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 2nzx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPLGSARK ILSYQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDNPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.181 0.000 1.140 1 M CA 0.000 55.456 55.300 0.260 0.000 0.988 1 M CB 0.000 32.736 32.600 0.226 0.000 1.302 2 F N 1.711 121.702 119.950 0.070 0.000 2.259 2 F HA -0.017 4.510 4.527 0.000 0.000 0.298 2 F C 1.839 177.508 175.800 -0.218 0.000 1.088 2 F CA 2.171 60.073 58.000 -0.163 0.000 1.358 2 F CB 0.168 38.880 39.000 -0.481 0.000 1.040 2 F HN 0.821 nan 8.300 nan 0.000 0.505 3 Q N 1.276 121.041 119.800 -0.058 0.000 2.112 3 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 3 Q C -0.795 175.070 176.000 -0.226 0.000 0.987 3 Q CA 2.504 58.234 55.803 -0.121 0.000 0.858 3 Q CB -1.524 27.279 28.738 0.108 0.000 0.905 3 Q HN 0.248 nan 8.270 nan 0.000 0.420 4 P HA -0.126 nan 4.420 nan 0.000 0.221 4 P C 1.248 178.384 177.300 -0.273 0.000 1.150 4 P CA 0.769 63.759 63.100 -0.183 0.000 0.800 4 P CB -0.048 31.573 31.700 -0.132 0.000 0.787 5 L N -0.172 120.809 121.223 -0.404 0.000 2.056 5 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 5 L C 2.299 178.935 176.870 -0.389 0.000 1.078 5 L CA 1.575 56.167 54.840 -0.414 0.000 0.749 5 L CB -1.777 39.984 42.059 -0.497 0.000 0.901 5 L HN -0.157 nan 8.230 nan 0.000 0.433 6 L N -0.324 120.464 121.223 -0.725 0.000 2.046 6 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 6 L C 2.054 178.849 176.870 -0.125 0.000 1.077 6 L CA 1.858 56.423 54.840 -0.458 0.000 0.747 6 L CB -1.020 40.713 42.059 -0.545 0.000 0.896 6 L HN 0.300 nan 8.230 nan 0.000 0.432 7 D N -0.057 120.255 120.400 -0.147 0.000 2.123 7 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 7 D C 2.170 178.453 176.300 -0.029 0.000 0.992 7 D CA 1.591 55.551 54.000 -0.066 0.000 0.833 7 D CB -0.181 40.574 40.800 -0.075 0.000 0.954 7 D HN 0.512 nan 8.370 nan 0.000 0.455 8 A N -0.133 122.658 122.820 -0.048 0.000 1.929 8 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 8 A C 2.149 179.889 177.584 0.260 0.000 1.176 8 A CA 0.970 53.007 52.037 0.001 0.000 0.628 8 A CB -0.870 17.990 19.000 -0.234 0.000 0.816 8 A HN 0.308 nan 8.150 nan 0.000 0.444 9 Y N 0.527 120.989 120.300 0.271 0.000 2.145 9 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 9 Y C 2.342 178.290 175.900 0.081 0.000 1.145 9 Y CA 1.928 60.211 58.100 0.305 0.000 1.148 9 Y CB -0.440 38.080 38.460 0.100 0.000 0.981 9 Y HN 0.057 nan 8.280 nan 0.000 0.507 10 V N 0.695 120.574 119.914 -0.058 0.000 2.287 10 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 10 V C 2.383 178.392 176.094 -0.141 0.000 1.053 10 V CA 2.263 64.500 62.300 -0.104 0.000 1.027 10 V CB -0.556 31.277 31.823 0.017 0.000 0.646 10 V HN 0.384 nan 8.190 nan 0.000 0.447 11 E N 0.552 120.716 120.200 -0.061 0.000 2.110 11 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 11 E C 2.480 179.038 176.600 -0.070 0.000 0.988 11 E CA 1.670 58.044 56.400 -0.044 0.000 0.804 11 E CB -0.552 29.150 29.700 0.003 0.000 0.745 11 E HN 0.767 nan 8.360 nan 0.000 0.458 12 S N 0.151 115.822 115.700 -0.049 0.000 2.474 12 S HA 0.050 4.519 4.470 -0.000 0.000 0.235 12 S C 1.836 176.265 174.600 -0.285 0.000 0.997 12 S CA 0.802 58.991 58.200 -0.018 0.000 0.949 12 S CB 0.061 63.389 63.200 0.212 0.000 0.766 12 S HN 0.199 nan 8.310 nan 0.000 0.517 13 A N 0.809 123.242 122.820 -0.644 0.000 2.275 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.212 13 A C 1.049 178.247 177.584 -0.643 0.000 1.201 13 A CA 0.003 51.262 52.037 -1.298 0.000 0.843 13 A CB -0.322 17.901 19.000 -1.295 0.000 0.873 13 A HN 0.434 nan 8.150 nan 0.000 0.492 14 S N 1.120 116.645 115.700 -0.292 0.000 2.455 14 S HA 0.548 5.018 4.470 -0.000 0.000 0.278 14 S C -0.054 174.505 174.600 -0.067 0.000 1.216 14 S CA -0.398 57.720 58.200 -0.137 0.000 1.055 14 S CB -0.465 62.688 63.200 -0.077 0.000 0.939 14 S HN 0.503 nan 8.310 nan 0.000 0.494 15 I N 1.154 121.700 120.570 -0.039 0.000 3.074 15 I HA 0.715 4.885 4.170 -0.000 0.000 0.310 15 I C -0.810 175.295 176.117 -0.021 0.000 1.153 15 I CA -1.527 59.771 61.300 -0.003 0.000 0.993 15 I CB 1.673 39.695 38.000 0.036 0.000 1.237 15 I HN 0.288 nan 8.210 nan 0.000 0.443 16 E N 1.999 122.186 120.200 -0.022 0.000 2.392 16 E HA 0.219 4.569 4.350 -0.000 0.000 0.259 16 E C -0.448 176.126 176.600 -0.044 0.000 1.108 16 E CA -0.664 55.718 56.400 -0.030 0.000 0.916 16 E CB 0.427 30.110 29.700 -0.028 0.000 0.989 16 E HN 0.433 nan 8.360 nan 0.000 0.432 17 K N 1.324 121.698 120.400 -0.043 0.000 2.440 17 K HA -0.018 4.302 4.320 -0.000 0.000 0.270 17 K C 0.058 176.620 176.600 -0.064 0.000 0.980 17 K CA -0.291 55.966 56.287 -0.051 0.000 0.953 17 K CB 0.381 32.856 32.500 -0.041 0.000 0.925 17 K HN 0.502 nan 8.250 nan 0.000 0.497 18 M N 3.741 123.294 119.600 -0.078 0.000 2.474 18 M HA -0.078 4.402 4.480 -0.000 0.000 0.352 18 M C 0.868 177.121 176.300 -0.079 0.000 1.690 18 M CA 0.374 55.617 55.300 -0.095 0.000 1.112 18 M CB 0.192 32.729 32.600 -0.106 0.000 2.062 18 M HN 0.850 nan 8.290 nan 0.000 0.461 19 A N 4.499 127.271 122.820 -0.081 0.000 1.830 19 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 19 A C 1.251 178.794 177.584 -0.068 0.000 1.218 19 A CA 1.350 53.347 52.037 -0.066 0.000 0.628 19 A CB -0.884 18.077 19.000 -0.065 0.000 0.860 19 A HN 0.779 nan 8.150 nan 0.000 0.454 20 S N -0.268 115.384 115.700 -0.081 0.000 2.631 20 S HA -0.066 4.404 4.470 -0.000 0.000 0.311 20 S C 1.244 175.803 174.600 -0.068 0.000 1.254 20 S CA 0.825 58.980 58.200 -0.076 0.000 1.039 20 S CB 0.411 63.552 63.200 -0.098 0.000 0.753 20 S HN 0.649 nan 8.310 nan 0.000 0.494 21 K N 2.503 122.871 120.400 -0.053 0.000 2.103 21 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 21 K C 0.456 177.027 176.600 -0.049 0.000 1.052 21 K CA 1.214 57.474 56.287 -0.045 0.000 0.945 21 K CB -0.116 32.364 32.500 -0.034 0.000 0.722 21 K HN 0.500 nan 8.250 nan 0.000 0.443 22 S N 1.111 116.780 115.700 -0.052 0.000 2.733 22 S HA 0.430 4.900 4.470 -0.000 0.000 0.294 22 S C -2.818 171.743 174.600 -0.066 0.000 1.149 22 S CA -1.667 56.502 58.200 -0.052 0.000 1.034 22 S CB 1.363 64.542 63.200 -0.034 0.000 1.015 22 S HN 0.117 nan 8.310 nan 0.000 0.486 23 P HA 0.141 nan 4.420 nan 0.000 0.260 23 P C -2.371 174.889 177.300 -0.067 0.000 1.172 23 P CA -0.542 62.486 63.100 -0.120 0.000 0.760 23 P CB -0.633 30.978 31.700 -0.149 0.000 0.773 24 P HA 0.067 nan 4.420 nan 0.000 0.268 24 P C -2.347 175.001 177.300 0.079 0.000 1.208 24 P CA -1.160 61.951 63.100 0.018 0.000 0.777 24 P CB -0.771 30.949 31.700 0.033 0.000 0.875 25 P HA 0.212 nan 4.420 nan 0.000 0.275 25 P C -0.918 176.395 177.300 0.022 0.000 1.228 25 P CA -0.140 62.982 63.100 0.036 0.000 0.786 25 P CB 0.673 32.384 31.700 0.019 0.000 0.927 26 L N 3.092 124.287 121.223 -0.047 0.000 2.441 26 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 26 L C -0.828 175.945 176.870 -0.162 0.000 0.973 26 L CA -0.758 53.985 54.840 -0.162 0.000 0.842 26 L CB 1.717 43.564 42.059 -0.353 0.000 1.239 26 L HN 0.091 nan 8.230 nan 0.000 0.406 27 K N 5.720 126.024 120.400 -0.161 0.000 2.240 27 K HA 0.672 4.992 4.320 -0.000 0.000 0.271 27 K C -1.036 175.429 176.600 -0.225 0.000 1.018 27 K CA -0.036 56.086 56.287 -0.274 0.000 0.874 27 K CB 1.305 33.627 32.500 -0.297 0.000 1.098 27 K HN 0.542 nan 8.250 nan 0.000 0.458 28 I N 2.380 122.816 120.570 -0.223 0.000 2.418 28 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 28 I C -0.287 175.790 176.117 -0.066 0.000 1.008 28 I CA -1.168 60.079 61.300 -0.088 0.000 1.104 28 I CB 2.029 40.005 38.000 -0.039 0.000 1.264 28 I HN 0.557 nan 8.210 nan 0.000 0.438 29 A N 6.820 129.643 122.820 0.004 0.000 2.366 29 A HA 0.699 5.019 4.320 -0.000 0.000 0.272 29 A C -0.017 177.532 177.584 -0.059 0.000 1.135 29 A CA -0.312 51.738 52.037 0.021 0.000 0.804 29 A CB 0.599 19.639 19.000 0.067 0.000 1.064 29 A HN 0.618 nan 8.150 nan 0.000 0.499 30 V N -0.736 119.063 119.914 -0.193 0.000 3.145 30 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 30 V C 0.589 176.291 176.094 -0.653 0.000 1.238 30 V CA -0.788 61.209 62.300 -0.505 0.000 1.066 30 V CB 0.792 32.149 31.823 -0.776 0.000 1.144 30 V HN 1.722 nan 8.190 nan 0.000 0.465 31 A N 1.451 123.535 122.820 -1.226 0.000 2.561 31 A HA 0.156 4.476 4.320 -0.000 0.000 0.251 31 A C 1.067 178.203 177.584 -0.747 0.000 1.062 31 A CA 0.274 51.644 52.037 -1.112 0.000 0.761 31 A CB -0.774 17.039 19.000 -1.979 0.000 0.986 31 A HN 0.873 nan 8.150 nan 0.000 0.510 32 N N 2.531 121.049 118.700 -0.302 0.000 2.289 32 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 32 N C 1.450 176.967 175.510 0.013 0.000 1.016 32 N CA 1.763 54.753 53.050 -0.100 0.000 0.872 32 N CB -0.139 38.353 38.487 0.009 0.000 0.973 32 N HN 1.016 nan 8.380 nan 0.000 0.433 33 W N -0.145 121.149 121.300 -0.010 0.000 2.770 33 W HA 0.135 4.795 4.660 -0.000 0.000 0.256 33 W C -0.274 176.379 176.519 0.224 0.000 1.291 33 W CA -0.808 56.591 57.345 0.090 0.000 1.396 33 W CB -1.045 28.470 29.460 0.092 0.000 1.114 33 W HN -0.160 nan 8.180 nan 0.000 0.637 34 W N 2.819 123.830 121.300 -0.482 0.000 2.231 34 W HA 0.357 5.017 4.660 -0.000 0.000 0.341 34 W C 0.886 177.340 176.519 -0.108 0.000 1.298 34 W CA 0.158 57.244 57.345 -0.430 0.000 1.266 34 W CB -0.110 29.045 29.460 -0.509 0.000 1.172 34 W HN -0.129 nan 8.180 nan 0.000 0.568 35 G N 1.379 110.270 108.800 0.151 0.000 2.753 35 G HA2 0.131 4.091 3.960 -0.000 0.000 0.285 35 G HA3 0.131 4.091 3.960 -0.000 0.000 0.285 35 G C 0.342 175.268 174.900 0.043 0.000 1.344 35 G CA -0.504 44.659 45.100 0.104 0.000 1.050 35 G HN 0.398 nan 8.290 nan 0.000 0.532 36 D N -0.870 119.548 120.400 0.030 0.000 2.309 36 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 36 D C 1.892 178.164 176.300 -0.046 0.000 0.968 36 D CA 0.865 54.866 54.000 0.003 0.000 0.882 36 D CB 0.361 41.169 40.800 0.012 0.000 0.918 36 D HN 0.658 nan 8.370 nan 0.000 0.503 37 E N 0.867 121.032 120.200 -0.057 0.000 2.046 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 37 E C 1.514 177.993 176.600 -0.203 0.000 0.982 37 E CA 0.961 57.304 56.400 -0.094 0.000 0.800 37 E CB 0.262 29.928 29.700 -0.057 0.000 0.756 37 E HN 0.031 nan 8.360 nan 0.000 0.449 38 E N 0.414 120.415 120.200 -0.331 0.000 2.152 38 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 38 E C 1.950 178.092 176.600 -0.764 0.000 0.983 38 E CA 0.827 56.775 56.400 -0.753 0.000 0.818 38 E CB -0.033 28.794 29.700 -1.455 0.000 0.758 38 E HN 0.375 nan 8.360 nan 0.000 0.467 39 I N 0.778 121.133 120.570 -0.359 0.000 2.202 39 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 39 I C 2.036 178.084 176.117 -0.115 0.000 1.091 39 I CA 1.205 62.452 61.300 -0.089 0.000 1.368 39 I CB -0.204 37.831 38.000 0.059 0.000 1.058 39 I HN 0.034 nan 8.210 nan 0.000 0.410 40 K N 0.470 120.791 120.400 -0.131 0.000 2.063 40 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 40 K C 2.055 178.566 176.600 -0.148 0.000 1.048 40 K CA 1.694 57.905 56.287 -0.128 0.000 0.928 40 K CB -0.195 32.249 32.500 -0.092 0.000 0.713 40 K HN 0.319 nan 8.250 nan 0.000 0.442 41 E N 0.304 120.404 120.200 -0.167 0.000 2.051 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 41 E C 1.818 178.369 176.600 -0.082 0.000 0.991 41 E CA 1.125 57.444 56.400 -0.136 0.000 0.799 41 E CB -0.114 29.469 29.700 -0.195 0.000 0.748 41 E HN 0.243 nan 8.360 nan 0.000 0.449 42 F N 1.559 121.320 119.950 -0.315 0.000 2.186 42 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 42 F C 1.783 177.391 175.800 -0.320 0.000 1.090 42 F CA 1.336 59.204 58.000 -0.220 0.000 1.307 42 F CB 0.020 38.941 39.000 -0.132 0.000 1.019 42 F HN -0.124 nan 8.300 nan 0.000 0.489 43 K N -0.295 119.749 120.400 -0.593 0.000 2.362 43 K HA -0.154 4.166 4.320 -0.000 0.000 0.200 43 K C 1.534 177.768 176.600 -0.610 0.000 1.046 43 K CA 1.064 56.624 56.287 -1.210 0.000 0.952 43 K CB -0.360 31.670 32.500 -0.784 0.000 0.753 43 K HN 0.386 nan 8.250 nan 0.000 0.466 44 N N 1.153 119.703 118.700 -0.249 0.000 2.205 44 N HA -0.030 4.710 4.740 -0.000 0.000 0.201 44 N C -0.289 175.319 175.510 0.163 0.000 1.128 44 N CA -0.128 52.934 53.050 0.021 0.000 0.867 44 N CB 0.570 39.104 38.487 0.078 0.000 0.996 44 N HN 0.061 nan 8.380 nan 0.000 0.503 45 S N -0.533 115.165 115.700 -0.004 0.000 2.593 45 S HA 0.042 4.512 4.470 -0.000 0.000 0.269 45 S C 1.456 175.900 174.600 -0.260 0.000 1.334 45 S CA -0.629 57.567 58.200 -0.007 0.000 1.015 45 S CB 1.724 64.917 63.200 -0.011 0.000 0.912 45 S HN -0.045 nan 8.310 nan 0.000 0.541 46 V N 2.056 121.756 119.914 -0.357 0.000 2.407 46 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 46 V C 2.133 178.039 176.094 -0.314 0.000 1.055 46 V CA 2.037 64.006 62.300 -0.551 0.000 1.049 46 V CB -0.729 30.943 31.823 -0.252 0.000 0.662 46 V HN 0.863 nan 8.190 nan 0.000 0.455 47 L N -0.358 120.727 121.223 -0.230 0.000 2.046 47 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 47 L C 2.225 178.854 176.870 -0.402 0.000 1.077 47 L CA 2.708 57.381 54.840 -0.278 0.000 0.747 47 L CB -1.048 40.876 42.059 -0.225 0.000 0.896 47 L HN 0.554 nan 8.230 nan 0.000 0.432 48 Y N -1.100 118.843 120.300 -0.595 0.000 2.200 48 Y HA -0.302 4.248 4.550 -0.000 0.000 0.290 48 Y C 2.370 178.043 175.900 -0.377 0.000 1.137 48 Y CA 1.953 59.670 58.100 -0.639 0.000 1.163 48 Y CB -0.458 37.460 38.460 -0.904 0.000 0.988 48 Y HN 0.285 nan 8.280 nan 0.000 0.518 49 F N 0.318 120.117 119.950 -0.251 0.000 2.091 49 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 49 F C 2.018 177.604 175.800 -0.357 0.000 1.103 49 F CA 2.109 59.960 58.000 -0.249 0.000 1.228 49 F CB -0.347 38.432 39.000 -0.368 0.000 0.984 49 F HN 0.028 nan 8.300 nan 0.000 0.477 50 I N 0.151 120.413 120.570 -0.513 0.000 2.202 50 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 50 I C 2.259 178.085 176.117 -0.485 0.000 1.091 50 I CA 1.252 62.140 61.300 -0.686 0.000 1.368 50 I CB -0.549 36.990 38.000 -0.769 0.000 1.058 50 I HN 0.186 nan 8.210 nan 0.000 0.410 51 L N 0.464 121.407 121.223 -0.466 0.000 2.083 51 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 51 L C 2.729 179.416 176.870 -0.304 0.000 1.083 51 L CA 1.587 56.216 54.840 -0.352 0.000 0.752 51 L CB -0.740 40.992 42.059 -0.545 0.000 0.899 51 L HN 0.372 nan 8.230 nan 0.000 0.433 52 S N -1.082 114.330 115.700 -0.481 0.000 2.469 52 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 52 S C 1.811 176.212 174.600 -0.332 0.000 0.998 52 S CA 0.587 58.535 58.200 -0.419 0.000 0.957 52 S CB -0.222 62.718 63.200 -0.432 0.000 0.764 52 S HN 0.420 nan 8.310 nan 0.000 0.514 53 Q N 0.597 120.168 119.800 -0.380 0.000 2.369 53 Q HA 0.170 4.510 4.340 -0.000 0.000 0.206 53 Q C 1.442 177.274 176.000 -0.280 0.000 0.963 53 Q CA 0.736 56.343 55.803 -0.326 0.000 0.894 53 Q CB -0.109 28.436 28.738 -0.323 0.000 0.965 53 Q HN 0.558 nan 8.270 nan 0.000 0.475 54 R N -1.375 118.930 120.500 -0.325 0.000 2.521 54 R HA 0.236 4.576 4.340 -0.000 0.000 0.289 54 R C -0.263 175.589 176.300 -0.747 0.000 0.936 54 R CA 0.071 55.857 56.100 -0.524 0.000 1.089 54 R CB 0.979 30.889 30.300 -0.651 0.000 1.348 54 R HN 0.138 nan 8.270 nan 0.000 0.536 55 Y N -0.813 119.358 120.300 -0.215 0.000 2.588 55 Y HA 0.324 4.874 4.550 -0.000 0.000 0.343 55 Y C 0.013 175.791 175.900 -0.204 0.000 1.065 55 Y CA -0.874 57.110 58.100 -0.193 0.000 1.038 55 Y CB 1.828 40.157 38.460 -0.217 0.000 1.297 55 Y HN -0.331 nan 8.280 nan 0.000 0.467 56 T N 3.800 118.365 114.554 0.019 0.000 2.811 56 T HA 0.467 4.817 4.350 -0.000 0.000 0.309 56 T C -0.135 174.536 174.700 -0.049 0.000 1.005 56 T CA -0.364 61.715 62.100 -0.036 0.000 0.955 56 T CB -0.622 68.235 68.868 -0.018 0.000 0.970 56 T HN 0.295 nan 8.240 nan 0.000 0.496 57 I N 3.286 123.785 120.570 -0.118 0.000 2.416 57 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 57 I C 0.703 176.798 176.117 -0.037 0.000 1.051 57 I CA -0.132 61.080 61.300 -0.145 0.000 1.375 57 I CB 0.751 38.543 38.000 -0.347 0.000 1.407 57 I HN 0.405 nan 8.210 nan 0.000 0.516 58 T N 7.216 121.741 114.554 -0.049 0.000 2.824 58 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 58 T C -0.185 174.476 174.700 -0.065 0.000 0.993 58 T CA -0.572 61.520 62.100 -0.014 0.000 0.967 58 T CB 1.267 70.118 68.868 -0.027 0.000 0.960 58 T HN 0.276 nan 8.240 nan 0.000 0.441 59 L N 3.790 125.043 121.223 0.050 0.000 2.325 59 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 59 L C -0.248 176.688 176.870 0.109 0.000 1.054 59 L CA -0.925 53.955 54.840 0.066 0.000 0.804 59 L CB 0.736 42.908 42.059 0.189 0.000 1.200 59 L HN 0.554 nan 8.230 nan 0.000 0.436 60 H N 2.055 121.145 119.070 0.034 0.000 2.529 60 H HA 0.343 4.899 4.556 -0.000 0.000 0.348 60 H C -0.478 174.830 175.328 -0.032 0.000 1.079 60 H CA -0.623 55.429 56.048 0.008 0.000 1.198 60 H CB 2.178 31.943 29.762 0.005 0.000 1.521 60 H HN 0.545 nan 8.280 nan 0.000 0.514 61 Q N 0.956 120.807 119.800 0.085 0.000 2.164 61 Q HA 0.102 4.442 4.340 -0.000 0.000 0.226 61 Q C 0.128 176.117 176.000 -0.018 0.000 0.813 61 Q CA -0.249 55.555 55.803 0.000 0.000 0.978 61 Q CB 1.193 29.925 28.738 -0.009 0.000 1.149 61 Q HN 0.347 nan 8.270 nan 0.000 0.489 62 N N 2.474 121.153 118.700 -0.035 0.000 2.458 62 N HA 0.063 4.803 4.740 -0.000 0.000 0.270 62 N C -1.722 173.739 175.510 -0.083 0.000 1.102 62 N CA -1.401 51.606 53.050 -0.072 0.000 0.967 62 N CB 1.302 39.717 38.487 -0.120 0.000 1.078 62 N HN 0.003 nan 8.380 nan 0.000 0.471 63 P HA -0.000 nan 4.420 nan 0.000 0.237 63 P C -0.517 176.706 177.300 -0.129 0.000 1.178 63 P CA 0.757 63.808 63.100 -0.083 0.000 0.766 63 P CB 0.232 31.893 31.700 -0.066 0.000 0.876 64 N N 0.369 118.977 118.700 -0.154 0.000 2.546 64 N HA 0.151 4.891 4.740 -0.000 0.000 0.286 64 N C -0.259 175.074 175.510 -0.295 0.000 1.259 64 N CA -0.183 52.738 53.050 -0.214 0.000 0.939 64 N CB 0.364 38.748 38.487 -0.171 0.000 1.243 64 N HN 0.204 nan 8.380 nan 0.000 0.511 65 E N 0.063 120.084 120.200 -0.298 0.000 2.343 65 E HA 0.308 4.658 4.350 -0.000 0.000 0.270 65 E C -0.903 175.547 176.600 -0.251 0.000 0.895 65 E CA -0.767 55.434 56.400 -0.332 0.000 0.767 65 E CB 1.853 31.312 29.700 -0.401 0.000 1.248 65 E HN 0.049 nan 8.360 nan 0.000 0.440 66 F N 0.783 120.740 119.950 0.012 0.000 2.382 66 F HA 0.336 4.863 4.527 -0.000 0.000 0.331 66 F C 0.787 176.695 175.800 0.182 0.000 1.121 66 F CA 0.178 58.222 58.000 0.073 0.000 1.183 66 F CB 1.295 40.327 39.000 0.054 0.000 1.207 66 F HN 0.200 nan 8.300 nan 0.000 0.555 67 S N 0.161 116.068 115.700 0.345 0.000 2.607 67 S HA 0.192 4.662 4.470 -0.000 0.000 0.273 67 S C -0.083 174.607 174.600 0.149 0.000 1.148 67 S CA -0.835 57.509 58.200 0.240 0.000 0.833 67 S CB 1.894 65.205 63.200 0.186 0.000 1.130 67 S HN 0.574 nan 8.310 nan 0.000 0.470 68 D N 0.581 121.021 120.400 0.067 0.000 2.137 68 D HA 0.125 4.765 4.640 -0.000 0.000 0.202 68 D C 0.213 176.553 176.300 0.066 0.000 0.970 68 D CA 1.253 55.277 54.000 0.039 0.000 0.837 68 D CB 0.203 40.987 40.800 -0.027 0.000 0.981 68 D HN 0.274 nan 8.370 nan 0.000 0.475 69 L N 0.350 121.616 121.223 0.071 0.000 2.388 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 69 L C -0.772 176.196 176.870 0.163 0.000 0.998 69 L CA -0.921 54.005 54.840 0.143 0.000 0.817 69 L CB 3.141 45.297 42.059 0.162 0.000 1.338 69 L HN -0.360 nan 8.230 nan 0.000 0.414 70 V N 1.963 122.008 119.914 0.218 0.000 2.448 70 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 70 V C -0.995 175.289 176.094 0.318 0.000 1.025 70 V CA -0.477 61.940 62.300 0.194 0.000 0.859 70 V CB 1.730 33.636 31.823 0.138 0.000 0.988 70 V HN 0.492 nan 8.190 nan 0.000 0.431 71 F N 3.889 123.885 119.950 0.076 0.000 2.529 71 F HA 0.917 5.443 4.527 -0.000 0.000 0.320 71 F C 0.343 176.150 175.800 0.012 0.000 1.118 71 F CA 0.764 58.829 58.000 0.108 0.000 0.915 71 F CB 1.852 40.902 39.000 0.084 0.000 1.161 71 F HN 0.853 nan 8.300 nan 0.000 0.445 72 G N 4.368 112.796 108.800 -0.619 0.000 2.247 72 G HA2 0.072 4.032 3.960 -0.000 0.000 0.229 72 G HA3 0.072 4.032 3.960 -0.000 0.000 0.229 72 G C -1.836 172.854 174.900 -0.350 0.000 1.345 72 G CA -0.564 44.242 45.100 -0.489 0.000 1.100 72 G HN 0.937 nan 8.290 nan 0.000 0.473 73 N N 1.686 120.295 118.700 -0.151 0.000 2.732 73 N HA 0.435 5.175 4.740 -0.000 0.000 0.235 73 N C -2.612 172.984 175.510 0.143 0.000 1.466 73 N CA -0.723 52.319 53.050 -0.013 0.000 0.751 73 N CB 1.375 39.730 38.487 -0.220 0.000 1.317 73 N HN 0.501 nan 8.380 nan 0.000 0.525 74 P HA 0.130 nan 4.420 nan 0.000 0.266 74 P C -0.385 177.006 177.300 0.151 0.000 1.195 74 P CA 0.017 63.215 63.100 0.164 0.000 0.768 74 P CB 1.383 33.155 31.700 0.120 0.000 0.838 75 L N 0.832 122.127 121.223 0.121 0.000 2.271 75 L HA 0.615 4.955 4.340 -0.000 0.000 0.265 75 L C 1.541 178.443 176.870 0.055 0.000 1.013 75 L CA -0.320 54.568 54.840 0.080 0.000 0.820 75 L CB 0.973 43.063 42.059 0.052 0.000 1.352 75 L HN 0.715 nan 8.230 nan 0.000 0.443 76 G N 0.220 109.042 108.800 0.036 0.000 2.634 76 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.309 76 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.309 76 G C 0.901 175.822 174.900 0.035 0.000 1.265 76 G CA 0.554 45.669 45.100 0.026 0.000 0.998 76 G HN 0.616 nan 8.290 nan 0.000 0.551 77 S N 0.546 116.264 115.700 0.030 0.000 2.399 77 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 77 S C 2.773 177.400 174.600 0.044 0.000 1.022 77 S CA 2.126 60.346 58.200 0.034 0.000 0.983 77 S CB -0.562 62.653 63.200 0.024 0.000 0.803 77 S HN 1.548 nan 8.310 nan 0.000 0.480 78 A N 1.511 124.363 122.820 0.053 0.000 2.015 78 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 78 A C 2.051 179.669 177.584 0.056 0.000 1.163 78 A CA 1.431 53.504 52.037 0.061 0.000 0.646 78 A CB -0.432 18.627 19.000 0.098 0.000 0.806 78 A HN 0.448 nan 8.150 nan 0.000 0.448 79 R N 0.033 120.568 120.500 0.059 0.000 2.073 79 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 79 R C 1.924 178.240 176.300 0.026 0.000 1.120 79 R CA 1.566 57.695 56.100 0.048 0.000 0.967 79 R CB -0.195 30.142 30.300 0.062 0.000 0.862 79 R HN 0.489 nan 8.270 nan 0.000 0.436 80 K N 0.200 120.630 120.400 0.050 0.000 2.097 80 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 80 K C 2.018 178.720 176.600 0.170 0.000 1.049 80 K CA 1.485 57.822 56.287 0.084 0.000 0.933 80 K CB -0.112 32.451 32.500 0.104 0.000 0.717 80 K HN 0.249 nan 8.250 nan 0.000 0.442 81 I N 1.060 121.704 120.570 0.123 0.000 2.226 81 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 81 I C 2.362 178.551 176.117 0.121 0.000 1.100 81 I CA 0.620 61.997 61.300 0.129 0.000 1.374 81 I CB -0.337 37.683 38.000 0.033 0.000 1.057 81 I HN 0.087 nan 8.210 nan 0.000 0.413 82 L N 1.445 122.684 121.223 0.026 0.000 1.997 82 L HA -0.311 4.029 4.340 -0.000 0.000 0.216 82 L C 2.780 179.573 176.870 -0.128 0.000 1.074 82 L CA 2.542 57.344 54.840 -0.064 0.000 0.763 82 L CB -0.809 41.176 42.059 -0.124 0.000 0.890 82 L HN 0.421 nan 8.230 nan 0.000 0.434 83 S N -2.103 113.509 115.700 -0.145 0.000 2.462 83 S HA -0.250 4.220 4.470 -0.000 0.000 0.243 83 S C 1.639 176.055 174.600 -0.308 0.000 1.003 83 S CA 1.513 59.550 58.200 -0.273 0.000 0.970 83 S CB -0.970 62.060 63.200 -0.284 0.000 0.762 83 S HN 0.661 nan 8.310 nan 0.000 0.510 84 Y N 1.346 121.567 120.300 -0.132 0.000 2.449 84 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 84 Y C 1.115 176.966 175.900 -0.083 0.000 1.140 84 Y CA -0.531 57.514 58.100 -0.091 0.000 1.272 84 Y CB 0.130 38.552 38.460 -0.063 0.000 1.114 84 Y HN 0.326 nan 8.280 nan 0.000 0.525 85 Q N 1.463 121.284 119.800 0.034 0.000 2.296 85 Q HA 0.032 4.372 4.340 -0.000 0.000 0.262 85 Q C -0.123 175.894 176.000 0.027 0.000 0.981 85 Q CA -0.060 55.758 55.803 0.024 0.000 0.905 85 Q CB 0.599 29.339 28.738 0.005 0.000 1.186 85 Q HN 0.281 nan 8.270 nan 0.000 0.399 86 N N 1.806 120.573 118.700 0.112 0.000 3.298 86 N HA 0.262 5.002 4.740 -0.000 0.000 0.292 86 N C -1.429 174.185 175.510 0.173 0.000 1.271 86 N CA -0.098 53.047 53.050 0.158 0.000 1.184 86 N CB 0.244 38.824 38.487 0.155 0.000 1.452 86 N HN 0.568 nan 8.380 nan 0.000 0.534 87 A N 1.406 124.330 122.820 0.173 0.000 2.569 87 A HA 0.439 4.759 4.320 -0.000 0.000 0.290 87 A C -0.798 176.918 177.584 0.220 0.000 1.136 87 A CA -0.757 51.384 52.037 0.172 0.000 0.710 87 A CB 1.286 20.378 19.000 0.154 0.000 1.303 87 A HN 0.350 nan 8.150 nan 0.000 0.413 88 K N 1.211 121.743 120.400 0.220 0.000 2.349 88 K HA 0.307 4.627 4.320 -0.000 0.000 0.288 88 K C -0.486 176.312 176.600 0.330 0.000 1.058 88 K CA 0.175 56.644 56.287 0.304 0.000 0.953 88 K CB 0.645 33.308 32.500 0.272 0.000 0.997 88 K HN 0.514 nan 8.250 nan 0.000 0.477 89 R N 1.977 122.698 120.500 0.369 0.000 2.254 89 R HA 0.299 4.639 4.340 -0.000 0.000 0.318 89 R C -0.693 175.970 176.300 0.605 0.000 1.031 89 R CA -0.663 55.664 56.100 0.378 0.000 0.905 89 R CB 1.100 31.477 30.300 0.129 0.000 1.050 89 R HN 0.229 nan 8.270 nan 0.000 0.456 90 V N 4.847 125.128 119.914 0.610 0.000 2.407 90 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 90 V C -0.508 175.758 176.094 0.286 0.000 1.018 90 V CA -0.861 61.774 62.300 0.558 0.000 0.842 90 V CB 1.133 33.318 31.823 0.603 0.000 0.996 90 V HN 0.588 nan 8.190 nan 0.000 0.426 91 F N 6.286 126.126 119.950 -0.183 0.000 2.456 91 F HA 0.588 5.115 4.527 -0.000 0.000 0.358 91 F C -0.767 174.831 175.800 -0.337 0.000 1.095 91 F CA -0.003 57.512 58.000 -0.808 0.000 1.216 91 F CB 0.408 38.718 39.000 -1.151 0.000 1.125 91 F HN 0.553 nan 8.300 nan 0.000 0.549 92 Y N 4.906 124.473 120.300 -1.221 0.000 2.390 92 Y HA 0.432 4.982 4.550 -0.000 0.000 0.324 92 Y C -1.178 174.220 175.900 -0.836 0.000 1.151 92 Y CA -0.518 57.060 58.100 -0.871 0.000 1.053 92 Y CB 1.376 39.340 38.460 -0.827 0.000 1.277 92 Y HN 0.810 nan 8.280 nan 0.000 0.432 93 T N 2.545 116.189 114.554 -1.516 0.000 2.868 93 T HA 0.476 4.826 4.350 -0.000 0.000 0.306 93 T C 0.416 174.756 174.700 -0.599 0.000 1.224 93 T CA -0.040 61.597 62.100 -0.772 0.000 1.012 93 T CB 1.253 69.820 68.868 -0.501 0.000 1.221 93 T HN 0.923 nan 8.240 nan 0.000 0.499 94 G N 1.448 110.163 108.800 -0.142 0.000 2.985 94 G HA2 0.194 4.154 3.960 -0.000 0.000 0.209 94 G HA3 0.194 4.154 3.960 -0.000 0.000 0.209 94 G C 0.336 175.299 174.900 0.104 0.000 1.165 94 G CA -0.047 45.078 45.100 0.043 0.000 0.776 94 G HN 0.652 nan 8.290 nan 0.000 0.541 95 E N 0.646 120.866 120.200 0.033 0.000 2.371 95 E HA 0.034 4.384 4.350 -0.000 0.000 0.257 95 E C -0.453 176.067 176.600 -0.134 0.000 1.134 95 E CA -0.611 55.791 56.400 0.004 0.000 0.919 95 E CB 0.693 30.395 29.700 0.003 0.000 1.025 95 E HN 0.059 nan 8.360 nan 0.000 0.438 96 N N 2.040 120.447 118.700 -0.488 0.000 2.895 96 N HA -0.042 4.698 4.740 -0.000 0.000 0.277 96 N C -1.030 174.346 175.510 -0.223 0.000 1.185 96 N CA 0.289 52.726 53.050 -1.022 0.000 1.106 96 N CB -0.136 37.482 38.487 -1.449 0.000 1.422 96 N HN 0.410 nan 8.380 nan 0.000 0.521 97 E N 1.017 121.353 120.200 0.227 0.000 2.278 97 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 97 E C -1.096 175.710 176.600 0.343 0.000 0.890 97 E CA -0.564 55.998 56.400 0.271 0.000 0.770 97 E CB 1.019 30.845 29.700 0.208 0.000 1.212 97 E HN 0.233 nan 8.360 nan 0.000 0.415 98 S N 4.140 119.901 115.700 0.103 0.000 2.580 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 98 S C -2.296 172.015 174.600 -0.482 0.000 1.329 98 S CA -0.987 57.109 58.200 -0.173 0.000 1.036 98 S CB 0.783 63.888 63.200 -0.160 0.000 0.919 98 S HN 0.441 nan 8.310 nan 0.000 0.515 99 P HA 0.202 nan 4.420 nan 0.000 0.274 99 P C -0.849 175.863 177.300 -0.980 0.000 1.237 99 P CA -0.540 61.566 63.100 -1.656 0.000 0.793 99 P CB 0.285 30.897 31.700 -1.812 0.000 0.977 100 N N 0.894 119.171 118.700 -0.704 0.000 2.527 100 N HA 0.194 4.934 4.740 -0.000 0.000 0.236 100 N C 0.042 175.468 175.510 -0.140 0.000 0.999 100 N CA -0.356 52.551 53.050 -0.238 0.000 0.935 100 N CB -0.124 38.363 38.487 0.000 0.000 1.132 100 N HN 0.159 nan 8.380 nan 0.000 0.511 101 F N 1.748 121.730 119.950 0.052 0.000 2.604 101 F HA 0.025 4.552 4.527 0.000 0.000 0.298 101 F C 1.874 177.742 175.800 0.112 0.000 1.131 101 F CA 0.269 58.338 58.000 0.116 0.000 1.457 101 F CB -0.032 39.083 39.000 0.191 0.000 1.095 101 F HN 0.589 nan 8.300 nan 0.000 0.574 102 N N 0.210 119.035 118.700 0.208 0.000 2.171 102 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 102 N C 1.945 177.514 175.510 0.099 0.000 1.021 102 N CA 1.114 54.248 53.050 0.140 0.000 0.854 102 N CB -0.316 38.221 38.487 0.083 0.000 0.994 102 N HN 0.314 nan 8.380 nan 0.000 0.426 103 L N -0.827 120.426 121.223 0.049 0.000 2.209 103 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 103 L C 0.046 176.735 176.870 -0.302 0.000 1.094 103 L CA 0.525 55.275 54.840 -0.150 0.000 0.790 103 L CB -0.133 41.788 42.059 -0.231 0.000 0.932 103 L HN -0.064 nan 8.230 nan 0.000 0.447 104 F N -0.131 119.863 119.950 0.073 0.000 2.469 104 F HA 0.213 4.740 4.527 -0.000 0.000 0.332 104 F C 1.226 177.124 175.800 0.163 0.000 1.103 104 F CA -0.747 57.328 58.000 0.125 0.000 0.979 104 F CB 1.162 40.222 39.000 0.099 0.000 1.137 104 F HN -0.116 nan 8.300 nan 0.000 0.463 105 D N 1.634 122.243 120.400 0.349 0.000 2.149 105 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 105 D C -0.257 175.869 176.300 -0.291 0.000 0.972 105 D CA 1.804 55.846 54.000 0.070 0.000 0.835 105 D CB 0.185 41.037 40.800 0.086 0.000 0.966 105 D HN 0.339 nan 8.370 nan 0.000 0.476 106 Y N -0.766 119.759 120.300 0.376 0.000 2.634 106 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 106 Y C -0.260 175.898 175.900 0.430 0.000 1.058 106 Y CA -1.137 57.177 58.100 0.356 0.000 1.081 106 Y CB 2.172 40.739 38.460 0.179 0.000 1.295 106 Y HN -0.195 nan 8.280 nan 0.000 0.487 107 A N 1.267 124.491 122.820 0.672 0.000 2.574 107 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 107 A C -1.878 175.963 177.584 0.429 0.000 1.062 107 A CA -0.552 51.800 52.037 0.525 0.000 0.686 107 A CB 1.114 20.326 19.000 0.354 0.000 1.285 107 A HN 0.641 nan 8.150 nan 0.000 0.403 108 I N 1.485 122.268 120.570 0.356 0.000 2.436 108 I HA 0.686 4.856 4.170 -0.000 0.000 0.289 108 I C 0.641 176.887 176.117 0.216 0.000 1.010 108 I CA -0.172 61.203 61.300 0.124 0.000 1.098 108 I CB 2.261 40.478 38.000 0.362 0.000 1.266 108 I HN 0.941 nan 8.210 nan 0.000 0.434 109 G N 3.844 112.710 108.800 0.110 0.000 2.753 109 G HA2 0.335 4.295 3.960 -0.000 0.000 0.303 109 G HA3 0.335 4.295 3.960 -0.000 0.000 0.303 109 G C -0.487 174.580 174.900 0.278 0.000 1.242 109 G CA -0.434 44.830 45.100 0.273 0.000 0.810 109 G HN 0.521 nan 8.290 nan 0.000 0.515 110 F N -0.785 119.353 119.950 0.313 0.000 2.720 110 F HA 0.448 4.975 4.527 -0.000 0.000 0.301 110 F C 0.167 176.165 175.800 0.331 0.000 1.103 110 F CA -0.620 57.561 58.000 0.301 0.000 1.291 110 F CB 0.143 39.349 39.000 0.343 0.000 1.086 110 F HN 0.062 nan 8.300 nan 0.000 0.592 111 D N 2.737 122.726 120.400 -0.684 0.000 2.423 111 D HA -0.019 4.621 4.640 -0.000 0.000 0.238 111 D C -0.169 176.140 176.300 0.014 0.000 1.142 111 D CA 0.370 54.118 54.000 -0.419 0.000 0.884 111 D CB 0.743 41.198 40.800 -0.575 0.000 1.199 111 D HN 0.463 nan 8.370 nan 0.000 0.438 112 E N 1.498 121.742 120.200 0.073 0.000 1.964 112 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 112 E C -0.337 176.278 176.600 0.025 0.000 1.120 112 E CA -0.126 56.361 56.400 0.145 0.000 1.061 112 E CB 0.475 30.297 29.700 0.202 0.000 1.190 112 E HN 0.240 nan 8.360 nan 0.000 0.459 113 L N 1.214 122.423 121.223 -0.023 0.000 2.409 113 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 113 L C -1.637 175.227 176.870 -0.010 0.000 0.992 113 L CA -0.895 53.859 54.840 -0.143 0.000 0.817 113 L CB 2.283 44.097 42.059 -0.409 0.000 1.350 113 L HN 0.055 nan 8.230 nan 0.000 0.411 114 D N 2.881 123.270 120.400 -0.019 0.000 2.481 114 D HA 0.278 4.918 4.640 -0.000 0.000 0.246 114 D C -1.276 175.072 176.300 0.080 0.000 1.109 114 D CA -0.103 53.948 54.000 0.084 0.000 0.845 114 D CB 1.390 42.217 40.800 0.046 0.000 1.160 114 D HN 0.401 nan 8.370 nan 0.000 0.534 115 F N 5.111 125.036 119.950 -0.040 0.000 2.761 115 F HA 0.306 4.833 4.527 -0.000 0.000 0.367 115 F C 0.493 176.235 175.800 -0.096 0.000 1.386 115 F CA -0.707 57.185 58.000 -0.179 0.000 1.177 115 F CB -1.010 37.744 39.000 -0.410 0.000 1.092 115 F HN 0.343 nan 8.300 nan 0.000 0.517 116 N N 0.902 119.705 118.700 0.171 0.000 1.222 116 N HA -0.312 4.428 4.740 -0.000 0.000 0.134 116 N C 0.857 176.429 175.510 0.104 0.000 0.787 116 N CA 1.812 54.914 53.050 0.087 0.000 0.929 116 N CB -1.070 37.430 38.487 0.021 0.000 1.170 116 N HN 0.402 nan 8.380 nan 0.000 0.541 117 D N 1.339 121.768 120.400 0.049 0.000 2.363 117 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 117 D C 1.268 177.708 176.300 0.234 0.000 0.994 117 D CA 0.830 54.915 54.000 0.140 0.000 0.890 117 D CB -0.320 40.552 40.800 0.119 0.000 0.906 117 D HN 0.467 nan 8.370 nan 0.000 0.530 118 R N -1.268 119.222 120.500 -0.017 0.000 2.297 118 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 118 R C -0.311 176.285 176.300 0.494 0.000 0.943 118 R CA 0.089 56.169 56.100 -0.034 0.000 1.038 118 R CB 0.160 29.913 30.300 -0.912 0.000 0.957 118 R HN 0.197 nan 8.270 nan 0.000 0.484 119 Y N 0.316 120.851 120.300 0.392 0.000 2.504 119 Y HA 0.433 4.983 4.550 -0.000 0.000 0.344 119 Y C -1.775 174.132 175.900 0.011 0.000 1.023 119 Y CA -1.857 56.446 58.100 0.337 0.000 1.020 119 Y CB 1.619 40.256 38.460 0.295 0.000 1.282 119 Y HN -0.153 nan 8.280 nan 0.000 0.454 120 L N 6.107 126.565 121.223 -1.276 0.000 2.410 120 L HA 0.645 4.985 4.340 -0.000 0.000 0.270 120 L C -1.328 174.785 176.870 -1.262 0.000 0.983 120 L CA -0.712 53.328 54.840 -1.333 0.000 0.822 120 L CB 1.806 42.709 42.059 -1.927 0.000 1.285 120 L HN 0.747 nan 8.230 nan 0.000 0.409 121 R N 5.390 125.460 120.500 -0.716 0.000 2.202 121 R HA 0.592 4.932 4.340 -0.000 0.000 0.334 121 R C -0.990 175.171 176.300 -0.232 0.000 1.036 121 R CA -0.188 55.724 56.100 -0.313 0.000 0.878 121 R CB 0.633 30.942 30.300 0.015 0.000 1.067 121 R HN 0.858 nan 8.270 nan 0.000 0.457 122 M N 7.512 127.034 119.600 -0.131 0.000 1.956 122 M HA 0.393 4.873 4.480 -0.000 0.000 0.256 122 M C -2.534 173.769 176.300 0.006 0.000 0.869 122 M CA -2.092 53.139 55.300 -0.115 0.000 0.886 122 M CB 1.679 34.252 32.600 -0.047 0.000 1.739 122 M HN 0.437 nan 8.290 nan 0.000 0.381 123 P HA 0.093 nan 4.420 nan 0.000 0.270 123 P C 0.637 177.923 177.300 -0.023 0.000 1.223 123 P CA -0.330 62.738 63.100 -0.053 0.000 0.785 123 P CB 0.804 32.362 31.700 -0.235 0.000 0.923 124 L N 0.836 122.144 121.223 0.142 0.000 2.265 124 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 124 L C 2.176 179.182 176.870 0.228 0.000 1.117 124 L CA 1.319 56.284 54.840 0.207 0.000 0.782 124 L CB -0.737 41.446 42.059 0.208 0.000 0.914 124 L HN 0.542 nan 8.230 nan 0.000 0.441 125 Y N -2.766 117.684 120.300 0.249 0.000 2.384 125 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 125 Y C 2.293 178.363 175.900 0.283 0.000 1.152 125 Y CA 0.910 59.167 58.100 0.261 0.000 1.258 125 Y CB -1.270 37.409 38.460 0.365 0.000 0.979 125 Y HN 0.053 nan 8.280 nan 0.000 0.549 126 Y N 1.540 121.832 120.300 -0.014 0.000 2.220 126 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 126 Y C 2.205 178.153 175.900 0.080 0.000 1.129 126 Y CA 1.472 59.596 58.100 0.041 0.000 1.161 126 Y CB -0.649 37.755 38.460 -0.095 0.000 0.997 126 Y HN 0.349 nan 8.280 nan 0.000 0.522 127 D N -0.578 119.945 120.400 0.205 0.000 2.144 127 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 127 D C 2.233 178.577 176.300 0.072 0.000 0.984 127 D CA 1.131 55.202 54.000 0.117 0.000 0.834 127 D CB -0.023 40.904 40.800 0.211 0.000 0.955 127 D HN 0.031 nan 8.370 nan 0.000 0.465 128 R N 0.005 120.593 120.500 0.146 0.000 2.075 128 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 128 R C 2.249 178.510 176.300 -0.065 0.000 1.126 128 R CA 1.027 57.202 56.100 0.125 0.000 0.963 128 R CB -0.746 29.633 30.300 0.130 0.000 0.858 128 R HN 0.291 nan 8.270 nan 0.000 0.435 129 L N -0.191 120.934 121.223 -0.164 0.000 2.079 129 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 129 L C 2.634 179.002 176.870 -0.837 0.000 1.081 129 L CA 1.896 56.441 54.840 -0.491 0.000 0.752 129 L CB -0.735 40.892 42.059 -0.721 0.000 0.896 129 L HN 0.463 nan 8.230 nan 0.000 0.433 130 H N -0.551 118.015 119.070 -0.840 0.000 2.352 130 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 130 H C 2.119 177.177 175.328 -0.451 0.000 1.097 130 H CA 1.963 57.672 56.048 -0.564 0.000 1.311 130 H CB 0.072 29.642 29.762 -0.319 0.000 1.377 130 H HN 0.457 nan 8.280 nan 0.000 0.504 131 H N 0.488 119.314 119.070 -0.408 0.000 2.395 131 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 131 H C 2.284 177.384 175.328 -0.380 0.000 1.070 131 H CA 0.737 56.545 56.048 -0.400 0.000 1.356 131 H CB 0.274 29.906 29.762 -0.217 0.000 1.401 131 H HN 0.240 nan 8.280 nan 0.000 0.524 132 K N 1.092 121.311 120.400 -0.302 0.000 2.057 132 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 132 K C 2.316 178.794 176.600 -0.203 0.000 1.049 132 K CA 1.017 57.065 56.287 -0.399 0.000 0.931 132 K CB -0.618 31.620 32.500 -0.437 0.000 0.714 132 K HN 0.227 nan 8.250 nan 0.000 0.440 133 A N 1.627 124.254 122.820 -0.323 0.000 1.908 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 133 A C 2.087 179.520 177.584 -0.252 0.000 1.181 133 A CA 1.770 53.587 52.037 -0.367 0.000 0.627 133 A CB -0.450 18.009 19.000 -0.902 0.000 0.818 133 A HN 0.435 nan 8.150 nan 0.000 0.445 134 E N 0.146 120.190 120.200 -0.261 0.000 2.150 134 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 134 E C 2.298 178.895 176.600 -0.005 0.000 0.985 134 E CA 1.334 57.697 56.400 -0.061 0.000 0.814 134 E CB -0.194 29.426 29.700 -0.135 0.000 0.752 134 E HN 0.808 nan 8.360 nan 0.000 0.466 135 S N 0.705 116.398 115.700 -0.012 0.000 2.423 135 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 135 S C 1.960 176.656 174.600 0.160 0.000 1.014 135 S CA 0.972 59.241 58.200 0.115 0.000 0.965 135 S CB -0.254 63.033 63.200 0.145 0.000 0.785 135 S HN 0.202 nan 8.310 nan 0.000 0.495 136 V N -0.263 119.686 119.914 0.058 0.000 3.421 136 V HA 0.406 4.526 4.120 -0.000 0.000 0.316 136 V C 0.379 176.468 176.094 -0.007 0.000 1.347 136 V CA -0.128 62.143 62.300 -0.048 0.000 1.183 136 V CB -1.418 30.382 31.823 -0.037 0.000 1.092 136 V HN 0.376 nan 8.190 nan 0.000 0.433 137 N N 2.722 121.443 118.700 0.036 0.000 3.124 137 N HA 0.199 4.939 4.740 -0.000 0.000 0.284 137 N C -0.854 174.662 175.510 0.010 0.000 1.209 137 N CA 0.086 53.162 53.050 0.044 0.000 1.149 137 N CB -0.204 38.329 38.487 0.077 0.000 1.434 137 N HN 0.732 nan 8.380 nan 0.000 0.529 138 D N 0.152 120.547 120.400 -0.008 0.000 2.927 138 D HA 0.054 4.694 4.640 -0.000 0.000 0.219 138 D C 0.609 176.907 176.300 -0.005 0.000 1.248 138 D CA -0.277 53.710 54.000 -0.021 0.000 0.861 138 D CB 1.541 42.385 40.800 0.074 0.000 1.677 138 D HN 0.342 nan 8.370 nan 0.000 0.511 139 T N -0.561 114.002 114.554 0.014 0.000 3.098 139 T HA -0.077 4.272 4.350 -0.000 0.000 0.266 139 T C 1.339 176.094 174.700 0.092 0.000 1.145 139 T CA 1.599 63.754 62.100 0.091 0.000 1.092 139 T CB -0.326 68.677 68.868 0.225 0.000 0.908 139 T HN 0.409 nan 8.240 nan 0.000 0.526 140 T N -1.703 112.913 114.554 0.102 0.000 3.084 140 T HA 0.659 5.009 4.350 -0.000 0.000 0.270 140 T C 0.703 175.441 174.700 0.063 0.000 1.008 140 T CA -0.084 62.078 62.100 0.103 0.000 0.900 140 T CB -0.033 68.932 68.868 0.162 0.000 1.084 140 T HN 0.508 nan 8.240 nan 0.000 0.538 141 A N 3.273 126.059 122.820 -0.056 0.000 2.407 141 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 141 A C -0.921 176.459 177.584 -0.341 0.000 1.082 141 A CA -1.383 50.415 52.037 -0.399 0.000 0.785 141 A CB 0.444 19.086 19.000 -0.597 0.000 1.020 141 A HN 0.297 nan 8.150 nan 0.000 0.489 142 P HA 0.067 nan 4.420 nan 0.000 0.255 142 P C -0.680 176.281 177.300 -0.565 0.000 1.248 142 P CA 0.772 63.568 63.100 -0.508 0.000 0.807 142 P CB -0.021 31.309 31.700 -0.616 0.000 1.150 143 Y N 0.164 120.329 120.300 -0.225 0.000 2.429 143 Y HA 0.481 5.031 4.550 -0.000 0.000 0.342 143 Y C 0.736 176.586 175.900 -0.083 0.000 1.004 143 Y CA -1.292 56.744 58.100 -0.105 0.000 1.075 143 Y CB 1.694 40.142 38.460 -0.020 0.000 1.214 143 Y HN -0.396 nan 8.280 nan 0.000 0.455 144 K N 3.587 124.070 120.400 0.137 0.000 2.221 144 K HA 0.513 4.833 4.320 -0.000 0.000 0.258 144 K C -1.111 175.527 176.600 0.063 0.000 0.944 144 K CA -0.646 55.680 56.287 0.065 0.000 0.823 144 K CB 1.872 34.395 32.500 0.039 0.000 1.113 144 K HN 0.626 nan 8.250 nan 0.000 0.431 145 L N 2.520 123.776 121.223 0.056 0.000 2.295 145 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 145 L C 0.267 177.169 176.870 0.054 0.000 1.035 145 L CA -1.121 53.756 54.840 0.062 0.000 0.806 145 L CB 0.890 43.002 42.059 0.087 0.000 1.214 145 L HN 0.271 nan 8.230 nan 0.000 0.426 146 K N 1.982 122.410 120.400 0.046 0.000 2.550 146 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 146 K C -0.659 175.967 176.600 0.043 0.000 0.987 146 K CA 0.238 56.546 56.287 0.036 0.000 1.048 146 K CB -0.029 32.486 32.500 0.026 0.000 0.879 146 K HN 0.384 nan 8.250 nan 0.000 0.491 147 D N 2.930 123.350 120.400 0.034 0.000 2.443 147 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 147 D C 0.215 176.535 176.300 0.033 0.000 1.136 147 D CA 0.268 54.288 54.000 0.034 0.000 0.879 147 D CB 0.226 41.042 40.800 0.026 0.000 1.195 147 D HN 0.457 nan 8.370 nan 0.000 0.443 148 N N -0.543 118.179 118.700 0.037 0.000 2.753 148 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 148 N C -0.458 175.072 175.510 0.033 0.000 1.097 148 N CA 1.040 54.109 53.050 0.032 0.000 0.786 148 N CB -1.282 37.217 38.487 0.021 0.000 1.137 148 N HN 0.592 nan 8.380 nan 0.000 0.566 149 S N -0.389 115.341 115.700 0.050 0.000 2.669 149 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 149 S C 1.514 176.158 174.600 0.073 0.000 1.225 149 S CA -0.689 57.544 58.200 0.055 0.000 0.991 149 S CB 1.849 65.094 63.200 0.075 0.000 0.987 149 S HN 0.114 nan 8.310 nan 0.000 0.552 150 L N 0.797 122.049 121.223 0.049 0.000 2.051 150 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 150 L C 1.932 178.821 176.870 0.031 0.000 1.076 150 L CA 1.960 56.806 54.840 0.011 0.000 0.758 150 L CB -1.228 40.795 42.059 -0.060 0.000 0.890 150 L HN 0.847 nan 8.230 nan 0.000 0.433 151 Y N -1.328 119.064 120.300 0.153 0.000 2.516 151 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 151 Y C 2.181 178.134 175.900 0.088 0.000 1.131 151 Y CA 0.664 58.847 58.100 0.139 0.000 1.281 151 Y CB -0.328 38.199 38.460 0.112 0.000 1.013 151 Y HN 0.278 nan 8.280 nan 0.000 0.554 152 A N -0.877 122.060 122.820 0.196 0.000 2.345 152 A HA 0.189 4.509 4.320 -0.000 0.000 0.225 152 A C 1.717 179.353 177.584 0.088 0.000 1.243 152 A CA 0.042 52.154 52.037 0.124 0.000 0.875 152 A CB -0.568 18.491 19.000 0.099 0.000 0.929 152 A HN 0.450 nan 8.150 nan 0.000 0.502 153 L N -0.393 120.880 121.223 0.084 0.000 2.179 153 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 153 L C 0.864 177.770 176.870 0.059 0.000 1.096 153 L CA 0.697 55.572 54.840 0.059 0.000 0.779 153 L CB -0.271 41.815 42.059 0.045 0.000 0.922 153 L HN 0.290 nan 8.230 nan 0.000 0.443 154 K N 0.810 121.253 120.400 0.072 0.000 2.149 154 K HA 0.152 4.472 4.320 -0.000 0.000 0.245 154 K C -0.034 176.598 176.600 0.053 0.000 1.024 154 K CA -0.609 55.717 56.287 0.065 0.000 0.899 154 K CB 0.454 32.999 32.500 0.076 0.000 1.038 154 K HN -0.121 nan 8.250 nan 0.000 0.496 155 K N 2.858 123.285 120.400 0.044 0.000 2.322 155 K HA 0.147 4.467 4.320 -0.000 0.000 0.283 155 K C -2.033 174.569 176.600 0.003 0.000 1.042 155 K CA -1.417 54.891 56.287 0.036 0.000 0.958 155 K CB 0.467 32.995 32.500 0.047 0.000 0.984 155 K HN 0.507 nan 8.250 nan 0.000 0.473 156 P HA 0.016 nan 4.420 nan 0.000 0.272 156 P C -0.296 176.805 177.300 -0.332 0.000 1.230 156 P CA -0.249 62.779 63.100 -0.118 0.000 0.788 156 P CB 0.788 32.431 31.700 -0.094 0.000 0.949 157 S N 0.678 116.196 115.700 -0.303 0.000 2.713 157 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 157 S C 0.372 174.609 174.600 -0.605 0.000 1.168 157 S CA -0.603 57.383 58.200 -0.358 0.000 0.994 157 S CB 0.492 63.653 63.200 -0.065 0.000 1.054 157 S HN 0.604 nan 8.310 nan 0.000 0.555 158 H N -0.949 118.178 119.070 0.095 0.000 2.904 158 H HA 0.241 4.797 4.556 -0.000 0.000 0.242 158 H C 0.432 175.823 175.328 0.105 0.000 1.193 158 H CA -0.176 55.928 56.048 0.094 0.000 0.946 158 H CB -0.277 29.523 29.762 0.064 0.000 2.135 158 H HN 0.806 nan 8.280 nan 0.000 0.652 159 C N -1.974 117.437 119.300 0.184 0.000 3.038 159 C HA 0.253 4.713 4.460 -0.000 0.000 0.279 159 C C 2.159 177.255 174.990 0.178 0.000 1.276 159 C CA -0.604 58.503 59.018 0.150 0.000 1.697 159 C CB -1.726 26.071 27.740 0.095 0.000 2.032 159 C HN 0.316 nan 8.230 nan 0.000 0.636 160 F N 2.919 122.943 119.950 0.122 0.000 2.091 160 F HA -0.133 4.394 4.527 0.000 0.000 0.299 160 F C 2.567 178.511 175.800 0.240 0.000 1.103 160 F CA 2.394 60.513 58.000 0.199 0.000 1.228 160 F CB -0.129 38.936 39.000 0.108 0.000 0.984 160 F HN 0.171 nan 8.300 nan 0.000 0.477 161 K N 0.303 120.929 120.400 0.376 0.000 2.057 161 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 161 K C 1.951 178.617 176.600 0.110 0.000 1.049 161 K CA 1.922 58.360 56.287 0.251 0.000 0.931 161 K CB -0.226 32.379 32.500 0.176 0.000 0.714 161 K HN 0.352 nan 8.250 nan 0.000 0.440 162 E N 0.179 120.424 120.200 0.074 0.000 2.118 162 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 162 E C 1.485 178.045 176.600 -0.067 0.000 0.992 162 E CA 1.346 57.753 56.400 0.011 0.000 0.804 162 E CB 0.121 29.831 29.700 0.017 0.000 0.741 162 E HN 0.273 nan 8.360 nan 0.000 0.458 163 K N -0.255 120.057 120.400 -0.146 0.000 2.393 163 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 163 K C -0.184 176.016 176.600 -0.666 0.000 1.026 163 K CA 0.314 56.364 56.287 -0.394 0.000 1.064 163 K CB 0.428 32.634 32.500 -0.490 0.000 0.833 163 K HN 0.171 nan 8.250 nan 0.000 0.521 164 H N -0.646 118.287 119.070 -0.227 0.000 2.695 164 H HA 0.094 4.650 4.556 -0.000 0.000 0.222 164 H C -2.162 173.138 175.328 -0.047 0.000 1.412 164 H CA -1.445 54.497 56.048 -0.175 0.000 1.347 164 H CB 0.643 30.201 29.762 -0.340 0.000 1.858 164 H HN -0.035 nan 8.280 nan 0.000 0.519 165 P HA -0.240 nan 4.420 nan 0.000 0.214 165 P C 1.380 178.706 177.300 0.043 0.000 1.163 165 P CA 1.333 64.460 63.100 0.045 0.000 0.883 165 P CB 0.711 32.422 31.700 0.018 0.000 0.788 166 N N -0.264 118.460 118.700 0.040 0.000 2.120 166 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 166 N C 1.904 177.431 175.510 0.028 0.000 1.024 166 N CA 0.796 53.861 53.050 0.026 0.000 0.852 166 N CB -0.337 38.161 38.487 0.019 0.000 1.003 166 N HN -0.058 nan 8.380 nan 0.000 0.424 167 L N 1.542 122.806 121.223 0.068 0.000 2.046 167 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 167 L C 2.508 179.351 176.870 -0.045 0.000 1.077 167 L CA 1.491 56.356 54.840 0.043 0.000 0.747 167 L CB -1.098 41.029 42.059 0.113 0.000 0.896 167 L HN 0.240 nan 8.230 nan 0.000 0.432 168 C N -0.441 118.864 119.300 0.008 0.000 2.429 168 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 168 C C 2.999 177.935 174.990 -0.090 0.000 1.262 168 C CA 0.648 59.631 59.018 -0.058 0.000 1.733 168 C CB -1.602 26.161 27.740 0.038 0.000 2.010 168 C HN 0.728 nan 8.230 nan 0.000 0.483 169 A N -0.299 122.495 122.820 -0.044 0.000 1.877 169 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 169 A C 2.380 179.921 177.584 -0.071 0.000 1.186 169 A CA 2.107 54.116 52.037 -0.046 0.000 0.620 169 A CB -0.973 18.015 19.000 -0.020 0.000 0.822 169 A HN 0.396 nan 8.150 nan 0.000 0.443 170 V N -0.532 119.334 119.914 -0.080 0.000 2.548 170 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 170 V C 2.371 178.304 176.094 -0.269 0.000 1.055 170 V CA 2.046 64.289 62.300 -0.094 0.000 1.065 170 V CB -0.162 31.659 31.823 -0.003 0.000 0.681 170 V HN 0.303 nan 8.190 nan 0.000 0.462 171 V N 0.780 120.472 119.914 -0.370 0.000 2.427 171 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 171 V C 1.861 177.796 176.094 -0.266 0.000 1.051 171 V CA 2.444 64.453 62.300 -0.484 0.000 1.048 171 V CB -0.967 30.543 31.823 -0.521 0.000 0.666 171 V HN 0.666 nan 8.190 nan 0.000 0.456 172 N N -0.082 118.503 118.700 -0.192 0.000 2.434 172 N HA -0.035 4.705 4.740 -0.000 0.000 0.196 172 N C -0.164 175.301 175.510 -0.075 0.000 1.183 172 N CA 0.165 53.143 53.050 -0.121 0.000 0.849 172 N CB 0.067 38.494 38.487 -0.100 0.000 0.992 172 N HN 0.345 nan 8.380 nan 0.000 0.460 173 D N 0.197 120.556 120.400 -0.068 0.000 2.945 173 D HA -0.183 4.457 4.640 -0.000 0.000 0.225 173 D C 0.243 176.533 176.300 -0.016 0.000 1.158 173 D CA 0.928 54.915 54.000 -0.023 0.000 0.805 173 D CB -1.024 39.764 40.800 -0.020 0.000 1.098 173 D HN 0.580 nan 8.370 nan 0.000 0.426 174 E N -0.668 119.516 120.200 -0.026 0.000 2.415 174 E HA 0.101 4.451 4.350 -0.000 0.000 0.197 174 E C 0.202 176.797 176.600 -0.008 0.000 1.007 174 E CA 0.348 56.738 56.400 -0.017 0.000 0.890 174 E CB 0.517 30.204 29.700 -0.022 0.000 0.891 174 E HN 0.022 nan 8.360 nan 0.000 0.496 175 S N 0.359 116.057 115.700 -0.004 0.000 2.570 175 S HA 0.192 4.662 4.470 -0.000 0.000 0.286 175 S C -1.151 173.465 174.600 0.027 0.000 1.099 175 S CA -0.936 57.267 58.200 0.005 0.000 0.913 175 S CB 1.988 65.186 63.200 -0.003 0.000 1.085 175 S HN 0.041 nan 8.310 nan 0.000 0.480 176 D N 2.299 122.716 120.400 0.029 0.000 2.295 176 D HA 0.287 4.927 4.640 -0.000 0.000 0.248 176 D C -1.422 174.911 176.300 0.055 0.000 1.154 176 D CA -2.069 51.961 54.000 0.051 0.000 0.857 176 D CB 1.335 42.153 40.800 0.029 0.000 1.117 176 D HN 0.092 nan 8.370 nan 0.000 0.468 177 P HA -0.078 nan 4.420 nan 0.000 0.225 177 P C 1.444 178.757 177.300 0.021 0.000 1.148 177 P CA 0.602 63.773 63.100 0.118 0.000 0.779 177 P CB 0.468 32.297 31.700 0.216 0.000 0.780 178 L N -0.844 120.370 121.223 -0.014 0.000 2.375 178 L HA 0.055 4.395 4.340 -0.000 0.000 0.215 178 L C 1.390 178.204 176.870 -0.094 0.000 1.108 178 L CA 0.723 55.488 54.840 -0.126 0.000 0.830 178 L CB -0.417 41.583 42.059 -0.099 0.000 0.959 178 L HN -0.155 nan 8.230 nan 0.000 0.457 179 K N 1.688 122.058 120.400 -0.049 0.000 2.518 179 K HA 0.286 4.606 4.320 -0.000 0.000 0.244 179 K C -0.431 176.135 176.600 -0.058 0.000 1.232 179 K CA 0.018 56.276 56.287 -0.047 0.000 1.189 179 K CB 0.196 32.678 32.500 -0.031 0.000 1.737 179 K HN 0.186 nan 8.250 nan 0.000 0.333 180 R N -0.579 119.880 120.500 -0.070 0.000 2.817 180 R HA 0.333 4.673 4.340 -0.000 0.000 0.268 180 R C 0.139 176.389 176.300 -0.083 0.000 1.027 180 R CA -1.066 54.963 56.100 -0.119 0.000 0.928 180 R CB 1.343 31.566 30.300 -0.129 0.000 1.228 180 R HN 0.383 nan 8.270 nan 0.000 0.469 181 G N 0.203 108.873 108.800 -0.216 0.000 2.716 181 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.251 181 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.251 181 G C 0.203 175.263 174.900 0.267 0.000 1.224 181 G CA -0.117 44.986 45.100 0.004 0.000 0.891 181 G HN 0.504 nan 8.290 nan 0.000 0.561 182 F N 0.912 120.995 119.950 0.221 0.000 2.053 182 F HA 0.400 4.927 4.527 -0.000 0.000 0.292 182 F C 1.139 177.064 175.800 0.208 0.000 1.125 182 F CA 1.273 59.331 58.000 0.096 0.000 1.193 182 F CB -0.228 38.727 39.000 -0.075 0.000 0.996 182 F HN 0.643 nan 8.300 nan 0.000 0.470 183 A N -0.556 122.127 122.820 -0.230 0.000 2.589 183 A HA 0.588 4.907 4.320 -0.000 0.000 0.296 183 A C -0.779 176.510 177.584 -0.492 0.000 1.062 183 A CA -0.117 51.645 52.037 -0.458 0.000 0.686 183 A CB 0.566 18.956 19.000 -1.017 0.000 1.282 183 A HN 0.445 nan 8.150 nan 0.000 0.404 184 S N 0.073 115.493 115.700 -0.467 0.000 2.664 184 S HA 0.893 5.363 4.470 -0.000 0.000 0.304 184 S C -0.869 173.716 174.600 -0.025 0.000 1.099 184 S CA -0.571 57.318 58.200 -0.518 0.000 1.003 184 S CB 1.615 64.376 63.200 -0.731 0.000 1.092 184 S HN 1.790 nan 8.310 nan 0.000 0.525 185 F N 0.975 120.891 119.950 -0.056 0.000 2.689 185 F HA 0.589 5.116 4.527 -0.000 0.000 0.332 185 F C -1.947 173.875 175.800 0.036 0.000 1.209 185 F CA -0.931 57.076 58.000 0.011 0.000 1.028 185 F CB 1.331 40.393 39.000 0.103 0.000 1.291 185 F HN 0.479 nan 8.300 nan 0.000 0.500 186 V N 5.876 125.551 119.914 -0.398 0.000 2.357 186 V HA 0.891 5.011 4.120 -0.000 0.000 0.281 186 V C -0.451 175.288 176.094 -0.593 0.000 1.015 186 V CA -0.187 61.862 62.300 -0.419 0.000 0.827 186 V CB 0.760 32.506 31.823 -0.128 0.000 1.018 186 V HN 1.067 nan 8.190 nan 0.000 0.432 187 A N 3.055 125.400 122.820 -0.793 0.000 2.520 187 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 187 A C 0.120 177.488 177.584 -0.360 0.000 1.051 187 A CA -0.310 51.390 52.037 -0.562 0.000 0.690 187 A CB 2.171 20.765 19.000 -0.678 0.000 1.281 187 A HN 0.517 nan 8.150 nan 0.000 0.402 188 S N 0.359 115.940 115.700 -0.199 0.000 2.687 188 S HA 0.109 4.579 4.470 -0.000 0.000 0.247 188 S C 0.366 174.923 174.600 -0.072 0.000 1.050 188 S CA -0.229 57.893 58.200 -0.131 0.000 1.063 188 S CB 0.066 63.199 63.200 -0.111 0.000 1.039 188 S HN 0.745 nan 8.310 nan 0.000 0.580 189 N N 3.689 122.359 118.700 -0.050 0.000 2.406 189 N HA 0.205 4.945 4.740 -0.000 0.000 0.251 189 N C -1.731 173.783 175.510 0.006 0.000 1.069 189 N CA -1.783 51.263 53.050 -0.007 0.000 0.947 189 N CB 1.317 39.817 38.487 0.022 0.000 1.111 189 N HN 0.049 nan 8.380 nan 0.000 0.497 190 P HA 0.041 nan 4.420 nan 0.000 0.236 190 P C -0.584 176.735 177.300 0.031 0.000 1.177 190 P CA 0.358 63.467 63.100 0.014 0.000 0.773 190 P CB 0.337 32.037 31.700 -0.001 0.000 0.878 191 N N 1.388 120.110 118.700 0.037 0.000 3.303 191 N HA 0.307 5.047 4.740 -0.000 0.000 0.304 191 N C -0.107 175.446 175.510 0.072 0.000 1.302 191 N CA 0.078 53.157 53.050 0.047 0.000 1.213 191 N CB 0.052 38.563 38.487 0.041 0.000 1.481 191 N HN 0.105 nan 8.380 nan 0.000 0.546 192 A N 0.879 123.746 122.820 0.078 0.000 3.300 192 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 192 A C -1.899 175.728 177.584 0.072 0.000 1.099 192 A CA -0.940 51.160 52.037 0.105 0.000 0.846 192 A CB 1.019 20.103 19.000 0.140 0.000 1.255 192 A HN 0.023 nan 8.150 nan 0.000 0.519 193 P HA -0.185 nan 4.420 nan 0.000 0.216 193 P C 1.506 178.819 177.300 0.022 0.000 1.153 193 P CA 1.106 64.228 63.100 0.037 0.000 0.858 193 P CB 0.137 31.863 31.700 0.043 0.000 0.789 194 I N -1.119 119.454 120.570 0.005 0.000 2.226 194 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 194 I C 2.717 178.794 176.117 -0.066 0.000 1.100 194 I CA 1.334 62.613 61.300 -0.034 0.000 1.374 194 I CB -0.340 37.482 38.000 -0.296 0.000 1.057 194 I HN -0.142 nan 8.210 nan 0.000 0.413 195 R N 1.392 121.845 120.500 -0.078 0.000 2.073 195 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 195 R C 1.963 178.100 176.300 -0.272 0.000 1.134 195 R CA 2.162 58.131 56.100 -0.219 0.000 0.952 195 R CB -0.302 30.033 30.300 0.058 0.000 0.850 195 R HN 0.431 nan 8.270 nan 0.000 0.433 196 N N -0.207 118.430 118.700 -0.104 0.000 2.166 196 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 196 N C 1.747 177.202 175.510 -0.092 0.000 1.019 196 N CA 0.988 53.971 53.050 -0.111 0.000 0.856 196 N CB -0.141 38.324 38.487 -0.037 0.000 0.993 196 N HN 0.307 nan 8.380 nan 0.000 0.426 197 A N 0.741 123.532 122.820 -0.048 0.000 1.930 197 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 197 A C 1.930 179.469 177.584 -0.075 0.000 1.175 197 A CA 0.855 52.883 52.037 -0.015 0.000 0.627 197 A CB -0.778 18.263 19.000 0.069 0.000 0.815 197 A HN 0.344 nan 8.150 nan 0.000 0.443 198 F N -1.008 118.753 119.950 -0.315 0.000 2.146 198 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 198 F C 2.131 177.609 175.800 -0.537 0.000 1.096 198 F CA 1.898 59.570 58.000 -0.546 0.000 1.275 198 F CB -0.403 37.948 39.000 -1.081 0.000 1.008 198 F HN 0.405 nan 8.300 nan 0.000 0.480 199 Y N 1.339 121.319 120.300 -0.534 0.000 2.128 199 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 199 Y C 2.190 177.824 175.900 -0.443 0.000 1.154 199 Y CA 2.218 59.944 58.100 -0.622 0.000 1.149 199 Y CB -0.814 37.095 38.460 -0.919 0.000 0.976 199 Y HN 0.062 nan 8.280 nan 0.000 0.505 200 D N 0.248 120.559 120.400 -0.148 0.000 2.097 200 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 200 D C 2.321 178.443 176.300 -0.296 0.000 0.989 200 D CA 1.652 55.565 54.000 -0.145 0.000 0.827 200 D CB -0.712 40.063 40.800 -0.041 0.000 0.966 200 D HN 0.503 nan 8.370 nan 0.000 0.456 201 A N 0.581 123.189 122.820 -0.354 0.000 1.898 201 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 201 A C 2.163 179.452 177.584 -0.492 0.000 1.181 201 A CA 0.969 52.774 52.037 -0.386 0.000 0.620 201 A CB -0.628 18.130 19.000 -0.403 0.000 0.819 201 A HN 0.240 nan 8.150 nan 0.000 0.442 202 L N 0.233 121.040 121.223 -0.693 0.000 2.156 202 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 202 L C 1.905 178.517 176.870 -0.429 0.000 1.095 202 L CA 2.302 56.789 54.840 -0.587 0.000 0.770 202 L CB -0.683 40.996 42.059 -0.634 0.000 0.914 202 L HN 0.491 nan 8.230 nan 0.000 0.439 203 N N -1.261 117.101 118.700 -0.563 0.000 2.270 203 N HA -0.161 4.579 4.740 -0.000 0.000 0.181 203 N C 1.784 177.120 175.510 -0.290 0.000 1.016 203 N CA 1.384 54.137 53.050 -0.495 0.000 0.870 203 N CB -0.071 37.946 38.487 -0.783 0.000 0.979 203 N HN 0.301 nan 8.380 nan 0.000 0.431 204 S N -0.363 115.177 115.700 -0.267 0.000 2.419 204 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 204 S C 1.429 175.924 174.600 -0.175 0.000 1.019 204 S CA 0.837 58.926 58.200 -0.184 0.000 0.982 204 S CB -0.159 62.941 63.200 -0.168 0.000 0.789 204 S HN 0.321 nan 8.310 nan 0.000 0.490 205 I N 0.088 120.529 120.570 -0.214 0.000 3.265 205 I HA 0.235 4.405 4.170 -0.000 0.000 0.282 205 I C 0.280 176.252 176.117 -0.242 0.000 1.207 205 I CA 0.343 61.520 61.300 -0.206 0.000 1.449 205 I CB 0.133 38.002 38.000 -0.218 0.000 1.121 205 I HN 0.072 nan 8.210 nan 0.000 0.442 206 E N 0.027 120.059 120.200 -0.279 0.000 2.397 206 E HA 0.367 4.717 4.350 -0.000 0.000 0.293 206 E C -2.815 173.683 176.600 -0.169 0.000 0.930 206 E CA -2.374 53.821 56.400 -0.342 0.000 0.793 206 E CB 1.561 30.765 29.700 -0.827 0.000 1.259 206 E HN -0.247 nan 8.360 nan 0.000 0.406 207 P HA 0.042 nan 4.420 nan 0.000 0.263 207 P C -0.778 176.587 177.300 0.110 0.000 1.195 207 P CA -0.051 63.048 63.100 -0.001 0.000 0.762 207 P CB 0.589 32.306 31.700 0.029 0.000 0.799 208 V N 4.648 124.545 119.914 -0.027 0.000 2.427 208 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 208 V C 0.410 176.550 176.094 0.076 0.000 1.034 208 V CA -0.226 62.044 62.300 -0.050 0.000 0.893 208 V CB 1.606 33.220 31.823 -0.349 0.000 0.982 208 V HN 0.454 nan 8.190 nan 0.000 0.452 209 T N 4.053 118.602 114.554 -0.009 0.000 2.749 209 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 209 T C 0.498 175.294 174.700 0.160 0.000 0.936 209 T CA -0.147 61.977 62.100 0.042 0.000 1.060 209 T CB 0.964 69.751 68.868 -0.135 0.000 0.904 209 T HN 0.911 nan 8.240 nan 0.000 0.500 210 G N 1.006 109.942 108.800 0.227 0.000 2.322 210 G HA2 0.514 4.474 3.960 -0.000 0.000 0.309 210 G HA3 0.514 4.474 3.960 -0.000 0.000 0.309 210 G C 0.672 175.578 174.900 0.010 0.000 1.121 210 G CA -0.832 44.382 45.100 0.190 0.000 0.886 210 G HN 0.844 nan 8.290 nan 0.000 0.447 211 G N 0.918 109.660 108.800 -0.098 0.000 3.192 211 G HA2 0.484 4.444 3.960 -0.000 0.000 0.239 211 G HA3 0.484 4.444 3.960 -0.000 0.000 0.239 211 G C 0.642 175.290 174.900 -0.420 0.000 1.084 211 G CA 0.517 45.336 45.100 -0.468 0.000 0.784 211 G HN 0.940 nan 8.290 nan 0.000 0.540 212 G N -0.262 108.344 108.800 -0.323 0.000 2.795 212 G HA2 0.403 4.363 3.960 -0.000 0.000 0.267 212 G HA3 0.403 4.363 3.960 -0.000 0.000 0.267 212 G C 0.887 175.649 174.900 -0.229 0.000 1.362 212 G CA 0.325 45.251 45.100 -0.289 0.000 1.048 212 G HN 0.000 nan 8.290 nan 0.000 0.547 213 S N -1.479 114.110 115.700 -0.184 0.000 2.402 213 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 213 S C 1.117 175.647 174.600 -0.118 0.000 1.021 213 S CA 0.362 58.486 58.200 -0.128 0.000 0.974 213 S CB -0.085 63.057 63.200 -0.097 0.000 0.800 213 S HN 0.267 nan 8.310 nan 0.000 0.484 214 V N 3.238 123.064 119.914 -0.145 0.000 2.461 214 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 214 V C 0.417 176.468 176.094 -0.072 0.000 1.047 214 V CA -0.634 61.613 62.300 -0.088 0.000 0.955 214 V CB 0.784 32.581 31.823 -0.043 0.000 0.988 214 V HN 0.337 nan 8.190 nan 0.000 0.471 215 R N 2.409 122.832 120.500 -0.129 0.000 3.416 215 R HA -0.187 4.153 4.340 -0.000 0.000 0.263 215 R C 0.378 176.583 176.300 -0.158 0.000 1.053 215 R CA 0.379 56.312 56.100 -0.278 0.000 0.705 215 R CB -1.647 28.121 30.300 -0.887 0.000 1.124 215 R HN 0.930 nan 8.270 nan 0.000 0.444 216 N N 1.023 119.664 118.700 -0.098 0.000 2.483 216 N HA -0.010 4.730 4.740 -0.000 0.000 0.264 216 N C 0.939 176.433 175.510 -0.027 0.000 1.197 216 N CA 1.441 54.445 53.050 -0.077 0.000 0.927 216 N CB 0.777 39.207 38.487 -0.096 0.000 1.065 216 N HN 0.387 nan 8.380 nan 0.000 0.461 217 T N 0.552 115.107 114.554 0.001 0.000 2.986 217 T HA 0.033 4.383 4.350 -0.000 0.000 0.264 217 T C 1.644 176.358 174.700 0.025 0.000 0.964 217 T CA -0.286 61.838 62.100 0.041 0.000 0.895 217 T CB -0.041 68.888 68.868 0.102 0.000 1.163 217 T HN 0.281 nan 8.240 nan 0.000 0.517 218 L N 2.068 123.266 121.223 -0.042 0.000 2.141 218 L HA 0.384 4.724 4.340 -0.000 0.000 0.209 218 L C 2.049 178.895 176.870 -0.040 0.000 1.094 218 L CA 2.302 57.087 54.840 -0.091 0.000 0.763 218 L CB -0.802 41.034 42.059 -0.371 0.000 0.908 218 L HN 0.694 nan 8.230 nan 0.000 0.437 219 G N -2.726 106.053 108.800 -0.036 0.000 2.339 219 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.209 219 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.209 219 G C 0.208 175.191 174.900 0.138 0.000 1.015 219 G CA 0.095 45.246 45.100 0.085 0.000 0.635 219 G HN 0.548 nan 8.290 nan 0.000 0.499 220 Y N -0.362 119.901 120.300 -0.061 0.000 2.689 220 Y HA 0.791 5.341 4.550 0.000 0.000 0.333 220 Y C -0.745 175.080 175.900 -0.125 0.000 1.190 220 Y CA -1.621 56.431 58.100 -0.080 0.000 1.063 220 Y CB 0.441 38.859 38.460 -0.070 0.000 1.294 220 Y HN -0.033 nan 8.280 nan 0.000 0.466 221 N N 1.776 120.415 118.700 -0.101 0.000 2.419 221 N HA 0.335 5.075 4.740 -0.000 0.000 0.264 221 N C -0.466 174.901 175.510 -0.237 0.000 1.031 221 N CA -0.405 52.507 53.050 -0.230 0.000 0.951 221 N CB 1.916 40.327 38.487 -0.126 0.000 1.101 221 N HN 0.719 nan 8.380 nan 0.000 0.488 222 V N 0.493 120.139 119.914 -0.446 0.000 2.872 222 V HA 0.137 4.257 4.120 -0.000 0.000 0.307 222 V C 1.241 177.237 176.094 -0.163 0.000 1.072 222 V CA -0.051 62.041 62.300 -0.347 0.000 1.148 222 V CB 0.871 32.356 31.823 -0.562 0.000 0.954 222 V HN 0.445 nan 8.190 nan 0.000 0.490 223 K N 2.316 122.673 120.400 -0.072 0.000 2.121 223 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 223 K C 0.940 177.509 176.600 -0.052 0.000 1.041 223 K CA 1.109 57.366 56.287 -0.051 0.000 0.969 223 K CB -0.249 32.236 32.500 -0.025 0.000 0.799 223 K HN 0.867 nan 8.250 nan 0.000 0.456 224 N N 2.165 120.841 118.700 -0.039 0.000 2.602 224 N HA 0.011 4.751 4.740 -0.000 0.000 0.238 224 N C 0.842 176.390 175.510 0.063 0.000 1.084 224 N CA -0.065 52.977 53.050 -0.014 0.000 0.952 224 N CB 0.532 38.976 38.487 -0.071 0.000 1.244 224 N HN 0.020 nan 8.380 nan 0.000 0.512 225 K N 2.853 123.288 120.400 0.059 0.000 2.097 225 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 225 K C 1.107 177.832 176.600 0.209 0.000 1.049 225 K CA 1.228 57.589 56.287 0.123 0.000 0.933 225 K CB 0.142 32.677 32.500 0.058 0.000 0.717 225 K HN 0.511 nan 8.250 nan 0.000 0.442 226 N N 1.257 120.083 118.700 0.209 0.000 2.043 226 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 226 N C 1.724 177.427 175.510 0.322 0.000 1.037 226 N CA 1.623 54.859 53.050 0.310 0.000 0.851 226 N CB -0.314 38.428 38.487 0.425 0.000 1.027 226 N HN 0.324 nan 8.380 nan 0.000 0.422 227 E N 0.181 120.567 120.200 0.309 0.000 2.072 227 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 227 E C 1.818 178.576 176.600 0.263 0.000 0.985 227 E CA 0.611 57.158 56.400 0.245 0.000 0.801 227 E CB -0.486 29.286 29.700 0.120 0.000 0.750 227 E HN 0.268 nan 8.360 nan 0.000 0.452 228 F N 0.973 120.995 119.950 0.119 0.000 2.120 228 F HA -0.157 4.370 4.527 0.000 0.000 0.300 228 F C 1.748 177.700 175.800 0.254 0.000 1.095 228 F CA 1.491 59.590 58.000 0.165 0.000 1.249 228 F CB -0.242 38.815 39.000 0.094 0.000 0.995 228 F HN 0.066 nan 8.300 nan 0.000 0.480 229 L N -0.154 121.196 121.223 0.212 0.000 2.141 229 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 229 L C 2.579 179.518 176.870 0.114 0.000 1.094 229 L CA 1.429 56.328 54.840 0.100 0.000 0.763 229 L CB -1.215 40.919 42.059 0.126 0.000 0.908 229 L HN 0.330 nan 8.230 nan 0.000 0.437 230 S N -0.699 115.076 115.700 0.125 0.000 2.507 230 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 230 S C 1.566 176.169 174.600 0.006 0.000 0.988 230 S CA 0.658 58.914 58.200 0.094 0.000 0.944 230 S CB -0.238 63.027 63.200 0.108 0.000 0.762 230 S HN 0.548 nan 8.310 nan 0.000 0.526 231 Q N -0.222 119.529 119.800 -0.082 0.000 2.320 231 Q HA 0.282 4.622 4.340 -0.000 0.000 0.201 231 Q C -0.929 174.565 176.000 -0.844 0.000 0.910 231 Q CA 0.140 55.712 55.803 -0.386 0.000 0.946 231 Q CB 0.144 28.612 28.738 -0.450 0.000 1.062 231 Q HN 0.690 nan 8.270 nan 0.000 0.503 232 Y N -1.141 119.080 120.300 -0.131 0.000 2.545 232 Y HA 0.275 4.825 4.550 -0.000 0.000 0.348 232 Y C 0.778 176.627 175.900 -0.086 0.000 1.002 232 Y CA -1.160 56.868 58.100 -0.119 0.000 1.039 232 Y CB 1.332 39.671 38.460 -0.201 0.000 1.271 232 Y HN -0.304 nan 8.280 nan 0.000 0.467 233 K N 0.917 121.348 120.400 0.051 0.000 2.155 233 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 233 K C -0.731 175.696 176.600 -0.290 0.000 1.052 233 K CA 1.194 57.420 56.287 -0.101 0.000 0.948 233 K CB 0.130 32.461 32.500 -0.281 0.000 0.728 233 K HN 0.361 nan 8.250 nan 0.000 0.448 234 F N -0.409 119.509 119.950 -0.054 0.000 2.603 234 F HA 0.302 4.828 4.527 -0.000 0.000 0.317 234 F C -0.379 175.331 175.800 -0.150 0.000 1.066 234 F CA -1.472 56.458 58.000 -0.118 0.000 0.941 234 F CB 1.303 40.137 39.000 -0.278 0.000 1.291 234 F HN -0.233 nan 8.300 nan 0.000 0.472 235 N N 1.370 120.134 118.700 0.107 0.000 2.399 235 N HA 0.400 5.140 4.740 -0.000 0.000 0.284 235 N C -1.796 173.757 175.510 0.072 0.000 1.025 235 N CA -0.549 52.524 53.050 0.039 0.000 0.885 235 N CB 1.325 39.827 38.487 0.025 0.000 1.339 235 N HN 0.589 nan 8.380 nan 0.000 0.487 236 L N 4.620 125.883 121.223 0.068 0.000 2.485 236 L HA 0.314 4.654 4.340 -0.000 0.000 0.279 236 L C -0.494 176.498 176.870 0.203 0.000 1.124 236 L CA -0.093 54.805 54.840 0.097 0.000 0.888 236 L CB -0.250 41.834 42.059 0.041 0.000 1.217 236 L HN 0.792 nan 8.230 nan 0.000 0.464 237 C N 6.728 126.168 119.300 0.233 0.000 2.842 237 C HA 0.459 4.919 4.460 -0.000 0.000 0.311 237 C C -0.476 174.671 174.990 0.262 0.000 1.312 237 C CA -0.759 58.390 59.018 0.219 0.000 1.651 237 C CB -1.775 26.049 27.740 0.140 0.000 1.826 237 C HN 0.613 nan 8.230 nan 0.000 0.491 238 F N 2.736 122.663 119.950 -0.039 0.000 2.421 238 F HA 0.503 5.030 4.527 -0.000 0.000 0.337 238 F C 0.850 176.675 175.800 0.041 0.000 1.105 238 F CA -0.587 57.381 58.000 -0.054 0.000 1.049 238 F CB 1.028 40.004 39.000 -0.040 0.000 1.139 238 F HN 0.350 nan 8.300 nan 0.000 0.479 239 E N 1.235 121.541 120.200 0.176 0.000 2.392 239 E HA 0.010 4.360 4.350 -0.000 0.000 0.256 239 E C 0.790 177.616 176.600 0.377 0.000 1.145 239 E CA 0.011 56.520 56.400 0.181 0.000 0.929 239 E CB 0.467 30.208 29.700 0.068 0.000 0.998 239 E HN 0.590 nan 8.360 nan 0.000 0.442 240 N N -0.714 118.187 118.700 0.335 0.000 2.459 240 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 240 N C 0.088 175.811 175.510 0.355 0.000 1.046 240 N CA 0.655 53.888 53.050 0.305 0.000 0.904 240 N CB 0.088 38.703 38.487 0.214 0.000 0.964 240 N HN 0.414 nan 8.380 nan 0.000 0.444 241 T N -4.968 109.834 114.554 0.413 0.000 2.802 241 T HA 0.239 4.589 4.350 -0.000 0.000 0.311 241 T C -1.457 173.376 174.700 0.221 0.000 1.405 241 T CA -1.120 61.184 62.100 0.340 0.000 1.016 241 T CB 1.850 70.786 68.868 0.114 0.000 1.352 241 T HN 0.133 nan 8.240 nan 0.000 0.498 242 Q N 0.148 120.003 119.800 0.091 0.000 2.256 242 Q HA 0.603 4.943 4.340 -0.000 0.000 0.254 242 Q C -0.440 175.516 176.000 -0.073 0.000 0.916 242 Q CA -0.586 55.091 55.803 -0.210 0.000 0.932 242 Q CB 0.706 29.317 28.738 -0.211 0.000 1.207 242 Q HN 1.142 nan 8.270 nan 0.000 0.426 243 G N 2.910 111.668 108.800 -0.070 0.000 2.760 243 G HA2 0.278 4.238 3.960 -0.000 0.000 0.296 243 G HA3 0.278 4.238 3.960 -0.000 0.000 0.296 243 G C -1.887 173.099 174.900 0.143 0.000 1.427 243 G CA -0.577 44.571 45.100 0.081 0.000 1.109 243 G HN 0.562 nan 8.290 nan 0.000 0.553 244 Y N 1.195 121.615 120.300 0.200 0.000 2.605 244 Y HA 0.340 4.890 4.550 -0.000 0.000 0.336 244 Y C 1.614 177.726 175.900 0.353 0.000 1.111 244 Y CA 1.855 60.062 58.100 0.177 0.000 1.422 244 Y CB 1.349 39.874 38.460 0.108 0.000 1.193 244 Y HN 1.250 nan 8.280 nan 0.000 0.526 245 G N 2.820 111.841 108.800 0.368 0.000 2.175 245 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 245 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 245 G C -0.202 175.034 174.900 0.559 0.000 0.982 245 G CA -0.233 45.149 45.100 0.471 0.000 0.641 245 G HN 0.601 nan 8.290 nan 0.000 0.527 246 Y N 1.909 122.362 120.300 0.254 0.000 2.636 246 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 246 Y C -0.071 175.892 175.900 0.104 0.000 1.169 246 Y CA -1.043 57.036 58.100 -0.036 0.000 1.498 246 Y CB 0.383 38.554 38.460 -0.482 0.000 1.362 246 Y HN 0.128 nan 8.280 nan 0.000 0.494 247 V N 6.388 126.314 119.914 0.020 0.000 2.376 247 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 247 V C 0.395 176.568 176.094 0.132 0.000 1.015 247 V CA -0.247 62.124 62.300 0.120 0.000 0.834 247 V CB 1.173 33.203 31.823 0.346 0.000 1.001 247 V HN 0.790 nan 8.190 nan 0.000 0.428 248 T N 1.044 115.572 114.554 -0.043 0.000 2.946 248 T HA 0.256 4.605 4.350 -0.000 0.000 0.295 248 T C 1.229 176.014 174.700 0.143 0.000 1.143 248 T CA 0.245 62.358 62.100 0.022 0.000 0.944 248 T CB 0.698 69.499 68.868 -0.113 0.000 1.800 248 T HN 0.601 nan 8.240 nan 0.000 0.590 249 E N 0.660 120.929 120.200 0.114 0.000 2.347 249 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 249 E C 1.669 178.302 176.600 0.053 0.000 1.008 249 E CA 0.890 57.357 56.400 0.112 0.000 0.852 249 E CB -0.470 29.281 29.700 0.085 0.000 0.783 249 E HN 0.743 nan 8.360 nan 0.000 0.505 250 K N 0.855 121.278 120.400 0.038 0.000 2.020 250 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 250 K C 2.345 178.922 176.600 -0.038 0.000 1.050 250 K CA 1.859 58.157 56.287 0.019 0.000 0.929 250 K CB -0.320 32.210 32.500 0.051 0.000 0.714 250 K HN 0.153 nan 8.250 nan 0.000 0.443 251 I N 1.017 121.524 120.570 -0.104 0.000 2.493 251 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 251 I C 1.615 177.516 176.117 -0.361 0.000 1.160 251 I CA 0.811 61.889 61.300 -0.370 0.000 1.445 251 I CB 0.101 37.689 38.000 -0.686 0.000 1.086 251 I HN 0.162 nan 8.210 nan 0.000 0.433 252 I N 0.706 121.206 120.570 -0.116 0.000 2.315 252 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 252 I C 2.025 178.188 176.117 0.077 0.000 1.117 252 I CA 1.394 62.749 61.300 0.091 0.000 1.404 252 I CB -1.462 36.628 38.000 0.150 0.000 1.071 252 I HN 0.262 nan 8.210 nan 0.000 0.419 253 D N 1.138 121.540 120.400 0.003 0.000 2.178 253 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 253 D C 2.263 178.597 176.300 0.056 0.000 0.974 253 D CA 1.354 55.367 54.000 0.023 0.000 0.841 253 D CB 0.095 40.901 40.800 0.009 0.000 0.953 253 D HN 0.293 nan 8.370 nan 0.000 0.478 254 A N 0.148 122.941 122.820 -0.045 0.000 1.872 254 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 254 A C 2.068 179.638 177.584 -0.022 0.000 1.187 254 A CA 0.901 52.890 52.037 -0.079 0.000 0.614 254 A CB -1.047 17.824 19.000 -0.214 0.000 0.826 254 A HN 0.259 nan 8.150 nan 0.000 0.442 255 Y N -1.905 118.415 120.300 0.034 0.000 2.128 255 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 255 Y C 2.255 178.238 175.900 0.140 0.000 1.154 255 Y CA 1.485 59.650 58.100 0.108 0.000 1.149 255 Y CB -0.482 38.086 38.460 0.181 0.000 0.976 255 Y HN 0.399 nan 8.280 nan 0.000 0.505 256 F N 0.370 120.308 119.950 -0.019 0.000 2.161 256 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 256 F C 2.065 177.828 175.800 -0.062 0.000 1.089 256 F CA 1.631 59.309 58.000 -0.537 0.000 1.282 256 F CB -0.218 38.355 39.000 -0.711 0.000 1.010 256 F HN -0.202 nan 8.300 nan 0.000 0.485 257 S N -1.336 114.473 115.700 0.182 0.000 2.671 257 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 257 S C -0.242 174.480 174.600 0.203 0.000 0.951 257 S CA 0.384 58.690 58.200 0.176 0.000 0.932 257 S CB -0.817 62.498 63.200 0.192 0.000 0.777 257 S HN 0.606 nan 8.310 nan 0.000 0.508 258 H N 1.156 120.280 119.070 0.089 0.000 2.748 258 H HA -0.154 4.402 4.556 -0.000 0.000 0.322 258 H C -0.096 175.249 175.328 0.028 0.000 1.208 258 H CA 1.069 57.168 56.048 0.085 0.000 1.151 258 H CB -1.475 28.332 29.762 0.075 0.000 1.505 258 H HN 0.306 nan 8.280 nan 0.000 0.429 259 T N 0.219 114.747 114.554 -0.042 0.000 2.900 259 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 259 T C 0.026 174.643 174.700 -0.138 0.000 1.142 259 T CA -0.668 61.381 62.100 -0.085 0.000 1.007 259 T CB 1.126 69.996 68.868 0.005 0.000 1.156 259 T HN 0.302 nan 8.240 nan 0.000 0.490 260 I N 4.947 125.398 120.570 -0.197 0.000 2.396 260 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 260 I C -2.108 174.031 176.117 0.036 0.000 1.056 260 I CA -2.191 59.026 61.300 -0.138 0.000 1.365 260 I CB 1.443 39.294 38.000 -0.248 0.000 1.407 260 I HN 0.436 nan 8.210 nan 0.000 0.509 261 P HA 0.274 nan 4.420 nan 0.000 0.280 261 P C -0.639 176.795 177.300 0.222 0.000 1.244 261 P CA -0.117 62.992 63.100 0.015 0.000 0.784 261 P CB 0.683 32.232 31.700 -0.252 0.000 0.913 262 I N 3.721 124.427 120.570 0.227 0.000 2.359 262 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 262 I C -0.464 175.813 176.117 0.266 0.000 1.018 262 I CA -0.751 60.703 61.300 0.257 0.000 1.173 262 I CB 0.399 38.494 38.000 0.159 0.000 1.326 262 I HN 0.337 nan 8.210 nan 0.000 0.462 263 Y N 6.675 127.071 120.300 0.160 0.000 2.387 263 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 263 Y C -1.206 174.585 175.900 -0.182 0.000 1.067 263 Y CA -0.696 57.414 58.100 0.016 0.000 1.114 263 Y CB 1.604 40.042 38.460 -0.037 0.000 1.208 263 Y HN 0.594 nan 8.280 nan 0.000 0.458 264 W N 6.222 126.528 121.300 -1.657 0.000 3.425 264 W HA 0.558 5.218 4.660 -0.000 0.000 0.318 264 W C -0.557 175.228 176.519 -1.223 0.000 1.201 264 W CA 0.044 56.456 57.345 -1.555 0.000 1.212 264 W CB 1.653 29.630 29.460 -2.471 0.000 1.355 264 W HN 0.843 nan 8.180 nan 0.000 0.515 265 G N 1.444 109.632 108.800 -1.020 0.000 2.467 265 G HA2 0.035 3.995 3.960 -0.000 0.000 0.103 265 G HA3 0.035 3.995 3.960 -0.000 0.000 0.103 265 G C -0.422 174.164 174.900 -0.524 0.000 1.456 265 G CA -0.018 44.605 45.100 -0.796 0.000 1.071 265 G HN 0.738 nan 8.290 nan 0.000 0.307 266 S N 2.631 118.249 115.700 -0.136 0.000 2.448 266 S HA 0.538 5.008 4.470 -0.000 0.000 0.279 266 S C -1.350 172.909 174.600 -0.570 0.000 1.195 266 S CA -0.781 57.270 58.200 -0.249 0.000 1.051 266 S CB 1.552 64.760 63.200 0.014 0.000 0.948 266 S HN 0.099 nan 8.310 nan 0.000 0.493 267 P HA 0.007 nan 4.420 nan 0.000 0.230 267 P C 0.618 177.646 177.300 -0.454 0.000 1.158 267 P CA 0.470 62.870 63.100 -1.167 0.000 0.769 267 P CB 0.124 31.161 31.700 -1.106 0.000 0.807 268 S N -2.274 113.249 115.700 -0.295 0.000 2.583 268 S HA 0.091 4.561 4.470 -0.000 0.000 0.239 268 S C 1.474 176.048 174.600 -0.043 0.000 0.966 268 S CA -0.324 57.840 58.200 -0.059 0.000 0.973 268 S CB -0.943 62.307 63.200 0.084 0.000 0.794 268 S HN -0.044 nan 8.310 nan 0.000 0.463 269 V N 2.029 121.931 119.914 -0.021 0.000 2.568 269 V HA -0.118 4.002 4.120 -0.000 0.000 0.253 269 V C 2.521 178.661 176.094 0.077 0.000 1.072 269 V CA 2.032 64.327 62.300 -0.008 0.000 1.084 269 V CB -1.071 30.650 31.823 -0.170 0.000 0.676 269 V HN 0.682 nan 8.190 nan 0.000 0.469 270 A N -0.749 122.163 122.820 0.153 0.000 2.125 270 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 270 A C 2.189 179.764 177.584 -0.015 0.000 1.156 270 A CA 1.711 53.842 52.037 0.157 0.000 0.671 270 A CB -0.453 18.599 19.000 0.088 0.000 0.794 270 A HN 0.649 nan 8.150 nan 0.000 0.459 271 K N -0.382 119.926 120.400 -0.154 0.000 2.103 271 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 271 K C 1.024 177.393 176.600 -0.384 0.000 1.052 271 K CA 1.296 57.336 56.287 -0.411 0.000 0.945 271 K CB -0.087 31.888 32.500 -0.876 0.000 0.722 271 K HN 0.469 nan 8.250 nan 0.000 0.443 272 D N -0.485 119.746 120.400 -0.282 0.000 2.183 272 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 272 D C 0.092 175.878 176.300 -0.858 0.000 0.962 272 D CA 0.970 54.725 54.000 -0.409 0.000 0.849 272 D CB 0.322 40.905 40.800 -0.361 0.000 0.978 272 D HN -0.035 nan 8.370 nan 0.000 0.488 273 F N 0.267 120.157 119.950 -0.100 0.000 2.577 273 F HA 0.197 4.724 4.527 -0.000 0.000 0.318 273 F C 0.509 176.391 175.800 0.136 0.000 1.065 273 F CA -1.212 56.759 58.000 -0.047 0.000 0.929 273 F CB 1.059 39.996 39.000 -0.104 0.000 1.237 273 F HN -0.328 nan 8.300 nan 0.000 0.468 274 N N 4.559 123.407 118.700 0.247 0.000 2.429 274 N HA 0.040 4.780 4.740 -0.000 0.000 0.271 274 N C -1.699 173.956 175.510 0.242 0.000 1.272 274 N CA -1.110 52.036 53.050 0.160 0.000 0.921 274 N CB 0.922 39.450 38.487 0.068 0.000 1.128 274 N HN 0.238 nan 8.380 nan 0.000 0.481 275 P HA -0.130 nan 4.420 nan 0.000 0.228 275 P C 0.105 177.218 177.300 -0.312 0.000 1.151 275 P CA 1.185 64.073 63.100 -0.354 0.000 0.770 275 P CB 0.185 31.737 31.700 -0.246 0.000 0.786 276 K N 0.079 120.432 120.400 -0.078 0.000 2.459 276 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 276 K C 1.808 178.437 176.600 0.048 0.000 1.030 276 K CA 0.843 57.121 56.287 -0.014 0.000 1.026 276 K CB -0.062 32.451 32.500 0.021 0.000 0.809 276 K HN 0.191 nan 8.250 nan 0.000 0.504 277 S N 0.159 115.934 115.700 0.125 0.000 2.556 277 S HA 0.128 4.598 4.470 -0.000 0.000 0.216 277 S C 0.185 175.036 174.600 0.418 0.000 0.970 277 S CA -0.724 57.640 58.200 0.272 0.000 0.912 277 S CB -0.463 62.952 63.200 0.358 0.000 0.790 277 S HN 0.284 nan 8.310 nan 0.000 0.504 278 F N -2.073 117.973 119.950 0.160 0.000 2.741 278 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 278 F C -1.586 174.352 175.800 0.231 0.000 1.153 278 F CA -1.638 56.445 58.000 0.139 0.000 0.931 278 F CB 1.039 40.071 39.000 0.052 0.000 1.335 278 F HN -0.253 nan 8.300 nan 0.000 0.460 279 V N 2.587 122.748 119.914 0.410 0.000 2.406 279 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 279 V C -0.562 175.824 176.094 0.487 0.000 1.043 279 V CA -0.459 62.088 62.300 0.410 0.000 0.915 279 V CB 0.930 33.008 31.823 0.425 0.000 0.988 279 V HN 0.679 nan 8.190 nan 0.000 0.466 280 N N 4.709 123.594 118.700 0.307 0.000 2.527 280 N HA 0.188 4.928 4.740 -0.000 0.000 0.236 280 N C 0.743 176.522 175.510 0.449 0.000 0.999 280 N CA -0.142 53.168 53.050 0.434 0.000 0.935 280 N CB 1.698 40.291 38.487 0.177 0.000 1.132 280 N HN 0.350 nan 8.380 nan 0.000 0.511 281 V N 3.231 123.352 119.914 0.345 0.000 2.469 281 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 281 V C 1.876 178.206 176.094 0.392 0.000 1.064 281 V CA 1.402 63.909 62.300 0.345 0.000 1.066 281 V CB -0.791 30.993 31.823 -0.065 0.000 0.667 281 V HN 0.729 nan 8.190 nan 0.000 0.461 282 H N 0.131 119.399 119.070 0.329 0.000 2.489 282 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 282 H C 1.879 177.283 175.328 0.126 0.000 1.082 282 H CA 1.492 57.667 56.048 0.212 0.000 1.295 282 H CB -0.161 29.642 29.762 0.068 0.000 1.380 282 H HN 0.511 nan 8.280 nan 0.000 0.548 283 D N 0.003 120.468 120.400 0.109 0.000 2.348 283 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 283 D C 0.185 176.249 176.300 -0.394 0.000 0.970 283 D CA 0.463 54.311 54.000 -0.254 0.000 0.889 283 D CB -0.115 40.272 40.800 -0.689 0.000 0.912 283 D HN 0.164 nan 8.370 nan 0.000 0.524 284 F N 0.158 120.188 119.950 0.133 0.000 2.470 284 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 284 F C 1.726 177.606 175.800 0.134 0.000 1.072 284 F CA -0.928 57.147 58.000 0.125 0.000 0.989 284 F CB 1.391 40.494 39.000 0.171 0.000 1.193 284 F HN -0.480 nan 8.300 nan 0.000 0.481 285 K N 0.307 120.877 120.400 0.284 0.000 2.211 285 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 285 K C -0.337 176.359 176.600 0.159 0.000 1.050 285 K CA 1.069 57.460 56.287 0.174 0.000 0.945 285 K CB -0.149 32.424 32.500 0.122 0.000 0.732 285 K HN 0.781 nan 8.250 nan 0.000 0.451 286 N N -3.148 115.684 118.700 0.219 0.000 2.927 286 N HA 0.075 4.815 4.740 -0.000 0.000 0.248 286 N C 0.050 175.746 175.510 0.310 0.000 1.443 286 N CA -0.752 52.380 53.050 0.136 0.000 0.870 286 N CB -0.160 38.362 38.487 0.057 0.000 1.444 286 N HN -0.250 nan 8.380 nan 0.000 0.519 287 F N -0.787 119.249 119.950 0.143 0.000 2.171 287 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 287 F C 1.659 177.474 175.800 0.025 0.000 1.090 287 F CA 1.041 59.149 58.000 0.180 0.000 1.293 287 F CB 0.066 39.181 39.000 0.190 0.000 1.013 287 F HN 0.628 nan 8.300 nan 0.000 0.486 288 D N 0.483 120.980 120.400 0.163 0.000 2.123 288 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 288 D C 1.885 178.190 176.300 0.008 0.000 0.992 288 D CA 1.386 55.406 54.000 0.033 0.000 0.833 288 D CB -0.035 40.776 40.800 0.019 0.000 0.954 288 D HN 0.267 nan 8.370 nan 0.000 0.455 289 E N -0.367 119.861 120.200 0.046 0.000 2.153 289 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 289 E C 2.042 178.450 176.600 -0.320 0.000 0.988 289 E CA 0.879 57.283 56.400 0.007 0.000 0.811 289 E CB -0.102 29.715 29.700 0.197 0.000 0.746 289 E HN 0.363 nan 8.360 nan 0.000 0.466 290 A N 0.942 123.499 122.820 -0.439 0.000 1.929 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 290 A C 2.118 179.552 177.584 -0.250 0.000 1.176 290 A CA 0.774 52.324 52.037 -0.812 0.000 0.628 290 A CB -0.387 18.475 19.000 -0.230 0.000 0.816 290 A HN 0.122 nan 8.150 nan 0.000 0.444 291 I N -0.064 120.440 120.570 -0.110 0.000 2.315 291 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 291 I C 1.715 177.788 176.117 -0.072 0.000 1.117 291 I CA 1.232 62.460 61.300 -0.121 0.000 1.404 291 I CB -0.393 37.475 38.000 -0.219 0.000 1.071 291 I HN 0.236 nan 8.210 nan 0.000 0.419 292 D N 0.204 120.576 120.400 -0.046 0.000 2.123 292 D HA -0.243 4.397 4.640 -0.000 0.000 0.196 292 D C 1.925 178.303 176.300 0.129 0.000 0.992 292 D CA 1.417 55.435 54.000 0.031 0.000 0.833 292 D CB -0.303 40.523 40.800 0.042 0.000 0.954 292 D HN 0.346 nan 8.370 nan 0.000 0.455 293 Y N 1.193 121.455 120.300 -0.063 0.000 2.242 293 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 293 Y C 2.132 178.118 175.900 0.144 0.000 1.137 293 Y CA 0.755 58.888 58.100 0.055 0.000 1.181 293 Y CB -0.380 38.099 38.460 0.031 0.000 0.989 293 Y HN -0.095 nan 8.280 nan 0.000 0.527 294 I N 0.182 120.737 120.570 -0.026 0.000 2.226 294 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 294 I C 2.583 178.676 176.117 -0.041 0.000 1.100 294 I CA 1.630 62.834 61.300 -0.160 0.000 1.374 294 I CB -0.391 37.481 38.000 -0.213 0.000 1.057 294 I HN 0.099 nan 8.210 nan 0.000 0.413 295 K N 0.452 120.861 120.400 0.015 0.000 2.057 295 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 295 K C 2.392 179.099 176.600 0.177 0.000 1.049 295 K CA 1.726 58.052 56.287 0.065 0.000 0.931 295 K CB -0.309 32.203 32.500 0.021 0.000 0.714 295 K HN 0.261 nan 8.250 nan 0.000 0.440 296 Y N 1.440 121.788 120.300 0.079 0.000 2.181 296 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 296 Y C 1.707 177.723 175.900 0.193 0.000 1.146 296 Y CA 1.579 59.740 58.100 0.102 0.000 1.164 296 Y CB -0.134 38.328 38.460 0.003 0.000 0.982 296 Y HN 0.015 nan 8.280 nan 0.000 0.515 297 L N -0.805 120.525 121.223 0.178 0.000 2.093 297 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 297 L C 2.350 179.482 176.870 0.435 0.000 1.085 297 L CA 1.655 56.654 54.840 0.266 0.000 0.755 297 L CB -0.754 41.518 42.059 0.356 0.000 0.904 297 L HN 0.281 nan 8.230 nan 0.000 0.435 298 H N 0.135 119.416 119.070 0.352 0.000 2.521 298 H HA -0.093 4.463 4.556 -0.000 0.000 0.286 298 H C 1.824 177.180 175.328 0.048 0.000 1.034 298 H CA 1.620 57.850 56.048 0.303 0.000 1.278 298 H CB 0.059 29.987 29.762 0.277 0.000 1.386 298 H HN 0.349 nan 8.280 nan 0.000 0.567 299 T N -3.203 111.352 114.554 0.001 0.000 3.040 299 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 299 T C 0.115 174.578 174.700 -0.395 0.000 1.005 299 T CA -0.456 61.524 62.100 -0.200 0.000 0.906 299 T CB -0.054 68.716 68.868 -0.164 0.000 1.082 299 T HN 0.345 nan 8.240 nan 0.000 0.531 300 H N 2.043 120.948 119.070 -0.275 0.000 2.791 300 H HA 0.299 4.855 4.556 -0.000 0.000 0.272 300 H C 1.040 176.310 175.328 -0.097 0.000 1.188 300 H CA -0.529 55.352 56.048 -0.279 0.000 1.436 300 H CB 1.707 31.084 29.762 -0.643 0.000 1.467 300 H HN 0.341 nan 8.280 nan 0.000 0.500 301 K N 2.236 122.627 120.400 -0.015 0.000 2.074 301 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 301 K C 0.653 177.336 176.600 0.139 0.000 1.048 301 K CA 1.508 57.829 56.287 0.057 0.000 0.926 301 K CB 0.190 32.693 32.500 0.005 0.000 0.713 301 K HN 0.237 nan 8.250 nan 0.000 0.444 302 N N 1.249 120.020 118.700 0.118 0.000 2.188 302 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 302 N C 1.909 177.514 175.510 0.158 0.000 1.018 302 N CA 1.451 54.584 53.050 0.139 0.000 0.858 302 N CB -0.345 38.215 38.487 0.122 0.000 0.989 302 N HN 0.441 nan 8.380 nan 0.000 0.426 303 A N 0.407 123.334 122.820 0.179 0.000 1.930 303 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 303 A C 2.140 179.820 177.584 0.160 0.000 1.175 303 A CA 0.915 53.079 52.037 0.211 0.000 0.627 303 A CB -0.873 18.311 19.000 0.307 0.000 0.815 303 A HN 0.389 nan 8.150 nan 0.000 0.443 304 Y N 0.602 120.928 120.300 0.044 0.000 2.114 304 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 304 Y C 1.949 177.784 175.900 -0.108 0.000 1.143 304 Y CA 2.000 60.080 58.100 -0.032 0.000 1.135 304 Y CB -0.326 38.104 38.460 -0.050 0.000 0.980 304 Y HN 0.197 nan 8.280 nan 0.000 0.499 305 L N -0.022 121.203 121.223 0.004 0.000 2.131 305 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 305 L C 2.059 178.866 176.870 -0.105 0.000 1.092 305 L CA 1.327 56.071 54.840 -0.159 0.000 0.759 305 L CB -0.635 41.535 42.059 0.186 0.000 0.903 305 L HN 0.242 nan 8.230 nan 0.000 0.435 306 D N -0.139 120.280 120.400 0.032 0.000 2.123 306 D HA -0.242 4.398 4.640 -0.000 0.000 0.196 306 D C 2.153 178.454 176.300 0.001 0.000 0.992 306 D CA 1.450 55.498 54.000 0.080 0.000 0.833 306 D CB -0.051 40.810 40.800 0.103 0.000 0.954 306 D HN 0.297 nan 8.370 nan 0.000 0.455 307 M N -0.032 119.513 119.600 -0.091 0.000 2.132 307 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 307 M C 1.995 178.176 176.300 -0.200 0.000 1.065 307 M CA 0.961 56.202 55.300 -0.097 0.000 1.122 307 M CB 0.012 32.558 32.600 -0.091 0.000 1.365 307 M HN 0.014 nan 8.290 nan 0.000 0.411 308 L N -0.153 120.773 121.223 -0.495 0.000 2.127 308 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 308 L C 1.292 177.911 176.870 -0.418 0.000 1.089 308 L CA 1.930 56.384 54.840 -0.643 0.000 0.757 308 L CB -0.661 40.742 42.059 -1.095 0.000 0.899 308 L HN 0.406 nan 8.230 nan 0.000 0.434 309 Y N -0.924 119.320 120.300 -0.092 0.000 2.462 309 Y HA 0.248 4.798 4.550 -0.000 0.000 0.261 309 Y C 1.190 177.086 175.900 -0.006 0.000 1.146 309 Y CA -1.000 57.087 58.100 -0.022 0.000 1.283 309 Y CB -0.382 38.082 38.460 0.007 0.000 1.090 309 Y HN 0.076 nan 8.280 nan 0.000 0.526 310 E N 1.528 121.795 120.200 0.111 0.000 2.436 310 E HA -0.130 4.220 4.350 -0.000 0.000 0.262 310 E C -0.202 176.422 176.600 0.040 0.000 1.063 310 E CA -0.040 56.404 56.400 0.074 0.000 0.944 310 E CB 0.509 30.249 29.700 0.066 0.000 0.950 310 E HN 0.371 nan 8.360 nan 0.000 0.444 311 N N 2.619 121.319 118.700 -0.001 0.000 2.483 311 N HA -0.014 4.726 4.740 -0.000 0.000 0.264 311 N C -1.821 173.622 175.510 -0.112 0.000 1.197 311 N CA -1.200 51.809 53.050 -0.069 0.000 0.927 311 N CB 0.839 39.278 38.487 -0.081 0.000 1.065 311 N HN 0.058 nan 8.380 nan 0.000 0.461 312 P HA -0.069 nan 4.420 nan 0.000 0.222 312 P C -0.466 176.765 177.300 -0.116 0.000 1.147 312 P CA 1.010 63.857 63.100 -0.421 0.000 0.790 312 P CB 0.311 31.317 31.700 -1.157 0.000 0.780 313 L N -0.964 120.133 121.223 -0.209 0.000 2.344 313 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 313 L C 0.599 177.286 176.870 -0.304 0.000 1.035 313 L CA -0.968 53.684 54.840 -0.313 0.000 0.807 313 L CB 0.898 42.661 42.059 -0.492 0.000 1.237 313 L HN -0.202 nan 8.230 nan 0.000 0.442 314 N N -0.334 118.094 118.700 -0.453 0.000 2.399 314 N HA 0.333 5.073 4.740 -0.000 0.000 0.250 314 N C -0.655 174.605 175.510 -0.417 0.000 1.272 314 N CA -0.026 52.790 53.050 -0.391 0.000 0.928 314 N CB 0.815 39.015 38.487 -0.479 0.000 1.158 314 N HN 0.646 nan 8.380 nan 0.000 0.463 315 T N -1.496 113.011 114.554 -0.079 0.000 2.900 315 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 315 T C -1.201 173.643 174.700 0.240 0.000 1.044 315 T CA -0.867 61.277 62.100 0.074 0.000 0.995 315 T CB 1.279 70.154 68.868 0.012 0.000 1.072 315 T HN 0.253 nan 8.240 nan 0.000 0.473 316 L N 2.119 123.494 121.223 0.254 0.000 2.376 316 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 316 L C -0.796 176.115 176.870 0.068 0.000 0.987 316 L CA 0.347 55.268 54.840 0.135 0.000 0.828 316 L CB 0.854 42.929 42.059 0.026 0.000 1.249 316 L HN 0.839 nan 8.230 nan 0.000 0.409 317 D N 4.352 124.779 120.400 0.044 0.000 2.746 317 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 317 D C 1.113 177.429 176.300 0.026 0.000 1.129 317 D CA 1.536 55.551 54.000 0.026 0.000 0.691 317 D CB -1.221 39.588 40.800 0.014 0.000 1.077 317 D HN 1.287 nan 8.370 nan 0.000 0.432 318 G N -0.778 108.040 108.800 0.031 0.000 2.245 318 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 318 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 318 G C 0.343 175.253 174.900 0.018 0.000 0.985 318 G CA 0.841 45.953 45.100 0.020 0.000 0.625 318 G HN 0.484 nan 8.290 nan 0.000 0.536 319 K N 1.336 121.758 120.400 0.036 0.000 2.248 319 K HA 0.687 5.007 4.320 -0.000 0.000 0.281 319 K C 0.657 177.293 176.600 0.060 0.000 1.054 319 K CA 0.190 56.499 56.287 0.036 0.000 0.903 319 K CB 1.575 34.100 32.500 0.042 0.000 1.077 319 K HN 0.542 nan 8.250 nan 0.000 0.474 320 A N 3.220 126.030 122.820 -0.017 0.000 2.445 320 A HA 0.305 4.625 4.320 -0.000 0.000 0.242 320 A C -0.713 176.836 177.584 -0.057 0.000 1.075 320 A CA 0.113 52.085 52.037 -0.109 0.000 0.777 320 A CB -0.196 18.680 19.000 -0.206 0.000 1.013 320 A HN 0.733 nan 8.150 nan 0.000 0.493 321 Y N -1.230 118.953 120.300 -0.195 0.000 2.588 321 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 321 Y C -1.217 174.535 175.900 -0.248 0.000 1.065 321 Y CA -1.978 56.027 58.100 -0.159 0.000 1.038 321 Y CB 0.867 39.308 38.460 -0.032 0.000 1.297 321 Y HN 0.450 nan 8.280 nan 0.000 0.467 322 F N 2.289 122.372 119.950 0.221 0.000 2.394 322 F HA 0.286 4.813 4.527 -0.000 0.000 0.340 322 F C 0.054 176.067 175.800 0.355 0.000 1.105 322 F CA -0.709 57.397 58.000 0.176 0.000 1.124 322 F CB 0.623 39.752 39.000 0.216 0.000 1.145 322 F HN 0.614 nan 8.300 nan 0.000 0.505 323 Y N 3.803 124.302 120.300 0.332 0.000 2.895 323 Y HA -0.118 4.432 4.550 -0.000 0.000 0.334 323 Y C 0.949 176.994 175.900 0.243 0.000 1.261 323 Y CA -0.088 58.204 58.100 0.319 0.000 1.560 323 Y CB 0.058 38.639 38.460 0.201 0.000 1.253 323 Y HN 0.744 nan 8.280 nan 0.000 0.582 324 Q N 3.224 122.837 119.800 -0.311 0.000 2.461 324 Q HA -0.409 3.931 4.340 -0.000 0.000 0.264 324 Q C -0.112 175.837 176.000 -0.086 0.000 1.085 324 Q CA 0.789 56.401 55.803 -0.318 0.000 1.006 324 Q CB -1.568 26.874 28.738 -0.493 0.000 1.437 324 Q HN 0.894 nan 8.270 nan 0.000 0.514 325 N N -0.928 117.810 118.700 0.063 0.000 2.714 325 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 325 N C -0.273 175.274 175.510 0.062 0.000 1.014 325 N CA 1.143 54.260 53.050 0.111 0.000 0.735 325 N CB -0.922 37.591 38.487 0.044 0.000 0.924 325 N HN 0.392 nan 8.380 nan 0.000 0.540 326 L N 0.675 121.919 121.223 0.035 0.000 2.490 326 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 326 L C 0.721 177.513 176.870 -0.130 0.000 1.201 326 L CA 0.455 55.189 54.840 -0.178 0.000 0.869 326 L CB 0.639 42.464 42.059 -0.391 0.000 1.123 326 L HN 0.441 nan 8.230 nan 0.000 0.484 327 S N 3.080 118.718 115.700 -0.102 0.000 2.615 327 S HA 0.359 4.829 4.470 -0.000 0.000 0.268 327 S C 0.669 175.451 174.600 0.302 0.000 1.146 327 S CA -0.737 57.550 58.200 0.145 0.000 0.818 327 S CB -0.131 63.150 63.200 0.135 0.000 1.111 327 S HN 0.501 nan 8.310 nan 0.000 0.465 328 F N 1.159 121.174 119.950 0.108 0.000 2.171 328 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 328 F C 2.538 178.369 175.800 0.051 0.000 1.090 328 F CA 0.954 59.009 58.000 0.093 0.000 1.293 328 F CB -0.084 38.951 39.000 0.058 0.000 1.013 328 F HN 0.551 nan 8.300 nan 0.000 0.486 329 K N 0.432 120.973 120.400 0.234 0.000 2.057 329 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 329 K C 1.997 178.663 176.600 0.111 0.000 1.050 329 K CA 1.133 57.501 56.287 0.135 0.000 0.935 329 K CB -0.185 32.368 32.500 0.089 0.000 0.715 329 K HN 0.130 nan 8.250 nan 0.000 0.439 330 K N 1.184 121.639 120.400 0.092 0.000 2.057 330 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 330 K C 1.997 178.650 176.600 0.089 0.000 1.049 330 K CA 1.181 57.502 56.287 0.057 0.000 0.931 330 K CB -0.007 32.489 32.500 -0.008 0.000 0.714 330 K HN 0.055 nan 8.250 nan 0.000 0.440 331 I N 0.927 121.556 120.570 0.098 0.000 2.286 331 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 331 I C 2.161 178.461 176.117 0.306 0.000 1.104 331 I CA 0.916 62.316 61.300 0.167 0.000 1.397 331 I CB -0.132 37.924 38.000 0.094 0.000 1.072 331 I HN 0.155 nan 8.210 nan 0.000 0.417 332 L N 0.499 121.845 121.223 0.205 0.000 2.083 332 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 332 L C 2.822 179.818 176.870 0.210 0.000 1.083 332 L CA 1.193 56.158 54.840 0.209 0.000 0.752 332 L CB -0.625 41.497 42.059 0.105 0.000 0.899 332 L HN 0.247 nan 8.230 nan 0.000 0.433 333 A N -0.238 122.679 122.820 0.162 0.000 1.933 333 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 333 A C 2.142 179.802 177.584 0.127 0.000 1.175 333 A CA 1.376 53.485 52.037 0.120 0.000 0.628 333 A CB -0.760 18.299 19.000 0.097 0.000 0.814 333 A HN 0.394 nan 8.150 nan 0.000 0.444 334 F N -0.312 119.626 119.950 -0.019 0.000 2.095 334 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 334 F C 1.873 177.511 175.800 -0.270 0.000 1.104 334 F CA 1.706 59.617 58.000 -0.149 0.000 1.232 334 F CB -0.465 38.419 39.000 -0.194 0.000 0.987 334 F HN 0.215 nan 8.300 nan 0.000 0.475 335 F N 0.763 120.680 119.950 -0.054 0.000 2.186 335 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 335 F C 2.541 178.236 175.800 -0.175 0.000 1.090 335 F CA 1.783 59.666 58.000 -0.195 0.000 1.307 335 F CB -0.771 38.181 39.000 -0.079 0.000 1.019 335 F HN -0.092 nan 8.300 nan 0.000 0.489 336 K N -0.112 120.349 120.400 0.103 0.000 2.063 336 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 336 K C 1.949 178.519 176.600 -0.050 0.000 1.048 336 K CA 1.910 58.240 56.287 0.072 0.000 0.928 336 K CB -0.309 32.237 32.500 0.076 0.000 0.713 336 K HN 0.154 nan 8.250 nan 0.000 0.442 337 T N 1.482 115.960 114.554 -0.126 0.000 2.746 337 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 337 T C 1.811 176.348 174.700 -0.271 0.000 1.039 337 T CA 1.338 63.342 62.100 -0.160 0.000 1.142 337 T CB -0.109 68.668 68.868 -0.152 0.000 0.866 337 T HN 0.189 nan 8.240 nan 0.000 0.444 338 I N 0.705 120.950 120.570 -0.541 0.000 2.179 338 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 338 I C 2.183 178.103 176.117 -0.329 0.000 1.088 338 I CA 1.353 62.193 61.300 -0.768 0.000 1.357 338 I CB -0.346 36.982 38.000 -1.121 0.000 1.051 338 I HN 0.208 nan 8.210 nan 0.000 0.409 339 L N 0.060 121.160 121.223 -0.205 0.000 2.141 339 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 339 L C 2.112 178.949 176.870 -0.055 0.000 1.094 339 L CA 1.246 56.029 54.840 -0.095 0.000 0.763 339 L CB -0.416 41.612 42.059 -0.051 0.000 0.908 339 L HN 0.260 nan 8.230 nan 0.000 0.437 340 E N -0.734 119.433 120.200 -0.054 0.000 2.447 340 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 340 E C 0.287 176.869 176.600 -0.029 0.000 1.028 340 E CA -0.171 56.211 56.400 -0.030 0.000 0.876 340 E CB 0.092 29.781 29.700 -0.018 0.000 0.885 340 E HN 0.241 nan 8.360 nan 0.000 0.500 341 N N 1.451 120.131 118.700 -0.033 0.000 2.422 341 N HA 0.002 4.742 4.740 -0.000 0.000 0.266 341 N C -0.385 175.113 175.510 -0.019 0.000 1.007 341 N CA -0.053 52.992 53.050 -0.009 0.000 0.941 341 N CB 1.084 39.599 38.487 0.048 0.000 1.115 341 N HN -0.198 nan 8.380 nan 0.000 0.492 342 D N 1.488 121.858 120.400 -0.049 0.000 2.349 342 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 342 D C -0.202 176.017 176.300 -0.135 0.000 1.063 342 D CA 0.346 54.305 54.000 -0.068 0.000 0.847 342 D CB 0.123 40.889 40.800 -0.056 0.000 0.933 342 D HN 0.461 nan 8.370 nan 0.000 0.513 343 T N 1.370 115.797 114.554 -0.212 0.000 2.888 343 T HA 0.179 4.529 4.350 -0.000 0.000 0.301 343 T C 0.914 175.289 174.700 -0.541 0.000 1.001 343 T CA -0.018 61.846 62.100 -0.393 0.000 1.147 343 T CB 1.016 69.529 68.868 -0.591 0.000 0.931 343 T HN -0.020 nan 8.240 nan 0.000 0.541 344 I N 3.845 124.139 120.570 -0.459 0.000 2.337 344 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 344 I C 0.383 176.178 176.117 -0.536 0.000 1.046 344 I CA -0.234 60.769 61.300 -0.496 0.000 1.324 344 I CB 0.693 38.425 38.000 -0.445 0.000 1.409 344 I HN 0.819 nan 8.210 nan 0.000 0.494 345 Y N 4.402 124.516 120.300 -0.310 0.000 2.476 345 Y HA -0.009 4.541 4.550 -0.000 0.000 0.283 345 Y C 1.561 177.360 175.900 -0.168 0.000 1.109 345 Y CA -0.260 57.699 58.100 -0.235 0.000 1.246 345 Y CB 0.028 38.316 38.460 -0.287 0.000 1.068 345 Y HN 0.564 nan 8.280 nan 0.000 0.552 346 H N 0.012 119.124 119.070 0.070 0.000 2.757 346 H HA 0.022 4.578 4.556 -0.000 0.000 0.370 346 H C -0.707 174.619 175.328 -0.004 0.000 1.172 346 H CA -0.681 55.383 56.048 0.028 0.000 1.426 346 H CB 0.505 30.253 29.762 -0.023 0.000 1.438 346 H HN 0.053 nan 8.280 nan 0.000 0.612 347 D N 1.390 121.899 120.400 0.182 0.000 2.520 347 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 347 D C 0.197 176.581 176.300 0.141 0.000 1.160 347 D CA 0.755 54.814 54.000 0.099 0.000 0.877 347 D CB -0.006 40.822 40.800 0.047 0.000 1.150 347 D HN 0.562 nan 8.370 nan 0.000 0.494 348 N N 2.750 121.476 118.700 0.043 0.000 2.765 348 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 348 N C -2.548 172.915 175.510 -0.077 0.000 1.750 348 N CA -1.247 51.797 53.050 -0.011 0.000 0.827 348 N CB 0.593 39.023 38.487 -0.094 0.000 1.200 348 N HN 0.160 nan 8.380 nan 0.000 0.494 349 P HA 0.221 nan 4.420 nan 0.000 0.272 349 P C -0.326 176.929 177.300 -0.074 0.000 1.240 349 P CA -0.157 62.944 63.100 0.001 0.000 0.791 349 P CB 0.926 32.631 31.700 0.009 0.000 0.978 350 F N 0.000 119.950 119.950 0.001 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.004 58.000 0.007 0.000 1.383 350 F CB 0.000 39.004 39.000 0.006 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574