a4l_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 0.000 176.454 176.300 0.257 0.000 2.045 3 D CA 0.000 54.092 54.000 0.153 0.000 0.868 3 D CB 0.000 40.915 40.800 0.191 0.000 0.688 4 I N 1.178 121.797 120.570 0.082 0.000 2.392 4 I HA 0.560 4.889 4.170 0.265 0.000 0.295 4 I C 0.407 176.265 176.117 -0.431 0.000 0.985 4 I CA -0.738 60.535 61.300 -0.043 0.000 1.221 4 I CB 1.369 39.394 38.000 0.041 0.000 1.366 4 I HN 0.179 nan 8.210 nan 0.000 0.467 5 M N 5.717 124.694 119.600 -1.039 0.000 2.619 5 M HA 0.608 5.247 4.480 0.265 0.000 0.297 5 M C -1.834 174.200 176.300 -0.442 0.000 1.229 5 M CA -1.002 53.860 55.300 -0.730 0.000 0.860 5 M CB 2.439 34.487 32.600 -0.920 0.000 1.741 5 M HN 0.351 nan 8.290 nan 0.000 0.462 6 L N 2.768 123.885 121.223 -0.176 0.000 2.265 6 L HA 0.615 5.115 4.340 0.265 0.000 0.289 6 L C -1.524 175.366 176.870 0.033 0.000 1.033 6 L CA -0.320 54.515 54.840 -0.009 0.000 0.814 6 L CB 0.918 43.019 42.059 0.070 0.000 1.203 6 L HN 0.731 nan 8.230 nan 0.000 0.423 7 I N 6.639 127.260 120.570 0.086 0.000 2.312 7 I HA 0.334 4.663 4.170 0.265 0.000 0.290 7 I C -0.398 175.835 176.117 0.194 0.000 1.008 7 I CA -0.232 61.160 61.300 0.153 0.000 1.226 7 I CB 1.146 39.277 38.000 0.219 0.000 1.371 7 I HN 0.501 nan 8.210 nan 0.000 0.468 8 I N 7.456 128.153 120.570 0.211 0.000 2.330 8 I HA 0.287 4.616 4.170 0.265 0.000 0.286 8 I C 0.017 176.262 176.117 0.214 0.000 1.025 8 I CA -0.434 60.988 61.300 0.203 0.000 1.197 8 I CB 0.644 38.761 38.000 0.194 0.000 1.358 8 I HN 0.341 nan 8.210 nan 0.000 0.467 9 L N 5.025 126.373 121.223 0.208 0.000 2.436 9 L HA 0.429 4.928 4.340 0.265 0.000 0.265 9 L C 0.408 177.384 176.870 0.176 0.000 1.168 9 L CA 0.137 55.087 54.840 0.185 0.000 0.815 9 L CB 1.069 43.237 42.059 0.181 0.000 1.109 9 L HN 0.526 nan 8.230 nan 0.000 0.462 10 T N 0.646 115.307 114.554 0.177 0.000 2.982 10 T HA 0.732 5.241 4.350 0.265 0.000 0.321 10 T C -0.752 174.079 174.700 0.219 0.000 1.229 10 T CA -0.011 62.203 62.100 0.190 0.000 1.044 10 T CB 1.726 70.713 68.868 0.197 0.000 1.184 10 T HN 1.034 nan 8.240 nan 0.000 0.477 11 G N 2.908 111.772 108.800 0.107 0.000 2.368 11 G HA2 0.374 4.494 3.960 0.265 0.000 0.303 11 G HA3 0.374 4.494 3.960 0.265 0.000 0.303 11 G C -1.535 173.308 174.900 -0.094 0.000 1.590 11 G CA -0.937 44.184 45.100 0.035 0.000 0.938 11 G HN 0.865 nan 8.290 nan 0.000 0.675 12 L N 0.943 122.064 121.223 -0.169 0.000 2.472 12 L HA 0.330 4.829 4.340 0.265 0.000 0.260 12 L C -1.716 175.121 176.870 -0.054 0.000 1.209 12 L CA -1.592 53.159 54.840 -0.148 0.000 0.817 12 L CB 0.585 42.572 42.059 -0.120 0.000 1.106 12 L HN 0.253 nan 8.230 nan 0.000 0.479 13 P HA 0.003 nan 4.420 nan 0.000 0.262 13 P C 0.627 177.923 177.300 -0.006 0.000 1.182 13 P CA 0.904 63.989 63.100 -0.027 0.000 0.761 13 P CB 0.550 32.224 31.700 -0.044 0.000 0.795 14 G N 2.002 110.806 108.800 0.006 0.000 2.184 14 G HA2 -0.312 3.808 3.960 0.265 0.000 0.264 14 G HA3 -0.312 3.808 3.960 0.265 0.000 0.264 14 G C 0.955 175.868 174.900 0.021 0.000 0.975 14 G CA 0.173 45.282 45.100 0.015 0.000 0.642 14 G HN 0.520 nan 8.290 nan 0.000 0.536 15 V N 0.225 120.149 119.914 0.017 0.000 2.809 15 V HA 0.407 4.686 4.120 0.265 0.000 0.256 15 V C 2.026 178.136 176.094 0.026 0.000 1.080 15 V CA 2.963 65.270 62.300 0.012 0.000 1.102 15 V CB -0.161 31.656 31.823 -0.008 0.000 0.705 15 V HN 2.220 nan 8.190 nan 0.000 0.475 16 G N -0.386 108.445 108.800 0.052 0.000 2.151 16 G HA2 -0.186 3.933 3.960 0.265 0.000 0.156 16 G HA3 -0.186 3.933 3.960 0.265 0.000 0.156 16 G C 0.548 175.538 174.900 0.150 0.000 1.017 16 G CA 0.339 45.498 45.100 0.098 0.000 0.686 16 G HN 0.437 nan 8.290 nan 0.000 0.503 17 K N 0.355 120.826 120.400 0.118 0.000 2.032 17 K HA -0.064 4.415 4.320 0.265 0.000 0.209 17 K C 2.598 179.333 176.600 0.225 0.000 1.048 17 K CA 1.814 58.199 56.287 0.163 0.000 0.927 17 K CB -0.218 32.353 32.500 0.119 0.000 0.712 17 K HN 0.316 nan 8.250 nan 0.000 0.441 18 S N 0.387 116.182 115.700 0.158 0.000 2.368 18 S HA -0.096 4.533 4.470 0.265 0.000 0.224 18 S C 2.041 176.722 174.600 0.134 0.000 1.029 18 S CA 1.550 59.832 58.200 0.136 0.000 0.988 18 S CB -0.277 62.979 63.200 0.093 0.000 0.838 18 S HN 0.338 nan 8.310 nan 0.000 0.462 19 T N 1.793 116.432 114.554 0.141 0.000 2.746 19 T HA -0.066 4.443 4.350 0.265 0.000 0.267 19 T C 1.449 176.249 174.700 0.167 0.000 1.039 19 T CA 1.226 63.399 62.100 0.122 0.000 1.142 19 T CB -0.455 68.489 68.868 0.128 0.000 0.866 19 T HN 0.439 nan 8.240 nan 0.000 0.444 20 F N 1.954 121.985 119.950 0.135 0.000 2.134 20 F HA -0.128 4.490 4.527 0.152 0.000 0.299 20 F C 2.528 178.438 175.800 0.182 0.000 1.097 20 F CA 1.166 59.313 58.000 0.245 0.000 1.264 20 F CB -0.389 38.761 39.000 0.250 0.000 1.001 20 F HN 0.029 nan 8.300 nan 0.000 0.479 21 S N 0.317 116.187 115.700 0.283 0.000 2.359 21 S HA -0.211 4.418 4.470 0.265 0.000 0.224 21 S C 1.832 176.423 174.600 -0.014 0.000 1.035 21 S CA 1.616 59.911 58.200 0.158 0.000 1.018 21 S CB -0.274 63.035 63.200 0.183 0.000 0.876 21 S HN 0.225 nan 8.310 nan 0.000 0.448 22 K N 1.946 122.327 120.400 -0.030 0.000 2.097 22 K HA 0.116 4.595 4.320 0.265 0.000 0.205 22 K C 1.803 178.274 176.600 -0.215 0.000 1.050 22 K CA 0.870 57.104 56.287 -0.089 0.000 0.938 22 K CB -0.521 31.946 32.500 -0.055 0.000 0.718 22 K HN 0.194 nan 8.250 nan 0.000 0.442 23 N N 0.483 118.964 118.700 -0.365 0.000 2.142 23 N HA -0.131 4.768 4.740 0.265 0.000 0.186 23 N C 1.601 176.655 175.510 -0.760 0.000 1.023 23 N CA 0.807 53.425 53.050 -0.720 0.000 0.852 23 N CB -0.324 37.383 38.487 -1.301 0.000 0.998 23 N HN 0.054 nan 8.380 nan 0.000 0.424 24 L N 1.220 122.082 121.223 -0.601 0.000 2.056 24 L HA 0.038 4.537 4.340 0.265 0.000 0.207 24 L C 2.076 178.860 176.870 -0.144 0.000 1.078 24 L CA 1.436 56.115 54.840 -0.268 0.000 0.749 24 L CB -0.989 40.950 42.059 -0.202 0.000 0.901 24 L HN 0.114 nan 8.230 nan 0.000 0.433 25 A N -0.411 122.334 122.820 -0.126 0.000 1.902 25 A HA -0.238 4.241 4.320 0.265 0.000 0.217 25 A C 2.414 179.925 177.584 -0.121 0.000 1.181 25 A CA 1.907 53.895 52.037 -0.082 0.000 0.623 25 A CB -0.689 18.279 19.000 -0.052 0.000 0.818 25 A HN 0.448 nan 8.150 nan 0.000 0.443 26 K N 0.091 120.394 120.400 -0.162 0.000 2.057 26 K HA -0.119 4.361 4.320 0.265 0.000 0.207 26 K C 1.875 178.392 176.600 -0.139 0.000 1.049 26 K CA 1.868 58.064 56.287 -0.151 0.000 0.931 26 K CB -0.458 31.938 32.500 -0.174 0.000 0.714 26 K HN 0.518 nan 8.250 nan 0.000 0.440 27 I N 0.852 121.331 120.570 -0.152 0.000 2.315 27 I HA -0.234 4.095 4.170 0.265 0.000 0.248 27 I C 2.111 178.171 176.117 -0.096 0.000 1.117 27 I CA 0.689 61.930 61.300 -0.098 0.000 1.404 27 I CB 0.094 38.065 38.000 -0.050 0.000 1.071 27 I HN 0.124 nan 8.210 nan 0.000 0.419 28 L N 0.290 121.442 121.223 -0.119 0.000 2.056 28 L HA -0.188 4.311 4.340 0.265 0.000 0.207 28 L C 2.774 179.520 176.870 -0.207 0.000 1.078 28 L CA 1.608 56.331 54.840 -0.195 0.000 0.749 28 L CB -0.733 41.178 42.059 -0.247 0.000 0.901 28 L HN 0.379 nan 8.230 nan 0.000 0.433 29 S N -0.774 114.829 115.700 -0.163 0.000 2.423 29 S HA -0.179 4.450 4.470 0.265 0.000 0.231 29 S C 1.944 176.474 174.600 -0.116 0.000 1.014 29 S CA 0.703 58.817 58.200 -0.144 0.000 0.965 29 S CB -0.285 62.843 63.200 -0.120 0.000 0.785 29 S HN 0.313 nan 8.310 nan 0.000 0.495 30 K N 1.386 121.724 120.400 -0.103 0.000 2.152 30 K HA 0.003 4.482 4.320 0.265 0.000 0.206 30 K C 0.666 177.220 176.600 -0.077 0.000 1.048 30 K CA 1.392 57.632 56.287 -0.080 0.000 0.933 30 K CB -0.308 32.151 32.500 -0.068 0.000 0.721 30 K HN 0.429 nan 8.250 nan 0.000 0.447 31 N N 0.743 119.383 118.700 -0.100 0.000 2.313 31 N HA 0.004 4.903 4.740 0.265 0.000 0.207 31 N C -0.516 174.925 175.510 -0.116 0.000 1.141 31 N CA 0.008 52.999 53.050 -0.097 0.000 0.830 31 N CB 0.174 38.596 38.487 -0.107 0.000 1.008 31 N HN 0.180 nan 8.380 nan 0.000 0.481 32 N N 0.268 118.899 118.700 -0.115 0.000 2.747 32 N HA -0.191 4.708 4.740 0.265 0.000 0.249 32 N C -1.077 174.342 175.510 -0.152 0.000 1.107 32 N CA 0.094 53.080 53.050 -0.106 0.000 0.707 32 N CB -0.817 37.628 38.487 -0.070 0.000 1.054 32 N HN 0.259 nan 8.380 nan 0.000 0.555 33 I N 1.019 121.443 120.570 -0.243 0.000 2.353 33 I HA 0.157 4.486 4.170 0.265 0.000 0.293 33 I C 0.112 176.066 176.117 -0.272 0.000 0.992 33 I CA -0.506 60.566 61.300 -0.380 0.000 1.268 33 I CB 1.028 38.561 38.000 -0.779 0.000 1.387 33 I HN 0.005 nan 8.210 nan 0.000 0.478 34 D N 6.615 126.919 120.400 -0.160 0.000 2.336 34 D HA 0.240 5.039 4.640 0.265 0.000 0.249 34 D C -0.569 175.729 176.300 -0.002 0.000 1.213 34 D CA 0.237 54.207 54.000 -0.051 0.000 0.870 34 D CB 2.056 42.930 40.800 0.125 0.000 1.076 34 D HN 0.119 nan 8.370 nan 0.000 0.483 35 V N 4.074 123.954 119.914 -0.058 0.000 2.789 35 V HA 0.559 4.838 4.120 0.265 0.000 0.311 35 V C -1.107 174.985 176.094 -0.004 0.000 1.073 35 V CA -0.818 61.518 62.300 0.059 0.000 0.921 35 V CB 2.579 34.437 31.823 0.059 0.000 1.009 35 V HN 0.460 nan 8.190 nan 0.000 0.426 36 I N 5.439 126.050 120.570 0.069 0.000 2.569 36 I HA 0.621 4.951 4.170 0.265 0.000 0.296 36 I C -1.055 175.114 176.117 0.087 0.000 1.028 36 I CA -0.769 60.549 61.300 0.029 0.000 1.082 36 I CB 2.245 40.248 38.000 0.006 0.000 1.264 36 I HN 0.469 nan 8.210 nan 0.000 0.429 37 V N 7.957 127.909 119.914 0.063 0.000 2.383 37 V HA 0.443 4.723 4.120 0.265 0.000 0.275 37 V C -0.169 175.976 176.094 0.085 0.000 1.036 37 V CA -0.354 61.999 62.300 0.088 0.000 0.889 37 V CB 1.200 33.066 31.823 0.072 0.000 0.985 37 V HN 0.479 nan 8.190 nan 0.000 0.459 38 L N 4.478 125.765 121.223 0.106 0.000 2.408 38 L HA 0.956 5.455 4.340 0.265 0.000 0.268 38 L C 0.253 177.189 176.870 0.109 0.000 0.986 38 L CA -0.281 54.618 54.840 0.099 0.000 0.820 38 L CB 2.350 44.472 42.059 0.105 0.000 1.303 38 L HN 0.786 nan 8.230 nan 0.000 0.411 39 G N -0.468 108.389 108.800 0.095 0.000 2.677 39 G HA2 0.358 4.477 3.960 0.265 0.000 0.291 39 G HA3 0.358 4.477 3.960 0.265 0.000 0.291 39 G C 0.351 175.301 174.900 0.083 0.000 1.435 39 G CA 0.192 45.352 45.100 0.100 0.000 0.826 39 G HN 0.587 nan 8.290 nan 0.000 0.491 40 S N -0.360 115.390 115.700 0.084 0.000 2.419 40 S HA -0.121 4.508 4.470 0.265 0.000 0.233 40 S C 1.320 175.981 174.600 0.101 0.000 1.016 40 S CA 1.894 60.140 58.200 0.075 0.000 0.974 40 S CB -0.090 63.155 63.200 0.074 0.000 0.786 40 S HN 0.446 nan 8.310 nan 0.000 0.492 41 D N 1.386 121.847 120.400 0.100 0.000 2.263 41 D HA 0.015 4.815 4.640 0.265 0.000 0.208 41 D C 1.872 178.233 176.300 0.102 0.000 0.971 41 D CA 0.376 54.441 54.000 0.108 0.000 0.867 41 D CB -0.242 40.611 40.800 0.089 0.000 0.929 41 D HN 0.287 nan 8.370 nan 0.000 0.492 42 L N 0.596 121.868 121.223 0.082 0.000 2.042 42 L HA -0.168 4.331 4.340 0.265 0.000 0.210 42 L C 2.085 178.995 176.870 0.065 0.000 1.076 42 L CA 1.171 56.049 54.840 0.063 0.000 0.749 42 L CB -0.482 41.606 42.059 0.049 0.000 0.893 42 L HN 0.095 nan 8.230 nan 0.000 0.432 43 I N -1.004 119.615 120.570 0.082 0.000 2.480 43 I HA -0.153 4.177 4.170 0.265 0.000 0.251 43 I C 2.584 178.832 176.117 0.217 0.000 1.124 43 I CA 0.746 62.106 61.300 0.101 0.000 1.444 43 I CB -1.170 36.883 38.000 0.088 0.000 1.098 43 I HN 0.292 nan 8.210 nan 0.000 0.428 44 R N 1.640 122.305 120.500 0.275 0.000 2.091 44 R HA -0.161 4.338 4.340 0.265 0.000 0.238 44 R C 1.661 178.194 176.300 0.389 0.000 1.136 44 R CA 1.561 57.907 56.100 0.410 0.000 0.959 44 R CB 0.016 30.512 30.300 0.326 0.000 0.856 44 R HN 0.401 nan 8.270 nan 0.000 0.437 45 E N -0.419 119.920 120.200 0.232 0.000 2.489 45 E HA 0.020 4.529 4.350 0.265 0.000 0.193 45 E C 1.078 177.752 176.600 0.123 0.000 1.057 45 E CA 0.143 56.651 56.400 0.180 0.000 0.866 45 E CB 0.563 30.336 29.700 0.123 0.000 0.916 45 E HN 0.267 nan 8.360 nan 0.000 0.500 46 S N 0.307 116.052 115.700 0.074 0.000 2.528 46 S HA 0.085 4.714 4.470 0.265 0.000 0.219 46 S C 0.305 174.808 174.600 -0.162 0.000 0.985 46 S CA 0.179 58.337 58.200 -0.069 0.000 0.914 46 S CB 0.068 63.174 63.200 -0.157 0.000 0.776 46 S HN 0.103 nan 8.310 nan 0.000 0.526 47 F N 2.261 122.214 119.950 0.005 0.000 2.375 47 F HA 0.311 4.997 4.527 0.264 0.000 0.333 47 F C -1.077 174.755 175.800 0.054 0.000 1.104 47 F CA -2.083 55.895 58.000 -0.036 0.000 1.149 47 F CB 0.501 39.441 39.000 -0.100 0.000 1.190 47 F HN -0.084 nan 8.300 nan 0.000 0.533 48 P HA 0.001 nan 4.420 nan 0.000 0.231 48 P C -0.279 177.145 177.300 0.207 0.000 1.168 48 P CA 0.869 64.076 63.100 0.178 0.000 0.779 48 P CB 0.342 32.118 31.700 0.126 0.000 0.844 49 V N -4.873 115.210 119.914 0.283 0.000 3.160 49 V HA 0.658 4.938 4.120 0.265 0.000 0.310 49 V C -1.729 174.582 176.094 0.362 0.000 1.181 49 V CA -1.490 60.970 62.300 0.266 0.000 1.047 49 V CB 2.364 34.296 31.823 0.181 0.000 1.068 49 V HN 0.003 nan 8.190 nan 0.000 0.441 50 W N 1.694 123.055 121.300 0.102 0.000 2.469 50 W HA 0.780 5.600 4.660 0.266 0.000 0.320 50 W C -0.326 176.091 176.519 -0.171 0.000 1.086 50 W CA -0.334 57.035 57.345 0.041 0.000 1.211 50 W CB 1.525 31.010 29.460 0.041 0.000 1.298 50 W HN 0.716 nan 8.180 nan 0.000 0.525 51 K N 3.797 123.295 120.400 -1.503 0.000 2.464 51 K HA 0.046 4.526 4.320 0.265 0.000 0.253 51 K C 0.622 175.999 176.600 -2.038 0.000 0.933 51 K CA -0.809 54.491 56.287 -1.645 0.000 0.801 51 K CB 2.362 33.934 32.500 -1.546 0.000 1.271 51 K HN 0.480 nan 8.250 nan 0.000 0.430 52 E N 2.931 122.202 120.200 -1.547 0.000 2.204 52 E HA -0.189 4.321 4.350 0.265 0.000 0.195 52 E C 1.041 177.335 176.600 -0.509 0.000 0.990 52 E CA 1.513 57.373 56.400 -0.900 0.000 0.821 52 E CB 0.317 29.851 29.700 -0.276 0.000 0.750 52 E HN 0.608 nan 8.360 nan 0.000 0.477 53 K N -0.763 119.310 120.400 -0.546 0.000 2.439 53 K HA -0.116 4.364 4.320 0.265 0.000 0.197 53 K C 1.347 177.847 176.600 -0.167 0.000 1.041 53 K CA 0.739 56.849 56.287 -0.295 0.000 0.970 53 K CB -0.291 32.055 32.500 -0.256 0.000 0.773 53 K HN 0.051 nan 8.250 nan 0.000 0.479 54 Y N 2.105 122.146 120.300 -0.432 0.000 2.457 54 Y HA 0.057 4.765 4.550 0.265 0.000 0.292 54 Y C 2.037 177.880 175.900 -0.095 0.000 1.125 54 Y CA 0.070 57.928 58.100 -0.402 0.000 1.254 54 Y CB -0.214 37.697 38.460 -0.914 0.000 1.012 54 Y HN 0.125 nan 8.280 nan 0.000 0.555 55 E N 0.486 120.726 120.200 0.067 0.000 2.153 55 E HA -0.222 4.288 4.350 0.265 0.000 0.194 55 E C 2.057 178.730 176.600 0.120 0.000 0.988 55 E CA 0.973 57.465 56.400 0.153 0.000 0.811 55 E CB -0.110 29.702 29.700 0.187 0.000 0.746 55 E HN 0.651 nan 8.360 nan 0.000 0.466 56 E N 0.006 120.269 120.200 0.105 0.000 2.051 56 E HA -0.188 4.322 4.350 0.265 0.000 0.192 56 E C 2.009 178.677 176.600 0.113 0.000 0.991 56 E CA 0.730 57.181 56.400 0.086 0.000 0.799 56 E CB -0.226 29.525 29.700 0.085 0.000 0.748 56 E HN 0.185 nan 8.360 nan 0.000 0.449 57 F N 1.256 121.243 119.950 0.061 0.000 2.171 57 F HA -0.119 4.569 4.527 0.268 0.000 0.300 57 F C 1.957 177.809 175.800 0.086 0.000 1.090 57 F CA 1.308 59.359 58.000 0.084 0.000 1.293 57 F CB -0.111 38.974 39.000 0.143 0.000 1.013 57 F HN 0.004 nan 8.300 nan 0.000 0.486 58 I N 0.447 121.107 120.570 0.150 0.000 2.179 58 I HA -0.320 4.009 4.170 0.265 0.000 0.242 58 I C 2.591 178.634 176.117 -0.124 0.000 1.088 58 I CA 1.761 63.097 61.300 0.060 0.000 1.357 58 I CB -0.583 37.548 38.000 0.218 0.000 1.051 58 I HN 0.104 nan 8.210 nan 0.000 0.409 59 K N 1.474 121.793 120.400 -0.136 0.000 2.002 59 K HA -0.216 4.263 4.320 0.265 0.000 0.209 59 K C 2.148 178.448 176.600 -0.500 0.000 1.048 59 K CA 1.606 57.688 56.287 -0.341 0.000 0.930 59 K CB -0.022 32.309 32.500 -0.283 0.000 0.714 59 K HN 0.175 nan 8.250 nan 0.000 0.438 60 K N 0.277 120.494 120.400 -0.304 0.000 2.057 60 K HA -0.078 4.402 4.320 0.265 0.000 0.207 60 K C 2.256 178.731 176.600 -0.210 0.000 1.049 60 K CA 1.650 57.818 56.287 -0.200 0.000 0.931 60 K CB -0.084 32.360 32.500 -0.093 0.000 0.714 60 K HN 0.092 nan 8.250 nan 0.000 0.440 61 S N 0.526 116.000 115.700 -0.377 0.000 2.368 61 S HA -0.128 4.501 4.470 0.265 0.000 0.225 61 S C 2.012 176.512 174.600 -0.166 0.000 1.030 61 S CA 1.720 59.699 58.200 -0.368 0.000 0.999 61 S CB -0.320 62.494 63.200 -0.643 0.000 0.844 61 S HN 0.359 nan 8.310 nan 0.000 0.459 62 T N 1.190 115.647 114.554 -0.161 0.000 2.737 62 T HA -0.058 4.451 4.350 0.265 0.000 0.265 62 T C 1.499 176.259 174.700 0.099 0.000 1.038 62 T CA 1.133 63.206 62.100 -0.045 0.000 1.144 62 T CB -0.403 68.427 68.868 -0.064 0.000 0.866 62 T HN 0.340 nan 8.240 nan 0.000 0.434 63 Y N 1.886 122.180 120.300 -0.011 0.000 2.181 63 Y HA -0.027 4.680 4.550 0.262 0.000 0.288 63 Y C 2.548 178.451 175.900 0.005 0.000 1.146 63 Y CA 0.406 58.507 58.100 0.001 0.000 1.164 63 Y CB -0.744 37.710 38.460 -0.009 0.000 0.982 63 Y HN 0.164 nan 8.280 nan 0.000 0.515 64 R N -0.250 120.340 120.500 0.150 0.000 2.081 64 R HA -0.140 4.359 4.340 0.265 0.000 0.235 64 R C 2.289 178.636 176.300 0.079 0.000 1.131 64 R CA 1.392 57.544 56.100 0.087 0.000 0.960 64 R CB -0.616 29.702 30.300 0.030 0.000 0.856 64 R HN 0.308 nan 8.270 nan 0.000 0.436 65 L N 0.243 121.506 121.223 0.067 0.000 2.056 65 L HA -0.153 4.347 4.340 0.265 0.000 0.207 65 L C 2.316 179.244 176.870 0.096 0.000 1.078 65 L CA 1.153 56.035 54.840 0.069 0.000 0.749 65 L CB -0.313 41.779 42.059 0.056 0.000 0.901 65 L HN 0.175 nan 8.230 nan 0.000 0.433 66 I N -0.394 120.247 120.570 0.119 0.000 2.179 66 I HA -0.319 4.011 4.170 0.265 0.000 0.242 66 I C 2.442 178.626 176.117 0.113 0.000 1.088 66 I CA 1.423 62.799 61.300 0.126 0.000 1.357 66 I CB -0.454 37.634 38.000 0.146 0.000 1.051 66 I HN 0.374 nan 8.210 nan 0.000 0.409 67 D N 0.472 120.948 120.400 0.126 0.000 2.106 67 D HA -0.249 4.551 4.640 0.265 0.000 0.191 67 D C 2.252 178.606 176.300 0.090 0.000 0.997 67 D CA 2.072 56.178 54.000 0.178 0.000 0.834 67 D CB 0.072 40.978 40.800 0.178 0.000 0.956 67 D HN 0.230 nan 8.370 nan 0.000 0.448 68 S N -0.451 115.283 115.700 0.057 0.000 2.368 68 S HA -0.107 4.523 4.470 0.265 0.000 0.225 68 S C 2.107 176.681 174.600 -0.043 0.000 1.030 68 S CA 1.697 59.895 58.200 -0.004 0.000 0.999 68 S CB -0.307 62.911 63.200 0.030 0.000 0.844 68 S HN 0.393 nan 8.310 nan 0.000 0.459 69 A N 0.960 123.804 122.820 0.038 0.000 1.898 69 A HA 0.093 4.572 4.320 0.265 0.000 0.216 69 A C 2.082 179.670 177.584 0.007 0.000 1.181 69 A CA 1.381 53.484 52.037 0.110 0.000 0.620 69 A CB -0.812 18.315 19.000 0.211 0.000 0.819 69 A HN 0.553 nan 8.150 nan 0.000 0.442 70 L N -0.310 120.902 121.223 -0.020 0.000 2.456 70 L HA -0.058 4.441 4.340 0.265 0.000 0.224 70 L C 1.994 178.725 176.870 -0.231 0.000 1.148 70 L CA 1.520 56.329 54.840 -0.051 0.000 0.825 70 L CB -0.298 41.774 42.059 0.023 0.000 0.937 70 L HN 0.304 nan 8.230 nan 0.000 0.450 71 K N -0.743 119.412 120.400 -0.408 0.000 2.283 71 K HA -0.039 4.441 4.320 0.265 0.000 0.202 71 K C 0.922 177.314 176.600 -0.346 0.000 1.048 71 K CA 1.201 57.199 56.287 -0.482 0.000 0.948 71 K CB 0.035 32.225 32.500 -0.517 0.000 0.742 71 K HN 0.401 nan 8.250 nan 0.000 0.458 72 N N -1.497 116.944 118.700 -0.432 0.000 2.266 72 N HA 0.059 4.958 4.740 0.265 0.000 0.217 72 N C -0.692 174.504 175.510 -0.523 0.000 1.211 72 N CA 0.288 52.975 53.050 -0.604 0.000 0.881 72 N CB 0.714 38.578 38.487 -1.039 0.000 1.153 72 N HN -0.013 nan 8.380 nan 0.000 0.489 73 Y N -0.920 119.420 120.300 0.066 0.000 2.545 73 Y HA 0.436 5.144 4.550 0.263 0.000 0.348 73 Y C -0.324 175.725 175.900 0.249 0.000 1.002 73 Y CA -1.708 56.479 58.100 0.145 0.000 1.039 73 Y CB 0.299 38.819 38.460 0.099 0.000 1.271 73 Y HN -0.157 nan 8.280 nan 0.000 0.467 74 W N 1.333 122.741 121.300 0.181 0.000 2.209 74 W HA 0.436 5.239 4.660 0.239 0.000 0.344 74 W C -0.558 176.042 176.519 0.135 0.000 1.285 74 W CA -0.457 56.963 57.345 0.124 0.000 1.267 74 W CB 0.108 29.625 29.460 0.094 0.000 1.167 74 W HN 0.097 nan 8.180 nan 0.000 0.574 75 V N 5.214 125.310 119.914 0.302 0.000 2.577 75 V HA 0.373 4.652 4.120 0.265 0.000 0.303 75 V C -0.224 176.000 176.094 0.216 0.000 1.042 75 V CA -1.175 61.263 62.300 0.229 0.000 0.872 75 V CB 1.564 33.491 31.823 0.173 0.000 0.998 75 V HN 0.234 nan 8.190 nan 0.000 0.423 76 I N 4.702 125.400 120.570 0.212 0.000 2.312 76 I HA 0.334 4.663 4.170 0.265 0.000 0.290 76 I C -0.232 175.997 176.117 0.186 0.000 1.008 76 I CA -0.659 60.769 61.300 0.213 0.000 1.226 76 I CB 1.719 39.852 38.000 0.222 0.000 1.371 76 I HN 0.292 nan 8.210 nan 0.000 0.468 77 V N 5.279 125.305 119.914 0.186 0.000 2.372 77 V HA 0.062 4.341 4.120 0.265 0.000 0.261 77 V C 0.059 176.259 176.094 0.178 0.000 1.055 77 V CA -0.253 62.151 62.300 0.172 0.000 0.930 77 V CB 0.894 32.818 31.823 0.168 0.000 1.031 77 V HN 0.649 nan 8.190 nan 0.000 0.479 78 D N 4.316 124.813 120.400 0.162 0.000 2.500 78 D HA 0.347 5.146 4.640 0.265 0.000 0.219 78 D C -0.600 175.782 176.300 0.137 0.000 1.137 78 D CA 0.031 54.126 54.000 0.158 0.000 0.946 78 D CB 0.183 41.071 40.800 0.146 0.000 1.022 78 D HN 0.519 nan 8.370 nan 0.000 0.518 79 D N 1.008 121.492 120.400 0.141 0.000 2.654 79 D HA 0.124 4.923 4.640 0.265 0.000 0.231 79 D C 0.842 177.219 176.300 0.128 0.000 1.239 79 D CA -0.466 53.612 54.000 0.130 0.000 0.790 79 D CB 2.053 42.940 40.800 0.145 0.000 1.480 79 D HN 0.065 nan 8.370 nan 0.000 0.442 80 T N 0.272 114.891 114.554 0.109 0.000 2.720 80 T HA -0.124 4.385 4.350 0.265 0.000 0.268 80 T C 0.493 175.279 174.700 0.143 0.000 1.037 80 T CA 0.772 62.928 62.100 0.093 0.000 1.144 80 T CB -0.223 68.678 68.868 0.054 0.000 0.864 80 T HN 0.428 nan 8.240 nan 0.000 0.444 81 N N 0.159 118.971 118.700 0.187 0.000 2.696 81 N HA -0.187 4.712 4.740 0.265 0.000 0.256 81 N C 0.093 175.749 175.510 0.244 0.000 1.031 81 N CA 0.343 53.530 53.050 0.228 0.000 0.730 81 N CB -1.413 37.196 38.487 0.204 0.000 0.894 81 N HN 0.533 nan 8.380 nan 0.000 0.544 82 Y N -0.168 120.161 120.300 0.050 0.000 2.352 82 Y HA -0.060 4.647 4.550 0.262 0.000 0.292 82 Y C 0.244 176.070 175.900 -0.123 0.000 1.136 82 Y CA 1.338 59.384 58.100 -0.091 0.000 1.227 82 Y CB 0.215 38.418 38.460 -0.428 0.000 0.991 82 Y HN 0.281 nan 8.280 nan 0.000 0.545 83 Y N 0.272 120.703 120.300 0.219 0.000 2.387 83 Y HA 0.191 4.902 4.550 0.267 0.000 0.336 83 Y C 1.354 177.321 175.900 0.111 0.000 1.067 83 Y CA -0.792 57.372 58.100 0.107 0.000 1.114 83 Y CB 0.629 39.190 38.460 0.167 0.000 1.208 83 Y HN 0.081 nan 8.280 nan 0.000 0.458 84 N N -0.567 118.268 118.700 0.226 0.000 2.289 84 N HA -0.231 4.668 4.740 0.265 0.000 0.184 84 N C 1.463 177.172 175.510 0.331 0.000 1.016 84 N CA 1.591 54.797 53.050 0.260 0.000 0.872 84 N CB -0.463 38.169 38.487 0.242 0.000 0.973 84 N HN 0.572 nan 8.380 nan 0.000 0.433 85 S N -0.090 115.776 115.700 0.277 0.000 2.399 85 S HA -0.118 4.511 4.470 0.265 0.000 0.231 85 S C 1.890 176.586 174.600 0.162 0.000 1.022 85 S CA 0.984 59.294 58.200 0.183 0.000 0.983 85 S CB -0.507 62.766 63.200 0.122 0.000 0.803 85 S HN 0.354 nan 8.310 nan 0.000 0.480 86 M N 0.983 120.726 119.600 0.238 0.000 2.156 86 M HA 0.090 4.729 4.480 0.265 0.000 0.264 86 M C 2.629 179.028 176.300 0.164 0.000 1.067 86 M CA 1.154 56.597 55.300 0.239 0.000 1.131 86 M CB -0.251 32.535 32.600 0.309 0.000 1.368 86 M HN 0.259 nan 8.290 nan 0.000 0.416 87 R N -0.253 120.362 120.500 0.191 0.000 2.115 87 R HA -0.090 4.409 4.340 0.265 0.000 0.230 87 R C 2.295 178.612 176.300 0.028 0.000 1.111 87 R CA 0.976 57.174 56.100 0.163 0.000 0.976 87 R CB -0.450 30.006 30.300 0.259 0.000 0.870 87 R HN 0.385 nan 8.270 nan 0.000 0.445 88 R N 1.192 121.681 120.500 -0.017 0.000 2.075 88 R HA -0.140 4.360 4.340 0.265 0.000 0.232 88 R C 1.148 177.230 176.300 -0.363 0.000 1.126 88 R CA 1.815 57.672 56.100 -0.404 0.000 0.963 88 R CB -0.083 29.957 30.300 -0.432 0.000 0.858 88 R HN 0.099 nan 8.270 nan 0.000 0.435 89 D N 0.768 121.025 120.400 -0.239 0.000 2.149 89 D HA -0.164 4.635 4.640 0.265 0.000 0.198 89 D C 2.001 178.035 176.300 -0.444 0.000 0.990 89 D CA 1.118 54.908 54.000 -0.349 0.000 0.839 89 D CB -0.119 40.476 40.800 -0.341 0.000 0.948 89 D HN 0.285 nan 8.370 nan 0.000 0.460 90 L N 0.202 121.240 121.223 -0.309 0.000 2.044 90 L HA -0.059 4.440 4.340 0.265 0.000 0.205 90 L C 2.527 179.238 176.870 -0.265 0.000 1.075 90 L CA 0.579 55.273 54.840 -0.244 0.000 0.747 90 L CB -0.257 41.759 42.059 -0.072 0.000 0.903 90 L HN -0.017 nan 8.230 nan 0.000 0.435 91 I N 0.290 120.649 120.570 -0.351 0.000 2.335 91 I HA -0.296 4.033 4.170 0.265 0.000 0.251 91 I C 1.961 177.850 176.117 -0.380 0.000 1.129 91 I CA 1.019 62.020 61.300 -0.499 0.000 1.402 91 I CB -0.406 37.165 38.000 -0.715 0.000 1.069 91 I HN 0.360 nan 8.210 nan 0.000 0.424 92 N N 0.827 119.282 118.700 -0.407 0.000 2.381 92 N HA -0.070 4.829 4.740 0.265 0.000 0.182 92 N C 1.775 177.074 175.510 -0.352 0.000 1.025 92 N CA 1.097 53.904 53.050 -0.405 0.000 0.888 92 N CB -0.167 38.086 38.487 -0.389 0.000 0.965 92 N HN 0.410 nan 8.380 nan 0.000 0.438 93 I N 0.386 120.784 120.570 -0.286 0.000 2.286 93 I HA -0.151 4.179 4.170 0.265 0.000 0.245 93 I C 2.231 178.288 176.117 -0.101 0.000 1.104 93 I CA 0.725 61.910 61.300 -0.192 0.000 1.397 93 I CB -0.274 37.659 38.000 -0.112 0.000 1.072 93 I HN 0.034 nan 8.210 nan 0.000 0.417 94 A N 0.884 123.667 122.820 -0.062 0.000 1.902 94 A HA -0.249 4.231 4.320 0.265 0.000 0.217 94 A C 2.401 179.972 177.584 -0.021 0.000 1.181 94 A CA 1.755 53.837 52.037 0.074 0.000 0.623 94 A CB -0.525 18.594 19.000 0.199 0.000 0.818 94 A HN 0.322 nan 8.150 nan 0.000 0.443 95 K N 0.063 120.249 120.400 -0.357 0.000 2.103 95 K HA -0.216 4.263 4.320 0.265 0.000 0.207 95 K C 2.153 178.442 176.600 -0.520 0.000 1.048 95 K CA 1.833 57.584 56.287 -0.894 0.000 0.930 95 K CB -0.185 31.636 32.500 -1.132 0.000 0.716 95 K HN 0.490 nan 8.250 nan 0.000 0.444 96 K N -0.383 119.748 120.400 -0.448 0.000 2.103 96 K HA -0.177 4.302 4.320 0.265 0.000 0.207 96 K C 0.819 177.120 176.600 -0.497 0.000 1.048 96 K CA 1.499 57.469 56.287 -0.527 0.000 0.930 96 K CB -0.028 32.048 32.500 -0.706 0.000 0.716 96 K HN 0.196 nan 8.250 nan 0.000 0.444 97 Y N 0.597 120.832 120.300 -0.107 0.000 2.555 97 Y HA 0.202 4.910 4.550 0.263 0.000 0.259 97 Y C 0.020 175.906 175.900 -0.023 0.000 1.179 97 Y CA -0.336 57.729 58.100 -0.058 0.000 1.230 97 Y CB -0.259 38.174 38.460 -0.044 0.000 1.146 97 Y HN 0.205 nan 8.280 nan 0.000 0.526 98 N N 1.571 120.315 118.700 0.073 0.000 2.725 98 N HA -0.196 4.704 4.740 0.265 0.000 0.251 98 N C -1.049 174.576 175.510 0.192 0.000 1.031 98 N CA 0.113 53.248 53.050 0.142 0.000 0.720 98 N CB -0.348 38.199 38.487 0.100 0.000 0.930 98 N HN 0.069 nan 8.380 nan 0.000 0.543 99 K N 1.073 121.610 120.400 0.228 0.000 2.123 99 K HA 0.300 4.779 4.320 0.265 0.000 0.259 99 K C 0.299 177.004 176.600 0.175 0.000 0.960 99 K CA -0.662 55.714 56.287 0.147 0.000 0.872 99 K CB 0.884 33.443 32.500 0.099 0.000 1.079 99 K HN 0.191 nan 8.250 nan 0.000 0.440 100 N N 1.230 119.926 118.700 -0.007 0.000 2.354 100 N HA 0.126 5.025 4.740 0.265 0.000 0.246 100 N C -0.777 174.701 175.510 -0.054 0.000 1.285 100 N CA 0.144 53.123 53.050 -0.119 0.000 0.925 100 N CB 0.404 38.739 38.487 -0.254 0.000 1.174 100 N HN 0.475 nan 8.380 nan 0.000 0.478 101 Y N -2.090 118.081 120.300 -0.215 0.000 2.588 101 Y HA 0.753 5.456 4.550 0.255 0.000 0.343 101 Y C -1.616 174.166 175.900 -0.197 0.000 1.065 101 Y CA -1.375 56.630 58.100 -0.158 0.000 1.038 101 Y CB 0.877 39.318 38.460 -0.031 0.000 1.297 101 Y HN 0.468 nan 8.280 nan 0.000 0.467 102 A N 3.280 126.080 122.820 -0.033 0.000 2.408 102 A HA 0.698 5.177 4.320 0.265 0.000 0.295 102 A C -1.562 176.153 177.584 0.218 0.000 1.040 102 A CA -0.708 51.287 52.037 -0.070 0.000 0.707 102 A CB 0.722 19.544 19.000 -0.297 0.000 1.235 102 A HN 0.774 nan 8.150 nan 0.000 0.418 103 I N 2.879 123.625 120.570 0.295 0.000 2.371 103 I HA 0.313 4.643 4.170 0.265 0.000 0.290 103 I C -0.478 175.807 176.117 0.279 0.000 1.028 103 I CA -0.029 61.448 61.300 0.295 0.000 1.345 103 I CB 1.061 39.239 38.000 0.296 0.000 1.407 103 I HN 0.480 nan 8.210 nan 0.000 0.501 104 I N 7.113 127.830 120.570 0.246 0.000 2.382 104 I HA 0.176 4.505 4.170 0.265 0.000 0.286 104 I C -0.996 175.219 176.117 0.163 0.000 1.002 104 I CA -0.804 60.611 61.300 0.192 0.000 1.135 104 I CB 1.250 39.355 38.000 0.176 0.000 1.288 104 I HN 0.443 nan 8.210 nan 0.000 0.448 105 Y N 8.234 128.536 120.300 0.004 0.000 2.353 105 Y HA 0.542 5.241 4.550 0.249 0.000 0.340 105 Y C -1.240 174.616 175.900 -0.073 0.000 0.972 105 Y CA -1.357 56.745 58.100 0.002 0.000 1.157 105 Y CB 0.865 39.353 38.460 0.046 0.000 1.157 105 Y HN 0.352 nan 8.280 nan 0.000 0.495 106 L N 7.038 128.192 121.223 -0.116 0.000 2.275 106 L HA 0.470 4.969 4.340 0.265 0.000 0.288 106 L C -0.227 176.415 176.870 -0.380 0.000 1.046 106 L CA -0.221 54.437 54.840 -0.303 0.000 0.805 106 L CB 1.168 43.089 42.059 -0.231 0.000 1.193 106 L HN 0.540 nan 8.230 nan 0.000 0.426 107 K N 2.232 122.378 120.400 -0.423 0.000 2.328 107 K HA 0.984 5.463 4.320 0.265 0.000 0.246 107 K C -1.055 175.468 176.600 -0.129 0.000 0.955 107 K CA -0.966 55.125 56.287 -0.326 0.000 0.817 107 K CB 2.677 34.915 32.500 -0.436 0.000 1.208 107 K HN 0.654 nan 8.250 nan 0.000 0.432 108 A N 0.577 123.385 122.820 -0.020 0.000 2.608 108 A HA 0.479 4.958 4.320 0.265 0.000 0.292 108 A C -0.798 176.854 177.584 0.113 0.000 1.066 108 A CA -0.833 51.218 52.037 0.023 0.000 0.676 108 A CB 1.088 20.094 19.000 0.010 0.000 1.277 108 A HN 0.708 nan 8.150 nan 0.000 0.413 109 S N 0.317 116.059 115.700 0.071 0.000 2.584 109 S HA 0.295 4.924 4.470 0.265 0.000 0.270 109 S C 1.139 175.703 174.600 -0.060 0.000 1.346 109 S CA 0.189 58.426 58.200 0.062 0.000 1.018 109 S CB 0.499 63.701 63.200 0.003 0.000 0.899 109 S HN 1.740 nan 8.310 nan 0.000 0.542 110 L N 1.124 122.113 121.223 -0.390 0.000 2.043 110 L HA -0.095 4.404 4.340 0.265 0.000 0.212 110 L C 2.048 178.770 176.870 -0.247 0.000 1.075 110 L CA 2.508 57.001 54.840 -0.578 0.000 0.752 110 L CB -1.318 40.147 42.059 -0.989 0.000 0.891 110 L HN 0.995 nan 8.230 nan 0.000 0.432 111 D N -1.439 118.855 120.400 -0.177 0.000 2.144 111 D HA -0.174 4.626 4.640 0.265 0.000 0.199 111 D C 2.068 178.328 176.300 -0.065 0.000 0.984 111 D CA 1.409 55.349 54.000 -0.101 0.000 0.834 111 D CB 0.051 40.808 40.800 -0.072 0.000 0.955 111 D HN 0.228 nan 8.370 nan 0.000 0.465 112 V N 0.376 120.259 119.914 -0.052 0.000 2.358 112 V HA -0.202 4.077 4.120 0.265 0.000 0.246 112 V C 2.595 178.677 176.094 -0.021 0.000 1.047 112 V CA 1.283 63.568 62.300 -0.025 0.000 1.035 112 V CB -0.504 31.313 31.823 -0.010 0.000 0.658 112 V HN 0.319 nan 8.190 nan 0.000 0.452 113 L N -0.630 120.578 121.223 -0.025 0.000 2.046 113 L HA -0.176 4.324 4.340 0.265 0.000 0.208 113 L C 2.479 179.336 176.870 -0.022 0.000 1.077 113 L CA 1.228 56.061 54.840 -0.011 0.000 0.747 113 L CB -0.637 41.427 42.059 0.008 0.000 0.896 113 L HN 0.243 nan 8.230 nan 0.000 0.432 114 I N 0.237 120.781 120.570 -0.043 0.000 2.142 114 I HA -0.260 4.069 4.170 0.265 0.000 0.240 114 I C 2.735 178.837 176.117 -0.024 0.000 1.078 114 I CA 1.659 62.936 61.300 -0.038 0.000 1.343 114 I CB -1.120 36.849 38.000 -0.052 0.000 1.046 114 I HN 0.311 nan 8.210 nan 0.000 0.405 115 R N 0.332 120.818 120.500 -0.024 0.000 2.096 115 R HA -0.125 4.374 4.340 0.265 0.000 0.235 115 R C 2.386 178.682 176.300 -0.007 0.000 1.127 115 R CA 1.027 57.119 56.100 -0.014 0.000 0.968 115 R CB -0.357 29.935 30.300 -0.014 0.000 0.861 115 R HN 0.390 nan 8.270 nan 0.000 0.440 116 R N 0.360 120.857 120.500 -0.005 0.000 2.092 116 R HA -0.093 4.407 4.340 0.265 0.000 0.231 116 R C 2.040 178.342 176.300 0.002 0.000 1.119 116 R CA 1.413 57.515 56.100 0.003 0.000 0.970 116 R CB -0.335 29.970 30.300 0.008 0.000 0.864 116 R HN 0.177 nan 8.270 nan 0.000 0.440 117 N N 1.092 119.790 118.700 -0.004 0.000 2.120 117 N HA -0.102 4.797 4.740 0.265 0.000 0.188 117 N C 1.624 177.131 175.510 -0.004 0.000 1.024 117 N CA 1.207 54.255 53.050 -0.005 0.000 0.852 117 N CB -0.074 38.407 38.487 -0.011 0.000 1.003 117 N HN 0.108 nan 8.380 nan 0.000 0.424 118 I N 0.830 121.396 120.570 -0.006 0.000 2.208 118 I HA -0.245 4.084 4.170 0.265 0.000 0.245 118 I C 1.810 177.927 176.117 -0.000 0.000 1.097 118 I CA 1.284 62.581 61.300 -0.004 0.000 1.363 118 I CB -0.273 37.724 38.000 -0.006 0.000 1.051 118 I HN 0.282 nan 8.210 nan 0.000 0.413 119 E N 0.640 120.841 120.200 0.001 0.000 2.274 119 E HA -0.199 4.310 4.350 0.265 0.000 0.194 119 E C 1.804 178.408 176.600 0.007 0.000 0.996 119 E CA 0.676 57.079 56.400 0.005 0.000 0.840 119 E CB -0.094 29.610 29.700 0.006 0.000 0.772 119 E HN 0.595 nan 8.360 nan 0.000 0.491 120 R N -0.185 120.319 120.500 0.007 0.000 2.334 120 R HA 0.195 4.694 4.340 0.265 0.000 0.220 120 R C 0.881 177.186 176.300 0.007 0.000 0.917 120 R CA 0.604 56.709 56.100 0.009 0.000 1.073 120 R CB 0.149 30.456 30.300 0.011 0.000 1.056 120 R HN 0.039 nan 8.270 nan 0.000 0.506 121 G N 1.469 110.272 108.800 0.005 0.000 2.164 121 G HA2 -0.300 3.819 3.960 0.265 0.000 0.212 121 G HA3 -0.300 3.819 3.960 0.265 0.000 0.212 121 G C -0.228 174.674 174.900 0.002 0.000 1.031 121 G CA -0.018 45.085 45.100 0.004 0.000 0.730 121 G HN 0.505 nan 8.290 nan 0.000 0.501 122 E N -0.660 119.540 120.200 -0.001 0.000 1.948 122 E HA -0.298 4.212 4.350 0.265 0.000 0.176 122 E C 1.752 178.347 176.600 -0.007 0.000 1.347 122 E CA 1.311 57.708 56.400 -0.005 0.000 0.652 122 E CB -0.473 29.224 29.700 -0.005 0.000 1.039 122 E HN 0.797 nan 8.360 nan 0.000 0.304 123 K N 0.086 120.482 120.400 -0.007 0.000 2.001 123 K HA 0.001 4.480 4.320 0.265 0.000 0.208 123 K C 1.013 177.599 176.600 -0.024 0.000 1.048 123 K CA 1.098 57.378 56.287 -0.011 0.000 0.932 123 K CB 0.090 32.586 32.500 -0.006 0.000 0.715 123 K HN 0.333 nan 8.250 nan 0.000 0.437 124 I N 2.456 123.008 120.570 -0.031 0.000 2.519 124 I HA 0.094 4.423 4.170 0.265 0.000 0.287 124 I C -2.314 173.785 176.117 -0.031 0.000 1.047 124 I CA -2.569 58.705 61.300 -0.044 0.000 1.381 124 I CB 0.894 38.861 38.000 -0.055 0.000 1.417 124 I HN -0.130 nan 8.210 nan 0.000 0.540 125 P HA 0.101 nan 4.420 nan 0.000 0.271 125 P C -0.053 177.235 177.300 -0.019 0.000 1.216 125 P CA -0.156 62.933 63.100 -0.018 0.000 0.776 125 P CB 0.499 32.191 31.700 -0.013 0.000 0.881 126 N N 2.095 120.787 118.700 -0.015 0.000 2.104 126 N HA -0.179 4.720 4.740 0.265 0.000 0.190 126 N C 1.391 176.893 175.510 -0.014 0.000 1.024 126 N CA 1.332 54.372 53.050 -0.017 0.000 0.853 126 N CB -0.413 38.064 38.487 -0.016 0.000 1.008 126 N HN 0.500 nan 8.380 nan 0.000 0.424 127 E N 0.581 120.775 120.200 -0.009 0.000 2.160 127 E HA -0.093 4.417 4.350 0.265 0.000 0.195 127 E C 1.938 178.537 176.600 -0.002 0.000 0.991 127 E CA 0.491 56.889 56.400 -0.003 0.000 0.810 127 E CB -0.031 29.670 29.700 0.001 0.000 0.742 127 E HN 0.143 nan 8.360 nan 0.000 0.466 128 V N 1.147 121.053 119.914 -0.012 0.000 2.548 128 V HA -0.178 4.101 4.120 0.265 0.000 0.249 128 V C 2.301 178.380 176.094 -0.025 0.000 1.055 128 V CA 0.968 63.254 62.300 -0.024 0.000 1.065 128 V CB -0.265 31.532 31.823 -0.044 0.000 0.681 128 V HN 0.221 nan 8.190 nan 0.000 0.462 129 I N 0.328 120.887 120.570 -0.018 0.000 2.353 129 I HA -0.206 4.124 4.170 0.265 0.000 0.248 129 I C 2.556 178.702 176.117 0.048 0.000 1.119 129 I CA 1.488 62.788 61.300 -0.001 0.000 1.417 129 I CB -0.356 37.639 38.000 -0.008 0.000 1.078 129 I HN 0.300 nan 8.210 nan 0.000 0.421 130 K N 1.650 122.066 120.400 0.027 0.000 2.026 130 K HA -0.188 4.292 4.320 0.265 0.000 0.208 130 K C 2.100 178.763 176.600 0.106 0.000 1.048 130 K CA 1.578 57.891 56.287 0.044 0.000 0.929 130 K CB -0.086 32.417 32.500 0.006 0.000 0.713 130 K HN -0.046 nan 8.250 nan 0.000 0.439 131 K N 0.370 120.814 120.400 0.073 0.000 2.057 131 K HA -0.068 4.411 4.320 0.265 0.000 0.207 131 K C 2.206 178.883 176.600 0.129 0.000 1.049 131 K CA 1.943 58.282 56.287 0.087 0.000 0.931 131 K CB -0.328 32.200 32.500 0.048 0.000 0.714 131 K HN 0.342 nan 8.250 nan 0.000 0.440 132 M N -0.750 118.903 119.600 0.088 0.000 2.108 132 M HA -0.224 4.415 4.480 0.265 0.000 0.261 132 M C 2.189 178.662 176.300 0.289 0.000 1.066 132 M CA 1.641 57.010 55.300 0.115 0.000 1.107 132 M CB -0.554 31.990 32.600 -0.094 0.000 1.356 132 M HN 0.078 nan 8.290 nan 0.000 0.406 133 Y N 1.312 121.679 120.300 0.111 0.000 2.145 133 Y HA -0.265 4.444 4.550 0.265 0.000 0.286 133 Y C 2.178 178.174 175.900 0.160 0.000 1.145 133 Y CA 1.996 60.173 58.100 0.128 0.000 1.148 133 Y CB -0.100 38.400 38.460 0.067 0.000 0.981 133 Y HN 0.247 nan 8.280 nan 0.000 0.507 134 E N -0.399 120.003 120.200 0.337 0.000 2.110 134 E HA -0.223 4.287 4.350 0.265 0.000 0.193 134 E C 1.841 178.524 176.600 0.139 0.000 0.988 134 E CA 1.398 57.931 56.400 0.222 0.000 0.804 134 E CB -0.077 29.728 29.700 0.174 0.000 0.745 134 E HN 0.188 nan 8.360 nan 0.000 0.458 135 K N -0.127 120.380 120.400 0.179 0.000 2.400 135 K HA 0.069 4.548 4.320 0.265 0.000 0.194 135 K C 0.003 176.671 176.600 0.113 0.000 1.033 135 K CA -0.157 56.226 56.287 0.161 0.000 1.021 135 K CB -0.020 32.620 32.500 0.234 0.000 0.808 135 K HN -0.023 nan 8.250 nan 0.000 0.505 136 F N 2.525 122.430 119.950 -0.075 0.000 2.571 136 F HA 0.025 4.705 4.527 0.255 0.000 0.384 136 F C -0.213 175.389 175.800 -0.330 0.000 1.058 136 F CA -0.732 57.063 58.000 -0.341 0.000 1.200 136 F CB 0.207 39.062 39.000 -0.241 0.000 1.077 136 F HN -0.015 nan 8.300 nan 0.000 0.558 137 D N 6.715 126.593 120.400 -0.870 0.000 2.365 137 D HA 0.066 4.865 4.640 0.265 0.000 0.237 137 D C 0.064 175.545 176.300 -1.365 0.000 1.190 137 D CA -0.007 53.495 54.000 -0.830 0.000 0.867 137 D CB 0.436 40.922 40.800 -0.522 0.000 1.050 137 D HN 0.602 nan 8.370 nan 0.000 0.491 138 E N 2.632 122.152 120.200 -1.133 0.000 2.437 138 E HA 0.067 4.576 4.350 0.265 0.000 0.263 138 E C -2.054 174.086 176.600 -0.767 0.000 1.030 138 E CA -1.191 54.560 56.400 -1.082 0.000 0.934 138 E CB 0.308 29.707 29.700 -0.501 0.000 0.943 138 E HN 0.157 nan 8.360 nan 0.000 0.444 139 P HA 0.003 nan 4.420 nan 0.000 0.269 139 P C 0.535 177.660 177.300 -0.293 0.000 1.209 139 P CA 0.537 63.392 63.100 -0.409 0.000 0.776 139 P CB 0.580 32.104 31.700 -0.293 0.000 0.876 140 G N 2.351 110.998 108.800 -0.255 0.000 2.176 140 G HA2 -0.312 3.807 3.960 0.265 0.000 0.253 140 G HA3 -0.312 3.807 3.960 0.265 0.000 0.253 140 G C 0.866 175.616 174.900 -0.250 0.000 0.979 140 G CA 0.583 45.550 45.100 -0.220 0.000 0.641 140 G HN 0.686 nan 8.290 nan 0.000 0.530 141 K N 0.035 120.259 120.400 -0.293 0.000 2.525 141 K HA 0.370 4.849 4.320 0.265 0.000 0.192 141 K C 1.797 178.204 176.600 -0.323 0.000 1.029 141 K CA 1.398 57.519 56.287 -0.277 0.000 1.029 141 K CB 0.071 32.400 32.500 -0.285 0.000 0.814 141 K HN 0.308 nan 8.250 nan 0.000 0.503 142 K N -0.775 119.366 120.400 -0.432 0.000 2.625 142 K HA 0.226 4.705 4.320 0.265 0.000 0.202 142 K C -0.749 175.399 176.600 -0.753 0.000 1.412 142 K CA 0.134 56.034 56.287 -0.645 0.000 0.989 142 K CB 0.558 32.529 32.500 -0.882 0.000 1.682 142 K HN 0.026 nan 8.250 nan 0.000 0.496 143 Y N 1.023 121.031 120.300 -0.487 0.000 2.409 143 Y HA 0.354 5.061 4.550 0.262 0.000 0.339 143 Y C 0.875 176.406 175.900 -0.615 0.000 1.033 143 Y CA -0.863 56.833 58.100 -0.673 0.000 1.094 143 Y CB 1.688 39.325 38.460 -1.371 0.000 1.210 143 Y HN -0.146 nan 8.280 nan 0.000 0.456 144 K N 2.525 122.797 120.400 -0.213 0.000 2.148 144 K HA -0.098 4.381 4.320 0.265 0.000 0.204 144 K C 1.515 178.118 176.600 0.005 0.000 1.050 144 K CA 1.527 57.764 56.287 -0.082 0.000 0.942 144 K CB -0.106 32.403 32.500 0.015 0.000 0.724 144 K HN 0.893 nan 8.250 nan 0.000 0.446 145 W N -0.329 121.067 121.300 0.159 0.000 2.611 145 W HA -0.032 4.781 4.660 0.256 0.000 0.251 145 W C 0.389 177.046 176.519 0.230 0.000 1.265 145 W CA 0.407 57.871 57.345 0.199 0.000 1.295 145 W CB -0.297 29.270 29.460 0.179 0.000 1.129 145 W HN 0.065 nan 8.180 nan 0.000 0.630 146 D N 0.905 121.270 120.400 -0.057 0.000 2.363 146 D HA -0.024 4.776 4.640 0.265 0.000 0.214 146 D C 0.357 176.661 176.300 0.006 0.000 1.093 146 D CA 0.169 54.145 54.000 -0.041 0.000 0.837 146 D CB 0.112 40.583 40.800 -0.548 0.000 0.948 146 D HN -0.103 nan 8.370 nan 0.000 0.507 147 E N 1.575 121.791 120.200 0.028 0.000 2.344 147 E HA 0.160 4.669 4.350 0.265 0.000 0.270 147 E C -2.176 174.486 176.600 0.104 0.000 1.021 147 E CA -1.750 54.665 56.400 0.025 0.000 0.887 147 E CB 0.484 30.192 29.700 0.012 0.000 0.997 147 E HN 0.234 nan 8.360 nan 0.000 0.429 148 P HA -0.021 nan 4.420 nan 0.000 0.268 148 P C 0.257 177.660 177.300 0.172 0.000 1.205 148 P CA -0.063 63.135 63.100 0.163 0.000 0.771 148 P CB 0.301 32.105 31.700 0.173 0.000 0.858 149 F N 3.557 123.536 119.950 0.049 0.000 2.206 149 F HA 0.073 4.716 4.527 0.193 0.000 0.298 149 F C 0.107 175.925 175.800 0.032 0.000 1.090 149 F CA 1.512 59.523 58.000 0.017 0.000 1.323 149 F CB 0.256 39.258 39.000 0.004 0.000 1.028 149 F HN 0.080 nan 8.300 nan 0.000 0.492 150 L N 1.022 122.255 121.223 0.018 0.000 2.422 150 L HA 0.433 4.932 4.340 0.265 0.000 0.264 150 L C -0.707 176.164 176.870 0.002 0.000 0.984 150 L CA -1.168 53.622 54.840 -0.083 0.000 0.819 150 L CB 1.892 43.930 42.059 -0.035 0.000 1.330 150 L HN -0.156 nan 8.230 nan 0.000 0.410 151 I N 3.930 124.471 120.570 -0.049 0.000 2.406 151 I HA 0.496 4.825 4.170 0.265 0.000 0.290 151 I C -0.578 175.450 176.117 -0.148 0.000 0.999 151 I CA -0.444 60.810 61.300 -0.077 0.000 1.124 151 I CB 1.964 39.938 38.000 -0.043 0.000 1.289 151 I HN 0.367 nan 8.210 nan 0.000 0.441 152 I N 4.878 125.316 120.570 -0.221 0.000 2.418 152 I HA 0.213 4.542 4.170 0.265 0.000 0.287 152 I C -0.550 175.436 176.117 -0.217 0.000 1.008 152 I CA -0.577 60.601 61.300 -0.203 0.000 1.104 152 I CB 2.045 39.908 38.000 -0.229 0.000 1.264 152 I HN 0.490 nan 8.210 nan 0.000 0.438 153 D N 4.938 125.248 120.400 -0.151 0.000 2.352 153 D HA 0.057 4.856 4.640 0.265 0.000 0.245 153 D C 1.179 177.431 176.300 -0.081 0.000 1.224 153 D CA -0.100 53.829 54.000 -0.119 0.000 0.879 153 D CB 1.253 42.003 40.800 -0.083 0.000 1.057 153 D HN 0.655 nan 8.370 nan 0.000 0.491 154 T N -0.421 114.089 114.554 -0.073 0.000 3.194 154 T HA -0.068 4.441 4.350 0.265 0.000 0.251 154 T C 1.392 176.094 174.700 0.003 0.000 1.132 154 T CA 0.668 62.755 62.100 -0.022 0.000 1.028 154 T CB -0.308 68.554 68.868 -0.011 0.000 0.976 154 T HN 0.361 nan 8.240 nan 0.000 0.535 155 T N -1.814 112.734 114.554 -0.010 0.000 3.086 155 T HA 0.340 4.849 4.350 0.265 0.000 0.250 155 T C 0.452 175.152 174.700 0.001 0.000 1.074 155 T CA -0.469 61.632 62.100 0.001 0.000 0.988 155 T CB 0.008 68.874 68.868 -0.004 0.000 0.988 155 T HN 0.362 nan 8.240 nan 0.000 0.530 156 K N 1.255 121.651 120.400 -0.007 0.000 2.238 156 K HA 0.472 4.951 4.320 0.265 0.000 0.239 156 K C -0.985 175.615 176.600 -0.000 0.000 0.987 156 K CA -1.017 55.266 56.287 -0.008 0.000 0.857 156 K CB 1.059 33.546 32.500 -0.021 0.000 1.154 156 K HN -0.005 nan 8.250 nan 0.000 0.439 157 D N 1.683 122.084 120.400 0.002 0.000 2.493 157 D HA 0.050 4.849 4.640 0.265 0.000 0.240 157 D C -0.914 175.375 176.300 -0.018 0.000 1.142 157 D CA -0.021 53.985 54.000 0.010 0.000 0.872 157 D CB 0.308 41.114 40.800 0.010 0.000 1.173 157 D HN 0.346 nan 8.370 nan 0.000 0.467 158 I N 1.305 121.859 120.570 -0.027 0.000 2.378 158 I HA 0.355 4.684 4.170 0.265 0.000 0.291 158 I C -0.897 175.093 176.117 -0.210 0.000 0.992 158 I CA -0.675 60.532 61.300 -0.154 0.000 1.154 158 I CB 1.824 39.690 38.000 -0.224 0.000 1.315 158 I HN 0.104 nan 8.210 nan 0.000 0.448 159 D N 6.056 126.348 120.400 -0.179 0.000 2.468 159 D HA 0.172 4.971 4.640 0.265 0.000 0.218 159 D C 0.540 176.776 176.300 -0.107 0.000 1.155 159 D CA -0.075 53.876 54.000 -0.082 0.000 0.924 159 D CB 0.024 40.804 40.800 -0.033 0.000 1.029 159 D HN 0.559 nan 8.370 nan 0.000 0.515 160 F N 2.082 122.044 119.950 0.020 0.000 2.216 160 F HA -0.110 4.581 4.527 0.273 0.000 0.300 160 F C 2.071 177.873 175.800 0.005 0.000 1.085 160 F CA 0.651 58.647 58.000 -0.008 0.000 1.326 160 F CB -0.265 38.695 39.000 -0.067 0.000 1.027 160 F HN 0.309 nan 8.300 nan 0.000 0.497 161 N N 0.060 118.857 118.700 0.162 0.000 2.120 161 N HA -0.188 4.712 4.740 0.265 0.000 0.188 161 N C 1.878 177.437 175.510 0.081 0.000 1.024 161 N CA 1.313 54.423 53.050 0.100 0.000 0.852 161 N CB -0.267 38.262 38.487 0.069 0.000 1.003 161 N HN 0.345 nan 8.380 nan 0.000 0.424 162 E N 0.346 120.583 120.200 0.060 0.000 2.051 162 E HA -0.146 4.364 4.350 0.265 0.000 0.192 162 E C 1.849 178.494 176.600 0.076 0.000 0.991 162 E CA 0.952 57.381 56.400 0.049 0.000 0.799 162 E CB -0.096 29.614 29.700 0.017 0.000 0.748 162 E HN 0.324 nan 8.360 nan 0.000 0.449 163 I N 1.048 121.663 120.570 0.076 0.000 2.163 163 I HA -0.314 4.015 4.170 0.265 0.000 0.243 163 I C 2.638 178.878 176.117 0.205 0.000 1.085 163 I CA 1.159 62.542 61.300 0.139 0.000 1.347 163 I CB -0.438 37.636 38.000 0.123 0.000 1.044 163 I HN 0.204 nan 8.210 nan 0.000 0.408 164 A N 0.944 123.870 122.820 0.177 0.000 1.873 164 A HA -0.314 4.165 4.320 0.265 0.000 0.218 164 A C 2.398 180.082 177.584 0.166 0.000 1.193 164 A CA 2.336 54.473 52.037 0.167 0.000 0.629 164 A CB -0.715 18.345 19.000 0.099 0.000 0.826 164 A HN 0.433 nan 8.150 nan 0.000 0.447 165 K N -0.167 120.311 120.400 0.129 0.000 2.044 165 K HA -0.230 4.249 4.320 0.265 0.000 0.210 165 K C 2.041 178.737 176.600 0.161 0.000 1.049 165 K CA 1.944 58.302 56.287 0.118 0.000 0.927 165 K CB -0.242 32.309 32.500 0.085 0.000 0.713 165 K HN 0.443 nan 8.250 nan 0.000 0.443 166 K N 0.440 120.956 120.400 0.193 0.000 2.057 166 K HA -0.102 4.377 4.320 0.265 0.000 0.207 166 K C 2.234 179.045 176.600 0.351 0.000 1.049 166 K CA 1.439 57.889 56.287 0.272 0.000 0.931 166 K CB -0.119 32.543 32.500 0.270 0.000 0.714 166 K HN 0.224 nan 8.250 nan 0.000 0.440 167 L N 0.689 122.120 121.223 0.346 0.000 2.109 167 L HA -0.138 4.362 4.340 0.265 0.000 0.207 167 L C 2.470 179.528 176.870 0.314 0.000 1.086 167 L CA 0.670 55.677 54.840 0.278 0.000 0.760 167 L CB -0.473 41.834 42.059 0.412 0.000 0.910 167 L HN 0.230 nan 8.230 nan 0.000 0.437 168 I N -1.775 119.018 120.570 0.371 0.000 2.439 168 I HA -0.164 4.165 4.170 0.265 0.000 0.251 168 I C 2.147 178.388 176.117 0.207 0.000 1.139 168 I CA 1.360 62.884 61.300 0.372 0.000 1.438 168 I CB -0.297 37.849 38.000 0.243 0.000 1.085 168 I HN 0.163 nan 8.210 nan 0.000 0.427 169 E N 1.375 121.669 120.200 0.157 0.000 2.058 169 E HA -0.293 4.216 4.350 0.265 0.000 0.194 169 E C 2.094 178.728 176.600 0.056 0.000 0.997 169 E CA 1.661 58.124 56.400 0.106 0.000 0.801 169 E CB -0.214 29.555 29.700 0.116 0.000 0.746 169 E HN 0.561 nan 8.360 nan 0.000 0.450 170 K N 0.932 121.341 120.400 0.015 0.000 2.103 170 K HA -0.161 4.318 4.320 0.265 0.000 0.207 170 K C 2.261 178.764 176.600 -0.162 0.000 1.048 170 K CA 1.620 57.819 56.287 -0.146 0.000 0.930 170 K CB -0.078 32.138 32.500 -0.472 0.000 0.716 170 K HN 0.089 nan 8.250 nan 0.000 0.444 171 S N 0.399 116.034 115.700 -0.107 0.000 2.419 171 S HA -0.118 4.511 4.470 0.265 0.000 0.233 171 S C 1.463 176.039 174.600 -0.040 0.000 1.016 171 S CA 0.994 59.119 58.200 -0.125 0.000 0.974 171 S CB -0.160 63.027 63.200 -0.021 0.000 0.786 171 S HN 0.327 nan 8.310 nan 0.000 0.492 172 K N 1.037 121.440 120.400 0.005 0.000 2.459 172 K HA 0.179 4.658 4.320 0.265 0.000 0.193 172 K C 0.280 176.875 176.600 -0.009 0.000 1.030 172 K CA 0.269 56.567 56.287 0.018 0.000 1.026 172 K CB 0.117 32.641 32.500 0.041 0.000 0.809 172 K HN 0.607 nan 8.250 nan 0.000 0.504 173 E N 1.179 121.353 120.200 -0.042 0.000 2.349 173 E HA 0.117 4.626 4.350 0.265 0.000 0.265 173 E C -0.156 176.407 176.600 -0.062 0.000 1.064 173 E CA -0.535 55.833 56.400 -0.053 0.000 0.886 173 E CB 0.929 30.582 29.700 -0.078 0.000 1.036 173 E HN -0.062 nan 8.360 nan 0.000 0.413 174 I N 3.634 124.176 120.570 -0.048 0.000 2.587 174 I HA 0.041 4.371 4.170 0.265 0.000 0.284 174 I C -2.004 174.061 176.117 -0.087 0.000 1.134 174 I CA -2.112 59.164 61.300 -0.041 0.000 1.410 174 I CB -0.512 37.476 38.000 -0.019 0.000 1.392 174 I HN 0.181 nan 8.210 nan 0.000 0.545 175 P HA 0.134 nan 4.420 nan 0.000 0.267 175 P C -0.588 176.557 177.300 -0.258 0.000 1.205 175 P CA -0.058 62.909 63.100 -0.222 0.000 0.765 175 P CB 0.523 32.190 31.700 -0.055 0.000 0.828 176 K N 3.612 123.748 120.400 -0.441 0.000 2.323 176 K HA 0.485 4.965 4.320 0.265 0.000 0.259 176 K C -0.538 175.813 176.600 -0.416 0.000 0.947 176 K CA -0.381 55.743 56.287 -0.270 0.000 0.819 176 K CB 1.476 33.892 32.500 -0.140 0.000 1.109 176 K HN 0.329 nan 8.250 nan 0.000 0.429 190 I N 0.674 121.226 120.570 -0.029 0.000 2.500 190 I HA -0.085 4.245 4.170 0.265 0.000 0.252 190 I C 2.084 178.176 176.117 -0.042 0.000 1.142 190 I CA 0.939 62.222 61.300 -0.029 0.000 1.451 190 I CB -1.015 36.976 38.000 -0.015 0.000 1.093 190 I HN 0.667 nan 8.210 nan 0.000 0.430 191 S N 0.946 116.622 115.700 -0.040 0.000 2.368 191 S HA -0.194 4.435 4.470 0.265 0.000 0.225 191 S C 1.627 176.181 174.600 -0.077 0.000 1.030 191 S CA 1.669 59.846 58.200 -0.038 0.000 0.999 191 S CB -0.110 63.081 63.200 -0.015 0.000 0.844 191 S HN 0.355 nan 8.310 nan 0.000 0.459 192 D N 1.045 121.353 120.400 -0.153 0.000 2.117 192 D HA -0.093 4.707 4.640 0.265 0.000 0.197 192 D C 1.953 178.018 176.300 -0.392 0.000 0.987 192 D CA 1.092 54.837 54.000 -0.425 0.000 0.829 192 D CB -0.351 40.122 40.800 -0.544 0.000 0.961 192 D HN 0.504 nan 8.370 nan 0.000 0.460 193 K N 0.513 120.794 120.400 -0.198 0.000 2.057 193 K HA -0.083 4.396 4.320 0.265 0.000 0.207 193 K C 2.215 178.784 176.600 -0.052 0.000 1.049 193 K CA 0.794 57.019 56.287 -0.103 0.000 0.931 193 K CB -0.146 32.328 32.500 -0.042 0.000 0.714 193 K HN 0.070 nan 8.250 nan 0.000 0.440 194 I N 1.120 121.664 120.570 -0.043 0.000 2.226 194 I HA -0.261 4.068 4.170 0.265 0.000 0.245 194 I C 2.096 178.196 176.117 -0.028 0.000 1.100 194 I CA 1.647 62.936 61.300 -0.018 0.000 1.374 194 I CB -0.331 37.663 38.000 -0.010 0.000 1.057 194 I HN 0.343 nan 8.210 nan 0.000 0.413 195 D N 0.907 121.297 120.400 -0.017 0.000 2.097 195 D HA -0.249 4.550 4.640 0.265 0.000 0.195 195 D C 2.254 178.609 176.300 0.091 0.000 0.989 195 D CA 1.340 55.372 54.000 0.054 0.000 0.827 195 D CB 0.036 40.937 40.800 0.168 0.000 0.966 195 D HN 0.122 nan 8.370 nan 0.000 0.456 196 K N 0.017 120.474 120.400 0.094 0.000 2.025 196 K HA -0.149 4.331 4.320 0.265 0.000 0.207 196 K C 1.736 178.384 176.600 0.079 0.000 1.049 196 K CA 1.159 57.541 56.287 0.158 0.000 0.933 196 K CB 0.085 32.677 32.500 0.153 0.000 0.714 196 K HN 0.074 nan 8.250 nan 0.000 0.438 197 E N 0.266 120.507 120.200 0.068 0.000 2.158 197 E HA -0.095 4.414 4.350 0.265 0.000 0.191 197 E C 2.098 178.739 176.600 0.068 0.000 0.982 197 E CA 1.619 58.093 56.400 0.123 0.000 0.823 197 E CB -0.362 29.430 29.700 0.153 0.000 0.766 197 E HN 0.587 nan 8.360 nan 0.000 0.468 198 T N -0.340 114.166 114.554 -0.080 0.000 2.833 198 T HA -0.148 4.361 4.350 0.265 0.000 0.269 198 T C 2.040 176.657 174.700 -0.138 0.000 1.054 198 T CA 1.225 63.133 62.100 -0.320 0.000 1.135 198 T CB -0.082 68.299 68.868 -0.811 0.000 0.869 198 T HN 0.077 nan 8.240 nan 0.000 0.466 199 R N 1.401 121.851 120.500 -0.082 0.000 2.066 199 R HA -0.010 4.489 4.340 0.265 0.000 0.232 199 R C 2.477 178.734 176.300 -0.072 0.000 1.131 199 R CA 1.238 57.302 56.100 -0.059 0.000 0.955 199 R CB -0.153 30.105 30.300 -0.071 0.000 0.851 199 R HN 0.382 nan 8.270 nan 0.000 0.432 200 K N 0.269 120.605 120.400 -0.106 0.000 2.057 200 K HA -0.129 4.350 4.320 0.265 0.000 0.207 200 K C 2.136 178.575 176.600 -0.269 0.000 1.049 200 K CA 1.737 57.842 56.287 -0.303 0.000 0.931 200 K CB -0.205 32.026 32.500 -0.449 0.000 0.714 200 K HN 0.239 nan 8.250 nan 0.000 0.440 201 I N 0.722 121.311 120.570 0.032 0.000 2.163 201 I HA -0.301 4.028 4.170 0.265 0.000 0.243 201 I C 2.292 178.525 176.117 0.194 0.000 1.085 201 I CA 1.077 62.525 61.300 0.247 0.000 1.347 201 I CB -0.337 37.890 38.000 0.378 0.000 1.044 201 I HN -0.062 nan 8.210 nan 0.000 0.408 202 V N 0.327 120.333 119.914 0.153 0.000 2.287 202 V HA -0.327 3.952 4.120 0.265 0.000 0.248 202 V C 2.547 178.684 176.094 0.071 0.000 1.053 202 V CA 2.414 64.770 62.300 0.094 0.000 1.027 202 V CB -0.621 31.262 31.823 0.099 0.000 0.646 202 V HN 0.413 nan 8.190 nan 0.000 0.447 203 S N -0.749 114.951 115.700 0.001 0.000 2.359 203 S HA -0.206 4.423 4.470 0.265 0.000 0.224 203 S C 1.946 176.539 174.600 -0.012 0.000 1.035 203 S CA 1.385 59.563 58.200 -0.036 0.000 1.018 203 S CB -0.338 62.792 63.200 -0.116 0.000 0.876 203 S HN 0.604 nan 8.310 nan 0.000 0.448 204 E N 0.496 120.686 120.200 -0.017 0.000 2.077 204 E HA -0.122 4.388 4.350 0.265 0.000 0.193 204 E C 1.846 178.511 176.600 0.109 0.000 0.989 204 E CA 1.159 57.583 56.400 0.039 0.000 0.800 204 E CB -0.417 29.339 29.700 0.093 0.000 0.746 204 E HN 0.668 nan 8.360 nan 0.000 0.452 205 Y N 0.844 121.146 120.300 0.002 0.000 2.181 205 Y HA -0.168 4.540 4.550 0.265 0.000 0.288 205 Y C 2.479 178.375 175.900 -0.006 0.000 1.146 205 Y CA 0.853 58.952 58.100 -0.002 0.000 1.164 205 Y CB -0.181 38.265 38.460 -0.024 0.000 0.982 205 Y HN -0.020 nan 8.280 nan 0.000 0.515 206 I N -0.238 120.421 120.570 0.149 0.000 2.163 206 I HA -0.347 3.983 4.170 0.265 0.000 0.243 206 I C 2.205 178.346 176.117 0.039 0.000 1.085 206 I CA 1.241 62.586 61.300 0.075 0.000 1.347 206 I CB -0.302 37.726 38.000 0.046 0.000 1.044 206 I HN 0.139 nan 8.210 nan 0.000 0.408 207 K N 0.240 120.655 120.400 0.025 0.000 2.025 207 K HA -0.092 4.387 4.320 0.265 0.000 0.207 207 K C 2.300 178.900 176.600 0.000 0.000 1.049 207 K CA 1.218 57.510 56.287 0.008 0.000 0.933 207 K CB -0.807 31.693 32.500 0.000 0.000 0.714 207 K HN 0.145 nan 8.250 nan 0.000 0.438 208 S N 1.161 116.853 115.700 -0.013 0.000 2.351 208 S HA -0.116 4.514 4.470 0.265 0.000 0.220 208 S C 1.464 176.039 174.600 -0.042 0.000 1.035 208 S CA 1.386 59.559 58.200 -0.045 0.000 1.031 208 S CB 0.026 63.157 63.200 -0.116 0.000 0.928 208 S HN 0.242 nan 8.310 nan 0.000 0.433 209 K N 0.926 121.303 120.400 -0.038 0.000 2.505 209 K HA 0.113 4.592 4.320 0.265 0.000 0.192 209 K C -0.262 176.341 176.600 0.005 0.000 1.025 209 K CA 0.061 56.337 56.287 -0.018 0.000 1.086 209 K CB -0.025 32.477 32.500 0.002 0.000 0.840 209 K HN 0.374 nan 8.250 nan 0.000 0.514 210 K N 1.594 121.998 120.400 0.007 0.000 4.075 210 K HA -0.185 4.294 4.320 0.265 0.000 0.278 210 K C -0.587 176.025 176.600 0.020 0.000 0.862 210 K CA 0.085 56.379 56.287 0.012 0.000 0.762 210 K CB -1.004 31.500 32.500 0.006 0.000 1.660 210 K HN 0.013 nan 8.250 nan 0.000 0.437 211 L N 2.119 123.360 121.223 0.030 0.000 2.397 211 L HA 0.077 4.576 4.340 0.265 0.000 0.271 211 L C 1.137 178.024 176.870 0.029 0.000 1.148 211 L CA -0.058 54.804 54.840 0.037 0.000 0.825 211 L CB 0.430 42.520 42.059 0.051 0.000 1.117 211 L HN 0.419 nan 8.230 nan 0.000 0.456 212 D N 1.968 122.386 120.400 0.029 0.000 2.384 212 D HA 0.056 4.855 4.640 0.265 0.000 0.244 212 D C 0.855 177.170 176.300 0.024 0.000 1.251 212 D CA -0.233 53.781 54.000 0.023 0.000 0.961 212 D CB 0.477 41.290 40.800 0.022 0.000 1.116 212 D HN 0.587 nan 8.370 nan 0.000 0.484 213 K N -0.126 120.285 120.400 0.019 0.000 2.147 213 K HA -0.177 4.303 4.320 0.265 0.000 0.205 213 K C 0.805 177.418 176.600 0.022 0.000 1.049 213 K CA 1.476 57.773 56.287 0.017 0.000 0.936 213 K CB -0.287 32.220 32.500 0.012 0.000 0.722 213 K HN 0.304 nan 8.250 nan 0.000 0.446 214 D N 0.890 121.306 120.400 0.027 0.000 2.123 214 D HA -0.055 4.745 4.640 0.265 0.000 0.200 214 D C 1.808 178.136 176.300 0.047 0.000 0.976 214 D CA 0.812 54.833 54.000 0.034 0.000 0.831 214 D CB 0.168 40.988 40.800 0.034 0.000 0.974 214 D HN 0.080 nan 8.370 nan 0.000 0.469 215 K N 0.494 120.926 120.400 0.054 0.000 2.057 215 K HA -0.073 4.406 4.320 0.265 0.000 0.207 215 K C 2.172 178.802 176.600 0.050 0.000 1.049 215 K CA 0.578 56.911 56.287 0.076 0.000 0.931 215 K CB -0.363 32.184 32.500 0.078 0.000 0.714 215 K HN 0.296 nan 8.250 nan 0.000 0.440 216 I N 1.212 121.803 120.570 0.035 0.000 2.127 216 I HA -0.338 3.991 4.170 0.265 0.000 0.241 216 I C 2.498 178.622 176.117 0.010 0.000 1.075 216 I CA 1.398 62.710 61.300 0.021 0.000 1.334 216 I CB -0.344 37.667 38.000 0.017 0.000 1.040 216 I HN 0.100 nan 8.210 nan 0.000 0.405 217 K N 1.556 121.965 120.400 0.015 0.000 2.074 217 K HA -0.244 4.235 4.320 0.265 0.000 0.209 217 K C 1.831 178.431 176.600 -0.000 0.000 1.048 217 K CA 1.842 58.136 56.287 0.011 0.000 0.926 217 K CB -0.265 32.246 32.500 0.018 0.000 0.713 217 K HN 0.336 nan 8.250 nan 0.000 0.444 218 E N -0.265 119.938 120.200 0.005 0.000 2.077 218 E HA -0.155 4.354 4.350 0.265 0.000 0.193 218 E C 1.915 178.422 176.600 -0.155 0.000 0.989 218 E CA 1.689 58.071 56.400 -0.030 0.000 0.800 218 E CB -0.101 29.639 29.700 0.068 0.000 0.746 218 E HN 0.383 nan 8.360 nan 0.000 0.452 219 V N -1.783 118.050 119.914 -0.135 0.000 2.591 219 V HA -0.118 4.161 4.120 0.265 0.000 0.249 219 V C 2.197 178.244 176.094 -0.080 0.000 1.053 219 V CA 0.884 63.072 62.300 -0.186 0.000 1.068 219 V CB -0.492 31.253 31.823 -0.131 0.000 0.689 219 V HN 0.023 nan 8.190 nan 0.000 0.462 220 V N 0.631 120.526 119.914 -0.032 0.000 2.343 220 V HA -0.214 4.066 4.120 0.265 0.000 0.247 220 V C 2.795 178.892 176.094 0.006 0.000 1.051 220 V CA 2.488 64.790 62.300 0.002 0.000 1.036 220 V CB -0.672 31.155 31.823 0.007 0.000 0.654 220 V HN 0.595 nan 8.190 nan 0.000 0.451 221 E N -0.180 120.011 120.200 -0.015 0.000 2.106 221 E HA -0.173 4.337 4.350 0.265 0.000 0.192 221 E C 1.894 178.491 176.600 -0.005 0.000 0.984 221 E CA 0.777 57.174 56.400 -0.004 0.000 0.806 221 E CB -0.347 29.350 29.700 -0.004 0.000 0.750 221 E HN 0.387 nan 8.360 nan 0.000 0.458 222 L N 1.006 122.186 121.223 -0.071 0.000 2.012 222 L HA -0.162 4.337 4.340 0.265 0.000 0.210 222 L C 2.378 179.311 176.870 0.105 0.000 1.073 222 L CA 2.007 56.803 54.840 -0.072 0.000 0.748 222 L CB -0.568 41.309 42.059 -0.303 0.000 0.891 222 L HN 0.071 nan 8.230 nan 0.000 0.431 223 R N -0.264 120.322 120.500 0.144 0.000 2.083 223 R HA -0.258 4.241 4.340 0.265 0.000 0.237 223 R C 2.458 178.855 176.300 0.160 0.000 1.137 223 R CA 2.139 58.373 56.100 0.223 0.000 0.951 223 R CB -0.351 30.026 30.300 0.128 0.000 0.851 223 R HN 0.429 nan 8.270 nan 0.000 0.434 224 K N 0.501 120.958 120.400 0.095 0.000 2.032 224 K HA -0.203 4.276 4.320 0.265 0.000 0.209 224 K C 1.729 178.377 176.600 0.080 0.000 1.048 224 K CA 2.156 58.486 56.287 0.071 0.000 0.927 224 K CB -0.039 32.490 32.500 0.050 0.000 0.712 224 K HN 0.373 nan 8.250 nan 0.000 0.441 225 E N -0.230 120.028 120.200 0.097 0.000 2.072 225 E HA -0.188 4.321 4.350 0.265 0.000 0.191 225 E C 1.890 178.561 176.600 0.119 0.000 0.985 225 E CA 1.292 57.746 56.400 0.090 0.000 0.801 225 E CB -0.268 29.485 29.700 0.088 0.000 0.750 225 E HN 0.370 nan 8.360 nan 0.000 0.452 226 F N 1.603 121.577 119.950 0.040 0.000 2.134 226 F HA -0.163 4.522 4.527 0.265 0.000 0.299 226 F C 1.895 177.701 175.800 0.011 0.000 1.097 226 F CA 1.257 59.290 58.000 0.055 0.000 1.264 226 F CB -0.012 39.076 39.000 0.147 0.000 1.001 226 F HN -0.100 nan 8.300 nan 0.000 0.479 227 L N 0.271 121.492 121.223 -0.004 0.000 2.141 227 L HA -0.190 4.310 4.340 0.265 0.000 0.209 227 L C 2.396 179.188 176.870 -0.131 0.000 1.094 227 L CA 1.194 55.958 54.840 -0.126 0.000 0.763 227 L CB -0.659 41.394 42.059 -0.011 0.000 0.908 227 L HN 0.111 nan 8.230 nan 0.000 0.437 228 K N 0.229 120.587 120.400 -0.070 0.000 2.057 228 K HA -0.190 4.289 4.320 0.265 0.000 0.207 228 K C 2.157 178.700 176.600 -0.094 0.000 1.049 228 K CA 1.252 57.505 56.287 -0.057 0.000 0.931 228 K CB -0.031 32.457 32.500 -0.019 0.000 0.714 228 K HN 0.105 nan 8.250 nan 0.000 0.440 229 K N 1.162 121.481 120.400 -0.135 0.000 2.026 229 K HA -0.027 4.452 4.320 0.265 0.000 0.208 229 K C 1.975 178.449 176.600 -0.211 0.000 1.048 229 K CA 0.979 57.174 56.287 -0.154 0.000 0.929 229 K CB -0.144 32.261 32.500 -0.157 0.000 0.713 229 K HN 0.061 nan 8.250 nan 0.000 0.439 230 I N 0.888 121.245 120.570 -0.355 0.000 2.151 230 I HA -0.395 3.934 4.170 0.265 0.000 0.243 230 I C 1.945 177.962 176.117 -0.167 0.000 1.080 230 I CA 1.567 62.678 61.300 -0.315 0.000 1.339 230 I CB -0.209 37.544 38.000 -0.412 0.000 1.039 230 I HN 0.207 nan 8.210 nan 0.000 0.409 231 K N 0.434 120.754 120.400 -0.133 0.000 1.980 231 K HA -0.121 4.358 4.320 0.265 0.000 0.208 231 K C 1.369 177.933 176.600 -0.061 0.000 1.043 231 K CA 0.838 57.078 56.287 -0.078 0.000 0.938 231 K CB -0.165 32.302 32.500 -0.056 0.000 0.724 231 K HN 0.128 nan 8.250 nan 0.000 0.438 237 D N 4.264 124.671 120.400 0.012 0.000 2.392 237 D HA 0.771 5.571 4.640 0.265 0.000 0.228 237 D C 0.997 177.315 176.300 0.030 0.000 1.074 237 D CA 0.441 54.453 54.000 0.019 0.000 0.838 237 D CB 1.969 42.782 40.800 0.022 0.000 1.067 237 D HN 0.967 nan 8.370 nan 0.000 0.511 238 A N 3.742 126.577 122.820 0.025 0.000 1.884 238 A HA -0.259 4.220 4.320 0.265 0.000 0.219 238 A C 1.828 179.441 177.584 0.048 0.000 1.197 238 A CA 2.179 54.236 52.037 0.034 0.000 0.637 238 A CB -0.667 18.347 19.000 0.023 0.000 0.827 238 A HN 0.726 nan 8.150 nan 0.000 0.450 239 D N -1.794 118.629 120.400 0.038 0.000 2.178 239 D HA -0.146 4.653 4.640 0.265 0.000 0.202 239 D C 2.169 178.500 176.300 0.052 0.000 0.974 239 D CA 1.031 55.054 54.000 0.037 0.000 0.841 239 D CB -0.010 40.803 40.800 0.021 0.000 0.953 239 D HN 0.201 nan 8.370 nan 0.000 0.478 240 R N 0.290 120.824 120.500 0.056 0.000 2.062 240 R HA -0.024 4.475 4.340 0.265 0.000 0.229 240 R C 2.152 178.521 176.300 0.114 0.000 1.128 240 R CA 0.690 56.831 56.100 0.069 0.000 0.960 240 R CB -0.878 29.456 30.300 0.056 0.000 0.855 240 R HN 0.194 nan 8.270 nan 0.000 0.432 241 V N 1.610 121.602 119.914 0.129 0.000 2.287 241 V HA -0.254 4.025 4.120 0.265 0.000 0.248 241 V C 2.481 178.737 176.094 0.271 0.000 1.053 241 V CA 1.753 64.189 62.300 0.227 0.000 1.027 241 V CB -0.397 31.524 31.823 0.164 0.000 0.646 241 V HN 0.244 nan 8.190 nan 0.000 0.447 242 L N -0.492 120.832 121.223 0.168 0.000 2.109 242 L HA -0.138 4.361 4.340 0.265 0.000 0.207 242 L C 2.531 179.483 176.870 0.137 0.000 1.086 242 L CA 1.581 56.517 54.840 0.159 0.000 0.760 242 L CB -0.626 41.500 42.059 0.112 0.000 0.910 242 L HN 0.284 nan 8.230 nan 0.000 0.437 243 K N 0.457 120.914 120.400 0.096 0.000 2.057 243 K HA -0.248 4.231 4.320 0.265 0.000 0.207 243 K C 2.072 178.703 176.600 0.051 0.000 1.049 243 K CA 1.591 57.914 56.287 0.060 0.000 0.931 243 K CB 0.117 32.644 32.500 0.044 0.000 0.714 243 K HN 0.046 nan 8.250 nan 0.000 0.440 244 E N 0.098 120.354 120.200 0.093 0.000 2.106 244 E HA -0.155 4.354 4.350 0.265 0.000 0.192 244 E C 1.594 178.174 176.600 -0.033 0.000 0.984 244 E CA 0.924 57.374 56.400 0.084 0.000 0.806 244 E CB -0.313 29.508 29.700 0.201 0.000 0.750 244 E HN 0.320 nan 8.360 nan 0.000 0.458 245 F N 1.427 121.214 119.950 -0.272 0.000 2.095 245 F HA -0.188 4.498 4.527 0.266 0.000 0.298 245 F C 1.824 177.393 175.800 -0.386 0.000 1.104 245 F CA 1.707 59.340 58.000 -0.611 0.000 1.232 245 F CB -0.150 38.481 39.000 -0.615 0.000 0.987 245 F HN -0.062 nan 8.300 nan 0.000 0.475 246 K N -0.093 120.146 120.400 -0.268 0.000 2.032 246 K HA -0.204 4.275 4.320 0.265 0.000 0.209 246 K C 1.813 178.267 176.600 -0.244 0.000 1.048 246 K CA 1.774 57.891 56.287 -0.284 0.000 0.927 246 K CB -0.450 32.038 32.500 -0.020 0.000 0.712 246 K HN 0.237 nan 8.250 nan 0.000 0.441 247 D N 0.911 121.228 120.400 -0.138 0.000 2.149 247 D HA -0.158 4.642 4.640 0.265 0.000 0.198 247 D C 1.853 178.078 176.300 -0.125 0.000 0.990 247 D CA 0.802 54.753 54.000 -0.081 0.000 0.839 247 D CB -0.152 40.630 40.800 -0.031 0.000 0.948 247 D HN 0.045 nan 8.370 nan 0.000 0.460 248 L N 0.609 121.697 121.223 -0.226 0.000 2.027 248 L HA -0.084 4.415 4.340 0.265 0.000 0.206 248 L C 2.190 178.904 176.870 -0.260 0.000 1.074 248 L CA 1.356 56.063 54.840 -0.221 0.000 0.745 248 L CB -0.660 41.223 42.059 -0.294 0.000 0.898 248 L HN -0.010 nan 8.230 nan 0.000 0.433 249 L N -0.267 120.641 121.223 -0.525 0.000 2.042 249 L HA -0.273 4.226 4.340 0.265 0.000 0.210 249 L C 2.260 179.067 176.870 -0.105 0.000 1.076 249 L CA 2.045 56.605 54.840 -0.467 0.000 0.749 249 L CB -0.764 40.697 42.059 -0.996 0.000 0.893 249 L HN 0.478 nan 8.230 nan 0.000 0.432 250 N N -0.866 117.809 118.700 -0.041 0.000 2.058 250 N HA -0.179 4.721 4.740 0.265 0.000 0.191 250 N C 1.919 177.451 175.510 0.038 0.000 1.037 250 N CA 1.455 54.547 53.050 0.071 0.000 0.848 250 N CB -0.123 38.402 38.487 0.064 0.000 1.021 250 N HN 0.136 nan 8.380 nan 0.000 0.422 251 S N -0.140 115.566 115.700 0.010 0.000 2.374 251 S HA -0.167 4.462 4.470 0.265 0.000 0.227 251 S C 0.776 175.392 174.600 0.026 0.000 1.037 251 S CA 1.016 59.224 58.200 0.013 0.000 1.024 251 S CB -0.328 62.879 63.200 0.011 0.000 0.861 251 S HN 0.331 nan 8.310 nan 0.000 0.456 252 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 252 Y HA 0.000 4.710 4.550 0.266 0.000 0.201 252 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 252 Y CB 0.000 38.410 38.460 -0.082 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758