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 3f9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSAL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQC 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.875 3.960 -0.141 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 3 F N 0.494 120.423 119.950 -0.036 0.000 2.046 3 F HA 0.188 4.630 4.527 -0.142 0.000 0.297 3 F C 1.643 177.522 175.800 0.130 0.000 1.123 3 F CA 1.226 59.254 58.000 0.047 0.000 1.199 3 F CB 0.164 39.194 39.000 0.050 0.000 0.972 3 F HN 0.165 nan 8.300 nan 0.000 0.474 4 R N 1.160 121.967 120.500 0.512 0.000 2.254 4 R HA 0.159 4.415 4.340 -0.141 0.000 0.318 4 R C -0.401 176.149 176.300 0.417 0.000 1.031 4 R CA -0.549 55.828 56.100 0.463 0.000 0.905 4 R CB 1.149 31.634 30.300 0.309 0.000 1.050 4 R HN -0.003 nan 8.270 nan 0.000 0.456 5 K N 5.846 126.473 120.400 0.379 0.000 2.110 5 K HA 0.074 4.309 4.320 -0.141 0.000 0.260 5 K C -0.057 176.540 176.600 -0.005 0.000 1.126 5 K CA 0.015 56.356 56.287 0.089 0.000 1.005 5 K CB 0.151 32.566 32.500 -0.142 0.000 1.336 5 K HN 0.479 nan 8.250 nan 0.000 0.369 6 M N 1.044 120.640 119.600 -0.007 0.000 2.478 6 M HA 0.587 4.982 4.480 -0.141 0.000 0.327 6 M C -0.410 175.781 176.300 -0.181 0.000 1.187 6 M CA -0.826 54.438 55.300 -0.059 0.000 1.022 6 M CB 1.681 34.265 32.600 -0.027 0.000 1.629 6 M HN 0.249 nan 8.290 nan 0.000 0.461 7 A N 1.529 124.255 122.820 -0.156 0.000 2.269 7 A HA 0.799 5.034 4.320 -0.141 0.000 0.327 7 A C -0.884 176.585 177.584 -0.192 0.000 1.112 7 A CA -0.671 51.238 52.037 -0.214 0.000 0.865 7 A CB 0.467 19.390 19.000 -0.127 0.000 1.227 7 A HN 0.738 nan 8.150 nan 0.000 0.498 8 F N 0.528 120.451 119.950 -0.045 0.000 2.471 8 F HA 0.336 4.778 4.527 -0.142 0.000 0.353 8 F C -1.701 174.184 175.800 0.141 0.000 1.113 8 F CA -1.259 56.777 58.000 0.060 0.000 1.262 8 F CB 0.020 39.085 39.000 0.108 0.000 1.146 8 F HN 0.266 nan 8.300 nan 0.000 0.578 9 P HA 0.001 nan 4.420 nan 0.000 0.263 9 P C 0.162 177.624 177.300 0.269 0.000 1.195 9 P CA 0.218 63.456 63.100 0.230 0.000 0.762 9 P CB 0.566 32.367 31.700 0.168 0.000 0.799 10 S N 1.364 117.203 115.700 0.232 0.000 2.605 10 S HA 0.080 4.465 4.470 -0.141 0.000 0.217 10 S C 1.991 176.621 174.600 0.049 0.000 0.958 10 S CA 0.284 58.600 58.200 0.192 0.000 0.919 10 S CB -0.743 62.612 63.200 0.258 0.000 0.780 10 S HN 0.464 nan 8.310 nan 0.000 0.507 11 G N 2.776 111.612 108.800 0.059 0.000 2.513 11 G HA2 -0.249 3.626 3.960 -0.141 0.000 0.219 11 G HA3 -0.249 3.626 3.960 -0.141 0.000 0.219 11 G C 1.476 176.375 174.900 -0.001 0.000 1.160 11 G CA 0.895 46.015 45.100 0.034 0.000 0.767 11 G HN 0.595 nan 8.290 nan 0.000 0.571 12 K N -0.281 120.102 120.400 -0.030 0.000 2.211 12 K HA 0.060 4.295 4.320 -0.141 0.000 0.203 12 K C 2.443 178.994 176.600 -0.082 0.000 1.050 12 K CA 0.808 57.063 56.287 -0.053 0.000 0.945 12 K CB 0.021 32.481 32.500 -0.067 0.000 0.732 12 K HN 0.287 nan 8.250 nan 0.000 0.451 13 V N 1.085 120.902 119.914 -0.162 0.000 2.599 13 V HA -0.112 3.923 4.120 -0.141 0.000 0.245 13 V C 1.729 177.797 176.094 -0.044 0.000 1.046 13 V CA 1.238 63.433 62.300 -0.175 0.000 1.065 13 V CB -0.251 31.233 31.823 -0.565 0.000 0.703 13 V HN 0.246 nan 8.190 nan 0.000 0.464 14 E N 1.101 121.291 120.200 -0.016 0.000 2.097 14 E HA -0.204 4.061 4.350 -0.141 0.000 0.196 14 E C 2.159 178.786 176.600 0.045 0.000 1.000 14 E CA 1.460 57.880 56.400 0.034 0.000 0.804 14 E CB -0.424 29.303 29.700 0.045 0.000 0.740 14 E HN 0.626 nan 8.360 nan 0.000 0.454 15 G N -0.505 108.313 108.800 0.030 0.000 2.848 15 G HA2 -0.143 3.732 3.960 -0.141 0.000 0.208 15 G HA3 -0.143 3.732 3.960 -0.141 0.000 0.208 15 G C 1.044 175.971 174.900 0.044 0.000 1.152 15 G CA 0.266 45.389 45.100 0.039 0.000 0.789 15 G HN 0.281 nan 8.290 nan 0.000 0.531 16 C N 0.471 119.797 119.300 0.043 0.000 3.038 16 C HA 0.433 4.808 4.460 -0.141 0.000 0.279 16 C C 0.552 175.610 174.990 0.114 0.000 1.276 16 C CA -0.792 58.255 59.018 0.048 0.000 1.697 16 C CB -0.717 27.018 27.740 -0.008 0.000 2.032 16 C HN 0.248 nan 8.230 nan 0.000 0.636 17 M N 2.411 122.075 119.600 0.106 0.000 2.146 17 M HA 0.468 4.863 4.480 -0.141 0.000 0.357 17 M C -0.101 176.259 176.300 0.100 0.000 1.261 17 M CA 0.172 55.524 55.300 0.088 0.000 1.106 17 M CB 0.586 33.228 32.600 0.070 0.000 1.612 17 M HN 0.192 nan 8.290 nan 0.000 0.470 18 V N 2.259 122.206 119.914 0.057 0.000 3.158 18 V HA 0.790 4.826 4.120 -0.141 0.000 0.311 18 V C -0.908 175.161 176.094 -0.042 0.000 1.181 18 V CA -1.063 61.233 62.300 -0.007 0.000 1.054 18 V CB 1.970 33.740 31.823 -0.088 0.000 1.085 18 V HN 0.892 nan 8.190 nan 0.000 0.446 19 Q N 0.671 120.430 119.800 -0.070 0.000 2.266 19 Q HA 0.851 5.106 4.340 -0.141 0.000 0.261 19 Q C -1.468 174.477 176.000 -0.091 0.000 0.985 19 Q CA -0.902 54.854 55.803 -0.079 0.000 0.873 19 Q CB 2.269 30.959 28.738 -0.080 0.000 1.306 19 Q HN 0.610 nan 8.270 nan 0.000 0.447 20 V N 2.258 122.123 119.914 -0.082 0.000 2.443 20 V HA 0.400 4.436 4.120 -0.141 0.000 0.293 20 V C -0.659 175.419 176.094 -0.025 0.000 1.021 20 V CA -0.582 61.682 62.300 -0.061 0.000 0.848 20 V CB 1.796 33.571 31.823 -0.080 0.000 0.998 20 V HN 0.955 nan 8.190 nan 0.000 0.424 21 T N 3.821 118.373 114.554 -0.004 0.000 2.795 21 T HA 0.454 4.719 4.350 -0.141 0.000 0.282 21 T C -0.591 174.133 174.700 0.040 0.000 0.980 21 T CA -0.278 61.823 62.100 0.002 0.000 1.012 21 T CB 1.159 70.013 68.868 -0.022 0.000 0.936 21 T HN 0.761 nan 8.240 nan 0.000 0.457 22 C N 3.671 122.994 119.300 0.037 0.000 2.446 22 C HA 0.745 5.120 4.460 -0.141 0.000 0.329 22 C C 1.256 176.228 174.990 -0.030 0.000 1.166 22 C CA 0.829 59.843 59.018 -0.006 0.000 1.341 22 C CB -0.520 27.280 27.740 0.099 0.000 1.970 22 C HN 1.239 nan 8.230 nan 0.000 0.452 23 G N 4.773 113.529 108.800 -0.074 0.000 2.596 23 G HA2 -0.329 3.547 3.960 -0.141 0.000 0.304 23 G HA3 -0.329 3.547 3.960 -0.141 0.000 0.304 23 G C 1.053 175.935 174.900 -0.029 0.000 1.189 23 G CA 1.073 46.142 45.100 -0.052 0.000 0.986 23 G HN 1.422 nan 8.290 nan 0.000 0.548 24 T N 0.879 115.426 114.554 -0.012 0.000 3.060 24 T HA 0.422 4.687 4.350 -0.141 0.000 0.249 24 T C 0.945 175.648 174.700 0.005 0.000 1.079 24 T CA 1.695 63.793 62.100 -0.004 0.000 1.013 24 T CB -0.355 68.513 68.868 -0.000 0.000 0.975 24 T HN 0.757 nan 8.240 nan 0.000 0.518 25 T N 1.865 116.427 114.554 0.014 0.000 2.875 25 T HA 0.570 4.835 4.350 -0.141 0.000 0.284 25 T C -0.574 174.129 174.700 0.004 0.000 0.995 25 T CA -0.429 61.686 62.100 0.025 0.000 1.060 25 T CB 1.643 70.548 68.868 0.062 0.000 0.967 25 T HN 0.035 nan 8.240 nan 0.000 0.476 26 T N 3.637 118.181 114.554 -0.017 0.000 2.928 26 T HA 0.620 4.885 4.350 -0.141 0.000 0.296 26 T C -0.887 173.768 174.700 -0.074 0.000 1.000 26 T CA -0.738 61.331 62.100 -0.052 0.000 0.989 26 T CB 0.821 69.639 68.868 -0.084 0.000 1.005 26 T HN 0.519 nan 8.240 nan 0.000 0.442 27 L N 0.827 122.005 121.223 -0.074 0.000 2.251 27 L HA 0.788 5.043 4.340 -0.141 0.000 0.244 27 L C -0.627 176.191 176.870 -0.087 0.000 1.095 27 L CA -1.182 53.611 54.840 -0.079 0.000 0.910 27 L CB 0.597 42.613 42.059 -0.072 0.000 1.516 27 L HN 0.270 nan 8.230 nan 0.000 0.429 28 N N -0.172 118.485 118.700 -0.072 0.000 2.524 28 N HA 0.664 5.319 4.740 -0.141 0.000 0.283 28 N C -0.408 175.055 175.510 -0.079 0.000 1.142 28 N CA 0.084 53.100 53.050 -0.056 0.000 0.984 28 N CB 1.661 40.140 38.487 -0.013 0.000 1.155 28 N HN 1.007 nan 8.380 nan 0.000 0.467 29 G N 0.238 109.001 108.800 -0.061 0.000 2.620 29 G HA2 0.507 4.382 3.960 -0.141 0.000 0.301 29 G HA3 0.507 4.382 3.960 -0.141 0.000 0.301 29 G C -1.198 173.691 174.900 -0.018 0.000 1.347 29 G CA -0.573 44.488 45.100 -0.065 0.000 0.971 29 G HN 0.416 nan 8.290 nan 0.000 0.488 30 L N 1.677 122.898 121.223 -0.003 0.000 2.265 30 L HA 0.409 4.664 4.340 -0.141 0.000 0.289 30 L C -1.008 175.948 176.870 0.145 0.000 1.033 30 L CA -0.954 53.889 54.840 0.005 0.000 0.814 30 L CB 0.959 42.935 42.059 -0.138 0.000 1.203 30 L HN 0.634 nan 8.230 nan 0.000 0.423 31 W N 8.042 129.287 121.300 -0.091 0.000 2.288 31 W HA 0.485 5.071 4.660 -0.124 0.000 0.325 31 W C -1.615 174.856 176.519 -0.080 0.000 1.019 31 W CA -1.005 56.291 57.345 -0.081 0.000 1.403 31 W CB 0.405 29.823 29.460 -0.070 0.000 1.226 31 W HN 0.236 nan 8.180 nan 0.000 0.391 32 L N 7.888 129.107 121.223 -0.008 0.000 2.362 32 L HA 0.300 4.555 4.340 -0.141 0.000 0.275 32 L C 0.587 177.405 176.870 -0.087 0.000 0.998 32 L CA -0.836 53.891 54.840 -0.189 0.000 0.820 32 L CB 1.670 43.511 42.059 -0.363 0.000 1.270 32 L HN 0.409 nan 8.230 nan 0.000 0.415 33 D N 1.732 122.041 120.400 -0.151 0.000 3.771 33 D HA -0.306 4.249 4.640 -0.141 0.000 0.145 33 D C 0.556 176.838 176.300 -0.030 0.000 0.892 33 D CA 1.960 55.915 54.000 -0.074 0.000 1.080 33 D CB -0.327 40.506 40.800 0.055 0.000 0.498 33 D HN 0.934 nan 8.370 nan 0.000 0.499 34 D N 0.938 121.387 120.400 0.081 0.000 2.369 34 D HA 0.013 4.568 4.640 -0.141 0.000 0.211 34 D C 0.134 176.519 176.300 0.142 0.000 1.077 34 D CA 0.384 54.484 54.000 0.168 0.000 0.842 34 D CB 0.036 40.893 40.800 0.094 0.000 0.947 34 D HN 0.322 nan 8.370 nan 0.000 0.509 35 T N -0.151 114.448 114.554 0.073 0.000 2.934 35 T HA 0.554 4.820 4.350 -0.141 0.000 0.283 35 T C -0.003 174.630 174.700 -0.112 0.000 1.005 35 T CA -0.702 61.322 62.100 -0.126 0.000 1.041 35 T CB 2.532 71.189 68.868 -0.351 0.000 1.042 35 T HN -0.131 nan 8.240 nan 0.000 0.505 36 V N 1.704 121.414 119.914 -0.339 0.000 2.588 36 V HA 0.452 4.487 4.120 -0.141 0.000 0.304 36 V C -1.486 174.319 176.094 -0.481 0.000 1.042 36 V CA -0.994 61.143 62.300 -0.273 0.000 0.877 36 V CB 1.269 32.959 31.823 -0.222 0.000 0.996 36 V HN 0.831 nan 8.190 nan 0.000 0.425 37 Y N 3.341 123.578 120.300 -0.104 0.000 2.364 37 Y HA 0.743 5.203 4.550 -0.149 0.000 0.340 37 Y C 0.302 176.085 175.900 -0.195 0.000 0.975 37 Y CA -0.637 57.369 58.100 -0.156 0.000 1.089 37 Y CB 1.925 40.278 38.460 -0.178 0.000 1.192 37 Y HN 0.909 nan 8.280 nan 0.000 0.454 38 C N 1.677 120.923 119.300 -0.089 0.000 3.311 38 C HA 0.653 5.028 4.460 -0.141 0.000 0.325 38 C C -3.125 171.694 174.990 -0.286 0.000 1.352 38 C CA -2.779 56.122 59.018 -0.195 0.000 1.308 38 C CB 1.763 29.385 27.740 -0.196 0.000 1.619 38 C HN 0.552 nan 8.230 nan 0.000 0.469 39 P HA 0.181 nan 4.420 nan 0.000 0.262 39 P C 0.778 177.810 177.300 -0.446 0.000 1.199 39 P CA 0.301 62.987 63.100 -0.691 0.000 0.763 39 P CB 0.338 31.373 31.700 -1.108 0.000 0.790 40 R N 4.491 124.854 120.500 -0.228 0.000 2.293 40 R HA -0.177 4.078 4.340 -0.141 0.000 0.219 40 R C 1.491 177.846 176.300 0.092 0.000 1.091 40 R CA 1.323 57.364 56.100 -0.099 0.000 1.004 40 R CB -0.887 29.323 30.300 -0.151 0.000 0.865 40 R HN 0.617 nan 8.270 nan 0.000 0.469 41 H N -0.494 118.670 119.070 0.158 0.000 2.547 41 H HA 0.072 4.561 4.556 -0.113 0.000 0.266 41 H C 1.697 177.136 175.328 0.185 0.000 0.988 41 H CA 0.524 56.764 56.048 0.320 0.000 1.147 41 H CB 0.119 30.055 29.762 0.291 0.000 1.365 41 H HN 0.140 nan 8.280 nan 0.000 0.589 42 V N 2.938 122.910 119.914 0.096 0.000 2.392 42 V HA -0.258 3.777 4.120 -0.141 0.000 0.249 42 V C 2.538 178.731 176.094 0.165 0.000 1.059 42 V CA 1.821 64.196 62.300 0.124 0.000 1.051 42 V CB -0.725 31.113 31.823 0.025 0.000 0.658 42 V HN 0.645 nan 8.190 nan 0.000 0.455 43 I N -1.014 119.679 120.570 0.204 0.000 2.700 43 I HA -0.062 4.023 4.170 -0.141 0.000 0.261 43 I C 1.109 177.289 176.117 0.105 0.000 1.219 43 I CA 0.383 61.787 61.300 0.174 0.000 1.463 43 I CB -1.144 36.998 38.000 0.238 0.000 1.092 43 I HN 0.252 nan 8.210 nan 0.000 0.452 44 C N 2.275 121.652 119.300 0.128 0.000 2.459 44 C HA 0.504 4.880 4.460 -0.141 0.000 0.374 44 C C 1.361 176.380 174.990 0.049 0.000 1.241 44 C CA -0.208 58.843 59.018 0.056 0.000 2.352 44 C CB 0.941 28.715 27.740 0.058 0.000 2.490 44 C HN 0.584 nan 8.230 nan 0.000 0.583 45 T N -0.477 114.085 114.554 0.013 0.000 2.852 45 T HA 0.509 4.774 4.350 -0.141 0.000 0.281 45 T C 1.115 175.820 174.700 0.009 0.000 0.993 45 T CA 0.050 62.157 62.100 0.011 0.000 0.933 45 T CB 0.845 69.712 68.868 -0.003 0.000 1.187 45 T HN 0.779 nan 8.240 nan 0.000 0.559 46 A N -0.403 122.421 122.820 0.008 0.000 1.933 46 A HA -0.049 4.186 4.320 -0.141 0.000 0.218 46 A C 2.295 179.877 177.584 -0.003 0.000 1.175 46 A CA 1.870 53.909 52.037 0.005 0.000 0.628 46 A CB -1.134 17.870 19.000 0.008 0.000 0.814 46 A HN 1.006 nan 8.150 nan 0.000 0.444 47 E N -0.356 119.840 120.200 -0.006 0.000 2.072 47 E HA -0.191 4.074 4.350 -0.141 0.000 0.190 47 E C 1.210 177.798 176.600 -0.020 0.000 0.982 47 E CA 1.008 57.402 56.400 -0.011 0.000 0.803 47 E CB -0.108 29.585 29.700 -0.011 0.000 0.755 47 E HN 0.484 nan 8.360 nan 0.000 0.453 48 D N 0.388 120.771 120.400 -0.028 0.000 2.190 48 D HA -0.187 4.368 4.640 -0.141 0.000 0.200 48 D C 1.740 178.004 176.300 -0.060 0.000 0.992 48 D CA 0.910 54.879 54.000 -0.052 0.000 0.854 48 D CB -0.103 40.659 40.800 -0.063 0.000 0.936 48 D HN 0.270 nan 8.370 nan 0.000 0.462 49 M N 0.047 119.627 119.600 -0.034 0.000 2.539 49 M HA -0.052 4.343 4.480 -0.141 0.000 0.261 49 M C 2.053 178.347 176.300 -0.010 0.000 1.069 49 M CA 0.517 55.806 55.300 -0.019 0.000 1.081 49 M CB -0.548 32.043 32.600 -0.016 0.000 1.412 49 M HN 0.109 nan 8.290 nan 0.000 0.482 50 L N -0.755 120.459 121.223 -0.015 0.000 2.109 50 L HA -0.093 4.162 4.340 -0.141 0.000 0.207 50 L C 1.368 178.234 176.870 -0.006 0.000 1.086 50 L CA 0.942 55.777 54.840 -0.007 0.000 0.760 50 L CB -0.266 41.789 42.059 -0.008 0.000 0.910 50 L HN 0.423 nan 8.230 nan 0.000 0.437 51 N N 0.021 118.709 118.700 -0.020 0.000 2.700 51 N HA 0.166 4.822 4.740 -0.141 0.000 0.242 51 N C -2.706 172.772 175.510 -0.053 0.000 1.541 51 N CA -0.902 52.136 53.050 -0.019 0.000 0.764 51 N CB 1.208 39.687 38.487 -0.013 0.000 1.319 51 N HN -0.089 nan 8.380 nan 0.000 0.518 52 P HA 0.160 nan 4.420 nan 0.000 0.275 52 P C -1.054 176.096 177.300 -0.251 0.000 1.228 52 P CA -0.234 62.711 63.100 -0.258 0.000 0.786 52 P CB 0.935 32.353 31.700 -0.470 0.000 0.927 53 N N 1.993 120.534 118.700 -0.266 0.000 2.696 53 N HA 0.109 4.764 4.740 -0.141 0.000 0.246 53 N C 0.375 175.811 175.510 -0.122 0.000 1.057 53 N CA -0.380 52.599 53.050 -0.118 0.000 0.867 53 N CB 0.230 38.689 38.487 -0.046 0.000 1.141 53 N HN 0.229 nan 8.380 nan 0.000 0.517 54 Y N 1.218 121.554 120.300 0.060 0.000 2.274 54 Y HA -0.136 4.327 4.550 -0.145 0.000 0.290 54 Y C 2.080 178.020 175.900 0.067 0.000 1.145 54 Y CA 1.026 59.169 58.100 0.072 0.000 1.203 54 Y CB 0.347 38.855 38.460 0.079 0.000 0.984 54 Y HN 0.469 nan 8.280 nan 0.000 0.533 55 E N 0.251 120.562 120.200 0.185 0.000 2.017 55 E HA -0.255 4.010 4.350 -0.141 0.000 0.193 55 E C 1.752 178.406 176.600 0.088 0.000 0.997 55 E CA 1.460 57.932 56.400 0.122 0.000 0.804 55 E CB -0.818 28.936 29.700 0.090 0.000 0.757 55 E HN 0.545 nan 8.360 nan 0.000 0.448 56 D N 1.205 121.639 120.400 0.057 0.000 2.144 56 D HA -0.131 4.424 4.640 -0.141 0.000 0.199 56 D C 2.213 178.533 176.300 0.033 0.000 0.984 56 D CA 0.717 54.738 54.000 0.035 0.000 0.834 56 D CB 0.032 40.839 40.800 0.012 0.000 0.955 56 D HN 0.156 nan 8.370 nan 0.000 0.465 57 L N 0.145 121.383 121.223 0.025 0.000 2.109 57 L HA -0.123 4.132 4.340 -0.141 0.000 0.207 57 L C 2.710 179.624 176.870 0.072 0.000 1.086 57 L CA 0.377 55.230 54.840 0.022 0.000 0.760 57 L CB -0.370 41.677 42.059 -0.021 0.000 0.910 57 L HN 0.114 nan 8.230 nan 0.000 0.437 58 L N -0.189 121.110 121.223 0.128 0.000 2.156 58 L HA -0.142 4.114 4.340 -0.141 0.000 0.208 58 L C 2.256 179.230 176.870 0.173 0.000 1.095 58 L CA 1.340 56.294 54.840 0.189 0.000 0.770 58 L CB -0.273 41.926 42.059 0.233 0.000 0.914 58 L HN 0.065 nan 8.230 nan 0.000 0.439 59 I N 0.414 121.057 120.570 0.120 0.000 2.286 59 I HA -0.235 3.851 4.170 -0.141 0.000 0.248 59 I C 2.095 178.265 176.117 0.088 0.000 1.115 59 I CA 1.340 62.702 61.300 0.102 0.000 1.392 59 I CB -0.267 37.773 38.000 0.067 0.000 1.065 59 I HN 0.389 nan 8.210 nan 0.000 0.418 60 R N 0.244 120.780 120.500 0.059 0.000 2.893 60 R HA 0.244 4.499 4.340 -0.141 0.000 0.317 60 R C -0.519 175.784 176.300 0.004 0.000 1.239 60 R CA -0.247 55.872 56.100 0.031 0.000 1.128 60 R CB -0.212 30.095 30.300 0.011 0.000 1.377 60 R HN 0.006 nan 8.270 nan 0.000 0.583 61 K N 1.750 122.163 120.400 0.021 0.000 2.358 61 K HA 0.216 4.452 4.320 -0.141 0.000 0.260 61 K C -0.283 176.261 176.600 -0.094 0.000 0.956 61 K CA -0.415 55.816 56.287 -0.093 0.000 0.834 61 K CB 2.174 34.594 32.500 -0.134 0.000 1.102 61 K HN 0.315 nan 8.250 nan 0.000 0.431 62 S N 1.456 117.075 115.700 -0.134 0.000 2.713 62 S HA 0.237 4.623 4.470 -0.141 0.000 0.277 62 S C 0.988 175.439 174.600 -0.248 0.000 1.168 62 S CA -0.614 57.551 58.200 -0.058 0.000 0.994 62 S CB 0.756 64.020 63.200 0.107 0.000 1.054 62 S HN 0.442 nan 8.310 nan 0.000 0.555 63 N N 0.964 119.568 118.700 -0.160 0.000 2.289 63 N HA -0.111 4.545 4.740 -0.141 0.000 0.184 63 N C 1.506 176.889 175.510 -0.212 0.000 1.016 63 N CA 1.176 54.132 53.050 -0.156 0.000 0.872 63 N CB -0.669 37.722 38.487 -0.160 0.000 0.973 63 N HN 0.650 nan 8.380 nan 0.000 0.433 64 H N -0.027 118.986 119.070 -0.094 0.000 2.457 64 H HA 0.111 4.583 4.556 -0.139 0.000 0.294 64 H C 1.697 176.902 175.328 -0.205 0.000 1.064 64 H CA 0.733 56.716 56.048 -0.109 0.000 1.330 64 H CB 0.008 29.714 29.762 -0.093 0.000 1.395 64 H HN 0.168 nan 8.280 nan 0.000 0.541 65 S N 0.703 116.222 115.700 -0.301 0.000 2.419 65 S HA -0.086 4.300 4.470 -0.141 0.000 0.235 65 S C 0.356 174.586 174.600 -0.617 0.000 1.019 65 S CA 0.789 58.658 58.200 -0.552 0.000 0.982 65 S CB -0.262 62.420 63.200 -0.865 0.000 0.789 65 S HN 0.129 nan 8.310 nan 0.000 0.490 66 F N 0.909 120.796 119.950 -0.105 0.000 2.420 66 F HA 0.587 5.041 4.527 -0.121 0.000 0.342 66 F C -0.375 175.366 175.800 -0.098 0.000 1.113 66 F CA -1.217 56.719 58.000 -0.107 0.000 1.059 66 F CB 0.671 39.592 39.000 -0.133 0.000 1.128 66 F HN -0.169 nan 8.300 nan 0.000 0.475 67 L N 4.252 125.517 121.223 0.070 0.000 2.345 67 L HA 0.528 4.783 4.340 -0.141 0.000 0.274 67 L C -0.760 176.089 176.870 -0.035 0.000 0.999 67 L CA -0.297 54.543 54.840 -0.001 0.000 0.849 67 L CB 1.600 43.647 42.059 -0.021 0.000 1.220 67 L HN 0.359 nan 8.230 nan 0.000 0.422 68 V N 3.923 123.789 119.914 -0.080 0.000 2.357 68 V HA 0.510 4.545 4.120 -0.141 0.000 0.284 68 V C -0.261 175.724 176.094 -0.181 0.000 1.018 68 V CA -0.600 61.611 62.300 -0.149 0.000 0.841 68 V CB 1.445 33.136 31.823 -0.221 0.000 0.991 68 V HN 0.804 nan 8.190 nan 0.000 0.437 69 Q N 3.918 123.624 119.800 -0.156 0.000 2.353 69 Q HA 0.865 5.120 4.340 -0.141 0.000 0.268 69 Q C -0.771 175.143 176.000 -0.142 0.000 1.045 69 Q CA -0.932 54.783 55.803 -0.148 0.000 0.811 69 Q CB 2.700 31.385 28.738 -0.087 0.000 1.305 69 Q HN 0.661 nan 8.270 nan 0.000 0.447 70 A N 1.987 124.719 122.820 -0.147 0.000 2.341 70 A HA 0.663 4.898 4.320 -0.141 0.000 0.326 70 A C 1.049 178.638 177.584 0.008 0.000 1.402 70 A CA 0.298 52.301 52.037 -0.056 0.000 0.957 70 A CB -0.165 18.810 19.000 -0.041 0.000 1.151 70 A HN 1.299 nan 8.150 nan 0.000 0.533 71 G N 2.902 111.713 108.800 0.019 0.000 5.431 71 G HA2 -0.394 3.481 3.960 -0.141 0.000 0.322 71 G HA3 -0.394 3.481 3.960 -0.141 0.000 0.322 71 G C 0.953 175.860 174.900 0.012 0.000 1.370 71 G CA 1.044 46.161 45.100 0.028 0.000 0.963 71 G HN 0.671 nan 8.290 nan 0.000 0.797 72 N N -0.445 118.261 118.700 0.009 0.000 2.663 72 N HA 0.146 4.801 4.740 -0.141 0.000 0.250 72 N C 0.800 176.301 175.510 -0.015 0.000 1.043 72 N CA 0.858 53.907 53.050 -0.001 0.000 0.929 72 N CB 0.125 38.617 38.487 0.009 0.000 1.665 72 N HN 0.543 nan 8.380 nan 0.000 0.484 73 V N 3.486 123.394 119.914 -0.009 0.000 2.479 73 V HA -0.074 3.961 4.120 -0.141 0.000 0.284 73 V C 0.743 176.797 176.094 -0.067 0.000 0.981 73 V CA 0.453 62.740 62.300 -0.021 0.000 1.139 73 V CB -0.768 31.058 31.823 0.005 0.000 0.947 73 V HN 0.245 nan 8.190 nan 0.000 0.468 74 Q N 4.626 124.386 119.800 -0.068 0.000 2.288 74 Q HA 0.456 4.712 4.340 -0.141 0.000 0.258 74 Q C -0.612 175.312 176.000 -0.126 0.000 0.957 74 Q CA -0.547 55.196 55.803 -0.099 0.000 0.919 74 Q CB 0.916 29.613 28.738 -0.068 0.000 1.185 74 Q HN 0.732 nan 8.270 nan 0.000 0.408 75 L N 3.454 124.555 121.223 -0.203 0.000 2.395 75 L HA 0.413 4.668 4.340 -0.141 0.000 0.269 75 L C 0.361 177.141 176.870 -0.150 0.000 1.133 75 L CA -0.350 54.353 54.840 -0.228 0.000 0.812 75 L CB 0.780 42.583 42.059 -0.427 0.000 1.125 75 L HN 0.539 nan 8.230 nan 0.000 0.452 76 R N 1.852 122.287 120.500 -0.109 0.000 2.221 76 R HA 0.359 4.614 4.340 -0.141 0.000 0.327 76 R C -0.874 175.377 176.300 -0.082 0.000 1.033 76 R CA -0.452 55.604 56.100 -0.074 0.000 0.887 76 R CB 1.484 31.758 30.300 -0.045 0.000 1.057 76 R HN 0.461 nan 8.270 nan 0.000 0.455 77 V N 7.862 127.732 119.914 -0.074 0.000 2.368 77 V HA 0.211 4.246 4.120 -0.141 0.000 0.266 77 V C 0.325 176.391 176.094 -0.047 0.000 1.045 77 V CA -0.350 61.911 62.300 -0.064 0.000 0.899 77 V CB 0.754 32.555 31.823 -0.037 0.000 1.006 77 V HN 0.813 nan 8.190 nan 0.000 0.470 78 I N 4.905 125.453 120.570 -0.036 0.000 3.889 78 I HA 0.837 4.922 4.170 -0.141 0.000 0.332 78 I C 0.594 176.712 176.117 0.003 0.000 1.493 78 I CA 0.045 61.331 61.300 -0.024 0.000 1.158 78 I CB 0.149 38.136 38.000 -0.022 0.000 1.117 78 I HN 0.680 nan 8.210 nan 0.000 0.411 79 G N 1.052 109.872 108.800 0.034 0.000 2.443 79 G HA2 0.442 4.317 3.960 -0.141 0.000 0.303 79 G HA3 0.442 4.317 3.960 -0.141 0.000 0.303 79 G C -1.793 173.148 174.900 0.068 0.000 1.613 79 G CA -0.771 44.354 45.100 0.041 0.000 0.879 79 G HN 0.546 nan 8.290 nan 0.000 0.632 80 H N -0.356 118.675 119.070 -0.066 0.000 3.172 80 H HA 0.749 5.219 4.556 -0.145 0.000 0.322 80 H C -0.359 174.923 175.328 -0.076 0.000 1.003 80 H CA -0.356 55.620 56.048 -0.120 0.000 1.466 80 H CB 0.930 30.628 29.762 -0.107 0.000 1.673 80 H HN 0.731 nan 8.280 nan 0.000 0.512 81 S N 3.484 119.112 115.700 -0.121 0.000 2.747 81 S HA 0.648 5.033 4.470 -0.141 0.000 0.300 81 S C 0.097 174.661 174.600 -0.060 0.000 1.121 81 S CA -1.109 57.029 58.200 -0.105 0.000 0.995 81 S CB 2.507 65.656 63.200 -0.084 0.000 1.113 81 S HN 0.686 nan 8.310 nan 0.000 0.547 82 M N 1.742 121.322 119.600 -0.033 0.000 2.106 82 M HA 0.332 4.728 4.480 -0.141 0.000 0.288 82 M C -1.367 174.923 176.300 -0.017 0.000 0.941 82 M CA -0.199 55.089 55.300 -0.020 0.000 0.934 82 M CB 1.743 34.350 32.600 0.013 0.000 1.551 82 M HN 0.930 nan 8.290 nan 0.000 0.437 83 Q N 5.044 124.834 119.800 -0.017 0.000 2.372 83 Q HA 0.287 4.542 4.340 -0.141 0.000 0.259 83 Q C 0.043 176.020 176.000 -0.039 0.000 0.993 83 Q CA -0.156 55.642 55.803 -0.009 0.000 0.854 83 Q CB 0.802 29.557 28.738 0.029 0.000 1.231 83 Q HN 0.944 nan 8.270 nan 0.000 0.462 84 N N 1.730 120.402 118.700 -0.045 0.000 1.276 84 N HA -0.319 4.336 4.740 -0.141 0.000 0.137 84 N C 0.190 175.634 175.510 -0.109 0.000 0.642 84 N CA 1.948 54.956 53.050 -0.069 0.000 0.986 84 N CB -1.153 37.283 38.487 -0.084 0.000 1.277 84 N HN 0.702 nan 8.380 nan 0.000 0.495 85 C N 1.739 120.951 119.300 -0.146 0.000 2.625 85 C HA 0.433 4.808 4.460 -0.141 0.000 0.285 85 C C 0.878 175.809 174.990 -0.099 0.000 1.279 85 C CA -0.349 58.563 59.018 -0.177 0.000 1.698 85 C CB -1.674 25.913 27.740 -0.256 0.000 1.821 85 C HN 0.149 nan 8.230 nan 0.000 0.600 86 L N -0.047 121.121 121.223 -0.091 0.000 2.319 86 L HA 0.566 4.821 4.340 -0.141 0.000 0.267 86 L C -0.440 176.385 176.870 -0.075 0.000 1.011 86 L CA -0.645 54.158 54.840 -0.062 0.000 0.818 86 L CB 1.501 43.544 42.059 -0.027 0.000 1.316 86 L HN -0.040 nan 8.230 nan 0.000 0.432 87 L N 2.023 123.182 121.223 -0.105 0.000 2.282 87 L HA 0.459 4.714 4.340 -0.141 0.000 0.288 87 L C -0.301 176.460 176.870 -0.181 0.000 1.033 87 L CA -0.420 54.329 54.840 -0.153 0.000 0.807 87 L CB 1.256 43.174 42.059 -0.235 0.000 1.209 87 L HN 0.498 nan 8.230 nan 0.000 0.423 88 R N 5.439 125.829 120.500 -0.183 0.000 2.247 88 R HA 0.458 4.713 4.340 -0.141 0.000 0.329 88 R C -1.204 174.938 176.300 -0.263 0.000 1.014 88 R CA -0.468 55.476 56.100 -0.260 0.000 0.907 88 R CB 0.704 30.905 30.300 -0.166 0.000 1.146 88 R HN 0.501 nan 8.270 nan 0.000 0.499 89 L N 3.768 124.796 121.223 -0.324 0.000 2.262 89 L HA 0.392 4.647 4.340 -0.141 0.000 0.288 89 L C 0.121 176.864 176.870 -0.211 0.000 1.035 89 L CA -0.665 54.010 54.840 -0.275 0.000 0.820 89 L CB 1.072 42.920 42.059 -0.353 0.000 1.204 89 L HN 0.291 nan 8.230 nan 0.000 0.424 90 K N 3.335 123.653 120.400 -0.136 0.000 2.339 90 K HA 0.370 4.605 4.320 -0.141 0.000 0.286 90 K C -0.161 176.396 176.600 -0.071 0.000 1.050 90 K CA -0.356 55.879 56.287 -0.087 0.000 0.956 90 K CB 1.453 33.920 32.500 -0.055 0.000 0.990 90 K HN 0.487 nan 8.250 nan 0.000 0.475 91 V N -0.857 119.028 119.914 -0.048 0.000 3.093 91 V HA 0.238 4.273 4.120 -0.141 0.000 0.320 91 V C 0.707 176.804 176.094 0.005 0.000 1.093 91 V CA -0.772 61.493 62.300 -0.057 0.000 1.016 91 V CB 1.648 33.378 31.823 -0.155 0.000 1.096 91 V HN 0.823 nan 8.190 nan 0.000 0.452 92 D N -0.300 120.096 120.400 -0.006 0.000 2.352 92 D HA 0.069 4.625 4.640 -0.141 0.000 0.232 92 D C 0.373 176.711 176.300 0.064 0.000 1.055 92 D CA 0.282 54.295 54.000 0.020 0.000 0.891 92 D CB -0.191 40.611 40.800 0.003 0.000 0.897 92 D HN 0.668 nan 8.370 nan 0.000 0.529 93 T N -0.583 114.048 114.554 0.128 0.000 2.993 93 T HA 0.296 4.562 4.350 -0.141 0.000 0.312 93 T C -0.800 174.104 174.700 0.340 0.000 1.115 93 T CA -0.670 61.559 62.100 0.216 0.000 1.027 93 T CB 1.923 70.946 68.868 0.259 0.000 1.116 93 T HN -0.175 nan 8.240 nan 0.000 0.464 94 S N 3.032 118.843 115.700 0.184 0.000 2.523 94 S HA 0.227 4.612 4.470 -0.141 0.000 0.275 94 S C 0.588 175.109 174.600 -0.131 0.000 1.281 94 S CA -0.571 57.663 58.200 0.057 0.000 1.050 94 S CB 0.186 63.384 63.200 -0.004 0.000 0.937 94 S HN 0.621 nan 8.310 nan 0.000 0.492 95 N N 3.943 122.242 118.700 -0.669 0.000 2.374 95 N HA 0.020 4.675 4.740 -0.141 0.000 0.269 95 N C -1.855 173.328 175.510 -0.545 0.000 1.310 95 N CA -1.402 50.857 53.050 -1.319 0.000 0.877 95 N CB 0.882 38.323 38.487 -1.744 0.000 1.096 95 N HN 0.260 nan 8.380 nan 0.000 0.484 96 P HA -0.032 nan 4.420 nan 0.000 0.226 96 P C 0.006 177.218 177.300 -0.146 0.000 1.153 96 P CA 1.238 64.244 63.100 -0.157 0.000 0.777 96 P CB 0.272 31.935 31.700 -0.062 0.000 0.794 97 K N -0.813 119.465 120.400 -0.204 0.000 2.493 97 K HA 0.167 4.402 4.320 -0.141 0.000 0.207 97 K C -0.094 176.424 176.600 -0.136 0.000 1.033 97 K CA 0.018 56.227 56.287 -0.131 0.000 1.161 97 K CB -0.121 32.325 32.500 -0.091 0.000 0.873 97 K HN 0.042 nan 8.250 nan 0.000 0.491 98 T N 4.485 118.938 114.554 -0.170 0.000 2.784 98 T HA 0.087 4.353 4.350 -0.141 0.000 0.291 98 T C -1.739 172.965 174.700 0.007 0.000 0.942 98 T CA -0.901 61.143 62.100 -0.093 0.000 1.161 98 T CB 0.383 69.201 68.868 -0.083 0.000 0.885 98 T HN 0.190 nan 8.240 nan 0.000 0.534 99 P HA 0.339 nan 4.420 nan 0.000 0.281 99 P C -0.378 177.001 177.300 0.132 0.000 1.281 99 P CA -0.985 62.158 63.100 0.072 0.000 0.811 99 P CB 0.863 32.593 31.700 0.051 0.000 1.154 100 K N 0.623 121.056 120.400 0.055 0.000 2.447 100 K HA 0.120 4.356 4.320 -0.141 0.000 0.281 100 K C -0.645 175.999 176.600 0.073 0.000 1.031 100 K CA 0.083 56.373 56.287 0.006 0.000 1.019 100 K CB -0.408 32.078 32.500 -0.024 0.000 0.918 100 K HN 0.498 nan 8.250 nan 0.000 0.476 101 Y N 0.790 121.075 120.300 -0.025 0.000 2.609 101 Y HA 0.620 5.095 4.550 -0.126 0.000 0.342 101 Y C -1.328 174.552 175.900 -0.034 0.000 1.058 101 Y CA -1.284 56.819 58.100 0.004 0.000 1.055 101 Y CB 1.469 40.043 38.460 0.189 0.000 1.292 101 Y HN 0.359 nan 8.280 nan 0.000 0.476 102 K N 1.781 122.325 120.400 0.240 0.000 2.508 102 K HA 0.518 4.753 4.320 -0.141 0.000 0.260 102 K C -1.942 174.923 176.600 0.442 0.000 0.949 102 K CA -0.784 55.588 56.287 0.141 0.000 0.834 102 K CB 2.586 35.121 32.500 0.059 0.000 1.365 102 K HN 0.721 nan 8.250 nan 0.000 0.437 103 F N 2.231 122.295 119.950 0.190 0.000 2.420 103 F HA 0.464 4.903 4.527 -0.146 0.000 0.342 103 F C 0.269 176.112 175.800 0.072 0.000 1.113 103 F CA -1.135 56.945 58.000 0.133 0.000 1.059 103 F CB 1.708 40.743 39.000 0.060 0.000 1.128 103 F HN 0.124 nan 8.300 nan 0.000 0.475 104 V N 1.256 121.321 119.914 0.252 0.000 3.078 104 V HA 0.635 4.671 4.120 -0.141 0.000 0.311 104 V C -1.039 175.128 176.094 0.122 0.000 1.138 104 V CA -1.239 61.147 62.300 0.144 0.000 1.007 104 V CB 2.100 33.984 31.823 0.102 0.000 1.045 104 V HN 0.836 nan 8.190 nan 0.000 0.432 105 R N 2.196 122.766 120.500 0.116 0.000 2.337 105 R HA 0.727 4.982 4.340 -0.141 0.000 0.319 105 R C -0.859 175.568 176.300 0.211 0.000 0.954 105 R CA -0.627 55.576 56.100 0.172 0.000 0.840 105 R CB 1.219 31.558 30.300 0.065 0.000 1.164 105 R HN 0.908 nan 8.270 nan 0.000 0.472 106 I N 0.476 121.209 120.570 0.271 0.000 2.577 106 I HA 0.418 4.503 4.170 -0.141 0.000 0.300 106 I C -0.115 176.124 176.117 0.204 0.000 0.990 106 I CA -0.857 60.540 61.300 0.161 0.000 1.283 106 I CB 1.158 39.194 38.000 0.059 0.000 1.411 106 I HN 0.400 nan 8.210 nan 0.000 0.515 107 Q N 4.508 124.396 119.800 0.146 0.000 2.373 107 Q HA 0.379 4.634 4.340 -0.141 0.000 0.255 107 Q C -2.337 173.728 176.000 0.108 0.000 0.980 107 Q CA -1.531 54.361 55.803 0.148 0.000 0.882 107 Q CB 0.267 29.077 28.738 0.119 0.000 1.249 107 Q HN 0.468 nan 8.270 nan 0.000 0.438 108 P HA 0.126 nan 4.420 nan 0.000 0.267 108 P C 0.134 177.432 177.300 -0.004 0.000 1.209 108 P CA 0.809 63.900 63.100 -0.016 0.000 0.763 108 P CB 0.604 32.202 31.700 -0.170 0.000 0.816 109 G N 1.691 110.480 108.800 -0.018 0.000 2.184 109 G HA2 -0.176 3.700 3.960 -0.141 0.000 0.206 109 G HA3 -0.176 3.700 3.960 -0.141 0.000 0.206 109 G C 0.043 174.947 174.900 0.006 0.000 0.995 109 G CA -0.471 44.619 45.100 -0.018 0.000 0.651 109 G HN 0.534 nan 8.290 nan 0.000 0.511 110 Q N 0.718 120.541 119.800 0.040 0.000 2.212 110 Q HA 0.603 4.858 4.340 -0.141 0.000 0.238 110 Q C 0.416 176.464 176.000 0.080 0.000 0.955 110 Q CA 0.214 56.060 55.803 0.071 0.000 0.906 110 Q CB 1.330 30.124 28.738 0.094 0.000 1.215 110 Q HN 0.465 nan 8.270 nan 0.000 0.478 111 T N -1.290 113.314 114.554 0.082 0.000 2.918 111 T HA 0.788 5.054 4.350 -0.141 0.000 0.286 111 T C -0.575 174.214 174.700 0.150 0.000 1.026 111 T CA -0.696 61.394 62.100 -0.017 0.000 1.031 111 T CB 0.701 69.510 68.868 -0.098 0.000 1.046 111 T HN 0.526 nan 8.240 nan 0.000 0.479 112 F N -1.880 118.010 119.950 -0.102 0.000 2.719 112 F HA 0.715 5.157 4.527 -0.141 0.000 0.309 112 F C -0.979 174.667 175.800 -0.257 0.000 1.138 112 F CA -1.284 56.642 58.000 -0.122 0.000 0.943 112 F CB 0.851 39.774 39.000 -0.128 0.000 1.304 112 F HN 0.557 nan 8.300 nan 0.000 0.445 113 S N 1.288 116.830 115.700 -0.264 0.000 2.525 113 S HA 0.709 5.094 4.470 -0.141 0.000 0.278 113 S C -0.620 173.652 174.600 -0.547 0.000 1.234 113 S CA -0.712 57.150 58.200 -0.563 0.000 1.058 113 S CB 1.572 64.336 63.200 -0.727 0.000 0.983 113 S HN 0.552 nan 8.310 nan 0.000 0.495 114 V N 3.630 123.224 119.914 -0.533 0.000 2.459 114 V HA 0.412 4.448 4.120 -0.141 0.000 0.295 114 V C -0.489 175.497 176.094 -0.180 0.000 1.029 114 V CA -0.782 61.330 62.300 -0.313 0.000 0.874 114 V CB 1.442 32.918 31.823 -0.578 0.000 0.985 114 V HN 0.707 nan 8.190 nan 0.000 0.438 115 L N 5.018 126.346 121.223 0.175 0.000 2.287 115 L HA 0.729 4.984 4.340 -0.141 0.000 0.280 115 L C 0.623 177.582 176.870 0.149 0.000 1.055 115 L CA -0.044 54.913 54.840 0.196 0.000 0.863 115 L CB 0.483 42.722 42.059 0.300 0.000 1.245 115 L HN 0.787 nan 8.230 nan 0.000 0.432 116 A N 4.151 127.048 122.820 0.128 0.000 2.477 116 A HA 0.510 4.746 4.320 -0.141 0.000 0.246 116 A C -0.307 177.363 177.584 0.144 0.000 1.078 116 A CA -0.131 51.998 52.037 0.154 0.000 0.770 116 A CB -0.115 19.005 19.000 0.201 0.000 1.011 116 A HN 0.781 nan 8.150 nan 0.000 0.494 117 C N 0.955 120.339 119.300 0.140 0.000 2.698 117 C HA 0.525 4.900 4.460 -0.141 0.000 0.309 117 C C -0.833 174.262 174.990 0.175 0.000 1.186 117 C CA -0.585 58.517 59.018 0.140 0.000 1.474 117 C CB 1.092 28.892 27.740 0.100 0.000 2.020 117 C HN 0.825 nan 8.230 nan 0.000 0.474 118 Y N 3.571 123.900 120.300 0.049 0.000 2.402 118 Y HA 0.340 4.817 4.550 -0.122 0.000 0.332 118 Y C 0.461 176.382 175.900 0.035 0.000 0.960 118 Y CA -0.075 58.050 58.100 0.042 0.000 1.228 118 Y CB 0.167 38.651 38.460 0.040 0.000 1.120 118 Y HN 0.835 nan 8.280 nan 0.000 0.491 119 N N 4.651 123.135 118.700 -0.361 0.000 2.696 119 N HA -0.217 4.438 4.740 -0.141 0.000 0.256 119 N C 0.992 176.435 175.510 -0.112 0.000 1.031 119 N CA 1.525 54.401 53.050 -0.291 0.000 0.730 119 N CB -1.189 37.035 38.487 -0.439 0.000 0.894 119 N HN 1.271 nan 8.380 nan 0.000 0.544 120 G N -1.239 107.530 108.800 -0.051 0.000 2.498 120 G HA2 -0.344 3.531 3.960 -0.141 0.000 0.229 120 G HA3 -0.344 3.531 3.960 -0.141 0.000 0.229 120 G C 0.149 175.070 174.900 0.034 0.000 1.156 120 G CA 0.601 45.695 45.100 -0.009 0.000 0.680 120 G HN 1.013 nan 8.290 nan 0.000 0.512 121 S N 3.634 119.366 115.700 0.053 0.000 2.465 121 S HA 0.525 4.910 4.470 -0.141 0.000 0.280 121 S C -2.213 172.451 174.600 0.107 0.000 1.232 121 S CA -0.653 57.599 58.200 0.086 0.000 1.066 121 S CB 0.815 64.083 63.200 0.113 0.000 0.929 121 S HN 0.267 nan 8.310 nan 0.000 0.494 122 P HA 0.119 nan 4.420 nan 0.000 0.266 122 P C 0.143 177.508 177.300 0.108 0.000 1.215 122 P CA 0.005 63.167 63.100 0.104 0.000 0.763 122 P CB 1.147 32.904 31.700 0.094 0.000 0.806 123 S N 2.835 118.607 115.700 0.120 0.000 2.338 123 S HA 0.365 4.750 4.470 -0.141 0.000 0.197 123 S C 0.830 175.491 174.600 0.101 0.000 0.990 123 S CA 0.974 59.239 58.200 0.109 0.000 0.920 123 S CB -0.474 62.796 63.200 0.116 0.000 0.903 123 S HN 0.503 nan 8.310 nan 0.000 0.542 124 G N -0.168 108.704 108.800 0.120 0.000 2.818 124 G HA2 0.637 4.512 3.960 -0.141 0.000 0.286 124 G HA3 0.637 4.512 3.960 -0.141 0.000 0.286 124 G C -1.876 173.110 174.900 0.144 0.000 1.364 124 G CA -0.258 44.918 45.100 0.126 0.000 0.938 124 G HN 0.725 nan 8.290 nan 0.000 0.490 125 V N 0.362 120.360 119.914 0.139 0.000 2.686 125 V HA 0.823 4.858 4.120 -0.141 0.000 0.306 125 V C -1.643 174.517 176.094 0.110 0.000 1.065 125 V CA -0.808 61.545 62.300 0.087 0.000 0.894 125 V CB 1.255 33.140 31.823 0.103 0.000 1.004 125 V HN 1.138 nan 8.190 nan 0.000 0.424 126 Y N 3.050 123.341 120.300 -0.016 0.000 2.615 126 Y HA 0.839 5.304 4.550 -0.141 0.000 0.341 126 Y C -0.802 175.003 175.900 -0.159 0.000 1.089 126 Y CA -1.310 56.742 58.100 -0.079 0.000 1.049 126 Y CB 1.666 40.076 38.460 -0.083 0.000 1.296 126 Y HN 0.611 nan 8.280 nan 0.000 0.470 127 Q N 1.834 121.622 119.800 -0.019 0.000 2.256 127 Q HA 0.719 4.974 4.340 -0.141 0.000 0.257 127 Q C -0.973 174.928 176.000 -0.165 0.000 0.936 127 Q CA -0.312 55.367 55.803 -0.207 0.000 0.903 127 Q CB 1.442 30.026 28.738 -0.256 0.000 1.263 127 Q HN 1.042 nan 8.270 nan 0.000 0.440 128 C N 0.872 119.938 119.300 -0.390 0.000 3.291 128 C HA 1.034 5.410 4.460 -0.141 0.000 0.316 128 C C -0.935 173.678 174.990 -0.629 0.000 1.391 128 C CA -0.652 58.114 59.018 -0.420 0.000 1.394 128 C CB 0.957 28.532 27.740 -0.274 0.000 1.744 128 C HN 0.977 nan 8.230 nan 0.000 0.461 129 A N 1.757 124.304 122.820 -0.454 0.000 2.350 129 A HA 0.760 4.995 4.320 -0.141 0.000 0.324 129 A C -0.358 177.079 177.584 -0.244 0.000 1.118 129 A CA -0.474 51.357 52.037 -0.345 0.000 0.783 129 A CB 1.060 19.920 19.000 -0.232 0.000 1.236 129 A HN 1.520 nan 8.150 nan 0.000 0.457 130 M N 3.514 123.069 119.600 -0.075 0.000 2.364 130 M HA 0.151 4.546 4.480 -0.141 0.000 0.342 130 M C 0.466 176.729 176.300 -0.061 0.000 1.601 130 M CA 0.255 55.554 55.300 -0.001 0.000 1.156 130 M CB -0.256 32.369 32.600 0.042 0.000 1.912 130 M HN 0.612 nan 8.290 nan 0.000 0.460 131 R N 5.825 126.287 120.500 -0.063 0.000 2.698 131 R HA 0.061 4.316 4.340 -0.141 0.000 0.266 131 R C -1.747 174.491 176.300 -0.104 0.000 1.026 131 R CA -1.082 54.974 56.100 -0.073 0.000 1.102 131 R CB -0.477 29.796 30.300 -0.044 0.000 0.978 131 R HN 0.493 nan 8.270 nan 0.000 0.436 132 P HA -0.137 nan 4.420 nan 0.000 0.221 132 P C 0.422 177.574 177.300 -0.247 0.000 1.145 132 P CA 1.390 64.391 63.100 -0.164 0.000 0.795 132 P CB -0.030 31.619 31.700 -0.085 0.000 0.775 133 N N -1.804 116.842 118.700 -0.090 0.000 2.313 133 N HA -0.051 4.604 4.740 -0.141 0.000 0.207 133 N C -0.457 175.230 175.510 0.295 0.000 1.141 133 N CA -0.300 52.798 53.050 0.080 0.000 0.830 133 N CB -0.745 37.831 38.487 0.147 0.000 1.008 133 N HN 0.194 nan 8.380 nan 0.000 0.481 134 H N -0.486 118.719 119.070 0.223 0.000 2.819 134 H HA -0.137 4.333 4.556 -0.142 0.000 0.315 134 H C -0.305 175.261 175.328 0.396 0.000 1.242 134 H CA 1.218 57.456 56.048 0.316 0.000 1.157 134 H CB -2.263 27.740 29.762 0.401 0.000 1.451 134 H HN 0.679 nan 8.280 nan 0.000 0.430 135 T N -2.156 112.564 114.554 0.278 0.000 2.864 135 T HA 0.772 5.037 4.350 -0.141 0.000 0.289 135 T C -0.044 174.711 174.700 0.092 0.000 1.082 135 T CA -1.010 61.200 62.100 0.184 0.000 1.009 135 T CB 2.926 71.847 68.868 0.088 0.000 1.234 135 T HN 0.100 nan 8.240 nan 0.000 0.526 136 I N 0.961 121.588 120.570 0.094 0.000 2.499 136 I HA 0.390 4.476 4.170 -0.141 0.000 0.288 136 I C -0.095 176.036 176.117 0.023 0.000 1.048 136 I CA -0.662 60.665 61.300 0.044 0.000 1.062 136 I CB 2.272 40.302 38.000 0.050 0.000 1.238 136 I HN 0.638 nan 8.210 nan 0.000 0.426 137 K N 3.532 123.897 120.400 -0.058 0.000 2.219 137 K HA 0.782 5.018 4.320 -0.141 0.000 0.258 137 K C 0.304 176.859 176.600 -0.074 0.000 1.008 137 K CA -0.387 55.824 56.287 -0.127 0.000 0.928 137 K CB 0.768 33.190 32.500 -0.129 0.000 0.983 137 K HN 0.853 nan 8.250 nan 0.000 0.484 138 G N -0.284 108.442 108.800 -0.124 0.000 2.315 138 G HA2 0.184 4.059 3.960 -0.141 0.000 0.294 138 G HA3 0.184 4.059 3.960 -0.141 0.000 0.294 138 G C -0.932 174.034 174.900 0.109 0.000 1.300 138 G CA -0.414 44.717 45.100 0.052 0.000 0.843 138 G HN 0.595 nan 8.290 nan 0.000 0.527 139 S N -0.849 114.931 115.700 0.133 0.000 2.505 139 S HA 0.780 5.165 4.470 -0.141 0.000 0.273 139 S C 1.926 176.621 174.600 0.158 0.000 1.123 139 S CA 0.891 59.150 58.200 0.098 0.000 1.006 139 S CB 0.851 64.065 63.200 0.023 0.000 1.243 139 S HN 2.042 nan 8.310 nan 0.000 0.498 140 A N -0.020 122.855 122.820 0.092 0.000 1.855 140 A HA 0.175 4.410 4.320 -0.141 0.000 0.213 140 A C 2.078 179.696 177.584 0.057 0.000 1.195 140 A CA 1.270 53.361 52.037 0.091 0.000 0.610 140 A CB -1.127 17.919 19.000 0.077 0.000 0.837 140 A HN 0.685 nan 8.150 nan 0.000 0.444 141 L N 0.429 121.676 121.223 0.041 0.000 2.418 141 L HA 0.133 4.389 4.340 -0.141 0.000 0.218 141 L C 1.045 177.938 176.870 0.039 0.000 1.125 141 L CA 0.908 55.776 54.840 0.046 0.000 0.835 141 L CB -0.802 41.271 42.059 0.023 0.000 0.953 141 L HN 0.382 nan 8.230 nan 0.000 0.454 142 N N 0.719 119.425 118.700 0.010 0.000 2.654 142 N HA 0.069 4.724 4.740 -0.141 0.000 0.204 142 N C 0.019 175.552 175.510 0.038 0.000 1.446 142 N CA 0.653 53.707 53.050 0.007 0.000 0.895 142 N CB -0.272 38.171 38.487 -0.074 0.000 1.132 142 N HN 0.475 nan 8.380 nan 0.000 0.462 143 G N 0.258 109.043 108.800 -0.026 0.000 2.423 143 G HA2 -0.159 3.717 3.960 -0.141 0.000 0.234 143 G HA3 -0.159 3.717 3.960 -0.141 0.000 0.234 143 G C -0.443 174.297 174.900 -0.266 0.000 2.480 143 G CA -0.764 44.259 45.100 -0.128 0.000 0.953 143 G HN 0.141 nan 8.290 nan 0.000 0.575 144 S N -0.224 115.475 115.700 -0.001 0.000 2.562 144 S HA 0.408 4.793 4.470 -0.141 0.000 0.281 144 S C 1.508 176.231 174.600 0.206 0.000 1.333 144 S CA 0.050 58.319 58.200 0.114 0.000 1.052 144 S CB -0.039 63.259 63.200 0.163 0.000 0.884 144 S HN 0.972 nan 8.310 nan 0.000 0.506 145 C N 3.877 123.366 119.300 0.314 0.000 2.641 145 C HA 0.455 4.830 4.460 -0.141 0.000 0.412 145 C C 1.969 176.990 174.990 0.052 0.000 1.312 145 C CA 0.710 59.879 59.018 0.253 0.000 1.838 145 C CB -0.860 26.954 27.740 0.123 0.000 2.682 145 C HN 1.331 nan 8.230 nan 0.000 0.627 146 G N 2.298 111.068 108.800 -0.049 0.000 2.241 146 G HA2 -0.227 3.649 3.960 -0.141 0.000 0.244 146 G HA3 -0.227 3.649 3.960 -0.141 0.000 0.244 146 G C 0.273 175.166 174.900 -0.012 0.000 0.998 146 G CA 0.220 45.257 45.100 -0.106 0.000 0.621 146 G HN 0.820 nan 8.290 nan 0.000 0.519 147 S N 0.318 116.069 115.700 0.085 0.000 2.558 147 S HA 0.424 4.809 4.470 -0.141 0.000 0.288 147 S C 0.662 175.370 174.600 0.180 0.000 1.318 147 S CA 0.353 58.636 58.200 0.138 0.000 1.056 147 S CB 1.514 64.812 63.200 0.163 0.000 0.853 147 S HN 1.572 nan 8.310 nan 0.000 0.505 148 V N 0.639 120.689 119.914 0.226 0.000 2.581 148 V HA 0.952 4.987 4.120 -0.141 0.000 0.303 148 V C 0.440 176.824 176.094 0.484 0.000 1.041 148 V CA -0.871 61.609 62.300 0.300 0.000 0.907 148 V CB 1.333 33.311 31.823 0.257 0.000 0.994 148 V HN 0.823 nan 8.190 nan 0.000 0.442 149 G N 3.459 112.553 108.800 0.489 0.000 2.388 149 G HA2 0.819 4.694 3.960 -0.141 0.000 0.330 149 G HA3 0.819 4.694 3.960 -0.141 0.000 0.330 149 G C -1.152 173.986 174.900 0.398 0.000 1.142 149 G CA -0.623 44.732 45.100 0.426 0.000 0.908 149 G HN 1.412 nan 8.290 nan 0.000 0.473 150 F N -0.489 119.581 119.950 0.201 0.000 2.713 150 F HA 0.624 5.066 4.527 -0.141 0.000 0.311 150 F C -0.992 174.823 175.800 0.024 0.000 1.141 150 F CA -1.553 56.454 58.000 0.012 0.000 0.939 150 F CB 1.332 40.225 39.000 -0.179 0.000 1.325 150 F HN 0.353 nan 8.300 nan 0.000 0.453 151 N N 0.744 119.436 118.700 -0.014 0.000 2.380 151 N HA 0.687 5.342 4.740 -0.141 0.000 0.290 151 N C -1.769 173.425 175.510 -0.526 0.000 1.236 151 N CA -0.614 52.238 53.050 -0.329 0.000 0.780 151 N CB 2.988 41.380 38.487 -0.158 0.000 1.438 151 N HN 0.629 nan 8.380 nan 0.000 0.491 152 I N 0.980 120.842 120.570 -1.180 0.000 2.439 152 I HA 0.208 4.293 4.170 -0.141 0.000 0.285 152 I C -1.089 174.743 176.117 -0.476 0.000 1.021 152 I CA -0.557 60.330 61.300 -0.689 0.000 1.091 152 I CB 1.727 39.414 38.000 -0.520 0.000 1.242 152 I HN 0.202 nan 8.210 nan 0.000 0.439 153 D N 7.869 128.110 120.400 -0.264 0.000 2.464 153 D HA 0.336 4.891 4.640 -0.141 0.000 0.243 153 D C -0.161 176.067 176.300 -0.119 0.000 1.104 153 D CA -0.216 53.620 54.000 -0.274 0.000 0.883 153 D CB 1.064 41.777 40.800 -0.144 0.000 1.050 153 D HN 0.457 nan 8.370 nan 0.000 0.524 154 Y N 0.959 121.270 120.300 0.019 0.000 2.865 154 Y HA -0.453 4.012 4.550 -0.142 0.000 0.468 154 Y C 1.944 177.842 175.900 -0.004 0.000 1.176 154 Y CA 1.391 59.502 58.100 0.019 0.000 2.599 154 Y CB -1.249 37.222 38.460 0.018 0.000 1.207 154 Y HN 0.385 nan 8.280 nan 0.000 0.627 155 D N 0.142 120.672 120.400 0.217 0.000 2.219 155 D HA -0.038 4.517 4.640 -0.141 0.000 0.205 155 D C 0.737 177.064 176.300 0.045 0.000 0.970 155 D CA 1.276 55.331 54.000 0.090 0.000 0.851 155 D CB -0.771 40.062 40.800 0.056 0.000 0.943 155 D HN 0.354 nan 8.370 nan 0.000 0.488 156 C N 1.182 120.513 119.300 0.052 0.000 2.350 156 C HA 0.511 4.887 4.460 -0.141 0.000 0.348 156 C C -0.064 174.885 174.990 -0.068 0.000 1.260 156 C CA -0.646 58.373 59.018 0.001 0.000 1.966 156 C CB 0.473 28.221 27.740 0.014 0.000 2.380 156 C HN 0.077 nan 8.230 nan 0.000 0.535 157 V N 6.524 126.376 119.914 -0.103 0.000 2.350 157 V HA 0.306 4.341 4.120 -0.141 0.000 0.276 157 V C 0.303 176.230 176.094 -0.279 0.000 1.028 157 V CA 0.066 62.198 62.300 -0.280 0.000 0.860 157 V CB 1.462 32.991 31.823 -0.490 0.000 0.990 157 V HN 0.970 nan 8.190 nan 0.000 0.453 158 S N 6.040 121.605 115.700 -0.225 0.000 2.415 158 S HA 0.528 4.914 4.470 -0.141 0.000 0.313 158 S C -0.313 174.255 174.600 -0.054 0.000 1.067 158 S CA -0.335 57.824 58.200 -0.069 0.000 1.099 158 S CB -0.212 62.967 63.200 -0.035 0.000 0.991 158 S HN 0.444 nan 8.310 nan 0.000 0.491 159 F N 1.520 121.604 119.950 0.223 0.000 2.429 159 F HA 0.250 4.708 4.527 -0.116 0.000 0.348 159 F C 1.587 177.421 175.800 0.056 0.000 1.109 159 F CA -0.724 57.371 58.000 0.159 0.000 1.232 159 F CB 0.545 39.613 39.000 0.114 0.000 1.157 159 F HN 0.707 nan 8.300 nan 0.000 0.564 160 C N 0.710 120.103 119.300 0.155 0.000 4.304 160 C HA 0.417 4.792 4.460 -0.141 0.000 0.455 160 C C -0.606 174.393 174.990 0.015 0.000 1.625 160 C CA -0.678 58.352 59.018 0.020 0.000 2.132 160 C CB -0.913 26.766 27.740 -0.102 0.000 3.225 160 C HN 0.740 nan 8.230 nan 0.000 0.669 161 Y N 1.235 121.432 120.300 -0.171 0.000 2.519 161 Y HA 0.696 5.166 4.550 -0.132 0.000 0.336 161 Y C -1.179 174.711 175.900 -0.017 0.000 1.089 161 Y CA -0.947 57.071 58.100 -0.137 0.000 1.025 161 Y CB 1.583 39.783 38.460 -0.433 0.000 1.318 161 Y HN 0.327 nan 8.280 nan 0.000 0.452 162 M N 5.762 124.982 119.600 -0.634 0.000 2.267 162 M HA 0.331 4.726 4.480 -0.141 0.000 0.289 162 M C -1.810 174.133 176.300 -0.595 0.000 1.043 162 M CA -0.796 54.238 55.300 -0.443 0.000 0.928 162 M CB 1.187 33.630 32.600 -0.262 0.000 1.613 162 M HN 0.975 nan 8.290 nan 0.000 0.450 163 H N 3.156 122.015 119.070 -0.352 0.000 2.848 163 H HA 0.202 4.670 4.556 -0.146 0.000 0.341 163 H C -0.293 175.011 175.328 -0.039 0.000 1.060 163 H CA 1.382 57.381 56.048 -0.081 0.000 1.444 163 H CB 0.567 30.399 29.762 0.116 0.000 1.446 163 H HN 0.705 nan 8.280 nan 0.000 0.583 164 H N 3.052 121.778 119.070 -0.573 0.000 2.312 164 H HA 0.174 4.657 4.556 -0.121 0.000 0.215 164 H C -0.128 175.086 175.328 -0.190 0.000 0.870 164 H CA 0.022 55.935 56.048 -0.224 0.000 0.982 164 H CB 0.750 30.477 29.762 -0.059 0.000 1.330 164 H HN 0.436 nan 8.280 nan 0.000 0.399 165 M N 1.276 120.810 119.600 -0.109 0.000 2.457 165 M HA 0.256 4.651 4.480 -0.141 0.000 0.300 165 M C -0.566 175.852 176.300 0.197 0.000 1.141 165 M CA -0.501 54.824 55.300 0.041 0.000 0.901 165 M CB 2.730 35.408 32.600 0.130 0.000 1.687 165 M HN 0.121 nan 8.290 nan 0.000 0.449 166 E N 2.828 123.181 120.200 0.255 0.000 2.146 166 E HA 0.493 4.758 4.350 -0.141 0.000 0.282 166 E C -1.178 175.501 176.600 0.131 0.000 0.989 166 E CA -0.620 55.995 56.400 0.358 0.000 0.799 166 E CB 0.999 30.921 29.700 0.371 0.000 1.088 166 E HN 0.411 nan 8.360 nan 0.000 0.397 167 L N 6.337 127.588 121.223 0.046 0.000 2.421 167 L HA 0.257 4.512 4.340 -0.141 0.000 0.263 167 L C -1.186 175.675 176.870 -0.015 0.000 1.122 167 L CA -2.271 52.556 54.840 -0.022 0.000 0.804 167 L CB 0.000 42.001 42.059 -0.098 0.000 1.150 167 L HN 0.609 nan 8.230 nan 0.000 0.457 168 P HA -0.195 nan 4.420 nan 0.000 0.213 168 P C 1.386 178.675 177.300 -0.019 0.000 1.176 168 P CA 2.207 65.304 63.100 -0.004 0.000 0.919 168 P CB -0.311 31.390 31.700 0.003 0.000 0.791 169 T N -3.877 110.660 114.554 -0.028 0.000 2.848 169 T HA -0.070 4.196 4.350 -0.141 0.000 0.269 169 T C 1.684 176.345 174.700 -0.065 0.000 1.081 169 T CA 1.785 63.862 62.100 -0.039 0.000 1.125 169 T CB -1.256 67.591 68.868 -0.035 0.000 0.848 169 T HN 0.434 nan 8.240 nan 0.000 0.503 170 G N 0.236 108.980 108.800 -0.093 0.000 2.192 170 G HA2 -0.129 3.746 3.960 -0.141 0.000 0.193 170 G HA3 -0.129 3.746 3.960 -0.141 0.000 0.193 170 G C 0.167 174.867 174.900 -0.332 0.000 0.999 170 G CA -0.004 45.009 45.100 -0.144 0.000 0.659 170 G HN 1.308 nan 8.290 nan 0.000 0.503 171 V N -1.379 118.358 119.914 -0.294 0.000 3.170 171 V HA 0.870 4.905 4.120 -0.141 0.000 0.309 171 V C 0.243 176.090 176.094 -0.412 0.000 1.071 171 V CA -1.061 61.014 62.300 -0.374 0.000 1.063 171 V CB 1.298 33.022 31.823 -0.166 0.000 1.123 171 V HN 0.315 nan 8.190 nan 0.000 0.464 172 H N 0.747 119.872 119.070 0.092 0.000 2.572 172 H HA 0.829 5.304 4.556 -0.136 0.000 0.359 172 H C -0.122 175.347 175.328 0.235 0.000 1.134 172 H CA 0.057 56.257 56.048 0.253 0.000 1.187 172 H CB 1.855 31.850 29.762 0.389 0.000 1.597 172 H HN 1.113 nan 8.280 nan 0.000 0.524 173 A N 1.552 124.583 122.820 0.352 0.000 2.340 173 A HA 0.817 5.052 4.320 -0.141 0.000 0.331 173 A C 0.221 178.122 177.584 0.528 0.000 1.140 173 A CA -0.053 52.194 52.037 0.350 0.000 0.801 173 A CB 1.614 20.612 19.000 -0.003 0.000 1.234 173 A HN 0.805 nan 8.150 nan 0.000 0.469 174 G N -0.624 108.497 108.800 0.535 0.000 2.827 174 G HA2 0.730 4.605 3.960 -0.141 0.000 0.296 174 G HA3 0.730 4.605 3.960 -0.141 0.000 0.296 174 G C -0.444 174.291 174.900 -0.275 0.000 1.362 174 G CA 0.209 45.272 45.100 -0.061 0.000 0.809 174 G HN 1.347 nan 8.290 nan 0.000 0.522 175 T N -1.752 112.444 114.554 -0.596 0.000 2.910 175 T HA 0.631 4.896 4.350 -0.141 0.000 0.287 175 T C -0.620 173.944 174.700 -0.226 0.000 1.050 175 T CA -0.480 61.290 62.100 -0.551 0.000 1.011 175 T CB 1.757 70.112 68.868 -0.855 0.000 1.195 175 T HN 0.681 nan 8.240 nan 0.000 0.540 176 D N 0.438 120.657 120.400 -0.302 0.000 2.358 176 D HA 0.120 4.675 4.640 -0.141 0.000 0.244 176 D C 0.916 177.006 176.300 -0.350 0.000 1.163 176 D CA -1.025 52.853 54.000 -0.204 0.000 0.945 176 D CB 0.298 40.964 40.800 -0.224 0.000 1.152 176 D HN 0.266 nan 8.370 nan 0.000 0.451 177 L N 0.237 121.154 121.223 -0.510 0.000 2.762 177 L HA 0.020 4.275 4.340 -0.141 0.000 0.250 177 L C 1.345 177.758 176.870 -0.762 0.000 1.160 177 L CA 1.090 55.388 54.840 -0.904 0.000 0.951 177 L CB -1.506 39.495 42.059 -1.764 0.000 1.148 177 L HN 0.646 nan 8.230 nan 0.000 0.424 178 E N -0.726 119.243 120.200 -0.386 0.000 2.372 178 E HA 0.142 4.408 4.350 -0.141 0.000 0.201 178 E C 1.368 177.867 176.600 -0.168 0.000 0.938 178 E CA 0.691 56.980 56.400 -0.184 0.000 0.944 178 E CB 0.566 30.200 29.700 -0.110 0.000 0.937 178 E HN 0.402 nan 8.360 nan 0.000 0.495 179 G N 1.334 109.988 108.800 -0.244 0.000 2.205 179 G HA2 -0.182 3.693 3.960 -0.141 0.000 0.180 179 G HA3 -0.182 3.693 3.960 -0.141 0.000 0.180 179 G C -0.182 174.538 174.900 -0.300 0.000 1.004 179 G CA -0.255 44.693 45.100 -0.253 0.000 0.670 179 G HN 0.043 nan 8.290 nan 0.000 0.496 180 K N 0.659 120.884 120.400 -0.292 0.000 2.253 180 K HA 0.552 4.787 4.320 -0.141 0.000 0.277 180 K C 0.034 176.437 176.600 -0.328 0.000 1.053 180 K CA -0.750 55.390 56.287 -0.246 0.000 0.892 180 K CB 0.826 33.206 32.500 -0.199 0.000 1.102 180 K HN 0.103 nan 8.250 nan 0.000 0.469 181 F N 1.954 121.746 119.950 -0.262 0.000 2.626 181 F HA -0.087 4.361 4.527 -0.133 0.000 0.354 181 F C 0.549 176.221 175.800 -0.212 0.000 1.168 181 F CA 0.485 58.376 58.000 -0.180 0.000 1.368 181 F CB 0.284 39.249 39.000 -0.059 0.000 1.092 181 F HN 0.397 nan 8.300 nan 0.000 0.612 182 Y N 1.420 121.901 120.300 0.302 0.000 2.304 182 Y HA 0.470 4.933 4.550 -0.145 0.000 0.328 182 Y C 0.831 176.838 175.900 0.178 0.000 1.123 182 Y CA 0.094 58.330 58.100 0.226 0.000 1.218 182 Y CB 0.731 39.410 38.460 0.365 0.000 1.207 182 Y HN 0.873 nan 8.280 nan 0.000 0.495 183 G N 3.426 112.084 108.800 -0.237 0.000 2.750 183 G HA2 -0.202 3.673 3.960 -0.141 0.000 0.228 183 G HA3 -0.202 3.673 3.960 -0.141 0.000 0.228 183 G C -2.459 172.098 174.900 -0.571 0.000 1.367 183 G CA -0.760 43.992 45.100 -0.581 0.000 0.871 183 G HN 0.560 nan 8.290 nan 0.000 0.560 184 P HA 0.376 nan 4.420 nan 0.000 0.236 184 P C -0.383 176.550 177.300 -0.612 0.000 1.709 184 P CA -0.073 62.669 63.100 -0.597 0.000 0.942 184 P CB -0.454 30.970 31.700 -0.460 0.000 1.615 185 F N 0.696 120.505 119.950 -0.235 0.000 2.397 185 F HA 0.422 4.864 4.527 -0.142 0.000 0.331 185 F C 0.975 176.201 175.800 -0.956 0.000 1.090 185 F CA -1.392 56.319 58.000 -0.482 0.000 1.065 185 F CB 1.214 39.968 39.000 -0.410 0.000 1.184 185 F HN -0.217 nan 8.300 nan 0.000 0.499 186 V N -1.247 118.304 119.914 -0.605 0.000 2.789 186 V HA 0.471 4.506 4.120 -0.141 0.000 0.311 186 V C -0.797 175.106 176.094 -0.318 0.000 1.073 186 V CA -1.166 60.826 62.300 -0.513 0.000 0.921 186 V CB 1.869 33.596 31.823 -0.160 0.000 1.009 186 V HN 0.710 nan 8.190 nan 0.000 0.426 187 D N 2.806 123.216 120.400 0.018 0.000 2.801 187 D HA 0.190 4.745 4.640 -0.141 0.000 0.232 187 D C 0.297 176.747 176.300 0.250 0.000 1.128 187 D CA -0.200 53.971 54.000 0.284 0.000 1.003 187 D CB -0.275 40.844 40.800 0.531 0.000 1.110 187 D HN 0.851 nan 8.370 nan 0.000 0.477 188 R N -0.839 119.734 120.500 0.121 0.000 2.651 188 R HA 0.428 4.684 4.340 -0.141 0.000 0.278 188 R C -0.770 175.552 176.300 0.037 0.000 1.010 188 R CA -1.092 55.066 56.100 0.096 0.000 0.896 188 R CB 0.836 31.192 30.300 0.094 0.000 1.211 188 R HN -0.176 nan 8.270 nan 0.000 0.456 189 Q N 2.041 121.852 119.800 0.019 0.000 2.337 189 Q HA 0.180 4.435 4.340 -0.141 0.000 0.255 189 Q C -0.994 175.012 176.000 0.010 0.000 1.205 189 Q CA 0.876 56.682 55.803 0.005 0.000 0.902 189 Q CB 0.312 29.047 28.738 -0.005 0.000 1.433 189 Q HN 0.761 nan 8.270 nan 0.000 0.471 190 T N 1.100 115.661 114.554 0.013 0.000 2.711 190 T HA 0.778 5.043 4.350 -0.141 0.000 0.302 190 T C -1.523 173.189 174.700 0.020 0.000 1.373 190 T CA -0.119 61.990 62.100 0.015 0.000 1.000 190 T CB 0.649 69.526 68.868 0.015 0.000 1.483 190 T HN 0.517 nan 8.240 nan 0.000 0.499 191 A N 1.846 124.680 122.820 0.022 0.000 2.425 191 A HA 0.626 4.861 4.320 -0.141 0.000 0.249 191 A C -0.344 177.268 177.584 0.046 0.000 1.084 191 A CA -0.110 51.944 52.037 0.030 0.000 0.781 191 A CB 0.220 19.234 19.000 0.024 0.000 1.019 191 A HN 0.596 nan 8.150 nan 0.000 0.490 192 Q N 1.167 121.010 119.800 0.071 0.000 2.337 192 Q HA 0.419 4.674 4.340 -0.141 0.000 0.264 192 Q C -0.674 175.426 176.000 0.166 0.000 1.007 192 Q CA -0.368 55.518 55.803 0.137 0.000 0.727 192 Q CB 1.785 30.644 28.738 0.202 0.000 1.256 192 Q HN 0.867 nan 8.270 nan 0.000 0.467 193 A N 2.131 125.021 122.820 0.116 0.000 2.473 193 A HA 0.501 4.736 4.320 -0.141 0.000 0.282 193 A C 0.223 177.893 177.584 0.145 0.000 1.163 193 A CA 0.133 52.227 52.037 0.095 0.000 0.827 193 A CB -0.049 18.974 19.000 0.039 0.000 1.098 193 A HN 0.668 nan 8.150 nan 0.000 0.515 194 A N 2.983 125.920 122.820 0.194 0.000 2.303 194 A HA 0.705 4.940 4.320 -0.141 0.000 0.317 194 A C 0.845 178.516 177.584 0.144 0.000 1.149 194 A CA 0.072 52.266 52.037 0.262 0.000 0.822 194 A CB 0.477 19.651 19.000 0.290 0.000 1.131 194 A HN 1.504 nan 8.150 nan 0.000 0.493 195 G N 0.040 108.925 108.800 0.142 0.000 2.569 195 G HA2 0.416 4.291 3.960 -0.141 0.000 0.249 195 G HA3 0.416 4.291 3.960 -0.141 0.000 0.249 195 G C 0.471 175.419 174.900 0.080 0.000 1.216 195 G CA 0.457 45.613 45.100 0.094 0.000 0.845 195 G HN 0.994 nan 8.290 nan 0.000 0.568 196 T N -0.385 114.200 114.554 0.051 0.000 2.908 196 T HA 0.015 4.280 4.350 -0.141 0.000 0.301 196 T C 0.117 174.831 174.700 0.024 0.000 1.019 196 T CA -0.040 62.079 62.100 0.033 0.000 1.152 196 T CB 0.363 69.245 68.868 0.023 0.000 0.966 196 T HN 0.425 nan 8.240 nan 0.000 0.540 197 D N 4.375 124.781 120.400 0.010 0.000 2.483 197 D HA 0.193 4.749 4.640 -0.141 0.000 0.220 197 D C 0.720 176.996 176.300 -0.040 0.000 1.173 197 D CA -0.286 53.706 54.000 -0.014 0.000 0.964 197 D CB 0.063 40.851 40.800 -0.019 0.000 1.046 197 D HN 0.711 nan 8.370 nan 0.000 0.517 198 T N 0.305 114.832 114.554 -0.045 0.000 2.788 198 T HA 0.300 4.565 4.350 -0.141 0.000 0.287 198 T C 0.577 175.189 174.700 -0.146 0.000 1.007 198 T CA -0.667 61.393 62.100 -0.067 0.000 1.005 198 T CB 0.906 69.756 68.868 -0.030 0.000 1.012 198 T HN 0.154 nan 8.240 nan 0.000 0.530 199 T N 1.856 116.254 114.554 -0.261 0.000 2.817 199 T HA 0.360 4.625 4.350 -0.141 0.000 0.293 199 T C 0.506 174.984 174.700 -0.370 0.000 0.964 199 T CA -0.497 61.324 62.100 -0.464 0.000 1.085 199 T CB -0.021 68.225 68.868 -1.037 0.000 0.921 199 T HN 0.511 nan 8.240 nan 0.000 0.502 200 I N 4.124 124.539 120.570 -0.258 0.000 2.460 200 I HA 0.014 4.099 4.170 -0.141 0.000 0.297 200 I C 1.781 177.841 176.117 -0.095 0.000 1.139 200 I CA -0.215 60.997 61.300 -0.146 0.000 1.340 200 I CB -0.255 37.677 38.000 -0.114 0.000 1.444 200 I HN 0.727 nan 8.210 nan 0.000 0.557 201 T N 4.882 119.432 114.554 -0.007 0.000 2.635 201 T HA -0.242 4.024 4.350 -0.141 0.000 0.267 201 T C 1.855 176.594 174.700 0.065 0.000 1.040 201 T CA 1.428 63.633 62.100 0.175 0.000 1.156 201 T CB -0.156 68.880 68.868 0.280 0.000 0.863 201 T HN 0.551 nan 8.240 nan 0.000 0.430 202 L N 1.903 123.061 121.223 -0.108 0.000 2.043 202 L HA -0.153 4.103 4.340 -0.141 0.000 0.212 202 L C 1.889 178.772 176.870 0.022 0.000 1.075 202 L CA 1.841 56.607 54.840 -0.124 0.000 0.752 202 L CB -0.819 41.046 42.059 -0.323 0.000 0.891 202 L HN 0.117 nan 8.230 nan 0.000 0.432 203 N N -0.987 117.728 118.700 0.025 0.000 2.216 203 N HA -0.091 4.564 4.740 -0.141 0.000 0.183 203 N C 1.878 177.484 175.510 0.160 0.000 1.017 203 N CA 1.472 54.577 53.050 0.093 0.000 0.861 203 N CB -0.443 38.068 38.487 0.039 0.000 0.986 203 N HN 0.264 nan 8.380 nan 0.000 0.428 204 V N 1.486 121.478 119.914 0.131 0.000 2.343 204 V HA -0.170 3.866 4.120 -0.141 0.000 0.247 204 V C 2.319 178.545 176.094 0.220 0.000 1.051 204 V CA 1.216 63.635 62.300 0.199 0.000 1.036 204 V CB -0.495 31.473 31.823 0.242 0.000 0.654 204 V HN 0.242 nan 8.190 nan 0.000 0.451 205 L N -0.103 121.215 121.223 0.157 0.000 2.017 205 L HA -0.162 4.094 4.340 -0.141 0.000 0.208 205 L C 2.765 179.766 176.870 0.217 0.000 1.073 205 L CA 1.609 56.514 54.840 0.109 0.000 0.745 205 L CB -0.835 41.283 42.059 0.098 0.000 0.894 205 L HN 0.362 nan 8.230 nan 0.000 0.432 206 A N -0.601 122.380 122.820 0.269 0.000 1.917 206 A HA -0.301 3.935 4.320 -0.141 0.000 0.219 206 A C 2.011 179.742 177.584 0.245 0.000 1.182 206 A CA 1.910 54.122 52.037 0.291 0.000 0.633 206 A CB -1.199 17.933 19.000 0.220 0.000 0.819 206 A HN 0.656 nan 8.150 nan 0.000 0.448 207 W N 0.343 121.652 121.300 0.014 0.000 2.425 207 W HA -0.046 4.530 4.660 -0.141 0.000 0.277 207 W C 1.646 178.079 176.519 -0.144 0.000 1.231 207 W CA 1.478 58.751 57.345 -0.120 0.000 1.248 207 W CB -0.146 29.231 29.460 -0.139 0.000 1.117 207 W HN 0.258 nan 8.180 nan 0.000 0.568 208 L N -0.961 120.177 121.223 -0.142 0.000 2.179 208 L HA -0.193 4.062 4.340 -0.141 0.000 0.208 208 L C 2.102 178.835 176.870 -0.228 0.000 1.096 208 L CA 0.861 55.488 54.840 -0.355 0.000 0.779 208 L CB -0.888 40.972 42.059 -0.331 0.000 0.922 208 L HN -0.053 nan 8.230 nan 0.000 0.443 209 Y N 0.039 120.286 120.300 -0.088 0.000 2.242 209 Y HA -0.194 4.271 4.550 -0.142 0.000 0.291 209 Y C 2.657 178.480 175.900 -0.127 0.000 1.137 209 Y CA 1.079 59.134 58.100 -0.075 0.000 1.181 209 Y CB -0.678 37.756 38.460 -0.044 0.000 0.989 209 Y HN 0.117 nan 8.280 nan 0.000 0.527 210 A N 0.075 122.872 122.820 -0.037 0.000 1.908 210 A HA -0.207 4.028 4.320 -0.141 0.000 0.218 210 A C 2.459 179.905 177.584 -0.230 0.000 1.181 210 A CA 2.029 53.971 52.037 -0.160 0.000 0.627 210 A CB -1.243 17.595 19.000 -0.271 0.000 0.818 210 A HN 0.415 nan 8.150 nan 0.000 0.445 211 A N -0.642 121.970 122.820 -0.346 0.000 1.877 211 A HA 0.019 4.255 4.320 -0.141 0.000 0.216 211 A C 2.245 179.754 177.584 -0.125 0.000 1.186 211 A CA 1.734 53.603 52.037 -0.279 0.000 0.620 211 A CB -1.025 17.779 19.000 -0.326 0.000 0.822 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 V N 0.417 120.275 119.914 -0.093 0.000 2.252 212 V HA -0.330 3.705 4.120 -0.141 0.000 0.249 212 V C 2.444 178.490 176.094 -0.080 0.000 1.056 212 V CA 2.280 64.508 62.300 -0.121 0.000 1.022 212 V CB -0.776 30.987 31.823 -0.100 0.000 0.641 212 V HN 0.592 nan 8.190 nan 0.000 0.445 213 I N 0.510 121.052 120.570 -0.047 0.000 2.185 213 I HA -0.293 3.792 4.170 -0.141 0.000 0.246 213 I C 1.884 177.973 176.117 -0.047 0.000 1.088 213 I CA 1.696 62.973 61.300 -0.038 0.000 1.347 213 I CB -0.474 37.508 38.000 -0.029 0.000 1.041 213 I HN 0.413 nan 8.210 nan 0.000 0.415 214 N N 0.961 119.625 118.700 -0.060 0.000 2.434 214 N HA 0.022 4.677 4.740 -0.141 0.000 0.196 214 N C 1.162 176.651 175.510 -0.035 0.000 1.183 214 N CA 0.968 53.991 53.050 -0.044 0.000 0.849 214 N CB 0.578 39.038 38.487 -0.046 0.000 0.992 214 N HN 0.539 nan 8.380 nan 0.000 0.460 215 G N 1.395 110.165 108.800 -0.050 0.000 2.147 215 G HA2 -0.235 3.640 3.960 -0.141 0.000 0.244 215 G HA3 -0.235 3.640 3.960 -0.141 0.000 0.244 215 G C -0.379 174.496 174.900 -0.042 0.000 1.005 215 G CA -0.018 45.054 45.100 -0.047 0.000 0.713 215 G HN 0.342 nan 8.290 nan 0.000 0.515 216 D N 0.411 120.775 120.400 -0.059 0.000 2.477 216 D HA 0.500 5.056 4.640 -0.141 0.000 0.239 216 D C 1.163 177.323 176.300 -0.232 0.000 1.102 216 D CA -0.678 53.310 54.000 -0.020 0.000 0.901 216 D CB 0.046 40.876 40.800 0.050 0.000 1.026 216 D HN 0.555 nan 8.370 nan 0.000 0.515 217 R N 3.477 123.770 120.500 -0.344 0.000 2.711 217 R HA 0.175 4.430 4.340 -0.141 0.000 0.350 217 R C 0.596 176.522 176.300 -0.622 0.000 1.146 217 R CA -0.672 54.963 56.100 -0.776 0.000 1.190 217 R CB -0.516 29.474 30.300 -0.517 0.000 1.312 217 R HN 0.363 nan 8.270 nan 0.000 0.635 218 W N 0.428 121.489 121.300 -0.399 0.000 2.905 218 W HA 0.082 4.657 4.660 -0.142 0.000 0.251 218 W C -0.021 176.419 176.519 -0.131 0.000 1.305 218 W CA -0.217 57.016 57.345 -0.186 0.000 1.465 218 W CB -0.362 29.075 29.460 -0.037 0.000 1.122 218 W HN 0.187 nan 8.180 nan 0.000 0.659 219 F N 0.344 119.892 119.950 -0.670 0.000 2.695 219 F HA 0.466 4.908 4.527 -0.141 0.000 0.303 219 F C 0.678 176.285 175.800 -0.323 0.000 1.091 219 F CA -1.056 56.560 58.000 -0.640 0.000 1.300 219 F CB -1.217 37.105 39.000 -1.130 0.000 1.071 219 F HN -0.364 nan 8.300 nan 0.000 0.578 220 L N 2.697 123.604 121.223 -0.526 0.000 2.439 220 L HA 0.218 4.473 4.340 -0.141 0.000 0.269 220 L C -0.298 176.448 176.870 -0.207 0.000 1.179 220 L CA -0.312 54.329 54.840 -0.332 0.000 0.828 220 L CB 0.675 42.497 42.059 -0.396 0.000 1.106 220 L HN 0.405 nan 8.230 nan 0.000 0.467 221 N N 0.551 119.132 118.700 -0.199 0.000 3.102 221 N HA 0.409 5.064 4.740 -0.141 0.000 0.299 221 N C -0.430 174.866 175.510 -0.357 0.000 1.482 221 N CA -0.995 51.850 53.050 -0.341 0.000 0.785 221 N CB 0.817 39.039 38.487 -0.441 0.000 1.680 221 N HN 0.198 nan 8.380 nan 0.000 0.594 222 R N -1.154 119.006 120.500 -0.567 0.000 2.362 222 R HA 0.396 4.652 4.340 -0.141 0.000 0.227 222 R C -0.491 175.689 176.300 -0.201 0.000 0.905 222 R CA -0.136 55.762 56.100 -0.336 0.000 1.067 222 R CB -0.379 29.750 30.300 -0.285 0.000 1.078 222 R HN 0.328 nan 8.270 nan 0.000 0.516 223 F N -0.290 119.658 119.950 -0.003 0.000 2.406 223 F HA 0.360 4.802 4.527 -0.142 0.000 0.327 223 F C 1.225 177.029 175.800 0.006 0.000 1.153 223 F CA -0.660 57.343 58.000 0.006 0.000 1.218 223 F CB 0.479 39.487 39.000 0.014 0.000 1.215 223 F HN -0.241 nan 8.300 nan 0.000 0.570 224 T N -0.434 114.256 114.554 0.225 0.000 2.907 224 T HA 0.677 4.942 4.350 -0.141 0.000 0.290 224 T C -0.802 173.964 174.700 0.110 0.000 1.066 224 T CA -0.285 61.889 62.100 0.124 0.000 1.012 224 T CB 1.763 70.683 68.868 0.086 0.000 1.184 224 T HN 0.801 nan 8.240 nan 0.000 0.522 225 T N 0.495 115.101 114.554 0.087 0.000 2.769 225 T HA 0.657 4.922 4.350 -0.141 0.000 0.306 225 T C -0.827 173.920 174.700 0.079 0.000 1.400 225 T CA -0.240 61.916 62.100 0.093 0.000 1.007 225 T CB 1.388 70.338 68.868 0.137 0.000 1.392 225 T HN 1.027 nan 8.240 nan 0.000 0.500 226 T N 0.599 115.208 114.554 0.092 0.000 2.944 226 T HA 0.511 4.777 4.350 -0.141 0.000 0.284 226 T C 1.435 176.207 174.700 0.120 0.000 1.010 226 T CA -0.688 61.462 62.100 0.083 0.000 1.025 226 T CB 1.121 70.031 68.868 0.070 0.000 1.079 226 T HN 0.561 nan 8.240 nan 0.000 0.516 227 L N 0.899 122.183 121.223 0.102 0.000 2.131 227 L HA -0.029 4.227 4.340 -0.141 0.000 0.210 227 L C 2.332 179.310 176.870 0.181 0.000 1.092 227 L CA 1.650 56.573 54.840 0.138 0.000 0.759 227 L CB -0.529 41.589 42.059 0.098 0.000 0.903 227 L HN 0.721 nan 8.230 nan 0.000 0.435 228 N N -0.020 118.755 118.700 0.125 0.000 2.135 228 N HA -0.187 4.468 4.740 -0.141 0.000 0.186 228 N C 1.497 177.068 175.510 0.102 0.000 1.027 228 N CA 1.553 54.664 53.050 0.102 0.000 0.849 228 N CB -0.148 38.380 38.487 0.069 0.000 1.002 228 N HN 0.348 nan 8.380 nan 0.000 0.425 229 D N -0.665 119.799 120.400 0.107 0.000 2.178 229 D HA -0.129 4.427 4.640 -0.141 0.000 0.202 229 D C 1.617 177.984 176.300 0.111 0.000 0.974 229 D CA 0.430 54.483 54.000 0.089 0.000 0.841 229 D CB -0.223 40.626 40.800 0.082 0.000 0.953 229 D HN 0.270 nan 8.370 nan 0.000 0.478 230 F N 2.247 122.215 119.950 0.030 0.000 2.113 230 F HA -0.130 4.312 4.527 -0.142 0.000 0.297 230 F C 1.890 177.713 175.800 0.038 0.000 1.103 230 F CA 1.129 59.147 58.000 0.030 0.000 1.248 230 F CB -0.225 38.796 39.000 0.036 0.000 0.999 230 F HN -0.164 nan 8.300 nan 0.000 0.475 231 N N 0.943 119.664 118.700 0.036 0.000 2.289 231 N HA -0.138 4.517 4.740 -0.141 0.000 0.184 231 N C 1.916 177.366 175.510 -0.100 0.000 1.016 231 N CA 1.439 54.464 53.050 -0.042 0.000 0.872 231 N CB -0.447 38.108 38.487 0.114 0.000 0.973 231 N HN 0.393 nan 8.380 nan 0.000 0.433 232 L N 0.042 121.221 121.223 -0.073 0.000 2.291 232 L HA -0.021 4.234 4.340 -0.141 0.000 0.214 232 L C 1.981 178.786 176.870 -0.107 0.000 1.120 232 L CA 0.415 55.215 54.840 -0.067 0.000 0.799 232 L CB -0.147 41.892 42.059 -0.033 0.000 0.925 232 L HN -0.053 nan 8.230 nan 0.000 0.446 233 V N -0.233 119.582 119.914 -0.164 0.000 2.535 233 V HA -0.049 3.986 4.120 -0.141 0.000 0.246 233 V C 2.698 178.696 176.094 -0.159 0.000 1.045 233 V CA 1.394 63.611 62.300 -0.138 0.000 1.058 233 V CB -0.426 31.307 31.823 -0.150 0.000 0.689 233 V HN 0.393 nan 8.190 nan 0.000 0.461 234 A N -0.228 122.361 122.820 -0.384 0.000 1.873 234 A HA -0.229 4.007 4.320 -0.141 0.000 0.215 234 A C 2.174 179.740 177.584 -0.029 0.000 1.186 234 A CA 2.179 54.034 52.037 -0.304 0.000 0.616 234 A CB -0.534 18.208 19.000 -0.431 0.000 0.823 234 A HN 0.424 nan 8.150 nan 0.000 0.442 235 M N -0.343 119.228 119.600 -0.049 0.000 2.149 235 M HA -0.153 4.242 4.480 -0.141 0.000 0.261 235 M C 2.105 178.383 176.300 -0.038 0.000 1.064 235 M CA 1.870 57.164 55.300 -0.010 0.000 1.102 235 M CB -0.221 32.367 32.600 -0.019 0.000 1.369 235 M HN 0.460 nan 8.290 nan 0.000 0.408 236 K N -0.809 119.523 120.400 -0.114 0.000 2.097 236 K HA -0.140 4.095 4.320 -0.141 0.000 0.205 236 K C 0.696 177.110 176.600 -0.311 0.000 1.050 236 K CA 1.286 57.423 56.287 -0.249 0.000 0.938 236 K CB 0.022 32.288 32.500 -0.390 0.000 0.718 236 K HN 0.371 nan 8.250 nan 0.000 0.442 237 Y N 0.446 120.734 120.300 -0.020 0.000 2.532 237 Y HA 0.112 4.577 4.550 -0.142 0.000 0.283 237 Y C 0.379 176.389 175.900 0.183 0.000 1.181 237 Y CA -0.215 57.911 58.100 0.044 0.000 1.256 237 Y CB 0.200 38.639 38.460 -0.036 0.000 1.112 237 Y HN 0.229 nan 8.280 nan 0.000 0.521 238 N N -1.071 117.755 118.700 0.211 0.000 2.850 238 N HA -0.260 4.395 4.740 -0.141 0.000 0.249 238 N C -1.202 174.414 175.510 0.176 0.000 1.060 238 N CA 0.381 53.522 53.050 0.152 0.000 0.825 238 N CB -1.793 36.751 38.487 0.095 0.000 1.132 238 N HN 0.265 nan 8.380 nan 0.000 0.564 239 Y N 1.750 122.068 120.300 0.031 0.000 2.335 239 Y HA 0.190 4.656 4.550 -0.140 0.000 0.331 239 Y C 1.115 177.035 175.900 0.034 0.000 1.094 239 Y CA -0.676 57.443 58.100 0.032 0.000 1.253 239 Y CB 0.463 38.943 38.460 0.033 0.000 1.203 239 Y HN 0.166 nan 8.280 nan 0.000 0.508 240 E N 4.735 125.011 120.200 0.127 0.000 2.398 240 E HA 0.240 4.506 4.350 -0.141 0.000 0.263 240 E C -2.709 173.999 176.600 0.180 0.000 1.046 240 E CA -2.008 54.462 56.400 0.117 0.000 0.908 240 E CB 0.310 30.054 29.700 0.073 0.000 0.963 240 E HN 0.256 nan 8.360 nan 0.000 0.431 241 P HA -0.035 nan 4.420 nan 0.000 0.265 241 P C -0.827 176.647 177.300 0.291 0.000 1.193 241 P CA -0.204 63.018 63.100 0.204 0.000 0.765 241 P CB 0.358 32.148 31.700 0.149 0.000 0.823 242 L N 4.144 125.580 121.223 0.355 0.000 2.349 242 L HA 0.382 4.637 4.340 -0.141 0.000 0.275 242 L C 0.494 177.553 176.870 0.316 0.000 1.115 242 L CA 0.605 55.687 54.840 0.402 0.000 0.820 242 L CB 0.407 42.662 42.059 0.327 0.000 1.135 242 L HN 0.481 nan 8.230 nan 0.000 0.445 243 T N 0.590 115.338 114.554 0.323 0.000 2.949 243 T HA 0.301 4.566 4.350 -0.141 0.000 0.287 243 T C 0.541 175.261 174.700 0.033 0.000 1.034 243 T CA -0.499 61.627 62.100 0.043 0.000 1.018 243 T CB 1.396 70.143 68.868 -0.201 0.000 1.135 243 T HN 0.554 nan 8.240 nan 0.000 0.532 244 Q N 0.424 120.226 119.800 0.004 0.000 2.084 244 Q HA -0.130 4.125 4.340 -0.141 0.000 0.202 244 Q C 1.591 177.591 176.000 -0.000 0.000 0.978 244 Q CA 2.057 57.868 55.803 0.015 0.000 0.844 244 Q CB -0.875 27.869 28.738 0.010 0.000 0.898 244 Q HN 0.766 nan 8.270 nan 0.000 0.426 245 D N -0.653 119.709 120.400 -0.064 0.000 2.133 245 D HA -0.202 4.353 4.640 -0.141 0.000 0.192 245 D C 1.765 178.067 176.300 0.003 0.000 1.001 245 D CA 1.687 55.646 54.000 -0.067 0.000 0.844 245 D CB -0.386 40.328 40.800 -0.144 0.000 0.944 245 D HN 0.594 nan 8.370 nan 0.000 0.447 246 H N -0.315 118.784 119.070 0.049 0.000 2.352 246 H HA -0.067 4.404 4.556 -0.142 0.000 0.299 246 H C 2.276 177.631 175.328 0.044 0.000 1.097 246 H CA 0.847 56.927 56.048 0.054 0.000 1.311 246 H CB 0.108 29.910 29.762 0.067 0.000 1.377 246 H HN -0.030 nan 8.280 nan 0.000 0.504 247 V N 1.099 121.108 119.914 0.158 0.000 2.490 247 V HA -0.227 3.808 4.120 -0.141 0.000 0.250 247 V C 1.530 177.660 176.094 0.060 0.000 1.061 247 V CA 1.796 64.150 62.300 0.090 0.000 1.064 247 V CB -0.273 31.587 31.823 0.062 0.000 0.670 247 V HN 0.483 nan 8.190 nan 0.000 0.461 248 D N 0.246 120.679 120.400 0.056 0.000 2.149 248 D HA -0.054 4.501 4.640 -0.141 0.000 0.201 248 D C 2.028 178.352 176.300 0.038 0.000 0.972 248 D CA 1.162 55.184 54.000 0.037 0.000 0.835 248 D CB -0.175 40.643 40.800 0.030 0.000 0.966 248 D HN 0.434 nan 8.370 nan 0.000 0.476 249 I N 0.270 120.879 120.570 0.065 0.000 2.394 249 I HA -0.182 3.903 4.170 -0.141 0.000 0.251 249 I C 1.996 178.133 176.117 0.033 0.000 1.136 249 I CA 0.726 62.067 61.300 0.067 0.000 1.425 249 I CB -0.169 37.897 38.000 0.111 0.000 1.079 249 I HN -0.068 nan 8.210 nan 0.000 0.425 250 L N 0.712 121.944 121.223 0.016 0.000 2.554 250 L HA 0.112 4.367 4.340 -0.141 0.000 0.226 250 L C 2.527 179.309 176.870 -0.147 0.000 1.137 250 L CA 0.326 55.122 54.840 -0.073 0.000 0.863 250 L CB -0.678 41.369 42.059 -0.020 0.000 0.985 250 L HN 0.256 nan 8.230 nan 0.000 0.451 251 G N 1.644 110.404 108.800 -0.066 0.000 2.553 251 G HA2 -0.250 3.625 3.960 -0.141 0.000 0.218 251 G HA3 -0.250 3.625 3.960 -0.141 0.000 0.218 251 G C -0.637 174.207 174.900 -0.093 0.000 1.195 251 G CA 0.913 45.976 45.100 -0.063 0.000 0.779 251 G HN 0.301 nan 8.290 nan 0.000 0.577 252 P HA -0.099 nan 4.420 nan 0.000 0.214 252 P C 2.183 179.400 177.300 -0.139 0.000 1.163 252 P CA 0.807 63.861 63.100 -0.077 0.000 0.889 252 P CB -0.229 31.446 31.700 -0.042 0.000 0.790 253 L N -0.838 120.251 121.223 -0.224 0.000 2.013 253 L HA -0.249 4.007 4.340 -0.141 0.000 0.212 253 L C 2.662 179.259 176.870 -0.456 0.000 1.073 253 L CA 2.019 56.635 54.840 -0.374 0.000 0.753 253 L CB -1.096 40.610 42.059 -0.588 0.000 0.890 253 L HN 0.079 nan 8.230 nan 0.000 0.432 254 S N -0.789 114.625 115.700 -0.478 0.000 2.370 254 S HA -0.240 4.145 4.470 -0.141 0.000 0.226 254 S C 2.021 176.571 174.600 -0.083 0.000 1.033 254 S CA 1.357 59.411 58.200 -0.244 0.000 1.011 254 S CB -0.152 62.977 63.200 -0.119 0.000 0.852 254 S HN 0.467 nan 8.310 nan 0.000 0.457 255 A N 1.138 123.908 122.820 -0.084 0.000 1.824 255 A HA -0.166 4.069 4.320 -0.141 0.000 0.215 255 A C 2.132 179.692 177.584 -0.039 0.000 1.209 255 A CA 1.984 53.995 52.037 -0.045 0.000 0.614 255 A CB -1.537 17.439 19.000 -0.040 0.000 0.852 255 A HN 0.716 nan 8.150 nan 0.000 0.447 256 Q N -0.773 118.996 119.800 -0.053 0.000 2.066 256 Q HA -0.329 3.926 4.340 -0.141 0.000 0.216 256 Q C 2.096 178.082 176.000 -0.023 0.000 1.035 256 Q CA 3.792 59.570 55.803 -0.042 0.000 0.897 256 Q CB -0.589 28.114 28.738 -0.057 0.000 1.010 256 Q HN 0.801 nan 8.270 nan 0.000 0.416 257 T N -4.048 110.499 114.554 -0.012 0.000 2.904 257 T HA 0.103 4.368 4.350 -0.141 0.000 0.267 257 T C 1.458 176.176 174.700 0.029 0.000 1.059 257 T CA 1.217 63.340 62.100 0.039 0.000 1.137 257 T CB -0.190 68.781 68.868 0.172 0.000 0.879 257 T HN 0.737 nan 8.240 nan 0.000 0.467 258 G N 1.174 109.988 108.800 0.024 0.000 2.157 258 G HA2 -0.182 3.693 3.960 -0.141 0.000 0.248 258 G HA3 -0.182 3.693 3.960 -0.141 0.000 0.248 258 G C -0.037 174.879 174.900 0.027 0.000 0.979 258 G CA 0.039 45.146 45.100 0.012 0.000 0.650 258 G HN 0.656 nan 8.290 nan 0.000 0.529 259 I N 1.413 122.033 120.570 0.083 0.000 2.378 259 I HA 0.644 4.729 4.170 -0.141 0.000 0.291 259 I C 0.806 177.016 176.117 0.155 0.000 0.992 259 I CA -0.635 60.719 61.300 0.091 0.000 1.154 259 I CB 1.854 39.888 38.000 0.057 0.000 1.315 259 I HN 0.267 nan 8.210 nan 0.000 0.448 260 A N 5.407 128.276 122.820 0.082 0.000 2.462 260 A HA 0.273 4.508 4.320 -0.141 0.000 0.243 260 A C 1.318 178.972 177.584 0.117 0.000 1.076 260 A CA -0.350 51.735 52.037 0.081 0.000 0.773 260 A CB 0.484 19.507 19.000 0.038 0.000 1.010 260 A HN 0.659 nan 8.150 nan 0.000 0.493 261 V N 2.727 122.718 119.914 0.129 0.000 2.282 261 V HA -0.297 3.739 4.120 -0.141 0.000 0.249 261 V C 2.389 178.497 176.094 0.024 0.000 1.057 261 V CA 2.469 64.853 62.300 0.140 0.000 1.032 261 V CB -1.070 30.808 31.823 0.091 0.000 0.645 261 V HN 0.820 nan 8.190 nan 0.000 0.447 262 L N -0.272 120.952 121.223 0.003 0.000 2.201 262 L HA -0.149 4.106 4.340 -0.141 0.000 0.212 262 L C 2.261 179.113 176.870 -0.030 0.000 1.105 262 L CA 1.245 56.067 54.840 -0.031 0.000 0.775 262 L CB -0.618 41.440 42.059 -0.000 0.000 0.913 262 L HN 0.351 nan 8.230 nan 0.000 0.440 263 D N -0.492 119.902 120.400 -0.011 0.000 2.149 263 D HA -0.180 4.376 4.640 -0.141 0.000 0.201 263 D C 2.072 178.345 176.300 -0.045 0.000 0.972 263 D CA 1.021 55.013 54.000 -0.013 0.000 0.835 263 D CB -0.003 40.788 40.800 -0.014 0.000 0.966 263 D HN 0.168 nan 8.370 nan 0.000 0.476 264 M N 0.335 119.883 119.600 -0.086 0.000 2.279 264 M HA -0.103 4.292 4.480 -0.141 0.000 0.264 264 M C 1.791 177.998 176.300 -0.154 0.000 1.062 264 M CA 1.075 56.275 55.300 -0.166 0.000 1.099 264 M CB -0.313 32.086 32.600 -0.334 0.000 1.394 264 M HN 0.006 nan 8.290 nan 0.000 0.426 265 C N -0.481 118.704 119.300 -0.192 0.000 2.466 265 C HA 0.080 4.455 4.460 -0.141 0.000 0.278 265 C C 2.816 177.798 174.990 -0.014 0.000 1.288 265 C CA 0.781 59.598 59.018 -0.335 0.000 1.722 265 C CB -1.766 25.595 27.740 -0.632 0.000 2.017 265 C HN 0.684 nan 8.230 nan 0.000 0.488 266 A N 0.470 123.312 122.820 0.037 0.000 2.067 266 A HA 0.194 4.429 4.320 -0.141 0.000 0.219 266 A C 2.282 179.943 177.584 0.129 0.000 1.158 266 A CA 1.700 53.812 52.037 0.126 0.000 0.661 266 A CB -0.564 18.518 19.000 0.136 0.000 0.801 266 A HN 0.556 nan 8.150 nan 0.000 0.452 267 A N -0.508 122.350 122.820 0.064 0.000 1.929 267 A HA 0.078 4.313 4.320 -0.141 0.000 0.216 267 A C 2.136 179.749 177.584 0.048 0.000 1.176 267 A CA 1.248 53.324 52.037 0.065 0.000 0.628 267 A CB -0.423 18.598 19.000 0.036 0.000 0.816 267 A HN 0.490 nan 8.150 nan 0.000 0.444 268 L N -0.578 120.663 121.223 0.030 0.000 2.044 268 L HA -0.138 4.117 4.340 -0.141 0.000 0.205 268 L C 2.577 179.474 176.870 0.045 0.000 1.075 268 L CA 1.910 56.766 54.840 0.027 0.000 0.747 268 L CB -0.347 41.770 42.059 0.097 0.000 0.903 268 L HN 0.510 nan 8.230 nan 0.000 0.435 269 K N -0.083 120.410 120.400 0.155 0.000 2.077 269 K HA -0.318 3.917 4.320 -0.141 0.000 0.213 269 K C 1.859 178.451 176.600 -0.014 0.000 1.051 269 K CA 2.248 58.581 56.287 0.077 0.000 0.929 269 K CB -0.016 32.574 32.500 0.150 0.000 0.715 269 K HN 0.180 nan 8.250 nan 0.000 0.451 270 E N 0.601 120.823 120.200 0.036 0.000 2.106 270 E HA -0.092 4.173 4.350 -0.141 0.000 0.192 270 E C 1.924 178.521 176.600 -0.005 0.000 0.984 270 E CA 0.982 57.404 56.400 0.038 0.000 0.806 270 E CB -0.071 29.712 29.700 0.139 0.000 0.750 270 E HN 0.352 nan 8.360 nan 0.000 0.458 271 L N -0.276 120.930 121.223 -0.030 0.000 2.156 271 L HA -0.084 4.171 4.340 -0.141 0.000 0.208 271 L C 2.262 179.034 176.870 -0.164 0.000 1.095 271 L CA 0.584 55.391 54.840 -0.054 0.000 0.770 271 L CB -0.191 41.820 42.059 -0.080 0.000 0.914 271 L HN 0.162 nan 8.230 nan 0.000 0.439 272 L N -0.917 120.127 121.223 -0.297 0.000 2.156 272 L HA -0.175 4.080 4.340 -0.141 0.000 0.208 272 L C 2.533 178.915 176.870 -0.814 0.000 1.095 272 L CA 1.170 55.635 54.840 -0.625 0.000 0.770 272 L CB -0.117 41.466 42.059 -0.793 0.000 0.914 272 L HN 0.380 nan 8.230 nan 0.000 0.439 273 Q N -0.709 118.845 119.800 -0.410 0.000 2.123 273 Q HA -0.044 4.212 4.340 -0.141 0.000 0.196 273 Q C 1.264 177.218 176.000 -0.077 0.000 0.958 273 Q CA 0.899 56.594 55.803 -0.181 0.000 0.841 273 Q CB 0.227 28.945 28.738 -0.033 0.000 0.915 273 Q HN 0.441 nan 8.270 nan 0.000 0.455 274 N N -0.461 118.204 118.700 -0.058 0.000 2.236 274 N HA 0.131 4.786 4.740 -0.141 0.000 0.196 274 N C 0.481 175.996 175.510 0.008 0.000 1.114 274 N CA 0.898 53.948 53.050 -0.000 0.000 0.859 274 N CB 1.312 39.819 38.487 0.034 0.000 0.982 274 N HN 0.251 nan 8.380 nan 0.000 0.493 275 G N 1.312 110.099 108.800 -0.023 0.000 2.642 275 G HA2 -0.286 3.589 3.960 -0.141 0.000 0.231 275 G HA3 -0.286 3.589 3.960 -0.141 0.000 0.231 275 G C 0.290 175.234 174.900 0.073 0.000 1.338 275 G CA 0.040 45.145 45.100 0.008 0.000 0.883 275 G HN 0.185 nan 8.290 nan 0.000 0.570 276 M N 0.467 120.126 119.600 0.098 0.000 2.333 276 M HA 0.199 4.594 4.480 -0.141 0.000 0.257 276 M C 1.183 177.537 176.300 0.090 0.000 1.078 276 M CA 0.616 56.032 55.300 0.193 0.000 1.005 276 M CB 0.027 32.760 32.600 0.222 0.000 1.444 276 M HN 0.699 nan 8.290 nan 0.000 0.496 277 N N 0.458 119.181 118.700 0.039 0.000 2.778 277 N HA -0.192 4.463 4.740 -0.141 0.000 0.249 277 N C 0.651 176.128 175.510 -0.055 0.000 1.069 277 N CA 1.032 54.071 53.050 -0.018 0.000 0.831 277 N CB -1.870 36.590 38.487 -0.046 0.000 1.142 277 N HN 0.658 nan 8.380 nan 0.000 0.573 278 G N -1.278 107.503 108.800 -0.031 0.000 2.137 278 G HA2 -0.383 3.492 3.960 -0.141 0.000 0.237 278 G HA3 -0.383 3.492 3.960 -0.141 0.000 0.237 278 G C 0.211 175.065 174.900 -0.076 0.000 1.002 278 G CA 0.540 45.618 45.100 -0.036 0.000 0.702 278 G HN 0.576 nan 8.290 nan 0.000 0.515 279 R N -0.342 120.079 120.500 -0.132 0.000 2.541 279 R HA 0.712 4.967 4.340 -0.141 0.000 0.254 279 R C 0.419 176.721 176.300 0.003 0.000 1.130 279 R CA 0.196 56.152 56.100 -0.240 0.000 1.152 279 R CB 0.579 30.394 30.300 -0.809 0.000 1.222 279 R HN 0.422 nan 8.270 nan 0.000 0.579 280 T N -1.582 113.018 114.554 0.077 0.000 2.841 280 T HA 0.513 4.779 4.350 -0.141 0.000 0.285 280 T C -0.097 174.879 174.700 0.460 0.000 0.991 280 T CA -0.765 61.480 62.100 0.242 0.000 0.966 280 T CB 0.670 69.634 68.868 0.160 0.000 0.962 280 T HN 0.316 nan 8.240 nan 0.000 0.438 281 I N 4.137 124.930 120.570 0.372 0.000 2.304 281 I HA 0.288 4.373 4.170 -0.141 0.000 0.291 281 I C 0.468 176.585 176.117 -0.001 0.000 1.018 281 I CA -0.778 60.594 61.300 0.120 0.000 1.260 281 I CB 0.755 38.579 38.000 -0.292 0.000 1.390 281 I HN 0.766 nan 8.210 nan 0.000 0.475 282 L N 7.246 128.450 121.223 -0.032 0.000 3.762 282 L HA -0.290 3.966 4.340 -0.141 0.000 0.460 282 L C 1.311 178.179 176.870 -0.002 0.000 1.255 282 L CA 0.677 55.495 54.840 -0.035 0.000 0.783 282 L CB -1.666 40.239 42.059 -0.257 0.000 1.600 282 L HN 1.135 nan 8.230 nan 0.000 0.862 283 G N -0.719 108.185 108.800 0.173 0.000 2.205 283 G HA2 -0.375 3.500 3.960 -0.141 0.000 0.269 283 G HA3 -0.375 3.500 3.960 -0.141 0.000 0.269 283 G C 0.346 175.314 174.900 0.113 0.000 0.977 283 G CA 0.760 46.018 45.100 0.264 0.000 0.652 283 G HN 0.730 nan 8.290 nan 0.000 0.539 284 S N -0.660 115.076 115.700 0.059 0.000 2.525 284 S HA 0.629 5.014 4.470 -0.141 0.000 0.290 284 S C 1.611 176.286 174.600 0.126 0.000 1.152 284 S CA 0.831 59.070 58.200 0.064 0.000 1.072 284 S CB 1.451 64.693 63.200 0.069 0.000 1.027 284 S HN 0.998 nan 8.310 nan 0.000 0.500 285 T N 2.461 117.061 114.554 0.076 0.000 3.054 285 T HA 0.250 4.515 4.350 -0.141 0.000 0.259 285 T C 0.474 175.214 174.700 0.067 0.000 1.092 285 T CA 0.237 62.384 62.100 0.078 0.000 1.121 285 T CB -0.181 68.715 68.868 0.047 0.000 0.912 285 T HN 0.432 nan 8.240 nan 0.000 0.489 286 I N 1.068 121.650 120.570 0.020 0.000 2.603 286 I HA 0.497 4.583 4.170 -0.141 0.000 0.300 286 I C -0.872 175.179 176.117 -0.109 0.000 1.017 286 I CA -1.819 59.467 61.300 -0.024 0.000 1.098 286 I CB 1.800 39.768 38.000 -0.053 0.000 1.279 286 I HN 0.135 nan 8.210 nan 0.000 0.437 287 L N 6.191 127.357 121.223 -0.096 0.000 2.455 287 L HA 0.193 4.449 4.340 -0.141 0.000 0.272 287 L C 0.320 176.886 176.870 -0.507 0.000 1.174 287 L CA 0.206 54.913 54.840 -0.222 0.000 0.869 287 L CB -0.094 41.975 42.059 0.016 0.000 1.130 287 L HN 0.488 nan 8.230 nan 0.000 0.474 288 E N 2.857 122.379 120.200 -1.130 0.000 2.231 288 E HA 0.151 4.416 4.350 -0.141 0.000 0.277 288 E C -0.530 175.771 176.600 -0.498 0.000 0.999 288 E CA -0.218 55.635 56.400 -0.912 0.000 0.827 288 E CB 1.805 30.704 29.700 -1.335 0.000 1.101 288 E HN 0.608 nan 8.360 nan 0.000 0.393 289 D N 0.974 121.204 120.400 -0.283 0.000 2.760 289 D HA 0.033 4.589 4.640 -0.141 0.000 0.314 289 D C -0.127 176.086 176.300 -0.145 0.000 1.464 289 D CA -0.110 53.799 54.000 -0.151 0.000 0.797 289 D CB -0.048 40.643 40.800 -0.181 0.000 1.149 289 D HN 0.288 nan 8.370 nan 0.000 0.455 290 E N 0.262 120.338 120.200 -0.206 0.000 2.609 290 E HA 0.201 4.466 4.350 -0.141 0.000 0.208 290 E C -0.844 175.429 176.600 -0.545 0.000 1.013 290 E CA -0.325 55.856 56.400 -0.365 0.000 1.093 290 E CB 0.392 29.818 29.700 -0.457 0.000 1.129 290 E HN 0.167 nan 8.360 nan 0.000 0.450 291 F N 0.983 120.889 119.950 -0.074 0.000 2.496 291 F HA 0.154 4.598 4.527 -0.139 0.000 0.341 291 F C 0.847 176.676 175.800 0.047 0.000 1.134 291 F CA -1.032 56.972 58.000 0.006 0.000 0.968 291 F CB 1.528 40.578 39.000 0.084 0.000 1.205 291 F HN -0.195 nan 8.300 nan 0.000 0.436 292 T N 0.300 114.973 114.554 0.198 0.000 2.828 292 T HA 0.255 4.521 4.350 -0.141 0.000 0.290 292 T C -1.964 172.862 174.700 0.210 0.000 1.019 292 T CA -1.743 60.470 62.100 0.187 0.000 1.031 292 T CB 1.444 70.426 68.868 0.190 0.000 1.001 292 T HN 0.232 nan 8.240 nan 0.000 0.531 293 P HA -0.081 nan 4.420 nan 0.000 0.216 293 P C 1.201 178.595 177.300 0.156 0.000 1.150 293 P CA 0.837 64.025 63.100 0.146 0.000 0.843 293 P CB -0.158 31.615 31.700 0.122 0.000 0.787 294 F N 0.845 120.837 119.950 0.070 0.000 2.171 294 F HA -0.181 4.261 4.527 -0.142 0.000 0.300 294 F C 1.531 177.377 175.800 0.077 0.000 1.090 294 F CA 1.644 59.684 58.000 0.067 0.000 1.293 294 F CB -0.639 38.404 39.000 0.072 0.000 1.013 294 F HN -0.175 nan 8.300 nan 0.000 0.486 295 D N 0.131 120.595 120.400 0.106 0.000 2.097 295 D HA -0.167 4.388 4.640 -0.141 0.000 0.195 295 D C 2.568 178.863 176.300 -0.009 0.000 0.989 295 D CA 1.700 55.719 54.000 0.032 0.000 0.827 295 D CB -0.736 40.171 40.800 0.178 0.000 0.966 295 D HN 0.226 nan 8.370 nan 0.000 0.456 296 V N 0.653 120.601 119.914 0.056 0.000 2.287 296 V HA -0.229 3.806 4.120 -0.141 0.000 0.248 296 V C 2.602 178.662 176.094 -0.056 0.000 1.053 296 V CA 1.262 63.574 62.300 0.020 0.000 1.027 296 V CB -0.522 31.327 31.823 0.043 0.000 0.646 296 V HN 0.079 nan 8.190 nan 0.000 0.447 297 V N -0.012 119.842 119.914 -0.099 0.000 2.407 297 V HA -0.256 3.780 4.120 -0.141 0.000 0.248 297 V C 2.515 178.500 176.094 -0.182 0.000 1.055 297 V CA 2.263 64.487 62.300 -0.128 0.000 1.049 297 V CB -0.901 30.849 31.823 -0.121 0.000 0.662 297 V HN 0.514 nan 8.190 nan 0.000 0.455 298 R N 0.403 120.720 120.500 -0.304 0.000 2.105 298 R HA -0.168 4.087 4.340 -0.141 0.000 0.239 298 R C 1.751 177.963 176.300 -0.146 0.000 1.135 298 R CA 1.564 57.483 56.100 -0.301 0.000 0.967 298 R CB -0.086 29.949 30.300 -0.443 0.000 0.861 298 R HN 0.570 nan 8.270 nan 0.000 0.442 299 Q N -0.565 119.173 119.800 -0.103 0.000 2.242 299 Q HA 0.178 4.434 4.340 -0.141 0.000 0.246 299 Q C -0.723 175.255 176.000 -0.037 0.000 0.883 299 Q CA -0.565 55.208 55.803 -0.050 0.000 0.984 299 Q CB 0.862 29.592 28.738 -0.013 0.000 1.096 299 Q HN 0.280 nan 8.270 nan 0.000 0.452 300 C N 0.000 119.271 119.300 -0.048 0.000 2.653 300 C HA 0.000 4.375 4.460 -0.141 0.000 0.325 300 C CA 0.000 58.997 59.018 -0.036 0.000 1.963 300 C CB 0.000 27.716 27.740 -0.039 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568