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 1y7i_1_A DATA FIRST_RESID 3 DATA SEQUENCE EGKHFVLVHG ACHGGWSWYK LKPLLEAAGH KVTALDLAAS GTDLRKIEEL DATA SEQUENCE RTLYDYTLPL XELXESLSAD EKVILVGHSL GGXNLGLAXE KYPQKIYAAV DATA SEQUENCE FLAAFXPDSV HNSSFVLEQY NERTPAENWL DTQFLPYGSP EEPLTSXFFG DATA SEQUENCE PKFLAHKLYQ LCSPEDLALA SSLVRPSSLF XEDLSKAKYF TDERFGSVKR DATA SEQUENCE VYIVCTEDKG IPEEFQRWQI DNIGVTEAIE IKGADHXAXL CEPQKLCASL DATA SEQUENCE LEIAHKYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 4 G N 1.524 110.307 108.800 -0.027 0.000 2.614 4 G HA2 0.324 4.295 3.960 0.019 0.000 0.239 4 G HA3 0.324 4.295 3.960 0.019 0.000 0.239 4 G C -0.424 174.577 174.900 0.167 0.000 1.240 4 G CA -0.041 45.051 45.100 -0.012 0.000 0.842 4 G HN -0.069 nan 8.290 nan 0.000 0.584 5 K N -0.797 119.865 120.400 0.437 0.000 2.095 5 K HA 0.385 4.717 4.320 0.019 0.000 0.252 5 K C -0.370 176.299 176.600 0.116 0.000 0.977 5 K CA -0.724 55.631 56.287 0.113 0.000 0.900 5 K CB 1.085 33.416 32.500 -0.281 0.000 1.060 5 K HN 0.555 nan 8.250 nan 0.000 0.449 6 H N 2.047 121.045 119.070 -0.120 0.000 2.641 6 H HA 0.311 4.877 4.556 0.018 0.000 0.295 6 H C -1.256 173.955 175.328 -0.194 0.000 1.070 6 H CA -1.123 54.880 56.048 -0.075 0.000 1.257 6 H CB -0.474 29.265 29.762 -0.037 0.000 1.393 6 H HN 0.315 nan 8.280 nan 0.000 0.464 7 F N 4.625 124.612 119.950 0.062 0.000 2.424 7 F HA 0.232 4.772 4.527 0.022 0.000 0.356 7 F C 0.144 175.765 175.800 -0.297 0.000 1.110 7 F CA -0.543 57.351 58.000 -0.177 0.000 1.161 7 F CB 1.077 39.964 39.000 -0.188 0.000 1.115 7 F HN 0.231 nan 8.300 nan 0.000 0.507 8 V N 6.158 125.923 119.914 -0.248 0.000 2.294 8 V HA 0.250 4.381 4.120 0.019 0.000 0.272 8 V C 0.011 175.909 176.094 -0.327 0.000 1.027 8 V CA -0.697 61.421 62.300 -0.304 0.000 0.823 8 V CB 0.668 32.278 31.823 -0.354 0.000 1.030 8 V HN 0.500 nan 8.190 nan 0.000 0.457 9 L N 5.657 126.605 121.223 -0.458 0.000 2.281 9 L HA 0.525 4.876 4.340 0.019 0.000 0.285 9 L C -0.397 176.226 176.870 -0.412 0.000 1.074 9 L CA -0.478 53.843 54.840 -0.864 0.000 0.817 9 L CB 1.276 42.261 42.059 -1.790 0.000 1.168 9 L HN 0.331 nan 8.230 nan 0.000 0.434 10 V N 2.411 122.245 119.914 -0.133 0.000 2.350 10 V HA 0.210 4.342 4.120 0.019 0.000 0.285 10 V C 0.018 176.327 176.094 0.360 0.000 1.014 10 V CA -0.902 61.429 62.300 0.053 0.000 0.831 10 V CB 0.872 32.636 31.823 -0.097 0.000 1.000 10 V HN 0.819 nan 8.190 nan 0.000 0.433 11 H N 2.681 122.045 119.070 0.489 0.000 2.730 11 H HA 0.677 5.244 4.556 0.019 0.000 0.376 11 H C 0.652 176.123 175.328 0.240 0.000 1.299 11 H CA 0.305 56.526 56.048 0.289 0.000 1.447 11 H CB 0.567 30.391 29.762 0.103 0.000 1.493 11 H HN 0.651 nan 8.280 nan 0.000 0.619 12 G N -0.779 108.239 108.800 0.362 0.000 2.543 12 G HA2 0.484 4.455 3.960 0.019 0.000 0.267 12 G HA3 0.484 4.455 3.960 0.019 0.000 0.267 12 G C -0.541 174.691 174.900 0.554 0.000 1.406 12 G CA -0.727 44.562 45.100 0.314 0.000 1.048 12 G HN 0.974 nan 8.290 nan 0.000 0.548 13 A N -2.237 120.882 122.820 0.498 0.000 2.477 13 A HA 0.457 4.788 4.320 0.019 0.000 0.246 13 A C 1.201 179.030 177.584 0.408 0.000 1.078 13 A CA 0.572 52.856 52.037 0.412 0.000 0.770 13 A CB -0.684 18.468 19.000 0.253 0.000 1.011 13 A HN 1.712 nan 8.150 nan 0.000 0.494 14 C N 0.374 119.821 119.300 0.245 0.000 4.784 14 C HA -0.147 4.324 4.460 0.019 0.000 0.261 14 C C 0.856 176.005 174.990 0.265 0.000 1.492 14 C CA 1.357 60.490 59.018 0.192 0.000 1.622 14 C CB -3.272 24.461 27.740 -0.011 0.000 1.855 14 C HN 1.053 nan 8.230 nan 0.000 0.662 15 H N -0.594 118.619 119.070 0.237 0.000 2.850 15 H HA 0.746 5.311 4.556 0.016 0.000 0.297 15 H C 0.721 175.751 175.328 -0.496 0.000 1.508 15 H CA 0.949 57.014 56.048 0.029 0.000 1.513 15 H CB 0.681 30.389 29.762 -0.089 0.000 1.803 15 H HN 0.475 nan 8.280 nan 0.000 0.830 16 G N -1.989 106.316 108.800 -0.824 0.000 2.749 16 G HA2 0.387 4.358 3.960 0.019 0.000 0.300 16 G HA3 0.387 4.358 3.960 0.019 0.000 0.300 16 G C 0.703 175.271 174.900 -0.553 0.000 1.352 16 G CA -0.318 44.255 45.100 -0.878 0.000 0.789 16 G HN 0.711 nan 8.290 nan 0.000 0.509 17 G N -0.172 108.621 108.800 -0.012 0.000 2.470 17 G HA2 -0.116 3.855 3.960 0.019 0.000 0.220 17 G HA3 -0.116 3.855 3.960 0.019 0.000 0.220 17 G C 1.456 176.479 174.900 0.205 0.000 1.121 17 G CA 1.486 46.740 45.100 0.257 0.000 0.766 17 G HN 0.707 nan 8.290 nan 0.000 0.553 18 W N 1.884 123.293 121.300 0.181 0.000 2.392 18 W HA -0.110 4.558 4.660 0.013 0.000 0.279 18 W C 2.039 178.701 176.519 0.238 0.000 1.225 18 W CA 1.126 58.567 57.345 0.160 0.000 1.233 18 W CB -1.306 28.180 29.460 0.043 0.000 1.122 18 W HN 0.355 nan 8.180 nan 0.000 0.561 19 S N 0.012 115.275 115.700 -0.728 0.000 2.465 19 S HA -0.236 4.245 4.470 0.019 0.000 0.241 19 S C 1.110 175.499 174.600 -0.351 0.000 1.000 19 S CA 1.173 58.959 58.200 -0.689 0.000 0.964 19 S CB -1.251 61.293 63.200 -1.094 0.000 0.763 19 S HN 0.429 nan 8.310 nan 0.000 0.512 20 W N 1.350 122.645 121.300 -0.007 0.000 3.316 20 W HA 0.304 4.977 4.660 0.022 0.000 0.327 20 W C 1.603 178.138 176.519 0.027 0.000 1.232 20 W CA -0.891 56.432 57.345 -0.036 0.000 1.805 20 W CB -0.635 28.795 29.460 -0.050 0.000 1.090 20 W HN 0.537 nan 8.180 nan 0.000 0.654 21 Y N 0.473 120.895 120.300 0.203 0.000 2.365 21 Y HA -0.160 4.396 4.550 0.009 0.000 0.287 21 Y C 1.708 177.680 175.900 0.119 0.000 1.162 21 Y CA 1.415 59.617 58.100 0.171 0.000 1.260 21 Y CB -0.586 37.988 38.460 0.189 0.000 0.976 21 Y HN -0.075 nan 8.280 nan 0.000 0.548 22 K N -0.233 119.869 120.400 -0.497 0.000 2.242 22 K HA 0.057 4.389 4.320 0.019 0.000 0.200 22 K C 1.751 178.260 176.600 -0.152 0.000 1.050 22 K CA 0.837 56.878 56.287 -0.410 0.000 0.981 22 K CB -0.008 32.179 32.500 -0.522 0.000 0.795 22 K HN 0.319 nan 8.250 nan 0.000 0.477 23 L N 1.811 122.992 121.223 -0.070 0.000 2.127 23 L HA -0.001 4.350 4.340 0.019 0.000 0.203 23 L C 2.174 179.020 176.870 -0.040 0.000 1.080 23 L CA 1.635 56.453 54.840 -0.037 0.000 0.768 23 L CB -0.228 41.854 42.059 0.039 0.000 0.924 23 L HN -0.074 nan 8.230 nan 0.000 0.444 24 K N -0.190 120.222 120.400 0.019 0.000 2.059 24 K HA -0.190 4.142 4.320 0.019 0.000 0.212 24 K C -0.538 176.068 176.600 0.009 0.000 1.050 24 K CA 2.277 58.572 56.287 0.013 0.000 0.927 24 K CB -1.086 31.466 32.500 0.087 0.000 0.714 24 K HN 0.287 nan 8.250 nan 0.000 0.447 25 P HA -0.158 nan 4.420 nan 0.000 0.215 25 P C 1.112 178.412 177.300 0.001 0.000 1.153 25 P CA 0.968 64.081 63.100 0.023 0.000 0.853 25 P CB 0.067 31.786 31.700 0.031 0.000 0.788 26 L N -1.381 119.828 121.223 -0.022 0.000 2.046 26 L HA -0.146 4.205 4.340 0.019 0.000 0.208 26 L C 2.443 179.293 176.870 -0.033 0.000 1.077 26 L CA 1.722 56.542 54.840 -0.033 0.000 0.747 26 L CB -1.754 40.272 42.059 -0.056 0.000 0.896 26 L HN -0.043 nan 8.230 nan 0.000 0.432 27 L N -1.055 120.126 121.223 -0.071 0.000 2.046 27 L HA -0.209 4.142 4.340 0.019 0.000 0.208 27 L C 2.455 179.367 176.870 0.070 0.000 1.077 27 L CA 1.168 55.965 54.840 -0.072 0.000 0.747 27 L CB -0.473 41.432 42.059 -0.258 0.000 0.896 27 L HN 0.341 nan 8.230 nan 0.000 0.432 28 E N 0.154 120.381 120.200 0.045 0.000 2.106 28 E HA -0.193 4.168 4.350 0.019 0.000 0.192 28 E C 2.278 178.896 176.600 0.031 0.000 0.984 28 E CA 1.016 57.452 56.400 0.059 0.000 0.806 28 E CB -0.187 29.539 29.700 0.043 0.000 0.750 28 E HN 0.492 nan 8.360 nan 0.000 0.458 29 A N 1.448 124.279 122.820 0.019 0.000 2.024 29 A HA -0.072 4.260 4.320 0.019 0.000 0.220 29 A C 2.241 179.823 177.584 -0.004 0.000 1.164 29 A CA 1.449 53.489 52.037 0.004 0.000 0.643 29 A CB -0.368 18.633 19.000 0.002 0.000 0.806 29 A HN 0.258 nan 8.150 nan 0.000 0.451 30 A N -1.601 121.230 122.820 0.018 0.000 2.259 30 A HA 0.428 4.759 4.320 0.019 0.000 0.208 30 A C 1.626 179.121 177.584 -0.149 0.000 1.201 30 A CA 1.027 53.065 52.037 0.001 0.000 0.824 30 A CB -1.059 18.027 19.000 0.144 0.000 0.838 30 A HN 1.867 nan 8.150 nan 0.000 0.485 31 G N -0.803 107.927 108.800 -0.117 0.000 2.137 31 G HA2 -0.205 3.766 3.960 0.019 0.000 0.237 31 G HA3 -0.205 3.766 3.960 0.019 0.000 0.237 31 G C -0.030 174.724 174.900 -0.244 0.000 1.002 31 G CA 0.287 45.281 45.100 -0.177 0.000 0.702 31 G HN 0.670 nan 8.290 nan 0.000 0.515 32 H N -0.340 118.773 119.070 0.071 0.000 2.525 32 H HA 0.510 5.077 4.556 0.018 0.000 0.340 32 H C 0.311 175.709 175.328 0.117 0.000 1.168 32 H CA -0.307 55.822 56.048 0.135 0.000 1.247 32 H CB 1.654 31.591 29.762 0.291 0.000 1.568 32 H HN 0.274 nan 8.280 nan 0.000 0.536 33 K N 1.319 121.885 120.400 0.275 0.000 2.143 33 K HA 0.456 4.787 4.320 0.019 0.000 0.272 33 K C -1.223 175.543 176.600 0.277 0.000 1.001 33 K CA -0.519 55.853 56.287 0.140 0.000 0.915 33 K CB 0.747 33.210 32.500 -0.062 0.000 1.047 33 K HN 0.235 nan 8.250 nan 0.000 0.458 34 V N 2.511 122.534 119.914 0.182 0.000 2.733 34 V HA 0.295 4.426 4.120 0.019 0.000 0.306 34 V C -1.023 175.163 176.094 0.154 0.000 1.084 34 V CA -0.821 61.594 62.300 0.192 0.000 0.905 34 V CB 2.225 34.095 31.823 0.079 0.000 1.010 34 V HN 0.866 nan 8.190 nan 0.000 0.424 35 T N 3.891 118.544 114.554 0.165 0.000 2.892 35 T HA 0.576 4.937 4.350 0.019 0.000 0.311 35 T C -0.034 174.661 174.700 -0.008 0.000 1.033 35 T CA -0.181 61.989 62.100 0.115 0.000 0.991 35 T CB 1.327 70.320 68.868 0.207 0.000 0.981 35 T HN 0.885 nan 8.240 nan 0.000 0.457 36 A N 5.083 127.913 122.820 0.017 0.000 2.736 36 A HA 0.632 4.964 4.320 0.019 0.000 0.335 36 A C 0.491 178.155 177.584 0.134 0.000 1.446 36 A CA -0.747 51.307 52.037 0.028 0.000 1.028 36 A CB -0.441 18.647 19.000 0.147 0.000 1.154 36 A HN 0.914 nan 8.150 nan 0.000 0.507 37 L N -1.306 119.977 121.223 0.100 0.000 2.456 37 L HA 0.665 5.016 4.340 0.019 0.000 0.257 37 L C -0.829 176.175 176.870 0.223 0.000 1.162 37 L CA -0.839 54.074 54.840 0.122 0.000 0.808 37 L CB 0.611 42.699 42.059 0.047 0.000 1.136 37 L HN 0.217 nan 8.230 nan 0.000 0.466 38 D N 1.971 122.488 120.400 0.194 0.000 2.198 38 D HA 0.506 5.157 4.640 0.019 0.000 0.245 38 D C 0.133 176.563 176.300 0.217 0.000 1.079 38 D CA -0.197 53.956 54.000 0.254 0.000 0.854 38 D CB 2.084 42.987 40.800 0.173 0.000 1.148 38 D HN 0.464 nan 8.370 nan 0.000 0.456 39 L N 0.943 122.376 121.223 0.349 0.000 2.490 39 L HA 0.423 4.774 4.340 0.019 0.000 0.245 39 L C 1.006 177.941 176.870 0.109 0.000 1.185 39 L CA -0.972 53.878 54.840 0.017 0.000 0.813 39 L CB 0.310 42.121 42.059 -0.412 0.000 1.233 39 L HN 0.355 nan 8.230 nan 0.000 0.489 40 A N 0.809 123.663 122.820 0.057 0.000 2.561 40 A HA 0.326 4.657 4.320 0.019 0.000 0.234 40 A C 1.014 178.762 177.584 0.274 0.000 1.055 40 A CA 0.391 52.523 52.037 0.159 0.000 0.756 40 A CB -0.271 18.824 19.000 0.159 0.000 0.986 40 A HN 1.311 nan 8.150 nan 0.000 0.505 41 A N 2.050 124.976 122.820 0.177 0.000 2.799 41 A HA -0.061 4.271 4.320 0.019 0.000 0.287 41 A C 0.626 178.314 177.584 0.174 0.000 1.484 41 A CA 1.249 53.372 52.037 0.142 0.000 0.813 41 A CB -2.295 16.773 19.000 0.114 0.000 1.009 41 A HN 1.627 nan 8.150 nan 0.000 0.545 42 S N -1.786 114.035 115.700 0.202 0.000 2.568 42 S HA 0.809 5.290 4.470 0.019 0.000 0.293 42 S C 1.181 175.863 174.600 0.137 0.000 1.089 42 S CA 0.212 58.527 58.200 0.191 0.000 0.945 42 S CB 1.776 65.157 63.200 0.303 0.000 1.077 42 S HN 2.350 nan 8.310 nan 0.000 0.485 43 G N 2.226 111.118 108.800 0.154 0.000 2.629 43 G HA2 -0.364 3.607 3.960 0.019 0.000 0.313 43 G HA3 -0.364 3.607 3.960 0.019 0.000 0.313 43 G C 0.801 175.782 174.900 0.134 0.000 1.217 43 G CA 1.006 46.250 45.100 0.239 0.000 0.994 43 G HN 1.401 nan 8.290 nan 0.000 0.549 44 T N -1.255 113.370 114.554 0.118 0.000 3.122 44 T HA 0.415 4.777 4.350 0.019 0.000 0.250 44 T C 0.473 175.208 174.700 0.060 0.000 1.067 44 T CA 0.982 63.121 62.100 0.067 0.000 0.966 44 T CB 0.283 69.186 68.868 0.058 0.000 1.002 44 T HN 0.658 nan 8.240 nan 0.000 0.542 45 D N 1.303 121.749 120.400 0.077 0.000 2.458 45 D HA 0.100 4.751 4.640 0.019 0.000 0.243 45 D C 1.008 177.336 176.300 0.047 0.000 1.146 45 D CA -0.132 53.909 54.000 0.068 0.000 0.877 45 D CB 0.520 41.374 40.800 0.090 0.000 1.176 45 D HN 0.211 nan 8.370 nan 0.000 0.461 46 L N 2.771 124.015 121.223 0.035 0.000 2.650 46 L HA 0.100 4.452 4.340 0.019 0.000 0.235 46 L C 1.233 178.116 176.870 0.020 0.000 1.149 46 L CA 0.252 55.104 54.840 0.021 0.000 0.887 46 L CB -0.395 41.674 42.059 0.016 0.000 1.021 46 L HN 0.248 nan 8.230 nan 0.000 0.441 47 R N 0.579 121.099 120.500 0.034 0.000 2.531 47 R HA 0.340 4.691 4.340 0.019 0.000 0.273 47 R C -0.087 176.225 176.300 0.020 0.000 1.070 47 R CA -0.345 55.776 56.100 0.035 0.000 1.112 47 R CB 1.002 31.337 30.300 0.058 0.000 1.049 47 R HN 0.036 nan 8.270 nan 0.000 0.508 48 K N 1.459 121.861 120.400 0.004 0.000 2.118 48 K HA 0.138 4.469 4.320 0.019 0.000 0.254 48 K C 0.944 177.513 176.600 -0.052 0.000 0.961 48 K CA -0.591 55.672 56.287 -0.040 0.000 0.876 48 K CB 1.475 33.941 32.500 -0.056 0.000 1.077 48 K HN 0.375 nan 8.250 nan 0.000 0.440 49 I N 2.212 122.702 120.570 -0.133 0.000 2.264 49 I HA -0.234 3.947 4.170 0.019 0.000 0.248 49 I C 1.224 177.149 176.117 -0.321 0.000 1.111 49 I CA 1.879 63.054 61.300 -0.208 0.000 1.382 49 I CB -0.055 37.732 38.000 -0.356 0.000 1.060 49 I HN 0.625 nan 8.210 nan 0.000 0.418 50 E N 0.566 120.550 120.200 -0.359 0.000 2.463 50 E HA -0.186 4.175 4.350 0.019 0.000 0.201 50 E C 1.761 178.416 176.600 0.092 0.000 1.045 50 E CA 0.860 57.122 56.400 -0.231 0.000 0.872 50 E CB -0.229 29.414 29.700 -0.096 0.000 0.797 50 E HN 0.628 nan 8.360 nan 0.000 0.538 51 E N -0.292 119.946 120.200 0.063 0.000 2.474 51 E HA 0.080 4.441 4.350 0.019 0.000 0.194 51 E C -0.164 176.539 176.600 0.172 0.000 1.041 51 E CA -0.045 56.423 56.400 0.113 0.000 0.874 51 E CB 0.315 30.059 29.700 0.074 0.000 0.914 51 E HN 0.217 nan 8.360 nan 0.000 0.498 52 L N 1.876 123.238 121.223 0.231 0.000 2.255 52 L HA 0.301 4.652 4.340 0.019 0.000 0.289 52 L C 1.130 178.263 176.870 0.438 0.000 1.046 52 L CA -0.496 54.535 54.840 0.318 0.000 0.816 52 L CB 0.792 43.093 42.059 0.403 0.000 1.197 52 L HN -0.062 nan 8.230 nan 0.000 0.427 53 R N 0.860 121.537 120.500 0.295 0.000 2.254 53 R HA 0.172 4.523 4.340 0.019 0.000 0.193 53 R C 0.675 177.121 176.300 0.243 0.000 0.929 53 R CA 0.401 56.651 56.100 0.249 0.000 1.038 53 R CB 0.345 30.734 30.300 0.147 0.000 1.009 53 R HN 0.717 nan 8.270 nan 0.000 0.512 54 T N -3.066 111.573 114.554 0.140 0.000 2.838 54 T HA 0.286 4.647 4.350 0.019 0.000 0.292 54 T C 0.749 175.185 174.700 -0.440 0.000 1.113 54 T CA -0.839 61.258 62.100 -0.005 0.000 1.008 54 T CB 1.275 70.146 68.868 0.006 0.000 1.259 54 T HN -0.092 nan 8.240 nan 0.000 0.520 55 L N 0.034 120.980 121.223 -0.462 0.000 2.141 55 L HA 0.127 4.478 4.340 0.019 0.000 0.209 55 L C 2.200 178.919 176.870 -0.251 0.000 1.094 55 L CA 1.532 56.029 54.840 -0.571 0.000 0.763 55 L CB -1.247 40.687 42.059 -0.207 0.000 0.908 55 L HN 0.820 nan 8.230 nan 0.000 0.437 56 Y N 0.497 120.647 120.300 -0.250 0.000 2.097 56 Y HA -0.308 4.254 4.550 0.019 0.000 0.282 56 Y C 2.268 178.113 175.900 -0.091 0.000 1.152 56 Y CA 2.215 60.228 58.100 -0.144 0.000 1.136 56 Y CB -0.277 38.105 38.460 -0.129 0.000 0.975 56 Y HN 0.309 nan 8.280 nan 0.000 0.498 57 D N -0.814 119.597 120.400 0.019 0.000 2.158 57 D HA -0.252 4.399 4.640 0.019 0.000 0.197 57 D C 1.876 178.156 176.300 -0.034 0.000 0.995 57 D CA 1.709 55.708 54.000 -0.002 0.000 0.846 57 D CB -0.729 40.129 40.800 0.096 0.000 0.941 57 D HN 0.489 nan 8.370 nan 0.000 0.456 58 Y N 1.760 121.928 120.300 -0.220 0.000 2.200 58 Y HA -0.139 4.421 4.550 0.018 0.000 0.290 58 Y C 2.105 177.930 175.900 -0.125 0.000 1.137 58 Y CA 1.456 59.471 58.100 -0.142 0.000 1.163 58 Y CB -0.449 37.851 38.460 -0.266 0.000 0.988 58 Y HN -0.132 nan 8.280 nan 0.000 0.518 59 T N 1.543 115.921 114.554 -0.294 0.000 3.113 59 T HA -0.043 4.318 4.350 0.019 0.000 0.256 59 T C 1.803 176.297 174.700 -0.344 0.000 1.131 59 T CA 0.608 62.496 62.100 -0.353 0.000 1.074 59 T CB -0.404 68.327 68.868 -0.229 0.000 0.944 59 T HN 0.238 nan 8.240 nan 0.000 0.516 60 L N 2.595 123.581 121.223 -0.395 0.000 2.030 60 L HA -0.122 4.229 4.340 0.019 0.000 0.222 60 L C -0.917 175.821 176.870 -0.219 0.000 1.082 60 L CA 2.307 56.916 54.840 -0.384 0.000 0.785 60 L CB -1.430 40.466 42.059 -0.271 0.000 0.895 60 L HN 0.118 nan 8.230 nan 0.000 0.439 61 P HA -0.145 nan 4.420 nan 0.000 0.216 61 P C 0.788 178.016 177.300 -0.120 0.000 1.150 61 P CA 0.977 64.013 63.100 -0.106 0.000 0.843 61 P CB -0.132 31.524 31.700 -0.073 0.000 0.787 68 S N 0.684 116.305 115.700 -0.132 0.000 2.496 68 S HA 0.221 4.702 4.470 0.019 0.000 0.224 68 S C 0.946 175.507 174.600 -0.065 0.000 0.996 68 S CA -0.248 57.911 58.200 -0.069 0.000 0.927 68 S CB -0.361 62.808 63.200 -0.051 0.000 0.774 68 S HN 0.223 nan 8.310 nan 0.000 0.524 69 L N 2.618 123.779 121.223 -0.103 0.000 2.506 69 L HA 0.131 4.482 4.340 0.019 0.000 0.281 69 L C 1.141 177.985 176.870 -0.043 0.000 1.228 69 L CA -0.229 54.569 54.840 -0.071 0.000 0.850 69 L CB 0.337 42.331 42.059 -0.107 0.000 1.110 69 L HN 0.263 nan 8.230 nan 0.000 0.496 70 S N 1.740 117.425 115.700 -0.024 0.000 2.587 70 S HA 0.172 4.653 4.470 0.019 0.000 0.260 70 S C 1.214 175.806 174.600 -0.013 0.000 1.353 70 S CA 0.134 58.326 58.200 -0.014 0.000 0.995 70 S CB 1.238 64.433 63.200 -0.009 0.000 0.912 70 S HN 0.683 nan 8.310 nan 0.000 0.568 71 A N 1.445 124.262 122.820 -0.005 0.000 1.933 71 A HA -0.066 4.265 4.320 0.019 0.000 0.218 71 A C 1.419 178.997 177.584 -0.011 0.000 1.175 71 A CA 1.797 53.834 52.037 -0.001 0.000 0.628 71 A CB -0.501 18.501 19.000 0.003 0.000 0.814 71 A HN 0.935 nan 8.150 nan 0.000 0.444 72 D N -0.917 119.475 120.400 -0.013 0.000 2.559 72 D HA 0.128 4.779 4.640 0.019 0.000 0.234 72 D C -0.181 176.103 176.300 -0.026 0.000 1.226 72 D CA -0.217 53.771 54.000 -0.020 0.000 0.830 72 D CB -0.168 40.628 40.800 -0.007 0.000 1.028 72 D HN 0.454 nan 8.370 nan 0.000 0.492 73 E N 1.064 121.244 120.200 -0.033 0.000 2.109 73 E HA 0.198 4.559 4.350 0.019 0.000 0.278 73 E C -0.504 176.052 176.600 -0.075 0.000 0.954 73 E CA -0.616 55.767 56.400 -0.028 0.000 0.779 73 E CB 0.888 30.582 29.700 -0.010 0.000 1.093 73 E HN -0.043 nan 8.360 nan 0.000 0.401 74 K N 1.979 122.317 120.400 -0.104 0.000 2.221 74 K HA 0.578 4.909 4.320 0.019 0.000 0.243 74 K C -0.454 176.072 176.600 -0.124 0.000 0.968 74 K CA -0.832 55.299 56.287 -0.259 0.000 0.846 74 K CB 1.960 34.039 32.500 -0.701 0.000 1.141 74 K HN 0.414 nan 8.250 nan 0.000 0.434 75 V N -2.134 117.672 119.914 -0.180 0.000 3.206 75 V HA 0.605 4.736 4.120 0.019 0.000 0.305 75 V C -0.864 175.146 176.094 -0.140 0.000 1.257 75 V CA -1.131 61.079 62.300 -0.150 0.000 1.057 75 V CB 1.917 33.551 31.823 -0.314 0.000 1.075 75 V HN 0.646 nan 8.190 nan 0.000 0.443 76 I N 2.965 123.380 120.570 -0.260 0.000 2.382 76 I HA 0.408 4.589 4.170 0.019 0.000 0.286 76 I C -0.834 175.133 176.117 -0.249 0.000 1.002 76 I CA -0.656 60.483 61.300 -0.269 0.000 1.135 76 I CB 1.617 39.315 38.000 -0.503 0.000 1.288 76 I HN 0.379 nan 8.210 nan 0.000 0.448 77 L N 7.222 128.312 121.223 -0.221 0.000 2.350 77 L HA 0.489 4.840 4.340 0.019 0.000 0.275 77 L C -0.084 176.637 176.870 -0.248 0.000 1.099 77 L CA -0.477 54.219 54.840 -0.239 0.000 0.808 77 L CB 1.506 43.422 42.059 -0.239 0.000 1.149 77 L HN 0.265 nan 8.230 nan 0.000 0.442 78 V N 1.983 121.740 119.914 -0.263 0.000 2.447 78 V HA 0.609 4.741 4.120 0.019 0.000 0.292 78 V C 0.328 176.294 176.094 -0.213 0.000 1.021 78 V CA -0.642 61.502 62.300 -0.260 0.000 0.850 78 V CB 1.764 33.409 31.823 -0.298 0.000 1.005 78 V HN 0.914 nan 8.190 nan 0.000 0.426 79 G N 2.184 110.853 108.800 -0.218 0.000 2.487 79 G HA2 0.486 4.457 3.960 0.019 0.000 0.314 79 G HA3 0.486 4.457 3.960 0.019 0.000 0.314 79 G C -0.859 174.083 174.900 0.071 0.000 1.267 79 G CA -0.388 44.663 45.100 -0.083 0.000 0.937 79 G HN 0.782 nan 8.290 nan 0.000 0.481 80 H N 2.793 121.926 119.070 0.106 0.000 2.502 80 H HA 0.350 4.918 4.556 0.019 0.000 0.327 80 H C 1.411 176.742 175.328 0.005 0.000 1.099 80 H CA 0.331 56.381 56.048 0.004 0.000 1.323 80 H CB 1.221 30.921 29.762 -0.103 0.000 1.450 80 H HN 0.873 nan 8.280 nan 0.000 0.502 81 S N 3.432 118.888 115.700 -0.406 0.000 4.149 81 S HA -0.403 4.078 4.470 0.019 0.000 0.539 81 S C 1.459 176.099 174.600 0.066 0.000 1.811 81 S CA 1.495 59.510 58.200 -0.308 0.000 4.174 81 S CB -1.081 61.889 63.200 -0.383 0.000 0.756 81 S HN 0.598 nan 8.310 nan 0.000 0.470 82 L N 3.531 124.908 121.223 0.255 0.000 2.191 82 L HA 0.217 4.568 4.340 0.019 0.000 0.212 82 L C 2.675 179.759 176.870 0.356 0.000 1.103 82 L CA 2.483 57.605 54.840 0.470 0.000 0.769 82 L CB -1.413 40.938 42.059 0.488 0.000 0.908 82 L HN 0.827 nan 8.230 nan 0.000 0.438 83 G N -0.679 108.255 108.800 0.224 0.000 2.516 83 G HA2 -0.154 3.817 3.960 0.019 0.000 0.221 83 G HA3 -0.154 3.817 3.960 0.019 0.000 0.221 83 G C 0.974 175.944 174.900 0.117 0.000 1.107 83 G CA 0.547 45.723 45.100 0.127 0.000 0.747 83 G HN 0.638 nan 8.290 nan 0.000 0.567 87 L N 1.775 123.016 121.223 0.029 0.000 2.083 87 L HA 0.120 4.471 4.340 0.019 0.000 0.209 87 L C 2.378 179.308 176.870 0.099 0.000 1.083 87 L CA 2.199 57.027 54.840 -0.020 0.000 0.752 87 L CB -0.946 40.990 42.059 -0.206 0.000 0.899 87 L HN 0.413 nan 8.230 nan 0.000 0.433 88 G N -0.695 108.184 108.800 0.131 0.000 2.476 88 G HA2 -0.273 3.698 3.960 0.019 0.000 0.218 88 G HA3 -0.273 3.698 3.960 0.019 0.000 0.218 88 G C 1.649 176.680 174.900 0.219 0.000 1.164 88 G CA 1.082 46.161 45.100 -0.036 0.000 0.768 88 G HN 0.362 nan 8.290 nan 0.000 0.560 89 L N 0.714 122.145 121.223 0.347 0.000 2.083 89 L HA 0.076 4.427 4.340 0.019 0.000 0.209 89 L C 2.431 179.465 176.870 0.274 0.000 1.083 89 L CA 0.428 55.489 54.840 0.368 0.000 0.752 89 L CB -0.611 41.601 42.059 0.255 0.000 0.899 89 L HN 0.343 nan 8.230 nan 0.000 0.433 93 K N -0.912 119.507 120.400 0.031 0.000 2.276 93 K HA 0.191 4.523 4.320 0.019 0.000 0.198 93 K C -0.194 176.092 176.600 -0.524 0.000 1.052 93 K CA 0.633 56.749 56.287 -0.286 0.000 0.984 93 K CB 0.355 32.600 32.500 -0.426 0.000 0.836 93 K HN 0.062 nan 8.250 nan 0.000 0.490 94 Y N 0.487 120.817 120.300 0.050 0.000 2.516 94 Y HA 0.262 4.823 4.550 0.019 0.000 0.341 94 Y C -2.089 173.805 175.900 -0.011 0.000 0.912 94 Y CA -2.004 56.103 58.100 0.011 0.000 1.167 94 Y CB 1.097 39.553 38.460 -0.008 0.000 1.195 94 Y HN 0.100 nan 8.280 nan 0.000 0.610 95 P HA -0.245 nan 4.420 nan 0.000 0.218 95 P C 1.270 178.569 177.300 -0.001 0.000 1.149 95 P CA 1.549 64.670 63.100 0.035 0.000 0.817 95 P CB 0.425 32.142 31.700 0.028 0.000 0.785 96 Q N 1.223 121.028 119.800 0.008 0.000 2.224 96 Q HA -0.121 4.230 4.340 0.019 0.000 0.203 96 Q C 1.103 177.059 176.000 -0.074 0.000 0.970 96 Q CA 1.377 57.164 55.803 -0.026 0.000 0.865 96 Q CB -0.755 27.979 28.738 -0.007 0.000 0.922 96 Q HN 0.296 nan 8.270 nan 0.000 0.445 97 K N 0.768 121.140 120.400 -0.047 0.000 2.596 97 K HA 0.367 4.699 4.320 0.019 0.000 0.211 97 K C -0.311 176.181 176.600 -0.181 0.000 1.046 97 K CA -0.038 56.180 56.287 -0.115 0.000 1.202 97 K CB 0.300 32.763 32.500 -0.061 0.000 0.925 97 K HN 0.201 nan 8.250 nan 0.000 0.486 98 I N 0.067 120.526 120.570 -0.186 0.000 2.468 98 I HA 0.141 4.323 4.170 0.019 0.000 0.285 98 I C 0.257 176.268 176.117 -0.177 0.000 1.039 98 I CA -0.811 60.380 61.300 -0.181 0.000 1.074 98 I CB 1.295 39.227 38.000 -0.112 0.000 1.228 98 I HN 0.044 nan 8.210 nan 0.000 0.436 99 Y N 4.548 124.776 120.300 -0.120 0.000 2.263 99 Y HA 0.197 4.758 4.550 0.019 0.000 0.292 99 Y C 1.246 177.057 175.900 -0.149 0.000 1.130 99 Y CA 0.802 58.842 58.100 -0.101 0.000 1.179 99 Y CB 0.311 38.707 38.460 -0.107 0.000 0.998 99 Y HN 0.694 nan 8.280 nan 0.000 0.532 100 A N -0.884 121.903 122.820 -0.055 0.000 2.585 100 A HA 0.675 5.006 4.320 0.019 0.000 0.299 100 A C -1.663 175.801 177.584 -0.201 0.000 1.047 100 A CA -0.385 51.525 52.037 -0.211 0.000 0.723 100 A CB -0.091 18.627 19.000 -0.471 0.000 1.275 100 A HN 0.120 nan 8.150 nan 0.000 0.408 101 A N 1.191 123.898 122.820 -0.189 0.000 2.260 101 A HA 0.645 4.976 4.320 0.019 0.000 0.314 101 A C -0.414 177.035 177.584 -0.224 0.000 1.257 101 A CA -0.393 51.505 52.037 -0.233 0.000 0.871 101 A CB 0.392 19.272 19.000 -0.199 0.000 1.166 101 A HN 1.543 nan 8.150 nan 0.000 0.522 102 V N 3.324 123.058 119.914 -0.300 0.000 2.350 102 V HA 0.311 4.443 4.120 0.019 0.000 0.276 102 V C -0.902 174.987 176.094 -0.342 0.000 1.028 102 V CA -0.116 62.069 62.300 -0.192 0.000 0.860 102 V CB 0.367 32.119 31.823 -0.118 0.000 0.990 102 V HN 0.676 nan 8.190 nan 0.000 0.453 103 F N 5.449 125.294 119.950 -0.175 0.000 2.335 103 F HA 0.432 4.970 4.527 0.018 0.000 0.365 103 F C 0.001 175.477 175.800 -0.540 0.000 1.122 103 F CA -0.669 57.151 58.000 -0.301 0.000 1.151 103 F CB 1.187 40.007 39.000 -0.300 0.000 1.282 103 F HN 0.310 nan 8.300 nan 0.000 0.513 104 L N 4.620 125.729 121.223 -0.189 0.000 2.312 104 L HA 0.564 4.915 4.340 0.019 0.000 0.287 104 L C 0.850 177.629 176.870 -0.152 0.000 1.091 104 L CA -0.333 54.417 54.840 -0.150 0.000 0.846 104 L CB -0.150 41.918 42.059 0.015 0.000 1.219 104 L HN 0.775 nan 8.230 nan 0.000 0.439 105 A N 3.760 126.427 122.820 -0.255 0.000 2.550 105 A HA -0.024 4.307 4.320 0.019 0.000 0.298 105 A C 0.770 178.293 177.584 -0.102 0.000 1.485 105 A CA 1.146 53.157 52.037 -0.043 0.000 0.780 105 A CB -2.008 16.988 19.000 -0.007 0.000 1.045 105 A HN 1.395 nan 8.150 nan 0.000 0.423 106 A N -0.897 121.839 122.820 -0.139 0.000 2.263 106 A HA 0.935 5.267 4.320 0.019 0.000 0.318 106 A C 0.031 177.698 177.584 0.138 0.000 1.111 106 A CA -0.573 51.458 52.037 -0.010 0.000 0.901 106 A CB 0.625 19.720 19.000 0.158 0.000 1.280 106 A HN 0.769 nan 8.150 nan 0.000 0.503 110 D N -1.990 118.517 120.400 0.178 0.000 2.531 110 D HA 0.536 5.187 4.640 0.019 0.000 0.244 110 D C -0.426 175.949 176.300 0.125 0.000 1.090 110 D CA -0.639 53.492 54.000 0.218 0.000 0.989 110 D CB 0.821 41.776 40.800 0.257 0.000 1.433 110 D HN 0.229 nan 8.370 nan 0.000 0.492 111 S N -0.658 115.155 115.700 0.187 0.000 2.537 111 S HA 0.340 4.822 4.470 0.019 0.000 0.246 111 S C 0.619 175.252 174.600 0.056 0.000 1.036 111 S CA -0.434 57.854 58.200 0.146 0.000 1.041 111 S CB -0.399 62.966 63.200 0.276 0.000 0.799 111 S HN 0.330 nan 8.310 nan 0.000 0.456 112 V N 0.359 120.273 119.914 -0.001 0.000 2.854 112 V HA 0.260 4.391 4.120 0.019 0.000 0.236 112 V C 0.702 176.568 176.094 -0.380 0.000 1.157 112 V CA 0.779 62.945 62.300 -0.223 0.000 1.187 112 V CB -0.447 31.158 31.823 -0.364 0.000 0.949 112 V HN 0.536 nan 8.190 nan 0.000 0.488 113 H N -0.645 118.304 119.070 -0.203 0.000 2.760 113 H HA 0.452 5.019 4.556 0.019 0.000 0.301 113 H C -0.011 175.273 175.328 -0.073 0.000 1.498 113 H CA -1.087 54.825 56.048 -0.225 0.000 1.525 113 H CB -0.065 29.358 29.762 -0.564 0.000 1.771 113 H HN 0.089 nan 8.280 nan 0.000 0.827 114 N N -0.580 118.202 118.700 0.138 0.000 2.416 114 N HA -0.017 4.734 4.740 0.019 0.000 0.246 114 N C 0.590 176.209 175.510 0.182 0.000 1.260 114 N CA 0.328 53.434 53.050 0.094 0.000 0.897 114 N CB 0.499 39.049 38.487 0.106 0.000 1.110 114 N HN 0.446 nan 8.380 nan 0.000 0.439 115 S N -0.441 115.320 115.700 0.103 0.000 2.500 115 S HA -0.122 4.359 4.470 0.019 0.000 0.239 115 S C 1.458 176.247 174.600 0.316 0.000 0.989 115 S CA 1.005 59.332 58.200 0.211 0.000 0.951 115 S CB -0.272 62.937 63.200 0.015 0.000 0.759 115 S HN 0.725 nan 8.310 nan 0.000 0.523 116 S N 0.314 116.171 115.700 0.261 0.000 2.575 116 S HA 0.153 4.634 4.470 0.019 0.000 0.215 116 S C 1.303 176.060 174.600 0.262 0.000 0.966 116 S CA -0.431 57.910 58.200 0.235 0.000 0.911 116 S CB -0.571 62.733 63.200 0.172 0.000 0.780 116 S HN 0.379 nan 8.310 nan 0.000 0.514 117 F N 3.166 123.212 119.950 0.161 0.000 2.063 117 F HA -0.196 4.343 4.527 0.019 0.000 0.298 117 F C 2.005 177.930 175.800 0.208 0.000 1.105 117 F CA 1.783 59.871 58.000 0.146 0.000 1.215 117 F CB -0.756 38.311 39.000 0.111 0.000 0.972 117 F HN 0.145 nan 8.300 nan 0.000 0.483 118 V N 0.578 120.590 119.914 0.164 0.000 2.427 118 V HA -0.274 3.857 4.120 0.019 0.000 0.248 118 V C 2.521 178.718 176.094 0.173 0.000 1.051 118 V CA 1.802 64.218 62.300 0.193 0.000 1.048 118 V CB -0.696 31.373 31.823 0.410 0.000 0.666 118 V HN 0.394 nan 8.190 nan 0.000 0.456 119 L N -0.322 120.916 121.223 0.025 0.000 2.093 119 L HA -0.146 4.205 4.340 0.019 0.000 0.208 119 L C 2.601 179.460 176.870 -0.018 0.000 1.085 119 L CA 1.530 56.286 54.840 -0.141 0.000 0.755 119 L CB -0.621 41.365 42.059 -0.122 0.000 0.904 119 L HN 0.401 nan 8.230 nan 0.000 0.435 120 E N -0.359 119.844 120.200 0.005 0.000 2.072 120 E HA -0.214 4.147 4.350 0.019 0.000 0.191 120 E C 2.259 178.822 176.600 -0.063 0.000 0.985 120 E CA 0.804 57.198 56.400 -0.010 0.000 0.801 120 E CB -0.045 29.669 29.700 0.024 0.000 0.750 120 E HN 0.469 nan 8.360 nan 0.000 0.452 121 Q N 0.163 119.895 119.800 -0.112 0.000 2.050 121 Q HA -0.195 4.156 4.340 0.019 0.000 0.202 121 Q C 2.061 177.964 176.000 -0.163 0.000 0.980 121 Q CA 1.317 57.008 55.803 -0.186 0.000 0.840 121 Q CB -0.649 27.866 28.738 -0.373 0.000 0.898 121 Q HN 0.421 nan 8.270 nan 0.000 0.424 122 Y N 2.486 122.606 120.300 -0.300 0.000 2.128 122 Y HA -0.221 4.340 4.550 0.018 0.000 0.284 122 Y C 1.843 177.568 175.900 -0.291 0.000 1.154 122 Y CA 1.682 59.412 58.100 -0.616 0.000 1.149 122 Y CB -0.303 37.808 38.460 -0.580 0.000 0.976 122 Y HN 0.153 nan 8.280 nan 0.000 0.505 123 N N 0.620 119.224 118.700 -0.160 0.000 2.120 123 N HA -0.180 4.571 4.740 0.019 0.000 0.188 123 N C 1.690 177.093 175.510 -0.179 0.000 1.024 123 N CA 1.826 54.799 53.050 -0.129 0.000 0.852 123 N CB -0.452 38.035 38.487 -0.000 0.000 1.003 123 N HN 0.594 nan 8.380 nan 0.000 0.424 124 E N 0.703 120.806 120.200 -0.161 0.000 2.118 124 E HA -0.107 4.254 4.350 0.019 0.000 0.195 124 E C 1.885 178.377 176.600 -0.180 0.000 0.992 124 E CA 0.834 57.150 56.400 -0.141 0.000 0.804 124 E CB -0.045 29.584 29.700 -0.117 0.000 0.741 124 E HN 0.342 nan 8.360 nan 0.000 0.458 125 R N 0.222 120.564 120.500 -0.263 0.000 2.236 125 R HA 0.035 4.386 4.340 0.019 0.000 0.208 125 R C 0.396 176.500 176.300 -0.326 0.000 1.036 125 R CA 0.565 56.501 56.100 -0.273 0.000 1.001 125 R CB 0.238 30.362 30.300 -0.293 0.000 0.896 125 R HN -0.050 nan 8.270 nan 0.000 0.464 126 T N 4.248 118.543 114.554 -0.433 0.000 2.762 126 T HA 0.204 4.566 4.350 0.019 0.000 0.303 126 T C -2.233 172.352 174.700 -0.191 0.000 0.977 126 T CA -1.339 60.498 62.100 -0.438 0.000 0.961 126 T CB 1.492 69.887 68.868 -0.787 0.000 0.944 126 T HN 0.067 nan 8.240 nan 0.000 0.481 127 P HA 0.206 nan 4.420 nan 0.000 0.271 127 P C 0.806 178.138 177.300 0.052 0.000 1.218 127 P CA -0.324 62.750 63.100 -0.042 0.000 0.780 127 P CB 0.837 32.507 31.700 -0.049 0.000 0.901 128 A N 2.603 125.486 122.820 0.105 0.000 1.958 128 A HA -0.242 4.089 4.320 0.019 0.000 0.221 128 A C 2.156 179.881 177.584 0.235 0.000 1.178 128 A CA 1.787 53.948 52.037 0.206 0.000 0.642 128 A CB -1.145 17.909 19.000 0.090 0.000 0.816 128 A HN 0.671 nan 8.150 nan 0.000 0.453 129 E N 0.534 120.810 120.200 0.125 0.000 2.153 129 E HA -0.215 4.146 4.350 0.019 0.000 0.194 129 E C 1.399 178.077 176.600 0.129 0.000 0.988 129 E CA 1.458 57.926 56.400 0.113 0.000 0.811 129 E CB -0.376 29.357 29.700 0.056 0.000 0.746 129 E HN 0.592 nan 8.360 nan 0.000 0.466 130 N N -0.063 118.677 118.700 0.067 0.000 2.348 130 N HA -0.162 4.589 4.740 0.019 0.000 0.185 130 N C 1.062 176.650 175.510 0.129 0.000 1.019 130 N CA 0.957 54.011 53.050 0.005 0.000 0.880 130 N CB -0.585 37.800 38.487 -0.171 0.000 0.965 130 N HN 0.308 nan 8.380 nan 0.000 0.437 131 W N 1.212 122.623 121.300 0.185 0.000 2.937 131 W HA 0.260 4.931 4.660 0.018 0.000 0.245 131 W C 0.952 177.561 176.519 0.150 0.000 1.306 131 W CA -0.262 57.155 57.345 0.121 0.000 1.470 131 W CB -0.170 29.366 29.460 0.126 0.000 1.132 131 W HN -0.064 nan 8.180 nan 0.000 0.675 132 L N 0.219 121.675 121.223 0.388 0.000 5.704 132 L HA -0.443 3.908 4.340 0.019 0.000 0.053 132 L C 1.530 178.533 176.870 0.223 0.000 2.571 132 L CA 1.806 56.820 54.840 0.290 0.000 1.641 132 L CB -1.296 40.971 42.059 0.347 0.000 2.792 132 L HN 0.093 nan 8.230 nan 0.000 0.961 133 D N -0.458 120.058 120.400 0.192 0.000 2.325 133 D HA 0.065 4.716 4.640 0.019 0.000 0.234 133 D C 0.427 176.750 176.300 0.038 0.000 1.122 133 D CA 0.245 54.309 54.000 0.107 0.000 0.850 133 D CB -0.419 40.430 40.800 0.082 0.000 0.921 133 D HN 0.342 nan 8.370 nan 0.000 0.513 134 T N 0.959 115.522 114.554 0.016 0.000 2.928 134 T HA -0.011 4.351 4.350 0.019 0.000 0.305 134 T C -0.009 174.542 174.700 -0.248 0.000 1.035 134 T CA 0.008 62.000 62.100 -0.179 0.000 1.145 134 T CB 0.944 69.626 68.868 -0.310 0.000 0.963 134 T HN 0.231 nan 8.240 nan 0.000 0.545 135 Q N 2.534 122.145 119.800 -0.315 0.000 2.340 135 Q HA 0.413 4.764 4.340 0.019 0.000 0.259 135 Q C -1.536 174.237 176.000 -0.379 0.000 0.964 135 Q CA -0.550 55.133 55.803 -0.201 0.000 0.900 135 Q CB 0.393 29.128 28.738 -0.005 0.000 1.228 135 Q HN 0.524 nan 8.270 nan 0.000 0.449 136 F N 4.580 124.474 119.950 -0.093 0.000 2.411 136 F HA 0.506 5.045 4.527 0.020 0.000 0.352 136 F C -0.461 175.296 175.800 -0.071 0.000 1.123 136 F CA -0.518 57.405 58.000 -0.130 0.000 1.044 136 F CB 1.097 39.969 39.000 -0.214 0.000 1.135 136 F HN 0.377 nan 8.300 nan 0.000 0.461 137 L N 5.469 126.759 121.223 0.111 0.000 2.455 137 L HA 0.537 4.888 4.340 0.019 0.000 0.264 137 L C -2.597 174.346 176.870 0.123 0.000 0.968 137 L CA -2.113 52.778 54.840 0.084 0.000 0.827 137 L CB 3.008 45.093 42.059 0.044 0.000 1.317 137 L HN 0.311 nan 8.230 nan 0.000 0.407 138 P HA 0.193 nan 4.420 nan 0.000 0.282 138 P C -1.182 176.212 177.300 0.155 0.000 1.249 138 P CA -0.118 63.024 63.100 0.070 0.000 0.806 138 P CB 0.902 32.601 31.700 -0.002 0.000 0.984 139 Y N -0.641 119.643 120.300 -0.027 0.000 2.863 139 Y HA 0.611 5.172 4.550 0.019 0.000 0.254 139 Y C 0.221 176.116 175.900 -0.008 0.000 1.124 139 Y CA -0.751 57.336 58.100 -0.021 0.000 1.203 139 Y CB -0.159 38.284 38.460 -0.029 0.000 1.269 139 Y HN 0.389 nan 8.280 nan 0.000 0.586 140 G N 0.761 109.421 108.800 -0.232 0.000 3.107 140 G HA2 0.553 4.524 3.960 0.019 0.000 0.232 140 G HA3 0.553 4.524 3.960 0.019 0.000 0.232 140 G C -0.892 173.956 174.900 -0.087 0.000 1.339 140 G CA -0.588 44.392 45.100 -0.199 0.000 1.033 140 G HN 0.384 nan 8.290 nan 0.000 0.567 141 S N -0.143 115.514 115.700 -0.072 0.000 2.690 141 S HA 0.546 5.028 4.470 0.019 0.000 0.291 141 S C -1.469 173.104 174.600 -0.045 0.000 1.138 141 S CA -0.963 57.212 58.200 -0.041 0.000 1.013 141 S CB 2.639 65.824 63.200 -0.026 0.000 1.053 141 S HN 0.382 nan 8.310 nan 0.000 0.539 142 P HA -0.159 nan 4.420 nan 0.000 0.218 142 P C 0.952 178.235 177.300 -0.029 0.000 1.149 142 P CA 1.348 64.430 63.100 -0.030 0.000 0.817 142 P CB -0.058 31.630 31.700 -0.021 0.000 0.785 143 E N 0.226 120.411 120.200 -0.025 0.000 2.385 143 E HA 0.014 4.375 4.350 0.019 0.000 0.194 143 E C 0.456 177.041 176.600 -0.024 0.000 1.013 143 E CA 0.300 56.688 56.400 -0.021 0.000 0.866 143 E CB -0.120 29.572 29.700 -0.014 0.000 0.832 143 E HN 0.285 nan 8.360 nan 0.000 0.500 144 E N 2.301 122.480 120.200 -0.034 0.000 3.666 144 E HA 0.206 4.568 4.350 0.019 0.000 0.230 144 E C -2.565 173.987 176.600 -0.079 0.000 1.235 144 E CA -1.973 54.402 56.400 -0.041 0.000 1.096 144 E CB 1.437 31.119 29.700 -0.029 0.000 1.287 144 E HN 0.202 nan 8.360 nan 0.000 0.406 145 P HA 0.104 nan 4.420 nan 0.000 0.269 145 P C -0.450 176.733 177.300 -0.195 0.000 1.209 145 P CA 0.073 63.098 63.100 -0.126 0.000 0.776 145 P CB 1.274 32.919 31.700 -0.091 0.000 0.876 146 L N 1.760 122.787 121.223 -0.325 0.000 2.516 146 L HA 0.328 4.679 4.340 0.019 0.000 0.267 146 L C -0.025 176.576 176.870 -0.448 0.000 0.957 146 L CA -0.349 54.178 54.840 -0.523 0.000 0.860 146 L CB 2.389 43.801 42.059 -1.078 0.000 1.265 146 L HN 0.259 nan 8.230 nan 0.000 0.403 147 T N 0.864 115.310 114.554 -0.179 0.000 2.867 147 T HA 0.437 4.798 4.350 0.019 0.000 0.282 147 T C -0.106 174.687 174.700 0.156 0.000 1.000 147 T CA -0.271 61.834 62.100 0.009 0.000 1.042 147 T CB 2.068 70.923 68.868 -0.022 0.000 0.973 147 T HN 0.502 nan 8.240 nan 0.000 0.465 151 F N 3.958 123.721 119.950 -0.312 0.000 2.578 151 F HA 0.471 5.009 4.527 0.019 0.000 0.376 151 F C 1.340 176.834 175.800 -0.510 0.000 1.085 151 F CA 0.298 58.129 58.000 -0.281 0.000 1.260 151 F CB 0.003 39.075 39.000 0.120 0.000 1.095 151 F HN 0.544 nan 8.300 nan 0.000 0.573 152 G N 3.487 112.247 108.800 -0.067 0.000 2.522 152 G HA2 0.420 4.391 3.960 0.019 0.000 0.304 152 G HA3 0.420 4.391 3.960 0.019 0.000 0.304 152 G C -1.808 173.081 174.900 -0.018 0.000 1.210 152 G CA -1.195 43.822 45.100 -0.138 0.000 0.960 152 G HN 0.399 nan 8.290 nan 0.000 0.497 153 P HA -0.087 nan 4.420 nan 0.000 0.217 153 P C 1.219 178.495 177.300 -0.040 0.000 1.150 153 P CA 1.285 64.352 63.100 -0.055 0.000 0.832 153 P CB 0.331 31.996 31.700 -0.057 0.000 0.787 154 K N -1.087 119.337 120.400 0.041 0.000 2.062 154 K HA -0.082 4.249 4.320 0.019 0.000 0.205 154 K C 2.208 178.879 176.600 0.119 0.000 1.051 154 K CA 0.962 57.309 56.287 0.099 0.000 0.941 154 K CB -0.651 31.972 32.500 0.206 0.000 0.719 154 K HN 0.059 nan 8.250 nan 0.000 0.440 155 F N 1.926 121.885 119.950 0.016 0.000 2.134 155 F HA -0.180 4.360 4.527 0.022 0.000 0.299 155 F C 1.778 177.536 175.800 -0.069 0.000 1.097 155 F CA 1.227 59.222 58.000 -0.008 0.000 1.264 155 F CB -0.022 38.981 39.000 0.005 0.000 1.001 155 F HN -0.105 nan 8.300 nan 0.000 0.479 156 L N -0.128 121.093 121.223 -0.002 0.000 1.994 156 L HA -0.210 4.142 4.340 0.019 0.000 0.208 156 L C 2.854 179.652 176.870 -0.119 0.000 1.071 156 L CA 1.265 56.076 54.840 -0.048 0.000 0.745 156 L CB -1.216 40.806 42.059 -0.062 0.000 0.892 156 L HN 0.227 nan 8.230 nan 0.000 0.431 157 A N -0.324 122.342 122.820 -0.257 0.000 1.902 157 A HA -0.237 4.094 4.320 0.019 0.000 0.217 157 A C 1.855 179.192 177.584 -0.412 0.000 1.181 157 A CA 1.989 53.795 52.037 -0.385 0.000 0.623 157 A CB -0.843 17.790 19.000 -0.611 0.000 0.818 157 A HN 0.595 nan 8.150 nan 0.000 0.443 158 H N -2.758 116.263 119.070 -0.082 0.000 2.648 158 H HA 0.250 4.818 4.556 0.019 0.000 0.265 158 H C 1.624 176.833 175.328 -0.200 0.000 0.961 158 H CA 0.838 56.824 56.048 -0.103 0.000 1.185 158 H CB 0.456 30.174 29.762 -0.074 0.000 1.449 158 H HN 0.270 nan 8.280 nan 0.000 0.523 159 K N 0.066 120.281 120.400 -0.309 0.000 2.350 159 K HA 0.263 4.594 4.320 0.019 0.000 0.196 159 K C 1.189 177.504 176.600 -0.476 0.000 1.084 159 K CA 0.414 56.378 56.287 -0.539 0.000 0.967 159 K CB 0.736 32.491 32.500 -1.241 0.000 0.950 159 K HN 0.178 nan 8.250 nan 0.000 0.512 160 L N -1.739 119.276 121.223 -0.348 0.000 2.577 160 L HA 0.208 4.559 4.340 0.019 0.000 0.225 160 L C 0.508 177.361 176.870 -0.029 0.000 1.053 160 L CA 0.298 55.050 54.840 -0.148 0.000 0.866 160 L CB 0.277 42.311 42.059 -0.042 0.000 1.132 160 L HN 0.004 nan 8.230 nan 0.000 0.486 161 Y N 0.607 120.853 120.300 -0.089 0.000 2.612 161 Y HA 0.087 4.643 4.550 0.010 0.000 0.250 161 Y C 2.263 178.132 175.900 -0.052 0.000 1.175 161 Y CA -0.834 57.243 58.100 -0.038 0.000 1.205 161 Y CB 0.023 38.476 38.460 -0.011 0.000 1.201 161 Y HN 0.139 nan 8.280 nan 0.000 0.532 162 Q N 0.955 120.788 119.800 0.055 0.000 2.325 162 Q HA -0.178 4.173 4.340 0.019 0.000 0.211 162 Q C 0.546 176.567 176.000 0.036 0.000 0.988 162 Q CA 1.883 57.707 55.803 0.035 0.000 0.887 162 Q CB -0.299 28.454 28.738 0.026 0.000 0.915 162 Q HN 0.587 nan 8.270 nan 0.000 0.440 163 L N 0.106 121.344 121.223 0.025 0.000 2.808 163 L HA 0.277 4.629 4.340 0.019 0.000 0.246 163 L C 0.388 177.271 176.870 0.022 0.000 1.153 163 L CA -0.601 54.248 54.840 0.015 0.000 0.956 163 L CB 0.715 42.772 42.059 -0.005 0.000 1.270 163 L HN 0.115 nan 8.230 nan 0.000 0.528 164 C N -0.224 119.111 119.300 0.058 0.000 2.328 164 C HA 0.491 4.962 4.460 0.019 0.000 0.378 164 C C 1.286 176.338 174.990 0.103 0.000 1.249 164 C CA -0.690 58.382 59.018 0.089 0.000 2.204 164 C CB 1.590 29.439 27.740 0.180 0.000 2.218 164 C HN 0.501 nan 8.230 nan 0.000 0.564 165 S N 1.811 117.577 115.700 0.109 0.000 2.617 165 S HA 0.286 4.768 4.470 0.019 0.000 0.269 165 S C -1.656 172.992 174.600 0.080 0.000 1.292 165 S CA -0.633 57.617 58.200 0.083 0.000 1.010 165 S CB 0.657 63.903 63.200 0.076 0.000 0.944 165 S HN 0.682 nan 8.310 nan 0.000 0.536 166 P HA -0.071 nan 4.420 nan 0.000 0.220 166 P C 0.703 178.014 177.300 0.018 0.000 1.148 166 P CA 1.087 64.198 63.100 0.019 0.000 0.803 166 P CB 0.074 31.779 31.700 0.010 0.000 0.782 167 E N 0.306 120.532 120.200 0.044 0.000 2.047 167 E HA -0.143 4.218 4.350 0.019 0.000 0.191 167 E C 1.909 178.555 176.600 0.076 0.000 0.987 167 E CA 1.171 57.600 56.400 0.048 0.000 0.799 167 E CB -0.849 28.891 29.700 0.068 0.000 0.752 167 E HN 0.215 nan 8.360 nan 0.000 0.449 168 D N 0.087 120.576 120.400 0.148 0.000 2.123 168 D HA -0.152 4.499 4.640 0.019 0.000 0.196 168 D C 1.922 178.301 176.300 0.132 0.000 0.992 168 D CA 0.693 54.850 54.000 0.262 0.000 0.833 168 D CB -0.230 40.795 40.800 0.376 0.000 0.954 168 D HN 0.070 nan 8.370 nan 0.000 0.455 169 L N 0.991 122.208 121.223 -0.010 0.000 2.046 169 L HA -0.065 4.286 4.340 0.019 0.000 0.208 169 L C 2.135 178.883 176.870 -0.204 0.000 1.077 169 L CA 1.772 56.453 54.840 -0.265 0.000 0.747 169 L CB -0.853 41.096 42.059 -0.184 0.000 0.896 169 L HN -0.033 nan 8.230 nan 0.000 0.432 170 A N -0.960 121.796 122.820 -0.107 0.000 1.969 170 A HA -0.160 4.171 4.320 0.019 0.000 0.218 170 A C 2.208 179.715 177.584 -0.129 0.000 1.169 170 A CA 1.678 53.652 52.037 -0.104 0.000 0.635 170 A CB -0.867 18.091 19.000 -0.069 0.000 0.810 170 A HN 0.475 nan 8.150 nan 0.000 0.445 171 L N -0.214 120.943 121.223 -0.109 0.000 2.027 171 L HA -0.025 4.326 4.340 0.019 0.000 0.206 171 L C 2.666 179.360 176.870 -0.293 0.000 1.074 171 L CA 2.179 56.907 54.840 -0.187 0.000 0.745 171 L CB -0.846 41.155 42.059 -0.097 0.000 0.898 171 L HN 0.322 nan 8.230 nan 0.000 0.433 172 A N -1.360 121.374 122.820 -0.143 0.000 1.877 172 A HA -0.200 4.131 4.320 0.019 0.000 0.216 172 A C 2.361 179.852 177.584 -0.156 0.000 1.186 172 A CA 2.045 54.035 52.037 -0.078 0.000 0.620 172 A CB -1.050 17.895 19.000 -0.092 0.000 0.822 172 A HN 0.526 nan 8.150 nan 0.000 0.443 173 S N -0.513 115.083 115.700 -0.174 0.000 2.442 173 S HA -0.099 4.382 4.470 0.019 0.000 0.236 173 S C 2.069 176.602 174.600 -0.112 0.000 1.007 173 S CA 1.359 59.482 58.200 -0.129 0.000 0.965 173 S CB -0.210 62.914 63.200 -0.127 0.000 0.773 173 S HN 0.684 nan 8.310 nan 0.000 0.504 174 S N -0.127 115.469 115.700 -0.173 0.000 2.524 174 S HA 0.278 4.759 4.470 0.019 0.000 0.216 174 S C 1.224 175.681 174.600 -0.238 0.000 0.987 174 S CA 0.017 58.109 58.200 -0.181 0.000 0.909 174 S CB -0.016 63.063 63.200 -0.202 0.000 0.781 174 S HN 0.442 nan 8.310 nan 0.000 0.521 175 L N 1.361 122.386 121.223 -0.330 0.000 2.840 175 L HA 0.380 4.731 4.340 0.019 0.000 0.249 175 L C 0.287 177.104 176.870 -0.088 0.000 1.119 175 L CA -0.158 54.447 54.840 -0.391 0.000 0.930 175 L CB 0.763 42.165 42.059 -1.094 0.000 1.295 175 L HN 0.185 nan 8.230 nan 0.000 0.534 176 V N -0.207 119.723 119.914 0.027 0.000 2.763 176 V HA 0.201 4.332 4.120 0.019 0.000 0.306 176 V C 0.006 176.288 176.094 0.314 0.000 1.059 176 V CA -0.287 62.129 62.300 0.192 0.000 1.138 176 V CB 0.319 32.248 31.823 0.178 0.000 0.940 176 V HN 0.283 nan 8.190 nan 0.000 0.489 177 R N 3.709 124.363 120.500 0.258 0.000 2.808 177 R HA 0.561 4.912 4.340 0.019 0.000 0.272 177 R C -2.831 173.448 176.300 -0.034 0.000 0.995 177 R CA -2.068 54.035 56.100 0.004 0.000 0.917 177 R CB 2.365 32.644 30.300 -0.034 0.000 1.217 177 R HN 0.574 nan 8.270 nan 0.000 0.471 178 P HA -0.024 nan 4.420 nan 0.000 0.266 178 P C -0.684 176.499 177.300 -0.196 0.000 1.195 178 P CA 0.309 63.232 63.100 -0.294 0.000 0.768 178 P CB 1.441 32.846 31.700 -0.492 0.000 0.838 179 S N 1.314 116.882 115.700 -0.219 0.000 3.081 179 S HA 0.739 5.221 4.470 0.019 0.000 0.316 179 S C -0.885 173.499 174.600 -0.359 0.000 1.089 179 S CA -0.421 57.630 58.200 -0.249 0.000 0.897 179 S CB 1.162 64.252 63.200 -0.184 0.000 1.358 179 S HN 0.613 nan 8.310 nan 0.000 0.678 180 S N -0.742 114.652 115.700 -0.509 0.000 2.567 180 S HA 0.492 4.973 4.470 0.019 0.000 0.270 180 S C -0.626 173.561 174.600 -0.688 0.000 1.152 180 S CA -0.610 57.176 58.200 -0.691 0.000 0.835 180 S CB 0.798 63.335 63.200 -1.106 0.000 1.115 180 S HN 0.594 nan 8.310 nan 0.000 0.459 181 L N 2.520 123.501 121.223 -0.404 0.000 2.585 181 L HA 0.406 4.757 4.340 0.019 0.000 0.226 181 L C -0.107 176.781 176.870 0.030 0.000 1.113 181 L CA 0.048 54.834 54.840 -0.090 0.000 0.876 181 L CB -0.471 41.596 42.059 0.013 0.000 1.072 181 L HN 0.766 nan 8.230 nan 0.000 0.468 185 D N 1.237 121.728 120.400 0.150 0.000 2.106 185 D HA -0.131 4.520 4.640 0.019 0.000 0.191 185 D C 1.794 178.245 176.300 0.252 0.000 0.997 185 D CA 1.662 55.770 54.000 0.181 0.000 0.834 185 D CB -0.038 40.862 40.800 0.167 0.000 0.956 185 D HN 0.177 nan 8.370 nan 0.000 0.448 186 L N -0.028 121.342 121.223 0.245 0.000 2.131 186 L HA -0.075 4.276 4.340 0.019 0.000 0.210 186 L C 1.292 178.289 176.870 0.212 0.000 1.092 186 L CA 1.087 56.096 54.840 0.282 0.000 0.759 186 L CB -0.476 41.731 42.059 0.247 0.000 0.903 186 L HN 0.111 nan 8.230 nan 0.000 0.435 187 S N 0.104 115.893 115.700 0.150 0.000 3.965 187 S HA 0.251 4.733 4.470 0.019 0.000 0.195 187 S C 0.496 175.131 174.600 0.058 0.000 1.449 187 S CA -0.524 57.735 58.200 0.098 0.000 0.965 187 S CB -0.151 63.099 63.200 0.084 0.000 1.459 187 S HN 0.588 nan 8.310 nan 0.000 0.476 188 K N -0.633 119.779 120.400 0.020 0.000 2.524 188 K HA 0.503 4.834 4.320 0.019 0.000 0.181 188 K C -0.123 176.389 176.600 -0.148 0.000 1.665 188 K CA 0.054 56.324 56.287 -0.029 0.000 1.037 188 K CB -0.039 32.470 32.500 0.015 0.000 1.476 188 K HN 0.555 nan 8.250 nan 0.000 0.583 189 A N 1.318 123.967 122.820 -0.285 0.000 2.586 189 A HA 0.561 4.892 4.320 0.019 0.000 0.290 189 A C -1.819 175.413 177.584 -0.587 0.000 1.086 189 A CA -0.771 50.938 52.037 -0.547 0.000 0.665 189 A CB 1.616 20.027 19.000 -0.980 0.000 1.279 189 A HN 0.138 nan 8.150 nan 0.000 0.423 190 K N 1.114 121.194 120.400 -0.534 0.000 2.526 190 K HA 0.376 4.708 4.320 0.019 0.000 0.214 190 K C -0.741 175.598 176.600 -0.435 0.000 1.088 190 K CA -0.355 55.707 56.287 -0.375 0.000 1.058 190 K CB -0.236 32.146 32.500 -0.197 0.000 1.653 190 K HN 0.643 nan 8.250 nan 0.000 0.521 191 Y N 0.636 120.652 120.300 -0.472 0.000 2.465 191 Y HA -0.113 4.448 4.550 0.019 0.000 0.289 191 Y C 0.083 175.705 175.900 -0.463 0.000 1.150 191 Y CA 0.742 58.519 58.100 -0.540 0.000 1.293 191 Y CB -0.117 37.896 38.460 -0.746 0.000 0.977 191 Y HN 0.255 nan 8.280 nan 0.000 0.556 192 F N -0.156 119.797 119.950 0.006 0.000 2.436 192 F HA 0.486 5.025 4.527 0.019 0.000 0.340 192 F C 0.412 176.191 175.800 -0.034 0.000 1.113 192 F CA -2.040 55.891 58.000 -0.114 0.000 1.022 192 F CB 0.952 39.601 39.000 -0.586 0.000 1.128 192 F HN -0.326 nan 8.300 nan 0.000 0.466 193 T N -2.169 112.543 114.554 0.262 0.000 2.908 193 T HA 0.283 4.644 4.350 0.019 0.000 0.290 193 T C 0.365 175.221 174.700 0.260 0.000 1.034 193 T CA -0.680 61.532 62.100 0.188 0.000 1.010 193 T CB 1.908 70.847 68.868 0.119 0.000 1.068 193 T HN 0.532 nan 8.240 nan 0.000 0.481 194 D N 0.074 120.584 120.400 0.183 0.000 2.264 194 D HA -0.101 4.550 4.640 0.019 0.000 0.208 194 D C 1.727 178.098 176.300 0.119 0.000 0.966 194 D CA 0.924 55.024 54.000 0.167 0.000 0.864 194 D CB 0.148 41.007 40.800 0.097 0.000 0.933 194 D HN 0.719 nan 8.370 nan 0.000 0.499 195 E N -0.086 120.176 120.200 0.103 0.000 2.028 195 E HA -0.085 4.276 4.350 0.019 0.000 0.191 195 E C 1.939 178.586 176.600 0.079 0.000 0.988 195 E CA 1.294 57.737 56.400 0.071 0.000 0.799 195 E CB 0.153 29.887 29.700 0.055 0.000 0.755 195 E HN 0.221 nan 8.360 nan 0.000 0.447 196 R N -1.295 119.276 120.500 0.120 0.000 2.038 196 R HA 0.135 4.487 4.340 0.019 0.000 0.214 196 R C 2.334 178.728 176.300 0.156 0.000 1.249 196 R CA 0.681 56.852 56.100 0.120 0.000 1.025 196 R CB -0.829 29.548 30.300 0.128 0.000 0.911 196 R HN 0.174 nan 8.270 nan 0.000 0.456 197 F N 1.603 121.608 119.950 0.092 0.000 2.065 197 F HA -0.144 4.394 4.527 0.018 0.000 0.298 197 F C 1.972 177.806 175.800 0.057 0.000 1.112 197 F CA 2.072 60.124 58.000 0.087 0.000 1.212 197 F CB -0.724 38.360 39.000 0.140 0.000 0.975 197 F HN 0.107 nan 8.300 nan 0.000 0.476 198 G N -1.079 107.793 108.800 0.121 0.000 2.535 198 G HA2 -0.218 3.753 3.960 0.019 0.000 0.218 198 G HA3 -0.218 3.753 3.960 0.019 0.000 0.218 198 G C 1.598 176.452 174.900 -0.076 0.000 1.122 198 G CA 0.890 45.977 45.100 -0.021 0.000 0.769 198 G HN 0.551 nan 8.290 nan 0.000 0.549 199 S N -0.510 115.161 115.700 -0.048 0.000 2.489 199 S HA 0.173 4.654 4.470 0.019 0.000 0.228 199 S C 0.786 175.343 174.600 -0.073 0.000 0.995 199 S CA -0.117 58.060 58.200 -0.039 0.000 0.934 199 S CB 0.065 63.260 63.200 -0.008 0.000 0.771 199 S HN -0.016 nan 8.310 nan 0.000 0.522 200 V N 2.680 122.509 119.914 -0.141 0.000 2.530 200 V HA 0.345 4.476 4.120 0.019 0.000 0.282 200 V C 0.117 176.118 176.094 -0.155 0.000 1.048 200 V CA -0.785 61.426 62.300 -0.147 0.000 0.997 200 V CB 0.805 32.518 31.823 -0.183 0.000 0.987 200 V HN 0.188 nan 8.190 nan 0.000 0.477 201 K N 4.519 124.850 120.400 -0.115 0.000 2.451 201 K HA 0.234 4.565 4.320 0.019 0.000 0.280 201 K C 0.111 176.622 176.600 -0.147 0.000 1.020 201 K CA 0.443 56.658 56.287 -0.120 0.000 1.008 201 K CB 0.163 32.578 32.500 -0.142 0.000 0.917 201 K HN 0.540 nan 8.250 nan 0.000 0.478 202 R N 1.724 122.174 120.500 -0.084 0.000 2.393 202 R HA 0.487 4.838 4.340 0.019 0.000 0.310 202 R C -0.949 175.374 176.300 0.038 0.000 0.968 202 R CA -0.925 55.188 56.100 0.022 0.000 0.867 202 R CB 1.441 31.734 30.300 -0.011 0.000 1.124 202 R HN 0.204 nan 8.270 nan 0.000 0.450 203 V N 3.979 123.960 119.914 0.111 0.000 2.483 203 V HA 0.244 4.375 4.120 0.019 0.000 0.297 203 V C -1.259 174.975 176.094 0.234 0.000 1.027 203 V CA -0.885 61.482 62.300 0.113 0.000 0.855 203 V CB 1.497 33.319 31.823 -0.001 0.000 0.995 203 V HN 0.613 nan 8.190 nan 0.000 0.424 204 Y N 5.418 125.788 120.300 0.116 0.000 2.331 204 Y HA 0.653 5.214 4.550 0.018 0.000 0.338 204 Y C -0.156 175.801 175.900 0.096 0.000 0.992 204 Y CA -0.896 57.284 58.100 0.132 0.000 1.121 204 Y CB 1.447 39.939 38.460 0.054 0.000 1.184 204 Y HN 0.546 nan 8.280 nan 0.000 0.469 205 I N 7.241 127.810 120.570 -0.003 0.000 2.328 205 I HA 0.249 4.430 4.170 0.019 0.000 0.287 205 I C -0.774 175.431 176.117 0.146 0.000 1.012 205 I CA -0.867 60.478 61.300 0.076 0.000 1.195 205 I CB 1.036 39.031 38.000 -0.008 0.000 1.350 205 I HN 0.276 nan 8.210 nan 0.000 0.464 206 V N 5.887 125.969 119.914 0.279 0.000 2.530 206 V HA 0.107 4.239 4.120 0.019 0.000 0.282 206 V C 0.012 176.190 176.094 0.140 0.000 1.048 206 V CA -0.314 62.156 62.300 0.283 0.000 0.997 206 V CB 1.207 33.153 31.823 0.206 0.000 0.987 206 V HN 0.785 nan 8.190 nan 0.000 0.477 207 C N 4.446 123.820 119.300 0.124 0.000 2.225 207 C HA 0.274 4.745 4.460 0.019 0.000 0.323 207 C C 1.993 177.023 174.990 0.067 0.000 1.164 207 C CA -0.110 58.944 59.018 0.060 0.000 1.565 207 C CB 0.032 27.786 27.740 0.023 0.000 2.124 207 C HN 1.075 nan 8.230 nan 0.000 0.461 208 T N -0.707 113.878 114.554 0.051 0.000 2.737 208 T HA -0.167 4.195 4.350 0.019 0.000 0.269 208 T C 1.025 175.747 174.700 0.035 0.000 1.040 208 T CA 1.626 63.753 62.100 0.045 0.000 1.142 208 T CB -0.060 68.828 68.868 0.033 0.000 0.861 208 T HN 0.661 nan 8.240 nan 0.000 0.456 209 E N 1.482 121.696 120.200 0.023 0.000 2.437 209 E HA 0.160 4.521 4.350 0.019 0.000 0.189 209 E C 0.051 176.658 176.600 0.013 0.000 1.054 209 E CA -0.153 56.255 56.400 0.013 0.000 0.874 209 E CB -0.271 29.430 29.700 0.002 0.000 1.011 209 E HN 0.590 nan 8.360 nan 0.000 0.474 210 D N 1.357 121.778 120.400 0.034 0.000 2.450 210 D HA -0.024 4.628 4.640 0.019 0.000 0.247 210 D C 0.674 176.975 176.300 0.003 0.000 1.162 210 D CA 0.417 54.444 54.000 0.045 0.000 0.879 210 D CB 0.758 41.624 40.800 0.110 0.000 1.163 210 D HN -0.071 nan 8.370 nan 0.000 0.472 211 K N 2.037 122.402 120.400 -0.059 0.000 2.367 211 K HA 0.126 4.457 4.320 0.019 0.000 0.195 211 K C 1.690 178.179 176.600 -0.185 0.000 1.060 211 K CA 0.074 56.299 56.287 -0.103 0.000 1.022 211 K CB 0.755 33.185 32.500 -0.116 0.000 0.894 211 K HN 0.443 nan 8.250 nan 0.000 0.540 212 G N 1.440 110.069 108.800 -0.285 0.000 2.404 212 G HA2 -0.023 3.949 3.960 0.019 0.000 0.213 212 G HA3 -0.023 3.949 3.960 0.019 0.000 0.213 212 G C 0.702 175.494 174.900 -0.181 0.000 1.189 212 G CA 0.332 45.186 45.100 -0.412 0.000 0.796 212 G HN 0.080 nan 8.290 nan 0.000 0.532 213 I N 3.217 123.704 120.570 -0.139 0.000 2.460 213 I HA 0.248 4.429 4.170 0.019 0.000 0.277 213 I C -2.249 173.937 176.117 0.115 0.000 1.057 213 I CA -2.187 59.114 61.300 0.003 0.000 1.179 213 I CB 2.212 40.125 38.000 -0.145 0.000 1.329 213 I HN 0.021 nan 8.210 nan 0.000 0.478 214 P HA -0.085 nan 4.420 nan 0.000 0.265 214 P C 0.617 178.023 177.300 0.176 0.000 1.187 214 P CA 0.282 63.457 63.100 0.124 0.000 0.766 214 P CB 1.012 32.768 31.700 0.094 0.000 0.820 215 E N 2.492 122.766 120.200 0.124 0.000 2.171 215 E HA -0.252 4.109 4.350 0.019 0.000 0.197 215 E C 1.285 177.956 176.600 0.118 0.000 0.997 215 E CA 1.505 57.975 56.400 0.117 0.000 0.810 215 E CB -0.037 29.711 29.700 0.080 0.000 0.738 215 E HN 0.497 nan 8.360 nan 0.000 0.467 216 E N -0.181 120.096 120.200 0.127 0.000 2.058 216 E HA -0.216 4.145 4.350 0.019 0.000 0.194 216 E C 1.931 178.648 176.600 0.194 0.000 0.997 216 E CA 1.351 57.830 56.400 0.132 0.000 0.801 216 E CB -0.403 29.367 29.700 0.116 0.000 0.746 216 E HN 0.316 nan 8.360 nan 0.000 0.450 217 F N 1.908 121.922 119.950 0.106 0.000 2.206 217 F HA -0.102 4.436 4.527 0.018 0.000 0.298 217 F C 2.245 178.161 175.800 0.193 0.000 1.090 217 F CA 1.348 59.447 58.000 0.164 0.000 1.323 217 F CB 0.029 39.139 39.000 0.183 0.000 1.028 217 F HN -0.099 nan 8.300 nan 0.000 0.492 218 Q N -0.301 119.588 119.800 0.149 0.000 2.084 218 Q HA -0.188 4.163 4.340 0.019 0.000 0.202 218 Q C 2.288 178.112 176.000 -0.293 0.000 0.978 218 Q CA 1.293 57.060 55.803 -0.060 0.000 0.844 218 Q CB -0.202 28.607 28.738 0.118 0.000 0.898 218 Q HN 0.221 nan 8.270 nan 0.000 0.426 219 R N -0.189 120.240 120.500 -0.118 0.000 2.096 219 R HA -0.157 4.194 4.340 0.019 0.000 0.235 219 R C 1.718 177.942 176.300 -0.126 0.000 1.127 219 R CA 1.089 57.113 56.100 -0.127 0.000 0.968 219 R CB -0.763 29.521 30.300 -0.027 0.000 0.861 219 R HN 0.467 nan 8.270 nan 0.000 0.440 220 W N 2.416 123.557 121.300 -0.264 0.000 2.363 220 W HA -0.199 4.471 4.660 0.018 0.000 0.296 220 W C 1.963 178.280 176.519 -0.336 0.000 1.212 220 W CA 1.413 58.596 57.345 -0.271 0.000 1.260 220 W CB -0.038 29.245 29.460 -0.295 0.000 1.131 220 W HN 0.163 nan 8.180 nan 0.000 0.530 221 Q N 0.004 119.612 119.800 -0.319 0.000 2.079 221 Q HA -0.204 4.147 4.340 0.019 0.000 0.200 221 Q C 2.207 177.940 176.000 -0.445 0.000 0.974 221 Q CA 2.076 57.626 55.803 -0.422 0.000 0.840 221 Q CB -0.427 28.138 28.738 -0.288 0.000 0.898 221 Q HN 0.418 nan 8.270 nan 0.000 0.430 222 I N 1.048 121.349 120.570 -0.448 0.000 2.142 222 I HA -0.276 3.905 4.170 0.019 0.000 0.240 222 I C 1.536 177.483 176.117 -0.285 0.000 1.078 222 I CA 1.107 62.200 61.300 -0.345 0.000 1.343 222 I CB -0.269 37.541 38.000 -0.318 0.000 1.046 222 I HN 0.131 nan 8.210 nan 0.000 0.405 223 D N 0.752 120.966 120.400 -0.310 0.000 2.178 223 D HA -0.147 4.505 4.640 0.019 0.000 0.201 223 D C 1.669 177.759 176.300 -0.349 0.000 0.980 223 D CA 1.300 55.132 54.000 -0.279 0.000 0.842 223 D CB -0.410 40.245 40.800 -0.242 0.000 0.948 223 D HN 0.390 nan 8.370 nan 0.000 0.472 224 N N -0.687 117.674 118.700 -0.565 0.000 2.356 224 N HA 0.108 4.859 4.740 0.019 0.000 0.178 224 N C 1.599 176.944 175.510 -0.275 0.000 1.075 224 N CA 0.149 52.881 53.050 -0.530 0.000 0.889 224 N CB 0.572 38.422 38.487 -1.062 0.000 0.999 224 N HN 0.296 nan 8.380 nan 0.000 0.464 225 I N -4.075 116.354 120.570 -0.234 0.000 4.244 225 I HA 0.497 4.678 4.170 0.019 0.000 0.318 225 I C 0.581 176.655 176.117 -0.071 0.000 1.282 225 I CA -0.000 61.248 61.300 -0.086 0.000 1.276 225 I CB 0.587 38.569 38.000 -0.029 0.000 1.183 225 I HN -0.053 nan 8.210 nan 0.000 0.431 226 G N 1.021 109.753 108.800 -0.113 0.000 2.719 226 G HA2 0.146 4.117 3.960 0.019 0.000 0.686 226 G HA3 0.146 4.117 3.960 0.019 0.000 0.686 226 G C -1.116 173.743 174.900 -0.069 0.000 1.201 226 G CA -0.244 44.809 45.100 -0.079 0.000 0.768 226 G HN 0.857 nan 8.290 nan 0.000 0.629 227 V N 1.657 121.544 119.914 -0.045 0.000 3.147 227 V HA 0.787 4.919 4.120 0.019 0.000 0.306 227 V C 1.226 177.329 176.094 0.015 0.000 1.209 227 V CA 0.691 62.982 62.300 -0.016 0.000 1.023 227 V CB 1.970 33.800 31.823 0.012 0.000 1.059 227 V HN 1.377 nan 8.190 nan 0.000 0.435 228 T N 2.684 117.261 114.554 0.038 0.000 2.812 228 T HA 0.038 4.400 4.350 0.019 0.000 0.264 228 T C 0.168 174.937 174.700 0.116 0.000 1.042 228 T CA 1.764 63.913 62.100 0.082 0.000 1.140 228 T CB -0.087 68.855 68.868 0.124 0.000 0.870 228 T HN 0.722 nan 8.240 nan 0.000 0.445 229 E N -0.271 120.005 120.200 0.128 0.000 2.321 229 E HA 0.581 4.942 4.350 0.019 0.000 0.281 229 E C -1.703 174.973 176.600 0.126 0.000 0.910 229 E CA -0.599 55.883 56.400 0.136 0.000 0.770 229 E CB 1.454 31.286 29.700 0.221 0.000 1.225 229 E HN 0.122 nan 8.360 nan 0.000 0.417 230 A N 5.191 128.071 122.820 0.099 0.000 2.288 230 A HA 0.745 5.076 4.320 0.019 0.000 0.320 230 A C -0.929 176.719 177.584 0.107 0.000 1.217 230 A CA -0.607 51.496 52.037 0.111 0.000 0.840 230 A CB 0.373 19.406 19.000 0.054 0.000 1.179 230 A HN 0.506 nan 8.150 nan 0.000 0.504 231 I N 1.330 121.981 120.570 0.136 0.000 2.892 231 I HA 0.536 4.717 4.170 0.019 0.000 0.306 231 I C -0.011 176.173 176.117 0.112 0.000 1.078 231 I CA -0.569 60.794 61.300 0.105 0.000 1.032 231 I CB 2.094 40.151 38.000 0.096 0.000 1.229 231 I HN 0.962 nan 8.210 nan 0.000 0.435 232 E N 3.696 123.943 120.200 0.078 0.000 2.393 232 E HA 0.706 5.067 4.350 0.019 0.000 0.273 232 E C -1.571 175.056 176.600 0.045 0.000 0.918 232 E CA -0.781 55.663 56.400 0.073 0.000 0.773 232 E CB 2.828 32.568 29.700 0.066 0.000 1.275 232 E HN 0.405 nan 8.360 nan 0.000 0.451 233 I N 1.819 122.410 120.570 0.035 0.000 2.437 233 I HA 0.274 4.455 4.170 0.019 0.000 0.279 233 I C -0.602 175.523 176.117 0.013 0.000 1.028 233 I CA -1.023 60.285 61.300 0.013 0.000 1.142 233 I CB 1.420 39.416 38.000 -0.005 0.000 1.266 233 I HN 0.402 nan 8.210 nan 0.000 0.461 234 K N 3.887 124.294 120.400 0.012 0.000 2.368 234 K HA 0.452 4.783 4.320 0.019 0.000 0.282 234 K C 0.984 177.586 176.600 0.003 0.000 1.035 234 K CA 1.113 57.407 56.287 0.012 0.000 0.973 234 K CB 0.669 33.176 32.500 0.012 0.000 0.957 234 K HN 0.774 nan 8.250 nan 0.000 0.474 235 G N 1.810 110.612 108.800 0.003 0.000 2.195 235 G HA2 -0.244 3.727 3.960 0.019 0.000 0.246 235 G HA3 -0.244 3.727 3.960 0.019 0.000 0.246 235 G C 0.066 174.959 174.900 -0.012 0.000 0.984 235 G CA -0.008 45.090 45.100 -0.003 0.000 0.633 235 G HN 0.863 nan 8.290 nan 0.000 0.525 236 A N 0.977 123.788 122.820 -0.015 0.000 2.328 236 A HA 0.607 4.938 4.320 0.019 0.000 0.284 236 A C 0.624 178.191 177.584 -0.029 0.000 1.160 236 A CA 0.547 52.564 52.037 -0.034 0.000 0.818 236 A CB 0.352 19.323 19.000 -0.048 0.000 1.087 236 A HN 0.732 nan 8.150 nan 0.000 0.504 237 D N 1.030 121.403 120.400 -0.045 0.000 2.425 237 D HA 0.200 4.851 4.640 0.019 0.000 0.274 237 D C 0.578 176.862 176.300 -0.027 0.000 1.242 237 D CA -0.135 53.847 54.000 -0.031 0.000 1.060 237 D CB -0.298 40.475 40.800 -0.044 0.000 1.112 237 D HN 0.665 nan 8.370 nan 0.000 0.561 243 C N -1.265 117.955 119.300 -0.133 0.000 2.674 243 C HA 0.309 4.780 4.460 0.019 0.000 0.276 243 C C 0.922 175.866 174.990 -0.076 0.000 1.300 243 C CA -0.048 58.920 59.018 -0.083 0.000 1.732 243 C CB 0.055 27.750 27.740 -0.075 0.000 2.076 243 C HN 0.352 nan 8.230 nan 0.000 0.548 244 E N 1.271 121.413 120.200 -0.096 0.000 4.230 244 E HA 0.182 4.543 4.350 0.019 0.000 0.216 244 E C -1.915 174.634 176.600 -0.085 0.000 1.132 244 E CA -1.136 55.219 56.400 -0.076 0.000 1.404 244 E CB 0.509 30.171 29.700 -0.064 0.000 1.183 244 E HN 0.428 nan 8.360 nan 0.000 0.431 245 P HA -0.237 nan 4.420 nan 0.000 0.215 245 P C 1.419 178.673 177.300 -0.078 0.000 1.157 245 P CA 1.442 64.483 63.100 -0.097 0.000 0.863 245 P CB 0.332 31.962 31.700 -0.118 0.000 0.787 246 Q N 1.267 121.028 119.800 -0.064 0.000 2.061 246 Q HA -0.170 4.181 4.340 0.019 0.000 0.204 246 Q C 2.009 177.981 176.000 -0.047 0.000 0.984 246 Q CA 1.613 57.386 55.803 -0.051 0.000 0.846 246 Q CB -1.209 27.506 28.738 -0.038 0.000 0.902 246 Q HN 0.329 nan 8.270 nan 0.000 0.421 247 K N 0.647 121.021 120.400 -0.043 0.000 2.097 247 K HA 0.017 4.349 4.320 0.019 0.000 0.206 247 K C 2.327 178.903 176.600 -0.041 0.000 1.049 247 K CA 0.801 57.068 56.287 -0.034 0.000 0.933 247 K CB -0.158 32.325 32.500 -0.028 0.000 0.717 247 K HN 0.146 nan 8.250 nan 0.000 0.442 248 L N 0.810 121.999 121.223 -0.056 0.000 2.027 248 L HA -0.245 4.106 4.340 0.019 0.000 0.206 248 L C 2.655 179.473 176.870 -0.085 0.000 1.074 248 L CA 1.241 56.043 54.840 -0.063 0.000 0.745 248 L CB -0.372 41.645 42.059 -0.069 0.000 0.898 248 L HN 0.408 nan 8.230 nan 0.000 0.433 249 C N -0.054 119.186 119.300 -0.099 0.000 2.413 249 C HA -0.212 4.259 4.460 0.019 0.000 0.277 249 C C 3.070 178.004 174.990 -0.094 0.000 1.228 249 C CA 1.104 60.042 59.018 -0.132 0.000 1.731 249 C CB -0.952 26.723 27.740 -0.108 0.000 2.042 249 C HN 0.650 nan 8.230 nan 0.000 0.468 250 A N -0.643 122.147 122.820 -0.051 0.000 1.908 250 A HA -0.174 4.157 4.320 0.019 0.000 0.218 250 A C 2.454 180.036 177.584 -0.004 0.000 1.181 250 A CA 2.450 54.475 52.037 -0.019 0.000 0.627 250 A CB -1.312 17.682 19.000 -0.011 0.000 0.818 250 A HN 0.683 nan 8.150 nan 0.000 0.445 251 S N -0.574 115.119 115.700 -0.011 0.000 2.356 251 S HA -0.080 4.401 4.470 0.019 0.000 0.223 251 S C 1.909 176.523 174.600 0.024 0.000 1.032 251 S CA 1.408 59.616 58.200 0.013 0.000 1.005 251 S CB -0.473 62.731 63.200 0.007 0.000 0.867 251 S HN 0.493 nan 8.310 nan 0.000 0.449 252 L N 1.049 122.256 121.223 -0.027 0.000 2.131 252 L HA -0.061 4.290 4.340 0.019 0.000 0.210 252 L C 2.328 179.248 176.870 0.083 0.000 1.092 252 L CA 0.823 55.657 54.840 -0.009 0.000 0.759 252 L CB -0.485 41.424 42.059 -0.251 0.000 0.903 252 L HN 0.349 nan 8.230 nan 0.000 0.435 253 L N -0.569 120.671 121.223 0.027 0.000 2.093 253 L HA -0.180 4.171 4.340 0.019 0.000 0.208 253 L C 2.564 179.514 176.870 0.133 0.000 1.085 253 L CA 1.236 56.128 54.840 0.086 0.000 0.755 253 L CB -0.465 41.631 42.059 0.062 0.000 0.904 253 L HN 0.321 nan 8.230 nan 0.000 0.435 254 E N 0.295 120.566 120.200 0.118 0.000 2.106 254 E HA -0.182 4.179 4.350 0.019 0.000 0.192 254 E C 2.281 178.975 176.600 0.158 0.000 0.984 254 E CA 1.066 57.553 56.400 0.145 0.000 0.806 254 E CB -0.073 29.688 29.700 0.101 0.000 0.750 254 E HN 0.528 nan 8.360 nan 0.000 0.458 255 I N 1.483 122.162 120.570 0.182 0.000 2.226 255 I HA -0.246 3.935 4.170 0.019 0.000 0.245 255 I C 2.589 178.858 176.117 0.253 0.000 1.100 255 I CA 0.979 62.449 61.300 0.283 0.000 1.374 255 I CB -0.322 37.799 38.000 0.202 0.000 1.057 255 I HN 0.051 nan 8.210 nan 0.000 0.413 256 A N -0.455 122.450 122.820 0.141 0.000 1.969 256 A HA -0.249 4.082 4.320 0.019 0.000 0.218 256 A C 2.266 179.876 177.584 0.043 0.000 1.169 256 A CA 1.522 53.557 52.037 -0.003 0.000 0.635 256 A CB -0.947 18.021 19.000 -0.053 0.000 0.810 256 A HN 0.550 nan 8.150 nan 0.000 0.445 257 H N -0.445 118.623 119.070 -0.003 0.000 2.294 257 H HA -0.012 4.555 4.556 0.018 0.000 0.306 257 H C 2.037 177.320 175.328 -0.074 0.000 1.065 257 H CA 1.322 57.352 56.048 -0.029 0.000 1.343 257 H CB -0.003 29.756 29.762 -0.006 0.000 1.396 257 H HN 0.397 nan 8.280 nan 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