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 2nzw_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 DATA SEQUENCE I 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 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.452 55.300 0.253 0.000 0.988 1 M CB 0.000 32.727 32.600 0.211 0.000 1.302 2 F N 1.869 121.854 119.950 0.058 0.000 2.259 2 F HA -0.006 4.521 4.527 0.000 0.000 0.298 2 F C 1.851 177.519 175.800 -0.220 0.000 1.088 2 F CA 2.202 60.099 58.000 -0.172 0.000 1.358 2 F CB 0.128 38.838 39.000 -0.483 0.000 1.040 2 F HN 0.829 nan 8.300 nan 0.000 0.505 3 Q N 1.208 120.934 119.800 -0.124 0.000 2.096 3 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 3 Q C -0.806 175.054 176.000 -0.233 0.000 0.993 3 Q CA 2.647 58.363 55.803 -0.144 0.000 0.862 3 Q CB -1.602 27.195 28.738 0.098 0.000 0.915 3 Q HN 0.241 nan 8.270 nan 0.000 0.416 4 P HA -0.116 nan 4.420 nan 0.000 0.221 4 P C 1.242 178.377 177.300 -0.274 0.000 1.150 4 P CA 0.808 63.798 63.100 -0.183 0.000 0.800 4 P CB -0.089 31.530 31.700 -0.135 0.000 0.787 5 L N -0.382 120.597 121.223 -0.407 0.000 2.072 5 L HA -0.041 4.299 4.340 0.000 0.000 0.205 5 L C 2.246 178.869 176.870 -0.411 0.000 1.079 5 L CA 1.515 56.105 54.840 -0.418 0.000 0.752 5 L CB -1.686 40.080 42.059 -0.488 0.000 0.906 5 L HN -0.174 nan 8.230 nan 0.000 0.436 6 L N -0.229 120.532 121.223 -0.770 0.000 2.046 6 L HA -0.177 4.163 4.340 0.000 0.000 0.208 6 L C 2.026 178.822 176.870 -0.124 0.000 1.077 6 L CA 1.879 56.436 54.840 -0.471 0.000 0.747 6 L CB -1.014 40.720 42.059 -0.541 0.000 0.896 6 L HN 0.316 nan 8.230 nan 0.000 0.432 7 D N 0.092 120.403 120.400 -0.149 0.000 2.117 7 D HA -0.181 4.459 4.640 0.000 0.000 0.197 7 D C 2.194 178.477 176.300 -0.027 0.000 0.987 7 D CA 1.614 55.575 54.000 -0.064 0.000 0.829 7 D CB -0.240 40.517 40.800 -0.072 0.000 0.961 7 D HN 0.518 nan 8.370 nan 0.000 0.460 8 A N 0.234 123.022 122.820 -0.053 0.000 1.902 8 A HA -0.220 4.100 4.320 0.000 0.000 0.217 8 A C 2.192 179.926 177.584 0.251 0.000 1.181 8 A CA 1.242 53.266 52.037 -0.022 0.000 0.623 8 A CB -0.996 17.834 19.000 -0.284 0.000 0.818 8 A HN 0.314 nan 8.150 nan 0.000 0.443 9 Y N 0.595 121.059 120.300 0.273 0.000 2.145 9 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 9 Y C 2.352 178.321 175.900 0.114 0.000 1.145 9 Y CA 1.864 60.167 58.100 0.338 0.000 1.148 9 Y CB -0.441 38.100 38.460 0.136 0.000 0.981 9 Y HN 0.057 nan 8.280 nan 0.000 0.507 10 V N 0.681 120.552 119.914 -0.071 0.000 2.343 10 V HA -0.258 3.862 4.120 0.000 0.000 0.247 10 V C 2.357 178.360 176.094 -0.151 0.000 1.051 10 V CA 2.182 64.409 62.300 -0.121 0.000 1.036 10 V CB -0.546 31.288 31.823 0.019 0.000 0.654 10 V HN 0.378 nan 8.190 nan 0.000 0.451 11 E N 0.666 120.826 120.200 -0.067 0.000 2.077 11 E HA -0.169 4.181 4.350 0.000 0.000 0.193 11 E C 2.506 179.064 176.600 -0.070 0.000 0.989 11 E CA 1.684 58.055 56.400 -0.048 0.000 0.800 11 E CB -0.562 29.137 29.700 -0.001 0.000 0.746 11 E HN 0.755 nan 8.360 nan 0.000 0.452 12 S N 0.492 116.173 115.700 -0.030 0.000 2.442 12 S HA 0.008 4.478 4.470 0.000 0.000 0.236 12 S C 1.890 176.346 174.600 -0.240 0.000 1.007 12 S CA 0.906 59.115 58.200 0.016 0.000 0.965 12 S CB -0.008 63.349 63.200 0.262 0.000 0.773 12 S HN 0.207 nan 8.310 nan 0.000 0.504 13 A N 0.828 123.282 122.820 -0.610 0.000 2.275 13 A HA 0.452 4.772 4.320 0.000 0.000 0.212 13 A C 1.069 178.268 177.584 -0.642 0.000 1.201 13 A CA 0.088 51.354 52.037 -1.285 0.000 0.843 13 A CB -0.371 17.787 19.000 -1.404 0.000 0.873 13 A HN 0.449 nan 8.150 nan 0.000 0.492 14 S N 1.066 116.592 115.700 -0.290 0.000 2.481 14 S HA 0.531 5.001 4.470 0.000 0.000 0.276 14 S C -0.035 174.526 174.600 -0.065 0.000 1.247 14 S CA -0.354 57.761 58.200 -0.141 0.000 1.053 14 S CB -0.436 62.717 63.200 -0.078 0.000 0.925 14 S HN 0.552 nan 8.310 nan 0.000 0.491 15 I N 1.039 121.586 120.570 -0.039 0.000 3.074 15 I HA 0.688 4.858 4.170 0.000 0.000 0.310 15 I C -1.019 175.086 176.117 -0.019 0.000 1.153 15 I CA -1.553 59.745 61.300 -0.002 0.000 0.993 15 I CB 1.630 39.654 38.000 0.041 0.000 1.237 15 I HN 0.272 nan 8.210 nan 0.000 0.443 16 E N 2.415 122.604 120.200 -0.019 0.000 2.415 16 E HA 0.157 4.507 4.350 0.000 0.000 0.263 16 E C -0.944 175.632 176.600 -0.041 0.000 0.995 16 E CA -0.216 56.168 56.400 -0.028 0.000 0.915 16 E CB 0.072 29.756 29.700 -0.027 0.000 0.951 16 E HN 0.365 nan 8.360 nan 0.000 0.449 17 K N 1.994 122.370 120.400 -0.041 0.000 2.440 17 K HA 0.050 4.370 4.320 0.000 0.000 0.270 17 K C 0.204 176.768 176.600 -0.061 0.000 0.980 17 K CA 0.138 56.396 56.287 -0.050 0.000 0.953 17 K CB 0.396 32.872 32.500 -0.040 0.000 0.925 17 K HN 0.511 nan 8.250 nan 0.000 0.497 18 M N 2.861 122.416 119.600 -0.076 0.000 2.146 18 M HA 0.105 4.585 4.480 0.000 0.000 0.352 18 M C 0.659 176.915 176.300 -0.073 0.000 1.343 18 M CA -0.129 55.117 55.300 -0.088 0.000 1.115 18 M CB 1.091 33.618 32.600 -0.121 0.000 1.657 18 M HN 0.934 nan 8.290 nan 0.000 0.471 19 A N 3.357 126.135 122.820 -0.070 0.000 2.037 19 A HA -0.082 4.238 4.320 0.000 0.000 0.200 19 A C 0.959 178.508 177.584 -0.057 0.000 1.230 19 A CA 1.074 53.077 52.037 -0.057 0.000 0.695 19 A CB -0.915 18.052 19.000 -0.055 0.000 0.883 19 A HN 0.740 nan 8.150 nan 0.000 0.502 20 S N 0.386 116.049 115.700 -0.061 0.000 2.507 20 S HA 0.098 4.568 4.470 0.000 0.000 0.299 20 S C 0.469 175.031 174.600 -0.064 0.000 1.214 20 S CA -0.039 58.127 58.200 -0.056 0.000 1.137 20 S CB -0.382 62.784 63.200 -0.056 0.000 1.009 20 S HN 0.347 nan 8.310 nan 0.000 0.512 21 K N 3.429 123.797 120.400 -0.053 0.000 3.225 21 K HA 0.105 4.425 4.320 0.000 0.000 0.282 21 K C -0.074 176.494 176.600 -0.053 0.000 1.060 21 K CA -0.028 56.225 56.287 -0.056 0.000 1.186 21 K CB -0.063 32.409 32.500 -0.045 0.000 1.214 21 K HN 0.336 nan 8.250 nan 0.000 0.428 22 S N 1.727 117.393 115.700 -0.057 0.000 2.204 22 S HA 0.261 4.731 4.470 0.000 0.000 0.147 22 S C -2.694 171.868 174.600 -0.063 0.000 1.711 22 S CA -1.611 56.560 58.200 -0.048 0.000 1.274 22 S CB 0.350 63.529 63.200 -0.034 0.000 1.257 22 S HN 0.092 nan 8.310 nan 0.000 0.404 23 P HA 0.112 nan 4.420 nan 0.000 0.260 23 P C -2.535 174.725 177.300 -0.067 0.000 1.172 23 P CA -0.731 62.297 63.100 -0.120 0.000 0.760 23 P CB -0.305 31.309 31.700 -0.143 0.000 0.773 24 P HA 0.028 nan 4.420 nan 0.000 0.265 24 P C -2.386 174.966 177.300 0.088 0.000 1.187 24 P CA -1.072 62.039 63.100 0.019 0.000 0.766 24 P CB -0.580 31.139 31.700 0.032 0.000 0.820 25 P HA 0.123 nan 4.420 nan 0.000 0.271 25 P C -0.828 176.488 177.300 0.027 0.000 1.216 25 P CA 0.024 63.147 63.100 0.037 0.000 0.776 25 P CB 0.546 32.258 31.700 0.021 0.000 0.881 26 L N 3.219 124.417 121.223 -0.043 0.000 2.441 26 L HA 0.478 4.818 4.340 0.000 0.000 0.270 26 L C -0.831 175.940 176.870 -0.166 0.000 0.973 26 L CA -0.755 53.990 54.840 -0.158 0.000 0.842 26 L CB 1.696 43.541 42.059 -0.356 0.000 1.239 26 L HN 0.074 nan 8.230 nan 0.000 0.406 27 K N 5.909 126.208 120.400 -0.168 0.000 2.263 27 K HA 0.642 4.962 4.320 0.000 0.000 0.272 27 K C -0.985 175.470 176.600 -0.242 0.000 1.033 27 K CA 0.002 56.115 56.287 -0.290 0.000 0.884 27 K CB 1.167 33.459 32.500 -0.348 0.000 1.107 27 K HN 0.551 nan 8.250 nan 0.000 0.460 28 I N 2.472 122.908 120.570 -0.224 0.000 2.389 28 I HA 0.412 4.583 4.170 0.000 0.000 0.288 28 I C -0.148 175.937 176.117 -0.053 0.000 0.999 28 I CA -1.161 60.088 61.300 -0.086 0.000 1.129 28 I CB 1.965 39.947 38.000 -0.031 0.000 1.288 28 I HN 0.550 nan 8.210 nan 0.000 0.444 29 A N 6.776 129.606 122.820 0.015 0.000 2.331 29 A HA 0.742 5.062 4.320 0.000 0.000 0.283 29 A C -0.087 177.468 177.584 -0.048 0.000 1.142 29 A CA -0.342 51.718 52.037 0.040 0.000 0.812 29 A CB 0.765 19.812 19.000 0.078 0.000 1.074 29 A HN 0.622 nan 8.150 nan 0.000 0.497 30 V N -1.121 118.688 119.914 -0.175 0.000 3.156 30 V HA 0.909 5.029 4.120 0.000 0.000 0.311 30 V C 0.540 176.252 176.094 -0.637 0.000 1.208 30 V CA -0.807 61.193 62.300 -0.499 0.000 1.063 30 V CB 0.790 32.170 31.823 -0.738 0.000 1.098 30 V HN 1.804 nan 8.190 nan 0.000 0.452 31 A N 1.542 123.662 122.820 -1.166 0.000 2.580 31 A HA 0.150 4.470 4.320 0.000 0.000 0.244 31 A C 1.082 178.294 177.584 -0.621 0.000 1.045 31 A CA 0.409 51.848 52.037 -0.997 0.000 0.761 31 A CB -0.666 17.282 19.000 -1.755 0.000 0.962 31 A HN 0.906 nan 8.150 nan 0.000 0.512 32 N N 2.597 121.154 118.700 -0.240 0.000 2.309 32 N HA -0.147 4.593 4.740 0.000 0.000 0.182 32 N C 1.548 177.086 175.510 0.045 0.000 1.018 32 N CA 1.730 54.742 53.050 -0.064 0.000 0.876 32 N CB -0.199 38.304 38.487 0.027 0.000 0.972 32 N HN 1.018 nan 8.380 nan 0.000 0.434 33 W N 0.260 121.569 121.300 0.015 0.000 2.519 33 W HA 0.077 4.737 4.660 -0.000 0.000 0.266 33 W C -0.361 176.293 176.519 0.225 0.000 1.253 33 W CA -0.804 56.601 57.345 0.100 0.000 1.274 33 W CB -1.017 28.502 29.460 0.099 0.000 1.114 33 W HN -0.151 nan 8.180 nan 0.000 0.596 34 W N 2.950 123.961 121.300 -0.482 0.000 2.314 34 W HA 0.317 4.977 4.660 0.000 0.000 0.339 34 W C 0.922 177.380 176.519 -0.102 0.000 1.293 34 W CA 0.457 57.517 57.345 -0.475 0.000 1.288 34 W CB -0.103 29.037 29.460 -0.534 0.000 1.186 34 W HN -0.112 nan 8.180 nan 0.000 0.566 35 G N 1.977 110.877 108.800 0.167 0.000 2.753 35 G HA2 0.172 4.132 3.960 0.000 0.000 0.285 35 G HA3 0.172 4.132 3.960 0.000 0.000 0.285 35 G C 0.228 175.160 174.900 0.053 0.000 1.344 35 G CA -0.500 44.673 45.100 0.123 0.000 1.050 35 G HN 0.323 nan 8.290 nan 0.000 0.532 36 D N -0.875 119.549 120.400 0.040 0.000 2.310 36 D HA -0.081 4.559 4.640 0.000 0.000 0.212 36 D C 1.843 178.120 176.300 -0.039 0.000 0.965 36 D CA 0.798 54.804 54.000 0.010 0.000 0.879 36 D CB 0.208 41.019 40.800 0.019 0.000 0.921 36 D HN 0.656 nan 8.370 nan 0.000 0.510 37 E N 0.753 120.925 120.200 -0.047 0.000 2.028 37 E HA -0.188 4.162 4.350 0.000 0.000 0.191 37 E C 1.415 177.900 176.600 -0.192 0.000 0.988 37 E CA 0.915 57.266 56.400 -0.083 0.000 0.799 37 E CB 0.225 29.899 29.700 -0.043 0.000 0.755 37 E HN 0.046 nan 8.360 nan 0.000 0.447 38 E N 0.704 120.714 120.200 -0.315 0.000 2.110 38 E HA -0.141 4.209 4.350 0.000 0.000 0.193 38 E C 2.013 178.156 176.600 -0.761 0.000 0.988 38 E CA 1.006 56.960 56.400 -0.743 0.000 0.804 38 E CB -0.119 28.741 29.700 -1.399 0.000 0.745 38 E HN 0.379 nan 8.360 nan 0.000 0.458 39 I N 0.753 121.104 120.570 -0.364 0.000 2.179 39 I HA -0.295 3.875 4.170 0.000 0.000 0.242 39 I C 2.178 178.218 176.117 -0.128 0.000 1.088 39 I CA 1.166 62.404 61.300 -0.105 0.000 1.357 39 I CB -0.196 37.840 38.000 0.061 0.000 1.051 39 I HN 0.050 nan 8.210 nan 0.000 0.409 40 K N 0.437 120.755 120.400 -0.137 0.000 2.063 40 K HA -0.277 4.043 4.320 0.000 0.000 0.208 40 K C 2.053 178.561 176.600 -0.153 0.000 1.048 40 K CA 1.868 58.077 56.287 -0.131 0.000 0.928 40 K CB -0.227 32.219 32.500 -0.091 0.000 0.713 40 K HN 0.371 nan 8.250 nan 0.000 0.442 41 E N 0.168 120.266 120.200 -0.169 0.000 2.077 41 E HA -0.208 4.142 4.350 0.000 0.000 0.193 41 E C 1.877 178.423 176.600 -0.092 0.000 0.989 41 E CA 0.932 57.252 56.400 -0.133 0.000 0.800 41 E CB -0.128 29.466 29.700 -0.176 0.000 0.746 41 E HN 0.214 nan 8.360 nan 0.000 0.452 42 F N 1.772 121.522 119.950 -0.333 0.000 2.146 42 F HA -0.008 4.519 4.527 0.000 0.000 0.298 42 F C 1.779 177.394 175.800 -0.308 0.000 1.096 42 F CA 1.334 59.191 58.000 -0.239 0.000 1.275 42 F CB -0.063 38.838 39.000 -0.166 0.000 1.008 42 F HN -0.123 nan 8.300 nan 0.000 0.480 43 K N -0.226 119.803 120.400 -0.618 0.000 2.360 43 K HA -0.177 4.143 4.320 0.000 0.000 0.201 43 K C 1.564 177.775 176.600 -0.649 0.000 1.046 43 K CA 1.143 56.721 56.287 -1.183 0.000 0.945 43 K CB -0.410 31.616 32.500 -0.790 0.000 0.750 43 K HN 0.421 nan 8.250 nan 0.000 0.464 44 N N 1.098 119.634 118.700 -0.275 0.000 2.236 44 N HA -0.033 4.707 4.740 0.000 0.000 0.196 44 N C -0.192 175.380 175.510 0.103 0.000 1.114 44 N CA -0.160 52.883 53.050 -0.012 0.000 0.859 44 N CB 0.556 39.094 38.487 0.085 0.000 0.982 44 N HN 0.071 nan 8.380 nan 0.000 0.493 45 S N -0.564 115.119 115.700 -0.029 0.000 2.593 45 S HA 0.047 4.517 4.470 0.000 0.000 0.269 45 S C 1.440 175.871 174.600 -0.281 0.000 1.334 45 S CA -0.656 57.541 58.200 -0.005 0.000 1.015 45 S CB 1.717 64.930 63.200 0.023 0.000 0.912 45 S HN -0.047 nan 8.310 nan 0.000 0.541 46 V N 1.991 121.671 119.914 -0.390 0.000 2.407 46 V HA -0.105 4.015 4.120 0.000 0.000 0.248 46 V C 2.143 178.050 176.094 -0.311 0.000 1.055 46 V CA 2.111 64.045 62.300 -0.610 0.000 1.049 46 V CB -0.759 30.899 31.823 -0.274 0.000 0.662 46 V HN 0.863 nan 8.190 nan 0.000 0.455 47 L N -0.374 120.729 121.223 -0.200 0.000 2.046 47 L HA -0.192 4.148 4.340 0.000 0.000 0.208 47 L C 2.223 178.874 176.870 -0.364 0.000 1.077 47 L CA 2.709 57.402 54.840 -0.245 0.000 0.747 47 L CB -1.032 40.924 42.059 -0.171 0.000 0.896 47 L HN 0.553 nan 8.230 nan 0.000 0.432 48 Y N -1.147 118.828 120.300 -0.542 0.000 2.200 48 Y HA -0.299 4.251 4.550 0.000 0.000 0.290 48 Y C 2.366 178.047 175.900 -0.364 0.000 1.137 48 Y CA 1.946 59.687 58.100 -0.598 0.000 1.163 48 Y CB -0.418 37.532 38.460 -0.850 0.000 0.988 48 Y HN 0.283 nan 8.280 nan 0.000 0.518 49 F N 0.299 120.117 119.950 -0.220 0.000 2.095 49 F HA -0.306 4.221 4.527 0.000 0.000 0.298 49 F C 2.026 177.630 175.800 -0.327 0.000 1.104 49 F CA 2.000 59.873 58.000 -0.211 0.000 1.232 49 F CB -0.337 38.486 39.000 -0.294 0.000 0.987 49 F HN 0.023 nan 8.300 nan 0.000 0.475 50 I N 0.133 120.403 120.570 -0.499 0.000 2.179 50 I HA -0.335 3.836 4.170 0.000 0.000 0.242 50 I C 2.253 178.076 176.117 -0.490 0.000 1.088 50 I CA 1.303 62.191 61.300 -0.686 0.000 1.357 50 I CB -0.519 37.029 38.000 -0.753 0.000 1.051 50 I HN 0.194 nan 8.210 nan 0.000 0.409 51 L N 0.367 121.307 121.223 -0.472 0.000 2.093 51 L HA -0.175 4.165 4.340 0.000 0.000 0.208 51 L C 2.712 179.402 176.870 -0.300 0.000 1.085 51 L CA 1.494 56.117 54.840 -0.362 0.000 0.755 51 L CB -0.681 41.048 42.059 -0.550 0.000 0.904 51 L HN 0.359 nan 8.230 nan 0.000 0.435 52 S N -1.048 114.370 115.700 -0.471 0.000 2.500 52 S HA -0.168 4.302 4.470 0.000 0.000 0.239 52 S C 1.757 176.163 174.600 -0.324 0.000 0.989 52 S CA 0.634 58.589 58.200 -0.408 0.000 0.951 52 S CB -0.224 62.735 63.200 -0.402 0.000 0.759 52 S HN 0.417 nan 8.310 nan 0.000 0.523 53 Q N 0.370 119.949 119.800 -0.369 0.000 2.435 53 Q HA 0.222 4.562 4.340 0.000 0.000 0.207 53 Q C 1.238 177.071 176.000 -0.278 0.000 0.956 53 Q CA 0.538 56.149 55.803 -0.319 0.000 0.917 53 Q CB -0.021 28.526 28.738 -0.319 0.000 0.997 53 Q HN 0.520 nan 8.270 nan 0.000 0.497 54 R N -1.408 118.898 120.500 -0.323 0.000 2.544 54 R HA 0.233 4.573 4.340 0.000 0.000 0.303 54 R C -0.420 175.424 176.300 -0.760 0.000 0.939 54 R CA 0.068 55.853 56.100 -0.526 0.000 1.102 54 R CB 0.986 30.890 30.300 -0.659 0.000 1.440 54 R HN 0.110 nan 8.270 nan 0.000 0.532 55 Y N -0.774 119.398 120.300 -0.213 0.000 2.562 55 Y HA 0.338 4.888 4.550 0.000 0.000 0.345 55 Y C -0.008 175.770 175.900 -0.204 0.000 1.045 55 Y CA -0.856 57.128 58.100 -0.193 0.000 1.028 55 Y CB 1.831 40.160 38.460 -0.217 0.000 1.297 55 Y HN -0.326 nan 8.280 nan 0.000 0.463 56 T N 3.957 118.522 114.554 0.019 0.000 2.762 56 T HA 0.479 4.829 4.350 0.000 0.000 0.303 56 T C -0.134 174.536 174.700 -0.050 0.000 0.977 56 T CA -0.323 61.757 62.100 -0.035 0.000 0.961 56 T CB -0.593 68.265 68.868 -0.017 0.000 0.944 56 T HN 0.293 nan 8.240 nan 0.000 0.481 57 I N 3.171 123.666 120.570 -0.124 0.000 2.395 57 I HA 0.286 4.456 4.170 0.000 0.000 0.289 57 I C 0.673 176.768 176.117 -0.036 0.000 1.023 57 I CA -0.258 60.950 61.300 -0.154 0.000 1.350 57 I CB 1.002 38.771 38.000 -0.384 0.000 1.409 57 I HN 0.415 nan 8.210 nan 0.000 0.507 58 T N 7.005 121.536 114.554 -0.038 0.000 2.841 58 T HA 0.564 4.914 4.350 0.000 0.000 0.283 58 T C -0.268 174.420 174.700 -0.020 0.000 1.000 58 T CA -0.569 61.539 62.100 0.013 0.000 0.977 58 T CB 1.291 70.162 68.868 0.006 0.000 0.979 58 T HN 0.270 nan 8.240 nan 0.000 0.446 59 L N 3.642 124.926 121.223 0.100 0.000 2.322 59 L HA 0.564 4.904 4.340 0.000 0.000 0.279 59 L C -0.298 176.700 176.870 0.213 0.000 1.036 59 L CA -0.991 53.924 54.840 0.125 0.000 0.807 59 L CB 0.857 43.057 42.059 0.235 0.000 1.226 59 L HN 0.555 nan 8.230 nan 0.000 0.433 60 H N 1.733 120.835 119.070 0.053 0.000 2.538 60 H HA 0.371 4.927 4.556 0.000 0.000 0.353 60 H C -0.500 174.821 175.328 -0.013 0.000 1.109 60 H CA -0.650 55.413 56.048 0.025 0.000 1.192 60 H CB 2.324 32.099 29.762 0.021 0.000 1.555 60 H HN 0.545 nan 8.280 nan 0.000 0.518 61 Q N 0.744 120.600 119.800 0.092 0.000 2.140 61 Q HA 0.097 4.437 4.340 0.000 0.000 0.227 61 Q C 0.053 176.048 176.000 -0.009 0.000 0.798 61 Q CA -0.208 55.602 55.803 0.013 0.000 0.987 61 Q CB 1.203 29.949 28.738 0.013 0.000 1.161 61 Q HN 0.365 nan 8.270 nan 0.000 0.480 62 N N 2.320 121.001 118.700 -0.032 0.000 2.458 62 N HA 0.065 4.805 4.740 0.000 0.000 0.270 62 N C -1.740 173.729 175.510 -0.068 0.000 1.102 62 N CA -1.366 51.646 53.050 -0.063 0.000 0.967 62 N CB 1.339 39.760 38.487 -0.110 0.000 1.078 62 N HN -0.001 nan 8.380 nan 0.000 0.471 63 P HA -0.005 nan 4.420 nan 0.000 0.233 63 P C -0.403 176.835 177.300 -0.104 0.000 1.167 63 P CA 0.829 63.893 63.100 -0.059 0.000 0.770 63 P CB 0.261 31.937 31.700 -0.040 0.000 0.837 64 N N 0.216 118.837 118.700 -0.132 0.000 2.451 64 N HA 0.129 4.869 4.740 0.000 0.000 0.264 64 N C -0.187 175.161 175.510 -0.269 0.000 1.167 64 N CA -0.149 52.785 53.050 -0.193 0.000 0.898 64 N CB 0.298 38.692 38.487 -0.154 0.000 1.176 64 N HN 0.232 nan 8.380 nan 0.000 0.507 65 E N 0.078 120.124 120.200 -0.256 0.000 2.288 65 E HA 0.298 4.648 4.350 0.000 0.000 0.268 65 E C -0.861 175.632 176.600 -0.177 0.000 0.885 65 E CA -0.776 55.460 56.400 -0.273 0.000 0.767 65 E CB 1.770 31.267 29.700 -0.337 0.000 1.220 65 E HN 0.056 nan 8.360 nan 0.000 0.427 66 F N 0.863 120.844 119.950 0.051 0.000 2.389 66 F HA 0.297 4.824 4.527 0.000 0.000 0.337 66 F C 0.808 176.732 175.800 0.208 0.000 1.112 66 F CA 0.163 58.224 58.000 0.102 0.000 1.192 66 F CB 1.210 40.255 39.000 0.075 0.000 1.185 66 F HN 0.199 nan 8.300 nan 0.000 0.552 67 S N 0.365 116.275 115.700 0.350 0.000 2.618 67 S HA 0.203 4.673 4.470 0.000 0.000 0.277 67 S C -0.053 174.626 174.600 0.133 0.000 1.138 67 S CA -0.829 57.501 58.200 0.217 0.000 0.844 67 S CB 1.845 65.145 63.200 0.167 0.000 1.127 67 S HN 0.587 nan 8.310 nan 0.000 0.474 68 D N 0.557 120.986 120.400 0.049 0.000 2.234 68 D HA 0.167 4.807 4.640 0.000 0.000 0.205 68 D C 0.079 176.414 176.300 0.059 0.000 0.962 68 D CA 1.100 55.120 54.000 0.033 0.000 0.855 68 D CB 0.293 41.075 40.800 -0.029 0.000 0.951 68 D HN 0.253 nan 8.370 nan 0.000 0.500 69 L N 0.150 121.414 121.223 0.069 0.000 2.434 69 L HA 0.403 4.743 4.340 0.000 0.000 0.260 69 L C -1.032 175.932 176.870 0.157 0.000 0.983 69 L CA -0.904 54.018 54.840 0.136 0.000 0.820 69 L CB 3.248 45.398 42.059 0.151 0.000 1.361 69 L HN -0.392 nan 8.230 nan 0.000 0.410 70 V N 2.002 122.042 119.914 0.210 0.000 2.378 70 V HA 0.421 4.541 4.120 0.000 0.000 0.288 70 V C -0.980 175.293 176.094 0.298 0.000 1.016 70 V CA -0.415 61.998 62.300 0.187 0.000 0.840 70 V CB 1.610 33.510 31.823 0.128 0.000 0.994 70 V HN 0.481 nan 8.190 nan 0.000 0.431 71 F N 4.148 124.135 119.950 0.061 0.000 2.482 71 F HA 0.924 5.451 4.527 0.000 0.000 0.331 71 F C 0.494 176.279 175.800 -0.024 0.000 1.115 71 F CA 0.874 58.919 58.000 0.074 0.000 0.955 71 F CB 1.773 40.802 39.000 0.047 0.000 1.136 71 F HN 0.810 nan 8.300 nan 0.000 0.452 72 G N 4.319 112.725 108.800 -0.656 0.000 2.247 72 G HA2 0.054 4.014 3.960 0.000 0.000 0.229 72 G HA3 0.054 4.014 3.960 0.000 0.000 0.229 72 G C -1.776 172.885 174.900 -0.398 0.000 1.345 72 G CA -0.614 44.157 45.100 -0.548 0.000 1.100 72 G HN 0.867 nan 8.290 nan 0.000 0.473 73 N N 1.672 120.254 118.700 -0.197 0.000 2.732 73 N HA 0.411 5.151 4.740 0.000 0.000 0.230 73 N C -2.634 172.937 175.510 0.102 0.000 1.487 73 N CA -0.590 52.419 53.050 -0.068 0.000 0.765 73 N CB 1.391 39.696 38.487 -0.304 0.000 1.384 73 N HN 0.545 nan 8.380 nan 0.000 0.530 74 P HA 0.193 nan 4.420 nan 0.000 0.271 74 P C -0.316 177.069 177.300 0.142 0.000 1.218 74 P CA -0.163 63.022 63.100 0.141 0.000 0.780 74 P CB 1.586 33.346 31.700 0.098 0.000 0.901 75 L N 0.946 122.241 121.223 0.121 0.000 2.341 75 L HA 0.588 4.928 4.340 0.000 0.000 0.267 75 L C 1.678 178.584 176.870 0.061 0.000 1.022 75 L CA -0.165 54.726 54.840 0.085 0.000 0.844 75 L CB 0.376 42.473 42.059 0.065 0.000 1.436 75 L HN 0.720 nan 8.230 nan 0.000 0.483 76 G N -0.018 108.806 108.800 0.040 0.000 2.629 76 G HA2 -0.367 3.593 3.960 0.000 0.000 0.335 76 G HA3 -0.367 3.593 3.960 0.000 0.000 0.335 76 G C 0.997 175.919 174.900 0.036 0.000 1.347 76 G CA 0.632 45.750 45.100 0.030 0.000 0.979 76 G HN 0.616 nan 8.290 nan 0.000 0.534 77 S N 0.407 116.128 115.700 0.036 0.000 2.359 77 S HA -0.101 4.369 4.470 0.000 0.000 0.223 77 S C 2.923 177.554 174.600 0.051 0.000 1.039 77 S CA 2.691 60.917 58.200 0.043 0.000 1.042 77 S CB -0.892 62.333 63.200 0.042 0.000 0.915 77 S HN 1.663 nan 8.310 nan 0.000 0.439 78 A N 1.433 124.288 122.820 0.059 0.000 1.997 78 A HA -0.250 4.070 4.320 0.000 0.000 0.221 78 A C 2.059 179.674 177.584 0.051 0.000 1.172 78 A CA 2.137 54.214 52.037 0.065 0.000 0.645 78 A CB -0.614 18.446 19.000 0.100 0.000 0.813 78 A HN 0.521 nan 8.150 nan 0.000 0.454 79 R N -0.377 120.152 120.500 0.048 0.000 2.119 79 R HA -0.047 4.293 4.340 0.000 0.000 0.222 79 R C 2.021 178.310 176.300 -0.018 0.000 1.088 79 R CA 1.404 57.521 56.100 0.028 0.000 0.984 79 R CB -0.188 30.140 30.300 0.048 0.000 0.884 79 R HN 0.523 nan 8.270 nan 0.000 0.447 80 K N 0.479 120.879 120.400 0.002 0.000 2.025 80 K HA -0.096 4.224 4.320 0.000 0.000 0.207 80 K C 2.079 178.700 176.600 0.034 0.000 1.049 80 K CA 1.720 57.998 56.287 -0.016 0.000 0.933 80 K CB -0.213 32.311 32.500 0.040 0.000 0.714 80 K HN 0.212 nan 8.250 nan 0.000 0.438 81 I N 1.540 122.168 120.570 0.096 0.000 2.248 81 I HA -0.314 3.856 4.170 0.000 0.000 0.248 81 I C 2.451 178.611 176.117 0.072 0.000 1.107 81 I CA 0.772 62.155 61.300 0.138 0.000 1.373 81 I CB -0.454 37.589 38.000 0.072 0.000 1.055 81 I HN 0.140 nan 8.210 nan 0.000 0.418 82 L N 1.423 122.637 121.223 -0.015 0.000 1.990 82 L HA -0.262 4.078 4.340 0.000 0.000 0.213 82 L C 2.766 179.533 176.870 -0.172 0.000 1.072 82 L CA 2.526 57.309 54.840 -0.095 0.000 0.755 82 L CB -0.975 40.992 42.059 -0.152 0.000 0.889 82 L HN 0.389 nan 8.230 nan 0.000 0.432 83 S N -2.043 113.522 115.700 -0.225 0.000 2.440 83 S HA -0.251 4.219 4.470 0.000 0.000 0.238 83 S C 1.884 176.320 174.600 -0.273 0.000 1.010 83 S CA 1.488 59.496 58.200 -0.320 0.000 0.972 83 S CB -1.101 61.886 63.200 -0.354 0.000 0.774 83 S HN 0.682 nan 8.310 nan 0.000 0.501 84 Y N 1.425 121.665 120.300 -0.101 0.000 2.510 84 Y HA 0.213 4.763 4.550 0.000 0.000 0.273 84 Y C 2.779 178.654 175.900 -0.042 0.000 1.119 84 Y CA 0.110 58.179 58.100 -0.052 0.000 1.286 84 Y CB 0.007 38.447 38.460 -0.033 0.000 1.061 84 Y HN 0.314 nan 8.280 nan 0.000 0.542 85 Q N 0.183 120.034 119.800 0.084 0.000 2.167 85 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 85 Q C 0.719 176.752 176.000 0.056 0.000 0.970 85 Q CA 0.914 56.750 55.803 0.055 0.000 0.855 85 Q CB -0.140 28.608 28.738 0.017 0.000 0.911 85 Q HN 0.373 nan 8.270 nan 0.000 0.438 86 N N 0.359 119.026 118.700 -0.055 0.000 2.708 86 N HA -0.207 4.533 4.740 0.000 0.000 0.251 86 N C -1.027 174.586 175.510 0.173 0.000 1.017 86 N CA 0.492 53.539 53.050 -0.005 0.000 0.742 86 N CB -0.469 38.110 38.487 0.154 0.000 0.943 86 N HN 0.313 nan 8.380 nan 0.000 0.539 87 A N 0.488 123.364 122.820 0.093 0.000 2.352 87 A HA 0.488 4.808 4.320 0.000 0.000 0.299 87 A C 0.270 178.003 177.584 0.249 0.000 1.160 87 A CA -0.594 51.552 52.037 0.180 0.000 0.933 87 A CB 0.687 19.769 19.000 0.138 0.000 1.387 87 A HN 0.312 nan 8.150 nan 0.000 0.487 88 K N 1.017 121.554 120.400 0.228 0.000 2.228 88 K HA 0.176 4.496 4.320 0.000 0.000 0.284 88 K C -0.546 176.232 176.600 0.297 0.000 1.088 88 K CA 0.096 56.550 56.287 0.278 0.000 0.941 88 K CB -0.075 32.558 32.500 0.222 0.000 1.158 88 K HN 0.532 nan 8.250 nan 0.000 0.438 89 R N 2.403 123.101 120.500 0.331 0.000 2.254 89 R HA 0.283 4.624 4.340 0.000 0.000 0.318 89 R C -0.754 175.893 176.300 0.578 0.000 1.031 89 R CA -0.758 55.556 56.100 0.357 0.000 0.905 89 R CB 1.430 31.788 30.300 0.095 0.000 1.050 89 R HN 0.173 nan 8.270 nan 0.000 0.456 90 V N 4.714 124.983 119.914 0.592 0.000 2.378 90 V HA 0.234 4.354 4.120 0.000 0.000 0.288 90 V C -0.517 175.738 176.094 0.268 0.000 1.016 90 V CA -0.846 61.773 62.300 0.532 0.000 0.840 90 V CB 1.069 33.235 31.823 0.572 0.000 0.994 90 V HN 0.582 nan 8.190 nan 0.000 0.431 91 F N 6.152 125.988 119.950 -0.190 0.000 2.412 91 F HA 0.615 5.142 4.527 0.000 0.000 0.348 91 F C -0.757 174.834 175.800 -0.349 0.000 1.102 91 F CA -0.201 57.308 58.000 -0.818 0.000 1.196 91 F CB 0.524 38.854 39.000 -1.116 0.000 1.144 91 F HN 0.553 nan 8.300 nan 0.000 0.541 92 Y N 5.019 124.611 120.300 -1.179 0.000 2.348 92 Y HA 0.413 4.963 4.550 0.000 0.000 0.321 92 Y C -1.173 174.221 175.900 -0.844 0.000 1.163 92 Y CA -0.446 57.145 58.100 -0.848 0.000 1.070 92 Y CB 1.267 39.270 38.460 -0.761 0.000 1.250 92 Y HN 0.807 nan 8.280 nan 0.000 0.425 93 T N 2.539 116.277 114.554 -1.360 0.000 2.868 93 T HA 0.484 4.834 4.350 0.000 0.000 0.306 93 T C 0.459 174.848 174.700 -0.518 0.000 1.224 93 T CA -0.050 61.640 62.100 -0.683 0.000 1.012 93 T CB 1.328 69.902 68.868 -0.490 0.000 1.221 93 T HN 0.890 nan 8.240 nan 0.000 0.499 94 G N 1.450 110.195 108.800 -0.090 0.000 3.042 94 G HA2 0.206 4.166 3.960 0.000 0.000 0.212 94 G HA3 0.206 4.166 3.960 0.000 0.000 0.212 94 G C 0.338 175.341 174.900 0.172 0.000 1.166 94 G CA -0.046 45.107 45.100 0.089 0.000 0.767 94 G HN 0.613 nan 8.290 nan 0.000 0.546 95 E N 0.516 120.764 120.200 0.080 0.000 2.345 95 E HA 0.061 4.411 4.350 0.000 0.000 0.259 95 E C -0.443 176.081 176.600 -0.126 0.000 1.117 95 E CA -0.621 55.799 56.400 0.035 0.000 0.913 95 E CB 0.771 30.483 29.700 0.020 0.000 1.057 95 E HN 0.078 nan 8.360 nan 0.000 0.432 96 N N 1.973 120.362 118.700 -0.518 0.000 2.968 96 N HA -0.039 4.701 4.740 0.000 0.000 0.271 96 N C -1.035 174.343 175.510 -0.220 0.000 1.174 96 N CA 0.214 52.655 53.050 -1.015 0.000 1.096 96 N CB -0.090 37.530 38.487 -1.445 0.000 1.403 96 N HN 0.394 nan 8.380 nan 0.000 0.522 97 E N 0.917 121.225 120.200 0.182 0.000 2.263 97 E HA 0.308 4.658 4.350 0.000 0.000 0.268 97 E C -1.054 175.730 176.600 0.307 0.000 0.884 97 E CA -0.605 55.937 56.400 0.236 0.000 0.766 97 E CB 0.982 30.798 29.700 0.194 0.000 1.196 97 E HN 0.236 nan 8.360 nan 0.000 0.416 98 S N 4.303 120.061 115.700 0.097 0.000 2.580 98 S HA 0.344 4.814 4.470 0.000 0.000 0.274 98 S C -2.298 172.027 174.600 -0.457 0.000 1.329 98 S CA -0.992 57.115 58.200 -0.154 0.000 1.036 98 S CB 0.738 63.853 63.200 -0.141 0.000 0.919 98 S HN 0.466 nan 8.310 nan 0.000 0.515 99 P HA 0.179 nan 4.420 nan 0.000 0.272 99 P C -0.810 175.905 177.300 -0.975 0.000 1.223 99 P CA -0.471 61.666 63.100 -1.604 0.000 0.784 99 P CB 0.273 30.976 31.700 -1.662 0.000 0.923 100 N N 1.028 119.256 118.700 -0.786 0.000 2.527 100 N HA 0.196 4.936 4.740 0.000 0.000 0.236 100 N C 0.013 175.399 175.510 -0.206 0.000 0.999 100 N CA -0.369 52.509 53.050 -0.287 0.000 0.935 100 N CB -0.108 38.349 38.487 -0.050 0.000 1.132 100 N HN 0.175 nan 8.380 nan 0.000 0.511 101 F N 1.710 121.677 119.950 0.029 0.000 2.699 101 F HA 0.042 4.569 4.527 0.000 0.000 0.298 101 F C 1.852 177.700 175.800 0.081 0.000 1.154 101 F CA 0.175 58.228 58.000 0.088 0.000 1.457 101 F CB -0.007 39.091 39.000 0.163 0.000 1.106 101 F HN 0.579 nan 8.300 nan 0.000 0.585 102 N N 0.190 118.993 118.700 0.172 0.000 2.250 102 N HA -0.038 4.702 4.740 0.000 0.000 0.181 102 N C 1.899 177.446 175.510 0.062 0.000 1.017 102 N CA 1.086 54.200 53.050 0.107 0.000 0.866 102 N CB -0.242 38.279 38.487 0.056 0.000 0.985 102 N HN 0.322 nan 8.380 nan 0.000 0.429 103 L N -0.912 120.319 121.223 0.014 0.000 2.307 103 L HA 0.182 4.522 4.340 0.000 0.000 0.211 103 L C -0.056 176.600 176.870 -0.356 0.000 1.099 103 L CA 0.414 55.142 54.840 -0.187 0.000 0.816 103 L CB -0.054 41.852 42.059 -0.254 0.000 0.952 103 L HN -0.071 nan 8.230 nan 0.000 0.455 104 F N -0.109 119.856 119.950 0.024 0.000 2.458 104 F HA 0.222 4.749 4.527 0.000 0.000 0.336 104 F C 1.207 177.077 175.800 0.117 0.000 1.114 104 F CA -0.788 57.258 58.000 0.075 0.000 0.987 104 F CB 1.188 40.214 39.000 0.043 0.000 1.130 104 F HN -0.117 nan 8.300 nan 0.000 0.458 105 D N 1.749 122.333 120.400 0.306 0.000 2.117 105 D HA -0.156 4.484 4.640 0.000 0.000 0.198 105 D C -0.219 175.899 176.300 -0.304 0.000 0.982 105 D CA 1.903 55.931 54.000 0.047 0.000 0.828 105 D CB 0.142 41.000 40.800 0.097 0.000 0.967 105 D HN 0.350 nan 8.370 nan 0.000 0.464 106 Y N -0.847 119.652 120.300 0.331 0.000 2.605 106 Y HA 0.557 5.107 4.550 0.000 0.000 0.343 106 Y C -0.210 175.919 175.900 0.382 0.000 1.036 106 Y CA -1.101 57.186 58.100 0.312 0.000 1.065 106 Y CB 2.263 40.812 38.460 0.149 0.000 1.288 106 Y HN -0.184 nan 8.280 nan 0.000 0.481 107 A N 1.567 124.772 122.820 0.642 0.000 2.574 107 A HA 0.823 5.143 4.320 0.000 0.000 0.297 107 A C -1.830 175.980 177.584 0.377 0.000 1.062 107 A CA -0.553 51.774 52.037 0.483 0.000 0.686 107 A CB 1.127 20.314 19.000 0.311 0.000 1.285 107 A HN 0.657 nan 8.150 nan 0.000 0.403 108 I N 1.340 122.085 120.570 0.292 0.000 2.465 108 I HA 0.697 4.867 4.170 0.000 0.000 0.291 108 I C 0.675 176.866 176.117 0.124 0.000 1.014 108 I CA -0.033 61.306 61.300 0.065 0.000 1.093 108 I CB 2.349 40.537 38.000 0.313 0.000 1.267 108 I HN 0.952 nan 8.210 nan 0.000 0.431 109 G N 3.735 112.549 108.800 0.024 0.000 2.664 109 G HA2 0.298 4.258 3.960 0.000 0.000 0.303 109 G HA3 0.298 4.258 3.960 0.000 0.000 0.303 109 G C -0.528 174.488 174.900 0.193 0.000 1.243 109 G CA -0.406 44.799 45.100 0.174 0.000 0.826 109 G HN 0.507 nan 8.290 nan 0.000 0.498 110 F N -0.745 119.386 119.950 0.302 0.000 2.720 110 F HA 0.454 4.981 4.527 0.000 0.000 0.301 110 F C 0.140 176.134 175.800 0.323 0.000 1.103 110 F CA -0.666 57.507 58.000 0.289 0.000 1.291 110 F CB 0.109 39.311 39.000 0.337 0.000 1.086 110 F HN 0.071 nan 8.300 nan 0.000 0.592 111 D N 2.893 122.893 120.400 -0.666 0.000 2.423 111 D HA -0.031 4.609 4.640 0.000 0.000 0.238 111 D C -0.079 176.238 176.300 0.028 0.000 1.142 111 D CA 0.413 54.185 54.000 -0.380 0.000 0.884 111 D CB 0.728 41.187 40.800 -0.569 0.000 1.199 111 D HN 0.468 nan 8.370 nan 0.000 0.438 112 E N 1.810 122.069 120.200 0.097 0.000 1.892 112 E HA 0.216 4.566 4.350 0.000 0.000 0.271 112 E C -0.207 176.409 176.600 0.026 0.000 1.146 112 E CA -0.100 56.390 56.400 0.150 0.000 1.096 112 E CB 0.402 30.224 29.700 0.203 0.000 1.155 112 E HN 0.271 nan 8.360 nan 0.000 0.458 113 L N 0.877 122.081 121.223 -0.030 0.000 2.393 113 L HA 0.587 4.927 4.340 0.000 0.000 0.260 113 L C -1.701 175.150 176.870 -0.032 0.000 1.002 113 L CA -0.880 53.866 54.840 -0.158 0.000 0.818 113 L CB 2.546 44.353 42.059 -0.420 0.000 1.369 113 L HN 0.034 nan 8.230 nan 0.000 0.412 114 D N 2.526 122.895 120.400 -0.051 0.000 2.549 114 D HA 0.294 4.934 4.640 0.000 0.000 0.251 114 D C -1.330 174.987 176.300 0.029 0.000 1.153 114 D CA -0.138 53.896 54.000 0.056 0.000 0.861 114 D CB 1.450 42.267 40.800 0.029 0.000 1.207 114 D HN 0.436 nan 8.370 nan 0.000 0.543 115 F N 5.067 124.981 119.950 -0.061 0.000 2.818 115 F HA 0.316 4.843 4.527 0.000 0.000 0.369 115 F C 0.536 176.279 175.800 -0.095 0.000 1.327 115 F CA -0.681 57.205 58.000 -0.190 0.000 1.211 115 F CB -1.038 37.701 39.000 -0.436 0.000 1.036 115 F HN 0.349 nan 8.300 nan 0.000 0.510 116 N N 1.038 119.851 118.700 0.188 0.000 1.188 116 N HA -0.313 4.427 4.740 0.000 0.000 0.128 116 N C 0.886 176.475 175.510 0.131 0.000 0.759 116 N CA 1.865 54.982 53.050 0.111 0.000 0.905 116 N CB -1.084 37.437 38.487 0.057 0.000 1.156 116 N HN 0.410 nan 8.380 nan 0.000 0.553 117 D N 1.370 121.811 120.400 0.069 0.000 2.363 117 D HA -0.046 4.594 4.640 0.000 0.000 0.220 117 D C 1.312 177.741 176.300 0.215 0.000 0.994 117 D CA 0.912 54.994 54.000 0.137 0.000 0.890 117 D CB -0.325 40.534 40.800 0.099 0.000 0.906 117 D HN 0.462 nan 8.370 nan 0.000 0.530 118 R N -1.276 119.219 120.500 -0.008 0.000 2.297 118 R HA 0.083 4.423 4.340 0.000 0.000 0.197 118 R C -0.257 176.350 176.300 0.511 0.000 0.943 118 R CA 0.127 56.205 56.100 -0.037 0.000 1.038 118 R CB 0.134 29.911 30.300 -0.871 0.000 0.957 118 R HN 0.207 nan 8.270 nan 0.000 0.484 119 Y N 0.343 120.890 120.300 0.412 0.000 2.457 119 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 119 Y C -1.733 174.167 175.900 -0.000 0.000 0.994 119 Y CA -1.844 56.462 58.100 0.344 0.000 1.031 119 Y CB 1.613 40.246 38.460 0.288 0.000 1.246 119 Y HN -0.153 nan 8.280 nan 0.000 0.449 120 L N 6.275 126.718 121.223 -1.300 0.000 2.409 120 L HA 0.625 4.965 4.340 0.000 0.000 0.272 120 L C -1.262 174.855 176.870 -1.256 0.000 0.980 120 L CA -0.712 53.310 54.840 -1.364 0.000 0.826 120 L CB 1.736 42.609 42.059 -1.977 0.000 1.268 120 L HN 0.749 nan 8.230 nan 0.000 0.407 121 R N 5.598 125.658 120.500 -0.732 0.000 2.216 121 R HA 0.524 4.864 4.340 0.000 0.000 0.332 121 R C -0.982 175.178 176.300 -0.234 0.000 1.056 121 R CA -0.187 55.715 56.100 -0.329 0.000 0.901 121 R CB 0.536 30.834 30.300 -0.003 0.000 1.039 121 R HN 0.872 nan 8.270 nan 0.000 0.456 122 M N 7.665 127.181 119.600 -0.141 0.000 1.960 122 M HA 0.378 4.858 4.480 0.000 0.000 0.271 122 M C -2.486 173.811 176.300 -0.005 0.000 0.862 122 M CA -2.121 53.116 55.300 -0.104 0.000 0.854 122 M CB 1.632 34.218 32.600 -0.024 0.000 1.575 122 M HN 0.417 nan 8.290 nan 0.000 0.375 123 P HA 0.064 nan 4.420 nan 0.000 0.268 123 P C 0.591 177.840 177.300 -0.085 0.000 1.208 123 P CA -0.169 62.862 63.100 -0.116 0.000 0.777 123 P CB 0.737 32.194 31.700 -0.405 0.000 0.875 124 L N 1.038 122.297 121.223 0.061 0.000 2.191 124 L HA -0.215 4.125 4.340 0.000 0.000 0.212 124 L C 2.248 179.225 176.870 0.178 0.000 1.103 124 L CA 1.384 56.311 54.840 0.145 0.000 0.769 124 L CB -0.930 41.201 42.059 0.119 0.000 0.908 124 L HN 0.530 nan 8.230 nan 0.000 0.438 125 Y N -2.622 117.811 120.300 0.222 0.000 2.333 125 Y HA -0.293 4.257 4.550 0.000 0.000 0.290 125 Y C 2.339 178.394 175.900 0.259 0.000 1.144 125 Y CA 0.846 59.091 58.100 0.242 0.000 1.228 125 Y CB -1.304 37.369 38.460 0.356 0.000 0.985 125 Y HN 0.053 nan 8.280 nan 0.000 0.542 126 Y N 1.597 121.898 120.300 0.001 0.000 2.220 126 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 126 Y C 2.230 178.192 175.900 0.102 0.000 1.129 126 Y CA 1.657 59.793 58.100 0.059 0.000 1.161 126 Y CB -0.632 37.782 38.460 -0.077 0.000 0.997 126 Y HN 0.337 nan 8.280 nan 0.000 0.522 127 D N -0.474 120.045 120.400 0.199 0.000 2.144 127 D HA -0.184 4.456 4.640 0.000 0.000 0.200 127 D C 2.216 178.617 176.300 0.167 0.000 0.978 127 D CA 1.021 55.120 54.000 0.165 0.000 0.833 127 D CB -0.067 40.881 40.800 0.247 0.000 0.961 127 D HN 0.067 nan 8.370 nan 0.000 0.470 128 R N -0.026 120.573 120.500 0.164 0.000 2.092 128 R HA 0.049 4.389 4.340 0.000 0.000 0.231 128 R C 2.288 178.554 176.300 -0.057 0.000 1.119 128 R CA 0.993 57.165 56.100 0.121 0.000 0.970 128 R CB -0.720 29.644 30.300 0.106 0.000 0.864 128 R HN 0.281 nan 8.270 nan 0.000 0.440 129 L N -0.631 120.493 121.223 -0.166 0.000 2.042 129 L HA -0.214 4.126 4.340 0.000 0.000 0.210 129 L C 2.394 178.772 176.870 -0.819 0.000 1.076 129 L CA 1.879 56.429 54.840 -0.484 0.000 0.749 129 L CB -0.638 40.989 42.059 -0.720 0.000 0.893 129 L HN 0.401 nan 8.230 nan 0.000 0.432 130 H N -0.734 117.834 119.070 -0.836 0.000 2.319 130 H HA -0.215 4.341 4.556 0.000 0.000 0.299 130 H C 2.286 177.325 175.328 -0.482 0.000 1.092 130 H CA 2.053 57.764 56.048 -0.561 0.000 1.302 130 H CB -0.045 29.549 29.762 -0.279 0.000 1.373 130 H HN 0.338 nan 8.280 nan 0.000 0.497 131 H N 0.113 118.938 119.070 -0.409 0.000 2.395 131 H HA -0.036 4.520 4.556 0.000 0.000 0.299 131 H C 2.011 177.098 175.328 -0.401 0.000 1.070 131 H CA 1.165 56.967 56.048 -0.410 0.000 1.356 131 H CB 0.275 29.901 29.762 -0.226 0.000 1.401 131 H HN 0.294 nan 8.280 nan 0.000 0.524 132 K N 0.981 121.182 120.400 -0.332 0.000 2.057 132 K HA 0.006 4.326 4.320 0.000 0.000 0.206 132 K C 2.324 178.781 176.600 -0.239 0.000 1.050 132 K CA 0.906 56.928 56.287 -0.442 0.000 0.935 132 K CB -0.486 31.677 32.500 -0.561 0.000 0.715 132 K HN 0.201 nan 8.250 nan 0.000 0.439 133 A N 1.844 124.460 122.820 -0.339 0.000 1.883 133 A HA -0.201 4.119 4.320 0.000 0.000 0.217 133 A C 2.071 179.479 177.584 -0.294 0.000 1.186 133 A CA 1.685 53.495 52.037 -0.379 0.000 0.624 133 A CB -0.435 18.048 19.000 -0.861 0.000 0.822 133 A HN 0.408 nan 8.150 nan 0.000 0.444 134 E N 0.178 120.181 120.200 -0.329 0.000 2.110 134 E HA -0.154 4.196 4.350 0.000 0.000 0.193 134 E C 2.281 178.859 176.600 -0.036 0.000 0.988 134 E CA 1.395 57.730 56.400 -0.108 0.000 0.804 134 E CB -0.233 29.347 29.700 -0.199 0.000 0.745 134 E HN 0.797 nan 8.360 nan 0.000 0.458 135 S N 0.766 116.442 115.700 -0.041 0.000 2.453 135 S HA -0.079 4.391 4.470 0.000 0.000 0.231 135 S C 1.947 176.625 174.600 0.131 0.000 1.005 135 S CA 0.914 59.164 58.200 0.082 0.000 0.949 135 S CB -0.206 63.047 63.200 0.088 0.000 0.774 135 S HN 0.191 nan 8.310 nan 0.000 0.510 136 V N -0.463 119.476 119.914 0.041 0.000 3.342 136 V HA 0.410 4.530 4.120 0.000 0.000 0.322 136 V C 0.395 176.479 176.094 -0.017 0.000 1.370 136 V CA -0.176 62.090 62.300 -0.057 0.000 1.170 136 V CB -1.363 30.450 31.823 -0.016 0.000 1.101 136 V HN 0.370 nan 8.190 nan 0.000 0.442 137 N N 2.654 121.369 118.700 0.025 0.000 3.124 137 N HA 0.195 4.935 4.740 0.000 0.000 0.284 137 N C -0.845 174.668 175.510 0.004 0.000 1.209 137 N CA 0.105 53.176 53.050 0.035 0.000 1.149 137 N CB -0.232 38.295 38.487 0.067 0.000 1.434 137 N HN 0.729 nan 8.380 nan 0.000 0.529 138 D N 0.005 120.397 120.400 -0.013 0.000 2.859 138 D HA 0.074 4.714 4.640 0.000 0.000 0.223 138 D C 0.498 176.793 176.300 -0.009 0.000 1.218 138 D CA -0.260 53.725 54.000 -0.025 0.000 0.850 138 D CB 1.635 42.468 40.800 0.055 0.000 1.656 138 D HN 0.371 nan 8.370 nan 0.000 0.484 139 T N -0.882 113.680 114.554 0.014 0.000 3.163 139 T HA -0.050 4.300 4.350 0.000 0.000 0.260 139 T C 1.316 176.061 174.700 0.076 0.000 1.156 139 T CA 1.329 63.474 62.100 0.075 0.000 1.072 139 T CB -0.292 68.683 68.868 0.178 0.000 0.937 139 T HN 0.403 nan 8.240 nan 0.000 0.528 140 T N -1.852 112.753 114.554 0.085 0.000 3.040 140 T HA 0.658 5.008 4.350 0.000 0.000 0.266 140 T C 0.725 175.460 174.700 0.058 0.000 1.005 140 T CA -0.081 62.075 62.100 0.093 0.000 0.906 140 T CB 0.015 68.976 68.868 0.155 0.000 1.082 140 T HN 0.492 nan 8.240 nan 0.000 0.531 141 A N 3.265 126.044 122.820 -0.069 0.000 2.407 141 A HA 0.561 4.881 4.320 0.000 0.000 0.248 141 A C -1.006 176.379 177.584 -0.333 0.000 1.082 141 A CA -1.392 50.392 52.037 -0.422 0.000 0.785 141 A CB 0.421 19.028 19.000 -0.655 0.000 1.020 141 A HN 0.276 nan 8.150 nan 0.000 0.489 142 P HA 0.073 nan 4.420 nan 0.000 0.255 142 P C -0.722 176.256 177.300 -0.537 0.000 1.248 142 P CA 0.790 63.598 63.100 -0.486 0.000 0.807 142 P CB -0.054 31.295 31.700 -0.584 0.000 1.150 143 Y N 0.190 120.376 120.300 -0.189 0.000 2.446 143 Y HA 0.462 5.012 4.550 0.000 0.000 0.345 143 Y C 0.716 176.580 175.900 -0.059 0.000 0.984 143 Y CA -1.330 56.725 58.100 -0.074 0.000 1.058 143 Y CB 1.756 40.229 38.460 0.021 0.000 1.220 143 Y HN -0.390 nan 8.280 nan 0.000 0.455 144 K N 3.684 124.170 120.400 0.143 0.000 2.182 144 K HA 0.506 4.826 4.320 0.000 0.000 0.262 144 K C -1.037 175.605 176.600 0.071 0.000 0.957 144 K CA -0.677 55.654 56.287 0.073 0.000 0.842 144 K CB 1.896 34.422 32.500 0.044 0.000 1.099 144 K HN 0.632 nan 8.250 nan 0.000 0.438 145 L N 2.013 123.274 121.223 0.064 0.000 2.289 145 L HA 0.334 4.674 4.340 0.000 0.000 0.285 145 L C 0.720 177.625 176.870 0.058 0.000 1.049 145 L CA -0.814 54.068 54.840 0.070 0.000 0.804 145 L CB 1.005 43.121 42.059 0.095 0.000 1.195 145 L HN 0.494 nan 8.230 nan 0.000 0.428 146 K N 2.362 122.792 120.400 0.050 0.000 2.511 146 K HA -0.028 4.292 4.320 0.000 0.000 0.280 146 K C -0.558 176.068 176.600 0.044 0.000 1.008 146 K CA -0.290 56.019 56.287 0.037 0.000 1.050 146 K CB 0.372 32.888 32.500 0.027 0.000 0.889 146 K HN 0.455 nan 8.250 nan 0.000 0.484 147 D N 3.494 123.914 120.400 0.034 0.000 2.400 147 D HA -0.019 4.621 4.640 0.000 0.000 0.238 147 D C 0.269 176.588 176.300 0.033 0.000 1.157 147 D CA 0.288 54.309 54.000 0.035 0.000 0.889 147 D CB 0.298 41.114 40.800 0.027 0.000 1.199 147 D HN 0.663 nan 8.370 nan 0.000 0.436 148 N N -1.010 117.711 118.700 0.035 0.000 2.815 148 N HA -0.216 4.524 4.740 0.000 0.000 0.247 148 N C -0.248 175.280 175.510 0.029 0.000 1.030 148 N CA 1.249 54.316 53.050 0.029 0.000 0.881 148 N CB -1.595 36.903 38.487 0.019 0.000 1.134 148 N HN 0.585 nan 8.380 nan 0.000 0.582 149 S N -0.298 115.428 115.700 0.044 0.000 2.645 149 S HA 0.421 4.891 4.470 0.000 0.000 0.266 149 S C 1.565 176.200 174.600 0.060 0.000 1.258 149 S CA -0.578 57.649 58.200 0.045 0.000 0.990 149 S CB 1.520 64.759 63.200 0.065 0.000 0.967 149 S HN 0.094 nan 8.310 nan 0.000 0.556 150 L N 0.667 121.911 121.223 0.035 0.000 2.051 150 L HA -0.084 4.256 4.340 0.000 0.000 0.214 150 L C 1.950 178.821 176.870 0.001 0.000 1.076 150 L CA 1.925 56.764 54.840 -0.003 0.000 0.758 150 L CB -1.135 40.882 42.059 -0.069 0.000 0.890 150 L HN 0.841 nan 8.230 nan 0.000 0.433 151 Y N -1.456 118.926 120.300 0.138 0.000 2.561 151 Y HA 0.136 4.686 4.550 0.000 0.000 0.291 151 Y C 2.051 177.994 175.900 0.072 0.000 1.141 151 Y CA 0.574 58.743 58.100 0.116 0.000 1.303 151 Y CB -0.304 38.207 38.460 0.085 0.000 1.015 151 Y HN 0.247 nan 8.280 nan 0.000 0.547 152 A N -0.783 122.145 122.820 0.181 0.000 2.460 152 A HA 0.235 4.555 4.320 0.000 0.000 0.258 152 A C 1.618 179.251 177.584 0.082 0.000 1.300 152 A CA -0.076 52.032 52.037 0.118 0.000 0.913 152 A CB -0.606 18.451 19.000 0.096 0.000 1.031 152 A HN 0.423 nan 8.150 nan 0.000 0.512 153 L N -0.395 120.874 121.223 0.077 0.000 1.993 153 L HA -0.046 4.294 4.340 0.000 0.000 0.206 153 L C 0.893 177.796 176.870 0.056 0.000 1.074 153 L CA 0.853 55.726 54.840 0.056 0.000 0.746 153 L CB -0.511 41.577 42.059 0.049 0.000 0.896 153 L HN 0.271 nan 8.230 nan 0.000 0.435 154 K N 1.123 121.562 120.400 0.064 0.000 2.542 154 K HA -0.056 4.265 4.320 0.000 0.000 0.276 154 K C 0.001 176.630 176.600 0.049 0.000 0.963 154 K CA 0.401 56.722 56.287 0.057 0.000 0.975 154 K CB 0.170 32.708 32.500 0.062 0.000 0.901 154 K HN 0.008 nan 8.250 nan 0.000 0.506 155 K N 3.410 123.836 120.400 0.043 0.000 2.368 155 K HA 0.099 4.419 4.320 0.000 0.000 0.282 155 K C -2.031 174.578 176.600 0.015 0.000 1.035 155 K CA -1.349 54.963 56.287 0.042 0.000 0.973 155 K CB 0.463 32.995 32.500 0.055 0.000 0.957 155 K HN 0.485 nan 8.250 nan 0.000 0.474 156 P HA 0.021 nan 4.420 nan 0.000 0.274 156 P C -0.417 176.703 177.300 -0.302 0.000 1.231 156 P CA -0.329 62.720 63.100 -0.086 0.000 0.790 156 P CB 0.921 32.590 31.700 -0.051 0.000 0.951 157 S N 0.923 116.442 115.700 -0.303 0.000 2.686 157 S HA 0.329 4.799 4.470 0.000 0.000 0.270 157 S C 0.486 174.658 174.600 -0.713 0.000 1.194 157 S CA -0.543 57.390 58.200 -0.445 0.000 0.990 157 S CB 0.302 63.438 63.200 -0.107 0.000 1.029 157 S HN 0.609 nan 8.310 nan 0.000 0.560 158 H N -1.084 118.041 119.070 0.091 0.000 3.007 158 H HA 0.229 4.785 4.556 0.000 0.000 0.251 158 H C 0.844 176.233 175.328 0.101 0.000 1.188 158 H CA -0.031 56.071 56.048 0.089 0.000 1.017 158 H CB -0.429 29.369 29.762 0.061 0.000 1.805 158 H HN 0.811 nan 8.280 nan 0.000 0.659 159 C N -1.685 117.712 119.300 0.161 0.000 2.735 159 C HA 0.198 4.658 4.460 0.000 0.000 0.271 159 C C 2.275 177.364 174.990 0.166 0.000 1.281 159 C CA -0.549 58.552 59.018 0.138 0.000 1.719 159 C CB -1.635 26.159 27.740 0.089 0.000 2.024 159 C HN 0.308 nan 8.230 nan 0.000 0.566 160 F N 2.967 122.984 119.950 0.112 0.000 2.087 160 F HA -0.228 4.299 4.527 0.000 0.000 0.299 160 F C 2.596 178.534 175.800 0.230 0.000 1.100 160 F CA 2.564 60.680 58.000 0.194 0.000 1.226 160 F CB -0.165 38.904 39.000 0.115 0.000 0.983 160 F HN 0.203 nan 8.300 nan 0.000 0.479 161 K N 0.208 120.825 120.400 0.361 0.000 2.097 161 K HA -0.188 4.132 4.320 0.000 0.000 0.205 161 K C 1.869 178.521 176.600 0.086 0.000 1.050 161 K CA 1.796 58.222 56.287 0.231 0.000 0.938 161 K CB -0.183 32.419 32.500 0.170 0.000 0.718 161 K HN 0.390 nan 8.250 nan 0.000 0.442 162 E N 0.233 120.465 120.200 0.054 0.000 2.150 162 E HA -0.151 4.199 4.350 0.000 0.000 0.193 162 E C 1.519 178.067 176.600 -0.087 0.000 0.985 162 E CA 1.153 57.550 56.400 -0.005 0.000 0.814 162 E CB 0.142 29.846 29.700 0.007 0.000 0.752 162 E HN 0.268 nan 8.360 nan 0.000 0.466 163 K N -0.076 120.219 120.400 -0.175 0.000 2.426 163 K HA 0.034 4.354 4.320 0.000 0.000 0.193 163 K C -0.114 176.038 176.600 -0.747 0.000 1.028 163 K CA 0.460 56.483 56.287 -0.441 0.000 1.047 163 K CB 0.323 32.496 32.500 -0.546 0.000 0.821 163 K HN 0.179 nan 8.250 nan 0.000 0.513 164 H N -0.640 118.285 119.070 -0.242 0.000 2.514 164 H HA 0.099 4.655 4.556 0.000 0.000 0.226 164 H C -2.143 173.138 175.328 -0.078 0.000 1.421 164 H CA -1.532 54.398 56.048 -0.196 0.000 1.394 164 H CB 0.697 30.233 29.762 -0.376 0.000 1.701 164 H HN -0.034 nan 8.280 nan 0.000 0.515 165 P HA -0.238 nan 4.420 nan 0.000 0.214 165 P C 1.361 178.676 177.300 0.025 0.000 1.163 165 P CA 1.308 64.423 63.100 0.025 0.000 0.883 165 P CB 0.723 32.425 31.700 0.003 0.000 0.788 166 N N -0.305 118.409 118.700 0.023 0.000 2.120 166 N HA -0.141 4.599 4.740 0.000 0.000 0.188 166 N C 1.916 177.430 175.510 0.006 0.000 1.024 166 N CA 0.814 53.870 53.050 0.010 0.000 0.852 166 N CB -0.344 38.147 38.487 0.007 0.000 1.003 166 N HN -0.063 nan 8.380 nan 0.000 0.424 167 L N 1.691 122.936 121.223 0.038 0.000 2.012 167 L HA -0.140 4.200 4.340 0.000 0.000 0.210 167 L C 2.564 179.392 176.870 -0.070 0.000 1.073 167 L CA 1.629 56.474 54.840 0.007 0.000 0.748 167 L CB -1.186 40.909 42.059 0.060 0.000 0.891 167 L HN 0.249 nan 8.230 nan 0.000 0.431 168 C N -0.311 118.981 119.300 -0.013 0.000 2.429 168 C HA -0.115 4.345 4.460 0.000 0.000 0.277 168 C C 3.003 177.937 174.990 -0.093 0.000 1.262 168 C CA 0.655 59.633 59.018 -0.067 0.000 1.733 168 C CB -1.713 26.046 27.740 0.030 0.000 2.010 168 C HN 0.741 nan 8.230 nan 0.000 0.483 169 A N -0.262 122.527 122.820 -0.052 0.000 1.883 169 A HA -0.160 4.160 4.320 0.000 0.000 0.217 169 A C 2.388 179.925 177.584 -0.079 0.000 1.186 169 A CA 2.143 54.149 52.037 -0.053 0.000 0.624 169 A CB -1.010 17.973 19.000 -0.028 0.000 0.822 169 A HN 0.387 nan 8.150 nan 0.000 0.444 170 V N -0.471 119.386 119.914 -0.095 0.000 2.453 170 V HA -0.146 3.974 4.120 0.000 0.000 0.247 170 V C 2.417 178.330 176.094 -0.301 0.000 1.048 170 V CA 2.057 64.286 62.300 -0.119 0.000 1.049 170 V CB -0.180 31.618 31.823 -0.042 0.000 0.672 170 V HN 0.319 nan 8.190 nan 0.000 0.457 171 V N 0.664 120.341 119.914 -0.396 0.000 2.427 171 V HA -0.202 3.918 4.120 0.000 0.000 0.248 171 V C 1.782 177.734 176.094 -0.236 0.000 1.051 171 V CA 2.386 64.408 62.300 -0.463 0.000 1.048 171 V CB -0.974 30.570 31.823 -0.465 0.000 0.666 171 V HN 0.668 nan 8.190 nan 0.000 0.456 172 N N 0.067 118.662 118.700 -0.176 0.000 2.421 172 N HA -0.032 4.708 4.740 0.000 0.000 0.201 172 N C -0.121 175.349 175.510 -0.067 0.000 1.198 172 N CA 0.139 53.125 53.050 -0.107 0.000 0.838 172 N CB 0.014 38.447 38.487 -0.089 0.000 1.011 172 N HN 0.346 nan 8.380 nan 0.000 0.463 173 D N 0.308 120.672 120.400 -0.060 0.000 2.983 173 D HA -0.202 4.438 4.640 0.000 0.000 0.225 173 D C 0.275 176.568 176.300 -0.013 0.000 1.174 173 D CA 0.998 54.988 54.000 -0.016 0.000 0.831 173 D CB -0.941 39.851 40.800 -0.014 0.000 1.104 173 D HN 0.598 nan 8.370 nan 0.000 0.421 174 E N -0.584 119.601 120.200 -0.025 0.000 2.447 174 E HA 0.094 4.444 4.350 0.000 0.000 0.195 174 E C 0.526 177.120 176.600 -0.010 0.000 1.028 174 E CA 0.211 56.600 56.400 -0.017 0.000 0.876 174 E CB 0.594 30.280 29.700 -0.023 0.000 0.885 174 E HN 0.052 nan 8.360 nan 0.000 0.500 175 S N 0.603 116.299 115.700 -0.007 0.000 2.541 175 S HA 0.130 4.600 4.470 0.000 0.000 0.280 175 S C -1.607 173.007 174.600 0.023 0.000 1.112 175 S CA -0.930 57.270 58.200 0.001 0.000 0.925 175 S CB 1.543 64.737 63.200 -0.010 0.000 1.067 175 S HN 0.006 nan 8.310 nan 0.000 0.479 176 D N 4.263 124.678 120.400 0.025 0.000 2.339 176 D HA 0.264 4.904 4.640 0.000 0.000 0.256 176 D C -1.082 175.251 176.300 0.054 0.000 1.214 176 D CA -1.892 52.137 54.000 0.048 0.000 0.877 176 D CB 1.423 42.238 40.800 0.025 0.000 1.111 176 D HN 0.283 nan 8.370 nan 0.000 0.478 177 P HA -0.128 nan 4.420 nan 0.000 0.223 177 P C 1.457 178.772 177.300 0.025 0.000 1.144 177 P CA 0.740 63.918 63.100 0.129 0.000 0.783 177 P CB 0.341 32.187 31.700 0.245 0.000 0.771 178 L N -0.875 120.335 121.223 -0.022 0.000 2.313 178 L HA 0.024 4.364 4.340 0.000 0.000 0.214 178 L C 1.411 178.213 176.870 -0.113 0.000 1.119 178 L CA 0.868 55.621 54.840 -0.146 0.000 0.809 178 L CB -0.548 41.439 42.059 -0.120 0.000 0.933 178 L HN -0.128 nan 8.230 nan 0.000 0.449 179 K N 1.560 121.922 120.400 -0.062 0.000 2.518 179 K HA 0.301 4.621 4.320 0.000 0.000 0.244 179 K C -0.435 176.125 176.600 -0.067 0.000 1.232 179 K CA 0.001 56.253 56.287 -0.058 0.000 1.189 179 K CB 0.234 32.710 32.500 -0.040 0.000 1.737 179 K HN 0.189 nan 8.250 nan 0.000 0.333 180 R N -0.593 119.860 120.500 -0.078 0.000 2.817 180 R HA 0.348 4.688 4.340 0.000 0.000 0.268 180 R C 0.095 176.345 176.300 -0.083 0.000 1.027 180 R CA -1.117 54.908 56.100 -0.124 0.000 0.928 180 R CB 1.300 31.518 30.300 -0.138 0.000 1.228 180 R HN 0.375 nan 8.270 nan 0.000 0.469 181 G N 0.225 108.905 108.800 -0.200 0.000 2.699 181 G HA2 0.004 3.964 3.960 0.000 0.000 0.246 181 G HA3 0.004 3.964 3.960 0.000 0.000 0.246 181 G C 0.225 175.289 174.900 0.273 0.000 1.219 181 G CA -0.147 44.959 45.100 0.009 0.000 0.866 181 G HN 0.478 nan 8.290 nan 0.000 0.572 182 F N 1.108 121.189 119.950 0.218 0.000 2.022 182 F HA 0.336 4.863 4.527 0.000 0.000 0.293 182 F C 1.181 177.101 175.800 0.200 0.000 1.142 182 F CA 1.271 59.331 58.000 0.100 0.000 1.177 182 F CB -0.381 38.585 39.000 -0.057 0.000 0.982 182 F HN 0.620 nan 8.300 nan 0.000 0.473 183 A N -0.407 122.218 122.820 -0.325 0.000 2.547 183 A HA 0.584 4.904 4.320 0.000 0.000 0.297 183 A C -0.614 176.684 177.584 -0.478 0.000 1.056 183 A CA -0.099 51.633 52.037 -0.509 0.000 0.688 183 A CB 0.693 18.998 19.000 -1.158 0.000 1.282 183 A HN 0.465 nan 8.150 nan 0.000 0.400 184 S N 0.371 115.786 115.700 -0.475 0.000 2.690 184 S HA 0.875 5.345 4.470 0.000 0.000 0.291 184 S C -0.775 173.795 174.600 -0.049 0.000 1.138 184 S CA -0.509 57.359 58.200 -0.554 0.000 1.013 184 S CB 1.433 64.176 63.200 -0.762 0.000 1.053 184 S HN 1.647 nan 8.310 nan 0.000 0.539 185 F N 0.915 120.813 119.950 -0.087 0.000 2.787 185 F HA 0.553 5.080 4.527 0.000 0.000 0.340 185 F C -1.854 173.956 175.800 0.017 0.000 1.232 185 F CA -0.946 57.048 58.000 -0.010 0.000 1.051 185 F CB 1.257 40.296 39.000 0.064 0.000 1.330 185 F HN 0.482 nan 8.300 nan 0.000 0.522 186 V N 5.742 125.426 119.914 -0.385 0.000 2.380 186 V HA 0.902 5.022 4.120 0.000 0.000 0.286 186 V C -0.401 175.368 176.094 -0.542 0.000 1.015 186 V CA -0.261 61.805 62.300 -0.390 0.000 0.834 186 V CB 0.852 32.602 31.823 -0.122 0.000 1.009 186 V HN 1.033 nan 8.190 nan 0.000 0.428 187 A N 3.191 125.589 122.820 -0.702 0.000 2.549 187 A HA 0.836 5.156 4.320 0.000 0.000 0.297 187 A C 0.241 177.636 177.584 -0.315 0.000 1.061 187 A CA -0.236 51.498 52.037 -0.505 0.000 0.690 187 A CB 2.154 20.751 19.000 -0.671 0.000 1.287 187 A HN 0.607 nan 8.150 nan 0.000 0.402 188 S N 0.285 115.878 115.700 -0.177 0.000 2.619 188 S HA 0.118 4.588 4.470 0.000 0.000 0.238 188 S C 0.535 175.093 174.600 -0.069 0.000 1.068 188 S CA -0.204 57.925 58.200 -0.118 0.000 0.926 188 S CB 0.026 63.172 63.200 -0.090 0.000 0.864 188 S HN 0.723 nan 8.310 nan 0.000 0.493 189 N N 3.900 122.573 118.700 -0.045 0.000 2.420 189 N HA 0.182 4.922 4.740 0.000 0.000 0.262 189 N C -1.994 173.514 175.510 -0.002 0.000 1.144 189 N CA -1.482 51.563 53.050 -0.009 0.000 0.952 189 N CB 1.295 39.793 38.487 0.019 0.000 1.081 189 N HN 0.094 nan 8.380 nan 0.000 0.480 190 P HA 0.085 nan 4.420 nan 0.000 0.255 190 P C -0.721 176.591 177.300 0.020 0.000 1.248 190 P CA 0.190 63.292 63.100 0.003 0.000 0.807 190 P CB 0.360 32.055 31.700 -0.009 0.000 1.150 191 N N 1.625 120.342 118.700 0.029 0.000 3.083 191 N HA 0.379 5.119 4.740 0.000 0.000 0.260 191 N C -0.226 175.321 175.510 0.061 0.000 1.163 191 N CA -0.064 53.009 53.050 0.039 0.000 1.060 191 N CB 0.490 38.998 38.487 0.035 0.000 1.345 191 N HN 0.062 nan 8.380 nan 0.000 0.515 192 A N 1.739 124.598 122.820 0.066 0.000 3.044 192 A HA 0.381 4.701 4.320 0.000 0.000 0.289 192 A C -2.108 175.514 177.584 0.063 0.000 1.236 192 A CA -0.728 51.362 52.037 0.090 0.000 0.871 192 A CB 0.886 19.959 19.000 0.121 0.000 1.424 192 A HN 0.094 nan 8.150 nan 0.000 0.564 193 P HA -0.153 nan 4.420 nan 0.000 0.215 193 P C 1.557 178.873 177.300 0.027 0.000 1.153 193 P CA 1.041 64.161 63.100 0.034 0.000 0.853 193 P CB 0.120 31.843 31.700 0.038 0.000 0.788 194 I N -0.991 119.586 120.570 0.013 0.000 2.226 194 I HA -0.248 3.922 4.170 0.000 0.000 0.245 194 I C 2.782 178.888 176.117 -0.019 0.000 1.100 194 I CA 1.306 62.597 61.300 -0.016 0.000 1.374 194 I CB -0.427 37.427 38.000 -0.243 0.000 1.057 194 I HN -0.109 nan 8.210 nan 0.000 0.413 195 R N 1.507 121.981 120.500 -0.045 0.000 2.073 195 R HA -0.167 4.173 4.340 0.000 0.000 0.234 195 R C 1.867 178.044 176.300 -0.206 0.000 1.134 195 R CA 2.131 58.131 56.100 -0.166 0.000 0.952 195 R CB -0.587 29.751 30.300 0.064 0.000 0.850 195 R HN 0.485 nan 8.270 nan 0.000 0.433 196 N N 0.002 118.665 118.700 -0.062 0.000 2.166 196 N HA -0.141 4.599 4.740 0.000 0.000 0.186 196 N C 1.787 177.277 175.510 -0.033 0.000 1.019 196 N CA 0.993 54.010 53.050 -0.056 0.000 0.856 196 N CB -0.099 38.379 38.487 -0.016 0.000 0.993 196 N HN 0.285 nan 8.380 nan 0.000 0.426 197 A N 0.700 123.518 122.820 -0.004 0.000 1.929 197 A HA -0.100 4.220 4.320 0.000 0.000 0.216 197 A C 1.896 179.473 177.584 -0.012 0.000 1.176 197 A CA 0.804 52.858 52.037 0.028 0.000 0.628 197 A CB -0.703 18.357 19.000 0.101 0.000 0.816 197 A HN 0.346 nan 8.150 nan 0.000 0.444 198 F N -1.135 118.665 119.950 -0.251 0.000 2.206 198 F HA -0.115 4.412 4.527 0.000 0.000 0.298 198 F C 2.085 177.573 175.800 -0.519 0.000 1.090 198 F CA 1.690 59.393 58.000 -0.495 0.000 1.323 198 F CB -0.308 38.073 39.000 -1.031 0.000 1.028 198 F HN 0.402 nan 8.300 nan 0.000 0.492 199 Y N 1.252 121.282 120.300 -0.451 0.000 2.145 199 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 199 Y C 2.165 177.818 175.900 -0.412 0.000 1.145 199 Y CA 2.134 59.895 58.100 -0.565 0.000 1.148 199 Y CB -0.765 37.207 38.460 -0.814 0.000 0.981 199 Y HN 0.036 nan 8.280 nan 0.000 0.507 200 D N 0.390 120.695 120.400 -0.158 0.000 2.097 200 D HA -0.201 4.439 4.640 0.000 0.000 0.195 200 D C 2.325 178.438 176.300 -0.311 0.000 0.989 200 D CA 1.600 55.506 54.000 -0.156 0.000 0.827 200 D CB -0.708 40.070 40.800 -0.037 0.000 0.966 200 D HN 0.504 nan 8.370 nan 0.000 0.456 201 A N 0.820 123.425 122.820 -0.359 0.000 1.902 201 A HA -0.148 4.172 4.320 0.000 0.000 0.217 201 A C 2.176 179.459 177.584 -0.502 0.000 1.181 201 A CA 1.106 52.901 52.037 -0.403 0.000 0.623 201 A CB -0.707 18.024 19.000 -0.449 0.000 0.818 201 A HN 0.240 nan 8.150 nan 0.000 0.443 202 L N 0.424 121.230 121.223 -0.695 0.000 2.093 202 L HA -0.078 4.262 4.340 0.000 0.000 0.208 202 L C 1.829 178.460 176.870 -0.398 0.000 1.085 202 L CA 2.349 56.846 54.840 -0.572 0.000 0.755 202 L CB -0.912 40.785 42.059 -0.603 0.000 0.904 202 L HN 0.454 nan 8.230 nan 0.000 0.435 203 N N -1.046 117.323 118.700 -0.552 0.000 2.513 203 N HA -0.152 4.588 4.740 0.000 0.000 0.187 203 N C 1.410 176.768 175.510 -0.253 0.000 1.056 203 N CA 1.239 54.015 53.050 -0.456 0.000 0.907 203 N CB -0.075 38.017 38.487 -0.659 0.000 0.954 203 N HN 0.395 nan 8.380 nan 0.000 0.445 204 S N -0.805 114.746 115.700 -0.248 0.000 2.558 204 S HA 0.203 4.673 4.470 0.000 0.000 0.217 204 S C 1.644 176.139 174.600 -0.174 0.000 0.975 204 S CA -0.192 57.899 58.200 -0.181 0.000 0.912 204 S CB 0.274 63.371 63.200 -0.171 0.000 0.776 204 S HN 0.344 nan 8.310 nan 0.000 0.526 205 I N 0.597 121.042 120.570 -0.208 0.000 2.235 205 I HA 0.091 4.261 4.170 0.000 0.000 0.241 205 I C 0.983 176.939 176.117 -0.269 0.000 1.085 205 I CA 0.974 62.129 61.300 -0.242 0.000 1.378 205 I CB 0.358 38.157 38.000 -0.335 0.000 1.076 205 I HN 0.213 nan 8.210 nan 0.000 0.415 206 E N -0.381 119.647 120.200 -0.286 0.000 2.388 206 E HA 0.261 4.611 4.350 0.000 0.000 0.280 206 E C -2.595 173.985 176.600 -0.035 0.000 1.019 206 E CA -1.920 54.350 56.400 -0.217 0.000 0.806 206 E CB 2.262 31.702 29.700 -0.434 0.000 1.246 206 E HN -0.225 nan 8.360 nan 0.000 0.443 207 P HA 0.013 nan 4.420 nan 0.000 0.266 207 P C -0.460 176.922 177.300 0.138 0.000 1.195 207 P CA -0.062 63.067 63.100 0.049 0.000 0.768 207 P CB 0.586 32.323 31.700 0.061 0.000 0.838 208 V N 3.623 123.536 119.914 -0.002 0.000 2.472 208 V HA 0.229 4.349 4.120 0.000 0.000 0.290 208 V C 0.672 176.817 176.094 0.085 0.000 1.037 208 V CA -0.167 62.107 62.300 -0.044 0.000 0.908 208 V CB 1.438 33.081 31.823 -0.300 0.000 0.985 208 V HN 0.507 nan 8.190 nan 0.000 0.454 209 T N 3.731 118.275 114.554 -0.015 0.000 2.728 209 T HA 0.466 4.816 4.350 0.000 0.000 0.296 209 T C 0.438 175.205 174.700 0.111 0.000 0.940 209 T CA -0.189 61.923 62.100 0.020 0.000 1.013 209 T CB 0.972 69.741 68.868 -0.166 0.000 0.912 209 T HN 0.931 nan 8.240 nan 0.000 0.484 210 G N 1.047 109.954 108.800 0.178 0.000 2.319 210 G HA2 0.510 4.470 3.960 0.000 0.000 0.308 210 G HA3 0.510 4.470 3.960 0.000 0.000 0.308 210 G C 0.685 175.573 174.900 -0.019 0.000 1.117 210 G CA -0.845 44.347 45.100 0.152 0.000 0.903 210 G HN 0.839 nan 8.290 nan 0.000 0.436 211 G N 0.987 109.721 108.800 -0.110 0.000 3.159 211 G HA2 0.490 4.450 3.960 0.000 0.000 0.232 211 G HA3 0.490 4.450 3.960 0.000 0.000 0.232 211 G C 0.624 175.276 174.900 -0.413 0.000 1.116 211 G CA 0.461 45.283 45.100 -0.463 0.000 0.767 211 G HN 0.934 nan 8.290 nan 0.000 0.547 212 G N -0.433 108.181 108.800 -0.310 0.000 3.075 212 G HA2 0.411 4.371 3.960 0.000 0.000 0.253 212 G HA3 0.411 4.371 3.960 0.000 0.000 0.253 212 G C 0.875 175.642 174.900 -0.222 0.000 1.353 212 G CA 0.304 45.239 45.100 -0.276 0.000 1.051 212 G HN -0.003 nan 8.290 nan 0.000 0.553 213 S N -1.365 114.227 115.700 -0.180 0.000 2.382 213 S HA -0.052 4.418 4.470 0.000 0.000 0.228 213 S C 1.262 175.787 174.600 -0.126 0.000 1.027 213 S CA 0.438 58.560 58.200 -0.129 0.000 0.991 213 S CB -0.146 62.995 63.200 -0.099 0.000 0.823 213 S HN 0.312 nan 8.310 nan 0.000 0.469 214 V N 3.420 123.239 119.914 -0.158 0.000 2.508 214 V HA 0.220 4.340 4.120 0.000 0.000 0.281 214 V C 0.620 176.656 176.094 -0.097 0.000 1.041 214 V CA -0.408 61.825 62.300 -0.112 0.000 1.016 214 V CB 0.344 32.113 31.823 -0.090 0.000 0.984 214 V HN 0.380 nan 8.190 nan 0.000 0.478 215 R N 2.256 122.677 120.500 -0.132 0.000 3.502 215 R HA -0.198 4.142 4.340 0.000 0.000 0.266 215 R C 0.460 176.683 176.300 -0.128 0.000 1.077 215 R CA 0.440 56.397 56.100 -0.238 0.000 0.718 215 R CB -1.739 28.096 30.300 -0.775 0.000 1.120 215 R HN 0.942 nan 8.270 nan 0.000 0.457 216 N N 1.101 119.746 118.700 -0.093 0.000 2.454 216 N HA -0.041 4.699 4.740 0.000 0.000 0.260 216 N C 0.971 176.461 175.510 -0.034 0.000 1.218 216 N CA 1.538 54.541 53.050 -0.079 0.000 0.904 216 N CB 0.740 39.168 38.487 -0.098 0.000 1.065 216 N HN 0.402 nan 8.380 nan 0.000 0.462 217 T N 0.596 115.143 114.554 -0.011 0.000 2.969 217 T HA 0.031 4.381 4.350 0.000 0.000 0.258 217 T C 1.653 176.361 174.700 0.013 0.000 0.962 217 T CA -0.283 61.834 62.100 0.028 0.000 0.903 217 T CB -0.039 68.879 68.868 0.084 0.000 1.177 217 T HN 0.287 nan 8.240 nan 0.000 0.511 218 L N 1.948 123.141 121.223 -0.050 0.000 2.141 218 L HA 0.434 4.774 4.340 0.000 0.000 0.209 218 L C 2.016 178.848 176.870 -0.063 0.000 1.094 218 L CA 2.307 57.090 54.840 -0.096 0.000 0.763 218 L CB -0.679 41.181 42.059 -0.332 0.000 0.908 218 L HN 0.678 nan 8.230 nan 0.000 0.437 219 G N -2.688 106.074 108.800 -0.064 0.000 2.352 219 G HA2 -0.248 3.712 3.960 0.000 0.000 0.204 219 G HA3 -0.248 3.712 3.960 0.000 0.000 0.204 219 G C 0.165 175.127 174.900 0.103 0.000 1.004 219 G CA 0.051 45.183 45.100 0.053 0.000 0.648 219 G HN 0.537 nan 8.290 nan 0.000 0.491 220 Y N -0.258 120.004 120.300 -0.064 0.000 2.655 220 Y HA 0.794 5.344 4.550 0.000 0.000 0.336 220 Y C -0.840 174.984 175.900 -0.126 0.000 1.154 220 Y CA -1.689 56.362 58.100 -0.081 0.000 1.055 220 Y CB 0.511 38.929 38.460 -0.071 0.000 1.295 220 Y HN -0.044 nan 8.280 nan 0.000 0.465 221 N N 1.869 120.512 118.700 -0.096 0.000 2.419 221 N HA 0.345 5.085 4.740 0.000 0.000 0.264 221 N C -0.459 174.934 175.510 -0.196 0.000 1.031 221 N CA -0.425 52.491 53.050 -0.223 0.000 0.951 221 N CB 1.919 40.327 38.487 -0.132 0.000 1.101 221 N HN 0.726 nan 8.380 nan 0.000 0.488 222 V N 0.559 120.224 119.914 -0.414 0.000 2.872 222 V HA 0.140 4.260 4.120 0.000 0.000 0.307 222 V C 1.216 177.231 176.094 -0.131 0.000 1.072 222 V CA -0.006 62.121 62.300 -0.287 0.000 1.148 222 V CB 0.932 32.425 31.823 -0.550 0.000 0.954 222 V HN 0.464 nan 8.190 nan 0.000 0.490 223 K N 1.530 121.904 120.400 -0.042 0.000 2.190 223 K HA 0.113 4.433 4.320 0.000 0.000 0.202 223 K C 0.874 177.460 176.600 -0.022 0.000 1.045 223 K CA 0.519 56.788 56.287 -0.031 0.000 0.976 223 K CB -0.280 32.211 32.500 -0.015 0.000 0.849 223 K HN 0.742 nan 8.250 nan 0.000 0.468 224 N N 2.731 121.427 118.700 -0.006 0.000 2.555 224 N HA 0.035 4.775 4.740 0.000 0.000 0.244 224 N C 0.339 175.912 175.510 0.105 0.000 1.114 224 N CA 0.221 53.286 53.050 0.026 0.000 0.963 224 N CB 0.528 38.999 38.487 -0.026 0.000 1.276 224 N HN 0.059 nan 8.380 nan 0.000 0.510 225 K N 1.665 122.127 120.400 0.103 0.000 2.148 225 K HA -0.033 4.287 4.320 0.000 0.000 0.204 225 K C 1.186 177.928 176.600 0.238 0.000 1.050 225 K CA 0.716 57.105 56.287 0.170 0.000 0.942 225 K CB 0.224 32.780 32.500 0.094 0.000 0.724 225 K HN 0.371 nan 8.250 nan 0.000 0.446 226 N N 1.470 120.312 118.700 0.237 0.000 2.061 226 N HA -0.216 4.524 4.740 0.000 0.000 0.193 226 N C 1.832 177.528 175.510 0.310 0.000 1.030 226 N CA 1.496 54.737 53.050 0.319 0.000 0.856 226 N CB -0.203 38.517 38.487 0.388 0.000 1.023 226 N HN 0.238 nan 8.380 nan 0.000 0.424 227 E N 0.211 120.605 120.200 0.324 0.000 2.046 227 E HA -0.084 4.266 4.350 0.000 0.000 0.190 227 E C 1.833 178.586 176.600 0.255 0.000 0.982 227 E CA 0.648 57.197 56.400 0.248 0.000 0.800 227 E CB -0.522 29.264 29.700 0.143 0.000 0.756 227 E HN 0.271 nan 8.360 nan 0.000 0.449 228 F N 1.029 121.055 119.950 0.126 0.000 2.095 228 F HA -0.152 4.376 4.527 0.000 0.000 0.298 228 F C 1.807 177.753 175.800 0.244 0.000 1.104 228 F CA 1.536 59.635 58.000 0.165 0.000 1.232 228 F CB -0.311 38.753 39.000 0.106 0.000 0.987 228 F HN 0.064 nan 8.300 nan 0.000 0.475 229 L N 0.050 121.371 121.223 0.163 0.000 2.191 229 L HA -0.183 4.157 4.340 0.000 0.000 0.212 229 L C 2.595 179.510 176.870 0.075 0.000 1.103 229 L CA 1.544 56.409 54.840 0.040 0.000 0.769 229 L CB -1.318 40.805 42.059 0.106 0.000 0.908 229 L HN 0.374 nan 8.230 nan 0.000 0.438 230 S N -0.659 115.100 115.700 0.098 0.000 2.507 230 S HA -0.195 4.275 4.470 0.000 0.000 0.235 230 S C 1.547 176.146 174.600 -0.001 0.000 0.988 230 S CA 0.646 58.893 58.200 0.078 0.000 0.944 230 S CB -0.241 63.011 63.200 0.086 0.000 0.762 230 S HN 0.559 nan 8.310 nan 0.000 0.526 231 Q N -0.193 119.553 119.800 -0.089 0.000 2.320 231 Q HA 0.271 4.611 4.340 0.000 0.000 0.201 231 Q C -0.906 174.640 176.000 -0.756 0.000 0.910 231 Q CA 0.160 55.745 55.803 -0.362 0.000 0.946 231 Q CB 0.096 28.577 28.738 -0.428 0.000 1.062 231 Q HN 0.693 nan 8.270 nan 0.000 0.503 232 Y N -1.162 119.056 120.300 -0.137 0.000 2.576 232 Y HA 0.276 4.826 4.550 0.000 0.000 0.346 232 Y C 0.758 176.616 175.900 -0.071 0.000 1.018 232 Y CA -1.204 56.828 58.100 -0.114 0.000 1.050 232 Y CB 1.313 39.658 38.460 -0.191 0.000 1.280 232 Y HN -0.307 nan 8.280 nan 0.000 0.474 233 K N 0.753 121.201 120.400 0.080 0.000 2.167 233 K HA 0.109 4.429 4.320 0.000 0.000 0.203 233 K C -0.709 175.767 176.600 -0.206 0.000 1.052 233 K CA 1.144 57.400 56.287 -0.052 0.000 0.956 233 K CB 0.173 32.548 32.500 -0.208 0.000 0.735 233 K HN 0.356 nan 8.250 nan 0.000 0.451 234 F N -0.354 119.603 119.950 0.010 0.000 2.620 234 F HA 0.312 4.839 4.527 0.000 0.000 0.320 234 F C -0.446 175.281 175.800 -0.122 0.000 1.069 234 F CA -1.421 56.539 58.000 -0.066 0.000 0.953 234 F CB 1.429 40.316 39.000 -0.190 0.000 1.322 234 F HN -0.221 nan 8.300 nan 0.000 0.479 235 N N 1.188 119.956 118.700 0.113 0.000 2.410 235 N HA 0.416 5.156 4.740 0.000 0.000 0.287 235 N C -1.954 173.594 175.510 0.064 0.000 1.044 235 N CA -0.563 52.507 53.050 0.033 0.000 0.881 235 N CB 1.431 39.931 38.487 0.020 0.000 1.405 235 N HN 0.578 nan 8.380 nan 0.000 0.490 236 L N 5.127 126.390 121.223 0.068 0.000 2.385 236 L HA 0.356 4.696 4.340 0.000 0.000 0.281 236 L C -0.625 176.362 176.870 0.195 0.000 1.106 236 L CA -0.560 54.341 54.840 0.102 0.000 0.856 236 L CB -0.686 41.407 42.059 0.055 0.000 1.186 236 L HN 0.792 nan 8.230 nan 0.000 0.453 237 C N 3.180 122.601 119.300 0.203 0.000 2.647 237 C HA 0.535 4.995 4.460 0.000 0.000 0.273 237 C C -0.393 174.713 174.990 0.193 0.000 1.088 237 C CA -1.253 57.879 59.018 0.191 0.000 1.529 237 C CB -1.365 26.437 27.740 0.103 0.000 1.810 237 C HN 0.568 nan 8.230 nan 0.000 0.422 238 F N 2.547 122.455 119.950 -0.069 0.000 2.404 238 F HA 0.498 5.025 4.527 0.000 0.000 0.339 238 F C 1.009 176.819 175.800 0.016 0.000 1.105 238 F CA -0.067 57.886 58.000 -0.078 0.000 1.087 238 F CB 1.067 40.031 39.000 -0.060 0.000 1.143 238 F HN 0.512 nan 8.300 nan 0.000 0.491 239 E N 2.046 122.322 120.200 0.128 0.000 2.392 239 E HA 0.049 4.399 4.350 0.000 0.000 0.256 239 E C 0.592 177.394 176.600 0.336 0.000 1.145 239 E CA -0.076 56.421 56.400 0.162 0.000 0.929 239 E CB 0.526 30.276 29.700 0.084 0.000 0.998 239 E HN 0.480 nan 8.360 nan 0.000 0.442 240 N N 0.169 119.039 118.700 0.284 0.000 2.331 240 N HA -0.059 4.682 4.740 0.000 0.000 0.180 240 N C 0.495 176.194 175.510 0.315 0.000 1.019 240 N CA 0.838 54.048 53.050 0.268 0.000 0.881 240 N CB 0.153 38.753 38.487 0.189 0.000 0.972 240 N HN 0.566 nan 8.380 nan 0.000 0.435 241 T N -3.368 111.379 114.554 0.322 0.000 2.843 241 T HA 0.296 4.646 4.350 0.000 0.000 0.302 241 T C -0.866 173.923 174.700 0.149 0.000 1.232 241 T CA -0.983 61.277 62.100 0.266 0.000 1.009 241 T CB 2.570 71.487 68.868 0.081 0.000 1.254 241 T HN -0.047 nan 8.240 nan 0.000 0.504 242 Q N 0.091 119.920 119.800 0.047 0.000 2.256 242 Q HA 0.607 4.947 4.340 0.000 0.000 0.254 242 Q C -0.510 175.415 176.000 -0.125 0.000 0.916 242 Q CA -0.648 55.013 55.803 -0.237 0.000 0.932 242 Q CB 0.796 29.384 28.738 -0.251 0.000 1.207 242 Q HN 1.135 nan 8.270 nan 0.000 0.426 243 G N 2.771 111.483 108.800 -0.147 0.000 2.766 243 G HA2 0.282 4.242 3.960 0.000 0.000 0.297 243 G HA3 0.282 4.242 3.960 0.000 0.000 0.297 243 G C -1.898 173.036 174.900 0.057 0.000 1.431 243 G CA -0.577 44.521 45.100 -0.003 0.000 1.042 243 G HN 0.561 nan 8.290 nan 0.000 0.542 244 Y N 1.242 121.638 120.300 0.161 0.000 2.605 244 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 244 Y C 1.606 177.716 175.900 0.349 0.000 1.111 244 Y CA 1.838 60.035 58.100 0.161 0.000 1.422 244 Y CB 1.279 39.805 38.460 0.110 0.000 1.193 244 Y HN 1.240 nan 8.280 nan 0.000 0.526 245 G N 2.753 111.767 108.800 0.357 0.000 2.194 245 G HA2 -0.334 3.626 3.960 0.000 0.000 0.236 245 G HA3 -0.334 3.626 3.960 0.000 0.000 0.236 245 G C -0.184 175.023 174.900 0.512 0.000 0.987 245 G CA -0.363 45.018 45.100 0.468 0.000 0.635 245 G HN 0.568 nan 8.290 nan 0.000 0.520 246 Y N 2.046 122.432 120.300 0.143 0.000 2.594 246 Y HA 0.537 5.087 4.550 0.000 0.000 0.344 246 Y C 0.050 175.975 175.900 0.042 0.000 1.185 246 Y CA -0.811 57.178 58.100 -0.184 0.000 1.565 246 Y CB 0.344 38.377 38.460 -0.712 0.000 1.415 246 Y HN 0.104 nan 8.280 nan 0.000 0.488 247 V N 6.171 126.084 119.914 -0.000 0.000 2.350 247 V HA 0.287 4.407 4.120 0.000 0.000 0.285 247 V C 0.421 176.558 176.094 0.072 0.000 1.014 247 V CA -0.336 62.035 62.300 0.119 0.000 0.831 247 V CB 1.212 33.250 31.823 0.358 0.000 1.000 247 V HN 0.780 nan 8.190 nan 0.000 0.433 248 T N 1.269 115.774 114.554 -0.082 0.000 2.924 248 T HA 0.264 4.614 4.350 0.000 0.000 0.301 248 T C 1.151 175.915 174.700 0.107 0.000 1.120 248 T CA -0.015 62.050 62.100 -0.058 0.000 0.940 248 T CB 0.779 69.536 68.868 -0.184 0.000 1.591 248 T HN 0.623 nan 8.240 nan 0.000 0.578 249 E N 0.246 120.496 120.200 0.083 0.000 2.347 249 E HA -0.088 4.262 4.350 0.000 0.000 0.196 249 E C 1.713 178.342 176.600 0.048 0.000 1.008 249 E CA 0.625 57.083 56.400 0.097 0.000 0.852 249 E CB -0.409 29.333 29.700 0.071 0.000 0.783 249 E HN 0.716 nan 8.360 nan 0.000 0.505 250 K N 0.936 121.357 120.400 0.035 0.000 2.044 250 K HA -0.104 4.216 4.320 0.000 0.000 0.210 250 K C 2.279 178.862 176.600 -0.029 0.000 1.049 250 K CA 1.674 57.972 56.287 0.018 0.000 0.927 250 K CB -0.276 32.251 32.500 0.045 0.000 0.713 250 K HN 0.150 nan 8.250 nan 0.000 0.443 251 I N 1.054 121.577 120.570 -0.079 0.000 2.493 251 I HA -0.227 3.943 4.170 0.000 0.000 0.254 251 I C 1.673 177.605 176.117 -0.308 0.000 1.160 251 I CA 0.733 61.842 61.300 -0.318 0.000 1.445 251 I CB 0.098 37.743 38.000 -0.592 0.000 1.086 251 I HN 0.141 nan 8.210 nan 0.000 0.433 252 I N 0.859 121.374 120.570 -0.092 0.000 2.226 252 I HA -0.281 3.889 4.170 0.000 0.000 0.245 252 I C 2.069 178.235 176.117 0.081 0.000 1.100 252 I CA 1.475 62.830 61.300 0.092 0.000 1.374 252 I CB -1.533 36.552 38.000 0.141 0.000 1.057 252 I HN 0.266 nan 8.210 nan 0.000 0.413 253 D N 1.087 121.492 120.400 0.009 0.000 2.144 253 D HA -0.102 4.538 4.640 0.000 0.000 0.199 253 D C 2.276 178.614 176.300 0.063 0.000 0.984 253 D CA 1.453 55.470 54.000 0.028 0.000 0.834 253 D CB 0.007 40.813 40.800 0.011 0.000 0.955 253 D HN 0.305 nan 8.370 nan 0.000 0.465 254 A N 0.177 122.977 122.820 -0.034 0.000 1.855 254 A HA -0.187 4.133 4.320 0.000 0.000 0.215 254 A C 2.115 179.692 177.584 -0.011 0.000 1.191 254 A CA 1.079 53.072 52.037 -0.072 0.000 0.613 254 A CB -1.172 17.698 19.000 -0.216 0.000 0.829 254 A HN 0.285 nan 8.150 nan 0.000 0.442 255 Y N -1.968 118.352 120.300 0.034 0.000 2.128 255 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 255 Y C 2.258 178.247 175.900 0.149 0.000 1.154 255 Y CA 1.477 59.642 58.100 0.109 0.000 1.149 255 Y CB -0.465 38.097 38.460 0.170 0.000 0.976 255 Y HN 0.408 nan 8.280 nan 0.000 0.505 256 F N 0.353 120.289 119.950 -0.024 0.000 2.161 256 F HA -0.237 4.290 4.527 0.000 0.000 0.300 256 F C 2.108 177.873 175.800 -0.059 0.000 1.089 256 F CA 1.644 59.315 58.000 -0.550 0.000 1.282 256 F CB -0.265 38.315 39.000 -0.699 0.000 1.010 256 F HN -0.208 nan 8.300 nan 0.000 0.485 257 S N -1.462 114.332 115.700 0.157 0.000 2.631 257 S HA -0.009 4.461 4.470 0.000 0.000 0.217 257 S C -0.160 174.556 174.600 0.194 0.000 0.958 257 S CA 0.524 58.811 58.200 0.145 0.000 0.920 257 S CB -0.751 62.555 63.200 0.176 0.000 0.776 257 S HN 0.633 nan 8.310 nan 0.000 0.517 258 H N 0.956 120.078 119.070 0.086 0.000 2.826 258 H HA -0.148 4.408 4.556 0.000 0.000 0.306 258 H C -0.099 175.253 175.328 0.039 0.000 1.235 258 H CA 1.065 57.168 56.048 0.092 0.000 1.150 258 H CB -1.476 28.337 29.762 0.085 0.000 1.409 258 H HN 0.310 nan 8.280 nan 0.000 0.420 259 T N -0.092 114.456 114.554 -0.010 0.000 2.903 259 T HA 0.575 4.925 4.350 0.000 0.000 0.299 259 T C 0.127 174.757 174.700 -0.116 0.000 1.093 259 T CA -0.654 61.410 62.100 -0.061 0.000 1.002 259 T CB 1.143 70.020 68.868 0.016 0.000 1.127 259 T HN 0.303 nan 8.240 nan 0.000 0.488 260 I N 4.899 125.366 120.570 -0.171 0.000 2.416 260 I HA 0.277 4.447 4.170 0.000 0.000 0.288 260 I C -2.097 174.052 176.117 0.054 0.000 1.051 260 I CA -2.159 59.077 61.300 -0.107 0.000 1.375 260 I CB 1.380 39.272 38.000 -0.180 0.000 1.407 260 I HN 0.445 nan 8.210 nan 0.000 0.516 261 P HA 0.252 nan 4.420 nan 0.000 0.276 261 P C -0.660 176.769 177.300 0.214 0.000 1.230 261 P CA -0.041 63.059 63.100 0.001 0.000 0.776 261 P CB 0.602 32.141 31.700 -0.267 0.000 0.888 262 I N 4.044 124.739 120.570 0.208 0.000 2.359 262 I HA 0.295 4.465 4.170 0.000 0.000 0.284 262 I C -0.439 175.820 176.117 0.236 0.000 1.018 262 I CA -0.727 60.711 61.300 0.229 0.000 1.173 262 I CB 0.437 38.514 38.000 0.129 0.000 1.326 262 I HN 0.338 nan 8.210 nan 0.000 0.462 263 Y N 6.622 127.007 120.300 0.142 0.000 2.409 263 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 263 Y C -1.241 174.553 175.900 -0.175 0.000 1.033 263 Y CA -0.697 57.415 58.100 0.020 0.000 1.094 263 Y CB 1.730 40.192 38.460 0.003 0.000 1.210 263 Y HN 0.600 nan 8.280 nan 0.000 0.456 264 W N 5.698 126.036 121.300 -1.604 0.000 3.479 264 W HA 0.552 5.212 4.660 0.000 0.000 0.304 264 W C -0.530 175.244 176.519 -1.242 0.000 1.243 264 W CA 0.084 56.515 57.345 -1.522 0.000 1.202 264 W CB 1.619 29.629 29.460 -2.417 0.000 1.346 264 W HN 0.876 nan 8.180 nan 0.000 0.539 265 G N 1.271 109.442 108.800 -1.048 0.000 2.191 265 G HA2 0.026 3.986 3.960 0.000 0.000 0.090 265 G HA3 0.026 3.986 3.960 0.000 0.000 0.090 265 G C -0.440 174.162 174.900 -0.497 0.000 1.980 265 G CA -0.066 44.561 45.100 -0.789 0.000 1.116 265 G HN 0.857 nan 8.290 nan 0.000 0.313 266 S N 2.655 118.309 115.700 -0.076 0.000 2.474 266 S HA 0.561 5.031 4.470 0.000 0.000 0.276 266 S C -1.293 172.960 174.600 -0.579 0.000 1.227 266 S CA -0.673 57.374 58.200 -0.254 0.000 1.050 266 S CB 1.608 64.807 63.200 -0.002 0.000 0.939 266 S HN 0.116 nan 8.310 nan 0.000 0.490 267 P HA 0.003 nan 4.420 nan 0.000 0.230 267 P C 0.704 177.729 177.300 -0.458 0.000 1.158 267 P CA 0.481 62.870 63.100 -1.185 0.000 0.769 267 P CB 0.106 31.144 31.700 -1.104 0.000 0.807 268 S N -2.174 113.335 115.700 -0.318 0.000 2.582 268 S HA 0.076 4.546 4.470 0.000 0.000 0.234 268 S C 1.561 176.137 174.600 -0.039 0.000 0.961 268 S CA -0.290 57.872 58.200 -0.063 0.000 0.953 268 S CB -1.039 62.210 63.200 0.082 0.000 0.800 268 S HN -0.050 nan 8.310 nan 0.000 0.471 269 V N 2.107 122.009 119.914 -0.020 0.000 2.453 269 V HA -0.169 3.951 4.120 0.000 0.000 0.252 269 V C 2.579 178.737 176.094 0.106 0.000 1.068 269 V CA 2.078 64.382 62.300 0.007 0.000 1.070 269 V CB -1.125 30.595 31.823 -0.172 0.000 0.664 269 V HN 0.681 nan 8.190 nan 0.000 0.461 270 A N -0.817 122.097 122.820 0.157 0.000 2.125 270 A HA -0.198 4.122 4.320 0.000 0.000 0.219 270 A C 2.164 179.742 177.584 -0.010 0.000 1.156 270 A CA 1.756 53.884 52.037 0.151 0.000 0.671 270 A CB -0.461 18.583 19.000 0.074 0.000 0.794 270 A HN 0.654 nan 8.150 nan 0.000 0.459 271 K N -0.282 120.036 120.400 -0.138 0.000 2.155 271 K HA -0.089 4.231 4.320 0.000 0.000 0.203 271 K C 1.073 177.466 176.600 -0.344 0.000 1.052 271 K CA 1.363 57.421 56.287 -0.381 0.000 0.948 271 K CB -0.075 31.909 32.500 -0.859 0.000 0.728 271 K HN 0.491 nan 8.250 nan 0.000 0.448 272 D N -0.578 119.678 120.400 -0.240 0.000 2.183 272 D HA 0.015 4.656 4.640 0.000 0.000 0.205 272 D C 0.071 175.859 176.300 -0.855 0.000 0.962 272 D CA 0.958 54.730 54.000 -0.381 0.000 0.849 272 D CB 0.345 40.954 40.800 -0.319 0.000 0.978 272 D HN -0.019 nan 8.370 nan 0.000 0.488 273 F N 0.321 120.220 119.950 -0.084 0.000 2.588 273 F HA 0.214 4.741 4.527 0.000 0.000 0.314 273 F C 0.373 176.265 175.800 0.153 0.000 1.069 273 F CA -1.424 56.553 58.000 -0.039 0.000 0.931 273 F CB 0.943 39.887 39.000 -0.093 0.000 1.260 273 F HN -0.362 nan 8.300 nan 0.000 0.465 274 N N 4.516 123.374 118.700 0.263 0.000 2.429 274 N HA 0.071 4.811 4.740 0.000 0.000 0.271 274 N C -1.626 174.037 175.510 0.256 0.000 1.272 274 N CA -1.729 51.427 53.050 0.176 0.000 0.921 274 N CB 0.675 39.208 38.487 0.077 0.000 1.128 274 N HN 0.207 nan 8.380 nan 0.000 0.481 275 P HA -0.156 nan 4.420 nan 0.000 0.223 275 P C 0.196 177.313 177.300 -0.304 0.000 1.144 275 P CA 1.288 64.166 63.100 -0.371 0.000 0.783 275 P CB 0.263 31.817 31.700 -0.245 0.000 0.771 276 K N 0.121 120.477 120.400 -0.073 0.000 2.459 276 K HA 0.039 4.359 4.320 0.000 0.000 0.193 276 K C 1.890 178.524 176.600 0.057 0.000 1.030 276 K CA 1.012 57.295 56.287 -0.006 0.000 1.026 276 K CB -0.105 32.410 32.500 0.025 0.000 0.809 276 K HN 0.210 nan 8.250 nan 0.000 0.504 277 S N 0.222 116.005 115.700 0.139 0.000 2.575 277 S HA 0.100 4.570 4.470 0.000 0.000 0.215 277 S C 0.198 175.052 174.600 0.424 0.000 0.966 277 S CA -0.686 57.682 58.200 0.280 0.000 0.911 277 S CB -0.491 62.929 63.200 0.366 0.000 0.780 277 S HN 0.283 nan 8.310 nan 0.000 0.514 278 F N -2.129 117.915 119.950 0.157 0.000 2.773 278 F HA 0.719 5.246 4.527 0.000 0.000 0.314 278 F C -1.606 174.330 175.800 0.226 0.000 1.160 278 F CA -1.639 56.440 58.000 0.132 0.000 0.920 278 F CB 1.067 40.089 39.000 0.037 0.000 1.323 278 F HN -0.259 nan 8.300 nan 0.000 0.457 279 V N 2.798 122.947 119.914 0.393 0.000 2.368 279 V HA 0.246 4.366 4.120 0.000 0.000 0.266 279 V C -0.406 175.958 176.094 0.450 0.000 1.045 279 V CA -0.433 62.105 62.300 0.396 0.000 0.899 279 V CB 0.689 32.744 31.823 0.388 0.000 1.006 279 V HN 0.679 nan 8.190 nan 0.000 0.470 280 N N 4.955 123.812 118.700 0.262 0.000 2.469 280 N HA 0.152 4.893 4.740 0.000 0.000 0.239 280 N C 0.798 176.562 175.510 0.422 0.000 1.053 280 N CA -0.098 53.171 53.050 0.365 0.000 0.937 280 N CB 1.639 40.165 38.487 0.066 0.000 1.163 280 N HN 0.339 nan 8.380 nan 0.000 0.509 281 V N 3.332 123.447 119.914 0.335 0.000 2.469 281 V HA -0.228 3.892 4.120 0.000 0.000 0.251 281 V C 1.876 178.190 176.094 0.367 0.000 1.064 281 V CA 1.427 63.916 62.300 0.316 0.000 1.066 281 V CB -0.811 30.961 31.823 -0.084 0.000 0.667 281 V HN 0.731 nan 8.190 nan 0.000 0.461 282 H N -0.123 119.150 119.070 0.337 0.000 2.489 282 H HA -0.110 4.446 4.556 0.000 0.000 0.293 282 H C 1.749 177.161 175.328 0.140 0.000 1.066 282 H CA 1.418 57.602 56.048 0.226 0.000 1.305 282 H CB -0.139 29.672 29.762 0.080 0.000 1.386 282 H HN 0.475 nan 8.280 nan 0.000 0.551 283 D N -0.073 120.404 120.400 0.129 0.000 2.363 283 D HA 0.004 4.644 4.640 0.000 0.000 0.226 283 D C -0.068 175.973 176.300 -0.431 0.000 1.020 283 D CA 0.366 54.241 54.000 -0.208 0.000 0.892 283 D CB -0.153 40.388 40.800 -0.431 0.000 0.900 283 D HN 0.146 nan 8.370 nan 0.000 0.531 284 F N -0.107 119.926 119.950 0.138 0.000 2.523 284 F HA 0.322 4.849 4.527 0.000 0.000 0.329 284 F C 1.692 177.581 175.800 0.147 0.000 1.061 284 F CA -1.017 57.060 58.000 0.128 0.000 0.967 284 F CB 1.479 40.578 39.000 0.165 0.000 1.218 284 F HN -0.470 nan 8.300 nan 0.000 0.480 285 K N 0.496 121.071 120.400 0.292 0.000 2.148 285 K HA -0.081 4.239 4.320 0.000 0.000 0.204 285 K C -0.256 176.459 176.600 0.192 0.000 1.050 285 K CA 1.238 57.640 56.287 0.192 0.000 0.942 285 K CB -0.301 32.278 32.500 0.132 0.000 0.724 285 K HN 0.740 nan 8.250 nan 0.000 0.446 286 N N -2.421 116.429 118.700 0.250 0.000 2.934 286 N HA 0.118 4.859 4.740 0.000 0.000 0.253 286 N C 0.142 175.879 175.510 0.378 0.000 1.466 286 N CA -0.784 52.382 53.050 0.193 0.000 0.858 286 N CB -0.168 38.371 38.487 0.088 0.000 1.459 286 N HN -0.236 nan 8.380 nan 0.000 0.532 287 F N -0.802 119.232 119.950 0.139 0.000 2.186 287 F HA -0.123 4.404 4.527 0.000 0.000 0.299 287 F C 1.660 177.461 175.800 0.002 0.000 1.090 287 F CA 1.046 59.140 58.000 0.156 0.000 1.307 287 F CB 0.079 39.164 39.000 0.143 0.000 1.019 287 F HN 0.616 nan 8.300 nan 0.000 0.489 288 D N 0.484 120.980 120.400 0.159 0.000 2.149 288 D HA -0.190 4.450 4.640 0.000 0.000 0.198 288 D C 1.872 178.172 176.300 -0.000 0.000 0.990 288 D CA 1.383 55.398 54.000 0.025 0.000 0.839 288 D CB -0.017 40.793 40.800 0.017 0.000 0.948 288 D HN 0.271 nan 8.370 nan 0.000 0.460 289 E N -0.363 119.864 120.200 0.045 0.000 2.106 289 E HA -0.121 4.229 4.350 0.000 0.000 0.192 289 E C 2.092 178.485 176.600 -0.345 0.000 0.984 289 E CA 0.803 57.201 56.400 -0.004 0.000 0.806 289 E CB -0.104 29.712 29.700 0.193 0.000 0.750 289 E HN 0.363 nan 8.360 nan 0.000 0.458 290 A N 0.968 123.511 122.820 -0.462 0.000 1.930 290 A HA -0.136 4.184 4.320 0.000 0.000 0.217 290 A C 2.110 179.513 177.584 -0.302 0.000 1.175 290 A CA 0.903 52.428 52.037 -0.853 0.000 0.627 290 A CB -0.411 18.435 19.000 -0.256 0.000 0.815 290 A HN 0.131 nan 8.150 nan 0.000 0.443 291 I N -0.186 120.283 120.570 -0.168 0.000 2.353 291 I HA -0.188 3.982 4.170 0.000 0.000 0.248 291 I C 1.578 177.633 176.117 -0.102 0.000 1.119 291 I CA 1.141 62.341 61.300 -0.167 0.000 1.417 291 I CB -0.274 37.567 38.000 -0.264 0.000 1.078 291 I HN 0.207 nan 8.210 nan 0.000 0.421 292 D N -0.065 120.293 120.400 -0.070 0.000 2.178 292 D HA -0.221 4.419 4.640 0.000 0.000 0.202 292 D C 1.868 178.236 176.300 0.112 0.000 0.974 292 D CA 1.179 55.188 54.000 0.014 0.000 0.841 292 D CB -0.205 40.612 40.800 0.028 0.000 0.953 292 D HN 0.330 nan 8.370 nan 0.000 0.478 293 Y N 1.261 121.501 120.300 -0.100 0.000 2.220 293 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 293 Y C 2.097 178.070 175.900 0.123 0.000 1.129 293 Y CA 0.780 58.891 58.100 0.018 0.000 1.161 293 Y CB -0.419 37.998 38.460 -0.072 0.000 0.997 293 Y HN -0.100 nan 8.280 nan 0.000 0.522 294 I N 0.169 120.687 120.570 -0.086 0.000 2.252 294 I HA -0.304 3.866 4.170 0.000 0.000 0.245 294 I C 2.537 178.604 176.117 -0.082 0.000 1.102 294 I CA 1.698 62.868 61.300 -0.218 0.000 1.385 294 I CB -0.393 37.451 38.000 -0.260 0.000 1.064 294 I HN 0.101 nan 8.210 nan 0.000 0.414 295 K N 0.478 120.869 120.400 -0.014 0.000 2.097 295 K HA -0.269 4.051 4.320 0.000 0.000 0.206 295 K C 2.349 179.044 176.600 0.159 0.000 1.049 295 K CA 1.616 57.928 56.287 0.041 0.000 0.933 295 K CB -0.290 32.213 32.500 0.005 0.000 0.717 295 K HN 0.261 nan 8.250 nan 0.000 0.442 296 Y N 1.294 121.642 120.300 0.081 0.000 2.145 296 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 296 Y C 1.698 177.737 175.900 0.232 0.000 1.145 296 Y CA 1.673 59.860 58.100 0.144 0.000 1.148 296 Y CB -0.157 38.340 38.460 0.062 0.000 0.981 296 Y HN -0.008 nan 8.280 nan 0.000 0.507 297 L N -0.586 120.732 121.223 0.159 0.000 2.131 297 L HA -0.276 4.064 4.340 0.000 0.000 0.210 297 L C 2.525 179.653 176.870 0.429 0.000 1.092 297 L CA 1.792 56.784 54.840 0.252 0.000 0.759 297 L CB -0.783 41.478 42.059 0.337 0.000 0.903 297 L HN 0.436 nan 8.230 nan 0.000 0.435 298 H N -0.353 118.901 119.070 0.306 0.000 2.524 298 H HA -0.080 4.476 4.556 0.000 0.000 0.282 298 H C 1.439 176.770 175.328 0.005 0.000 1.016 298 H CA 1.385 57.585 56.048 0.254 0.000 1.270 298 H CB 0.485 30.355 29.762 0.180 0.000 1.394 298 H HN 0.390 nan 8.280 nan 0.000 0.568 299 T N -2.749 111.784 114.554 -0.035 0.000 3.132 299 T HA 0.128 4.478 4.350 0.000 0.000 0.274 299 T C -0.032 174.390 174.700 -0.464 0.000 1.011 299 T CA -0.511 61.436 62.100 -0.256 0.000 0.899 299 T CB -0.097 68.637 68.868 -0.223 0.000 1.089 299 T HN 0.287 nan 8.240 nan 0.000 0.543 300 H N 2.010 120.921 119.070 -0.265 0.000 2.716 300 H HA 0.271 4.827 4.556 0.000 0.000 0.260 300 H C 0.973 176.245 175.328 -0.095 0.000 1.280 300 H CA -0.484 55.404 56.048 -0.267 0.000 1.506 300 H CB 1.571 30.980 29.762 -0.588 0.000 1.514 300 H HN 0.385 nan 8.280 nan 0.000 0.502 301 K N 1.353 121.734 120.400 -0.032 0.000 2.127 301 K HA -0.203 4.117 4.320 0.000 0.000 0.208 301 K C 0.783 177.463 176.600 0.133 0.000 1.047 301 K CA 1.593 57.905 56.287 0.042 0.000 0.927 301 K CB 0.209 32.701 32.500 -0.014 0.000 0.716 301 K HN 0.199 nan 8.250 nan 0.000 0.450 302 N N 1.087 119.856 118.700 0.115 0.000 2.216 302 N HA -0.051 4.689 4.740 0.000 0.000 0.183 302 N C 1.939 177.540 175.510 0.152 0.000 1.017 302 N CA 1.369 54.500 53.050 0.136 0.000 0.861 302 N CB -0.306 38.254 38.487 0.122 0.000 0.986 302 N HN 0.427 nan 8.380 nan 0.000 0.428 303 A N 0.623 123.548 122.820 0.175 0.000 1.902 303 A HA -0.193 4.127 4.320 0.000 0.000 0.217 303 A C 2.143 179.819 177.584 0.152 0.000 1.181 303 A CA 1.082 53.242 52.037 0.205 0.000 0.623 303 A CB -1.006 18.170 19.000 0.293 0.000 0.818 303 A HN 0.400 nan 8.150 nan 0.000 0.443 304 Y N 0.535 120.858 120.300 0.038 0.000 2.097 304 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 304 Y C 1.999 177.825 175.900 -0.123 0.000 1.152 304 Y CA 2.096 60.174 58.100 -0.036 0.000 1.136 304 Y CB -0.325 38.100 38.460 -0.057 0.000 0.975 304 Y HN 0.212 nan 8.280 nan 0.000 0.498 305 L N -0.124 121.077 121.223 -0.037 0.000 2.083 305 L HA -0.229 4.111 4.340 0.000 0.000 0.209 305 L C 2.143 178.899 176.870 -0.190 0.000 1.083 305 L CA 1.380 56.088 54.840 -0.220 0.000 0.752 305 L CB -0.657 41.476 42.059 0.124 0.000 0.899 305 L HN 0.262 nan 8.230 nan 0.000 0.433 306 D N -0.140 120.261 120.400 0.001 0.000 2.104 306 D HA -0.262 4.378 4.640 0.000 0.000 0.194 306 D C 2.136 178.426 176.300 -0.016 0.000 0.994 306 D CA 1.529 55.565 54.000 0.060 0.000 0.830 306 D CB -0.109 40.747 40.800 0.093 0.000 0.959 306 D HN 0.298 nan 8.370 nan 0.000 0.452 307 M N 0.139 119.682 119.600 -0.094 0.000 2.086 307 M HA -0.163 4.317 4.480 0.000 0.000 0.261 307 M C 2.138 178.322 176.300 -0.193 0.000 1.067 307 M CA 1.069 56.313 55.300 -0.093 0.000 1.116 307 M CB -0.052 32.493 32.600 -0.090 0.000 1.348 307 M HN 0.020 nan 8.290 nan 0.000 0.407 308 L N -0.171 120.761 121.223 -0.486 0.000 2.129 308 L HA -0.222 4.118 4.340 0.000 0.000 0.212 308 L C 1.377 178.014 176.870 -0.388 0.000 1.087 308 L CA 1.923 56.388 54.840 -0.625 0.000 0.757 308 L CB -0.614 40.794 42.059 -1.085 0.000 0.896 308 L HN 0.405 nan 8.230 nan 0.000 0.434 309 Y N -0.976 119.269 120.300 -0.091 0.000 2.462 309 Y HA 0.254 4.804 4.550 0.000 0.000 0.261 309 Y C 1.173 177.069 175.900 -0.007 0.000 1.146 309 Y CA -1.039 57.046 58.100 -0.024 0.000 1.283 309 Y CB -0.424 38.039 38.460 0.004 0.000 1.090 309 Y HN 0.075 nan 8.280 nan 0.000 0.526 310 E N 1.456 121.726 120.200 0.117 0.000 2.415 310 E HA -0.112 4.238 4.350 0.000 0.000 0.262 310 E C -0.225 176.403 176.600 0.047 0.000 1.038 310 E CA -0.075 56.373 56.400 0.080 0.000 0.921 310 E CB 0.489 30.232 29.700 0.072 0.000 0.950 310 E HN 0.351 nan 8.360 nan 0.000 0.438 311 N N 2.779 121.483 118.700 0.006 0.000 2.454 311 N HA -0.036 4.704 4.740 0.000 0.000 0.260 311 N C -1.782 173.671 175.510 -0.095 0.000 1.218 311 N CA -1.087 51.927 53.050 -0.060 0.000 0.904 311 N CB 0.800 39.240 38.487 -0.078 0.000 1.065 311 N HN 0.095 nan 8.380 nan 0.000 0.462 312 P HA -0.084 nan 4.420 nan 0.000 0.218 312 P C -0.438 176.800 177.300 -0.104 0.000 1.149 312 P CA 1.041 63.902 63.100 -0.398 0.000 0.817 312 P CB 0.319 31.421 31.700 -0.996 0.000 0.785 313 L N -0.997 120.105 121.223 -0.201 0.000 2.375 313 L HA 0.235 4.575 4.340 0.000 0.000 0.268 313 L C 0.598 177.290 176.870 -0.298 0.000 1.058 313 L CA -0.894 53.762 54.840 -0.308 0.000 0.803 313 L CB 0.576 42.338 42.059 -0.495 0.000 1.212 313 L HN -0.198 nan 8.230 nan 0.000 0.451 314 N N -0.432 117.995 118.700 -0.455 0.000 2.444 314 N HA 0.318 5.058 4.740 0.000 0.000 0.255 314 N C -0.574 174.662 175.510 -0.458 0.000 1.255 314 N CA -0.105 52.701 53.050 -0.407 0.000 0.933 314 N CB 0.872 39.064 38.487 -0.491 0.000 1.143 314 N HN 0.662 nan 8.380 nan 0.000 0.453 315 T N -1.366 113.124 114.554 -0.106 0.000 2.907 315 T HA 0.628 4.978 4.350 0.000 0.000 0.292 315 T C -1.020 173.832 174.700 0.253 0.000 1.043 315 T CA -0.917 61.216 62.100 0.055 0.000 1.003 315 T CB 1.259 70.132 68.868 0.007 0.000 1.084 315 T HN 0.297 nan 8.240 nan 0.000 0.483 316 L N 1.736 123.115 121.223 0.259 0.000 2.406 316 L HA 0.600 4.940 4.340 0.000 0.000 0.272 316 L C -1.012 175.902 176.870 0.073 0.000 0.980 316 L CA 0.205 55.132 54.840 0.144 0.000 0.831 316 L CB 1.156 43.240 42.059 0.043 0.000 1.253 316 L HN 0.816 nan 8.230 nan 0.000 0.406 317 D N 4.096 124.524 120.400 0.045 0.000 2.746 317 D HA -0.175 4.465 4.640 0.000 0.000 0.236 317 D C 1.119 177.436 176.300 0.028 0.000 1.129 317 D CA 1.605 55.622 54.000 0.027 0.000 0.691 317 D CB -1.304 39.506 40.800 0.017 0.000 1.077 317 D HN 1.341 nan 8.370 nan 0.000 0.432 318 G N -0.536 108.283 108.800 0.032 0.000 2.205 318 G HA2 -0.403 3.557 3.960 0.000 0.000 0.269 318 G HA3 -0.403 3.557 3.960 0.000 0.000 0.269 318 G C 0.227 175.136 174.900 0.016 0.000 0.977 318 G CA 1.055 46.167 45.100 0.020 0.000 0.652 318 G HN 0.520 nan 8.290 nan 0.000 0.539 319 K N 0.718 121.139 120.400 0.035 0.000 2.234 319 K HA 0.673 4.993 4.320 0.000 0.000 0.277 319 K C 0.564 177.195 176.600 0.052 0.000 1.038 319 K CA -0.042 56.265 56.287 0.032 0.000 0.888 319 K CB 1.787 34.311 32.500 0.041 0.000 1.091 319 K HN 0.420 nan 8.250 nan 0.000 0.467 320 A N 3.295 126.099 122.820 -0.027 0.000 2.462 320 A HA 0.281 4.601 4.320 0.000 0.000 0.243 320 A C -0.682 176.850 177.584 -0.088 0.000 1.076 320 A CA 0.065 52.025 52.037 -0.128 0.000 0.773 320 A CB -0.263 18.612 19.000 -0.208 0.000 1.010 320 A HN 0.740 nan 8.150 nan 0.000 0.493 321 Y N -1.004 119.176 120.300 -0.200 0.000 2.562 321 Y HA 0.740 5.290 4.550 0.000 0.000 0.345 321 Y C -1.133 174.611 175.900 -0.259 0.000 1.045 321 Y CA -1.939 56.059 58.100 -0.170 0.000 1.028 321 Y CB 0.904 39.344 38.460 -0.034 0.000 1.297 321 Y HN 0.456 nan 8.280 nan 0.000 0.463 322 F N 2.262 122.326 119.950 0.190 0.000 2.385 322 F HA 0.277 4.804 4.527 0.000 0.000 0.336 322 F C 0.069 176.078 175.800 0.348 0.000 1.100 322 F CA -0.758 57.333 58.000 0.153 0.000 1.116 322 F CB 0.643 39.764 39.000 0.201 0.000 1.166 322 F HN 0.623 nan 8.300 nan 0.000 0.511 323 Y N 3.603 124.108 120.300 0.342 0.000 2.810 323 Y HA -0.083 4.467 4.550 0.000 0.000 0.332 323 Y C 0.890 176.937 175.900 0.245 0.000 1.243 323 Y CA -0.108 58.191 58.100 0.331 0.000 1.537 323 Y CB 0.074 38.661 38.460 0.211 0.000 1.265 323 Y HN 0.740 nan 8.280 nan 0.000 0.572 324 Q N 3.174 122.768 119.800 -0.343 0.000 2.480 324 Q HA -0.394 3.946 4.340 0.000 0.000 0.265 324 Q C -0.177 175.762 176.000 -0.102 0.000 1.072 324 Q CA 0.789 56.379 55.803 -0.355 0.000 1.018 324 Q CB -1.458 26.973 28.738 -0.512 0.000 1.433 324 Q HN 0.904 nan 8.270 nan 0.000 0.513 325 N N -0.689 118.039 118.700 0.047 0.000 2.705 325 N HA -0.202 4.538 4.740 0.000 0.000 0.255 325 N C -0.271 175.280 175.510 0.068 0.000 1.008 325 N CA 1.089 54.206 53.050 0.111 0.000 0.742 325 N CB -0.819 37.700 38.487 0.052 0.000 0.906 325 N HN 0.344 nan 8.380 nan 0.000 0.541 326 L N 0.708 121.958 121.223 0.046 0.000 2.525 326 L HA 0.243 4.583 4.340 0.000 0.000 0.278 326 L C 0.756 177.554 176.870 -0.120 0.000 1.218 326 L CA 0.506 55.249 54.840 -0.161 0.000 0.878 326 L CB 0.550 42.389 42.059 -0.366 0.000 1.127 326 L HN 0.481 nan 8.230 nan 0.000 0.492 327 S N 3.076 118.716 115.700 -0.100 0.000 2.615 327 S HA 0.345 4.815 4.470 0.000 0.000 0.268 327 S C 0.699 175.472 174.600 0.288 0.000 1.146 327 S CA -0.723 57.554 58.200 0.130 0.000 0.818 327 S CB -0.158 63.122 63.200 0.133 0.000 1.111 327 S HN 0.480 nan 8.310 nan 0.000 0.465 328 F N 1.199 121.210 119.950 0.101 0.000 2.171 328 F HA -0.045 4.482 4.527 0.000 0.000 0.300 328 F C 2.522 178.352 175.800 0.051 0.000 1.090 328 F CA 1.097 59.151 58.000 0.090 0.000 1.293 328 F CB -0.105 38.931 39.000 0.060 0.000 1.013 328 F HN 0.555 nan 8.300 nan 0.000 0.486 329 K N 0.364 120.901 120.400 0.228 0.000 2.097 329 K HA -0.204 4.116 4.320 0.000 0.000 0.205 329 K C 1.953 178.622 176.600 0.115 0.000 1.050 329 K CA 1.143 57.511 56.287 0.134 0.000 0.938 329 K CB -0.176 32.378 32.500 0.090 0.000 0.718 329 K HN 0.119 nan 8.250 nan 0.000 0.442 330 K N 1.225 121.685 120.400 0.099 0.000 2.057 330 K HA -0.111 4.209 4.320 0.000 0.000 0.207 330 K C 1.958 178.622 176.600 0.108 0.000 1.049 330 K CA 1.195 57.524 56.287 0.070 0.000 0.931 330 K CB 0.003 32.507 32.500 0.006 0.000 0.714 330 K HN 0.062 nan 8.250 nan 0.000 0.440 331 I N 0.901 121.539 120.570 0.112 0.000 2.252 331 I HA -0.263 3.907 4.170 0.000 0.000 0.245 331 I C 2.144 178.451 176.117 0.316 0.000 1.102 331 I CA 0.896 62.309 61.300 0.189 0.000 1.385 331 I CB -0.130 37.934 38.000 0.106 0.000 1.064 331 I HN 0.163 nan 8.210 nan 0.000 0.414 332 L N 0.512 121.855 121.223 0.199 0.000 2.093 332 L HA -0.162 4.178 4.340 0.000 0.000 0.208 332 L C 2.840 179.836 176.870 0.210 0.000 1.085 332 L CA 1.230 56.187 54.840 0.194 0.000 0.755 332 L CB -0.616 41.500 42.059 0.096 0.000 0.904 332 L HN 0.226 nan 8.230 nan 0.000 0.435 333 A N -0.302 122.618 122.820 0.167 0.000 1.933 333 A HA -0.263 4.057 4.320 0.000 0.000 0.218 333 A C 2.151 179.821 177.584 0.144 0.000 1.175 333 A CA 1.400 53.515 52.037 0.130 0.000 0.628 333 A CB -0.772 18.290 19.000 0.103 0.000 0.814 333 A HN 0.398 nan 8.150 nan 0.000 0.444 334 F N -0.443 119.519 119.950 0.021 0.000 2.102 334 F HA -0.135 4.392 4.527 0.000 0.000 0.298 334 F C 1.851 177.537 175.800 -0.189 0.000 1.105 334 F CA 1.646 59.593 58.000 -0.088 0.000 1.239 334 F CB -0.418 38.512 39.000 -0.115 0.000 0.991 334 F HN 0.214 nan 8.300 nan 0.000 0.474 335 F N 0.678 120.625 119.950 -0.006 0.000 2.234 335 F HA -0.092 4.435 4.527 0.000 0.000 0.299 335 F C 2.479 178.184 175.800 -0.158 0.000 1.087 335 F CA 1.568 59.467 58.000 -0.168 0.000 1.340 335 F CB -0.596 38.362 39.000 -0.069 0.000 1.031 335 F HN -0.092 nan 8.300 nan 0.000 0.500 336 K N -0.048 120.417 120.400 0.107 0.000 2.057 336 K HA -0.156 4.164 4.320 0.000 0.000 0.207 336 K C 1.910 178.485 176.600 -0.043 0.000 1.049 336 K CA 1.848 58.181 56.287 0.075 0.000 0.931 336 K CB -0.248 32.301 32.500 0.081 0.000 0.714 336 K HN 0.128 nan 8.250 nan 0.000 0.440 337 T N 1.484 115.968 114.554 -0.117 0.000 2.746 337 T HA -0.100 4.250 4.350 0.000 0.000 0.267 337 T C 1.812 176.358 174.700 -0.258 0.000 1.039 337 T CA 1.422 63.431 62.100 -0.153 0.000 1.142 337 T CB -0.142 68.638 68.868 -0.148 0.000 0.866 337 T HN 0.180 nan 8.240 nan 0.000 0.444 338 I N 0.725 120.978 120.570 -0.529 0.000 2.163 338 I HA -0.169 4.001 4.170 0.000 0.000 0.243 338 I C 2.244 178.164 176.117 -0.329 0.000 1.085 338 I CA 1.388 62.238 61.300 -0.749 0.000 1.347 338 I CB -0.359 36.963 38.000 -1.130 0.000 1.044 338 I HN 0.205 nan 8.210 nan 0.000 0.408 339 L N 0.035 121.133 121.223 -0.207 0.000 2.141 339 L HA -0.177 4.163 4.340 0.000 0.000 0.209 339 L C 2.231 179.071 176.870 -0.050 0.000 1.094 339 L CA 1.322 56.106 54.840 -0.093 0.000 0.763 339 L CB -0.466 41.563 42.059 -0.051 0.000 0.908 339 L HN 0.266 nan 8.230 nan 0.000 0.437 340 E N -0.678 119.494 120.200 -0.047 0.000 2.385 340 E HA -0.052 4.298 4.350 0.000 0.000 0.194 340 E C 0.389 176.977 176.600 -0.021 0.000 1.013 340 E CA -0.138 56.248 56.400 -0.023 0.000 0.866 340 E CB 0.044 29.736 29.700 -0.013 0.000 0.832 340 E HN 0.249 nan 8.360 nan 0.000 0.500 341 N N 1.614 120.301 118.700 -0.022 0.000 2.422 341 N HA -0.014 4.726 4.740 0.000 0.000 0.264 341 N C -0.379 175.129 175.510 -0.004 0.000 1.063 341 N CA 0.051 53.106 53.050 0.008 0.000 0.959 341 N CB 0.921 39.455 38.487 0.077 0.000 1.087 341 N HN -0.154 nan 8.380 nan 0.000 0.483 342 D N 1.594 121.971 120.400 -0.039 0.000 2.340 342 D HA 0.034 4.674 4.640 0.000 0.000 0.217 342 D C -0.173 176.046 176.300 -0.135 0.000 1.081 342 D CA 0.296 54.259 54.000 -0.061 0.000 0.842 342 D CB 0.126 40.895 40.800 -0.051 0.000 0.934 342 D HN 0.439 nan 8.370 nan 0.000 0.511 343 T N 1.323 115.746 114.554 -0.218 0.000 2.916 343 T HA 0.201 4.551 4.350 0.000 0.000 0.303 343 T C 0.872 175.225 174.700 -0.578 0.000 1.025 343 T CA 0.010 61.851 62.100 -0.431 0.000 1.142 343 T CB 1.073 69.541 68.868 -0.668 0.000 0.947 343 T HN -0.027 nan 8.240 nan 0.000 0.544 344 I N 3.669 123.931 120.570 -0.514 0.000 2.304 344 I HA 0.207 4.377 4.170 0.000 0.000 0.291 344 I C 0.227 175.986 176.117 -0.597 0.000 1.018 344 I CA -0.328 60.651 61.300 -0.535 0.000 1.260 344 I CB 0.887 38.605 38.000 -0.469 0.000 1.390 344 I HN 0.810 nan 8.210 nan 0.000 0.475 345 Y N 4.164 124.263 120.300 -0.334 0.000 2.479 345 Y HA 0.011 4.561 4.550 0.000 0.000 0.283 345 Y C 1.537 177.319 175.900 -0.197 0.000 1.109 345 Y CA -0.257 57.687 58.100 -0.260 0.000 1.239 345 Y CB 0.070 38.347 38.460 -0.304 0.000 1.108 345 Y HN 0.554 nan 8.280 nan 0.000 0.548 346 H N 0.142 119.236 119.070 0.041 0.000 2.771 346 H HA 0.009 4.565 4.556 0.000 0.000 0.364 346 H C -0.720 174.578 175.328 -0.049 0.000 1.133 346 H CA -0.611 55.433 56.048 -0.006 0.000 1.423 346 H CB 0.483 30.214 29.762 -0.052 0.000 1.425 346 H HN 0.071 nan 8.280 nan 0.000 0.606 347 D N 1.654 122.137 120.400 0.138 0.000 2.502 347 D HA -0.101 4.539 4.640 0.000 0.000 0.249 347 D C 0.228 176.577 176.300 0.082 0.000 1.188 347 D CA 0.613 54.636 54.000 0.038 0.000 0.890 347 D CB -0.062 40.736 40.800 -0.004 0.000 1.140 347 D HN 0.509 nan 8.370 nan 0.000 0.505 348 N N 3.199 121.857 118.700 -0.070 0.000 3.091 348 N HA 0.158 4.898 4.740 0.000 0.000 0.255 348 N C -2.472 172.846 175.510 -0.319 0.000 1.204 348 N CA -1.635 51.337 53.050 -0.130 0.000 0.990 348 N CB 0.546 38.895 38.487 -0.229 0.000 1.260 348 N HN 0.107 nan 8.380 nan 0.000 0.502 349 P HA 0.114 nan 4.420 nan 0.000 0.266 349 P C -0.680 176.612 177.300 -0.014 0.000 1.419 349 P CA -0.180 62.836 63.100 -0.140 0.000 1.112 349 P CB -0.374 31.274 31.700 -0.086 0.000 1.438 350 F N 2.992 122.955 119.950 0.022 0.000 2.496 350 F HA 0.150 4.677 4.527 0.000 0.000 0.344 350 F C 1.466 177.281 175.800 0.026 0.000 1.155 350 F CA -0.724 57.294 58.000 0.029 0.000 1.302 350 F CB 0.053 39.067 39.000 0.022 0.000 1.159 350 F HN 0.230 nan 8.300 nan 0.000 0.595 351 I N 0.000 120.712 120.570 0.237 0.000 2.984 351 I HA 0.000 4.170 4.170 0.000 0.000 0.288 351 I CA 0.000 61.383 61.300 0.138 0.000 1.566 351 I CB 0.000 38.072 38.000 0.120 0.000 1.214 351 I HN 0.000 nan 8.210 nan 0.000 0.494