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 2iiz_1_A DATA FIRST_RESID 5 DATA SEQUENCE NXPREQLGVC AEGNLHSVYL XFNANDNVES QLRPCIANVA QYIYELTDQY DATA SEQUENCE SDSAFNGFVA IGANYWDSLY PESRPEXLKP FPAXQEGNRE APAIEYDLFV DATA SEQUENCE HLRCDRYDIL HLVANEISQX FEDLVELVEE ERGFRFXDSR DLTGFVDGTE DATA SEQUENCE NPKGRHRQEV ALVGSEDPEF KGGSYIHVQK YAHNLSKWHR LPLKKQEDII DATA SEQUENCE GRTKQDNIEY ESEDKPLTSH IKRVNLKDEN GKSIEILRQS XPYGSLKEQG DATA SEQUENCE LXFISTCRTP DHFEKXLHSX VFGDGAGNHD HLXHFTSALT GSSFFAPSLD DATA SEQUENCE FLXQFD 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.517 175.510 0.012 0.000 1.280 5 N CA 0.000 53.058 53.050 0.014 0.000 0.885 5 N CB 0.000 nan 38.487 nan 0.000 1.341 8 R N 1.488 122.002 120.500 0.022 0.000 2.310 8 R HA 0.394 4.736 4.340 0.003 0.000 0.324 8 R C 0.384 176.726 176.300 0.070 0.000 0.955 8 R CA -0.933 55.196 56.100 0.048 0.000 0.830 8 R CB 1.778 32.090 30.300 0.020 0.000 1.154 8 R HN 0.514 nan 8.270 nan 0.000 0.458 9 E N 4.208 124.454 120.200 0.077 0.000 2.398 9 E HA -0.037 4.315 4.350 0.003 0.000 0.263 9 E C -0.761 175.919 176.600 0.133 0.000 1.046 9 E CA -0.026 56.407 56.400 0.056 0.000 0.908 9 E CB 0.863 30.568 29.700 0.009 0.000 0.963 9 E HN 0.433 nan 8.360 nan 0.000 0.431 10 Q N 1.871 121.734 119.800 0.105 0.000 2.364 10 Q HA 0.077 4.419 4.340 0.003 0.000 0.267 10 Q C 1.055 177.135 176.000 0.133 0.000 0.999 10 Q CA -0.114 55.802 55.803 0.189 0.000 0.886 10 Q CB 0.905 29.745 28.738 0.169 0.000 1.243 10 Q HN 0.580 nan 8.270 nan 0.000 0.415 11 L N 1.369 122.676 121.223 0.140 0.000 2.313 11 L HA -0.029 4.313 4.340 0.003 0.000 0.214 11 L C 1.833 178.735 176.870 0.054 0.000 1.119 11 L CA 0.780 55.644 54.840 0.039 0.000 0.809 11 L CB -0.244 41.766 42.059 -0.083 0.000 0.933 11 L HN 0.852 nan 8.230 nan 0.000 0.449 12 G N -0.772 108.104 108.800 0.127 0.000 2.813 12 G HA2 0.000 3.962 3.960 0.003 0.000 0.209 12 G HA3 0.000 3.962 3.960 0.003 0.000 0.209 12 G C 1.481 176.523 174.900 0.236 0.000 1.150 12 G CA 0.129 45.334 45.100 0.176 0.000 0.785 12 G HN 0.143 nan 8.290 nan 0.000 0.535 13 V N 0.164 120.131 119.914 0.089 0.000 2.323 13 V HA -0.121 4.001 4.120 0.003 0.000 0.244 13 V C 2.390 178.444 176.094 -0.066 0.000 1.041 13 V CA 1.503 63.723 62.300 -0.134 0.000 1.025 13 V CB -0.238 31.399 31.823 -0.309 0.000 0.656 13 V HN 0.426 nan 8.190 nan 0.000 0.451 14 C N 0.355 119.637 119.300 -0.030 0.000 2.855 14 C HA 0.642 5.104 4.460 0.003 0.000 0.279 14 C C 1.405 176.403 174.990 0.014 0.000 1.270 14 C CA -0.882 58.128 59.018 -0.013 0.000 1.702 14 C CB -1.513 26.217 27.740 -0.017 0.000 1.949 14 C HN 0.474 nan 8.230 nan 0.000 0.618 15 A N 1.583 124.420 122.820 0.029 0.000 2.520 15 A HA 0.277 4.599 4.320 0.003 0.000 0.235 15 A C 0.448 178.051 177.584 0.033 0.000 1.065 15 A CA 0.525 52.579 52.037 0.028 0.000 0.764 15 A CB 0.311 19.326 19.000 0.026 0.000 1.002 15 A HN 0.502 nan 8.150 nan 0.000 0.502 16 E N 0.664 120.880 120.200 0.027 0.000 2.425 16 E HA 0.234 4.585 4.350 0.003 0.000 0.258 16 E C 1.022 177.641 176.600 0.033 0.000 1.151 16 E CA 0.749 57.167 56.400 0.031 0.000 0.958 16 E CB 0.215 29.931 29.700 0.026 0.000 0.968 16 E HN 0.810 nan 8.360 nan 0.000 0.451 17 G N 0.948 109.770 108.800 0.036 0.000 2.664 17 G HA2 0.146 4.108 3.960 0.003 0.000 0.242 17 G HA3 0.146 4.108 3.960 0.003 0.000 0.242 17 G C -0.246 174.666 174.900 0.021 0.000 1.225 17 G CA -0.179 44.943 45.100 0.037 0.000 0.849 17 G HN 0.414 nan 8.290 nan 0.000 0.581 18 N N -1.108 117.600 118.700 0.013 0.000 2.416 18 N HA 0.310 5.052 4.740 0.003 0.000 0.276 18 N C 1.067 176.559 175.510 -0.030 0.000 1.261 18 N CA -0.877 52.169 53.050 -0.008 0.000 0.790 18 N CB 2.061 40.534 38.487 -0.024 0.000 1.554 18 N HN 0.246 nan 8.380 nan 0.000 0.481 19 L N 0.058 121.236 121.223 -0.076 0.000 2.275 19 L HA 0.026 4.368 4.340 0.003 0.000 0.215 19 L C 0.098 176.724 176.870 -0.406 0.000 1.119 19 L CA 1.112 55.807 54.840 -0.241 0.000 0.790 19 L CB -0.357 41.508 42.059 -0.323 0.000 0.919 19 L HN 0.476 nan 8.230 nan 0.000 0.443 20 H N -1.544 117.570 119.070 0.073 0.000 3.008 20 H HA 0.556 5.114 4.556 0.003 0.000 0.354 20 H C -0.807 174.469 175.328 -0.087 0.000 1.252 20 H CA -0.541 55.552 56.048 0.074 0.000 1.117 20 H CB 2.110 31.950 29.762 0.130 0.000 1.857 20 H HN -0.069 nan 8.280 nan 0.000 0.547 21 S N 0.090 115.768 115.700 -0.036 0.000 2.567 21 S HA 0.620 5.092 4.470 0.003 0.000 0.270 21 S C -1.470 172.772 174.600 -0.597 0.000 1.152 21 S CA -0.767 57.184 58.200 -0.416 0.000 0.835 21 S CB 1.768 64.623 63.200 -0.574 0.000 1.115 21 S HN 0.295 nan 8.310 nan 0.000 0.459 22 V N 1.850 121.295 119.914 -0.782 0.000 2.709 22 V HA 0.606 4.728 4.120 0.003 0.000 0.308 22 V C -1.856 173.802 176.094 -0.727 0.000 1.062 22 V CA -0.632 61.283 62.300 -0.642 0.000 0.901 22 V CB 1.555 33.153 31.823 -0.375 0.000 1.003 22 V HN 0.917 nan 8.190 nan 0.000 0.425 23 Y N 4.600 124.837 120.300 -0.106 0.000 2.326 23 Y HA 0.776 5.328 4.550 0.002 0.000 0.329 23 Y C -0.145 175.744 175.900 -0.018 0.000 0.973 23 Y CA -0.699 57.416 58.100 0.025 0.000 1.162 23 Y CB 1.390 39.901 38.460 0.084 0.000 1.147 23 Y HN 0.410 nan 8.280 nan 0.000 0.456 27 N N 1.265 120.029 118.700 0.107 0.000 2.321 27 N HA 0.772 5.514 4.740 0.003 0.000 0.299 27 N C -0.881 174.572 175.510 -0.094 0.000 1.048 27 N CA -0.658 52.382 53.050 -0.016 0.000 0.836 27 N CB 2.315 40.811 38.487 0.015 0.000 1.269 27 N HN 0.796 nan 8.380 nan 0.000 0.486 28 A N 1.927 124.600 122.820 -0.245 0.000 2.316 28 A HA 0.442 4.764 4.320 0.003 0.000 0.284 28 A C 0.413 177.934 177.584 -0.104 0.000 1.115 28 A CA -0.540 51.370 52.037 -0.211 0.000 0.812 28 A CB 0.237 19.041 19.000 -0.327 0.000 1.064 28 A HN 0.632 nan 8.150 nan 0.000 0.489 29 N N 0.743 119.414 118.700 -0.048 0.000 2.317 29 N HA 0.142 4.884 4.740 0.003 0.000 0.245 29 N C -0.657 174.857 175.510 0.007 0.000 1.294 29 N CA -0.190 52.852 53.050 -0.014 0.000 0.924 29 N CB 0.146 38.630 38.487 -0.004 0.000 1.186 29 N HN 0.574 nan 8.380 nan 0.000 0.495 30 D N 0.973 121.381 120.400 0.014 0.000 2.425 30 D HA 0.103 4.744 4.640 0.003 0.000 0.247 30 D C 0.118 176.434 176.300 0.026 0.000 1.147 30 D CA 0.309 54.325 54.000 0.026 0.000 0.879 30 D CB -0.085 40.727 40.800 0.019 0.000 1.179 30 D HN 0.296 nan 8.370 nan 0.000 0.456 31 N N 1.529 120.250 118.700 0.035 0.000 2.735 31 N HA -0.153 4.589 4.740 0.003 0.000 0.248 31 N C 0.070 175.585 175.510 0.009 0.000 1.083 31 N CA 0.378 53.438 53.050 0.017 0.000 0.703 31 N CB -1.246 37.245 38.487 0.007 0.000 1.005 31 N HN 0.205 nan 8.380 nan 0.000 0.550 32 V N -0.996 118.932 119.914 0.023 0.000 3.483 32 V HA 0.073 4.195 4.120 0.003 0.000 0.301 32 V C 1.563 177.655 176.094 -0.002 0.000 1.389 32 V CA 0.231 62.539 62.300 0.012 0.000 1.101 32 V CB 0.295 32.129 31.823 0.019 0.000 0.971 32 V HN 0.135 nan 8.190 nan 0.000 0.434 33 E N 0.788 120.972 120.200 -0.026 0.000 2.150 33 E HA -0.156 4.196 4.350 0.003 0.000 0.193 33 E C 2.364 178.878 176.600 -0.145 0.000 0.985 33 E CA 1.318 57.656 56.400 -0.103 0.000 0.814 33 E CB -0.276 29.309 29.700 -0.191 0.000 0.752 33 E HN 0.481 nan 8.360 nan 0.000 0.466 34 S N 0.147 115.785 115.700 -0.103 0.000 2.400 34 S HA -0.228 4.244 4.470 0.003 0.000 0.232 34 S C 1.729 176.291 174.600 -0.062 0.000 1.025 34 S CA 1.407 59.553 58.200 -0.089 0.000 0.993 34 S CB -0.033 63.133 63.200 -0.057 0.000 0.808 34 S HN 0.287 nan 8.310 nan 0.000 0.478 35 Q N -0.641 119.135 119.800 -0.040 0.000 2.339 35 Q HA 0.194 4.536 4.340 0.003 0.000 0.205 35 Q C 1.936 177.935 176.000 -0.001 0.000 0.925 35 Q CA 0.355 56.149 55.803 -0.015 0.000 0.898 35 Q CB -0.123 28.613 28.738 -0.003 0.000 1.013 35 Q HN 0.392 nan 8.270 nan 0.000 0.504 36 L N 1.133 122.353 121.223 -0.006 0.000 2.095 36 L HA -0.028 4.314 4.340 0.003 0.000 0.204 36 L C 2.307 179.190 176.870 0.021 0.000 1.080 36 L CA 1.598 56.460 54.840 0.037 0.000 0.759 36 L CB -0.410 41.673 42.059 0.040 0.000 0.914 36 L HN 0.031 nan 8.230 nan 0.000 0.439 37 R N -0.062 120.384 120.500 -0.089 0.000 2.112 37 R HA -0.171 4.171 4.340 0.003 0.000 0.242 37 R C -0.531 175.787 176.300 0.030 0.000 1.137 37 R CA 2.397 58.412 56.100 -0.141 0.000 0.944 37 R CB -1.385 28.686 30.300 -0.382 0.000 0.857 37 R HN 0.381 nan 8.270 nan 0.000 0.435 38 P HA -0.103 nan 4.420 nan 0.000 0.220 38 P C 1.537 178.868 177.300 0.053 0.000 1.152 38 P CA 0.999 64.143 63.100 0.073 0.000 0.812 38 P CB -0.270 31.458 31.700 0.046 0.000 0.792 39 C N -0.225 119.099 119.300 0.041 0.000 2.440 39 C HA -0.036 4.426 4.460 0.003 0.000 0.278 39 C C 2.700 177.701 174.990 0.018 0.000 1.295 39 C CA 0.213 59.238 59.018 0.012 0.000 1.738 39 C CB -1.825 25.937 27.740 0.036 0.000 1.987 39 C HN 0.046 nan 8.230 nan 0.000 0.492 40 I N 1.570 122.216 120.570 0.127 0.000 2.264 40 I HA -0.174 3.998 4.170 0.003 0.000 0.248 40 I C 2.891 179.098 176.117 0.150 0.000 1.111 40 I CA 1.507 62.920 61.300 0.189 0.000 1.382 40 I CB -0.479 37.683 38.000 0.270 0.000 1.060 40 I HN 0.473 nan 8.210 nan 0.000 0.418 41 A N 1.069 123.971 122.820 0.136 0.000 1.877 41 A HA -0.226 4.096 4.320 0.003 0.000 0.216 41 A C 2.069 179.695 177.584 0.069 0.000 1.186 41 A CA 1.925 54.033 52.037 0.118 0.000 0.620 41 A CB -0.679 18.386 19.000 0.109 0.000 0.822 41 A HN 0.417 nan 8.150 nan 0.000 0.443 42 N N 0.128 118.845 118.700 0.028 0.000 2.149 42 N HA -0.124 4.618 4.740 0.003 0.000 0.188 42 N C 1.727 177.248 175.510 0.018 0.000 1.019 42 N CA 1.646 54.694 53.050 -0.003 0.000 0.857 42 N CB -0.504 37.944 38.487 -0.064 0.000 0.997 42 N HN 0.293 nan 8.380 nan 0.000 0.426 43 V N 1.586 121.492 119.914 -0.013 0.000 2.323 43 V HA -0.124 3.998 4.120 0.003 0.000 0.244 43 V C 2.479 178.659 176.094 0.144 0.000 1.041 43 V CA 1.605 63.913 62.300 0.014 0.000 1.025 43 V CB -0.925 30.803 31.823 -0.158 0.000 0.656 43 V HN 0.261 nan 8.190 nan 0.000 0.451 44 A N -0.669 122.236 122.820 0.142 0.000 1.908 44 A HA -0.342 3.980 4.320 0.003 0.000 0.218 44 A C 2.257 179.949 177.584 0.180 0.000 1.181 44 A CA 2.379 54.521 52.037 0.175 0.000 0.627 44 A CB -0.592 18.513 19.000 0.174 0.000 0.818 44 A HN 0.607 nan 8.150 nan 0.000 0.445 45 Q N -2.016 117.868 119.800 0.140 0.000 2.050 45 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 45 Q C 2.011 178.136 176.000 0.208 0.000 0.980 45 Q CA 1.991 57.869 55.803 0.125 0.000 0.840 45 Q CB -0.371 28.411 28.738 0.074 0.000 0.898 45 Q HN 0.748 nan 8.270 nan 0.000 0.424 46 Y N 1.116 121.449 120.300 0.056 0.000 2.097 46 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 46 Y C 1.864 177.813 175.900 0.081 0.000 1.152 46 Y CA 1.847 59.968 58.100 0.034 0.000 1.136 46 Y CB -0.472 37.979 38.460 -0.016 0.000 0.975 46 Y HN 0.143 nan 8.280 nan 0.000 0.498 47 I N -0.927 119.683 120.570 0.067 0.000 2.248 47 I HA -0.374 3.798 4.170 0.003 0.000 0.248 47 I C 2.174 178.411 176.117 0.200 0.000 1.107 47 I CA 1.881 63.243 61.300 0.103 0.000 1.373 47 I CB -0.564 37.558 38.000 0.203 0.000 1.055 47 I HN 0.308 nan 8.210 nan 0.000 0.418 48 Y N 1.746 122.091 120.300 0.075 0.000 2.109 48 Y HA -0.250 4.302 4.550 0.003 0.000 0.285 48 Y C 2.499 178.416 175.900 0.028 0.000 1.131 48 Y CA 1.763 59.907 58.100 0.074 0.000 1.121 48 Y CB -0.199 38.300 38.460 0.066 0.000 0.987 48 Y HN 0.104 nan 8.280 nan 0.000 0.495 49 E N 0.137 120.467 120.200 0.218 0.000 2.171 49 E HA -0.250 4.102 4.350 0.003 0.000 0.197 49 E C 2.056 178.584 176.600 -0.120 0.000 0.997 49 E CA 1.505 57.943 56.400 0.065 0.000 0.810 49 E CB -0.330 29.412 29.700 0.070 0.000 0.738 49 E HN 0.523 nan 8.360 nan 0.000 0.467 50 L N 0.468 121.552 121.223 -0.233 0.000 2.291 50 L HA -0.112 4.230 4.340 0.003 0.000 0.214 50 L C 2.367 179.116 176.870 -0.201 0.000 1.120 50 L CA 0.688 55.258 54.840 -0.451 0.000 0.799 50 L CB -0.335 41.138 42.059 -0.977 0.000 0.925 50 L HN 0.147 nan 8.230 nan 0.000 0.446 51 T N -0.577 113.994 114.554 0.027 0.000 2.652 51 T HA -0.198 4.154 4.350 0.003 0.000 0.267 51 T C 1.442 176.141 174.700 -0.002 0.000 1.039 51 T CA 1.674 63.833 62.100 0.100 0.000 1.153 51 T CB -0.154 68.692 68.868 -0.038 0.000 0.863 51 T HN 0.358 nan 8.240 nan 0.000 0.428 52 D N 0.631 120.983 120.400 -0.080 0.000 2.097 52 D HA -0.084 4.557 4.640 0.003 0.000 0.197 52 D C 2.227 178.450 176.300 -0.129 0.000 0.984 52 D CA 0.937 54.888 54.000 -0.082 0.000 0.826 52 D CB -0.425 40.329 40.800 -0.075 0.000 0.973 52 D HN 0.440 nan 8.370 nan 0.000 0.460 53 Q N -0.482 119.171 119.800 -0.245 0.000 2.096 53 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 53 Q C 0.316 176.034 176.000 -0.470 0.000 0.982 53 Q CA 1.282 56.822 55.803 -0.438 0.000 0.850 53 Q CB 0.046 28.356 28.738 -0.712 0.000 0.901 53 Q HN 0.308 nan 8.270 nan 0.000 0.422 54 Y N 0.080 120.313 120.300 -0.112 0.000 2.764 54 Y HA 0.207 4.759 4.550 0.003 0.000 0.350 54 Y C 1.366 177.282 175.900 0.026 0.000 0.982 54 Y CA -0.129 57.940 58.100 -0.051 0.000 1.431 54 Y CB 0.180 38.583 38.460 -0.095 0.000 1.326 54 Y HN 0.195 nan 8.280 nan 0.000 0.550 55 S N -1.670 114.089 115.700 0.099 0.000 2.402 55 S HA -0.192 4.280 4.470 0.003 0.000 0.229 55 S C 1.790 176.444 174.600 0.090 0.000 1.021 55 S CA 1.396 59.644 58.200 0.080 0.000 0.974 55 S CB -0.065 63.152 63.200 0.029 0.000 0.800 55 S HN 0.449 nan 8.310 nan 0.000 0.484 56 D N 2.571 123.027 120.400 0.093 0.000 2.190 56 D HA -0.115 4.527 4.640 0.003 0.000 0.200 56 D C 1.496 177.852 176.300 0.094 0.000 0.992 56 D CA 1.637 55.688 54.000 0.085 0.000 0.854 56 D CB -0.257 40.596 40.800 0.089 0.000 0.936 56 D HN 0.645 nan 8.370 nan 0.000 0.462 57 S N -1.588 114.189 115.700 0.129 0.000 2.741 57 S HA 0.562 5.034 4.470 0.003 0.000 0.247 57 S C 0.650 175.324 174.600 0.124 0.000 1.050 57 S CA 0.349 58.618 58.200 0.114 0.000 1.025 57 S CB 0.401 63.665 63.200 0.107 0.000 0.897 57 S HN 0.360 nan 8.310 nan 0.000 0.508 58 A N 0.616 123.506 122.820 0.117 0.000 2.640 58 A HA -0.210 4.112 4.320 0.003 0.000 0.300 58 A C 0.114 177.760 177.584 0.104 0.000 1.499 58 A CA 0.639 52.731 52.037 0.092 0.000 0.759 58 A CB -2.697 16.332 19.000 0.049 0.000 1.048 58 A HN 1.152 nan 8.150 nan 0.000 0.450 59 F N 0.821 120.788 119.950 0.029 0.000 2.518 59 F HA 0.481 5.010 4.527 0.003 0.000 0.359 59 F C 0.479 176.273 175.800 -0.010 0.000 1.118 59 F CA 0.712 58.718 58.000 0.009 0.000 1.287 59 F CB 0.492 39.527 39.000 0.059 0.000 1.132 59 F HN 0.808 nan 8.300 nan 0.000 0.587 60 N N 2.420 120.640 118.700 -0.801 0.000 3.185 60 N HA 0.757 5.499 4.740 0.003 0.000 0.238 60 N C -1.158 173.965 175.510 -0.645 0.000 1.451 60 N CA -0.592 52.184 53.050 -0.456 0.000 0.888 60 N CB 1.490 39.891 38.487 -0.144 0.000 1.413 60 N HN 0.885 nan 8.380 nan 0.000 0.511 61 G N -1.262 107.403 108.800 -0.225 0.000 2.466 61 G HA2 0.588 4.550 3.960 0.003 0.000 0.291 61 G HA3 0.588 4.550 3.960 0.003 0.000 0.291 61 G C -2.106 172.837 174.900 0.071 0.000 1.460 61 G CA -0.698 44.301 45.100 -0.169 0.000 0.791 61 G HN 1.098 nan 8.290 nan 0.000 0.505 62 F N -1.262 118.676 119.950 -0.019 0.000 2.668 62 F HA 0.806 5.335 4.527 0.003 0.000 0.309 62 F C -1.257 174.505 175.800 -0.063 0.000 1.117 62 F CA -1.628 56.354 58.000 -0.031 0.000 0.951 62 F CB 1.444 40.394 39.000 -0.083 0.000 1.323 62 F HN 0.460 nan 8.300 nan 0.000 0.451 63 V N 2.219 122.315 119.914 0.303 0.000 2.417 63 V HA 0.891 5.012 4.120 0.003 0.000 0.291 63 V C 0.028 176.333 176.094 0.352 0.000 1.024 63 V CA -0.275 62.177 62.300 0.255 0.000 0.861 63 V CB 0.626 32.605 31.823 0.260 0.000 0.985 63 V HN 1.232 nan 8.190 nan 0.000 0.436 64 A N 5.341 128.355 122.820 0.324 0.000 2.430 64 A HA 0.977 5.299 4.320 0.003 0.000 0.300 64 A C -1.019 176.836 177.584 0.451 0.000 1.124 64 A CA -0.703 51.542 52.037 0.346 0.000 0.766 64 A CB 1.437 20.619 19.000 0.305 0.000 1.328 64 A HN 0.735 nan 8.150 nan 0.000 0.424 65 I N 0.910 121.856 120.570 0.627 0.000 2.498 65 I HA 0.463 4.634 4.170 0.003 0.000 0.290 65 I C 0.881 177.488 176.117 0.817 0.000 1.032 65 I CA -0.537 61.201 61.300 0.730 0.000 1.073 65 I CB 2.133 40.597 38.000 0.774 0.000 1.251 65 I HN 0.792 nan 8.210 nan 0.000 0.426 66 G N 3.236 112.485 108.800 0.748 0.000 2.491 66 G HA2 0.326 4.288 3.960 0.003 0.000 0.242 66 G HA3 0.326 4.288 3.960 0.003 0.000 0.242 66 G C 0.954 176.069 174.900 0.357 0.000 1.266 66 G CA 0.201 45.572 45.100 0.451 0.000 0.844 66 G HN 0.863 nan 8.290 nan 0.000 0.571 67 A N 2.081 124.992 122.820 0.152 0.000 1.908 67 A HA -0.118 4.204 4.320 0.003 0.000 0.218 67 A C 2.145 179.840 177.584 0.185 0.000 1.181 67 A CA 1.647 53.772 52.037 0.146 0.000 0.627 67 A CB -0.259 18.770 19.000 0.049 0.000 0.818 67 A HN 0.550 nan 8.150 nan 0.000 0.445 68 N N -2.422 116.375 118.700 0.162 0.000 2.461 68 N HA 0.020 4.762 4.740 0.003 0.000 0.188 68 N C 0.682 176.349 175.510 0.261 0.000 1.134 68 N CA 0.610 53.757 53.050 0.163 0.000 0.878 68 N CB -0.064 38.480 38.487 0.095 0.000 0.972 68 N HN 0.656 nan 8.380 nan 0.000 0.456 69 Y N -1.438 118.962 120.300 0.167 0.000 2.426 69 Y HA 0.142 4.695 4.550 0.005 0.000 0.249 69 Y C 1.683 177.699 175.900 0.193 0.000 1.103 69 Y CA -0.590 57.600 58.100 0.150 0.000 1.256 69 Y CB -0.122 38.424 38.460 0.143 0.000 1.208 69 Y HN 0.069 nan 8.280 nan 0.000 0.519 70 W N 1.755 123.114 121.300 0.099 0.000 2.290 70 W HA -0.296 4.365 4.660 0.002 0.000 0.318 70 W C 0.629 177.132 176.519 -0.027 0.000 1.248 70 W CA 2.592 59.994 57.345 0.095 0.000 1.263 70 W CB -0.324 29.201 29.460 0.108 0.000 1.147 70 W HN 0.142 nan 8.180 nan 0.000 0.494 71 D N -0.446 120.037 120.400 0.138 0.000 2.348 71 D HA -0.078 4.564 4.640 0.003 0.000 0.216 71 D C 2.258 178.464 176.300 -0.157 0.000 0.970 71 D CA 1.040 55.065 54.000 0.041 0.000 0.889 71 D CB -0.137 40.734 40.800 0.119 0.000 0.912 71 D HN 0.082 nan 8.370 nan 0.000 0.524 72 S N 0.070 115.567 115.700 -0.338 0.000 2.377 72 S HA 0.057 4.529 4.470 0.003 0.000 0.223 72 S C 2.048 176.295 174.600 -0.589 0.000 1.030 72 S CA 0.242 58.178 58.200 -0.440 0.000 0.970 72 S CB 0.251 63.117 63.200 -0.558 0.000 0.830 72 S HN 0.234 nan 8.310 nan 0.000 0.473 73 L N -0.706 120.000 121.223 -0.863 0.000 2.127 73 L HA 0.104 4.446 4.340 0.003 0.000 0.203 73 L C -0.051 176.104 176.870 -1.191 0.000 1.080 73 L CA 1.015 55.232 54.840 -1.039 0.000 0.768 73 L CB 0.113 41.440 42.059 -1.220 0.000 0.924 73 L HN 0.335 nan 8.230 nan 0.000 0.444 74 Y N -0.903 119.021 120.300 -0.627 0.000 2.495 74 Y HA 0.258 4.810 4.550 0.003 0.000 0.362 74 Y C -1.695 174.104 175.900 -0.169 0.000 0.956 74 Y CA -2.399 55.398 58.100 -0.506 0.000 1.127 74 Y CB -0.088 37.879 38.460 -0.821 0.000 1.173 74 Y HN 0.008 nan 8.280 nan 0.000 0.639 75 P HA -0.121 nan 4.420 nan 0.000 0.223 75 P C 0.752 178.139 177.300 0.144 0.000 1.151 75 P CA 1.351 64.484 63.100 0.055 0.000 0.787 75 P CB 0.602 32.293 31.700 -0.016 0.000 0.788 76 E N 0.051 120.361 120.200 0.182 0.000 2.216 76 E HA 0.004 4.356 4.350 0.003 0.000 0.192 76 E C 0.629 177.388 176.600 0.264 0.000 0.988 76 E CA 0.567 57.086 56.400 0.198 0.000 0.834 76 E CB 0.152 29.969 29.700 0.195 0.000 0.772 76 E HN 0.328 nan 8.360 nan 0.000 0.479 77 S N -0.698 115.243 115.700 0.401 0.000 2.565 77 S HA 0.641 5.113 4.470 0.003 0.000 0.269 77 S C -0.957 174.068 174.600 0.708 0.000 1.153 77 S CA -1.104 57.392 58.200 0.493 0.000 0.835 77 S CB 2.445 65.957 63.200 0.521 0.000 1.122 77 S HN 0.009 nan 8.310 nan 0.000 0.462 78 R N 0.384 121.157 120.500 0.455 0.000 2.604 78 R HA 0.538 4.880 4.340 0.003 0.000 0.270 78 R C -3.236 172.487 176.300 -0.962 0.000 1.052 78 R CA -1.969 54.018 56.100 -0.188 0.000 0.902 78 R CB 2.217 32.414 30.300 -0.172 0.000 1.233 78 R HN 0.443 nan 8.270 nan 0.000 0.455 79 P HA -0.091 nan 4.420 nan 0.000 0.264 79 P C -0.264 176.593 177.300 -0.739 0.000 1.183 79 P CA 0.188 62.215 63.100 -1.789 0.000 0.763 79 P CB 0.537 30.875 31.700 -2.269 0.000 0.807 83 K N 3.379 123.760 120.400 -0.031 0.000 2.578 83 K HA 0.814 5.135 4.320 0.003 0.000 0.287 83 K C -3.114 173.511 176.600 0.042 0.000 1.010 83 K CA -1.838 54.444 56.287 -0.007 0.000 0.889 83 K CB 1.573 34.058 32.500 -0.025 0.000 1.514 83 K HN 0.249 nan 8.250 nan 0.000 0.424 84 P HA 0.060 nan 4.420 nan 0.000 0.272 84 P C -0.714 176.673 177.300 0.144 0.000 1.254 84 P CA -0.410 62.736 63.100 0.078 0.000 0.795 84 P CB 0.208 31.945 31.700 0.062 0.000 1.022 85 F N 2.388 122.360 119.950 0.038 0.000 2.572 85 F HA 0.178 4.708 4.527 0.005 0.000 0.370 85 F C -1.651 174.208 175.800 0.099 0.000 1.103 85 F CA -1.622 56.445 58.000 0.112 0.000 1.286 85 F CB 0.063 39.098 39.000 0.057 0.000 1.105 85 F HN 0.198 nan 8.300 nan 0.000 0.583 86 P HA 0.219 nan 4.420 nan 0.000 0.247 86 P C -0.591 176.603 177.300 -0.176 0.000 1.756 86 P CA -0.135 62.802 63.100 -0.272 0.000 1.117 86 P CB 0.076 31.600 31.700 -0.293 0.000 1.869 90 E N 2.713 122.648 120.200 -0.443 0.000 2.304 90 E HA 0.576 4.928 4.350 0.003 0.000 0.277 90 E C 0.228 176.661 176.600 -0.279 0.000 0.898 90 E CA 0.168 56.344 56.400 -0.373 0.000 0.764 90 E CB 1.401 30.745 29.700 -0.594 0.000 1.216 90 E HN 0.988 nan 8.360 nan 0.000 0.419 91 G N 4.098 112.791 108.800 -0.177 0.000 2.614 91 G HA2 -0.391 3.571 3.960 0.003 0.000 0.303 91 G HA3 -0.391 3.571 3.960 0.003 0.000 0.303 91 G C 0.564 175.377 174.900 -0.144 0.000 1.270 91 G CA 0.481 45.490 45.100 -0.151 0.000 0.988 91 G HN 0.657 nan 8.290 nan 0.000 0.551 92 N N 1.577 120.189 118.700 -0.147 0.000 2.521 92 N HA 0.020 4.762 4.740 0.003 0.000 0.188 92 N C 0.948 176.384 175.510 -0.123 0.000 1.146 92 N CA 0.525 53.502 53.050 -0.122 0.000 0.893 92 N CB -0.010 38.407 38.487 -0.117 0.000 0.975 92 N HN 0.471 nan 8.380 nan 0.000 0.451 93 R N 1.150 121.546 120.500 -0.173 0.000 2.408 93 R HA 0.206 4.548 4.340 0.003 0.000 0.308 93 R C -0.244 175.953 176.300 -0.171 0.000 1.210 93 R CA -0.093 55.902 56.100 -0.175 0.000 1.115 93 R CB 0.615 30.756 30.300 -0.266 0.000 1.127 93 R HN 0.138 nan 8.270 nan 0.000 0.523 94 E N 1.657 121.794 120.200 -0.105 0.000 2.158 94 E HA 0.441 4.792 4.350 0.003 0.000 0.271 94 E C -1.135 175.434 176.600 -0.052 0.000 0.911 94 E CA -0.646 55.705 56.400 -0.082 0.000 0.767 94 E CB 1.589 31.249 29.700 -0.067 0.000 1.120 94 E HN 0.595 nan 8.360 nan 0.000 0.405 95 A N 6.238 129.055 122.820 -0.006 0.000 2.664 95 A HA 0.428 4.750 4.320 0.003 0.000 0.338 95 A C -2.491 175.176 177.584 0.138 0.000 1.280 95 A CA -1.373 50.714 52.037 0.083 0.000 0.809 95 A CB 0.408 19.524 19.000 0.193 0.000 1.114 95 A HN 0.418 nan 8.150 nan 0.000 0.479 96 P HA 0.513 nan 4.420 nan 0.000 0.276 96 P C -0.348 176.891 177.300 -0.102 0.000 1.252 96 P CA -0.236 62.849 63.100 -0.024 0.000 0.802 96 P CB 1.483 33.131 31.700 -0.085 0.000 1.035 97 A N 2.057 124.855 122.820 -0.037 0.000 2.303 97 A HA 0.719 5.041 4.320 0.003 0.000 0.320 97 A C -0.399 177.078 177.584 -0.179 0.000 1.192 97 A CA -0.720 51.266 52.037 -0.085 0.000 0.821 97 A CB 0.150 19.236 19.000 0.144 0.000 1.188 97 A HN 0.477 nan 8.150 nan 0.000 0.492 98 I N 2.949 123.337 120.570 -0.303 0.000 2.560 98 I HA 0.219 4.391 4.170 0.003 0.000 0.283 98 I C -0.760 175.013 176.117 -0.574 0.000 1.115 98 I CA -0.348 60.724 61.300 -0.380 0.000 1.066 98 I CB 1.725 39.518 38.000 -0.345 0.000 1.221 98 I HN 0.616 nan 8.210 nan 0.000 0.450 99 E N 5.192 125.079 120.200 -0.521 0.000 2.248 99 E HA 0.519 4.871 4.350 0.003 0.000 0.272 99 E C -1.506 174.715 176.600 -0.632 0.000 1.008 99 E CA -0.552 55.564 56.400 -0.473 0.000 0.856 99 E CB 2.366 31.928 29.700 -0.229 0.000 1.120 99 E HN 0.302 nan 8.360 nan 0.000 0.397 100 Y N 0.132 120.415 120.300 -0.027 0.000 2.499 100 Y HA 0.153 4.703 4.550 0.000 0.000 0.347 100 Y C 0.956 176.976 175.900 0.200 0.000 0.987 100 Y CA -0.883 57.279 58.100 0.102 0.000 1.044 100 Y CB 1.316 39.895 38.460 0.198 0.000 1.245 100 Y HN 0.318 nan 8.280 nan 0.000 0.461 101 D N 1.148 121.695 120.400 0.244 0.000 2.117 101 D HA -0.013 4.629 4.640 0.003 0.000 0.197 101 D C -0.165 176.347 176.300 0.353 0.000 0.987 101 D CA 1.734 55.802 54.000 0.114 0.000 0.829 101 D CB 0.278 40.818 40.800 -0.434 0.000 0.961 101 D HN 0.321 nan 8.370 nan 0.000 0.460 102 L N -0.685 120.766 121.223 0.381 0.000 2.422 102 L HA 0.385 4.727 4.340 0.003 0.000 0.264 102 L C -1.275 175.867 176.870 0.454 0.000 0.984 102 L CA -1.057 54.033 54.840 0.417 0.000 0.819 102 L CB 2.715 44.914 42.059 0.233 0.000 1.330 102 L HN -0.209 nan 8.230 nan 0.000 0.410 103 F N 2.933 122.934 119.950 0.085 0.000 2.518 103 F HA 0.687 5.216 4.527 0.003 0.000 0.323 103 F C -1.096 174.716 175.800 0.020 0.000 1.129 103 F CA -1.100 56.806 58.000 -0.156 0.000 0.920 103 F CB 1.738 40.178 39.000 -0.932 0.000 1.160 103 F HN 0.003 nan 8.300 nan 0.000 0.440 104 V N 6.269 126.104 119.914 -0.132 0.000 2.378 104 V HA 0.236 4.357 4.120 0.003 0.000 0.288 104 V C -1.011 174.681 176.094 -0.670 0.000 1.016 104 V CA -0.657 61.482 62.300 -0.268 0.000 0.840 104 V CB 1.161 33.085 31.823 0.168 0.000 0.994 104 V HN 0.785 nan 8.190 nan 0.000 0.431 105 H N 5.768 124.127 119.070 -1.184 0.000 2.581 105 H HA 0.714 5.272 4.556 0.003 0.000 0.308 105 H C -1.067 173.801 175.328 -0.767 0.000 1.040 105 H CA -0.390 54.958 56.048 -1.167 0.000 1.231 105 H CB 0.858 29.400 29.762 -2.034 0.000 1.396 105 H HN 0.574 nan 8.280 nan 0.000 0.467 106 L N 5.506 126.267 121.223 -0.771 0.000 2.365 106 L HA 0.632 4.974 4.340 0.003 0.000 0.273 106 L C -0.241 176.223 176.870 -0.676 0.000 1.000 106 L CA -0.838 53.642 54.840 -0.600 0.000 0.819 106 L CB 2.186 44.029 42.059 -0.360 0.000 1.284 106 L HN 0.584 nan 8.230 nan 0.000 0.418 107 R N 1.215 121.307 120.500 -0.679 0.000 2.740 107 R HA 0.813 5.155 4.340 0.003 0.000 0.273 107 R C -1.728 174.293 176.300 -0.464 0.000 0.998 107 R CA -0.396 55.412 56.100 -0.487 0.000 0.900 107 R CB 2.409 32.519 30.300 -0.316 0.000 1.223 107 R HN 0.716 nan 8.270 nan 0.000 0.466 108 C N 0.794 119.981 119.300 -0.189 0.000 3.289 108 C HA 0.201 4.663 4.460 0.003 0.000 0.354 108 C C -0.411 174.619 174.990 0.067 0.000 1.201 108 C CA -0.626 58.366 59.018 -0.042 0.000 1.199 108 C CB 1.646 29.408 27.740 0.036 0.000 1.511 108 C HN 0.947 nan 8.230 nan 0.000 0.506 109 D N 1.256 121.708 120.400 0.087 0.000 2.349 109 D HA 0.117 4.759 4.640 0.003 0.000 0.224 109 D C 0.489 176.925 176.300 0.226 0.000 1.029 109 D CA 0.857 54.929 54.000 0.119 0.000 0.879 109 D CB 0.180 41.022 40.800 0.070 0.000 0.906 109 D HN 0.407 nan 8.370 nan 0.000 0.528 110 R N -0.146 120.473 120.500 0.199 0.000 2.561 110 R HA 0.201 4.543 4.340 0.003 0.000 0.297 110 R C -0.041 176.326 176.300 0.111 0.000 0.969 110 R CA -0.636 55.561 56.100 0.162 0.000 0.879 110 R CB 1.643 31.977 30.300 0.056 0.000 1.178 110 R HN -0.049 nan 8.270 nan 0.000 0.445 111 Y N 2.642 122.850 120.300 -0.153 0.000 2.397 111 Y HA -0.125 4.426 4.550 0.002 0.000 0.292 111 Y C 1.720 177.533 175.900 -0.145 0.000 1.115 111 Y CA 1.856 59.774 58.100 -0.303 0.000 1.208 111 Y CB 0.345 38.439 38.460 -0.609 0.000 1.046 111 Y HN 0.701 nan 8.280 nan 0.000 0.552 112 D N 0.130 120.589 120.400 0.100 0.000 2.144 112 D HA -0.225 4.417 4.640 0.003 0.000 0.200 112 D C 1.961 178.244 176.300 -0.028 0.000 0.978 112 D CA 1.740 55.771 54.000 0.051 0.000 0.833 112 D CB -0.937 39.880 40.800 0.027 0.000 0.961 112 D HN 0.486 nan 8.370 nan 0.000 0.470 113 I N -0.023 120.486 120.570 -0.101 0.000 2.394 113 I HA -0.164 4.008 4.170 0.003 0.000 0.251 113 I C 2.418 178.441 176.117 -0.156 0.000 1.136 113 I CA 0.568 61.728 61.300 -0.233 0.000 1.425 113 I CB -0.070 37.670 38.000 -0.432 0.000 1.079 113 I HN -0.024 nan 8.210 nan 0.000 0.425 114 L N -0.433 120.722 121.223 -0.114 0.000 2.093 114 L HA -0.227 4.115 4.340 0.003 0.000 0.208 114 L C 2.612 179.398 176.870 -0.140 0.000 1.085 114 L CA 1.254 56.025 54.840 -0.115 0.000 0.755 114 L CB -0.792 41.131 42.059 -0.228 0.000 0.904 114 L HN 0.285 nan 8.230 nan 0.000 0.435 115 H N 0.296 119.210 119.070 -0.261 0.000 2.319 115 H HA -0.233 4.325 4.556 0.003 0.000 0.299 115 H C 2.180 177.455 175.328 -0.089 0.000 1.092 115 H CA 2.048 57.979 56.048 -0.195 0.000 1.302 115 H CB 0.030 29.697 29.762 -0.159 0.000 1.373 115 H HN 0.189 nan 8.280 nan 0.000 0.497 116 L N -0.485 120.767 121.223 0.047 0.000 1.994 116 L HA -0.167 4.175 4.340 0.003 0.000 0.208 116 L C 2.187 179.064 176.870 0.011 0.000 1.071 116 L CA 1.439 56.298 54.840 0.031 0.000 0.745 116 L CB -0.401 41.672 42.059 0.023 0.000 0.892 116 L HN 0.218 nan 8.230 nan 0.000 0.431 117 V N 0.285 120.202 119.914 0.006 0.000 2.295 117 V HA -0.309 3.813 4.120 0.003 0.000 0.246 117 V C 2.836 178.979 176.094 0.082 0.000 1.049 117 V CA 1.702 64.049 62.300 0.079 0.000 1.024 117 V CB -1.115 30.747 31.823 0.065 0.000 0.648 117 V HN 0.638 nan 8.190 nan 0.000 0.447 118 A N 0.431 123.248 122.820 -0.004 0.000 1.859 118 A HA -0.301 4.021 4.320 0.003 0.000 0.217 118 A C 2.084 179.656 177.584 -0.021 0.000 1.198 118 A CA 2.341 54.365 52.037 -0.022 0.000 0.629 118 A CB -0.882 18.042 19.000 -0.127 0.000 0.830 118 A HN 0.584 nan 8.150 nan 0.000 0.446 119 N N -0.135 118.502 118.700 -0.104 0.000 2.037 119 N HA -0.177 4.565 4.740 0.003 0.000 0.196 119 N C 1.700 177.200 175.510 -0.016 0.000 1.034 119 N CA 1.621 54.627 53.050 -0.074 0.000 0.861 119 N CB -0.459 37.973 38.487 -0.092 0.000 1.039 119 N HN 0.466 nan 8.380 nan 0.000 0.427 120 E N 0.766 120.968 120.200 0.004 0.000 2.058 120 E HA -0.086 4.266 4.350 0.003 0.000 0.194 120 E C 2.261 178.819 176.600 -0.070 0.000 0.997 120 E CA 0.516 56.903 56.400 -0.021 0.000 0.801 120 E CB -0.333 29.387 29.700 0.033 0.000 0.746 120 E HN 0.416 nan 8.360 nan 0.000 0.450 121 I N 0.555 121.128 120.570 0.005 0.000 2.226 121 I HA -0.272 3.900 4.170 0.003 0.000 0.245 121 I C 2.639 178.685 176.117 -0.118 0.000 1.100 121 I CA 1.070 62.323 61.300 -0.078 0.000 1.374 121 I CB -0.261 37.769 38.000 0.049 0.000 1.057 121 I HN 0.050 nan 8.210 nan 0.000 0.413 122 S N 0.072 115.811 115.700 0.065 0.000 2.370 122 S HA -0.188 4.284 4.470 0.003 0.000 0.226 122 S C 1.201 175.836 174.600 0.059 0.000 1.033 122 S CA 1.130 59.427 58.200 0.160 0.000 1.011 122 S CB -0.166 63.138 63.200 0.174 0.000 0.852 122 S HN 0.387 nan 8.310 nan 0.000 0.457 126 E N 0.349 120.598 120.200 0.081 0.000 3.148 126 E HA -0.367 3.985 4.350 0.003 0.000 0.342 126 E C 0.493 177.128 176.600 0.058 0.000 1.461 126 E CA 1.814 58.241 56.400 0.046 0.000 1.588 126 E CB -1.860 27.855 29.700 0.026 0.000 1.798 126 E HN 0.286 nan 8.360 nan 0.000 0.512 127 D N 0.455 120.880 120.400 0.042 0.000 2.643 127 D HA 0.554 5.196 4.640 0.003 0.000 0.244 127 D C 1.549 177.865 176.300 0.027 0.000 1.257 127 D CA 0.412 54.433 54.000 0.035 0.000 0.831 127 D CB -0.037 40.778 40.800 0.025 0.000 1.043 127 D HN 0.497 nan 8.370 nan 0.000 0.488 128 L N 0.230 121.472 121.223 0.032 0.000 2.307 128 L HA 0.229 4.571 4.340 0.003 0.000 0.211 128 L C 0.959 177.807 176.870 -0.035 0.000 1.099 128 L CA 0.482 55.328 54.840 0.011 0.000 0.816 128 L CB 0.342 42.422 42.059 0.036 0.000 0.952 128 L HN 0.226 nan 8.230 nan 0.000 0.455 129 V N -4.844 115.033 119.914 -0.062 0.000 3.130 129 V HA 0.560 4.682 4.120 0.003 0.000 0.310 129 V C -0.969 175.139 176.094 0.024 0.000 1.158 129 V CA -0.923 61.319 62.300 -0.095 0.000 1.029 129 V CB 2.480 34.105 31.823 -0.329 0.000 1.057 129 V HN -0.161 nan 8.190 nan 0.000 0.436 130 E N 1.707 121.950 120.200 0.072 0.000 2.179 130 E HA 0.489 4.841 4.350 0.003 0.000 0.275 130 E C -1.005 175.703 176.600 0.180 0.000 0.945 130 E CA -0.734 55.733 56.400 0.112 0.000 0.792 130 E CB 2.271 32.002 29.700 0.051 0.000 1.125 130 E HN 0.789 nan 8.360 nan 0.000 0.397 131 L N 3.642 124.949 121.223 0.140 0.000 2.410 131 L HA 0.026 4.368 4.340 0.003 0.000 0.273 131 L C 0.389 177.177 176.870 -0.136 0.000 1.144 131 L CA 0.448 55.206 54.840 -0.135 0.000 0.863 131 L CB 0.721 42.709 42.059 -0.118 0.000 1.140 131 L HN 0.386 nan 8.230 nan 0.000 0.463 132 V N 2.958 122.742 119.914 -0.216 0.000 2.908 132 V HA 0.323 4.445 4.120 0.003 0.000 0.240 132 V C 0.242 176.242 176.094 -0.157 0.000 1.117 132 V CA 0.346 62.579 62.300 -0.111 0.000 1.133 132 V CB -0.044 31.780 31.823 0.002 0.000 0.857 132 V HN 0.739 nan 8.190 nan 0.000 0.478 133 E N 0.506 120.527 120.200 -0.298 0.000 2.292 133 E HA 0.553 4.905 4.350 0.003 0.000 0.272 133 E C -1.084 175.358 176.600 -0.265 0.000 0.881 133 E CA -0.292 55.948 56.400 -0.266 0.000 0.754 133 E CB 3.080 32.562 29.700 -0.363 0.000 1.201 133 E HN 0.446 nan 8.360 nan 0.000 0.425 134 E N 2.155 122.262 120.200 -0.154 0.000 2.272 134 E HA 0.361 4.713 4.350 0.003 0.000 0.269 134 E C -1.071 175.517 176.600 -0.019 0.000 0.877 134 E CA -0.451 55.887 56.400 -0.102 0.000 0.755 134 E CB 1.360 31.004 29.700 -0.093 0.000 1.192 134 E HN 0.229 nan 8.360 nan 0.000 0.422 135 E N 2.805 123.031 120.200 0.043 0.000 2.408 135 E HA 0.452 4.804 4.350 0.003 0.000 0.275 135 E C -0.973 175.728 176.600 0.167 0.000 0.935 135 E CA -0.849 55.637 56.400 0.144 0.000 0.775 135 E CB 2.036 31.809 29.700 0.123 0.000 1.277 135 E HN 0.473 nan 8.360 nan 0.000 0.455 136 R N 0.369 121.007 120.500 0.230 0.000 2.480 136 R HA 0.586 4.927 4.340 0.003 0.000 0.306 136 R C 0.111 176.637 176.300 0.377 0.000 0.958 136 R CA -0.766 55.439 56.100 0.174 0.000 0.861 136 R CB 2.069 32.481 30.300 0.187 0.000 1.171 136 R HN 0.542 nan 8.270 nan 0.000 0.445 137 G N 2.336 111.300 108.800 0.273 0.000 2.451 137 G HA2 0.625 4.587 3.960 0.003 0.000 0.303 137 G HA3 0.625 4.587 3.960 0.003 0.000 0.303 137 G C -0.797 174.372 174.900 0.449 0.000 1.166 137 G CA -0.411 44.928 45.100 0.398 0.000 0.884 137 G HN 0.491 nan 8.290 nan 0.000 0.514 138 F N -0.886 119.200 119.950 0.225 0.000 2.608 138 F HA 0.640 5.168 4.527 0.002 0.000 0.309 138 F C -0.323 175.560 175.800 0.137 0.000 1.103 138 F CA -1.736 56.370 58.000 0.177 0.000 0.954 138 F CB 1.455 40.592 39.000 0.228 0.000 1.267 138 F HN 0.592 nan 8.300 nan 0.000 0.444 139 R N 2.851 123.427 120.500 0.125 0.000 2.522 139 R HA 0.307 4.649 4.340 0.003 0.000 0.284 139 R C -1.389 175.074 176.300 0.270 0.000 1.032 139 R CA -0.021 56.137 56.100 0.096 0.000 1.049 139 R CB 0.246 30.567 30.300 0.036 0.000 0.956 139 R HN 0.766 nan 8.270 nan 0.000 0.422 143 S N 0.400 116.120 115.700 0.034 0.000 3.628 143 S HA -0.256 4.215 4.470 0.003 0.000 0.373 143 S C 0.243 174.904 174.600 0.103 0.000 0.968 143 S CA 0.490 58.729 58.200 0.066 0.000 1.215 143 S CB -1.150 62.084 63.200 0.057 0.000 0.912 143 S HN 0.644 nan 8.310 nan 0.000 0.495 144 R N 0.580 121.168 120.500 0.147 0.000 2.598 144 R HA 0.572 4.914 4.340 0.003 0.000 0.279 144 R C -0.030 176.432 176.300 0.270 0.000 0.984 144 R CA -1.004 55.228 56.100 0.221 0.000 0.999 144 R CB 0.800 31.244 30.300 0.240 0.000 1.114 144 R HN 0.357 nan 8.270 nan 0.000 0.493 145 D N 0.615 121.144 120.400 0.214 0.000 2.358 145 D HA 0.034 4.676 4.640 0.003 0.000 0.244 145 D C 0.897 177.275 176.300 0.130 0.000 1.163 145 D CA -0.359 53.719 54.000 0.129 0.000 0.945 145 D CB 0.879 41.736 40.800 0.096 0.000 1.152 145 D HN 0.419 nan 8.370 nan 0.000 0.451 146 L N 1.077 122.266 121.223 -0.056 0.000 2.456 146 L HA -0.058 4.283 4.340 0.003 0.000 0.224 146 L C 2.247 179.139 176.870 0.035 0.000 1.148 146 L CA 1.062 55.770 54.840 -0.221 0.000 0.825 146 L CB -0.764 41.112 42.059 -0.305 0.000 0.937 146 L HN 0.638 nan 8.230 nan 0.000 0.450 147 T N -3.580 110.963 114.554 -0.018 0.000 2.977 147 T HA -0.024 4.328 4.350 0.003 0.000 0.271 147 T C 1.612 176.641 174.700 0.547 0.000 1.105 147 T CA 0.799 62.865 62.100 -0.056 0.000 1.116 147 T CB -0.129 68.363 68.868 -0.626 0.000 0.878 147 T HN 0.503 nan 8.240 nan 0.000 0.509 148 G N 0.360 109.427 108.800 0.445 0.000 2.175 148 G HA2 -0.166 3.795 3.960 0.003 0.000 0.244 148 G HA3 -0.166 3.795 3.960 0.003 0.000 0.244 148 G C -0.149 174.857 174.900 0.176 0.000 0.982 148 G CA -0.272 45.048 45.100 0.368 0.000 0.641 148 G HN 0.531 nan 8.290 nan 0.000 0.527 149 F N 0.539 120.596 119.950 0.179 0.000 2.422 149 F HA 0.607 5.136 4.527 0.003 0.000 0.333 149 F C 0.961 176.825 175.800 0.106 0.000 1.095 149 F CA -0.966 57.111 58.000 0.129 0.000 1.038 149 F CB 1.837 40.899 39.000 0.105 0.000 1.156 149 F HN -0.038 nan 8.300 nan 0.000 0.483 150 V N 2.438 122.493 119.914 0.236 0.000 2.529 150 V HA 0.002 4.124 4.120 0.003 0.000 0.292 150 V C -0.259 175.940 176.094 0.174 0.000 1.028 150 V CA 0.116 62.515 62.300 0.166 0.000 1.074 150 V CB 0.645 32.536 31.823 0.114 0.000 0.958 150 V HN 0.586 nan 8.190 nan 0.000 0.481 151 D N 3.200 123.689 120.400 0.147 0.000 2.256 151 D HA 0.624 5.266 4.640 0.003 0.000 0.240 151 D C 0.657 177.023 176.300 0.110 0.000 1.062 151 D CA 0.771 54.851 54.000 0.134 0.000 0.832 151 D CB 1.500 42.378 40.800 0.129 0.000 1.135 151 D HN 0.697 nan 8.370 nan 0.000 0.484 152 G N 2.186 111.050 108.800 0.106 0.000 2.421 152 G HA2 -0.245 3.716 3.960 0.003 0.000 0.188 152 G HA3 -0.245 3.716 3.960 0.003 0.000 0.188 152 G C 1.279 176.227 174.900 0.080 0.000 1.001 152 G CA 0.319 45.472 45.100 0.089 0.000 0.693 152 G HN 0.526 nan 8.290 nan 0.000 0.479 153 T N 1.137 115.740 114.554 0.081 0.000 2.665 153 T HA -0.053 4.299 4.350 0.003 0.000 0.268 153 T C 1.605 176.343 174.700 0.063 0.000 1.035 153 T CA 1.656 63.798 62.100 0.070 0.000 1.151 153 T CB -0.114 68.798 68.868 0.073 0.000 0.862 153 T HN 0.321 nan 8.240 nan 0.000 0.438 154 E N 1.122 121.360 120.200 0.064 0.000 2.444 154 E HA 0.187 4.539 4.350 0.003 0.000 0.191 154 E C 0.117 176.760 176.600 0.072 0.000 1.041 154 E CA -0.228 56.206 56.400 0.058 0.000 0.883 154 E CB -0.232 29.495 29.700 0.044 0.000 1.024 154 E HN 0.317 nan 8.360 nan 0.000 0.470 155 N N 2.429 121.177 118.700 0.079 0.000 2.395 155 N HA 0.028 4.769 4.740 0.003 0.000 0.246 155 N C -2.434 173.139 175.510 0.106 0.000 1.246 155 N CA -1.058 52.046 53.050 0.090 0.000 0.879 155 N CB 0.145 38.679 38.487 0.078 0.000 1.098 155 N HN -0.099 nan 8.380 nan 0.000 0.444 156 P HA 0.024 nan 4.420 nan 0.000 0.267 156 P C -0.473 176.911 177.300 0.141 0.000 1.201 156 P CA 0.501 63.728 63.100 0.212 0.000 0.775 156 P CB 0.547 32.357 31.700 0.183 0.000 0.854 157 K N 1.541 122.031 120.400 0.149 0.000 2.328 157 K HA 0.549 4.871 4.320 0.003 0.000 0.246 157 K C 0.974 177.635 176.600 0.100 0.000 0.955 157 K CA -0.275 56.069 56.287 0.095 0.000 0.817 157 K CB 1.659 34.197 32.500 0.063 0.000 1.208 157 K HN 0.716 nan 8.250 nan 0.000 0.432 158 G N 2.314 111.155 108.800 0.069 0.000 2.672 158 G HA2 -0.369 3.593 3.960 0.003 0.000 0.324 158 G HA3 -0.369 3.593 3.960 0.003 0.000 0.324 158 G C 0.884 175.827 174.900 0.072 0.000 1.286 158 G CA 0.336 45.473 45.100 0.061 0.000 1.004 158 G HN 0.574 nan 8.290 nan 0.000 0.548 159 R N -0.021 120.524 120.500 0.076 0.000 2.189 159 R HA -0.022 4.320 4.340 0.003 0.000 0.218 159 R C 2.216 178.577 176.300 0.101 0.000 1.074 159 R CA 1.697 57.841 56.100 0.072 0.000 0.991 159 R CB -0.897 29.442 30.300 0.064 0.000 0.883 159 R HN 0.751 nan 8.270 nan 0.000 0.457 160 H N 1.231 120.316 119.070 0.025 0.000 2.422 160 H HA -0.039 4.519 4.556 0.003 0.000 0.298 160 H C 1.853 177.199 175.328 0.031 0.000 1.098 160 H CA 1.793 57.858 56.048 0.029 0.000 1.315 160 H CB 0.186 29.967 29.762 0.031 0.000 1.382 160 H HN 0.057 nan 8.280 nan 0.000 0.523 161 R N -0.288 120.235 120.500 0.039 0.000 2.096 161 R HA -0.213 4.129 4.340 0.003 0.000 0.240 161 R C 2.333 178.599 176.300 -0.056 0.000 1.139 161 R CA 1.924 58.015 56.100 -0.015 0.000 0.952 161 R CB -0.222 30.090 30.300 0.019 0.000 0.854 161 R HN 0.365 nan 8.270 nan 0.000 0.436 162 Q N 0.403 120.183 119.800 -0.033 0.000 2.050 162 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 162 Q C 1.969 177.932 176.000 -0.063 0.000 0.980 162 Q CA 1.657 57.438 55.803 -0.037 0.000 0.840 162 Q CB -0.169 28.564 28.738 -0.009 0.000 0.898 162 Q HN 0.260 nan 8.270 nan 0.000 0.424 163 E N -0.538 119.610 120.200 -0.088 0.000 2.097 163 E HA -0.171 4.181 4.350 0.003 0.000 0.196 163 E C 1.666 178.175 176.600 -0.151 0.000 1.000 163 E CA 1.426 57.757 56.400 -0.114 0.000 0.804 163 E CB -0.053 29.561 29.700 -0.143 0.000 0.740 163 E HN 0.185 nan 8.360 nan 0.000 0.454 164 V N -0.004 119.772 119.914 -0.230 0.000 2.407 164 V HA -0.088 4.034 4.120 0.003 0.000 0.245 164 V C 2.173 178.232 176.094 -0.059 0.000 1.041 164 V CA 1.632 63.846 62.300 -0.144 0.000 1.040 164 V CB -0.450 31.281 31.823 -0.153 0.000 0.671 164 V HN 0.440 nan 8.190 nan 0.000 0.455 165 A N -0.663 122.117 122.820 -0.067 0.000 1.935 165 A HA 0.221 4.543 4.320 0.003 0.000 0.214 165 A C 1.127 178.664 177.584 -0.079 0.000 1.178 165 A CA 0.601 52.600 52.037 -0.063 0.000 0.640 165 A CB -0.174 18.778 19.000 -0.081 0.000 0.825 165 A HN 0.440 nan 8.150 nan 0.000 0.447 166 L N 0.998 122.179 121.223 -0.069 0.000 2.309 166 L HA 0.359 4.701 4.340 0.003 0.000 0.282 166 L C -0.414 176.443 176.870 -0.022 0.000 1.036 166 L CA -0.956 53.842 54.840 -0.070 0.000 0.806 166 L CB 1.778 43.803 42.059 -0.056 0.000 1.220 166 L HN -0.039 nan 8.230 nan 0.000 0.429 167 V N 2.368 122.279 119.914 -0.004 0.000 2.872 167 V HA 0.250 4.372 4.120 0.003 0.000 0.307 167 V C 0.899 177.024 176.094 0.052 0.000 1.072 167 V CA 0.410 62.749 62.300 0.065 0.000 1.148 167 V CB 0.890 32.794 31.823 0.135 0.000 0.954 167 V HN 0.998 nan 8.190 nan 0.000 0.490 168 G N 1.823 110.657 108.800 0.056 0.000 3.211 168 G HA2 0.384 4.346 3.960 0.003 0.000 0.167 168 G HA3 0.384 4.346 3.960 0.003 0.000 0.167 168 G C 0.773 175.703 174.900 0.050 0.000 1.212 168 G CA 0.314 45.440 45.100 0.044 0.000 0.928 168 G HN 0.769 nan 8.290 nan 0.000 0.607 169 S N -0.277 115.447 115.700 0.039 0.000 2.607 169 S HA 0.009 4.481 4.470 0.003 0.000 0.224 169 S C 1.467 176.091 174.600 0.040 0.000 0.969 169 S CA 1.201 59.423 58.200 0.037 0.000 0.927 169 S CB 0.011 63.228 63.200 0.028 0.000 0.772 169 S HN 0.516 nan 8.310 nan 0.000 0.533 170 E N 1.941 122.167 120.200 0.044 0.000 2.118 170 E HA -0.049 4.303 4.350 0.003 0.000 0.195 170 E C 0.494 177.127 176.600 0.054 0.000 0.992 170 E CA 1.228 57.654 56.400 0.042 0.000 0.804 170 E CB -0.189 29.535 29.700 0.041 0.000 0.741 170 E HN 0.510 nan 8.360 nan 0.000 0.458 171 D N -1.106 119.340 120.400 0.077 0.000 2.443 171 D HA 0.186 4.828 4.640 0.003 0.000 0.281 171 D C -2.126 174.244 176.300 0.116 0.000 1.210 171 D CA -2.451 51.615 54.000 0.110 0.000 0.875 171 D CB 0.833 41.712 40.800 0.132 0.000 1.125 171 D HN -0.246 nan 8.370 nan 0.000 0.503 172 P HA -0.186 nan 4.420 nan 0.000 0.216 172 P C 1.218 178.515 177.300 -0.006 0.000 1.157 172 P CA 1.021 64.141 63.100 0.034 0.000 0.880 172 P CB 0.349 32.061 31.700 0.020 0.000 0.791 173 E N -1.362 118.804 120.200 -0.057 0.000 2.209 173 E HA -0.169 4.183 4.350 0.003 0.000 0.196 173 E C 0.642 176.933 176.600 -0.515 0.000 0.993 173 E CA 0.972 57.195 56.400 -0.295 0.000 0.819 173 E CB -0.347 29.089 29.700 -0.441 0.000 0.745 173 E HN 0.238 nan 8.360 nan 0.000 0.477 174 F N 0.525 120.456 119.950 -0.031 0.000 2.654 174 F HA 0.266 4.795 4.527 0.003 0.000 0.303 174 F C 0.440 176.259 175.800 0.032 0.000 1.099 174 F CA -0.537 57.431 58.000 -0.052 0.000 1.270 174 F CB 0.354 39.220 39.000 -0.224 0.000 1.024 174 F HN -0.220 nan 8.300 nan 0.000 0.548 175 K N 0.805 121.283 120.400 0.129 0.000 2.489 175 K HA 0.293 4.615 4.320 0.003 0.000 0.278 175 K C 1.313 177.953 176.600 0.067 0.000 1.000 175 K CA 1.281 57.619 56.287 0.086 0.000 1.012 175 K CB 0.171 32.702 32.500 0.050 0.000 0.903 175 K HN 0.448 nan 8.250 nan 0.000 0.485 176 G N 2.172 110.994 108.800 0.037 0.000 2.194 176 G HA2 -0.206 3.756 3.960 0.003 0.000 0.236 176 G HA3 -0.206 3.756 3.960 0.003 0.000 0.236 176 G C 0.280 175.147 174.900 -0.054 0.000 0.987 176 G CA -0.146 44.958 45.100 0.006 0.000 0.635 176 G HN 0.981 nan 8.290 nan 0.000 0.520 177 G N -0.572 108.186 108.800 -0.069 0.000 2.462 177 G HA2 0.692 4.654 3.960 0.003 0.000 0.319 177 G HA3 0.692 4.654 3.960 0.003 0.000 0.319 177 G C -0.353 174.194 174.900 -0.587 0.000 1.171 177 G CA 0.661 45.535 45.100 -0.377 0.000 0.920 177 G HN 1.104 nan 8.290 nan 0.000 0.499 178 S N -1.161 113.940 115.700 -0.998 0.000 2.548 178 S HA 0.599 5.071 4.470 0.003 0.000 0.286 178 S C -1.506 172.572 174.600 -0.869 0.000 1.098 178 S CA -0.625 57.148 58.200 -0.712 0.000 0.930 178 S CB 0.913 63.827 63.200 -0.476 0.000 1.070 178 S HN 0.370 nan 8.310 nan 0.000 0.480 179 Y N 3.093 123.234 120.300 -0.267 0.000 2.365 179 Y HA 0.514 5.066 4.550 0.003 0.000 0.340 179 Y C 0.344 176.147 175.900 -0.162 0.000 1.016 179 Y CA -0.312 57.715 58.100 -0.121 0.000 1.196 179 Y CB 0.610 39.083 38.460 0.021 0.000 1.167 179 Y HN 0.423 nan 8.280 nan 0.000 0.509 180 I N 4.132 124.663 120.570 -0.065 0.000 2.474 180 I HA 0.370 4.542 4.170 0.003 0.000 0.294 180 I C -0.875 175.145 176.117 -0.161 0.000 1.005 180 I CA -0.792 60.494 61.300 -0.023 0.000 1.113 180 I CB 1.678 39.734 38.000 0.094 0.000 1.289 180 I HN 0.624 nan 8.210 nan 0.000 0.436 181 H N 3.740 122.849 119.070 0.064 0.000 2.679 181 H HA 0.627 5.184 4.556 0.003 0.000 0.360 181 H C -1.133 174.223 175.328 0.046 0.000 1.105 181 H CA -0.627 55.394 56.048 -0.044 0.000 1.196 181 H CB 2.427 31.784 29.762 -0.675 0.000 1.636 181 H HN 0.180 nan 8.280 nan 0.000 0.531 182 V N 3.245 123.291 119.914 0.221 0.000 2.531 182 V HA 0.337 4.459 4.120 0.003 0.000 0.301 182 V C -0.675 175.462 176.094 0.072 0.000 1.034 182 V CA -0.782 61.593 62.300 0.124 0.000 0.865 182 V CB 1.743 33.550 31.823 -0.027 0.000 0.995 182 V HN 0.747 nan 8.190 nan 0.000 0.424 183 Q N 3.032 122.940 119.800 0.181 0.000 2.310 183 Q HA 0.407 4.749 4.340 0.003 0.000 0.270 183 Q C -0.773 175.202 176.000 -0.043 0.000 1.025 183 Q CA -0.647 55.150 55.803 -0.009 0.000 0.772 183 Q CB 2.991 31.760 28.738 0.051 0.000 1.253 183 Q HN 0.624 nan 8.270 nan 0.000 0.450 184 K N 3.181 123.460 120.400 -0.202 0.000 2.273 184 K HA 0.185 4.507 4.320 0.003 0.000 0.287 184 K C -1.349 175.177 176.600 -0.123 0.000 1.089 184 K CA -0.122 56.043 56.287 -0.204 0.000 0.909 184 K CB 0.318 32.646 32.500 -0.288 0.000 1.123 184 K HN 0.473 nan 8.250 nan 0.000 0.473 185 Y N 2.130 122.477 120.300 0.079 0.000 2.383 185 Y HA 0.284 4.837 4.550 0.005 0.000 0.344 185 Y C 0.385 176.381 175.900 0.161 0.000 0.986 185 Y CA -0.580 57.599 58.100 0.133 0.000 1.175 185 Y CB 1.595 40.161 38.460 0.176 0.000 1.152 185 Y HN 0.573 nan 8.280 nan 0.000 0.511 186 A N 4.620 127.597 122.820 0.262 0.000 2.279 186 A HA 0.393 4.715 4.320 0.003 0.000 0.306 186 A C -0.803 176.921 177.584 0.234 0.000 1.300 186 A CA -0.649 51.492 52.037 0.174 0.000 0.925 186 A CB -0.300 18.777 19.000 0.129 0.000 1.152 186 A HN 0.709 nan 8.150 nan 0.000 0.544 187 H N 1.531 120.619 119.070 0.031 0.000 2.562 187 H HA 0.187 4.744 4.556 0.003 0.000 0.352 187 H C 0.148 175.478 175.328 0.004 0.000 1.125 187 H CA -0.409 55.630 56.048 -0.016 0.000 1.379 187 H CB 0.786 30.474 29.762 -0.124 0.000 1.464 187 H HN 0.654 nan 8.280 nan 0.000 0.563 188 N N 3.218 122.014 118.700 0.159 0.000 2.767 188 N HA 0.045 4.787 4.740 0.003 0.000 0.238 188 N C 0.723 176.318 175.510 0.141 0.000 1.083 188 N CA -0.046 53.084 53.050 0.133 0.000 0.964 188 N CB -0.194 38.370 38.487 0.129 0.000 1.252 188 N HN 0.532 nan 8.380 nan 0.000 0.512 189 L N 0.934 122.209 121.223 0.087 0.000 2.156 189 L HA -0.134 4.208 4.340 0.003 0.000 0.208 189 L C 2.244 179.153 176.870 0.065 0.000 1.095 189 L CA 0.916 55.758 54.840 0.004 0.000 0.770 189 L CB -0.341 41.732 42.059 0.023 0.000 0.914 189 L HN 0.482 nan 8.230 nan 0.000 0.439 190 S N -0.166 115.612 115.700 0.130 0.000 2.368 190 S HA -0.258 4.214 4.470 0.003 0.000 0.225 190 S C 2.000 176.701 174.600 0.168 0.000 1.030 190 S CA 1.163 59.456 58.200 0.155 0.000 0.999 190 S CB -0.319 62.952 63.200 0.118 0.000 0.844 190 S HN 0.345 nan 8.310 nan 0.000 0.459 191 K N 0.325 120.836 120.400 0.184 0.000 2.026 191 K HA -0.140 4.182 4.320 0.003 0.000 0.208 191 K C 2.132 178.931 176.600 0.332 0.000 1.048 191 K CA 1.378 57.809 56.287 0.239 0.000 0.929 191 K CB -0.381 32.265 32.500 0.243 0.000 0.713 191 K HN 0.693 nan 8.250 nan 0.000 0.439 192 W N 1.378 122.745 121.300 0.112 0.000 2.355 192 W HA -0.221 4.441 4.660 0.003 0.000 0.309 192 W C 1.270 177.753 176.519 -0.060 0.000 1.206 192 W CA 1.370 58.659 57.345 -0.094 0.000 1.284 192 W CB -0.255 29.019 29.460 -0.310 0.000 1.145 192 W HN 0.257 nan 8.180 nan 0.000 0.502 193 H N 0.599 119.758 119.070 0.149 0.000 2.556 193 H HA 0.084 4.642 4.556 0.003 0.000 0.268 193 H C 1.948 177.262 175.328 -0.023 0.000 0.996 193 H CA 0.774 56.844 56.048 0.037 0.000 1.157 193 H CB -0.090 29.762 29.762 0.150 0.000 1.355 193 H HN 0.256 nan 8.280 nan 0.000 0.597 194 R N 0.132 120.683 120.500 0.085 0.000 2.297 194 R HA 0.144 4.486 4.340 0.003 0.000 0.197 194 R C 0.295 176.581 176.300 -0.023 0.000 0.943 194 R CA -0.077 56.050 56.100 0.046 0.000 1.038 194 R CB 0.437 30.779 30.300 0.071 0.000 0.957 194 R HN 0.131 nan 8.270 nan 0.000 0.484 195 L N 3.298 124.444 121.223 -0.129 0.000 2.410 195 L HA 0.154 4.496 4.340 0.003 0.000 0.273 195 L C -1.996 174.776 176.870 -0.163 0.000 1.152 195 L CA -1.912 52.807 54.840 -0.202 0.000 0.855 195 L CB 0.117 41.876 42.059 -0.500 0.000 1.129 195 L HN -0.238 nan 8.230 nan 0.000 0.463 196 P HA -0.057 nan 4.420 nan 0.000 0.268 196 P C 0.542 177.793 177.300 -0.081 0.000 1.208 196 P CA -0.420 62.641 63.100 -0.065 0.000 0.777 196 P CB 0.631 32.311 31.700 -0.033 0.000 0.875 197 L N 3.178 124.375 121.223 -0.043 0.000 2.013 197 L HA -0.242 4.099 4.340 0.003 0.000 0.212 197 L C 2.092 178.978 176.870 0.028 0.000 1.073 197 L CA 2.200 57.033 54.840 -0.012 0.000 0.753 197 L CB -1.112 40.948 42.059 0.001 0.000 0.890 197 L HN 0.230 nan 8.230 nan 0.000 0.432 198 K N -0.002 120.414 120.400 0.027 0.000 2.103 198 K HA -0.175 4.147 4.320 0.003 0.000 0.207 198 K C 1.991 178.624 176.600 0.055 0.000 1.048 198 K CA 1.643 57.967 56.287 0.062 0.000 0.930 198 K CB -0.168 32.356 32.500 0.041 0.000 0.716 198 K HN 0.415 nan 8.250 nan 0.000 0.444 199 K N 0.208 120.601 120.400 -0.011 0.000 2.057 199 K HA -0.148 4.174 4.320 0.003 0.000 0.206 199 K C 2.266 178.790 176.600 -0.126 0.000 1.050 199 K CA 1.595 57.852 56.287 -0.050 0.000 0.935 199 K CB -0.170 32.280 32.500 -0.083 0.000 0.715 199 K HN 0.347 nan 8.250 nan 0.000 0.439 200 Q N 1.048 120.719 119.800 -0.216 0.000 2.030 200 Q HA -0.202 4.139 4.340 0.003 0.000 0.204 200 Q C 2.055 178.056 176.000 0.001 0.000 0.986 200 Q CA 1.627 57.253 55.803 -0.295 0.000 0.843 200 Q CB -0.164 28.510 28.738 -0.107 0.000 0.904 200 Q HN 0.420 nan 8.270 nan 0.000 0.420 201 E N 0.592 120.926 120.200 0.224 0.000 2.110 201 E HA -0.182 4.170 4.350 0.003 0.000 0.193 201 E C 1.459 178.081 176.600 0.037 0.000 0.988 201 E CA 1.066 57.639 56.400 0.288 0.000 0.804 201 E CB -0.001 29.933 29.700 0.391 0.000 0.745 201 E HN 0.309 nan 8.360 nan 0.000 0.458 202 D N 0.239 120.684 120.400 0.075 0.000 2.269 202 D HA -0.042 4.600 4.640 0.003 0.000 0.208 202 D C 1.707 177.959 176.300 -0.080 0.000 0.963 202 D CA 0.601 54.626 54.000 0.041 0.000 0.864 202 D CB 0.093 40.950 40.800 0.094 0.000 0.936 202 D HN 0.175 nan 8.370 nan 0.000 0.505 203 I N -0.227 120.287 120.570 -0.092 0.000 2.480 203 I HA -0.083 4.089 4.170 0.003 0.000 0.251 203 I C 1.958 177.995 176.117 -0.135 0.000 1.124 203 I CA 0.534 61.790 61.300 -0.073 0.000 1.444 203 I CB 0.247 38.239 38.000 -0.013 0.000 1.098 203 I HN -0.075 nan 8.210 nan 0.000 0.428 204 I N -0.091 120.330 120.570 -0.247 0.000 2.480 204 I HA 0.024 4.195 4.170 0.003 0.000 0.251 204 I C 1.646 177.604 176.117 -0.264 0.000 1.124 204 I CA 1.020 62.154 61.300 -0.278 0.000 1.444 204 I CB -0.146 37.524 38.000 -0.550 0.000 1.098 204 I HN 0.381 nan 8.210 nan 0.000 0.428 205 G N 1.599 110.123 108.800 -0.459 0.000 2.131 205 G HA2 -0.219 3.742 3.960 0.003 0.000 0.223 205 G HA3 -0.219 3.742 3.960 0.003 0.000 0.223 205 G C 0.162 174.617 174.900 -0.742 0.000 0.990 205 G CA -0.316 44.320 45.100 -0.773 0.000 0.671 205 G HN 0.349 nan 8.290 nan 0.000 0.521 206 R N -0.298 119.970 120.500 -0.387 0.000 2.774 206 R HA 0.640 4.982 4.340 0.003 0.000 0.272 206 R C 0.332 176.818 176.300 0.311 0.000 1.000 206 R CA -0.307 55.818 56.100 0.041 0.000 0.906 206 R CB 1.112 31.498 30.300 0.144 0.000 1.227 206 R HN 0.334 nan 8.270 nan 0.000 0.468 207 T N -1.394 113.376 114.554 0.360 0.000 2.918 207 T HA 0.107 4.459 4.350 0.003 0.000 0.302 207 T C 1.006 175.788 174.700 0.137 0.000 1.045 207 T CA -0.513 61.757 62.100 0.283 0.000 1.114 207 T CB 1.575 70.550 68.868 0.178 0.000 0.965 207 T HN 0.629 nan 8.240 nan 0.000 0.540 208 K N 0.658 121.002 120.400 -0.094 0.000 1.965 208 K HA -0.129 4.193 4.320 0.003 0.000 0.214 208 K C 2.451 178.864 176.600 -0.312 0.000 1.042 208 K CA 1.075 56.976 56.287 -0.643 0.000 0.950 208 K CB -0.287 31.752 32.500 -0.769 0.000 0.733 208 K HN 0.664 nan 8.250 nan 0.000 0.441 209 Q N 1.094 120.789 119.800 -0.176 0.000 1.993 209 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 209 Q C 1.429 177.400 176.000 -0.048 0.000 0.984 209 Q CA 2.279 58.021 55.803 -0.101 0.000 0.837 209 Q CB -0.226 28.472 28.738 -0.067 0.000 0.902 209 Q HN 0.353 nan 8.270 nan 0.000 0.423 210 D N -0.339 120.050 120.400 -0.019 0.000 2.347 210 D HA -0.058 4.584 4.640 0.003 0.000 0.215 210 D C -0.011 176.307 176.300 0.031 0.000 0.976 210 D CA 0.680 54.684 54.000 0.008 0.000 0.884 210 D CB -0.260 40.550 40.800 0.017 0.000 0.915 210 D HN 0.364 nan 8.370 nan 0.000 0.526 211 N N 0.206 118.931 118.700 0.043 0.000 2.727 211 N HA -0.203 4.539 4.740 0.003 0.000 0.251 211 N C -1.187 174.384 175.510 0.102 0.000 1.040 211 N CA 0.191 53.294 53.050 0.087 0.000 0.712 211 N CB -1.616 36.917 38.487 0.077 0.000 0.912 211 N HN 0.192 nan 8.380 nan 0.000 0.545 212 I N 0.710 121.353 120.570 0.121 0.000 2.315 212 I HA 0.151 4.322 4.170 0.003 0.000 0.291 212 I C 1.007 177.231 176.117 0.178 0.000 1.006 212 I CA -0.672 60.701 61.300 0.122 0.000 1.265 212 I CB 1.197 39.256 38.000 0.099 0.000 1.387 212 I HN 0.240 nan 8.210 nan 0.000 0.475 213 E N 5.727 126.013 120.200 0.143 0.000 2.415 213 E HA 0.008 4.360 4.350 0.003 0.000 0.263 213 E C -0.864 175.884 176.600 0.246 0.000 0.995 213 E CA -0.382 56.111 56.400 0.155 0.000 0.915 213 E CB 0.536 30.293 29.700 0.094 0.000 0.951 213 E HN 0.290 nan 8.360 nan 0.000 0.449 214 Y N 2.775 123.098 120.300 0.038 0.000 2.652 214 Y HA -0.056 4.496 4.550 0.003 0.000 0.344 214 Y C 1.002 176.911 175.900 0.015 0.000 1.254 214 Y CA -0.063 58.053 58.100 0.026 0.000 1.480 214 Y CB 0.296 38.769 38.460 0.022 0.000 1.345 214 Y HN 0.494 nan 8.280 nan 0.000 0.617 215 E N 0.710 120.986 120.200 0.127 0.000 2.398 215 E HA 0.016 4.367 4.350 0.003 0.000 0.263 215 E C 1.127 177.779 176.600 0.086 0.000 1.046 215 E CA 0.112 56.556 56.400 0.072 0.000 0.908 215 E CB 0.775 30.487 29.700 0.020 0.000 0.963 215 E HN 0.677 nan 8.360 nan 0.000 0.431 216 S N 2.328 118.062 115.700 0.057 0.000 2.380 216 S HA -0.251 4.221 4.470 0.003 0.000 0.229 216 S C 1.539 176.165 174.600 0.043 0.000 1.050 216 S CA 1.977 60.204 58.200 0.044 0.000 1.100 216 S CB -0.154 63.060 63.200 0.024 0.000 0.984 216 S HN 0.658 nan 8.310 nan 0.000 0.434 217 E N 1.297 121.515 120.200 0.030 0.000 2.267 217 E HA -0.209 4.143 4.350 0.003 0.000 0.197 217 E C 0.709 177.326 176.600 0.030 0.000 0.998 217 E CA 1.346 57.758 56.400 0.021 0.000 0.830 217 E CB -0.413 29.291 29.700 0.008 0.000 0.751 217 E HN 0.500 nan 8.360 nan 0.000 0.491 218 D N 1.003 121.432 120.400 0.047 0.000 2.327 218 D HA 0.038 4.680 4.640 0.003 0.000 0.205 218 D C 0.128 176.550 176.300 0.204 0.000 0.989 218 D CA 0.170 54.205 54.000 0.059 0.000 0.873 218 D CB 0.122 40.891 40.800 -0.052 0.000 0.955 218 D HN 0.150 nan 8.370 nan 0.000 0.515 219 K N 2.560 123.092 120.400 0.220 0.000 2.430 219 K HA 0.076 4.398 4.320 0.003 0.000 0.280 219 K C -2.393 174.254 176.600 0.078 0.000 1.063 219 K CA -0.986 55.406 56.287 0.174 0.000 1.071 219 K CB 0.448 32.989 32.500 0.068 0.000 0.899 219 K HN -0.007 nan 8.250 nan 0.000 0.473 220 P HA 0.004 nan 4.420 nan 0.000 0.271 220 P C 0.309 177.571 177.300 -0.063 0.000 1.216 220 P CA -0.377 62.715 63.100 -0.013 0.000 0.776 220 P CB 0.584 32.264 31.700 -0.034 0.000 0.881 221 L N 1.935 123.115 121.223 -0.071 0.000 2.353 221 L HA -0.100 4.242 4.340 0.003 0.000 0.220 221 L C 1.883 178.678 176.870 -0.124 0.000 1.133 221 L CA 2.008 56.802 54.840 -0.077 0.000 0.798 221 L CB -1.616 40.409 42.059 -0.056 0.000 0.922 221 L HN 0.462 nan 8.230 nan 0.000 0.445 222 T N -4.636 109.788 114.554 -0.217 0.000 3.163 222 T HA 0.153 4.505 4.350 0.003 0.000 0.252 222 T C 0.746 175.300 174.700 -0.245 0.000 1.056 222 T CA 0.114 62.006 62.100 -0.347 0.000 0.947 222 T CB -0.456 67.897 68.868 -0.858 0.000 1.016 222 T HN 0.262 nan 8.240 nan 0.000 0.554 223 S N 0.212 115.820 115.700 -0.154 0.000 2.586 223 S HA 0.311 4.783 4.470 0.003 0.000 0.274 223 S C 0.910 175.479 174.600 -0.051 0.000 1.281 223 S CA -0.535 57.596 58.200 -0.114 0.000 1.035 223 S CB 1.289 64.400 63.200 -0.148 0.000 0.962 223 S HN 0.313 nan 8.310 nan 0.000 0.512 224 H N 2.357 121.340 119.070 -0.145 0.000 2.321 224 H HA -0.116 4.442 4.556 0.004 0.000 0.295 224 H C 1.386 176.651 175.328 -0.104 0.000 1.102 224 H CA 2.454 58.425 56.048 -0.129 0.000 1.266 224 H CB -0.173 29.492 29.762 -0.161 0.000 1.363 224 H HN 0.630 nan 8.280 nan 0.000 0.492 225 I N 0.272 120.737 120.570 -0.175 0.000 2.676 225 I HA -0.095 4.077 4.170 0.003 0.000 0.259 225 I C 2.225 178.255 176.117 -0.145 0.000 1.194 225 I CA 0.864 62.042 61.300 -0.202 0.000 1.473 225 I CB -0.963 36.960 38.000 -0.128 0.000 1.096 225 I HN 0.176 nan 8.210 nan 0.000 0.443 226 K N 1.337 121.669 120.400 -0.114 0.000 2.116 226 K HA -0.038 4.284 4.320 0.003 0.000 0.203 226 K C 2.149 178.702 176.600 -0.079 0.000 1.052 226 K CA 1.119 57.359 56.287 -0.079 0.000 0.952 226 K CB 0.023 32.484 32.500 -0.065 0.000 0.729 226 K HN 0.017 nan 8.250 nan 0.000 0.446 227 R N 0.018 120.464 120.500 -0.090 0.000 2.119 227 R HA 0.021 4.363 4.340 0.003 0.000 0.222 227 R C 1.819 178.065 176.300 -0.091 0.000 1.088 227 R CA 1.406 57.467 56.100 -0.064 0.000 0.984 227 R CB -0.281 30.003 30.300 -0.026 0.000 0.884 227 R HN 0.312 nan 8.270 nan 0.000 0.447 228 V N -1.407 118.408 119.914 -0.165 0.000 3.483 228 V HA 0.258 4.380 4.120 0.003 0.000 0.301 228 V C 0.408 176.428 176.094 -0.123 0.000 1.389 228 V CA -0.414 61.786 62.300 -0.166 0.000 1.101 228 V CB -0.275 31.380 31.823 -0.280 0.000 0.971 228 V HN 0.009 nan 8.190 nan 0.000 0.434 229 N N 1.951 120.588 118.700 -0.106 0.000 2.527 229 N HA 0.469 5.211 4.740 0.003 0.000 0.236 229 N C -0.966 174.505 175.510 -0.064 0.000 0.999 229 N CA -0.150 52.856 53.050 -0.073 0.000 0.935 229 N CB 1.028 39.480 38.487 -0.060 0.000 1.132 229 N HN 0.506 nan 8.380 nan 0.000 0.511 230 L N 1.939 123.120 121.223 -0.070 0.000 2.303 230 L HA 0.592 4.933 4.340 0.003 0.000 0.266 230 L C 0.139 176.964 176.870 -0.075 0.000 1.011 230 L CA -0.902 53.894 54.840 -0.074 0.000 0.818 230 L CB 1.882 43.886 42.059 -0.091 0.000 1.326 230 L HN 0.202 nan 8.230 nan 0.000 0.435 231 K N 0.241 120.601 120.400 -0.066 0.000 2.375 231 K HA 0.342 4.664 4.320 0.003 0.000 0.249 231 K C -1.278 175.284 176.600 -0.063 0.000 0.942 231 K CA -0.923 55.329 56.287 -0.059 0.000 0.806 231 K CB 2.069 34.546 32.500 -0.038 0.000 1.227 231 K HN 0.642 nan 8.250 nan 0.000 0.430 232 D N 0.737 121.104 120.400 -0.056 0.000 2.414 232 D HA 0.018 4.660 4.640 0.003 0.000 0.259 232 D C 0.993 177.273 176.300 -0.033 0.000 1.269 232 D CA -0.059 53.913 54.000 -0.047 0.000 1.028 232 D CB 0.183 40.965 40.800 -0.030 0.000 1.093 232 D HN 0.596 nan 8.370 nan 0.000 0.545 233 E N -0.825 119.359 120.200 -0.027 0.000 2.463 233 E HA -0.143 4.209 4.350 0.003 0.000 0.201 233 E C 0.988 177.578 176.600 -0.016 0.000 1.045 233 E CA 0.987 57.373 56.400 -0.024 0.000 0.872 233 E CB -0.803 28.884 29.700 -0.022 0.000 0.797 233 E HN 0.452 nan 8.360 nan 0.000 0.538 234 N N -1.444 117.249 118.700 -0.012 0.000 2.177 234 N HA 0.245 4.987 4.740 0.003 0.000 0.218 234 N C 1.246 176.752 175.510 -0.006 0.000 1.182 234 N CA 0.748 53.794 53.050 -0.006 0.000 0.882 234 N CB 1.517 40.004 38.487 0.000 0.000 1.052 234 N HN 0.510 nan 8.380 nan 0.000 0.519 235 G N 0.135 108.928 108.800 -0.012 0.000 2.234 235 G HA2 -0.319 3.643 3.960 0.003 0.000 0.235 235 G HA3 -0.319 3.643 3.960 0.003 0.000 0.235 235 G C 0.485 175.378 174.900 -0.011 0.000 0.997 235 G CA 0.510 45.603 45.100 -0.012 0.000 0.623 235 G HN 0.666 nan 8.290 nan 0.000 0.514 236 K N 1.079 121.475 120.400 -0.006 0.000 2.355 236 K HA 0.727 5.049 4.320 0.003 0.000 0.270 236 K C 0.761 177.354 176.600 -0.012 0.000 1.003 236 K CA 0.615 56.903 56.287 0.002 0.000 0.957 236 K CB 0.338 32.849 32.500 0.019 0.000 0.939 236 K HN 0.990 nan 8.250 nan 0.000 0.482 237 S N -0.309 115.390 115.700 -0.002 0.000 2.549 237 S HA 0.432 4.904 4.470 0.003 0.000 0.283 237 S C 0.550 175.121 174.600 -0.049 0.000 1.320 237 S CA 0.181 58.370 58.200 -0.018 0.000 1.058 237 S CB 0.198 63.404 63.200 0.011 0.000 0.882 237 S HN 1.062 nan 8.310 nan 0.000 0.498 238 I N 2.518 123.007 120.570 -0.135 0.000 2.306 238 I HA 0.593 4.765 4.170 0.003 0.000 0.288 238 I C 0.170 176.142 176.117 -0.242 0.000 1.036 238 I CA -0.681 60.406 61.300 -0.355 0.000 1.221 238 I CB 0.175 37.911 38.000 -0.440 0.000 1.385 238 I HN 0.778 nan 8.210 nan 0.000 0.472 239 E N 4.298 124.444 120.200 -0.090 0.000 2.235 239 E HA 0.880 5.232 4.350 0.003 0.000 0.265 239 E C -0.940 175.799 176.600 0.231 0.000 0.940 239 E CA -0.460 55.996 56.400 0.093 0.000 0.819 239 E CB 2.828 32.610 29.700 0.137 0.000 1.206 239 E HN 0.860 nan 8.360 nan 0.000 0.409 240 I N -1.520 119.164 120.570 0.189 0.000 3.074 240 I HA 0.516 4.688 4.170 0.003 0.000 0.310 240 I C -1.480 174.716 176.117 0.132 0.000 1.153 240 I CA -1.336 60.084 61.300 0.200 0.000 0.993 240 I CB 1.484 39.645 38.000 0.268 0.000 1.237 240 I HN 0.307 nan 8.210 nan 0.000 0.443 241 L N 3.348 124.626 121.223 0.091 0.000 2.277 241 L HA 0.576 4.918 4.340 0.003 0.000 0.284 241 L C -0.360 176.526 176.870 0.026 0.000 1.028 241 L CA 0.004 54.875 54.840 0.052 0.000 0.835 241 L CB 0.661 42.729 42.059 0.016 0.000 1.215 241 L HN 0.588 nan 8.230 nan 0.000 0.425 242 R N 3.419 123.934 120.500 0.024 0.000 2.459 242 R HA 0.405 4.747 4.340 0.003 0.000 0.281 242 R C -0.132 176.142 176.300 -0.043 0.000 1.050 242 R CA -0.442 55.618 56.100 -0.066 0.000 1.055 242 R CB 0.865 31.137 30.300 -0.048 0.000 1.045 242 R HN 0.550 nan 8.270 nan 0.000 0.495 243 Q N 0.722 120.476 119.800 -0.077 0.000 2.115 243 Q HA 0.188 4.530 4.340 0.003 0.000 0.249 243 Q C -0.490 175.545 176.000 0.060 0.000 0.830 243 Q CA -0.040 55.779 55.803 0.027 0.000 1.104 243 Q CB 1.463 30.239 28.738 0.065 0.000 1.207 243 Q HN 0.580 nan 8.270 nan 0.000 0.464 247 Y N -0.940 119.239 120.300 -0.203 0.000 2.638 247 Y HA 0.735 5.286 4.550 0.001 0.000 0.335 247 Y C 0.156 176.208 175.900 0.253 0.000 1.155 247 Y CA 0.102 58.292 58.100 0.151 0.000 1.046 247 Y CB 1.183 39.727 38.460 0.140 0.000 1.303 247 Y HN 1.092 nan 8.280 nan 0.000 0.460 248 G N 1.290 110.204 108.800 0.189 0.000 2.445 248 G HA2 0.434 4.396 3.960 0.003 0.000 0.212 248 G HA3 0.434 4.396 3.960 0.003 0.000 0.212 248 G C -0.388 174.523 174.900 0.018 0.000 1.217 248 G CA 0.325 45.394 45.100 -0.052 0.000 1.002 248 G HN 2.439 nan 8.290 nan 0.000 0.574 249 S N -2.477 113.188 115.700 -0.058 0.000 2.671 249 S HA 0.608 5.080 4.470 0.003 0.000 0.270 249 S C 1.050 175.630 174.600 -0.034 0.000 1.166 249 S CA 0.210 58.394 58.200 -0.027 0.000 0.868 249 S CB 0.403 63.606 63.200 0.005 0.000 1.190 249 S HN 1.323 nan 8.310 nan 0.000 0.494 250 L N 1.201 122.414 121.223 -0.015 0.000 1.994 250 L HA -0.111 4.231 4.340 0.003 0.000 0.208 250 L C 2.980 179.850 176.870 -0.001 0.000 1.071 250 L CA 1.918 56.755 54.840 -0.005 0.000 0.745 250 L CB -1.033 41.028 42.059 0.003 0.000 0.892 250 L HN 0.736 nan 8.230 nan 0.000 0.431 251 K N -0.602 119.802 120.400 0.006 0.000 2.077 251 K HA -0.178 4.144 4.320 0.003 0.000 0.213 251 K C 0.815 177.421 176.600 0.011 0.000 1.051 251 K CA 1.575 57.870 56.287 0.014 0.000 0.929 251 K CB -0.447 32.068 32.500 0.024 0.000 0.715 251 K HN 0.580 nan 8.250 nan 0.000 0.451 252 E N -0.579 119.618 120.200 -0.005 0.000 2.381 252 E HA 0.194 4.546 4.350 0.003 0.000 0.286 252 E C -1.864 174.638 176.600 -0.163 0.000 0.960 252 E CA -0.580 55.805 56.400 -0.025 0.000 0.793 252 E CB 1.506 31.236 29.700 0.051 0.000 1.225 252 E HN 0.344 nan 8.360 nan 0.000 0.420 253 Q N 2.533 122.168 119.800 -0.275 0.000 2.386 253 Q HA 0.731 5.073 4.340 0.003 0.000 0.274 253 Q C -0.930 174.722 176.000 -0.579 0.000 1.011 253 Q CA -0.633 54.828 55.803 -0.571 0.000 0.867 253 Q CB 2.174 30.730 28.738 -0.303 0.000 1.409 253 Q HN 0.681 nan 8.270 nan 0.000 0.395 254 G N 0.890 109.171 108.800 -0.866 0.000 2.565 254 G HA2 0.417 4.379 3.960 0.003 0.000 0.142 254 G HA3 0.417 4.379 3.960 0.003 0.000 0.142 254 G C -2.107 172.491 174.900 -0.503 0.000 1.181 254 G CA -0.205 44.355 45.100 -0.900 0.000 1.066 254 G HN 0.580 nan 8.290 nan 0.000 0.530 258 I N 4.979 125.161 120.570 -0.646 0.000 2.478 258 I HA 0.390 4.561 4.170 0.003 0.000 0.287 258 I C -0.620 175.149 176.117 -0.581 0.000 1.042 258 I CA -0.826 60.251 61.300 -0.372 0.000 1.067 258 I CB 2.002 39.958 38.000 -0.073 0.000 1.233 258 I HN 0.540 nan 8.210 nan 0.000 0.431 259 S N 4.367 119.917 115.700 -0.249 0.000 2.509 259 S HA 0.733 5.205 4.470 0.003 0.000 0.297 259 S C -0.330 174.293 174.600 0.039 0.000 1.118 259 S CA -0.323 57.862 58.200 -0.025 0.000 1.074 259 S CB 1.253 64.638 63.200 0.307 0.000 1.038 259 S HN 0.712 nan 8.310 nan 0.000 0.498 260 T N 1.305 115.877 114.554 0.030 0.000 2.881 260 T HA 0.726 5.078 4.350 0.003 0.000 0.290 260 T C -0.692 174.026 174.700 0.030 0.000 1.000 260 T CA -0.725 61.362 62.100 -0.022 0.000 0.978 260 T CB 0.659 69.459 68.868 -0.113 0.000 0.997 260 T HN 0.766 nan 8.240 nan 0.000 0.443 261 C N 3.795 123.118 119.300 0.038 0.000 3.284 261 C HA 0.595 5.056 4.460 0.003 0.000 0.338 261 C C 1.388 176.435 174.990 0.095 0.000 1.237 261 C CA -0.712 58.347 59.018 0.068 0.000 1.276 261 C CB 1.609 29.425 27.740 0.128 0.000 1.601 261 C HN 1.217 nan 8.230 nan 0.000 0.494 262 R N 1.629 122.157 120.500 0.046 0.000 2.276 262 R HA 0.097 4.439 4.340 0.003 0.000 0.203 262 R C 0.442 176.881 176.300 0.231 0.000 1.017 262 R CA 1.324 57.494 56.100 0.117 0.000 1.010 262 R CB 0.000 30.319 30.300 0.032 0.000 0.900 262 R HN 0.641 nan 8.270 nan 0.000 0.469 263 T N 0.738 115.283 114.554 -0.014 0.000 2.893 263 T HA 0.358 4.709 4.350 0.003 0.000 0.293 263 T C -2.390 172.147 174.700 -0.273 0.000 1.027 263 T CA -2.307 59.641 62.100 -0.253 0.000 0.988 263 T CB 2.239 70.898 68.868 -0.349 0.000 1.043 263 T HN -0.082 nan 8.240 nan 0.000 0.461 264 P HA 0.112 nan 4.420 nan 0.000 0.236 264 P C 0.477 177.787 177.300 0.017 0.000 1.177 264 P CA 0.517 63.564 63.100 -0.088 0.000 0.773 264 P CB 0.134 31.697 31.700 -0.228 0.000 0.878 265 D N -1.725 118.645 120.400 -0.050 0.000 2.323 265 D HA -0.144 4.498 4.640 0.003 0.000 0.209 265 D C 1.704 178.087 176.300 0.138 0.000 0.973 265 D CA 0.646 54.656 54.000 0.017 0.000 0.874 265 D CB -1.331 39.459 40.800 -0.017 0.000 0.930 265 D HN 0.293 nan 8.370 nan 0.000 0.521 266 H N -0.472 118.612 119.070 0.025 0.000 2.267 266 H HA -0.121 4.436 4.556 0.003 0.000 0.297 266 H C 1.742 177.113 175.328 0.071 0.000 1.080 266 H CA 1.373 57.450 56.048 0.049 0.000 1.278 266 H CB -0.283 29.530 29.762 0.085 0.000 1.365 266 H HN 0.168 nan 8.280 nan 0.000 0.489 267 F N 1.942 121.971 119.950 0.131 0.000 2.120 267 F HA -0.234 4.295 4.527 0.002 0.000 0.300 267 F C 2.494 178.250 175.800 -0.074 0.000 1.095 267 F CA 1.856 59.881 58.000 0.040 0.000 1.249 267 F CB -0.221 38.771 39.000 -0.014 0.000 0.995 267 F HN 0.137 nan 8.300 nan 0.000 0.480 268 E N 0.741 120.834 120.200 -0.180 0.000 2.028 268 E HA -0.163 4.189 4.350 0.003 0.000 0.191 268 E C 1.035 177.501 176.600 -0.223 0.000 0.988 268 E CA 0.705 56.922 56.400 -0.305 0.000 0.799 268 E CB -0.071 29.543 29.700 -0.144 0.000 0.755 268 E HN 0.393 nan 8.360 nan 0.000 0.447 272 H N 0.648 119.649 119.070 -0.115 0.000 2.290 272 H HA -0.013 4.546 4.556 0.003 0.000 0.298 272 H C 1.231 176.623 175.328 0.105 0.000 1.087 272 H CA 1.743 57.837 56.048 0.077 0.000 1.291 272 H CB -0.113 29.646 29.762 -0.005 0.000 1.369 272 H HN 0.414 nan 8.280 nan 0.000 0.492 276 F N 1.735 121.575 119.950 -0.184 0.000 2.569 276 F HA 0.587 5.116 4.527 0.003 0.000 0.295 276 F C 1.623 177.423 175.800 -0.000 0.000 1.115 276 F CA 1.323 59.221 58.000 -0.171 0.000 1.450 276 F CB 0.201 38.925 39.000 -0.460 0.000 1.107 276 F HN 0.468 nan 8.300 nan 0.000 0.563 277 G N 1.056 109.982 108.800 0.209 0.000 2.681 277 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 277 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 277 G C 0.257 175.257 174.900 0.166 0.000 1.353 277 G CA 0.007 45.218 45.100 0.184 0.000 0.872 277 G HN 0.290 nan 8.290 nan 0.000 0.557 278 D N -0.105 120.359 120.400 0.107 0.000 2.347 278 D HA 0.336 4.978 4.640 0.003 0.000 0.215 278 D C 1.846 178.188 176.300 0.070 0.000 0.976 278 D CA 1.867 55.910 54.000 0.072 0.000 0.884 278 D CB -0.158 40.663 40.800 0.034 0.000 0.915 278 D HN 2.264 nan 8.370 nan 0.000 0.526 279 G N -0.067 108.786 108.800 0.089 0.000 2.307 279 G HA2 -0.161 3.801 3.960 0.003 0.000 0.210 279 G HA3 -0.161 3.801 3.960 0.003 0.000 0.210 279 G C 0.952 175.885 174.900 0.055 0.000 1.005 279 G CA 0.193 45.334 45.100 0.069 0.000 0.634 279 G HN 0.846 nan 8.290 nan 0.000 0.496 280 A N 0.774 123.623 122.820 0.048 0.000 2.532 280 A HA 0.637 4.958 4.320 0.003 0.000 0.273 280 A C 1.980 179.598 177.584 0.057 0.000 1.342 280 A CA 1.313 53.376 52.037 0.043 0.000 0.929 280 A CB -0.842 18.174 19.000 0.026 0.000 1.051 280 A HN 2.357 nan 8.150 nan 0.000 0.521 281 G N 0.463 109.314 108.800 0.084 0.000 2.273 281 G HA2 -0.235 3.727 3.960 0.003 0.000 0.280 281 G HA3 -0.235 3.727 3.960 0.003 0.000 0.280 281 G C -0.310 174.654 174.900 0.107 0.000 1.047 281 G CA 0.109 45.280 45.100 0.119 0.000 0.869 281 G HN 0.530 nan 8.290 nan 0.000 0.502 282 N N 1.373 120.112 118.700 0.065 0.000 2.589 282 N HA 0.213 4.955 4.740 0.003 0.000 0.232 282 N C 0.761 176.285 175.510 0.022 0.000 1.015 282 N CA -0.156 52.886 53.050 -0.012 0.000 0.931 282 N CB 0.447 38.910 38.487 -0.040 0.000 1.150 282 N HN 0.790 nan 8.380 nan 0.000 0.512 283 H N -0.430 118.693 119.070 0.089 0.000 2.580 283 H HA 0.311 4.869 4.556 0.004 0.000 0.324 283 H C -0.837 174.538 175.328 0.079 0.000 1.436 283 H CA -0.481 55.611 56.048 0.074 0.000 1.464 283 H CB 0.950 30.748 29.762 0.060 0.000 1.752 283 H HN 0.140 nan 8.280 nan 0.000 0.726 284 D N -0.276 120.275 120.400 0.252 0.000 2.380 284 D HA 0.057 4.699 4.640 0.003 0.000 0.230 284 D C 0.565 176.947 176.300 0.137 0.000 1.154 284 D CA -0.161 53.918 54.000 0.131 0.000 0.859 284 D CB -0.197 40.669 40.800 0.111 0.000 1.045 284 D HN 0.529 nan 8.370 nan 0.000 0.495 285 H N 2.296 121.244 119.070 -0.203 0.000 2.561 285 H HA -0.051 4.507 4.556 0.004 0.000 0.278 285 H C 1.010 176.219 175.328 -0.200 0.000 1.014 285 H CA -0.429 55.332 56.048 -0.479 0.000 1.211 285 H CB 0.565 30.195 29.762 -0.219 0.000 1.365 285 H HN 0.304 nan 8.280 nan 0.000 0.594 289 F N 0.395 120.401 119.950 0.092 0.000 2.798 289 F HA 0.317 4.846 4.527 0.003 0.000 0.328 289 F C 0.643 176.417 175.800 -0.044 0.000 1.098 289 F CA 0.213 58.246 58.000 0.055 0.000 1.172 289 F CB 1.969 41.050 39.000 0.137 0.000 1.072 289 F HN -0.086 nan 8.300 nan 0.000 0.555 290 T N -0.537 114.078 114.554 0.101 0.000 2.889 290 T HA 0.615 4.967 4.350 0.003 0.000 0.315 290 T C -1.243 173.572 174.700 0.192 0.000 1.291 290 T CA -0.437 61.758 62.100 0.158 0.000 1.028 290 T CB 1.386 70.346 68.868 0.154 0.000 1.235 290 T HN -0.142 nan 8.240 nan 0.000 0.491 291 S N 1.907 117.732 115.700 0.208 0.000 2.561 291 S HA 0.710 5.182 4.470 0.003 0.000 0.303 291 S C -0.261 174.347 174.600 0.014 0.000 1.110 291 S CA -0.707 57.554 58.200 0.102 0.000 1.034 291 S CB 1.574 64.800 63.200 0.042 0.000 1.010 291 S HN 1.013 nan 8.310 nan 0.000 0.482 292 A N 3.431 126.143 122.820 -0.181 0.000 2.410 292 A HA 0.417 4.739 4.320 0.003 0.000 0.292 292 A C 0.838 178.261 177.584 -0.269 0.000 1.232 292 A CA -0.371 51.355 52.037 -0.520 0.000 0.893 292 A CB -0.467 18.103 19.000 -0.717 0.000 1.131 292 A HN 0.959 nan 8.150 nan 0.000 0.530 293 L N 2.199 123.296 121.223 -0.211 0.000 2.341 293 L HA 0.078 4.420 4.340 0.003 0.000 0.214 293 L C 1.320 178.092 176.870 -0.162 0.000 1.115 293 L CA 1.162 55.922 54.840 -0.132 0.000 0.820 293 L CB -0.374 41.646 42.059 -0.065 0.000 0.944 293 L HN 0.858 nan 8.230 nan 0.000 0.452 294 T N -2.904 111.510 114.554 -0.232 0.000 2.883 294 T HA 0.722 5.074 4.350 0.003 0.000 0.296 294 T C -0.338 174.086 174.700 -0.462 0.000 1.117 294 T CA -0.523 61.421 62.100 -0.259 0.000 1.006 294 T CB 2.503 71.291 68.868 -0.134 0.000 1.191 294 T HN 0.013 nan 8.240 nan 0.000 0.508 295 G N 0.718 109.120 108.800 -0.664 0.000 2.417 295 G HA2 0.537 4.499 3.960 0.003 0.000 0.282 295 G HA3 0.537 4.499 3.960 0.003 0.000 0.282 295 G C -1.181 173.047 174.900 -1.121 0.000 1.388 295 G CA -0.692 43.491 45.100 -1.528 0.000 1.276 295 G HN 0.800 nan 8.290 nan 0.000 0.602 296 S N 0.538 115.913 115.700 -0.542 0.000 2.532 296 S HA 0.721 5.193 4.470 0.003 0.000 0.299 296 S C -0.241 174.244 174.600 -0.192 0.000 1.105 296 S CA -0.658 57.349 58.200 -0.321 0.000 1.018 296 S CB 1.970 64.997 63.200 -0.289 0.000 1.021 296 S HN 0.614 nan 8.310 nan 0.000 0.483 297 S N 2.088 117.631 115.700 -0.262 0.000 2.489 297 S HA 0.838 5.310 4.470 0.003 0.000 0.291 297 S C -1.258 173.016 174.600 -0.544 0.000 1.151 297 S CA -0.447 57.591 58.200 -0.270 0.000 1.082 297 S CB -0.008 63.192 63.200 -0.000 0.000 1.019 297 S HN 0.465 nan 8.310 nan 0.000 0.492 298 F N 2.411 122.372 119.950 0.019 0.000 2.650 298 F HA 0.625 5.153 4.527 0.002 0.000 0.320 298 F C -0.762 175.116 175.800 0.130 0.000 1.091 298 F CA -1.037 57.057 58.000 0.157 0.000 0.962 298 F CB 1.283 40.432 39.000 0.249 0.000 1.363 298 F HN 0.511 nan 8.300 nan 0.000 0.482 299 F N 1.327 121.413 119.950 0.227 0.000 2.518 299 F HA 0.760 5.288 4.527 0.002 0.000 0.323 299 F C -0.689 175.164 175.800 0.088 0.000 1.129 299 F CA -0.947 57.018 58.000 -0.057 0.000 0.920 299 F CB 1.465 40.224 39.000 -0.402 0.000 1.160 299 F HN 0.520 nan 8.300 nan 0.000 0.440 300 A N 8.053 130.565 122.820 -0.513 0.000 2.341 300 A HA 0.659 4.981 4.320 0.003 0.000 0.326 300 A C -2.736 174.564 177.584 -0.472 0.000 1.402 300 A CA -1.613 50.219 52.037 -0.341 0.000 0.957 300 A CB -0.296 18.362 19.000 -0.570 0.000 1.151 300 A HN 0.461 nan 8.150 nan 0.000 0.533 301 P HA 0.230 nan 4.420 nan 0.000 0.277 301 P C 0.489 177.829 177.300 0.067 0.000 1.276 301 P CA -0.384 62.780 63.100 0.107 0.000 0.788 301 P CB 0.499 32.439 31.700 0.400 0.000 1.114 302 S N -0.240 115.533 115.700 0.123 0.000 2.589 302 S HA 0.033 4.504 4.470 0.003 0.000 0.265 302 S C 1.181 175.871 174.600 0.150 0.000 1.342 302 S CA -0.371 57.892 58.200 0.106 0.000 1.005 302 S CB -0.302 62.958 63.200 0.099 0.000 0.909 302 S HN 0.341 nan 8.310 nan 0.000 0.555 303 L N 1.224 122.496 121.223 0.082 0.000 2.046 303 L HA -0.033 4.309 4.340 0.003 0.000 0.208 303 L C 1.731 178.623 176.870 0.036 0.000 1.077 303 L CA 2.112 56.974 54.840 0.037 0.000 0.747 303 L CB -1.264 40.719 42.059 -0.127 0.000 0.896 303 L HN 0.856 nan 8.230 nan 0.000 0.432 304 D N -1.367 119.044 120.400 0.018 0.000 2.117 304 D HA -0.252 4.390 4.640 0.003 0.000 0.197 304 D C 1.916 178.219 176.300 0.005 0.000 0.987 304 D CA 1.598 55.590 54.000 -0.013 0.000 0.829 304 D CB -0.274 40.513 40.800 -0.021 0.000 0.961 304 D HN 0.376 nan 8.370 nan 0.000 0.460 305 F N 1.298 121.227 119.950 -0.035 0.000 2.095 305 F HA -0.123 4.405 4.527 0.003 0.000 0.298 305 F C 1.115 176.944 175.800 0.048 0.000 1.104 305 F CA 0.806 58.789 58.000 -0.028 0.000 1.232 305 F CB -0.335 38.692 39.000 0.045 0.000 0.987 305 F HN -0.198 nan 8.300 nan 0.000 0.475 309 F N 2.058 121.952 119.950 -0.094 0.000 2.518 309 F HA 0.579 5.109 4.527 0.004 0.000 0.323 309 F C 0.864 176.637 175.800 -0.044 0.000 1.129 309 F CA 0.679 58.641 58.000 -0.065 0.000 0.920 309 F CB 1.279 40.254 39.000 -0.043 0.000 1.160 309 F HN 0.295 nan 8.300 nan 0.000 0.440 310 D N 0.000 120.482 120.400 0.136 0.000 6.856 310 D HA 0.000 4.642 4.640 0.003 0.000 0.175 310 D CA 0.000 54.038 54.000 0.063 0.000 0.868 310 D CB 0.000 40.834 40.800 0.057 0.000 0.688 310 D HN 0.000 nan 8.370 nan 0.000 0.683