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_A 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 NDTIYHDNP 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 0.000 176.418 176.300 0.196 0.000 1.140 1 M CA 0.000 55.461 55.300 0.268 0.000 0.988 1 M CB 0.000 32.731 32.600 0.218 0.000 1.302 2 F N 1.675 121.677 119.950 0.086 0.000 2.234 2 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 2 F C 1.887 177.567 175.800 -0.201 0.000 1.089 2 F CA 2.028 59.936 58.000 -0.153 0.000 1.343 2 F CB 0.171 38.895 39.000 -0.460 0.000 1.040 2 F HN 0.798 nan 8.300 nan 0.000 0.498 3 Q N 1.387 121.165 119.800 -0.036 0.000 2.133 3 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 3 Q C -0.884 174.997 176.000 -0.198 0.000 0.991 3 Q CA 2.646 58.401 55.803 -0.080 0.000 0.867 3 Q CB -1.577 27.238 28.738 0.128 0.000 0.911 3 Q HN 0.266 nan 8.270 nan 0.000 0.417 4 P HA -0.098 nan 4.420 nan 0.000 0.222 4 P C 1.229 178.363 177.300 -0.277 0.000 1.153 4 P CA 0.731 63.723 63.100 -0.179 0.000 0.798 4 P CB -0.039 31.584 31.700 -0.128 0.000 0.796 5 L N -0.197 120.776 121.223 -0.416 0.000 2.109 5 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 5 L C 2.240 178.859 176.870 -0.418 0.000 1.086 5 L CA 1.516 56.088 54.840 -0.447 0.000 0.760 5 L CB -1.733 40.007 42.059 -0.532 0.000 0.910 5 L HN -0.164 nan 8.230 nan 0.000 0.437 6 L N -0.387 120.416 121.223 -0.700 0.000 2.093 6 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 6 L C 1.980 178.762 176.870 -0.146 0.000 1.085 6 L CA 1.752 56.311 54.840 -0.468 0.000 0.755 6 L CB -0.938 40.806 42.059 -0.524 0.000 0.904 6 L HN 0.286 nan 8.230 nan 0.000 0.435 7 D N 0.050 120.356 120.400 -0.156 0.000 2.097 7 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 7 D C 2.225 178.499 176.300 -0.044 0.000 0.989 7 D CA 1.608 55.561 54.000 -0.078 0.000 0.827 7 D CB -0.278 40.474 40.800 -0.080 0.000 0.966 7 D HN 0.478 nan 8.370 nan 0.000 0.456 8 A N 0.234 123.009 122.820 -0.075 0.000 1.908 8 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 8 A C 2.223 179.939 177.584 0.220 0.000 1.181 8 A CA 1.444 53.452 52.037 -0.048 0.000 0.627 8 A CB -1.109 17.704 19.000 -0.313 0.000 0.818 8 A HN 0.337 nan 8.150 nan 0.000 0.445 9 Y N 0.675 121.106 120.300 0.218 0.000 2.128 9 Y HA -0.196 4.353 4.550 -0.000 0.000 0.284 9 Y C 2.370 178.316 175.900 0.075 0.000 1.154 9 Y CA 1.971 60.263 58.100 0.321 0.000 1.149 9 Y CB -0.535 37.992 38.460 0.112 0.000 0.976 9 Y HN 0.054 nan 8.280 nan 0.000 0.505 10 V N 0.797 120.637 119.914 -0.123 0.000 2.392 10 V HA -0.275 3.844 4.120 -0.000 0.000 0.249 10 V C 2.329 178.316 176.094 -0.179 0.000 1.059 10 V CA 2.231 64.422 62.300 -0.182 0.000 1.051 10 V CB -0.549 31.255 31.823 -0.032 0.000 0.658 10 V HN 0.413 nan 8.190 nan 0.000 0.455 11 E N 0.484 120.631 120.200 -0.088 0.000 2.106 11 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 11 E C 2.467 179.016 176.600 -0.086 0.000 0.984 11 E CA 1.506 57.870 56.400 -0.060 0.000 0.806 11 E CB -0.446 29.250 29.700 -0.007 0.000 0.750 11 E HN 0.755 nan 8.360 nan 0.000 0.458 12 S N 0.260 115.924 115.700 -0.060 0.000 2.507 12 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 12 S C 1.769 176.189 174.600 -0.301 0.000 0.988 12 S CA 0.766 58.949 58.200 -0.029 0.000 0.944 12 S CB 0.078 63.388 63.200 0.184 0.000 0.762 12 S HN 0.185 nan 8.310 nan 0.000 0.526 13 A N 0.870 123.298 122.820 -0.653 0.000 2.308 13 A HA 0.480 4.800 4.320 -0.000 0.000 0.217 13 A C 0.996 178.198 177.584 -0.637 0.000 1.216 13 A CA 0.070 51.295 52.037 -1.353 0.000 0.864 13 A CB -0.248 17.945 19.000 -1.344 0.000 0.902 13 A HN 0.465 nan 8.150 nan 0.000 0.499 14 S N 1.329 116.855 115.700 -0.291 0.000 2.481 14 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 14 S C -0.069 174.499 174.600 -0.053 0.000 1.247 14 S CA -0.331 57.793 58.200 -0.126 0.000 1.053 14 S CB -0.391 62.765 63.200 -0.073 0.000 0.925 14 S HN 0.625 nan 8.310 nan 0.000 0.491 15 I N 0.799 121.358 120.570 -0.019 0.000 3.095 15 I HA 0.659 4.829 4.170 -0.000 0.000 0.310 15 I C -1.011 175.103 176.117 -0.006 0.000 1.196 15 I CA -1.509 59.799 61.300 0.013 0.000 0.985 15 I CB 1.688 39.724 38.000 0.059 0.000 1.250 15 I HN 0.320 nan 8.210 nan 0.000 0.446 16 E N 2.152 122.346 120.200 -0.010 0.000 2.413 16 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 16 E C -0.722 175.859 176.600 -0.031 0.000 1.015 16 E CA -0.222 56.166 56.400 -0.020 0.000 0.916 16 E CB 0.396 30.083 29.700 -0.022 0.000 0.947 16 E HN 0.389 nan 8.360 nan 0.000 0.440 17 K N 2.391 122.773 120.400 -0.031 0.000 2.276 17 K HA 0.148 4.468 4.320 -0.000 0.000 0.283 17 K C -0.082 176.488 176.600 -0.050 0.000 1.044 17 K CA -0.306 55.956 56.287 -0.041 0.000 0.944 17 K CB 0.561 33.042 32.500 -0.031 0.000 1.012 17 K HN 0.559 nan 8.250 nan 0.000 0.472 18 M N 3.121 122.680 119.600 -0.068 0.000 2.245 18 M HA 0.113 4.592 4.480 -0.000 0.000 0.344 18 M C -0.497 175.767 176.300 -0.061 0.000 1.170 18 M CA 0.020 55.274 55.300 -0.078 0.000 1.135 18 M CB 0.762 33.296 32.600 -0.111 0.000 1.574 18 M HN 0.722 nan 8.290 nan 0.000 0.452 19 A N 3.406 126.193 122.820 -0.055 0.000 2.309 19 A HA 0.424 4.744 4.320 -0.000 0.000 0.290 19 A C 0.631 178.191 177.584 -0.041 0.000 1.206 19 A CA -0.172 51.840 52.037 -0.042 0.000 0.850 19 A CB 0.017 18.995 19.000 -0.035 0.000 1.118 19 A HN 1.052 nan 8.150 nan 0.000 0.523 20 S N 1.395 117.074 115.700 -0.034 0.000 3.587 20 S HA -0.169 4.301 4.470 -0.000 0.000 0.337 20 S C 0.194 174.777 174.600 -0.029 0.000 1.119 20 S CA 1.427 59.611 58.200 -0.028 0.000 0.976 20 S CB -1.755 61.432 63.200 -0.022 0.000 0.922 20 S HN 1.071 nan 8.310 nan 0.000 0.503 21 K N -1.132 119.246 120.400 -0.038 0.000 3.974 21 K HA -0.190 4.130 4.320 -0.000 0.000 0.280 21 K C 0.024 176.602 176.600 -0.037 0.000 0.949 21 K CA 0.864 57.128 56.287 -0.038 0.000 0.817 21 K CB -2.408 30.076 32.500 -0.026 0.000 1.535 21 K HN 0.735 nan 8.250 nan 0.000 0.444 22 S N -1.708 113.963 115.700 -0.048 0.000 2.751 22 S HA 0.234 4.703 4.470 -0.000 0.000 0.247 22 S C -2.427 172.138 174.600 -0.059 0.000 1.103 22 S CA -1.083 57.091 58.200 -0.043 0.000 1.090 22 S CB 0.428 63.605 63.200 -0.039 0.000 0.928 22 S HN 0.114 nan 8.310 nan 0.000 0.502 23 P HA 0.259 nan 4.420 nan 0.000 0.270 23 P C -2.409 174.862 177.300 -0.049 0.000 1.242 23 P CA -0.898 62.141 63.100 -0.102 0.000 0.768 23 P CB -0.144 31.487 31.700 -0.114 0.000 0.820 24 P HA 0.046 nan 4.420 nan 0.000 0.266 24 P C -2.407 174.957 177.300 0.106 0.000 1.195 24 P CA -1.241 61.881 63.100 0.037 0.000 0.768 24 P CB -0.471 31.259 31.700 0.051 0.000 0.838 25 P HA 0.078 nan 4.420 nan 0.000 0.268 25 P C -0.768 176.560 177.300 0.047 0.000 1.205 25 P CA 0.112 63.244 63.100 0.053 0.000 0.771 25 P CB 0.503 32.224 31.700 0.034 0.000 0.858 26 L N 3.312 124.526 121.223 -0.014 0.000 2.441 26 L HA 0.489 4.828 4.340 -0.000 0.000 0.270 26 L C -0.821 175.973 176.870 -0.127 0.000 0.973 26 L CA -0.785 53.981 54.840 -0.122 0.000 0.842 26 L CB 1.782 43.657 42.059 -0.307 0.000 1.239 26 L HN 0.059 nan 8.230 nan 0.000 0.406 27 K N 5.886 126.208 120.400 -0.131 0.000 2.263 27 K HA 0.650 4.970 4.320 -0.000 0.000 0.272 27 K C -1.018 175.469 176.600 -0.188 0.000 1.033 27 K CA 0.009 56.150 56.287 -0.244 0.000 0.884 27 K CB 1.106 33.445 32.500 -0.268 0.000 1.107 27 K HN 0.569 nan 8.250 nan 0.000 0.460 28 I N 2.495 122.959 120.570 -0.177 0.000 2.389 28 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 28 I C -0.162 175.950 176.117 -0.008 0.000 0.999 28 I CA -1.214 60.078 61.300 -0.012 0.000 1.129 28 I CB 1.992 40.026 38.000 0.056 0.000 1.288 28 I HN 0.542 nan 8.210 nan 0.000 0.444 29 A N 6.752 129.615 122.820 0.071 0.000 2.331 29 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 29 A C -0.107 177.459 177.584 -0.030 0.000 1.142 29 A CA -0.345 51.733 52.037 0.068 0.000 0.812 29 A CB 0.826 19.889 19.000 0.104 0.000 1.074 29 A HN 0.651 nan 8.150 nan 0.000 0.497 30 V N -0.914 118.883 119.914 -0.194 0.000 3.156 30 V HA 0.917 5.036 4.120 -0.000 0.000 0.311 30 V C 0.458 176.139 176.094 -0.688 0.000 1.208 30 V CA -0.745 61.233 62.300 -0.537 0.000 1.063 30 V CB 0.899 32.212 31.823 -0.852 0.000 1.098 30 V HN 1.845 nan 8.190 nan 0.000 0.452 31 A N 1.532 123.603 122.820 -1.248 0.000 2.566 31 A HA 0.184 4.504 4.320 -0.000 0.000 0.245 31 A C 0.995 178.097 177.584 -0.803 0.000 1.056 31 A CA 0.330 51.697 52.037 -1.118 0.000 0.757 31 A CB -0.704 17.194 19.000 -1.837 0.000 0.979 31 A HN 0.897 nan 8.150 nan 0.000 0.508 32 N N 2.227 120.708 118.700 -0.364 0.000 2.309 32 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 32 N C 1.471 176.949 175.510 -0.055 0.000 1.018 32 N CA 1.697 54.654 53.050 -0.154 0.000 0.876 32 N CB -0.160 38.313 38.487 -0.023 0.000 0.972 32 N HN 1.003 nan 8.380 nan 0.000 0.434 33 W N -0.723 120.573 121.300 -0.008 0.000 2.905 33 W HA 0.158 4.818 4.660 -0.000 0.000 0.251 33 W C -0.442 176.196 176.519 0.199 0.000 1.305 33 W CA -0.886 56.505 57.345 0.077 0.000 1.465 33 W CB -1.009 28.497 29.460 0.076 0.000 1.122 33 W HN -0.161 nan 8.180 nan 0.000 0.659 34 W N 3.071 123.967 121.300 -0.673 0.000 2.314 34 W HA 0.331 4.991 4.660 -0.000 0.000 0.339 34 W C 0.962 177.385 176.519 -0.159 0.000 1.293 34 W CA 0.347 57.354 57.345 -0.563 0.000 1.288 34 W CB 0.024 29.135 29.460 -0.582 0.000 1.186 34 W HN -0.119 nan 8.180 nan 0.000 0.566 35 G N 2.216 111.104 108.800 0.147 0.000 2.557 35 G HA2 0.140 4.100 3.960 -0.000 0.000 0.302 35 G HA3 0.140 4.100 3.960 -0.000 0.000 0.302 35 G C 0.361 175.286 174.900 0.041 0.000 1.311 35 G CA -0.497 44.664 45.100 0.102 0.000 1.030 35 G HN 0.355 nan 8.290 nan 0.000 0.509 36 D N -0.622 119.797 120.400 0.032 0.000 2.221 36 D HA -0.085 4.554 4.640 -0.000 0.000 0.204 36 D C 2.039 178.316 176.300 -0.039 0.000 0.982 36 D CA 0.985 54.989 54.000 0.007 0.000 0.857 36 D CB 0.170 40.979 40.800 0.015 0.000 0.934 36 D HN 0.594 nan 8.370 nan 0.000 0.475 37 E N 0.287 120.458 120.200 -0.050 0.000 2.015 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 37 E C 1.900 178.390 176.600 -0.184 0.000 0.991 37 E CA 0.915 57.262 56.400 -0.088 0.000 0.802 37 E CB 0.078 29.740 29.700 -0.063 0.000 0.759 37 E HN 0.165 nan 8.360 nan 0.000 0.447 38 E N 0.764 120.795 120.200 -0.281 0.000 2.130 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 38 E C 1.958 178.146 176.600 -0.687 0.000 0.998 38 E CA 0.872 56.886 56.400 -0.644 0.000 0.806 38 E CB -0.184 28.819 29.700 -1.162 0.000 0.738 38 E HN 0.300 nan 8.360 nan 0.000 0.459 39 I N 0.568 120.940 120.570 -0.330 0.000 2.179 39 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 39 I C 2.413 178.462 176.117 -0.113 0.000 1.088 39 I CA 1.199 62.446 61.300 -0.089 0.000 1.357 39 I CB -0.174 37.864 38.000 0.063 0.000 1.051 39 I HN 0.062 nan 8.210 nan 0.000 0.409 40 K N 0.850 121.170 120.400 -0.132 0.000 2.032 40 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 40 K C 2.119 178.628 176.600 -0.152 0.000 1.048 40 K CA 1.963 58.174 56.287 -0.128 0.000 0.927 40 K CB -0.136 32.308 32.500 -0.094 0.000 0.712 40 K HN 0.311 nan 8.250 nan 0.000 0.441 41 E N -0.379 119.714 120.200 -0.178 0.000 2.118 41 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 41 E C 1.874 178.408 176.600 -0.110 0.000 0.992 41 E CA 1.133 57.441 56.400 -0.153 0.000 0.804 41 E CB -0.197 29.378 29.700 -0.208 0.000 0.741 41 E HN 0.343 nan 8.360 nan 0.000 0.458 42 F N 1.672 121.416 119.950 -0.343 0.000 2.163 42 F HA -0.000 4.527 4.527 -0.000 0.000 0.297 42 F C 1.844 177.473 175.800 -0.286 0.000 1.094 42 F CA 1.302 59.157 58.000 -0.241 0.000 1.290 42 F CB 0.004 38.896 39.000 -0.179 0.000 1.017 42 F HN -0.139 nan 8.300 nan 0.000 0.483 43 K N -0.138 119.905 120.400 -0.596 0.000 2.442 43 K HA -0.108 4.212 4.320 -0.000 0.000 0.198 43 K C 1.122 177.354 176.600 -0.612 0.000 1.042 43 K CA 0.727 56.269 56.287 -1.241 0.000 0.958 43 K CB -0.238 31.720 32.500 -0.903 0.000 0.766 43 K HN 0.274 nan 8.250 nan 0.000 0.474 44 N N 0.841 119.382 118.700 -0.265 0.000 2.236 44 N HA -0.020 4.719 4.740 -0.000 0.000 0.196 44 N C -0.045 175.542 175.510 0.128 0.000 1.114 44 N CA 0.111 53.161 53.050 0.001 0.000 0.859 44 N CB 0.570 39.103 38.487 0.076 0.000 0.982 44 N HN 0.123 nan 8.380 nan 0.000 0.493 45 S N -0.745 114.937 115.700 -0.030 0.000 2.603 45 S HA 0.134 4.603 4.470 -0.000 0.000 0.268 45 S C 1.528 175.966 174.600 -0.271 0.000 1.317 45 S CA -0.630 57.559 58.200 -0.018 0.000 1.012 45 S CB 1.924 65.149 63.200 0.041 0.000 0.926 45 S HN -0.092 nan 8.310 nan 0.000 0.539 46 V N 2.051 121.726 119.914 -0.399 0.000 2.407 46 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 46 V C 2.101 178.052 176.094 -0.238 0.000 1.055 46 V CA 2.034 63.993 62.300 -0.569 0.000 1.049 46 V CB -0.740 30.929 31.823 -0.257 0.000 0.662 46 V HN 0.863 nan 8.190 nan 0.000 0.455 47 L N -0.335 120.834 121.223 -0.091 0.000 2.046 47 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 47 L C 2.223 178.931 176.870 -0.270 0.000 1.077 47 L CA 2.686 57.447 54.840 -0.131 0.000 0.747 47 L CB -1.135 40.937 42.059 0.023 0.000 0.896 47 L HN 0.558 nan 8.230 nan 0.000 0.432 48 Y N -1.119 118.903 120.300 -0.464 0.000 2.181 48 Y HA -0.313 4.237 4.550 -0.000 0.000 0.288 48 Y C 2.405 178.119 175.900 -0.310 0.000 1.146 48 Y CA 2.038 59.824 58.100 -0.524 0.000 1.164 48 Y CB -0.460 37.538 38.460 -0.769 0.000 0.982 48 Y HN 0.279 nan 8.280 nan 0.000 0.515 49 F N 0.134 119.972 119.950 -0.188 0.000 2.095 49 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 49 F C 2.044 177.659 175.800 -0.307 0.000 1.104 49 F CA 1.975 59.864 58.000 -0.185 0.000 1.232 49 F CB -0.364 38.482 39.000 -0.258 0.000 0.987 49 F HN 0.025 nan 8.300 nan 0.000 0.475 50 I N 0.252 120.521 120.570 -0.501 0.000 2.142 50 I HA -0.349 3.821 4.170 -0.000 0.000 0.240 50 I C 2.294 178.118 176.117 -0.488 0.000 1.078 50 I CA 1.359 62.235 61.300 -0.707 0.000 1.343 50 I CB -0.543 37.016 38.000 -0.735 0.000 1.046 50 I HN 0.182 nan 8.210 nan 0.000 0.405 51 L N 0.351 121.314 121.223 -0.432 0.000 2.131 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 51 L C 2.690 179.396 176.870 -0.274 0.000 1.092 51 L CA 1.587 56.240 54.840 -0.312 0.000 0.759 51 L CB -0.721 41.064 42.059 -0.457 0.000 0.903 51 L HN 0.396 nan 8.230 nan 0.000 0.435 52 S N -1.192 114.241 115.700 -0.444 0.000 2.474 52 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 52 S C 1.762 176.175 174.600 -0.313 0.000 0.997 52 S CA 0.520 58.489 58.200 -0.386 0.000 0.949 52 S CB -0.207 62.771 63.200 -0.371 0.000 0.766 52 S HN 0.427 nan 8.310 nan 0.000 0.517 53 Q N 0.534 120.114 119.800 -0.367 0.000 2.369 53 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 53 Q C 1.358 177.199 176.000 -0.265 0.000 0.963 53 Q CA 0.710 56.327 55.803 -0.310 0.000 0.894 53 Q CB -0.097 28.459 28.738 -0.304 0.000 0.965 53 Q HN 0.517 nan 8.270 nan 0.000 0.475 54 R N -1.414 118.895 120.500 -0.318 0.000 2.521 54 R HA 0.231 4.571 4.340 -0.000 0.000 0.289 54 R C -0.291 175.528 176.300 -0.802 0.000 0.936 54 R CA 0.087 55.871 56.100 -0.527 0.000 1.089 54 R CB 0.939 30.857 30.300 -0.636 0.000 1.348 54 R HN 0.133 nan 8.270 nan 0.000 0.536 55 Y N -0.805 119.389 120.300 -0.178 0.000 2.588 55 Y HA 0.353 4.902 4.550 -0.000 0.000 0.343 55 Y C 0.031 175.828 175.900 -0.171 0.000 1.065 55 Y CA -0.885 57.120 58.100 -0.158 0.000 1.038 55 Y CB 1.754 40.110 38.460 -0.172 0.000 1.297 55 Y HN -0.336 nan 8.280 nan 0.000 0.467 56 T N 3.845 118.422 114.554 0.038 0.000 2.811 56 T HA 0.470 4.819 4.350 -0.000 0.000 0.309 56 T C -0.087 174.600 174.700 -0.021 0.000 1.005 56 T CA -0.352 61.741 62.100 -0.013 0.000 0.955 56 T CB -0.612 68.257 68.868 0.001 0.000 0.970 56 T HN 0.299 nan 8.240 nan 0.000 0.496 57 I N 3.191 123.709 120.570 -0.086 0.000 2.441 57 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 57 I C 0.708 176.821 176.117 -0.006 0.000 1.049 57 I CA -0.190 61.045 61.300 -0.109 0.000 1.381 57 I CB 0.858 38.667 38.000 -0.319 0.000 1.409 57 I HN 0.410 nan 8.210 nan 0.000 0.523 58 T N 7.147 121.688 114.554 -0.022 0.000 2.807 58 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 58 T C -0.227 174.456 174.700 -0.029 0.000 0.993 58 T CA -0.562 61.542 62.100 0.007 0.000 0.970 58 T CB 1.254 70.109 68.868 -0.020 0.000 0.950 58 T HN 0.273 nan 8.240 nan 0.000 0.441 59 L N 3.748 125.021 121.223 0.083 0.000 2.322 59 L HA 0.542 4.881 4.340 -0.000 0.000 0.279 59 L C -0.250 176.712 176.870 0.155 0.000 1.036 59 L CA -1.002 53.898 54.840 0.100 0.000 0.807 59 L CB 0.859 43.040 42.059 0.203 0.000 1.226 59 L HN 0.547 nan 8.230 nan 0.000 0.433 60 H N 2.070 121.164 119.070 0.040 0.000 2.529 60 H HA 0.339 4.894 4.556 -0.000 0.000 0.348 60 H C -0.486 174.822 175.328 -0.032 0.000 1.079 60 H CA -0.596 55.461 56.048 0.014 0.000 1.198 60 H CB 2.251 32.024 29.762 0.018 0.000 1.521 60 H HN 0.564 nan 8.280 nan 0.000 0.514 61 Q N 0.917 120.762 119.800 0.075 0.000 2.164 61 Q HA 0.090 4.430 4.340 -0.000 0.000 0.226 61 Q C 0.129 176.111 176.000 -0.031 0.000 0.813 61 Q CA -0.213 55.581 55.803 -0.015 0.000 0.978 61 Q CB 1.151 29.875 28.738 -0.024 0.000 1.149 61 Q HN 0.336 nan 8.270 nan 0.000 0.489 62 N N 2.339 121.011 118.700 -0.047 0.000 2.422 62 N HA 0.071 4.811 4.740 -0.000 0.000 0.264 62 N C -1.720 173.736 175.510 -0.090 0.000 1.063 62 N CA -1.575 51.427 53.050 -0.080 0.000 0.959 62 N CB 1.349 39.762 38.487 -0.123 0.000 1.087 62 N HN -0.022 nan 8.380 nan 0.000 0.483 63 P HA -0.054 nan 4.420 nan 0.000 0.226 63 P C -0.342 176.884 177.300 -0.122 0.000 1.153 63 P CA 0.972 64.025 63.100 -0.078 0.000 0.777 63 P CB 0.274 31.936 31.700 -0.063 0.000 0.794 64 N N 0.214 118.825 118.700 -0.149 0.000 2.455 64 N HA 0.119 4.859 4.740 -0.000 0.000 0.258 64 N C -0.153 175.186 175.510 -0.285 0.000 1.158 64 N CA -0.111 52.815 53.050 -0.206 0.000 0.893 64 N CB 0.215 38.604 38.487 -0.163 0.000 1.173 64 N HN 0.251 nan 8.380 nan 0.000 0.503 65 E N 0.068 120.099 120.200 -0.281 0.000 2.288 65 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 65 E C -0.854 175.626 176.600 -0.201 0.000 0.885 65 E CA -0.744 55.468 56.400 -0.314 0.000 0.767 65 E CB 1.788 31.242 29.700 -0.409 0.000 1.220 65 E HN 0.058 nan 8.360 nan 0.000 0.427 66 F N 0.820 120.781 119.950 0.018 0.000 2.382 66 F HA 0.318 4.845 4.527 -0.000 0.000 0.331 66 F C 0.823 176.746 175.800 0.204 0.000 1.121 66 F CA 0.158 58.209 58.000 0.085 0.000 1.183 66 F CB 1.262 40.303 39.000 0.070 0.000 1.207 66 F HN 0.214 nan 8.300 nan 0.000 0.555 67 S N 0.137 116.065 115.700 0.381 0.000 2.607 67 S HA 0.195 4.665 4.470 -0.000 0.000 0.273 67 S C -0.135 174.559 174.600 0.157 0.000 1.148 67 S CA -0.833 57.527 58.200 0.266 0.000 0.833 67 S CB 1.891 65.232 63.200 0.234 0.000 1.130 67 S HN 0.575 nan 8.310 nan 0.000 0.470 68 D N 0.511 120.958 120.400 0.077 0.000 2.183 68 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 68 D C 0.119 176.465 176.300 0.077 0.000 0.962 68 D CA 1.142 55.172 54.000 0.050 0.000 0.849 68 D CB 0.269 41.064 40.800 -0.008 0.000 0.978 68 D HN 0.262 nan 8.370 nan 0.000 0.488 69 L N 0.274 121.562 121.223 0.107 0.000 2.409 69 L HA 0.421 4.761 4.340 -0.000 0.000 0.262 69 L C -0.933 176.053 176.870 0.193 0.000 0.992 69 L CA -0.904 54.035 54.840 0.165 0.000 0.817 69 L CB 3.254 45.462 42.059 0.248 0.000 1.350 69 L HN -0.382 nan 8.230 nan 0.000 0.411 70 V N 1.905 121.929 119.914 0.183 0.000 2.409 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 70 V C -1.041 175.178 176.094 0.209 0.000 1.020 70 V CA -0.368 62.035 62.300 0.171 0.000 0.848 70 V CB 1.733 33.621 31.823 0.108 0.000 0.990 70 V HN 0.395 nan 8.190 nan 0.000 0.430 71 F N 3.451 123.454 119.950 0.088 0.000 2.493 71 F HA 0.887 5.414 4.527 -0.000 0.000 0.329 71 F C 0.643 176.464 175.800 0.034 0.000 1.126 71 F CA 0.888 58.954 58.000 0.109 0.000 0.937 71 F CB 1.873 40.908 39.000 0.058 0.000 1.146 71 F HN 0.793 nan 8.300 nan 0.000 0.442 72 G N 4.039 113.003 108.800 0.273 0.000 2.225 72 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.203 72 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.203 72 G C -1.353 173.536 174.900 -0.019 0.000 1.335 72 G CA -0.521 44.681 45.100 0.170 0.000 1.183 72 G HN 0.743 nan 8.290 nan 0.000 0.488 73 N N 1.654 120.369 118.700 0.025 0.000 2.620 73 N HA 0.368 5.108 4.740 -0.000 0.000 0.277 73 N C -2.400 173.236 175.510 0.210 0.000 1.726 73 N CA -0.308 52.775 53.050 0.055 0.000 0.840 73 N CB 1.034 39.394 38.487 -0.211 0.000 1.379 73 N HN 0.554 nan 8.380 nan 0.000 0.506 74 P HA 0.032 nan 4.420 nan 0.000 0.267 74 P C -0.483 176.940 177.300 0.206 0.000 1.195 74 P CA 0.217 63.449 63.100 0.220 0.000 0.773 74 P CB 1.215 33.019 31.700 0.173 0.000 0.837 75 L N 0.484 121.807 121.223 0.167 0.000 2.301 75 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 75 L C 1.488 178.410 176.870 0.085 0.000 1.016 75 L CA -0.466 54.446 54.840 0.119 0.000 0.821 75 L CB 1.212 43.324 42.059 0.088 0.000 1.346 75 L HN 0.747 nan 8.230 nan 0.000 0.429 76 G N 0.457 109.296 108.800 0.065 0.000 2.634 76 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.309 76 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.309 76 G C 0.998 175.931 174.900 0.055 0.000 1.265 76 G CA 0.773 45.901 45.100 0.047 0.000 0.998 76 G HN 0.748 nan 8.290 nan 0.000 0.551 77 S N 0.200 115.926 115.700 0.044 0.000 2.365 77 S HA -0.053 4.416 4.470 -0.000 0.000 0.225 77 S C 2.835 177.471 174.600 0.060 0.000 1.039 77 S CA 2.667 60.894 58.200 0.045 0.000 1.033 77 S CB -0.788 62.432 63.200 0.033 0.000 0.887 77 S HN 1.888 nan 8.310 nan 0.000 0.447 78 A N 0.926 123.793 122.820 0.078 0.000 2.070 78 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 78 A C 2.154 179.791 177.584 0.088 0.000 1.159 78 A CA 1.456 53.548 52.037 0.090 0.000 0.656 78 A CB -0.561 18.523 19.000 0.139 0.000 0.800 78 A HN 0.606 nan 8.150 nan 0.000 0.453 79 R N 0.031 120.587 120.500 0.094 0.000 2.119 79 R HA -0.077 4.263 4.340 -0.000 0.000 0.222 79 R C 1.904 178.239 176.300 0.058 0.000 1.088 79 R CA 1.406 57.558 56.100 0.088 0.000 0.984 79 R CB -0.117 30.246 30.300 0.105 0.000 0.884 79 R HN 0.602 nan 8.270 nan 0.000 0.447 80 K N 0.778 121.226 120.400 0.081 0.000 2.001 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 80 K C 2.174 178.901 176.600 0.212 0.000 1.048 80 K CA 1.863 58.225 56.287 0.125 0.000 0.932 80 K CB -0.515 32.062 32.500 0.129 0.000 0.715 80 K HN 0.302 nan 8.250 nan 0.000 0.437 81 I N 0.215 120.875 120.570 0.150 0.000 2.264 81 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 81 I C 2.406 178.614 176.117 0.153 0.000 1.111 81 I CA 1.040 62.430 61.300 0.149 0.000 1.382 81 I CB -0.656 37.365 38.000 0.034 0.000 1.060 81 I HN 0.001 nan 8.210 nan 0.000 0.418 82 L N 1.802 123.059 121.223 0.057 0.000 2.013 82 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 82 L C 2.585 179.388 176.870 -0.113 0.000 1.073 82 L CA 2.172 56.987 54.840 -0.041 0.000 0.753 82 L CB -1.027 40.974 42.059 -0.096 0.000 0.890 82 L HN 0.233 nan 8.230 nan 0.000 0.432 83 S N -1.378 114.249 115.700 -0.121 0.000 2.423 83 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 83 S C 1.557 175.956 174.600 -0.334 0.000 1.028 83 S CA 1.914 59.944 58.200 -0.282 0.000 1.000 83 S CB -0.532 62.466 63.200 -0.337 0.000 0.797 83 S HN 0.674 nan 8.310 nan 0.000 0.487 84 Y N 0.952 121.193 120.300 -0.098 0.000 2.481 84 Y HA 0.199 4.748 4.550 -0.000 0.000 0.258 84 Y C 2.349 178.226 175.900 -0.038 0.000 1.103 84 Y CA -0.227 57.839 58.100 -0.056 0.000 1.287 84 Y CB -0.228 38.209 38.460 -0.039 0.000 1.108 84 Y HN 0.246 nan 8.280 nan 0.000 0.529 85 Q N 0.391 120.240 119.800 0.082 0.000 2.123 85 Q HA -0.182 4.157 4.340 -0.000 0.000 0.199 85 Q C 0.720 176.768 176.000 0.079 0.000 0.966 85 Q CA 1.010 56.855 55.803 0.070 0.000 0.845 85 Q CB -0.169 28.595 28.738 0.044 0.000 0.907 85 Q HN 0.436 nan 8.270 nan 0.000 0.439 86 N N 0.508 119.199 118.700 -0.015 0.000 2.716 86 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 86 N C -0.933 174.696 175.510 0.199 0.000 1.033 86 N CA 0.367 53.450 53.050 0.054 0.000 0.727 86 N CB -0.526 38.047 38.487 0.144 0.000 0.950 86 N HN 0.312 nan 8.380 nan 0.000 0.541 87 A N 0.690 123.585 122.820 0.124 0.000 2.298 87 A HA 0.441 4.761 4.320 -0.000 0.000 0.302 87 A C 0.353 178.055 177.584 0.197 0.000 1.177 87 A CA -0.507 51.625 52.037 0.158 0.000 0.912 87 A CB 0.507 19.588 19.000 0.135 0.000 1.331 87 A HN 0.375 nan 8.150 nan 0.000 0.504 88 K N 0.858 121.364 120.400 0.177 0.000 2.278 88 K HA 0.151 4.471 4.320 -0.000 0.000 0.289 88 K C -0.458 176.273 176.600 0.218 0.000 1.080 88 K CA 0.182 56.598 56.287 0.214 0.000 0.934 88 K CB -0.067 32.527 32.500 0.157 0.000 1.093 88 K HN 0.535 nan 8.250 nan 0.000 0.459 89 R N 2.281 122.928 120.500 0.245 0.000 2.297 89 R HA 0.299 4.639 4.340 -0.000 0.000 0.308 89 R C -0.778 175.748 176.300 0.376 0.000 1.029 89 R CA -0.738 55.497 56.100 0.225 0.000 0.929 89 R CB 1.449 31.760 30.300 0.017 0.000 1.046 89 R HN 0.187 nan 8.270 nan 0.000 0.461 90 V N 4.697 124.776 119.914 0.274 0.000 2.407 90 V HA 0.209 4.328 4.120 -0.000 0.000 0.291 90 V C -0.607 175.494 176.094 0.012 0.000 1.018 90 V CA -0.829 61.518 62.300 0.078 0.000 0.842 90 V CB 1.072 32.639 31.823 -0.426 0.000 0.996 90 V HN 0.587 nan 8.190 nan 0.000 0.426 91 F N 6.386 126.199 119.950 -0.227 0.000 2.456 91 F HA 0.602 5.129 4.527 -0.000 0.000 0.358 91 F C -0.856 174.849 175.800 -0.159 0.000 1.095 91 F CA 0.052 57.633 58.000 -0.699 0.000 1.216 91 F CB 0.496 38.913 39.000 -0.971 0.000 1.125 91 F HN 0.534 nan 8.300 nan 0.000 0.549 92 Y N 5.172 124.991 120.300 -0.801 0.000 2.333 92 Y HA 0.414 4.964 4.550 -0.000 0.000 0.319 92 Y C -1.235 174.398 175.900 -0.445 0.000 1.200 92 Y CA -0.943 56.917 58.100 -0.400 0.000 1.084 92 Y CB 1.045 39.580 38.460 0.125 0.000 1.268 92 Y HN 0.782 nan 8.280 nan 0.000 0.422 93 T N 2.427 116.760 114.554 -0.368 0.000 2.868 93 T HA 0.532 4.881 4.350 -0.000 0.000 0.306 93 T C 0.516 175.155 174.700 -0.102 0.000 1.224 93 T CA 0.009 61.926 62.100 -0.303 0.000 1.012 93 T CB 1.287 69.983 68.868 -0.288 0.000 1.221 93 T HN 0.851 nan 8.240 nan 0.000 0.499 94 G N 1.429 110.204 108.800 -0.042 0.000 2.880 94 G HA2 0.177 4.136 3.960 -0.000 0.000 0.209 94 G HA3 0.177 4.136 3.960 -0.000 0.000 0.209 94 G C 0.376 175.413 174.900 0.228 0.000 1.157 94 G CA 0.024 45.179 45.100 0.092 0.000 0.779 94 G HN 0.618 nan 8.290 nan 0.000 0.539 95 E N 0.516 120.813 120.200 0.160 0.000 2.371 95 E HA 0.045 4.395 4.350 -0.000 0.000 0.257 95 E C -0.369 176.222 176.600 -0.015 0.000 1.134 95 E CA -0.574 55.897 56.400 0.117 0.000 0.919 95 E CB 0.638 30.388 29.700 0.083 0.000 1.025 95 E HN 0.089 nan 8.360 nan 0.000 0.438 96 N N 1.871 120.340 118.700 -0.384 0.000 3.124 96 N HA -0.033 4.707 4.740 -0.000 0.000 0.284 96 N C -1.061 174.384 175.510 -0.108 0.000 1.209 96 N CA 0.207 52.746 53.050 -0.851 0.000 1.149 96 N CB -0.077 37.698 38.487 -1.187 0.000 1.434 96 N HN 0.383 nan 8.380 nan 0.000 0.529 97 E N 0.796 121.162 120.200 0.276 0.000 2.278 97 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 97 E C -1.047 175.802 176.600 0.414 0.000 0.890 97 E CA -0.593 56.003 56.400 0.326 0.000 0.770 97 E CB 1.010 30.886 29.700 0.293 0.000 1.212 97 E HN 0.230 nan 8.360 nan 0.000 0.415 98 S N 4.043 119.844 115.700 0.168 0.000 2.601 98 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 98 S C -2.329 172.017 174.600 -0.424 0.000 1.305 98 S CA -1.029 57.116 58.200 -0.093 0.000 1.022 98 S CB 0.804 63.938 63.200 -0.108 0.000 0.940 98 S HN 0.461 nan 8.310 nan 0.000 0.525 99 P HA 0.185 nan 4.420 nan 0.000 0.274 99 P C -0.898 175.776 177.300 -1.043 0.000 1.231 99 P CA -0.504 61.525 63.100 -1.784 0.000 0.790 99 P CB 0.228 30.818 31.700 -1.850 0.000 0.951 100 N N 1.101 119.336 118.700 -0.775 0.000 2.462 100 N HA 0.191 4.931 4.740 -0.000 0.000 0.242 100 N C -0.037 175.388 175.510 -0.142 0.000 1.010 100 N CA -0.365 52.543 53.050 -0.238 0.000 0.939 100 N CB -0.130 38.378 38.487 0.034 0.000 1.127 100 N HN 0.184 nan 8.380 nan 0.000 0.509 101 F N 1.745 121.728 119.950 0.055 0.000 2.780 101 F HA 0.107 4.634 4.527 -0.000 0.000 0.299 101 F C 1.778 177.639 175.800 0.101 0.000 1.146 101 F CA -0.003 58.065 58.000 0.114 0.000 1.428 101 F CB 0.030 39.161 39.000 0.218 0.000 1.115 101 F HN 0.581 nan 8.300 nan 0.000 0.583 102 N N 0.231 119.058 118.700 0.211 0.000 2.250 102 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 102 N C 1.847 177.411 175.510 0.090 0.000 1.017 102 N CA 1.096 54.228 53.050 0.136 0.000 0.866 102 N CB -0.143 38.395 38.487 0.086 0.000 0.985 102 N HN 0.329 nan 8.380 nan 0.000 0.429 103 L N -1.051 120.201 121.223 0.048 0.000 2.298 103 L HA 0.214 4.553 4.340 -0.000 0.000 0.209 103 L C -0.021 176.644 176.870 -0.340 0.000 1.084 103 L CA 0.371 55.115 54.840 -0.161 0.000 0.816 103 L CB -0.080 41.858 42.059 -0.201 0.000 0.967 103 L HN -0.088 nan 8.230 nan 0.000 0.460 104 F N 0.021 119.994 119.950 0.039 0.000 2.458 104 F HA 0.209 4.736 4.527 -0.000 0.000 0.336 104 F C 0.886 176.750 175.800 0.106 0.000 1.114 104 F CA -0.783 57.258 58.000 0.070 0.000 0.987 104 F CB 1.373 40.395 39.000 0.035 0.000 1.130 104 F HN -0.173 nan 8.300 nan 0.000 0.458 105 D N 0.968 121.517 120.400 0.250 0.000 2.117 105 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 105 D C -0.622 175.470 176.300 -0.347 0.000 0.982 105 D CA 1.763 55.765 54.000 0.003 0.000 0.828 105 D CB 0.060 40.871 40.800 0.019 0.000 0.967 105 D HN 0.342 nan 8.370 nan 0.000 0.464 106 Y N -1.023 119.426 120.300 0.248 0.000 2.605 106 Y HA 0.690 5.240 4.550 -0.000 0.000 0.343 106 Y C -0.501 175.569 175.900 0.283 0.000 1.036 106 Y CA -1.490 56.738 58.100 0.214 0.000 1.065 106 Y CB 2.126 40.585 38.460 -0.001 0.000 1.288 106 Y HN -0.186 nan 8.280 nan 0.000 0.481 107 A N 1.474 124.620 122.820 0.543 0.000 2.574 107 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 107 A C -1.860 175.866 177.584 0.237 0.000 1.062 107 A CA -0.561 51.710 52.037 0.390 0.000 0.686 107 A CB 1.173 20.326 19.000 0.256 0.000 1.285 107 A HN 0.664 nan 8.150 nan 0.000 0.403 108 I N 1.436 122.085 120.570 0.132 0.000 2.436 108 I HA 0.662 4.831 4.170 -0.000 0.000 0.289 108 I C 0.649 176.844 176.117 0.130 0.000 1.010 108 I CA 0.005 61.215 61.300 -0.151 0.000 1.098 108 I CB 2.276 40.123 38.000 -0.255 0.000 1.266 108 I HN 0.943 nan 8.210 nan 0.000 0.434 109 G N 3.891 112.717 108.800 0.043 0.000 2.772 109 G HA2 0.332 4.292 3.960 -0.000 0.000 0.284 109 G HA3 0.332 4.292 3.960 -0.000 0.000 0.284 109 G C -0.501 174.587 174.900 0.314 0.000 1.217 109 G CA -0.346 44.956 45.100 0.338 0.000 0.831 109 G HN 0.498 nan 8.290 nan 0.000 0.523 110 F N -0.861 119.344 119.950 0.425 0.000 2.727 110 F HA 0.456 4.983 4.527 -0.000 0.000 0.302 110 F C 0.125 176.152 175.800 0.378 0.000 1.107 110 F CA -0.655 57.566 58.000 0.369 0.000 1.277 110 F CB 0.043 39.306 39.000 0.438 0.000 1.079 110 F HN 0.071 nan 8.300 nan 0.000 0.594 111 D N 2.856 122.934 120.400 -0.537 0.000 2.419 111 D HA -0.028 4.612 4.640 -0.000 0.000 0.236 111 D C -0.190 176.158 176.300 0.080 0.000 1.165 111 D CA 0.517 54.350 54.000 -0.278 0.000 0.882 111 D CB 0.709 41.227 40.800 -0.469 0.000 1.201 111 D HN 0.469 nan 8.370 nan 0.000 0.443 112 E N 1.465 121.734 120.200 0.115 0.000 2.026 112 E HA 0.307 4.657 4.350 -0.000 0.000 0.253 112 E C -0.340 176.278 176.600 0.031 0.000 1.056 112 E CA -0.178 56.320 56.400 0.163 0.000 0.927 112 E CB 0.686 30.514 29.700 0.213 0.000 1.172 112 E HN 0.256 nan 8.360 nan 0.000 0.445 113 L N 1.328 122.535 121.223 -0.025 0.000 2.424 113 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 113 L C -1.815 175.021 176.870 -0.057 0.000 0.995 113 L CA -0.848 53.891 54.840 -0.169 0.000 0.821 113 L CB 2.509 44.300 42.059 -0.448 0.000 1.383 113 L HN 0.113 nan 8.230 nan 0.000 0.410 114 D N 2.809 123.169 120.400 -0.066 0.000 2.481 114 D HA 0.300 4.940 4.640 -0.000 0.000 0.246 114 D C -1.257 175.054 176.300 0.018 0.000 1.109 114 D CA -0.104 53.919 54.000 0.037 0.000 0.845 114 D CB 1.449 42.259 40.800 0.017 0.000 1.160 114 D HN 0.437 nan 8.370 nan 0.000 0.534 115 F N 4.879 124.772 119.950 -0.095 0.000 2.749 115 F HA 0.317 4.844 4.527 -0.000 0.000 0.380 115 F C 0.741 176.467 175.800 -0.123 0.000 1.365 115 F CA -0.688 57.179 58.000 -0.222 0.000 1.186 115 F CB -1.038 37.681 39.000 -0.468 0.000 1.080 115 F HN 0.364 nan 8.300 nan 0.000 0.513 116 N N 1.190 119.983 118.700 0.156 0.000 1.188 116 N HA -0.307 4.433 4.740 -0.000 0.000 0.128 116 N C 0.925 176.488 175.510 0.089 0.000 0.759 116 N CA 2.094 55.191 53.050 0.078 0.000 0.905 116 N CB -1.051 37.453 38.487 0.028 0.000 1.156 116 N HN 0.427 nan 8.380 nan 0.000 0.553 117 D N 1.452 121.867 120.400 0.025 0.000 2.363 117 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 117 D C 1.325 177.729 176.300 0.173 0.000 0.994 117 D CA 0.892 54.950 54.000 0.097 0.000 0.890 117 D CB -0.308 40.533 40.800 0.069 0.000 0.906 117 D HN 0.435 nan 8.370 nan 0.000 0.530 118 R N -1.274 119.202 120.500 -0.040 0.000 2.276 118 R HA 0.089 4.429 4.340 -0.000 0.000 0.196 118 R C -0.226 176.348 176.300 0.457 0.000 0.961 118 R CA 0.132 56.190 56.100 -0.070 0.000 1.024 118 R CB 0.215 29.958 30.300 -0.929 0.000 0.940 118 R HN 0.221 nan 8.270 nan 0.000 0.480 119 Y N 0.161 120.676 120.300 0.359 0.000 2.492 119 Y HA 0.454 5.003 4.550 -0.000 0.000 0.346 119 Y C -1.799 174.069 175.900 -0.054 0.000 0.997 119 Y CA -1.725 56.556 58.100 0.302 0.000 1.025 119 Y CB 1.661 40.301 38.460 0.301 0.000 1.263 119 Y HN -0.171 nan 8.280 nan 0.000 0.454 120 L N 6.045 126.486 121.223 -1.304 0.000 2.436 120 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 120 L C -1.400 174.745 176.870 -1.209 0.000 0.974 120 L CA -0.714 53.352 54.840 -1.291 0.000 0.826 120 L CB 1.859 42.833 42.059 -1.808 0.000 1.291 120 L HN 0.767 nan 8.230 nan 0.000 0.406 121 R N 5.421 125.517 120.500 -0.673 0.000 2.221 121 R HA 0.586 4.926 4.340 -0.000 0.000 0.327 121 R C -1.057 175.092 176.300 -0.252 0.000 1.033 121 R CA -0.287 55.622 56.100 -0.317 0.000 0.887 121 R CB 0.673 30.983 30.300 0.017 0.000 1.057 121 R HN 0.873 nan 8.270 nan 0.000 0.455 122 M N 7.533 127.036 119.600 -0.161 0.000 1.956 122 M HA 0.355 4.835 4.480 -0.000 0.000 0.256 122 M C -2.492 173.803 176.300 -0.009 0.000 0.869 122 M CA -2.070 53.147 55.300 -0.138 0.000 0.886 122 M CB 1.740 34.272 32.600 -0.112 0.000 1.739 122 M HN 0.445 nan 8.290 nan 0.000 0.381 123 P HA 0.061 nan 4.420 nan 0.000 0.269 123 P C 0.651 177.902 177.300 -0.081 0.000 1.217 123 P CA -0.207 62.833 63.100 -0.100 0.000 0.783 123 P CB 0.740 32.221 31.700 -0.365 0.000 0.898 124 L N 0.804 122.059 121.223 0.054 0.000 2.191 124 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 124 L C 2.213 179.171 176.870 0.147 0.000 1.103 124 L CA 1.390 56.296 54.840 0.109 0.000 0.769 124 L CB -0.829 41.269 42.059 0.065 0.000 0.908 124 L HN 0.542 nan 8.230 nan 0.000 0.438 125 Y N -2.681 117.746 120.300 0.213 0.000 2.403 125 Y HA -0.270 4.280 4.550 -0.000 0.000 0.291 125 Y C 2.325 178.376 175.900 0.252 0.000 1.143 125 Y CA 0.681 58.926 58.100 0.241 0.000 1.257 125 Y CB -1.286 37.399 38.460 0.375 0.000 0.984 125 Y HN 0.051 nan 8.280 nan 0.000 0.550 126 Y N 1.660 121.948 120.300 -0.021 0.000 2.200 126 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 126 Y C 2.225 178.177 175.900 0.086 0.000 1.137 126 Y CA 1.617 59.748 58.100 0.051 0.000 1.163 126 Y CB -0.697 37.710 38.460 -0.089 0.000 0.988 126 Y HN 0.349 nan 8.280 nan 0.000 0.518 127 D N -0.615 119.884 120.400 0.165 0.000 2.117 127 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 127 D C 2.236 178.610 176.300 0.122 0.000 0.987 127 D CA 1.144 55.221 54.000 0.129 0.000 0.829 127 D CB -0.062 40.870 40.800 0.220 0.000 0.961 127 D HN 0.045 nan 8.370 nan 0.000 0.460 128 R N -0.021 120.566 120.500 0.145 0.000 2.096 128 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 128 R C 2.248 178.509 176.300 -0.064 0.000 1.127 128 R CA 1.012 57.179 56.100 0.112 0.000 0.968 128 R CB -0.674 29.681 30.300 0.092 0.000 0.861 128 R HN 0.295 nan 8.270 nan 0.000 0.440 129 L N -0.788 120.327 121.223 -0.180 0.000 2.042 129 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 129 L C 2.404 178.786 176.870 -0.813 0.000 1.076 129 L CA 1.909 56.441 54.840 -0.513 0.000 0.749 129 L CB -0.656 40.907 42.059 -0.826 0.000 0.893 129 L HN 0.396 nan 8.230 nan 0.000 0.432 130 H N -0.826 117.759 119.070 -0.808 0.000 2.352 130 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 130 H C 2.298 177.387 175.328 -0.397 0.000 1.097 130 H CA 1.995 57.746 56.048 -0.494 0.000 1.311 130 H CB -0.019 29.596 29.762 -0.244 0.000 1.377 130 H HN 0.325 nan 8.280 nan 0.000 0.504 131 H N 0.291 119.162 119.070 -0.331 0.000 2.395 131 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 131 H C 2.049 177.171 175.328 -0.344 0.000 1.070 131 H CA 1.213 57.055 56.048 -0.343 0.000 1.356 131 H CB 0.229 29.881 29.762 -0.183 0.000 1.401 131 H HN 0.296 nan 8.280 nan 0.000 0.524 132 K N 1.008 121.236 120.400 -0.286 0.000 2.057 132 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 132 K C 2.313 178.792 176.600 -0.201 0.000 1.049 132 K CA 0.959 57.000 56.287 -0.411 0.000 0.931 132 K CB -0.569 31.610 32.500 -0.535 0.000 0.714 132 K HN 0.216 nan 8.250 nan 0.000 0.440 133 A N 1.830 124.477 122.820 -0.288 0.000 1.908 133 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 133 A C 2.095 179.575 177.584 -0.173 0.000 1.181 133 A CA 1.708 53.553 52.037 -0.319 0.000 0.627 133 A CB -0.393 18.095 19.000 -0.853 0.000 0.818 133 A HN 0.421 nan 8.150 nan 0.000 0.445 134 E N 0.088 120.178 120.200 -0.183 0.000 2.072 134 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 134 E C 2.258 178.849 176.600 -0.015 0.000 0.985 134 E CA 1.341 57.709 56.400 -0.053 0.000 0.801 134 E CB -0.258 29.344 29.700 -0.164 0.000 0.750 134 E HN 0.768 nan 8.360 nan 0.000 0.452 135 S N 0.867 116.557 115.700 -0.016 0.000 2.507 135 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 135 S C 1.874 176.534 174.600 0.100 0.000 0.988 135 S CA 0.945 59.197 58.200 0.088 0.000 0.944 135 S CB -0.207 63.075 63.200 0.136 0.000 0.762 135 S HN 0.194 nan 8.310 nan 0.000 0.526 136 V N -0.949 118.977 119.914 0.020 0.000 3.271 136 V HA 0.444 4.564 4.120 -0.000 0.000 0.327 136 V C 0.350 176.437 176.094 -0.012 0.000 1.389 136 V CA -0.150 62.113 62.300 -0.061 0.000 1.156 136 V CB -1.183 30.630 31.823 -0.017 0.000 1.103 136 V HN 0.375 nan 8.190 nan 0.000 0.453 137 N N 2.592 121.307 118.700 0.024 0.000 3.298 137 N HA 0.212 4.952 4.740 -0.000 0.000 0.292 137 N C -0.799 174.717 175.510 0.010 0.000 1.271 137 N CA -0.008 53.065 53.050 0.038 0.000 1.184 137 N CB -0.118 38.408 38.487 0.067 0.000 1.452 137 N HN 0.719 nan 8.380 nan 0.000 0.534 138 D N -0.308 120.092 120.400 0.001 0.000 2.857 138 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 138 D C 0.654 176.976 176.300 0.037 0.000 1.192 138 D CA -0.316 53.685 54.000 0.002 0.000 0.857 138 D CB 1.748 42.588 40.800 0.066 0.000 1.645 138 D HN 0.340 nan 8.370 nan 0.000 0.482 139 T N -0.972 113.641 114.554 0.098 0.000 3.085 139 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 139 T C 1.430 176.202 174.700 0.121 0.000 1.127 139 T CA 1.479 63.667 62.100 0.147 0.000 1.103 139 T CB -0.309 68.720 68.868 0.267 0.000 0.921 139 T HN 0.422 nan 8.240 nan 0.000 0.510 140 T N -1.194 113.443 114.554 0.137 0.000 3.054 140 T HA 0.624 4.974 4.350 -0.000 0.000 0.255 140 T C 0.807 175.564 174.700 0.094 0.000 1.035 140 T CA -0.068 62.110 62.100 0.129 0.000 0.941 140 T CB -0.169 68.808 68.868 0.181 0.000 1.026 140 T HN 0.516 nan 8.240 nan 0.000 0.533 141 A N 3.256 126.062 122.820 -0.023 0.000 2.445 141 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 141 A C -0.917 176.517 177.584 -0.249 0.000 1.075 141 A CA -1.341 50.507 52.037 -0.315 0.000 0.777 141 A CB 0.434 19.143 19.000 -0.484 0.000 1.013 141 A HN 0.304 nan 8.150 nan 0.000 0.493 142 P HA 0.061 nan 4.420 nan 0.000 0.255 142 P C -0.602 176.456 177.300 -0.404 0.000 1.248 142 P CA 0.766 63.632 63.100 -0.390 0.000 0.807 142 P CB 0.028 31.420 31.700 -0.513 0.000 1.150 143 Y N 0.514 120.714 120.300 -0.166 0.000 2.352 143 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 143 Y C 0.915 176.790 175.900 -0.041 0.000 0.992 143 Y CA -1.207 56.859 58.100 -0.055 0.000 1.100 143 Y CB 1.575 40.056 38.460 0.035 0.000 1.192 143 Y HN -0.384 nan 8.280 nan 0.000 0.458 144 K N 4.254 124.741 120.400 0.145 0.000 2.138 144 K HA 0.478 4.798 4.320 -0.000 0.000 0.263 144 K C -0.954 175.687 176.600 0.069 0.000 0.965 144 K CA -0.632 55.701 56.287 0.076 0.000 0.868 144 K CB 1.979 34.508 32.500 0.048 0.000 1.083 144 K HN 0.661 nan 8.250 nan 0.000 0.443 145 L N 2.305 123.564 121.223 0.061 0.000 2.282 145 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 145 L C 0.769 177.672 176.870 0.055 0.000 1.033 145 L CA -0.741 54.137 54.840 0.063 0.000 0.807 145 L CB 1.087 43.198 42.059 0.085 0.000 1.209 145 L HN 0.448 nan 8.230 nan 0.000 0.423 146 K N 2.467 122.894 120.400 0.045 0.000 2.543 146 K HA -0.074 4.246 4.320 -0.000 0.000 0.279 146 K C -0.518 176.109 176.600 0.044 0.000 1.001 146 K CA -0.082 56.226 56.287 0.036 0.000 1.088 146 K CB 0.279 32.794 32.500 0.026 0.000 0.863 146 K HN 0.484 nan 8.250 nan 0.000 0.488 147 D N 3.678 124.099 120.400 0.035 0.000 2.525 147 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 147 D C 0.165 176.487 176.300 0.037 0.000 1.137 147 D CA 0.911 54.933 54.000 0.036 0.000 0.868 147 D CB 0.106 40.922 40.800 0.027 0.000 1.180 147 D HN 0.672 nan 8.370 nan 0.000 0.465 148 N N -0.517 118.208 118.700 0.042 0.000 2.828 148 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 148 N C -0.613 174.923 175.510 0.043 0.000 1.044 148 N CA 0.396 53.469 53.050 0.039 0.000 0.851 148 N CB -0.830 37.673 38.487 0.026 0.000 1.136 148 N HN 0.501 nan 8.380 nan 0.000 0.572 149 S N -0.155 115.581 115.700 0.061 0.000 2.669 149 S HA 0.406 4.875 4.470 -0.000 0.000 0.270 149 S C 1.271 175.928 174.600 0.095 0.000 1.225 149 S CA -0.883 57.359 58.200 0.070 0.000 0.991 149 S CB 1.740 64.991 63.200 0.085 0.000 0.987 149 S HN 0.141 nan 8.310 nan 0.000 0.552 150 L N 0.408 121.682 121.223 0.085 0.000 2.021 150 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 150 L C 1.986 178.890 176.870 0.057 0.000 1.074 150 L CA 1.968 56.844 54.840 0.059 0.000 0.760 150 L CB -1.355 40.721 42.059 0.028 0.000 0.889 150 L HN 0.822 nan 8.230 nan 0.000 0.433 151 Y N -1.286 119.104 120.300 0.149 0.000 2.509 151 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 151 Y C 2.266 178.209 175.900 0.071 0.000 1.133 151 Y CA 0.800 58.969 58.100 0.115 0.000 1.283 151 Y CB -0.530 37.979 38.460 0.082 0.000 1.001 151 Y HN 0.272 nan 8.280 nan 0.000 0.555 152 A N -0.547 122.381 122.820 0.181 0.000 2.178 152 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 152 A C 1.851 179.484 177.584 0.082 0.000 1.157 152 A CA 0.297 52.404 52.037 0.116 0.000 0.780 152 A CB -0.700 18.358 19.000 0.097 0.000 0.828 152 A HN 0.457 nan 8.150 nan 0.000 0.476 153 L N -0.661 120.608 121.223 0.076 0.000 2.291 153 L HA -0.011 4.328 4.340 -0.000 0.000 0.214 153 L C 0.723 177.626 176.870 0.054 0.000 1.120 153 L CA 0.661 55.535 54.840 0.058 0.000 0.799 153 L CB -0.475 41.614 42.059 0.050 0.000 0.925 153 L HN 0.199 nan 8.230 nan 0.000 0.446 154 K N 0.507 120.943 120.400 0.059 0.000 2.087 154 K HA 0.259 4.579 4.320 -0.000 0.000 0.255 154 K C 0.001 176.626 176.600 0.041 0.000 0.988 154 K CA -0.987 55.331 56.287 0.050 0.000 0.915 154 K CB 0.834 33.365 32.500 0.051 0.000 1.043 154 K HN -0.242 nan 8.250 nan 0.000 0.457 155 K N 2.913 123.333 120.400 0.033 0.000 2.451 155 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 155 K C -2.127 174.470 176.600 -0.004 0.000 1.020 155 K CA -1.386 54.916 56.287 0.026 0.000 1.008 155 K CB -0.130 32.389 32.500 0.031 0.000 0.917 155 K HN 0.484 nan 8.250 nan 0.000 0.478 156 P HA 0.133 nan 4.420 nan 0.000 0.281 156 P C -0.354 176.759 177.300 -0.312 0.000 1.249 156 P CA -0.458 62.585 63.100 -0.094 0.000 0.810 156 P CB 0.998 32.675 31.700 -0.038 0.000 1.008 157 S N 0.918 116.434 115.700 -0.307 0.000 2.694 157 S HA 0.350 4.820 4.470 -0.000 0.000 0.278 157 S C 0.442 174.654 174.600 -0.646 0.000 1.152 157 S CA -0.496 57.441 58.200 -0.438 0.000 1.010 157 S CB 0.348 63.479 63.200 -0.115 0.000 1.104 157 S HN 0.563 nan 8.310 nan 0.000 0.547 158 H N -1.004 118.119 119.070 0.089 0.000 3.007 158 H HA 0.234 4.790 4.556 -0.000 0.000 0.251 158 H C 0.859 176.251 175.328 0.106 0.000 1.188 158 H CA -0.091 56.011 56.048 0.090 0.000 1.017 158 H CB -0.465 29.333 29.762 0.061 0.000 1.805 158 H HN 0.792 nan 8.280 nan 0.000 0.659 159 C N -1.607 117.799 119.300 0.176 0.000 2.780 159 C HA 0.187 4.646 4.460 -0.000 0.000 0.267 159 C C 2.303 177.394 174.990 0.168 0.000 1.266 159 C CA -0.560 58.543 59.018 0.142 0.000 1.709 159 C CB -1.662 26.130 27.740 0.088 0.000 1.975 159 C HN 0.270 nan 8.230 nan 0.000 0.582 160 F N 2.876 122.907 119.950 0.135 0.000 2.043 160 F HA -0.181 4.345 4.527 -0.000 0.000 0.297 160 F C 2.645 178.596 175.800 0.252 0.000 1.121 160 F CA 2.540 60.682 58.000 0.236 0.000 1.199 160 F CB -0.225 38.872 39.000 0.162 0.000 0.968 160 F HN 0.163 nan 8.300 nan 0.000 0.478 161 K N 0.238 120.848 120.400 0.350 0.000 2.026 161 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 161 K C 2.200 178.833 176.600 0.055 0.000 1.048 161 K CA 1.860 58.270 56.287 0.206 0.000 0.929 161 K CB -0.428 32.171 32.500 0.166 0.000 0.713 161 K HN 0.400 nan 8.250 nan 0.000 0.439 162 E N 0.432 120.656 120.200 0.038 0.000 2.118 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 162 E C 1.515 178.054 176.600 -0.102 0.000 0.992 162 E CA 1.448 57.839 56.400 -0.015 0.000 0.804 162 E CB 0.192 29.893 29.700 0.002 0.000 0.741 162 E HN 0.270 nan 8.360 nan 0.000 0.458 163 K N -0.946 119.337 120.400 -0.196 0.000 2.305 163 K HA -0.019 4.301 4.320 -0.000 0.000 0.199 163 K C 0.038 176.201 176.600 -0.728 0.000 1.047 163 K CA 0.579 56.585 56.287 -0.469 0.000 0.976 163 K CB 0.243 32.378 32.500 -0.609 0.000 0.765 163 K HN 0.212 nan 8.250 nan 0.000 0.474 164 H N -1.085 117.811 119.070 -0.290 0.000 2.439 164 H HA 0.164 4.720 4.556 -0.000 0.000 0.230 164 H C -2.307 172.960 175.328 -0.102 0.000 1.420 164 H CA -1.679 54.219 56.048 -0.250 0.000 1.305 164 H CB 0.877 30.339 29.762 -0.501 0.000 1.667 164 H HN -0.017 nan 8.280 nan 0.000 0.515 165 P HA -0.227 nan 4.420 nan 0.000 0.214 165 P C 1.733 179.044 177.300 0.018 0.000 1.163 165 P CA 1.230 64.339 63.100 0.015 0.000 0.883 165 P CB 0.456 32.154 31.700 -0.003 0.000 0.788 166 N N -0.466 118.246 118.700 0.019 0.000 2.084 166 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 166 N C 1.674 177.187 175.510 0.005 0.000 1.030 166 N CA 1.067 54.124 53.050 0.012 0.000 0.849 166 N CB -0.516 37.983 38.487 0.020 0.000 1.012 166 N HN -0.082 nan 8.380 nan 0.000 0.423 167 L N 1.810 123.050 121.223 0.029 0.000 1.989 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 167 L C 2.612 179.443 176.870 -0.064 0.000 1.071 167 L CA 1.588 56.428 54.840 0.000 0.000 0.749 167 L CB -1.400 40.683 42.059 0.041 0.000 0.890 167 L HN 0.255 nan 8.230 nan 0.000 0.431 168 C N -0.196 119.099 119.300 -0.008 0.000 2.413 168 C HA -0.164 4.295 4.460 -0.000 0.000 0.276 168 C C 2.996 177.936 174.990 -0.083 0.000 1.236 168 C CA 0.819 59.809 59.018 -0.046 0.000 1.735 168 C CB -1.669 26.096 27.740 0.042 0.000 2.031 168 C HN 0.751 nan 8.230 nan 0.000 0.474 169 A N -0.322 122.471 122.820 -0.046 0.000 1.873 169 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 169 A C 2.402 179.944 177.584 -0.070 0.000 1.193 169 A CA 2.345 54.354 52.037 -0.046 0.000 0.629 169 A CB -1.099 17.886 19.000 -0.025 0.000 0.826 169 A HN 0.421 nan 8.150 nan 0.000 0.447 170 V N -0.407 119.458 119.914 -0.082 0.000 2.453 170 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 170 V C 2.416 178.362 176.094 -0.247 0.000 1.048 170 V CA 2.117 64.358 62.300 -0.098 0.000 1.049 170 V CB -0.255 31.550 31.823 -0.030 0.000 0.672 170 V HN 0.326 nan 8.190 nan 0.000 0.457 171 V N 0.665 120.370 119.914 -0.349 0.000 2.358 171 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 171 V C 1.798 177.739 176.094 -0.254 0.000 1.047 171 V CA 2.398 64.424 62.300 -0.456 0.000 1.035 171 V CB -1.113 30.394 31.823 -0.527 0.000 0.658 171 V HN 0.659 nan 8.190 nan 0.000 0.452 172 N N 0.185 118.774 118.700 -0.184 0.000 2.471 172 N HA -0.047 4.693 4.740 -0.000 0.000 0.205 172 N C -0.032 175.438 175.510 -0.067 0.000 1.251 172 N CA 0.053 53.037 53.050 -0.110 0.000 0.843 172 N CB -0.116 38.319 38.487 -0.086 0.000 1.044 172 N HN 0.322 nan 8.380 nan 0.000 0.461 173 D N 0.402 120.766 120.400 -0.060 0.000 2.931 173 D HA -0.207 4.433 4.640 -0.000 0.000 0.228 173 D C 0.229 176.523 176.300 -0.010 0.000 1.180 173 D CA 1.128 55.119 54.000 -0.016 0.000 0.784 173 D CB -0.854 39.941 40.800 -0.008 0.000 1.093 173 D HN 0.598 nan 8.370 nan 0.000 0.421 174 E N -0.920 119.267 120.200 -0.021 0.000 2.474 174 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 174 E C 0.248 176.843 176.600 -0.007 0.000 1.039 174 E CA 0.177 56.568 56.400 -0.014 0.000 0.881 174 E CB 0.582 30.270 29.700 -0.020 0.000 0.970 174 E HN 0.051 nan 8.360 nan 0.000 0.486 175 S N 0.321 116.019 115.700 -0.003 0.000 2.667 175 S HA 0.290 4.760 4.470 -0.000 0.000 0.292 175 S C -1.224 173.391 174.600 0.025 0.000 1.126 175 S CA -0.970 57.232 58.200 0.004 0.000 0.881 175 S CB 1.819 65.016 63.200 -0.005 0.000 1.132 175 S HN 0.109 nan 8.310 nan 0.000 0.492 176 D N 0.992 121.408 120.400 0.027 0.000 2.381 176 D HA 0.412 5.052 4.640 -0.000 0.000 0.235 176 D C -1.628 174.704 176.300 0.053 0.000 1.068 176 D CA -2.298 51.732 54.000 0.049 0.000 0.832 176 D CB 1.456 42.275 40.800 0.031 0.000 1.101 176 D HN 0.048 nan 8.370 nan 0.000 0.515 177 P HA -0.148 nan 4.420 nan 0.000 0.218 177 P C 1.456 178.781 177.300 0.041 0.000 1.146 177 P CA 0.846 64.016 63.100 0.116 0.000 0.813 177 P CB 0.386 32.205 31.700 0.198 0.000 0.778 178 L N -0.944 120.287 121.223 0.013 0.000 2.291 178 L HA -0.013 4.326 4.340 -0.000 0.000 0.214 178 L C 1.495 178.317 176.870 -0.080 0.000 1.120 178 L CA 0.980 55.765 54.840 -0.091 0.000 0.799 178 L CB -0.656 41.365 42.059 -0.063 0.000 0.925 178 L HN -0.129 nan 8.230 nan 0.000 0.446 179 K N 1.643 122.017 120.400 -0.042 0.000 2.333 179 K HA 0.331 4.650 4.320 -0.000 0.000 0.241 179 K C -0.396 176.167 176.600 -0.062 0.000 1.193 179 K CA 0.007 56.267 56.287 -0.045 0.000 1.142 179 K CB 0.291 32.773 32.500 -0.030 0.000 1.731 179 K HN 0.193 nan 8.250 nan 0.000 0.344 180 R N -0.592 119.862 120.500 -0.076 0.000 2.781 180 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 180 R C 0.078 176.315 176.300 -0.104 0.000 1.025 180 R CA -1.034 54.983 56.100 -0.138 0.000 0.914 180 R CB 1.316 31.525 30.300 -0.153 0.000 1.236 180 R HN 0.431 nan 8.270 nan 0.000 0.465 181 G N 0.141 108.783 108.800 -0.262 0.000 2.716 181 G HA2 0.030 3.990 3.960 -0.000 0.000 0.251 181 G HA3 0.030 3.990 3.960 -0.000 0.000 0.251 181 G C 0.152 175.214 174.900 0.269 0.000 1.224 181 G CA -0.112 44.981 45.100 -0.012 0.000 0.891 181 G HN 0.475 nan 8.290 nan 0.000 0.561 182 F N 0.865 120.956 119.950 0.235 0.000 2.037 182 F HA 0.409 4.935 4.527 -0.000 0.000 0.291 182 F C 1.171 177.109 175.800 0.230 0.000 1.137 182 F CA 1.251 59.319 58.000 0.113 0.000 1.178 182 F CB -0.235 38.746 39.000 -0.031 0.000 0.995 182 F HN 0.598 nan 8.300 nan 0.000 0.472 183 A N -0.297 122.464 122.820 -0.098 0.000 2.517 183 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 183 A C -0.632 176.697 177.584 -0.425 0.000 1.050 183 A CA -0.137 51.688 52.037 -0.355 0.000 0.694 183 A CB 0.624 19.132 19.000 -0.821 0.000 1.277 183 A HN 0.409 nan 8.150 nan 0.000 0.400 184 S N 0.453 115.868 115.700 -0.476 0.000 2.646 184 S HA 0.846 5.316 4.470 -0.000 0.000 0.276 184 S C -0.726 173.856 174.600 -0.030 0.000 1.222 184 S CA -0.443 57.414 58.200 -0.571 0.000 1.014 184 S CB 1.275 63.997 63.200 -0.798 0.000 0.991 184 S HN 1.598 nan 8.310 nan 0.000 0.533 185 F N 1.169 121.104 119.950 -0.025 0.000 2.689 185 F HA 0.554 5.081 4.527 -0.000 0.000 0.332 185 F C -1.849 174.021 175.800 0.116 0.000 1.209 185 F CA -0.972 57.063 58.000 0.058 0.000 1.028 185 F CB 1.235 40.305 39.000 0.117 0.000 1.291 185 F HN 0.498 nan 8.300 nan 0.000 0.500 186 V N 5.473 125.130 119.914 -0.428 0.000 2.409 186 V HA 0.935 5.055 4.120 -0.000 0.000 0.290 186 V C -0.468 175.270 176.094 -0.594 0.000 1.017 186 V CA -0.314 61.731 62.300 -0.426 0.000 0.841 186 V CB 0.946 32.705 31.823 -0.107 0.000 1.003 186 V HN 1.073 nan 8.190 nan 0.000 0.426 187 A N 3.137 125.541 122.820 -0.693 0.000 2.574 187 A HA 0.748 5.067 4.320 -0.000 0.000 0.297 187 A C 0.266 177.691 177.584 -0.265 0.000 1.062 187 A CA -0.294 51.469 52.037 -0.457 0.000 0.686 187 A CB 2.051 20.727 19.000 -0.539 0.000 1.285 187 A HN 0.559 nan 8.150 nan 0.000 0.403 188 S N 0.270 115.885 115.700 -0.142 0.000 2.502 188 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 188 S C 0.672 175.243 174.600 -0.048 0.000 1.009 188 S CA 0.151 58.298 58.200 -0.088 0.000 0.908 188 S CB -0.063 63.099 63.200 -0.063 0.000 0.801 188 S HN 0.743 nan 8.310 nan 0.000 0.505 189 N N 1.995 120.681 118.700 -0.024 0.000 2.417 189 N HA 0.205 4.944 4.740 -0.000 0.000 0.274 189 N C -2.065 173.454 175.510 0.016 0.000 0.987 189 N CA -1.868 51.184 53.050 0.003 0.000 0.912 189 N CB 1.885 40.388 38.487 0.027 0.000 1.177 189 N HN -0.062 nan 8.380 nan 0.000 0.490 190 P HA -0.087 nan 4.420 nan 0.000 0.218 190 P C -0.000 177.305 177.300 0.009 0.000 1.152 190 P CA 0.716 63.816 63.100 0.001 0.000 0.826 190 P CB 0.053 31.743 31.700 -0.017 0.000 0.790 191 N N 1.217 119.927 118.700 0.016 0.000 2.416 191 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 191 N C -0.729 174.808 175.510 0.045 0.000 1.245 191 N CA 0.164 53.229 53.050 0.024 0.000 0.940 191 N CB -0.668 37.834 38.487 0.026 0.000 1.175 191 N HN 0.092 nan 8.380 nan 0.000 0.483 192 A N 5.452 128.296 122.820 0.040 0.000 2.881 192 A HA 0.253 4.573 4.320 -0.000 0.000 0.265 192 A C -1.683 175.914 177.584 0.022 0.000 1.297 192 A CA -0.682 51.389 52.037 0.058 0.000 0.989 192 A CB 0.560 19.608 19.000 0.079 0.000 1.421 192 A HN 0.505 nan 8.150 nan 0.000 0.688 193 P HA -0.228 nan 4.420 nan 0.000 0.218 193 P C 1.390 178.698 177.300 0.013 0.000 1.150 193 P CA 1.311 64.423 63.100 0.020 0.000 0.841 193 P CB 0.082 31.803 31.700 0.035 0.000 0.784 194 I N -0.475 120.087 120.570 -0.013 0.000 2.400 194 I HA -0.043 4.126 4.170 -0.000 0.000 0.248 194 I C 2.877 178.937 176.117 -0.094 0.000 1.109 194 I CA 0.834 62.105 61.300 -0.049 0.000 1.425 194 I CB -1.595 36.207 38.000 -0.330 0.000 1.094 194 I HN -0.026 nan 8.210 nan 0.000 0.425 195 R N 1.585 121.986 120.500 -0.165 0.000 2.081 195 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 195 R C 1.949 178.065 176.300 -0.306 0.000 1.131 195 R CA 1.893 57.772 56.100 -0.368 0.000 0.960 195 R CB -0.156 30.062 30.300 -0.136 0.000 0.856 195 R HN 0.459 nan 8.270 nan 0.000 0.436 196 N N -0.178 118.438 118.700 -0.140 0.000 2.142 196 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 196 N C 1.787 177.267 175.510 -0.050 0.000 1.023 196 N CA 0.877 53.865 53.050 -0.104 0.000 0.852 196 N CB -0.154 38.289 38.487 -0.074 0.000 0.998 196 N HN 0.258 nan 8.380 nan 0.000 0.424 197 A N 0.639 123.460 122.820 0.003 0.000 1.978 197 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 197 A C 1.875 179.470 177.584 0.018 0.000 1.170 197 A CA 1.146 53.216 52.037 0.054 0.000 0.636 197 A CB -0.721 18.372 19.000 0.155 0.000 0.810 197 A HN 0.372 nan 8.150 nan 0.000 0.448 198 F N -1.835 117.993 119.950 -0.204 0.000 2.270 198 F HA 0.006 4.532 4.527 -0.000 0.000 0.295 198 F C 2.045 177.587 175.800 -0.430 0.000 1.087 198 F CA 1.346 59.093 58.000 -0.422 0.000 1.365 198 F CB -0.223 38.248 39.000 -0.882 0.000 1.056 198 F HN 0.379 nan 8.300 nan 0.000 0.506 199 Y N 1.049 121.096 120.300 -0.422 0.000 2.200 199 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 199 Y C 2.038 177.710 175.900 -0.379 0.000 1.137 199 Y CA 1.917 59.720 58.100 -0.495 0.000 1.163 199 Y CB -0.708 37.363 38.460 -0.648 0.000 0.988 199 Y HN -0.010 nan 8.280 nan 0.000 0.518 200 D N 0.374 120.746 120.400 -0.046 0.000 2.117 200 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 200 D C 2.199 178.354 176.300 -0.241 0.000 0.987 200 D CA 1.597 55.554 54.000 -0.073 0.000 0.829 200 D CB -0.553 40.233 40.800 -0.024 0.000 0.961 200 D HN 0.486 nan 8.370 nan 0.000 0.460 201 A N 0.040 122.665 122.820 -0.324 0.000 2.067 201 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 201 A C 2.037 179.327 177.584 -0.490 0.000 1.156 201 A CA 0.514 52.323 52.037 -0.379 0.000 0.683 201 A CB -0.255 18.504 19.000 -0.401 0.000 0.808 201 A HN 0.210 nan 8.150 nan 0.000 0.455 202 L N -0.205 120.647 121.223 -0.619 0.000 2.202 202 L HA 0.149 4.488 4.340 -0.000 0.000 0.205 202 L C 1.516 178.159 176.870 -0.377 0.000 1.083 202 L CA 1.727 56.263 54.840 -0.507 0.000 0.790 202 L CB -0.529 41.218 42.059 -0.519 0.000 0.942 202 L HN 0.374 nan 8.230 nan 0.000 0.452 203 N N -0.619 117.752 118.700 -0.550 0.000 2.627 203 N HA -0.099 4.641 4.740 -0.000 0.000 0.196 203 N C 0.569 175.913 175.510 -0.277 0.000 1.268 203 N CA 0.828 53.586 53.050 -0.487 0.000 0.904 203 N CB -0.113 37.937 38.487 -0.728 0.000 1.016 203 N HN 0.448 nan 8.380 nan 0.000 0.448 204 S N -1.817 113.728 115.700 -0.258 0.000 2.809 204 S HA 0.353 4.823 4.470 -0.000 0.000 0.248 204 S C 0.758 175.237 174.600 -0.202 0.000 1.071 204 S CA -0.628 57.456 58.200 -0.193 0.000 1.059 204 S CB -0.298 62.804 63.200 -0.164 0.000 0.923 204 S HN 0.233 nan 8.310 nan 0.000 0.516 205 I N 0.185 120.602 120.570 -0.255 0.000 4.033 205 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 205 I C 0.387 176.281 176.117 -0.372 0.000 1.210 205 I CA 0.131 61.247 61.300 -0.306 0.000 1.341 205 I CB 0.835 38.594 38.000 -0.402 0.000 1.369 205 I HN 0.379 nan 8.210 nan 0.000 0.453 206 E N -0.126 119.825 120.200 -0.416 0.000 2.388 206 E HA 0.293 4.643 4.350 -0.000 0.000 0.281 206 E C -2.633 173.868 176.600 -0.165 0.000 1.046 206 E CA -1.746 54.451 56.400 -0.338 0.000 0.825 206 E CB 2.362 31.700 29.700 -0.604 0.000 1.243 206 E HN -0.241 nan 8.360 nan 0.000 0.438 207 P HA 0.016 nan 4.420 nan 0.000 0.267 207 P C -1.101 176.241 177.300 0.069 0.000 1.200 207 P CA -0.133 62.962 63.100 -0.010 0.000 0.772 207 P CB 0.533 32.250 31.700 0.028 0.000 0.855 208 V N 3.202 123.100 119.914 -0.026 0.000 2.427 208 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 208 V C 0.277 176.411 176.094 0.067 0.000 1.034 208 V CA -0.227 62.052 62.300 -0.035 0.000 0.893 208 V CB 1.570 33.192 31.823 -0.334 0.000 0.982 208 V HN 0.482 nan 8.190 nan 0.000 0.452 209 T N 4.015 118.571 114.554 0.002 0.000 2.729 209 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 209 T C 0.478 175.283 174.700 0.176 0.000 0.928 209 T CA -0.151 61.969 62.100 0.033 0.000 1.045 209 T CB 0.875 69.623 68.868 -0.201 0.000 0.902 209 T HN 0.917 nan 8.240 nan 0.000 0.500 210 G N 1.078 110.006 108.800 0.214 0.000 2.322 210 G HA2 0.515 4.475 3.960 -0.000 0.000 0.309 210 G HA3 0.515 4.475 3.960 -0.000 0.000 0.309 210 G C 0.692 175.564 174.900 -0.045 0.000 1.121 210 G CA -0.844 44.378 45.100 0.203 0.000 0.886 210 G HN 0.822 nan 8.290 nan 0.000 0.447 211 G N 0.807 109.501 108.800 -0.176 0.000 3.192 211 G HA2 0.489 4.448 3.960 -0.000 0.000 0.239 211 G HA3 0.489 4.448 3.960 -0.000 0.000 0.239 211 G C 0.624 175.276 174.900 -0.413 0.000 1.084 211 G CA 0.519 45.243 45.100 -0.627 0.000 0.784 211 G HN 0.950 nan 8.290 nan 0.000 0.540 212 G N -0.259 108.364 108.800 -0.295 0.000 3.075 212 G HA2 0.424 4.383 3.960 -0.000 0.000 0.253 212 G HA3 0.424 4.383 3.960 -0.000 0.000 0.253 212 G C 0.898 175.680 174.900 -0.197 0.000 1.353 212 G CA 0.442 45.391 45.100 -0.251 0.000 1.051 212 G HN 0.013 nan 8.290 nan 0.000 0.553 213 S N -1.217 114.387 115.700 -0.159 0.000 2.355 213 S HA -0.043 4.427 4.470 -0.000 0.000 0.222 213 S C 1.316 175.857 174.600 -0.097 0.000 1.031 213 S CA 0.363 58.496 58.200 -0.112 0.000 0.993 213 S CB -0.199 62.950 63.200 -0.085 0.000 0.859 213 S HN 0.325 nan 8.310 nan 0.000 0.453 214 V N 3.589 123.438 119.914 -0.108 0.000 2.655 214 V HA 0.115 4.234 4.120 -0.000 0.000 0.300 214 V C 0.675 176.770 176.094 0.002 0.000 1.044 214 V CA -0.257 62.017 62.300 -0.044 0.000 1.095 214 V CB 0.002 31.835 31.823 0.017 0.000 0.952 214 V HN 0.438 nan 8.190 nan 0.000 0.485 215 R N 2.050 122.517 120.500 -0.056 0.000 3.266 215 R HA -0.204 4.135 4.340 -0.000 0.000 0.245 215 R C 0.419 176.727 176.300 0.014 0.000 0.941 215 R CA 0.394 56.437 56.100 -0.095 0.000 0.638 215 R CB -1.785 28.253 30.300 -0.437 0.000 1.019 215 R HN 0.899 nan 8.270 nan 0.000 0.462 216 N N 0.538 119.221 118.700 -0.029 0.000 2.454 216 N HA 0.014 4.754 4.740 -0.000 0.000 0.254 216 N C 0.336 175.828 175.510 -0.030 0.000 1.228 216 N CA 0.937 53.954 53.050 -0.055 0.000 0.900 216 N CB 0.801 39.225 38.487 -0.104 0.000 1.089 216 N HN 0.155 nan 8.380 nan 0.000 0.449 217 T N 3.108 117.635 114.554 -0.045 0.000 2.989 217 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 217 T C 1.751 176.415 174.700 -0.060 0.000 0.981 217 T CA -0.050 62.042 62.100 -0.012 0.000 0.980 217 T CB 0.201 69.102 68.868 0.055 0.000 1.133 217 T HN 0.420 nan 8.240 nan 0.000 0.489 218 L N 0.993 122.100 121.223 -0.192 0.000 2.275 218 L HA 0.221 4.560 4.340 -0.000 0.000 0.215 218 L C 2.001 178.752 176.870 -0.198 0.000 1.119 218 L CA 0.968 55.627 54.840 -0.302 0.000 0.790 218 L CB -0.652 40.894 42.059 -0.854 0.000 0.919 218 L HN 0.508 nan 8.230 nan 0.000 0.443 219 G N -0.343 108.354 108.800 -0.171 0.000 2.141 219 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 219 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 219 G C -0.043 174.911 174.900 0.090 0.000 0.984 219 G CA 0.096 45.198 45.100 0.004 0.000 0.660 219 G HN 0.536 nan 8.290 nan 0.000 0.525 220 Y N -2.337 117.925 120.300 -0.064 0.000 2.583 220 Y HA 0.549 5.099 4.550 -0.000 0.000 0.330 220 Y C -0.763 175.063 175.900 -0.124 0.000 1.185 220 Y CA -1.573 56.480 58.100 -0.079 0.000 1.107 220 Y CB 0.097 38.515 38.460 -0.069 0.000 1.344 220 Y HN 0.074 nan 8.280 nan 0.000 0.463 221 N N 2.138 120.794 118.700 -0.074 0.000 2.470 221 N HA 0.336 5.076 4.740 -0.000 0.000 0.268 221 N C -0.449 175.004 175.510 -0.095 0.000 1.136 221 N CA -0.655 52.295 53.050 -0.167 0.000 0.961 221 N CB 1.886 40.311 38.487 -0.103 0.000 1.067 221 N HN 0.644 nan 8.380 nan 0.000 0.468 222 V N 3.029 122.770 119.914 -0.288 0.000 2.953 222 V HA -0.132 3.987 4.120 -0.000 0.000 0.304 222 V C 1.442 177.504 176.094 -0.053 0.000 1.138 222 V CA 0.934 63.119 62.300 -0.193 0.000 1.266 222 V CB 0.944 32.459 31.823 -0.514 0.000 0.923 222 V HN 0.777 nan 8.190 nan 0.000 0.505 223 K N 4.172 124.575 120.400 0.006 0.000 2.044 223 K HA 0.026 4.345 4.320 -0.000 0.000 0.204 223 K C 0.891 177.480 176.600 -0.018 0.000 1.045 223 K CA 0.764 57.043 56.287 -0.012 0.000 0.951 223 K CB 0.030 32.516 32.500 -0.023 0.000 0.738 223 K HN 0.808 nan 8.250 nan 0.000 0.443 224 N N 0.945 119.645 118.700 0.001 0.000 2.479 224 N HA 0.012 4.752 4.740 -0.000 0.000 0.261 224 N C 0.209 175.785 175.510 0.110 0.000 0.979 224 N CA 0.001 53.066 53.050 0.025 0.000 0.930 224 N CB 1.724 40.182 38.487 -0.048 0.000 1.172 224 N HN 0.088 nan 8.380 nan 0.000 0.499 225 K N 3.607 124.074 120.400 0.111 0.000 2.026 225 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 225 K C 0.994 177.738 176.600 0.241 0.000 1.048 225 K CA 1.358 57.746 56.287 0.169 0.000 0.929 225 K CB 0.146 32.707 32.500 0.101 0.000 0.713 225 K HN 0.486 nan 8.250 nan 0.000 0.439 226 N N 0.913 119.756 118.700 0.237 0.000 2.244 226 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 226 N C 1.694 177.374 175.510 0.285 0.000 1.016 226 N CA 1.225 54.446 53.050 0.285 0.000 0.866 226 N CB -0.116 38.595 38.487 0.373 0.000 0.980 226 N HN 0.348 nan 8.380 nan 0.000 0.430 227 E N 0.761 121.148 120.200 0.312 0.000 2.072 227 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 227 E C 1.756 178.510 176.600 0.256 0.000 0.985 227 E CA 0.689 57.234 56.400 0.240 0.000 0.801 227 E CB -0.477 29.299 29.700 0.127 0.000 0.750 227 E HN 0.267 nan 8.360 nan 0.000 0.452 228 F N 1.095 121.124 119.950 0.131 0.000 2.102 228 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 228 F C 1.750 177.692 175.800 0.238 0.000 1.105 228 F CA 1.564 59.666 58.000 0.170 0.000 1.239 228 F CB -0.341 38.726 39.000 0.111 0.000 0.991 228 F HN 0.055 nan 8.300 nan 0.000 0.474 229 L N 0.236 121.484 121.223 0.042 0.000 2.191 229 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 229 L C 2.564 179.452 176.870 0.030 0.000 1.103 229 L CA 1.383 56.170 54.840 -0.088 0.000 0.769 229 L CB -1.378 40.693 42.059 0.020 0.000 0.908 229 L HN 0.374 nan 8.230 nan 0.000 0.438 230 S N -0.682 115.064 115.700 0.077 0.000 2.507 230 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 230 S C 1.602 176.208 174.600 0.009 0.000 0.988 230 S CA 0.561 58.801 58.200 0.066 0.000 0.944 230 S CB -0.211 63.032 63.200 0.072 0.000 0.762 230 S HN 0.550 nan 8.310 nan 0.000 0.526 231 Q N -0.303 119.478 119.800 -0.031 0.000 2.403 231 Q HA 0.236 4.576 4.340 -0.000 0.000 0.203 231 Q C -0.821 174.768 176.000 -0.685 0.000 0.932 231 Q CA 0.244 55.874 55.803 -0.287 0.000 0.945 231 Q CB 0.148 28.713 28.738 -0.288 0.000 1.045 231 Q HN 0.689 nan 8.270 nan 0.000 0.511 232 Y N -0.975 119.246 120.300 -0.131 0.000 2.570 232 Y HA 0.267 4.817 4.550 -0.000 0.000 0.345 232 Y C 0.891 176.726 175.900 -0.108 0.000 1.014 232 Y CA -1.152 56.876 58.100 -0.120 0.000 1.063 232 Y CB 1.182 39.528 38.460 -0.190 0.000 1.272 232 Y HN -0.319 nan 8.280 nan 0.000 0.477 233 K N 0.732 121.131 120.400 -0.001 0.000 2.155 233 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 233 K C -0.737 175.654 176.600 -0.350 0.000 1.052 233 K CA 1.229 57.401 56.287 -0.191 0.000 0.948 233 K CB 0.123 32.373 32.500 -0.416 0.000 0.728 233 K HN 0.381 nan 8.250 nan 0.000 0.448 234 F N -0.598 119.311 119.950 -0.069 0.000 2.603 234 F HA 0.298 4.825 4.527 -0.000 0.000 0.317 234 F C -0.462 175.246 175.800 -0.153 0.000 1.066 234 F CA -1.427 56.497 58.000 -0.126 0.000 0.941 234 F CB 1.442 40.261 39.000 -0.302 0.000 1.291 234 F HN -0.228 nan 8.300 nan 0.000 0.472 235 N N 1.257 120.022 118.700 0.108 0.000 2.399 235 N HA 0.406 5.146 4.740 -0.000 0.000 0.284 235 N C -1.849 173.709 175.510 0.081 0.000 1.025 235 N CA -0.567 52.505 53.050 0.037 0.000 0.885 235 N CB 1.404 39.898 38.487 0.012 0.000 1.339 235 N HN 0.583 nan 8.380 nan 0.000 0.487 236 L N 4.504 125.789 121.223 0.103 0.000 2.515 236 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 236 L C -0.534 176.486 176.870 0.250 0.000 1.131 236 L CA -0.023 54.925 54.840 0.179 0.000 0.905 236 L CB -0.441 41.741 42.059 0.205 0.000 1.246 236 L HN 0.779 nan 8.230 nan 0.000 0.463 237 C N 6.413 125.851 119.300 0.231 0.000 2.627 237 C HA 0.402 4.861 4.460 -0.000 0.000 0.369 237 C C -0.265 174.812 174.990 0.144 0.000 1.246 237 C CA -0.748 58.373 59.018 0.172 0.000 1.663 237 C CB -1.779 26.024 27.740 0.105 0.000 1.778 237 C HN 0.590 nan 8.230 nan 0.000 0.516 238 F N 2.898 122.825 119.950 -0.039 0.000 2.408 238 F HA 0.411 4.938 4.527 -0.000 0.000 0.344 238 F C 0.958 176.782 175.800 0.040 0.000 1.112 238 F CA -0.431 57.550 58.000 -0.031 0.000 1.096 238 F CB 0.912 39.918 39.000 0.011 0.000 1.129 238 F HN 0.374 nan 8.300 nan 0.000 0.486 239 E N 2.689 122.947 120.200 0.097 0.000 2.392 239 E HA 0.033 4.382 4.350 -0.000 0.000 0.259 239 E C 0.534 177.310 176.600 0.294 0.000 1.108 239 E CA -0.164 56.315 56.400 0.132 0.000 0.916 239 E CB 0.594 30.318 29.700 0.039 0.000 0.989 239 E HN 0.555 nan 8.360 nan 0.000 0.432 240 N N 0.386 119.234 118.700 0.246 0.000 2.309 240 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 240 N C 0.622 176.294 175.510 0.269 0.000 1.018 240 N CA 1.125 54.318 53.050 0.239 0.000 0.876 240 N CB 0.198 38.792 38.487 0.178 0.000 0.972 240 N HN 0.590 nan 8.380 nan 0.000 0.434 241 T N -3.219 111.498 114.554 0.271 0.000 2.821 241 T HA 0.291 4.640 4.350 -0.000 0.000 0.306 241 T C -0.919 173.863 174.700 0.137 0.000 1.313 241 T CA -0.967 61.267 62.100 0.223 0.000 1.012 241 T CB 2.690 71.612 68.868 0.088 0.000 1.298 241 T HN -0.054 nan 8.240 nan 0.000 0.502 242 Q N -0.057 119.782 119.800 0.065 0.000 2.241 242 Q HA 0.630 4.970 4.340 -0.000 0.000 0.254 242 Q C -0.440 175.525 176.000 -0.059 0.000 0.917 242 Q CA -0.553 55.175 55.803 -0.125 0.000 0.919 242 Q CB 0.905 29.548 28.738 -0.158 0.000 1.237 242 Q HN 1.177 nan 8.270 nan 0.000 0.434 243 G N 2.542 111.301 108.800 -0.069 0.000 2.766 243 G HA2 0.277 4.237 3.960 -0.000 0.000 0.297 243 G HA3 0.277 4.237 3.960 -0.000 0.000 0.297 243 G C -1.936 173.051 174.900 0.145 0.000 1.431 243 G CA -0.587 44.559 45.100 0.077 0.000 1.042 243 G HN 0.530 nan 8.290 nan 0.000 0.542 244 Y N 1.227 121.647 120.300 0.200 0.000 2.605 244 Y HA 0.353 4.903 4.550 -0.000 0.000 0.336 244 Y C 1.613 177.737 175.900 0.373 0.000 1.111 244 Y CA 1.741 59.955 58.100 0.190 0.000 1.422 244 Y CB 1.365 39.901 38.460 0.128 0.000 1.193 244 Y HN 1.284 nan 8.280 nan 0.000 0.526 245 G N 2.726 111.756 108.800 0.383 0.000 2.195 245 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.246 245 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.246 245 G C -0.080 175.146 174.900 0.543 0.000 0.984 245 G CA -0.291 45.100 45.100 0.485 0.000 0.633 245 G HN 0.579 nan 8.290 nan 0.000 0.525 246 Y N 2.113 122.523 120.300 0.184 0.000 2.570 246 Y HA 0.522 5.071 4.550 -0.000 0.000 0.336 246 Y C 0.255 176.184 175.900 0.048 0.000 1.284 246 Y CA -0.725 57.279 58.100 -0.160 0.000 1.761 246 Y CB 0.217 38.261 38.460 -0.694 0.000 1.724 246 Y HN 0.103 nan 8.280 nan 0.000 0.455 247 V N 5.623 125.545 119.914 0.014 0.000 2.328 247 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 247 V C 0.509 176.630 176.094 0.045 0.000 1.021 247 V CA -0.379 61.999 62.300 0.130 0.000 0.838 247 V CB 1.025 33.080 31.823 0.386 0.000 0.999 247 V HN 0.749 nan 8.190 nan 0.000 0.447 248 T N 1.343 115.841 114.554 -0.092 0.000 2.833 248 T HA 0.240 4.590 4.350 -0.000 0.000 0.292 248 T C 1.195 175.948 174.700 0.089 0.000 1.031 248 T CA -0.087 61.960 62.100 -0.089 0.000 0.937 248 T CB 0.771 69.518 68.868 -0.201 0.000 1.256 248 T HN 0.660 nan 8.240 nan 0.000 0.551 249 E N 0.290 120.530 120.200 0.066 0.000 2.338 249 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 249 E C 1.679 178.303 176.600 0.039 0.000 1.007 249 E CA 0.767 57.217 56.400 0.084 0.000 0.849 249 E CB -0.411 29.321 29.700 0.053 0.000 0.774 249 E HN 0.723 nan 8.360 nan 0.000 0.506 250 K N 0.919 121.335 120.400 0.027 0.000 2.020 250 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 250 K C 2.313 178.891 176.600 -0.037 0.000 1.050 250 K CA 1.719 58.014 56.287 0.013 0.000 0.929 250 K CB -0.321 32.203 32.500 0.040 0.000 0.714 250 K HN 0.157 nan 8.250 nan 0.000 0.443 251 I N 1.131 121.648 120.570 -0.088 0.000 2.394 251 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 251 I C 1.697 177.620 176.117 -0.322 0.000 1.136 251 I CA 0.852 61.953 61.300 -0.331 0.000 1.425 251 I CB 0.083 37.711 38.000 -0.620 0.000 1.079 251 I HN 0.150 nan 8.210 nan 0.000 0.425 252 I N 0.714 121.226 120.570 -0.097 0.000 2.315 252 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 252 I C 2.073 178.246 176.117 0.094 0.000 1.117 252 I CA 1.387 62.746 61.300 0.098 0.000 1.404 252 I CB -1.532 36.553 38.000 0.141 0.000 1.071 252 I HN 0.264 nan 8.210 nan 0.000 0.419 253 D N 1.206 121.615 120.400 0.015 0.000 2.117 253 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 253 D C 2.299 178.643 176.300 0.074 0.000 0.987 253 D CA 1.529 55.553 54.000 0.041 0.000 0.829 253 D CB 0.005 40.817 40.800 0.021 0.000 0.961 253 D HN 0.288 nan 8.370 nan 0.000 0.460 254 A N 0.151 122.952 122.820 -0.032 0.000 1.877 254 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 254 A C 2.154 179.730 177.584 -0.013 0.000 1.186 254 A CA 1.181 53.173 52.037 -0.076 0.000 0.620 254 A CB -1.208 17.659 19.000 -0.221 0.000 0.822 254 A HN 0.311 nan 8.150 nan 0.000 0.443 255 Y N -2.221 118.100 120.300 0.036 0.000 2.181 255 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 255 Y C 2.249 178.253 175.900 0.173 0.000 1.146 255 Y CA 1.369 59.536 58.100 0.112 0.000 1.164 255 Y CB -0.358 38.201 38.460 0.164 0.000 0.982 255 Y HN 0.416 nan 8.280 nan 0.000 0.515 256 F N 0.236 120.189 119.950 0.005 0.000 2.171 256 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 256 F C 2.064 177.846 175.800 -0.031 0.000 1.090 256 F CA 1.434 59.138 58.000 -0.493 0.000 1.293 256 F CB -0.277 38.338 39.000 -0.641 0.000 1.013 256 F HN -0.242 nan 8.300 nan 0.000 0.486 257 S N -1.140 114.625 115.700 0.109 0.000 2.671 257 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 257 S C -0.103 174.600 174.600 0.172 0.000 0.951 257 S CA 0.424 58.682 58.200 0.097 0.000 0.932 257 S CB -0.907 62.372 63.200 0.131 0.000 0.777 257 S HN 0.605 nan 8.310 nan 0.000 0.508 258 H N 1.127 120.240 119.070 0.072 0.000 2.770 258 H HA -0.160 4.396 4.556 -0.000 0.000 0.309 258 H C 0.025 175.366 175.328 0.022 0.000 1.206 258 H CA 1.108 57.204 56.048 0.080 0.000 1.147 258 H CB -1.504 28.297 29.762 0.065 0.000 1.422 258 H HN 0.326 nan 8.280 nan 0.000 0.420 259 T N -0.232 114.307 114.554 -0.025 0.000 2.906 259 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 259 T C 0.254 174.882 174.700 -0.119 0.000 1.061 259 T CA -0.707 61.346 62.100 -0.079 0.000 1.000 259 T CB 1.054 69.915 68.868 -0.012 0.000 1.103 259 T HN 0.301 nan 8.240 nan 0.000 0.486 260 I N 5.067 125.547 120.570 -0.150 0.000 2.379 260 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 260 I C -2.100 174.058 176.117 0.068 0.000 1.063 260 I CA -2.087 59.172 61.300 -0.069 0.000 1.351 260 I CB 1.205 39.151 38.000 -0.089 0.000 1.410 260 I HN 0.431 nan 8.210 nan 0.000 0.505 261 P HA 0.241 nan 4.420 nan 0.000 0.276 261 P C -0.529 176.894 177.300 0.206 0.000 1.230 261 P CA -0.076 63.029 63.100 0.008 0.000 0.776 261 P CB 0.672 32.215 31.700 -0.262 0.000 0.888 262 I N 3.707 124.395 120.570 0.197 0.000 2.337 262 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 262 I C -0.297 175.931 176.117 0.186 0.000 1.041 262 I CA -0.755 60.674 61.300 0.215 0.000 1.199 262 I CB 0.209 38.300 38.000 0.152 0.000 1.370 262 I HN 0.330 nan 8.210 nan 0.000 0.470 263 Y N 6.464 126.822 120.300 0.097 0.000 2.334 263 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 263 Y C -1.026 174.722 175.900 -0.253 0.000 1.130 263 Y CA -0.443 57.636 58.100 -0.035 0.000 1.163 263 Y CB 1.334 39.813 38.460 0.031 0.000 1.207 263 Y HN 0.569 nan 8.280 nan 0.000 0.471 264 W N 6.238 126.584 121.300 -1.590 0.000 3.439 264 W HA 0.546 5.206 4.660 -0.000 0.000 0.323 264 W C -0.614 175.193 176.519 -1.187 0.000 1.174 264 W CA 0.036 56.481 57.345 -1.499 0.000 1.224 264 W CB 1.508 29.503 29.460 -2.442 0.000 1.348 264 W HN 0.819 nan 8.180 nan 0.000 0.498 265 G N 1.529 109.665 108.800 -1.108 0.000 2.302 265 G HA2 0.096 4.056 3.960 -0.000 0.000 0.108 265 G HA3 0.096 4.056 3.960 -0.000 0.000 0.108 265 G C -0.472 174.110 174.900 -0.530 0.000 0.930 265 G CA 0.003 44.606 45.100 -0.828 0.000 1.168 265 G HN 0.757 nan 8.290 nan 0.000 0.398 266 S N 2.627 118.261 115.700 -0.109 0.000 2.448 266 S HA 0.519 4.989 4.470 -0.000 0.000 0.279 266 S C -1.305 172.967 174.600 -0.547 0.000 1.195 266 S CA -0.774 57.272 58.200 -0.256 0.000 1.051 266 S CB 1.454 64.657 63.200 0.005 0.000 0.948 266 S HN 0.098 nan 8.310 nan 0.000 0.493 267 P HA -0.030 nan 4.420 nan 0.000 0.228 267 P C 0.627 177.657 177.300 -0.450 0.000 1.151 267 P CA 0.637 63.060 63.100 -1.128 0.000 0.770 267 P CB 0.055 31.129 31.700 -1.044 0.000 0.786 268 S N -2.700 112.822 115.700 -0.296 0.000 2.575 268 S HA 0.098 4.568 4.470 -0.000 0.000 0.237 268 S C 1.473 176.043 174.600 -0.051 0.000 0.975 268 S CA -0.323 57.831 58.200 -0.077 0.000 0.960 268 S CB -0.920 62.309 63.200 0.048 0.000 0.822 268 S HN -0.041 nan 8.310 nan 0.000 0.472 269 V N 2.307 122.206 119.914 -0.025 0.000 2.453 269 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 269 V C 2.599 178.735 176.094 0.069 0.000 1.068 269 V CA 2.220 64.511 62.300 -0.015 0.000 1.070 269 V CB -1.189 30.499 31.823 -0.226 0.000 0.664 269 V HN 0.686 nan 8.190 nan 0.000 0.461 270 A N -0.739 122.151 122.820 0.117 0.000 2.131 270 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 270 A C 2.171 179.741 177.584 -0.022 0.000 1.158 270 A CA 1.967 54.073 52.037 0.116 0.000 0.665 270 A CB -0.497 18.534 19.000 0.051 0.000 0.795 270 A HN 0.686 nan 8.150 nan 0.000 0.460 271 K N -0.576 119.732 120.400 -0.153 0.000 2.167 271 K HA -0.063 4.256 4.320 -0.000 0.000 0.203 271 K C 1.021 177.409 176.600 -0.353 0.000 1.052 271 K CA 1.199 57.256 56.287 -0.385 0.000 0.956 271 K CB -0.054 31.916 32.500 -0.883 0.000 0.735 271 K HN 0.433 nan 8.250 nan 0.000 0.451 272 D N -0.451 119.784 120.400 -0.276 0.000 2.216 272 D HA 0.032 4.671 4.640 -0.000 0.000 0.208 272 D C -0.018 175.756 176.300 -0.876 0.000 0.960 272 D CA 0.947 54.695 54.000 -0.419 0.000 0.861 272 D CB 0.357 40.924 40.800 -0.389 0.000 0.985 272 D HN -0.035 nan 8.370 nan 0.000 0.493 273 F N 0.338 120.227 119.950 -0.103 0.000 2.576 273 F HA 0.212 4.739 4.527 -0.000 0.000 0.313 273 F C 0.372 176.244 175.800 0.120 0.000 1.078 273 F CA -1.461 56.502 58.000 -0.061 0.000 0.921 273 F CB 0.916 39.841 39.000 -0.125 0.000 1.232 273 F HN -0.364 nan 8.300 nan 0.000 0.459 274 N N 4.757 123.599 118.700 0.237 0.000 2.417 274 N HA 0.043 4.783 4.740 -0.000 0.000 0.272 274 N C -1.701 173.963 175.510 0.256 0.000 1.304 274 N CA -1.586 51.561 53.050 0.161 0.000 0.906 274 N CB 0.630 39.157 38.487 0.066 0.000 1.135 274 N HN 0.207 nan 8.380 nan 0.000 0.483 275 P HA -0.097 nan 4.420 nan 0.000 0.231 275 P C 0.160 177.272 177.300 -0.313 0.000 1.158 275 P CA 1.085 63.963 63.100 -0.369 0.000 0.763 275 P CB 0.231 31.770 31.700 -0.268 0.000 0.805 276 K N 0.019 120.369 120.400 -0.082 0.000 2.444 276 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 276 K C 1.665 178.297 176.600 0.054 0.000 1.024 276 K CA 0.726 57.005 56.287 -0.014 0.000 1.077 276 K CB -0.019 32.489 32.500 0.013 0.000 0.833 276 K HN 0.174 nan 8.250 nan 0.000 0.517 277 S N -0.059 115.717 115.700 0.127 0.000 2.557 277 S HA 0.188 4.658 4.470 -0.000 0.000 0.223 277 S C 0.085 174.938 174.600 0.422 0.000 0.969 277 S CA -0.816 57.553 58.200 0.281 0.000 0.927 277 S CB -0.438 62.979 63.200 0.361 0.000 0.806 277 S HN 0.257 nan 8.310 nan 0.000 0.489 278 F N -2.379 117.660 119.950 0.147 0.000 2.770 278 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 278 F C -1.574 174.357 175.800 0.219 0.000 1.154 278 F CA -1.630 56.446 58.000 0.127 0.000 0.923 278 F CB 0.962 39.975 39.000 0.021 0.000 1.301 278 F HN -0.269 nan 8.300 nan 0.000 0.449 279 V N 2.844 122.959 119.914 0.336 0.000 2.356 279 V HA 0.171 4.290 4.120 -0.000 0.000 0.258 279 V C -0.113 176.191 176.094 0.349 0.000 1.065 279 V CA -0.316 62.189 62.300 0.342 0.000 0.935 279 V CB 0.241 32.282 31.823 0.364 0.000 1.061 279 V HN 0.657 nan 8.190 nan 0.000 0.484 280 N N 4.960 123.725 118.700 0.108 0.000 2.508 280 N HA 0.081 4.820 4.740 -0.000 0.000 0.253 280 N C 0.923 176.629 175.510 0.328 0.000 1.145 280 N CA 0.017 53.214 53.050 0.246 0.000 0.973 280 N CB 1.409 39.871 38.487 -0.042 0.000 1.305 280 N HN 0.361 nan 8.380 nan 0.000 0.506 281 V N 3.144 123.208 119.914 0.250 0.000 2.794 281 V HA -0.216 3.904 4.120 -0.000 0.000 0.260 281 V C 1.697 177.930 176.094 0.232 0.000 1.103 281 V CA 1.396 63.817 62.300 0.201 0.000 1.125 281 V CB -0.857 30.849 31.823 -0.195 0.000 0.702 281 V HN 0.719 nan 8.190 nan 0.000 0.494 282 H N -0.710 118.530 119.070 0.282 0.000 2.535 282 H HA 0.015 4.571 4.556 -0.000 0.000 0.273 282 H C 1.341 176.726 175.328 0.096 0.000 0.983 282 H CA 0.843 57.007 56.048 0.194 0.000 1.238 282 H CB 0.079 29.888 29.762 0.078 0.000 1.412 282 H HN 0.472 nan 8.280 nan 0.000 0.562 283 D N 0.321 120.756 120.400 0.058 0.000 2.323 283 D HA 0.040 4.680 4.640 -0.000 0.000 0.239 283 D C -0.381 175.521 176.300 -0.662 0.000 1.129 283 D CA 0.356 54.184 54.000 -0.287 0.000 0.865 283 D CB -0.310 40.227 40.800 -0.437 0.000 0.913 283 D HN 0.124 nan 8.370 nan 0.000 0.517 284 F N -0.217 119.792 119.950 0.098 0.000 2.563 284 F HA 0.222 4.749 4.527 -0.000 0.000 0.316 284 F C 1.519 177.401 175.800 0.136 0.000 1.076 284 F CA -1.146 56.916 58.000 0.102 0.000 0.921 284 F CB 1.581 40.665 39.000 0.140 0.000 1.209 284 F HN -0.328 nan 8.300 nan 0.000 0.462 285 K N -0.101 120.458 120.400 0.265 0.000 2.366 285 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 285 K C -0.493 176.226 176.600 0.199 0.000 1.044 285 K CA 0.915 57.315 56.287 0.188 0.000 0.973 285 K CB -0.328 32.244 32.500 0.120 0.000 0.767 285 K HN 0.706 nan 8.250 nan 0.000 0.475 286 N N -1.281 117.579 118.700 0.267 0.000 2.825 286 N HA 0.204 4.944 4.740 -0.000 0.000 0.253 286 N C -0.125 175.631 175.510 0.411 0.000 1.426 286 N CA -0.968 52.209 53.050 0.213 0.000 0.851 286 N CB 0.035 38.581 38.487 0.098 0.000 1.470 286 N HN -0.160 nan 8.380 nan 0.000 0.517 287 F N -0.583 119.460 119.950 0.156 0.000 2.084 287 F HA -0.148 4.378 4.527 -0.000 0.000 0.296 287 F C 1.806 177.629 175.800 0.039 0.000 1.111 287 F CA 1.032 59.140 58.000 0.180 0.000 1.224 287 F CB -0.087 39.025 39.000 0.187 0.000 0.991 287 F HN 0.586 nan 8.300 nan 0.000 0.471 288 D N 0.735 121.266 120.400 0.218 0.000 2.268 288 D HA -0.330 4.310 4.640 -0.000 0.000 0.189 288 D C 1.897 178.221 176.300 0.039 0.000 1.010 288 D CA 2.218 56.263 54.000 0.074 0.000 0.862 288 D CB -0.263 40.574 40.800 0.062 0.000 0.943 288 D HN 0.346 nan 8.370 nan 0.000 0.451 289 E N -0.977 119.269 120.200 0.077 0.000 2.106 289 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 289 E C 1.931 178.425 176.600 -0.177 0.000 0.984 289 E CA 1.030 57.458 56.400 0.048 0.000 0.806 289 E CB -0.201 29.610 29.700 0.185 0.000 0.750 289 E HN 0.365 nan 8.360 nan 0.000 0.458 290 A N 1.158 123.791 122.820 -0.311 0.000 1.929 290 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 290 A C 2.126 179.533 177.584 -0.294 0.000 1.176 290 A CA 0.828 52.406 52.037 -0.765 0.000 0.628 290 A CB -0.386 18.413 19.000 -0.336 0.000 0.816 290 A HN 0.307 nan 8.150 nan 0.000 0.444 291 I N 0.669 121.150 120.570 -0.148 0.000 2.264 291 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 291 I C 1.690 177.740 176.117 -0.111 0.000 1.111 291 I CA 1.706 62.900 61.300 -0.177 0.000 1.382 291 I CB -1.201 36.660 38.000 -0.230 0.000 1.060 291 I HN 0.316 nan 8.210 nan 0.000 0.418 292 D N -0.192 120.165 120.400 -0.072 0.000 2.144 292 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 292 D C 2.040 178.387 176.300 0.079 0.000 0.984 292 D CA 1.176 55.179 54.000 0.005 0.000 0.834 292 D CB -0.331 40.488 40.800 0.031 0.000 0.955 292 D HN 0.376 nan 8.370 nan 0.000 0.465 293 Y N 1.095 121.318 120.300 -0.127 0.000 2.373 293 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 293 Y C 2.030 177.971 175.900 0.069 0.000 1.129 293 Y CA 0.678 58.754 58.100 -0.039 0.000 1.226 293 Y CB -0.212 38.183 38.460 -0.109 0.000 1.000 293 Y HN -0.096 nan 8.280 nan 0.000 0.549 294 I N -0.016 120.510 120.570 -0.074 0.000 2.286 294 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 294 I C 2.548 178.633 176.117 -0.054 0.000 1.104 294 I CA 1.260 62.455 61.300 -0.175 0.000 1.397 294 I CB -0.386 37.470 38.000 -0.239 0.000 1.072 294 I HN 0.053 nan 8.210 nan 0.000 0.417 295 K N 0.678 121.074 120.400 -0.006 0.000 2.044 295 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 295 K C 2.400 179.089 176.600 0.149 0.000 1.049 295 K CA 1.983 58.301 56.287 0.052 0.000 0.927 295 K CB -0.351 32.157 32.500 0.014 0.000 0.713 295 K HN 0.225 nan 8.250 nan 0.000 0.443 296 Y N 1.553 121.859 120.300 0.011 0.000 2.070 296 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 296 Y C 1.880 177.816 175.900 0.059 0.000 1.148 296 Y CA 1.751 59.842 58.100 -0.015 0.000 1.125 296 Y CB -0.459 37.921 38.460 -0.133 0.000 0.975 296 Y HN 0.021 nan 8.280 nan 0.000 0.492 297 L N -0.504 120.865 121.223 0.243 0.000 2.127 297 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 297 L C 2.400 179.545 176.870 0.457 0.000 1.089 297 L CA 1.778 56.809 54.840 0.318 0.000 0.757 297 L CB -0.742 41.506 42.059 0.315 0.000 0.899 297 L HN 0.351 nan 8.230 nan 0.000 0.434 298 H N -0.062 119.219 119.070 0.352 0.000 2.524 298 H HA -0.084 4.472 4.556 -0.000 0.000 0.282 298 H C 1.742 177.107 175.328 0.061 0.000 1.016 298 H CA 1.601 57.831 56.048 0.303 0.000 1.270 298 H CB 0.088 30.053 29.762 0.338 0.000 1.394 298 H HN 0.343 nan 8.280 nan 0.000 0.568 299 T N -3.195 111.381 114.554 0.036 0.000 3.132 299 T HA 0.157 4.506 4.350 -0.000 0.000 0.274 299 T C 0.040 174.595 174.700 -0.240 0.000 1.011 299 T CA -0.488 61.524 62.100 -0.148 0.000 0.899 299 T CB -0.183 68.603 68.868 -0.138 0.000 1.089 299 T HN 0.397 nan 8.240 nan 0.000 0.543 300 H N 2.012 120.930 119.070 -0.254 0.000 2.488 300 H HA 0.256 4.812 4.556 -0.000 0.000 0.237 300 H C 1.014 176.300 175.328 -0.070 0.000 1.395 300 H CA -0.530 55.362 56.048 -0.260 0.000 1.491 300 H CB 1.171 30.566 29.762 -0.611 0.000 1.567 300 H HN 0.386 nan 8.280 nan 0.000 0.508 301 K N 0.489 120.908 120.400 0.033 0.000 2.259 301 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 301 K C 0.803 177.504 176.600 0.169 0.000 1.044 301 K CA 1.573 57.916 56.287 0.093 0.000 0.931 301 K CB 0.158 32.675 32.500 0.028 0.000 0.726 301 K HN 0.256 nan 8.250 nan 0.000 0.467 302 N N 1.106 119.895 118.700 0.147 0.000 2.135 302 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 302 N C 1.977 177.598 175.510 0.185 0.000 1.027 302 N CA 1.487 54.632 53.050 0.159 0.000 0.849 302 N CB -0.278 38.294 38.487 0.143 0.000 1.002 302 N HN 0.422 nan 8.380 nan 0.000 0.425 303 A N 0.418 123.377 122.820 0.231 0.000 1.930 303 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 303 A C 2.100 179.807 177.584 0.205 0.000 1.175 303 A CA 0.866 53.064 52.037 0.268 0.000 0.627 303 A CB -0.858 18.422 19.000 0.467 0.000 0.815 303 A HN 0.418 nan 8.150 nan 0.000 0.443 304 Y N 0.430 120.783 120.300 0.088 0.000 2.163 304 Y HA -0.110 4.439 4.550 -0.000 0.000 0.288 304 Y C 1.861 177.708 175.900 -0.089 0.000 1.136 304 Y CA 1.848 59.952 58.100 0.007 0.000 1.147 304 Y CB -0.200 38.254 38.460 -0.009 0.000 0.987 304 Y HN 0.194 nan 8.280 nan 0.000 0.509 305 L N -0.160 121.046 121.223 -0.028 0.000 2.291 305 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 305 L C 1.923 178.693 176.870 -0.167 0.000 1.120 305 L CA 0.941 55.645 54.840 -0.225 0.000 0.799 305 L CB -0.517 41.605 42.059 0.104 0.000 0.925 305 L HN 0.222 nan 8.230 nan 0.000 0.446 306 D N 0.043 120.445 120.400 0.004 0.000 2.087 306 D HA -0.249 4.390 4.640 -0.000 0.000 0.192 306 D C 2.158 178.461 176.300 0.005 0.000 0.993 306 D CA 1.426 55.471 54.000 0.076 0.000 0.828 306 D CB -0.055 40.809 40.800 0.107 0.000 0.968 306 D HN 0.198 nan 8.370 nan 0.000 0.448 307 M N -0.073 119.485 119.600 -0.071 0.000 2.086 307 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 307 M C 2.054 178.250 176.300 -0.174 0.000 1.067 307 M CA 1.115 56.371 55.300 -0.074 0.000 1.116 307 M CB -0.077 32.487 32.600 -0.059 0.000 1.348 307 M HN 0.044 nan 8.290 nan 0.000 0.407 308 L N -0.261 120.680 121.223 -0.469 0.000 2.187 308 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 308 L C 1.394 178.036 176.870 -0.381 0.000 1.100 308 L CA 1.887 56.366 54.840 -0.601 0.000 0.765 308 L CB -0.687 40.743 42.059 -1.047 0.000 0.904 308 L HN 0.381 nan 8.230 nan 0.000 0.437 309 Y N -1.041 119.205 120.300 -0.089 0.000 2.462 309 Y HA 0.236 4.786 4.550 -0.000 0.000 0.261 309 Y C 1.245 177.142 175.900 -0.005 0.000 1.146 309 Y CA -0.971 57.115 58.100 -0.023 0.000 1.283 309 Y CB -0.390 38.069 38.460 -0.002 0.000 1.090 309 Y HN 0.062 nan 8.280 nan 0.000 0.526 310 E N 1.306 121.578 120.200 0.121 0.000 2.418 310 E HA -0.093 4.257 4.350 -0.000 0.000 0.261 310 E C -0.230 176.399 176.600 0.048 0.000 1.070 310 E CA -0.119 56.330 56.400 0.082 0.000 0.931 310 E CB 0.423 30.169 29.700 0.077 0.000 0.954 310 E HN 0.334 nan 8.360 nan 0.000 0.439 311 N N 2.645 121.346 118.700 0.001 0.000 2.497 311 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 311 N C -1.781 173.663 175.510 -0.110 0.000 1.171 311 N CA -1.195 51.812 53.050 -0.071 0.000 0.948 311 N CB 0.880 39.310 38.487 -0.095 0.000 1.069 311 N HN 0.057 nan 8.380 nan 0.000 0.460 312 P HA -0.110 nan 4.420 nan 0.000 0.218 312 P C -0.358 176.865 177.300 -0.129 0.000 1.148 312 P CA 1.062 63.914 63.100 -0.413 0.000 0.822 312 P CB 0.278 31.309 31.700 -1.115 0.000 0.784 313 L N -0.714 120.373 121.223 -0.227 0.000 2.399 313 L HA 0.181 4.521 4.340 -0.000 0.000 0.266 313 L C 0.706 177.382 176.870 -0.322 0.000 1.114 313 L CA -0.744 53.902 54.840 -0.322 0.000 0.804 313 L CB 0.333 42.082 42.059 -0.517 0.000 1.146 313 L HN -0.157 nan 8.230 nan 0.000 0.451 314 N N -0.332 118.091 118.700 -0.462 0.000 2.399 314 N HA 0.312 5.052 4.740 -0.000 0.000 0.250 314 N C -0.585 174.613 175.510 -0.521 0.000 1.272 314 N CA -0.064 52.737 53.050 -0.416 0.000 0.928 314 N CB 0.785 39.019 38.487 -0.422 0.000 1.158 314 N HN 0.654 nan 8.380 nan 0.000 0.463 315 T N -1.558 112.896 114.554 -0.167 0.000 2.907 315 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 315 T C -1.093 173.749 174.700 0.237 0.000 1.043 315 T CA -0.860 61.250 62.100 0.017 0.000 1.003 315 T CB 1.327 70.195 68.868 -0.001 0.000 1.084 315 T HN 0.244 nan 8.240 nan 0.000 0.483 316 L N 2.123 123.516 121.223 0.283 0.000 2.415 316 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 316 L C -1.028 175.897 176.870 0.092 0.000 0.984 316 L CA 0.251 55.196 54.840 0.175 0.000 0.853 316 L CB 0.473 42.587 42.059 0.092 0.000 1.215 316 L HN 0.807 nan 8.230 nan 0.000 0.419 317 D N 4.214 124.650 120.400 0.060 0.000 2.716 317 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 317 D C 1.148 177.467 176.300 0.032 0.000 1.125 317 D CA 1.537 55.559 54.000 0.036 0.000 0.681 317 D CB -1.312 39.503 40.800 0.025 0.000 1.070 317 D HN 1.221 nan 8.370 nan 0.000 0.432 318 G N -0.872 107.947 108.800 0.032 0.000 2.328 318 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.256 318 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.256 318 G C 0.458 175.368 174.900 0.016 0.000 1.014 318 G CA 0.875 45.986 45.100 0.018 0.000 0.620 318 G HN 0.625 nan 8.290 nan 0.000 0.530 319 K N 1.602 122.025 120.400 0.038 0.000 2.248 319 K HA 0.736 5.056 4.320 -0.000 0.000 0.281 319 K C 0.592 177.227 176.600 0.059 0.000 1.054 319 K CA 0.356 56.666 56.287 0.039 0.000 0.903 319 K CB 0.890 33.420 32.500 0.050 0.000 1.077 319 K HN 0.756 nan 8.250 nan 0.000 0.474 320 A N 4.042 126.849 122.820 -0.023 0.000 2.407 320 A HA 0.434 4.754 4.320 -0.000 0.000 0.248 320 A C -1.028 176.502 177.584 -0.090 0.000 1.082 320 A CA -0.064 51.895 52.037 -0.131 0.000 0.785 320 A CB -0.205 18.670 19.000 -0.209 0.000 1.020 320 A HN 0.772 nan 8.150 nan 0.000 0.489 321 Y N -1.148 119.039 120.300 -0.188 0.000 2.597 321 Y HA 0.726 5.276 4.550 -0.000 0.000 0.340 321 Y C -1.244 174.525 175.900 -0.218 0.000 1.097 321 Y CA -2.078 55.928 58.100 -0.155 0.000 1.037 321 Y CB 0.731 39.176 38.460 -0.025 0.000 1.305 321 Y HN 0.462 nan 8.280 nan 0.000 0.463 322 F N 2.317 122.406 119.950 0.231 0.000 2.384 322 F HA 0.281 4.807 4.527 -0.000 0.000 0.338 322 F C 0.120 176.151 175.800 0.384 0.000 1.103 322 F CA -0.648 57.465 58.000 0.188 0.000 1.157 322 F CB 0.578 39.697 39.000 0.199 0.000 1.167 322 F HN 0.620 nan 8.300 nan 0.000 0.529 323 Y N 3.571 124.093 120.300 0.370 0.000 2.810 323 Y HA -0.083 4.467 4.550 -0.000 0.000 0.332 323 Y C 0.923 176.954 175.900 0.218 0.000 1.243 323 Y CA -0.143 58.149 58.100 0.320 0.000 1.537 323 Y CB 0.065 38.647 38.460 0.204 0.000 1.265 323 Y HN 0.738 nan 8.280 nan 0.000 0.572 324 Q N 3.362 122.915 119.800 -0.412 0.000 2.468 324 Q HA -0.407 3.933 4.340 -0.000 0.000 0.256 324 Q C -0.042 175.876 176.000 -0.136 0.000 0.984 324 Q CA 0.826 56.389 55.803 -0.400 0.000 1.110 324 Q CB -1.369 27.030 28.738 -0.566 0.000 1.527 324 Q HN 0.928 nan 8.270 nan 0.000 0.535 325 N N -1.070 117.637 118.700 0.012 0.000 2.721 325 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 325 N C -0.201 175.329 175.510 0.033 0.000 1.072 325 N CA 1.129 54.224 53.050 0.074 0.000 0.710 325 N CB -0.989 37.506 38.487 0.013 0.000 0.993 325 N HN 0.372 nan 8.380 nan 0.000 0.547 326 L N 0.903 122.121 121.223 -0.008 0.000 2.578 326 L HA 0.138 4.478 4.340 -0.000 0.000 0.279 326 L C 0.773 177.515 176.870 -0.214 0.000 1.227 326 L CA 0.744 55.450 54.840 -0.223 0.000 0.900 326 L CB 0.386 42.191 42.059 -0.424 0.000 1.144 326 L HN 0.435 nan 8.230 nan 0.000 0.496 327 S N 3.139 118.736 115.700 -0.173 0.000 2.615 327 S HA 0.343 4.812 4.470 -0.000 0.000 0.268 327 S C 0.710 175.460 174.600 0.251 0.000 1.146 327 S CA -0.713 57.526 58.200 0.065 0.000 0.818 327 S CB -0.152 63.102 63.200 0.090 0.000 1.111 327 S HN 0.483 nan 8.310 nan 0.000 0.465 328 F N 1.207 121.206 119.950 0.081 0.000 2.126 328 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 328 F C 2.617 178.441 175.800 0.040 0.000 1.096 328 F CA 1.273 59.320 58.000 0.079 0.000 1.255 328 F CB -0.130 38.904 39.000 0.057 0.000 0.997 328 F HN 0.579 nan 8.300 nan 0.000 0.479 329 K N 0.403 120.937 120.400 0.223 0.000 2.063 329 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 329 K C 2.009 178.669 176.600 0.099 0.000 1.048 329 K CA 1.472 57.834 56.287 0.125 0.000 0.928 329 K CB -0.207 32.341 32.500 0.081 0.000 0.713 329 K HN 0.128 nan 8.250 nan 0.000 0.442 330 K N 1.109 121.555 120.400 0.076 0.000 2.057 330 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 330 K C 1.966 178.609 176.600 0.071 0.000 1.050 330 K CA 1.174 57.485 56.287 0.040 0.000 0.935 330 K CB 0.003 32.488 32.500 -0.026 0.000 0.715 330 K HN 0.063 nan 8.250 nan 0.000 0.439 331 I N 0.965 121.584 120.570 0.080 0.000 2.286 331 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 331 I C 2.124 178.424 176.117 0.305 0.000 1.104 331 I CA 0.884 62.275 61.300 0.151 0.000 1.397 331 I CB -0.111 37.938 38.000 0.082 0.000 1.072 331 I HN 0.156 nan 8.210 nan 0.000 0.417 332 L N 0.461 121.804 121.223 0.200 0.000 2.093 332 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 332 L C 2.828 179.825 176.870 0.212 0.000 1.085 332 L CA 1.133 56.097 54.840 0.207 0.000 0.755 332 L CB -0.603 41.518 42.059 0.104 0.000 0.904 332 L HN 0.224 nan 8.230 nan 0.000 0.435 333 A N -0.156 122.761 122.820 0.160 0.000 1.902 333 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 333 A C 2.160 179.820 177.584 0.127 0.000 1.181 333 A CA 1.458 53.566 52.037 0.118 0.000 0.623 333 A CB -0.816 18.237 19.000 0.089 0.000 0.818 333 A HN 0.390 nan 8.150 nan 0.000 0.443 334 F N -0.326 119.612 119.950 -0.021 0.000 2.095 334 F HA -0.176 4.350 4.527 -0.000 0.000 0.298 334 F C 1.873 177.506 175.800 -0.278 0.000 1.104 334 F CA 1.768 59.676 58.000 -0.154 0.000 1.232 334 F CB -0.463 38.413 39.000 -0.206 0.000 0.987 334 F HN 0.215 nan 8.300 nan 0.000 0.475 335 F N 0.672 120.614 119.950 -0.014 0.000 2.234 335 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 335 F C 2.515 178.224 175.800 -0.153 0.000 1.087 335 F CA 1.654 59.557 58.000 -0.162 0.000 1.340 335 F CB -0.661 38.322 39.000 -0.029 0.000 1.031 335 F HN -0.082 nan 8.300 nan 0.000 0.500 336 K N -0.094 120.370 120.400 0.107 0.000 2.097 336 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 336 K C 1.874 178.442 176.600 -0.053 0.000 1.050 336 K CA 1.772 58.105 56.287 0.077 0.000 0.938 336 K CB -0.242 32.309 32.500 0.086 0.000 0.718 336 K HN 0.149 nan 8.250 nan 0.000 0.442 337 T N 1.553 116.029 114.554 -0.130 0.000 2.777 337 T HA -0.075 4.274 4.350 -0.000 0.000 0.266 337 T C 1.840 176.364 174.700 -0.294 0.000 1.040 337 T CA 1.312 63.308 62.100 -0.174 0.000 1.141 337 T CB -0.106 68.659 68.868 -0.172 0.000 0.868 337 T HN 0.177 nan 8.240 nan 0.000 0.444 338 I N 0.719 120.941 120.570 -0.579 0.000 2.179 338 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 338 I C 2.199 178.091 176.117 -0.376 0.000 1.088 338 I CA 1.292 62.104 61.300 -0.813 0.000 1.357 338 I CB -0.323 36.915 38.000 -1.270 0.000 1.051 338 I HN 0.196 nan 8.210 nan 0.000 0.409 339 L N -0.010 121.070 121.223 -0.239 0.000 2.141 339 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 339 L C 2.154 178.984 176.870 -0.068 0.000 1.094 339 L CA 1.318 56.090 54.840 -0.113 0.000 0.763 339 L CB -0.448 41.575 42.059 -0.060 0.000 0.908 339 L HN 0.256 nan 8.230 nan 0.000 0.437 340 E N -0.602 119.559 120.200 -0.065 0.000 2.478 340 E HA -0.047 4.302 4.350 -0.000 0.000 0.194 340 E C 0.286 176.860 176.600 -0.043 0.000 1.045 340 E CA -0.158 56.218 56.400 -0.040 0.000 0.868 340 E CB 0.083 29.766 29.700 -0.027 0.000 0.885 340 E HN 0.237 nan 8.360 nan 0.000 0.505 341 N N 1.490 120.159 118.700 -0.051 0.000 2.426 341 N HA -0.004 4.736 4.740 -0.000 0.000 0.257 341 N C -0.299 175.188 175.510 -0.038 0.000 1.002 341 N CA -0.035 53.000 53.050 -0.025 0.000 0.942 341 N CB 0.969 39.478 38.487 0.037 0.000 1.112 341 N HN -0.162 nan 8.380 nan 0.000 0.499 342 D N 1.474 121.834 120.400 -0.068 0.000 2.340 342 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 342 D C -0.118 176.087 176.300 -0.159 0.000 1.039 342 D CA 0.439 54.386 54.000 -0.088 0.000 0.866 342 D CB 0.107 40.861 40.800 -0.076 0.000 0.913 342 D HN 0.458 nan 8.370 nan 0.000 0.523 343 T N 1.513 115.924 114.554 -0.239 0.000 2.928 343 T HA 0.147 4.497 4.350 -0.000 0.000 0.305 343 T C 0.890 175.242 174.700 -0.580 0.000 1.035 343 T CA 0.058 61.892 62.100 -0.444 0.000 1.145 343 T CB 1.037 69.515 68.868 -0.650 0.000 0.963 343 T HN -0.021 nan 8.240 nan 0.000 0.545 344 I N 3.640 123.909 120.570 -0.503 0.000 2.304 344 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 344 I C 0.234 176.025 176.117 -0.545 0.000 1.018 344 I CA -0.358 60.640 61.300 -0.503 0.000 1.260 344 I CB 0.872 38.610 38.000 -0.438 0.000 1.390 344 I HN 0.819 nan 8.210 nan 0.000 0.475 345 Y N 4.125 124.236 120.300 -0.315 0.000 2.503 345 Y HA 0.017 4.567 4.550 -0.000 0.000 0.277 345 Y C 1.539 177.335 175.900 -0.174 0.000 1.102 345 Y CA -0.355 57.594 58.100 -0.251 0.000 1.261 345 Y CB 0.117 38.386 38.460 -0.319 0.000 1.096 345 Y HN 0.564 nan 8.280 nan 0.000 0.546 346 H N -0.045 119.051 119.070 0.044 0.000 2.757 346 H HA 0.040 4.596 4.556 -0.000 0.000 0.370 346 H C -0.772 174.545 175.328 -0.019 0.000 1.172 346 H CA -0.701 55.349 56.048 0.004 0.000 1.426 346 H CB 0.563 30.295 29.762 -0.050 0.000 1.438 346 H HN 0.041 nan 8.280 nan 0.000 0.612 347 D N 1.407 121.924 120.400 0.195 0.000 2.520 347 D HA -0.053 4.586 4.640 -0.000 0.000 0.243 347 D C 0.109 176.507 176.300 0.164 0.000 1.160 347 D CA 0.706 54.768 54.000 0.104 0.000 0.877 347 D CB 0.000 40.827 40.800 0.044 0.000 1.150 347 D HN 0.553 nan 8.370 nan 0.000 0.494 348 N N 2.945 121.684 118.700 0.064 0.000 2.790 348 N HA 0.269 5.009 4.740 -0.000 0.000 0.256 348 N C -2.535 172.975 175.510 0.000 0.000 1.409 348 N CA -1.157 51.921 53.050 0.046 0.000 0.799 348 N CB 0.436 38.896 38.487 -0.046 0.000 1.170 348 N HN 0.089 nan 8.380 nan 0.000 0.507 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 349 P CB 0.000 31.683 31.700 -0.028 0.000 0.726