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 2qiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 G N -0.356 108.491 108.800 0.079 0.000 2.415 2 G HA2 0.499 4.455 3.960 -0.007 0.000 0.269 2 G HA3 0.499 4.455 3.960 -0.007 0.000 0.269 2 G C -0.902 174.110 174.900 0.186 0.000 1.209 2 G CA -0.238 44.929 45.100 0.111 0.000 0.835 2 G HN 0.722 nan 8.290 nan 0.000 0.534 3 F N 2.703 122.660 119.950 0.012 0.000 2.671 3 F HA 0.523 5.046 4.527 -0.007 0.000 0.332 3 F C -0.127 175.709 175.800 0.059 0.000 1.189 3 F CA -1.032 56.968 58.000 0.000 0.000 0.988 3 F CB 1.326 40.299 39.000 -0.046 0.000 1.258 3 F HN 0.282 nan 8.300 nan 0.000 0.471 4 R N 3.735 124.014 120.500 -0.369 0.000 2.778 4 R HA 0.367 4.703 4.340 -0.007 0.000 0.277 4 R C -0.707 175.478 176.300 -0.191 0.000 0.977 4 R CA -1.270 54.717 56.100 -0.189 0.000 0.950 4 R CB 2.088 32.327 30.300 -0.103 0.000 1.165 4 R HN 0.610 nan 8.270 nan 0.000 0.474 5 K N 1.910 122.313 120.400 0.005 0.000 2.307 5 K HA 0.072 4.388 4.320 -0.007 0.000 0.285 5 K C 0.039 176.552 176.600 -0.144 0.000 1.073 5 K CA 0.373 56.609 56.287 -0.085 0.000 0.996 5 K CB 0.294 32.656 32.500 -0.230 0.000 0.994 5 K HN 0.269 nan 8.250 nan 0.000 0.452 6 M N 2.859 122.361 119.600 -0.163 0.000 2.209 6 M HA 0.283 4.758 4.480 -0.007 0.000 0.355 6 M C -0.548 175.577 176.300 -0.291 0.000 1.171 6 M CA -0.203 54.976 55.300 -0.201 0.000 1.069 6 M CB 1.302 33.780 32.600 -0.204 0.000 1.622 6 M HN 0.613 nan 8.290 nan 0.000 0.459 7 A N 3.908 126.583 122.820 -0.243 0.000 2.303 7 A HA 0.665 4.981 4.320 -0.007 0.000 0.317 7 A C -0.855 176.572 177.584 -0.262 0.000 1.149 7 A CA -0.587 51.290 52.037 -0.265 0.000 0.822 7 A CB 0.320 19.232 19.000 -0.147 0.000 1.131 7 A HN 0.728 nan 8.150 nan 0.000 0.493 8 F N 1.317 121.225 119.950 -0.070 0.000 2.553 8 F HA 0.295 4.817 4.527 -0.007 0.000 0.356 8 F C -1.626 174.247 175.800 0.121 0.000 1.142 8 F CA -1.030 56.995 58.000 0.042 0.000 1.322 8 F CB -0.056 39.002 39.000 0.097 0.000 1.126 8 F HN 0.318 nan 8.300 nan 0.000 0.599 9 P HA 0.048 nan 4.420 nan 0.000 0.267 9 P C 0.122 177.574 177.300 0.254 0.000 1.205 9 P CA 0.033 63.261 63.100 0.212 0.000 0.765 9 P CB 0.699 32.492 31.700 0.157 0.000 0.828 10 S N 1.082 116.904 115.700 0.203 0.000 2.575 10 S HA 0.060 4.525 4.470 -0.007 0.000 0.215 10 S C 2.020 176.635 174.600 0.025 0.000 0.966 10 S CA 0.365 58.672 58.200 0.178 0.000 0.911 10 S CB -0.865 62.464 63.200 0.214 0.000 0.780 10 S HN 0.479 nan 8.310 nan 0.000 0.514 11 G N 2.827 111.648 108.800 0.034 0.000 2.529 11 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.219 11 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.219 11 G C 1.457 176.336 174.900 -0.034 0.000 1.177 11 G CA 0.991 46.095 45.100 0.008 0.000 0.773 11 G HN 0.580 nan 8.290 nan 0.000 0.573 12 K N -0.306 120.054 120.400 -0.066 0.000 2.209 12 K HA 0.024 4.340 4.320 -0.007 0.000 0.204 12 K C 2.425 178.952 176.600 -0.122 0.000 1.048 12 K CA 0.898 57.130 56.287 -0.091 0.000 0.940 12 K CB -0.008 32.428 32.500 -0.108 0.000 0.729 12 K HN 0.307 nan 8.250 nan 0.000 0.451 13 V N 0.793 120.580 119.914 -0.212 0.000 2.685 13 V HA -0.098 4.018 4.120 -0.007 0.000 0.244 13 V C 1.741 177.792 176.094 -0.072 0.000 1.054 13 V CA 1.089 63.270 62.300 -0.199 0.000 1.076 13 V CB -0.174 31.303 31.823 -0.577 0.000 0.725 13 V HN 0.237 nan 8.190 nan 0.000 0.467 14 E N 1.132 121.303 120.200 -0.048 0.000 2.097 14 E HA -0.222 4.124 4.350 -0.007 0.000 0.196 14 E C 2.206 178.819 176.600 0.021 0.000 1.000 14 E CA 1.498 57.903 56.400 0.008 0.000 0.804 14 E CB -0.478 29.236 29.700 0.023 0.000 0.740 14 E HN 0.626 nan 8.360 nan 0.000 0.454 15 G N -0.187 108.614 108.800 0.003 0.000 2.586 15 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.215 15 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.215 15 G C 1.169 176.074 174.900 0.008 0.000 1.128 15 G CA 0.668 45.770 45.100 0.005 0.000 0.774 15 G HN 0.299 nan 8.290 nan 0.000 0.543 16 C N 0.417 119.726 119.300 0.016 0.000 3.183 16 C HA 0.451 4.907 4.460 -0.007 0.000 0.285 16 C C 0.523 175.578 174.990 0.108 0.000 1.313 16 C CA -0.878 58.161 59.018 0.034 0.000 1.711 16 C CB -0.692 27.023 27.740 -0.042 0.000 2.135 16 C HN 0.235 nan 8.230 nan 0.000 0.651 17 M N 2.431 122.086 119.600 0.091 0.000 2.180 17 M HA 0.480 4.956 4.480 -0.007 0.000 0.358 17 M C -0.092 176.267 176.300 0.099 0.000 1.233 17 M CA 0.195 55.540 55.300 0.074 0.000 1.114 17 M CB 0.515 33.145 32.600 0.051 0.000 1.594 17 M HN 0.205 nan 8.290 nan 0.000 0.467 18 V N 1.162 121.110 119.914 0.058 0.000 3.160 18 V HA 0.652 4.768 4.120 -0.007 0.000 0.310 18 V C -0.926 175.155 176.094 -0.021 0.000 1.181 18 V CA -1.063 61.243 62.300 0.010 0.000 1.047 18 V CB 2.089 33.877 31.823 -0.059 0.000 1.068 18 V HN 0.857 nan 8.190 nan 0.000 0.441 19 Q N 0.612 120.390 119.800 -0.036 0.000 2.256 19 Q HA 0.753 5.089 4.340 -0.007 0.000 0.257 19 Q C -1.722 174.250 176.000 -0.046 0.000 0.936 19 Q CA -0.611 55.176 55.803 -0.027 0.000 0.903 19 Q CB 2.060 30.793 28.738 -0.009 0.000 1.263 19 Q HN 0.792 nan 8.270 nan 0.000 0.440 20 V N 3.271 123.166 119.914 -0.032 0.000 2.531 20 V HA 0.501 4.617 4.120 -0.007 0.000 0.301 20 V C -0.710 175.395 176.094 0.018 0.000 1.034 20 V CA -0.561 61.727 62.300 -0.021 0.000 0.865 20 V CB 2.111 33.904 31.823 -0.050 0.000 0.995 20 V HN 0.896 nan 8.190 nan 0.000 0.424 21 T N 2.750 117.328 114.554 0.041 0.000 2.876 21 T HA 0.547 4.893 4.350 -0.007 0.000 0.289 21 T C -0.969 173.759 174.700 0.046 0.000 1.014 21 T CA -0.505 61.618 62.100 0.039 0.000 0.986 21 T CB 1.637 70.514 68.868 0.015 0.000 1.021 21 T HN 0.768 nan 8.240 nan 0.000 0.458 22 C N 2.972 122.282 119.300 0.016 0.000 2.789 22 C HA 0.701 5.157 4.460 -0.007 0.000 0.367 22 C C 1.091 176.049 174.990 -0.053 0.000 1.062 22 C CA 0.887 59.867 59.018 -0.063 0.000 1.297 22 C CB -0.702 27.022 27.740 -0.026 0.000 1.794 22 C HN 1.398 nan 8.230 nan 0.000 0.474 23 G N 5.200 113.955 108.800 -0.076 0.000 2.561 23 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.289 23 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.289 23 G C 0.739 175.626 174.900 -0.021 0.000 1.169 23 G CA 1.063 46.133 45.100 -0.049 0.000 0.980 23 G HN 1.847 nan 8.290 nan 0.000 0.550 24 T N -2.104 112.445 114.554 -0.008 0.000 3.186 24 T HA 0.519 4.865 4.350 -0.007 0.000 0.257 24 T C 0.538 175.250 174.700 0.019 0.000 1.029 24 T CA 1.151 63.254 62.100 0.004 0.000 0.916 24 T CB 0.266 69.136 68.868 0.003 0.000 1.041 24 T HN 0.759 nan 8.240 nan 0.000 0.562 25 T N 2.938 117.508 114.554 0.026 0.000 2.756 25 T HA 0.507 4.853 4.350 -0.007 0.000 0.290 25 T C -0.385 174.345 174.700 0.049 0.000 0.985 25 T CA -0.368 61.761 62.100 0.048 0.000 0.955 25 T CB 1.369 70.279 68.868 0.070 0.000 0.930 25 T HN 0.224 nan 8.240 nan 0.000 0.451 26 T N 5.001 119.586 114.554 0.052 0.000 2.855 26 T HA 0.762 5.108 4.350 -0.007 0.000 0.281 26 T C -0.564 174.166 174.700 0.051 0.000 1.007 26 T CA -0.761 61.366 62.100 0.046 0.000 1.009 26 T CB 1.020 69.914 68.868 0.043 0.000 0.983 26 T HN 0.497 nan 8.240 nan 0.000 0.455 27 L N 0.074 121.312 121.223 0.026 0.000 2.828 27 L HA 0.692 5.028 4.340 -0.007 0.000 0.264 27 L C -1.022 175.832 176.870 -0.027 0.000 1.106 27 L CA -1.158 53.685 54.840 0.005 0.000 0.955 27 L CB 0.612 42.662 42.059 -0.016 0.000 1.558 27 L HN 0.339 nan 8.230 nan 0.000 0.386 28 N N -0.340 118.327 118.700 -0.055 0.000 2.508 28 N HA 0.711 5.447 4.740 -0.007 0.000 0.285 28 N C -0.486 174.970 175.510 -0.089 0.000 1.144 28 N CA 0.136 53.151 53.050 -0.059 0.000 0.978 28 N CB 1.833 40.286 38.487 -0.057 0.000 1.180 28 N HN 1.011 nan 8.380 nan 0.000 0.484 29 G N -0.097 108.661 108.800 -0.069 0.000 2.642 29 G HA2 0.538 4.493 3.960 -0.007 0.000 0.293 29 G HA3 0.538 4.493 3.960 -0.007 0.000 0.293 29 G C -1.604 173.275 174.900 -0.035 0.000 1.341 29 G CA -0.435 44.620 45.100 -0.075 0.000 0.916 29 G HN 0.371 nan 8.290 nan 0.000 0.474 30 L N 0.582 121.791 121.223 -0.024 0.000 2.287 30 L HA 0.702 5.037 4.340 -0.007 0.000 0.287 30 L C -1.391 175.560 176.870 0.134 0.000 1.022 30 L CA -0.960 53.861 54.840 -0.031 0.000 0.814 30 L CB 1.268 43.174 42.059 -0.255 0.000 1.217 30 L HN 0.562 nan 8.230 nan 0.000 0.420 31 W N 8.020 129.266 121.300 -0.091 0.000 2.282 31 W HA 0.577 5.232 4.660 -0.007 0.000 0.322 31 W C -1.850 174.624 176.519 -0.075 0.000 1.011 31 W CA -1.316 55.993 57.345 -0.059 0.000 1.392 31 W CB 0.533 29.960 29.460 -0.054 0.000 1.215 31 W HN 0.347 nan 8.180 nan 0.000 0.394 32 L N 8.032 129.277 121.223 0.037 0.000 2.325 32 L HA 0.296 4.632 4.340 -0.007 0.000 0.281 32 L C 0.611 177.455 176.870 -0.043 0.000 1.004 32 L CA -0.732 54.006 54.840 -0.169 0.000 0.823 32 L CB 1.557 43.398 42.059 -0.363 0.000 1.236 32 L HN 0.398 nan 8.230 nan 0.000 0.415 33 D N 1.798 122.112 120.400 -0.144 0.000 3.771 33 D HA -0.288 4.348 4.640 -0.007 0.000 0.145 33 D C 0.408 176.722 176.300 0.022 0.000 0.892 33 D CA 2.068 56.030 54.000 -0.063 0.000 1.080 33 D CB -0.300 40.534 40.800 0.057 0.000 0.498 33 D HN 0.922 nan 8.370 nan 0.000 0.499 34 D N 0.839 121.317 120.400 0.130 0.000 2.525 34 D HA 0.154 4.790 4.640 -0.007 0.000 0.229 34 D C -0.438 175.958 176.300 0.160 0.000 1.202 34 D CA 0.045 54.175 54.000 0.216 0.000 0.828 34 D CB -0.074 40.805 40.800 0.133 0.000 1.008 34 D HN 0.143 nan 8.370 nan 0.000 0.493 35 T N -0.424 114.228 114.554 0.163 0.000 2.876 35 T HA 0.487 4.832 4.350 -0.007 0.000 0.289 35 T C -0.492 174.213 174.700 0.008 0.000 1.014 35 T CA -0.628 61.451 62.100 -0.034 0.000 0.986 35 T CB 2.571 71.326 68.868 -0.190 0.000 1.021 35 T HN -0.120 nan 8.240 nan 0.000 0.458 36 V N 3.310 123.108 119.914 -0.193 0.000 2.409 36 V HA 0.445 4.561 4.120 -0.007 0.000 0.291 36 V C -1.273 174.638 176.094 -0.306 0.000 1.020 36 V CA -0.904 61.315 62.300 -0.136 0.000 0.848 36 V CB 0.897 32.613 31.823 -0.177 0.000 0.990 36 V HN 0.826 nan 8.190 nan 0.000 0.430 37 Y N 3.755 123.978 120.300 -0.127 0.000 2.361 37 Y HA 0.701 5.247 4.550 -0.007 0.000 0.332 37 Y C 0.495 176.264 175.900 -0.218 0.000 1.101 37 Y CA -0.462 57.529 58.100 -0.182 0.000 1.137 37 Y CB 1.784 40.111 38.460 -0.220 0.000 1.207 37 Y HN 0.880 nan 8.280 nan 0.000 0.463 38 C N 1.317 120.550 119.300 -0.112 0.000 3.312 38 C HA 0.602 5.058 4.460 -0.007 0.000 0.332 38 C C -3.124 171.702 174.990 -0.274 0.000 1.340 38 C CA -2.675 56.222 59.018 -0.201 0.000 1.265 38 C CB 1.557 29.180 27.740 -0.195 0.000 1.563 38 C HN 0.511 nan 8.230 nan 0.000 0.471 39 P HA 0.202 nan 4.420 nan 0.000 0.264 39 P C 0.824 177.884 177.300 -0.400 0.000 1.193 39 P CA 0.182 62.905 63.100 -0.628 0.000 0.763 39 P CB 0.447 31.416 31.700 -1.219 0.000 0.810 40 R N 4.601 124.959 120.500 -0.237 0.000 2.193 40 R HA -0.174 4.162 4.340 -0.007 0.000 0.229 40 R C 1.633 177.976 176.300 0.072 0.000 1.110 40 R CA 1.385 57.413 56.100 -0.121 0.000 0.988 40 R CB -1.016 29.155 30.300 -0.216 0.000 0.871 40 R HN 0.630 nan 8.270 nan 0.000 0.458 41 H N 1.120 120.263 119.070 0.122 0.000 2.567 41 H HA 0.022 4.574 4.556 -0.007 0.000 0.276 41 H C 1.443 176.863 175.328 0.153 0.000 1.016 41 H CA 0.749 56.961 56.048 0.273 0.000 1.186 41 H CB -0.028 29.884 29.762 0.251 0.000 1.351 41 H HN 0.210 nan 8.280 nan 0.000 0.605 42 V N 1.411 121.394 119.914 0.115 0.000 2.568 42 V HA -0.279 3.836 4.120 -0.007 0.000 0.253 42 V C 2.646 178.844 176.094 0.175 0.000 1.072 42 V CA 1.767 64.152 62.300 0.141 0.000 1.084 42 V CB -1.103 30.782 31.823 0.105 0.000 0.676 42 V HN 0.650 nan 8.190 nan 0.000 0.469 43 I N -2.154 118.547 120.570 0.218 0.000 3.428 43 I HA 0.158 4.324 4.170 -0.007 0.000 0.286 43 I C 1.164 177.339 176.117 0.096 0.000 1.287 43 I CA -0.173 61.224 61.300 0.162 0.000 1.396 43 I CB -0.702 37.427 38.000 0.216 0.000 1.062 43 I HN 0.195 nan 8.210 nan 0.000 0.471 44 C N 2.239 121.616 119.300 0.128 0.000 2.595 44 C HA 0.561 5.017 4.460 -0.007 0.000 0.384 44 C C 1.086 176.089 174.990 0.023 0.000 1.289 44 C CA 0.082 59.125 59.018 0.042 0.000 2.372 44 C CB 0.804 28.580 27.740 0.060 0.000 2.593 44 C HN 0.656 nan 8.230 nan 0.000 0.639 45 T N -1.532 113.015 114.554 -0.012 0.000 2.887 45 T HA 0.607 4.953 4.350 -0.007 0.000 0.292 45 T C 0.829 175.519 174.700 -0.017 0.000 1.087 45 T CA -0.019 62.074 62.100 -0.012 0.000 1.009 45 T CB 1.317 70.172 68.868 -0.021 0.000 1.203 45 T HN 0.954 nan 8.240 nan 0.000 0.518 46 A N 1.089 123.901 122.820 -0.013 0.000 1.886 46 A HA -0.297 4.019 4.320 -0.007 0.000 0.240 46 A C 2.153 179.726 177.584 -0.019 0.000 1.875 46 A CA 2.599 54.628 52.037 -0.013 0.000 0.760 46 A CB -1.328 17.665 19.000 -0.010 0.000 0.849 46 A HN 0.915 nan 8.150 nan 0.000 0.505 47 E N -0.322 119.864 120.200 -0.023 0.000 2.051 47 E HA -0.119 4.227 4.350 -0.007 0.000 0.189 47 E C 1.188 177.767 176.600 -0.035 0.000 0.979 47 E CA 1.204 57.589 56.400 -0.026 0.000 0.803 47 E CB -0.525 29.160 29.700 -0.025 0.000 0.761 47 E HN 0.927 nan 8.360 nan 0.000 0.451 48 D N -0.386 119.985 120.400 -0.047 0.000 2.396 48 D HA -0.058 4.577 4.640 -0.007 0.000 0.255 48 D C 1.336 177.589 176.300 -0.079 0.000 1.224 48 D CA 0.236 54.193 54.000 -0.071 0.000 0.894 48 D CB -0.342 40.402 40.800 -0.094 0.000 0.939 48 D HN 0.120 nan 8.370 nan 0.000 0.506 49 M N -0.019 119.551 119.600 -0.049 0.000 2.357 49 M HA 0.031 4.506 4.480 -0.007 0.000 0.266 49 M C 1.689 177.974 176.300 -0.024 0.000 1.095 49 M CA 0.508 55.787 55.300 -0.036 0.000 1.156 49 M CB 0.015 32.597 32.600 -0.029 0.000 1.365 49 M HN 0.206 nan 8.290 nan 0.000 0.447 50 L N -1.086 120.123 121.223 -0.024 0.000 2.418 50 L HA 0.122 4.458 4.340 -0.007 0.000 0.218 50 L C 0.218 177.080 176.870 -0.013 0.000 1.125 50 L CA 1.668 56.500 54.840 -0.013 0.000 0.835 50 L CB -0.956 41.096 42.059 -0.012 0.000 0.953 50 L HN 0.268 nan 8.230 nan 0.000 0.454 51 N N 0.744 119.425 118.700 -0.032 0.000 2.604 51 N HA 0.270 5.006 4.740 -0.007 0.000 0.284 51 N C -2.786 172.679 175.510 -0.075 0.000 1.716 51 N CA -0.931 52.098 53.050 -0.035 0.000 0.859 51 N CB 0.577 39.048 38.487 -0.028 0.000 1.403 51 N HN 0.214 nan 8.380 nan 0.000 0.501 52 P HA 0.187 nan 4.420 nan 0.000 0.280 52 P C -0.699 176.435 177.300 -0.277 0.000 1.244 52 P CA -0.132 62.783 63.100 -0.308 0.000 0.784 52 P CB 0.772 32.090 31.700 -0.637 0.000 0.913 53 N N 2.666 121.240 118.700 -0.210 0.000 2.500 53 N HA 0.071 4.807 4.740 -0.007 0.000 0.236 53 N C 0.393 175.840 175.510 -0.105 0.000 1.022 53 N CA -0.246 52.748 53.050 -0.093 0.000 0.935 53 N CB 0.238 38.704 38.487 -0.035 0.000 1.147 53 N HN 0.289 nan 8.380 nan 0.000 0.512 54 Y N 1.597 121.921 120.300 0.040 0.000 2.373 54 Y HA -0.073 4.473 4.550 -0.007 0.000 0.293 54 Y C 2.318 178.246 175.900 0.047 0.000 1.129 54 Y CA 0.838 58.969 58.100 0.051 0.000 1.226 54 Y CB 0.259 38.755 38.460 0.061 0.000 1.000 54 Y HN 0.603 nan 8.280 nan 0.000 0.549 55 E N 0.365 120.666 120.200 0.169 0.000 2.047 55 E HA -0.243 4.102 4.350 -0.007 0.000 0.191 55 E C 1.437 178.081 176.600 0.073 0.000 0.987 55 E CA 1.508 57.973 56.400 0.108 0.000 0.799 55 E CB -0.064 29.682 29.700 0.077 0.000 0.752 55 E HN 0.416 nan 8.360 nan 0.000 0.449 56 D N -0.040 120.386 120.400 0.044 0.000 2.097 56 D HA -0.105 4.531 4.640 -0.007 0.000 0.197 56 D C 2.110 178.418 176.300 0.014 0.000 0.984 56 D CA 0.845 54.857 54.000 0.019 0.000 0.826 56 D CB 0.002 40.800 40.800 -0.003 0.000 0.973 56 D HN 0.143 nan 8.370 nan 0.000 0.460 57 L N -0.153 121.073 121.223 0.003 0.000 2.131 57 L HA -0.119 4.217 4.340 -0.007 0.000 0.210 57 L C 2.231 179.130 176.870 0.048 0.000 1.092 57 L CA 0.418 55.257 54.840 -0.002 0.000 0.759 57 L CB -0.251 41.776 42.059 -0.052 0.000 0.903 57 L HN 0.192 nan 8.230 nan 0.000 0.435 58 L N -0.434 120.851 121.223 0.104 0.000 2.131 58 L HA -0.092 4.244 4.340 -0.007 0.000 0.206 58 L C 2.213 179.162 176.870 0.133 0.000 1.087 58 L CA 1.252 56.184 54.840 0.153 0.000 0.767 58 L CB -0.258 41.925 42.059 0.207 0.000 0.917 58 L HN 0.053 nan 8.230 nan 0.000 0.441 59 I N 0.001 120.627 120.570 0.094 0.000 2.399 59 I HA -0.284 3.882 4.170 -0.007 0.000 0.254 59 I C 2.207 178.353 176.117 0.049 0.000 1.146 59 I CA 1.470 62.815 61.300 0.074 0.000 1.412 59 I CB -0.282 37.745 38.000 0.045 0.000 1.076 59 I HN 0.251 nan 8.210 nan 0.000 0.432 60 R N 0.438 120.951 120.500 0.021 0.000 2.323 60 R HA 0.063 4.399 4.340 -0.007 0.000 0.198 60 R C 0.070 176.333 176.300 -0.062 0.000 0.988 60 R CA 0.279 56.369 56.100 -0.017 0.000 1.041 60 R CB -0.161 30.122 30.300 -0.028 0.000 0.926 60 R HN 0.194 nan 8.270 nan 0.000 0.476 61 K N 1.073 121.438 120.400 -0.057 0.000 2.208 61 K HA 0.312 4.627 4.320 -0.007 0.000 0.247 61 K C 0.013 176.511 176.600 -0.170 0.000 0.953 61 K CA -0.408 55.761 56.287 -0.198 0.000 0.837 61 K CB 2.104 34.426 32.500 -0.296 0.000 1.131 61 K HN -0.039 nan 8.250 nan 0.000 0.431 62 S N 0.104 115.590 115.700 -0.356 0.000 2.726 62 S HA 0.289 4.755 4.470 -0.007 0.000 0.308 62 S C 0.717 175.103 174.600 -0.357 0.000 1.115 62 S CA -0.801 57.226 58.200 -0.288 0.000 0.965 62 S CB 0.904 63.874 63.200 -0.382 0.000 1.145 62 S HN 0.441 nan 8.310 nan 0.000 0.532 63 N N 1.673 120.316 118.700 -0.095 0.000 2.334 63 N HA -0.154 4.582 4.740 -0.007 0.000 0.187 63 N C 1.378 176.903 175.510 0.026 0.000 1.016 63 N CA 1.694 54.768 53.050 0.040 0.000 0.879 63 N CB -0.716 37.860 38.487 0.149 0.000 0.965 63 N HN 0.880 nan 8.380 nan 0.000 0.438 64 H N -2.558 116.495 119.070 -0.028 0.000 2.551 64 H HA 0.364 4.916 4.556 -0.007 0.000 0.271 64 H C 0.903 176.148 175.328 -0.138 0.000 0.984 64 H CA 0.039 56.055 56.048 -0.053 0.000 1.164 64 H CB 0.083 29.821 29.762 -0.041 0.000 1.437 64 H HN -0.073 nan 8.280 nan 0.000 0.550 65 S N 0.435 115.836 115.700 -0.499 0.000 2.447 65 S HA 0.018 4.483 4.470 -0.007 0.000 0.233 65 S C -0.050 174.163 174.600 -0.645 0.000 1.006 65 S CA 0.523 58.355 58.200 -0.614 0.000 0.957 65 S CB -0.227 62.436 63.200 -0.894 0.000 0.773 65 S HN 0.251 nan 8.310 nan 0.000 0.507 66 F N 1.104 120.964 119.950 -0.149 0.000 2.411 66 F HA 0.532 5.055 4.527 -0.007 0.000 0.352 66 F C -0.338 175.408 175.800 -0.090 0.000 1.123 66 F CA -1.186 56.740 58.000 -0.124 0.000 1.044 66 F CB 0.981 39.886 39.000 -0.159 0.000 1.135 66 F HN -0.093 nan 8.300 nan 0.000 0.461 67 L N 5.151 126.422 121.223 0.081 0.000 2.272 67 L HA 0.778 5.114 4.340 -0.007 0.000 0.289 67 L C -1.253 175.613 176.870 -0.006 0.000 1.032 67 L CA -0.345 54.508 54.840 0.021 0.000 0.810 67 L CB 1.077 43.136 42.059 0.001 0.000 1.205 67 L HN 0.390 nan 8.230 nan 0.000 0.422 68 V N 5.375 125.255 119.914 -0.057 0.000 2.483 68 V HA 0.471 4.586 4.120 -0.007 0.000 0.297 68 V C -0.673 175.324 176.094 -0.161 0.000 1.027 68 V CA -0.513 61.712 62.300 -0.125 0.000 0.855 68 V CB 1.623 33.327 31.823 -0.198 0.000 0.995 68 V HN 0.783 nan 8.190 nan 0.000 0.424 69 Q N 3.648 123.366 119.800 -0.136 0.000 2.333 69 Q HA 0.755 5.091 4.340 -0.007 0.000 0.268 69 Q C -0.461 175.467 176.000 -0.119 0.000 1.007 69 Q CA -0.596 55.138 55.803 -0.116 0.000 0.810 69 Q CB 2.646 31.351 28.738 -0.055 0.000 1.264 69 Q HN 0.799 nan 8.270 nan 0.000 0.452 70 A N 2.392 125.127 122.820 -0.143 0.000 2.280 70 A HA 0.726 5.042 4.320 -0.007 0.000 0.320 70 A C 0.813 178.415 177.584 0.030 0.000 1.366 70 A CA 0.400 52.411 52.037 -0.043 0.000 0.938 70 A CB 0.019 18.979 19.000 -0.068 0.000 1.157 70 A HN 0.966 nan 8.150 nan 0.000 0.536 71 G N 3.327 112.155 108.800 0.047 0.000 2.536 71 G HA2 -0.405 3.551 3.960 -0.007 0.000 0.280 71 G HA3 -0.405 3.551 3.960 -0.007 0.000 0.280 71 G C 0.772 175.686 174.900 0.023 0.000 1.152 71 G CA 1.068 46.195 45.100 0.045 0.000 0.970 71 G HN 1.694 nan 8.290 nan 0.000 0.549 72 N N -0.753 117.959 118.700 0.021 0.000 2.322 72 N HA 0.336 5.072 4.740 -0.007 0.000 0.181 72 N C 0.782 176.290 175.510 -0.002 0.000 1.088 72 N CA 0.645 53.700 53.050 0.009 0.000 0.885 72 N CB 0.447 38.943 38.487 0.014 0.000 1.013 72 N HN 0.662 nan 8.380 nan 0.000 0.472 73 V N 1.503 121.418 119.914 0.002 0.000 2.694 73 V HA -0.070 4.046 4.120 -0.007 0.000 0.306 73 V C 0.395 176.460 176.094 -0.049 0.000 1.054 73 V CA 0.227 62.522 62.300 -0.009 0.000 1.161 73 V CB 0.826 32.658 31.823 0.014 0.000 0.916 73 V HN 0.430 nan 8.190 nan 0.000 0.490 74 Q N 3.567 123.335 119.800 -0.053 0.000 2.222 74 Q HA 0.668 5.004 4.340 -0.007 0.000 0.252 74 Q C -1.141 174.790 176.000 -0.115 0.000 0.926 74 Q CA -0.358 55.397 55.803 -0.079 0.000 0.899 74 Q CB 1.466 30.174 28.738 -0.049 0.000 1.250 74 Q HN 0.677 nan 8.270 nan 0.000 0.441 75 L N 2.545 123.665 121.223 -0.171 0.000 2.362 75 L HA 0.589 4.925 4.340 -0.007 0.000 0.271 75 L C -0.397 176.394 176.870 -0.131 0.000 1.002 75 L CA -0.845 53.873 54.840 -0.204 0.000 0.818 75 L CB 1.970 43.774 42.059 -0.426 0.000 1.298 75 L HN 0.543 nan 8.230 nan 0.000 0.420 76 R N 1.740 122.191 120.500 -0.082 0.000 2.221 76 R HA 0.428 4.764 4.340 -0.007 0.000 0.327 76 R C -1.012 175.269 176.300 -0.033 0.000 1.033 76 R CA -0.561 55.517 56.100 -0.036 0.000 0.887 76 R CB 1.088 31.382 30.300 -0.009 0.000 1.057 76 R HN 0.404 nan 8.270 nan 0.000 0.455 77 V N 7.651 127.559 119.914 -0.010 0.000 2.470 77 V HA 0.070 4.186 4.120 -0.007 0.000 0.276 77 V C 0.994 177.116 176.094 0.047 0.000 1.040 77 V CA 0.140 62.444 62.300 0.006 0.000 1.008 77 V CB 0.760 32.607 31.823 0.041 0.000 0.990 77 V HN 0.764 nan 8.190 nan 0.000 0.477 78 I N 2.143 122.737 120.570 0.041 0.000 3.424 78 I HA 0.820 4.986 4.170 -0.007 0.000 0.339 78 I C 0.385 176.539 176.117 0.063 0.000 1.549 78 I CA -0.236 61.097 61.300 0.054 0.000 1.049 78 I CB 0.522 38.543 38.000 0.034 0.000 1.439 78 I HN 0.701 nan 8.210 nan 0.000 0.500 79 G N 1.690 110.557 108.800 0.111 0.000 2.321 79 G HA2 0.294 4.250 3.960 -0.007 0.000 0.339 79 G HA3 0.294 4.250 3.960 -0.007 0.000 0.339 79 G C -1.553 173.421 174.900 0.124 0.000 1.518 79 G CA -0.572 44.587 45.100 0.097 0.000 0.994 79 G HN 0.799 nan 8.290 nan 0.000 0.668 80 H N -1.832 117.199 119.070 -0.064 0.000 3.094 80 H HA 0.850 5.402 4.556 -0.007 0.000 0.346 80 H C -0.543 174.731 175.328 -0.090 0.000 1.238 80 H CA -0.351 55.622 56.048 -0.126 0.000 1.209 80 H CB 1.344 31.012 29.762 -0.156 0.000 1.911 80 H HN 1.610 nan 8.280 nan 0.000 0.540 81 S N 2.192 117.841 115.700 -0.086 0.000 2.638 81 S HA 0.563 5.029 4.470 -0.007 0.000 0.274 81 S C -0.655 173.914 174.600 -0.053 0.000 1.157 81 S CA -1.116 57.033 58.200 -0.085 0.000 0.826 81 S CB 2.674 65.818 63.200 -0.093 0.000 1.139 81 S HN 0.786 nan 8.310 nan 0.000 0.474 82 M N 1.971 121.554 119.600 -0.028 0.000 2.227 82 M HA 0.467 4.943 4.480 -0.007 0.000 0.335 82 M C -1.077 175.202 176.300 -0.034 0.000 1.053 82 M CA -0.234 55.049 55.300 -0.028 0.000 0.973 82 M CB 1.524 34.131 32.600 0.010 0.000 1.623 82 M HN 0.877 nan 8.290 nan 0.000 0.434 83 Q N 5.468 125.242 119.800 -0.044 0.000 2.357 83 Q HA 0.318 4.654 4.340 -0.007 0.000 0.266 83 Q C -0.315 175.649 176.000 -0.059 0.000 1.021 83 Q CA -0.439 55.343 55.803 -0.034 0.000 0.784 83 Q CB 0.875 29.610 28.738 -0.005 0.000 1.243 83 Q HN 1.085 nan 8.270 nan 0.000 0.465 84 N N 1.686 120.351 118.700 -0.058 0.000 1.194 84 N HA -0.314 4.422 4.740 -0.007 0.000 0.131 84 N C 0.284 175.727 175.510 -0.111 0.000 0.688 84 N CA 2.069 55.073 53.050 -0.076 0.000 0.927 84 N CB -1.163 37.269 38.487 -0.091 0.000 1.224 84 N HN 0.725 nan 8.380 nan 0.000 0.529 85 C N 1.769 120.980 119.300 -0.148 0.000 2.613 85 C HA 0.405 4.860 4.460 -0.007 0.000 0.273 85 C C 1.009 175.919 174.990 -0.133 0.000 1.304 85 C CA -0.387 58.523 59.018 -0.179 0.000 1.702 85 C CB -1.495 26.128 27.740 -0.194 0.000 1.792 85 C HN 0.164 nan 8.230 nan 0.000 0.588 86 L N 0.757 121.905 121.223 -0.126 0.000 2.331 86 L HA 0.525 4.861 4.340 -0.007 0.000 0.275 86 L C -0.489 176.316 176.870 -0.109 0.000 1.022 86 L CA -0.741 54.037 54.840 -0.105 0.000 0.812 86 L CB 1.230 43.243 42.059 -0.077 0.000 1.257 86 L HN -0.079 nan 8.230 nan 0.000 0.435 87 L N 2.581 123.720 121.223 -0.140 0.000 2.334 87 L HA 0.394 4.730 4.340 -0.007 0.000 0.277 87 L C -0.024 176.711 176.870 -0.225 0.000 1.075 87 L CA 0.055 54.787 54.840 -0.180 0.000 0.804 87 L CB 1.083 42.987 42.059 -0.259 0.000 1.174 87 L HN 0.435 nan 8.230 nan 0.000 0.438 88 R N 4.980 125.335 120.500 -0.243 0.000 2.310 88 R HA 0.505 4.841 4.340 -0.007 0.000 0.316 88 R C -1.274 174.842 176.300 -0.308 0.000 1.004 88 R CA -0.560 55.330 56.100 -0.350 0.000 0.900 88 R CB 0.806 30.938 30.300 -0.280 0.000 1.152 88 R HN 0.479 nan 8.270 nan 0.000 0.513 89 L N 3.701 124.712 121.223 -0.355 0.000 2.264 89 L HA 0.398 4.734 4.340 -0.007 0.000 0.289 89 L C -0.124 176.625 176.870 -0.201 0.000 1.044 89 L CA -0.923 53.745 54.840 -0.286 0.000 0.807 89 L CB 0.885 42.731 42.059 -0.355 0.000 1.192 89 L HN 0.209 nan 8.230 nan 0.000 0.425 90 K N 2.860 123.190 120.400 -0.117 0.000 2.205 90 K HA 0.520 4.836 4.320 -0.007 0.000 0.279 90 K C -0.368 176.206 176.600 -0.043 0.000 1.027 90 K CA -0.322 55.926 56.287 -0.064 0.000 0.932 90 K CB 1.594 34.073 32.500 -0.035 0.000 1.032 90 K HN 0.436 nan 8.250 nan 0.000 0.466 91 V N -1.508 118.397 119.914 -0.016 0.000 3.074 91 V HA 0.416 4.532 4.120 -0.007 0.000 0.314 91 V C 0.274 176.389 176.094 0.035 0.000 1.117 91 V CA -0.868 61.419 62.300 -0.023 0.000 1.014 91 V CB 2.017 33.769 31.823 -0.118 0.000 1.057 91 V HN 0.762 nan 8.190 nan 0.000 0.438 92 D N 0.320 120.735 120.400 0.025 0.000 2.224 92 D HA -0.003 4.633 4.640 -0.007 0.000 0.205 92 D C 0.721 177.074 176.300 0.089 0.000 0.965 92 D CA 1.072 55.100 54.000 0.047 0.000 0.852 92 D CB -0.363 40.454 40.800 0.028 0.000 0.947 92 D HN 0.680 nan 8.370 nan 0.000 0.494 93 T N -0.187 114.456 114.554 0.149 0.000 2.855 93 T HA 0.441 4.787 4.350 -0.007 0.000 0.281 93 T C -0.311 174.608 174.700 0.365 0.000 1.007 93 T CA -0.738 61.508 62.100 0.243 0.000 1.009 93 T CB 1.828 70.891 68.868 0.326 0.000 0.983 93 T HN -0.140 nan 8.240 nan 0.000 0.455 94 S N 3.015 118.840 115.700 0.208 0.000 2.505 94 S HA 0.161 4.626 4.470 -0.007 0.000 0.276 94 S C 0.618 175.149 174.600 -0.115 0.000 1.274 94 S CA -0.603 57.648 58.200 0.086 0.000 1.053 94 S CB -0.010 63.197 63.200 0.011 0.000 0.919 94 S HN 0.642 nan 8.310 nan 0.000 0.490 95 N N 4.939 123.226 118.700 -0.688 0.000 2.386 95 N HA 0.007 4.743 4.740 -0.007 0.000 0.273 95 N C -1.422 173.738 175.510 -0.583 0.000 1.331 95 N CA -1.487 50.736 53.050 -1.378 0.000 0.891 95 N CB 0.816 38.132 38.487 -1.951 0.000 1.139 95 N HN 0.312 nan 8.380 nan 0.000 0.487 96 P HA -0.063 nan 4.420 nan 0.000 0.234 96 P C 0.024 177.220 177.300 -0.173 0.000 1.167 96 P CA 1.111 64.100 63.100 -0.185 0.000 0.763 96 P CB 0.315 31.959 31.700 -0.093 0.000 0.835 97 K N -1.067 119.183 120.400 -0.249 0.000 2.374 97 K HA 0.134 4.450 4.320 -0.007 0.000 0.202 97 K C 0.176 176.679 176.600 -0.161 0.000 1.040 97 K CA -0.011 56.176 56.287 -0.167 0.000 1.085 97 K CB 0.201 32.619 32.500 -0.136 0.000 0.873 97 K HN -0.021 nan 8.250 nan 0.000 0.539 98 T N 4.924 119.352 114.554 -0.211 0.000 2.778 98 T HA 0.009 4.355 4.350 -0.007 0.000 0.282 98 T C -1.950 172.737 174.700 -0.021 0.000 0.983 98 T CA -0.611 61.407 62.100 -0.138 0.000 1.193 98 T CB 0.206 69.002 68.868 -0.119 0.000 0.938 98 T HN 0.160 nan 8.240 nan 0.000 0.523 99 P HA 0.298 nan 4.420 nan 0.000 0.276 99 P C -0.518 176.882 177.300 0.166 0.000 1.261 99 P CA -0.849 62.288 63.100 0.061 0.000 0.800 99 P CB 0.829 32.548 31.700 0.031 0.000 1.066 100 K N 0.759 121.214 120.400 0.091 0.000 2.448 100 K HA 0.262 4.578 4.320 -0.007 0.000 0.278 100 K C -0.018 176.660 176.600 0.130 0.000 1.009 100 K CA 0.525 56.848 56.287 0.060 0.000 0.995 100 K CB -0.287 32.213 32.500 -0.000 0.000 0.917 100 K HN 0.541 nan 8.250 nan 0.000 0.481 101 Y N -1.479 118.793 120.300 -0.047 0.000 2.689 101 Y HA 0.607 5.152 4.550 -0.007 0.000 0.333 101 Y C -1.479 174.377 175.900 -0.073 0.000 1.208 101 Y CA -1.485 56.594 58.100 -0.036 0.000 1.055 101 Y CB 1.467 40.004 38.460 0.129 0.000 1.304 101 Y HN 0.419 nan 8.280 nan 0.000 0.455 102 K N 0.797 121.252 120.400 0.092 0.000 2.533 102 K HA 0.610 4.926 4.320 -0.007 0.000 0.272 102 K C -2.148 174.634 176.600 0.303 0.000 0.985 102 K CA -0.779 55.484 56.287 -0.039 0.000 0.876 102 K CB 2.142 34.625 32.500 -0.029 0.000 1.452 102 K HN 0.397 nan 8.250 nan 0.000 0.439 103 F N 1.021 121.055 119.950 0.140 0.000 2.458 103 F HA 0.526 5.049 4.527 -0.007 0.000 0.336 103 F C -0.241 175.592 175.800 0.054 0.000 1.114 103 F CA -1.235 56.833 58.000 0.114 0.000 0.987 103 F CB 1.632 40.660 39.000 0.047 0.000 1.130 103 F HN 0.053 nan 8.300 nan 0.000 0.458 104 V N 3.241 123.304 119.914 0.249 0.000 2.735 104 V HA 0.513 4.629 4.120 -0.007 0.000 0.310 104 V C -0.369 175.802 176.094 0.128 0.000 1.061 104 V CA -1.201 61.182 62.300 0.138 0.000 0.913 104 V CB 2.482 34.356 31.823 0.085 0.000 1.005 104 V HN 0.639 nan 8.190 nan 0.000 0.428 105 R N 3.688 124.258 120.500 0.117 0.000 2.198 105 R HA 0.590 4.926 4.340 -0.007 0.000 0.339 105 R C -0.236 176.194 176.300 0.216 0.000 1.020 105 R CA -0.476 55.732 56.100 0.181 0.000 0.864 105 R CB 0.637 30.989 30.300 0.086 0.000 1.105 105 R HN 0.801 nan 8.270 nan 0.000 0.463 106 I N 0.260 120.978 120.570 0.246 0.000 2.886 106 I HA 0.274 4.440 4.170 -0.007 0.000 0.299 106 I C -0.245 175.957 176.117 0.142 0.000 1.044 106 I CA -0.712 60.651 61.300 0.105 0.000 1.310 106 I CB 0.953 38.937 38.000 -0.027 0.000 1.441 106 I HN 0.373 nan 8.210 nan 0.000 0.578 107 Q N 2.630 122.488 119.800 0.097 0.000 2.215 107 Q HA 0.532 4.868 4.340 -0.007 0.000 0.256 107 Q C -2.413 173.634 176.000 0.079 0.000 0.972 107 Q CA -2.096 53.778 55.803 0.117 0.000 0.889 107 Q CB 0.989 29.791 28.738 0.107 0.000 1.281 107 Q HN 0.459 nan 8.270 nan 0.000 0.456 108 P HA 0.083 nan 4.420 nan 0.000 0.267 108 P C 0.585 177.897 177.300 0.019 0.000 1.200 108 P CA 0.960 64.080 63.100 0.033 0.000 0.772 108 P CB 0.453 32.146 31.700 -0.012 0.000 0.855 109 G N 0.962 109.758 108.800 -0.007 0.000 2.284 109 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.230 109 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.230 109 G C 0.154 175.053 174.900 -0.001 0.000 1.021 109 G CA -0.297 44.792 45.100 -0.018 0.000 0.619 109 G HN 0.574 nan 8.290 nan 0.000 0.510 110 Q N 1.330 121.147 119.800 0.028 0.000 2.354 110 Q HA 0.536 4.872 4.340 -0.007 0.000 0.244 110 Q C 0.652 176.693 176.000 0.069 0.000 0.969 110 Q CA 0.644 56.476 55.803 0.049 0.000 0.885 110 Q CB 0.938 29.707 28.738 0.052 0.000 1.241 110 Q HN 0.552 nan 8.270 nan 0.000 0.461 111 T N -1.233 113.357 114.554 0.060 0.000 2.950 111 T HA 0.810 5.156 4.350 -0.007 0.000 0.288 111 T C -0.636 174.136 174.700 0.119 0.000 1.035 111 T CA -0.776 61.303 62.100 -0.035 0.000 1.028 111 T CB 0.842 69.640 68.868 -0.118 0.000 1.109 111 T HN 0.541 nan 8.240 nan 0.000 0.514 112 F N -2.180 117.690 119.950 -0.134 0.000 2.773 112 F HA 0.739 5.261 4.527 -0.007 0.000 0.314 112 F C -1.050 174.589 175.800 -0.267 0.000 1.160 112 F CA -1.290 56.619 58.000 -0.151 0.000 0.920 112 F CB 0.883 39.791 39.000 -0.154 0.000 1.323 112 F HN 0.577 nan 8.300 nan 0.000 0.457 113 S N 0.956 116.479 115.700 -0.295 0.000 2.525 113 S HA 0.758 5.224 4.470 -0.007 0.000 0.290 113 S C -0.847 173.435 174.600 -0.531 0.000 1.152 113 S CA -0.711 57.152 58.200 -0.563 0.000 1.072 113 S CB 1.777 64.540 63.200 -0.727 0.000 1.027 113 S HN 0.549 nan 8.310 nan 0.000 0.500 114 V N 3.448 123.062 119.914 -0.501 0.000 2.495 114 V HA 0.416 4.532 4.120 -0.007 0.000 0.298 114 V C -0.660 175.287 176.094 -0.245 0.000 1.031 114 V CA -0.752 61.373 62.300 -0.291 0.000 0.871 114 V CB 1.553 33.009 31.823 -0.611 0.000 0.988 114 V HN 0.698 nan 8.190 nan 0.000 0.432 115 L N 5.395 126.709 121.223 0.152 0.000 2.272 115 L HA 0.734 5.070 4.340 -0.007 0.000 0.284 115 L C 0.573 177.492 176.870 0.082 0.000 1.045 115 L CA -0.085 54.841 54.840 0.143 0.000 0.842 115 L CB 0.605 42.821 42.059 0.261 0.000 1.224 115 L HN 0.753 nan 8.230 nan 0.000 0.430 116 A N 4.656 127.485 122.820 0.015 0.000 2.454 116 A HA 0.509 4.825 4.320 -0.007 0.000 0.260 116 A C -0.261 177.315 177.584 -0.013 0.000 1.106 116 A CA -0.173 51.885 52.037 0.034 0.000 0.780 116 A CB -0.169 18.891 19.000 0.100 0.000 1.044 116 A HN 0.794 nan 8.150 nan 0.000 0.498 117 C N 1.427 120.600 119.300 -0.212 0.000 2.712 117 C HA 0.706 5.162 4.460 -0.007 0.000 0.308 117 C C -1.141 173.500 174.990 -0.583 0.000 1.201 117 C CA -0.574 58.331 59.018 -0.188 0.000 1.554 117 C CB 0.926 28.628 27.740 -0.062 0.000 2.117 117 C HN 0.789 nan 8.230 nan 0.000 0.480 118 Y N 1.162 121.519 120.300 0.095 0.000 2.338 118 Y HA 0.349 4.895 4.550 -0.007 0.000 0.333 118 Y C 0.779 176.716 175.900 0.063 0.000 0.968 118 Y CA -0.500 57.651 58.100 0.084 0.000 1.123 118 Y CB 0.687 39.195 38.460 0.079 0.000 1.165 118 Y HN 0.883 nan 8.280 nan 0.000 0.452 119 N N 2.241 121.029 118.700 0.147 0.000 2.721 119 N HA -0.257 4.479 4.740 -0.007 0.000 0.249 119 N C 0.961 176.508 175.510 0.061 0.000 1.072 119 N CA 0.583 53.689 53.050 0.093 0.000 0.710 119 N CB -0.766 37.782 38.487 0.101 0.000 0.993 119 N HN 1.212 nan 8.380 nan 0.000 0.547 120 G N -0.691 108.134 108.800 0.042 0.000 2.179 120 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.260 120 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.260 120 G C -0.043 174.889 174.900 0.054 0.000 0.977 120 G CA 0.426 45.546 45.100 0.034 0.000 0.641 120 G HN 0.724 nan 8.290 nan 0.000 0.533 121 S N 1.390 117.136 115.700 0.076 0.000 2.438 121 S HA 0.669 5.134 4.470 -0.007 0.000 0.316 121 S C -2.401 172.262 174.600 0.105 0.000 1.084 121 S CA -1.329 56.925 58.200 0.090 0.000 1.107 121 S CB 1.573 64.834 63.200 0.102 0.000 0.981 121 S HN 0.082 nan 8.310 nan 0.000 0.466 122 P HA 0.101 nan 4.420 nan 0.000 0.263 122 P C 0.215 177.591 177.300 0.127 0.000 1.195 122 P CA 0.022 63.179 63.100 0.096 0.000 0.762 122 P CB 0.918 32.666 31.700 0.080 0.000 0.799 123 S N 2.090 117.890 115.700 0.167 0.000 2.575 123 S HA 0.447 4.913 4.470 -0.007 0.000 0.230 123 S C 0.717 175.409 174.600 0.153 0.000 1.062 123 S CA 0.328 58.642 58.200 0.190 0.000 0.913 123 S CB 0.078 63.465 63.200 0.312 0.000 0.837 123 S HN 0.550 nan 8.310 nan 0.000 0.487 124 G N 0.237 109.127 108.800 0.149 0.000 2.632 124 G HA2 0.549 4.504 3.960 -0.007 0.000 0.292 124 G HA3 0.549 4.504 3.960 -0.007 0.000 0.292 124 G C -2.128 172.835 174.900 0.105 0.000 1.465 124 G CA -0.193 44.986 45.100 0.132 0.000 0.824 124 G HN 0.747 nan 8.290 nan 0.000 0.509 125 V N 0.929 120.896 119.914 0.089 0.000 2.789 125 V HA 0.945 5.061 4.120 -0.007 0.000 0.311 125 V C -1.500 174.605 176.094 0.018 0.000 1.073 125 V CA -0.836 61.459 62.300 -0.009 0.000 0.921 125 V CB 1.521 33.374 31.823 0.050 0.000 1.009 125 V HN 1.413 nan 8.190 nan 0.000 0.426 126 Y N 2.510 122.737 120.300 -0.122 0.000 2.638 126 Y HA 0.790 5.336 4.550 -0.007 0.000 0.335 126 Y C -0.877 174.861 175.900 -0.270 0.000 1.155 126 Y CA -1.267 56.719 58.100 -0.191 0.000 1.046 126 Y CB 1.436 39.769 38.460 -0.213 0.000 1.303 126 Y HN 0.617 nan 8.280 nan 0.000 0.460 127 Q N 0.987 120.713 119.800 -0.124 0.000 2.230 127 Q HA 0.693 5.029 4.340 -0.007 0.000 0.253 127 Q C -1.518 174.298 176.000 -0.306 0.000 0.919 127 Q CA -0.083 55.540 55.803 -0.301 0.000 0.908 127 Q CB 1.534 30.080 28.738 -0.319 0.000 1.245 127 Q HN 0.903 nan 8.270 nan 0.000 0.437 128 C N 2.095 121.061 119.300 -0.556 0.000 2.994 128 C HA 0.992 5.448 4.460 -0.007 0.000 0.304 128 C C -0.926 173.627 174.990 -0.728 0.000 1.273 128 C CA -0.357 58.268 59.018 -0.655 0.000 1.537 128 C CB 1.761 28.867 27.740 -1.056 0.000 2.001 128 C HN 0.929 nan 8.230 nan 0.000 0.471 129 A N 2.126 124.648 122.820 -0.496 0.000 2.374 129 A HA 0.779 5.095 4.320 -0.007 0.000 0.317 129 A C -0.601 176.884 177.584 -0.164 0.000 1.094 129 A CA -0.498 51.346 52.037 -0.322 0.000 0.765 129 A CB 0.990 19.857 19.000 -0.221 0.000 1.268 129 A HN 0.882 nan 8.150 nan 0.000 0.438 130 M N 3.090 122.705 119.600 0.025 0.000 2.292 130 M HA 0.222 4.698 4.480 -0.007 0.000 0.342 130 M C 0.326 176.617 176.300 -0.014 0.000 1.538 130 M CA -0.198 55.136 55.300 0.056 0.000 1.163 130 M CB -0.326 32.297 32.600 0.037 0.000 1.823 130 M HN 0.595 nan 8.290 nan 0.000 0.462 131 R N 5.826 126.316 120.500 -0.017 0.000 2.694 131 R HA 0.149 4.484 4.340 -0.007 0.000 0.268 131 R C -1.708 174.537 176.300 -0.091 0.000 1.061 131 R CA -1.814 54.257 56.100 -0.048 0.000 1.133 131 R CB -0.793 29.492 30.300 -0.026 0.000 1.020 131 R HN 0.464 nan 8.270 nan 0.000 0.475 132 P HA -0.168 nan 4.420 nan 0.000 0.218 132 P C 0.543 177.654 177.300 -0.315 0.000 1.146 132 P CA 1.444 64.444 63.100 -0.168 0.000 0.820 132 P CB 0.130 31.772 31.700 -0.096 0.000 0.778 133 N N -1.993 116.603 118.700 -0.173 0.000 2.314 133 N HA -0.099 4.637 4.740 -0.007 0.000 0.200 133 N C 0.034 175.599 175.510 0.092 0.000 1.135 133 N CA -0.041 52.957 53.050 -0.085 0.000 0.835 133 N CB -1.206 37.319 38.487 0.063 0.000 0.989 133 N HN 0.249 nan 8.380 nan 0.000 0.478 134 H N -1.847 117.347 119.070 0.206 0.000 3.109 134 H HA -0.149 4.403 4.556 -0.007 0.000 0.245 134 H C -0.200 175.366 175.328 0.397 0.000 1.187 134 H CA 1.272 57.497 56.048 0.295 0.000 1.136 134 H CB -2.560 27.405 29.762 0.338 0.000 1.243 134 H HN 0.645 nan 8.280 nan 0.000 0.328 135 T N -1.001 113.764 114.554 0.351 0.000 2.937 135 T HA 0.731 5.077 4.350 -0.007 0.000 0.283 135 T C 0.752 175.551 174.700 0.165 0.000 1.012 135 T CA -0.586 61.669 62.100 0.258 0.000 0.997 135 T CB 2.828 71.785 68.868 0.148 0.000 1.136 135 T HN 0.388 nan 8.240 nan 0.000 0.551 136 I N -1.888 118.786 120.570 0.174 0.000 2.608 136 I HA 0.701 4.867 4.170 -0.007 0.000 0.295 136 I C -0.791 175.423 176.117 0.162 0.000 1.049 136 I CA -1.417 59.950 61.300 0.112 0.000 1.063 136 I CB 2.018 40.049 38.000 0.051 0.000 1.248 136 I HN 0.368 nan 8.210 nan 0.000 0.424 137 K N 4.893 125.324 120.400 0.053 0.000 2.155 137 K HA 0.445 4.761 4.320 -0.007 0.000 0.240 137 K C 0.299 176.923 176.600 0.041 0.000 1.193 137 K CA 0.043 56.355 56.287 0.043 0.000 1.104 137 K CB 0.487 32.953 32.500 -0.057 0.000 1.558 137 K HN 0.839 nan 8.250 nan 0.000 0.313 138 G N -0.639 108.322 108.800 0.269 0.000 2.583 138 G HA2 0.339 4.295 3.960 -0.007 0.000 0.280 138 G HA3 0.339 4.295 3.960 -0.007 0.000 0.280 138 G C -0.935 173.757 174.900 -0.346 0.000 1.376 138 G CA -0.591 44.442 45.100 -0.111 0.000 1.043 138 G HN 0.294 nan 8.290 nan 0.000 0.538 139 S N -0.626 114.557 115.700 -0.862 0.000 2.746 139 S HA 0.643 5.108 4.470 -0.007 0.000 0.273 139 S C -1.662 172.544 174.600 -0.656 0.000 1.172 139 S CA -0.652 57.186 58.200 -0.604 0.000 1.116 139 S CB -0.230 62.582 63.200 -0.646 0.000 1.057 139 S HN 0.326 nan 8.310 nan 0.000 0.483 140 F N 4.850 124.687 119.950 -0.189 0.000 2.562 140 F HA 0.525 5.048 4.527 -0.007 0.000 0.319 140 F C -0.259 175.637 175.800 0.160 0.000 1.154 140 F CA -0.993 56.967 58.000 -0.068 0.000 0.931 140 F CB 1.381 40.139 39.000 -0.402 0.000 1.198 140 F HN 0.221 nan 8.300 nan 0.000 0.444 141 L N 1.821 123.349 121.223 0.508 0.000 2.416 141 L HA 0.344 4.680 4.340 -0.007 0.000 0.263 141 L C 0.477 177.618 176.870 0.453 0.000 1.065 141 L CA -0.798 54.263 54.840 0.368 0.000 0.798 141 L CB 0.723 42.859 42.059 0.128 0.000 1.267 141 L HN 0.576 nan 8.230 nan 0.000 0.467 142 N N 0.717 119.585 118.700 0.280 0.000 2.359 142 N HA 0.078 4.814 4.740 -0.007 0.000 0.261 142 N C 0.803 176.525 175.510 0.354 0.000 1.267 142 N CA 1.137 54.337 53.050 0.249 0.000 0.864 142 N CB 0.435 39.009 38.487 0.145 0.000 1.063 142 N HN 0.863 nan 8.380 nan 0.000 0.474 143 G N 0.940 109.930 108.800 0.316 0.000 2.159 143 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.227 143 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.227 143 G C 0.745 175.763 174.900 0.197 0.000 0.986 143 G CA 0.350 45.641 45.100 0.319 0.000 0.651 143 G HN 0.662 nan 8.290 nan 0.000 0.523 144 S N -1.382 114.411 115.700 0.154 0.000 2.548 144 S HA 0.299 4.764 4.470 -0.007 0.000 0.215 144 S C 1.299 175.921 174.600 0.037 0.000 0.976 144 S CA 0.528 58.669 58.200 -0.098 0.000 0.908 144 S CB 0.036 63.342 63.200 0.177 0.000 0.781 144 S HN 0.756 nan 8.310 nan 0.000 0.519 145 C N 2.388 121.722 119.300 0.058 0.000 2.634 145 C HA 0.543 4.999 4.460 -0.007 0.000 0.417 145 C C 1.957 176.862 174.990 -0.141 0.000 1.334 145 C CA 0.865 59.842 59.018 -0.069 0.000 1.829 145 C CB -0.474 27.230 27.740 -0.058 0.000 2.665 145 C HN 0.937 nan 8.230 nan 0.000 0.614 146 G N 2.865 111.520 108.800 -0.241 0.000 2.199 146 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.254 146 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.254 146 G C 0.286 175.129 174.900 -0.096 0.000 0.982 146 G CA 0.290 45.261 45.100 -0.215 0.000 0.632 146 G HN 0.790 nan 8.290 nan 0.000 0.529 147 S N 0.187 115.883 115.700 -0.007 0.000 2.560 147 S HA 0.457 4.923 4.470 -0.007 0.000 0.284 147 S C 0.715 175.423 174.600 0.180 0.000 1.327 147 S CA 0.265 58.533 58.200 0.113 0.000 1.055 147 S CB 1.591 64.942 63.200 0.252 0.000 0.868 147 S HN 1.598 nan 8.310 nan 0.000 0.506 148 V N 0.737 120.791 119.914 0.233 0.000 2.881 148 V HA 1.019 5.135 4.120 -0.007 0.000 0.316 148 V C 0.378 176.790 176.094 0.530 0.000 1.070 148 V CA -0.812 61.681 62.300 0.322 0.000 0.976 148 V CB 1.482 33.453 31.823 0.246 0.000 1.038 148 V HN 0.819 nan 8.190 nan 0.000 0.446 149 G N 2.011 111.141 108.800 0.550 0.000 2.420 149 G HA2 0.857 4.813 3.960 -0.007 0.000 0.331 149 G HA3 0.857 4.813 3.960 -0.007 0.000 0.331 149 G C -1.257 173.901 174.900 0.431 0.000 1.168 149 G CA -0.672 44.725 45.100 0.495 0.000 0.936 149 G HN 1.583 nan 8.290 nan 0.000 0.479 150 F N -1.011 119.056 119.950 0.195 0.000 2.703 150 F HA 0.555 5.078 4.527 -0.006 0.000 0.308 150 F C -1.034 174.762 175.800 -0.008 0.000 1.126 150 F CA -1.528 56.461 58.000 -0.020 0.000 0.959 150 F CB 1.178 40.050 39.000 -0.215 0.000 1.297 150 F HN 0.345 nan 8.300 nan 0.000 0.441 151 N N 1.547 120.202 118.700 -0.076 0.000 2.404 151 N HA 0.716 5.452 4.740 -0.007 0.000 0.297 151 N C -1.476 173.688 175.510 -0.578 0.000 1.163 151 N CA -0.637 52.160 53.050 -0.422 0.000 0.864 151 N CB 2.818 41.123 38.487 -0.304 0.000 1.247 151 N HN 0.595 nan 8.380 nan 0.000 0.510 152 I N 1.009 120.834 120.570 -1.243 0.000 2.466 152 I HA 0.217 4.383 4.170 -0.007 0.000 0.289 152 I C -1.028 174.714 176.117 -0.624 0.000 1.026 152 I CA -0.804 60.075 61.300 -0.702 0.000 1.078 152 I CB 2.024 39.771 38.000 -0.422 0.000 1.249 152 I HN 0.440 nan 8.210 nan 0.000 0.429 153 D N 6.219 126.391 120.400 -0.381 0.000 2.696 153 D HA 0.211 4.847 4.640 -0.007 0.000 0.251 153 D C -0.637 175.433 176.300 -0.384 0.000 1.188 153 D CA -0.696 53.033 54.000 -0.452 0.000 0.876 153 D CB 0.996 41.522 40.800 -0.457 0.000 1.334 153 D HN 0.469 nan 8.370 nan 0.000 0.540 154 Y N 1.961 122.277 120.300 0.028 0.000 2.995 154 Y HA -0.256 4.290 4.550 -0.007 0.000 0.201 154 Y C 0.446 176.343 175.900 -0.004 0.000 1.337 154 Y CA 0.586 58.699 58.100 0.022 0.000 0.814 154 Y CB -2.064 36.410 38.460 0.024 0.000 1.271 154 Y HN 0.526 nan 8.280 nan 0.000 0.390 155 D N -2.906 117.537 120.400 0.072 0.000 3.006 155 D HA -0.271 4.365 4.640 -0.007 0.000 0.208 155 D C 0.439 176.740 176.300 0.003 0.000 1.116 155 D CA 1.276 55.296 54.000 0.034 0.000 0.998 155 D CB -1.321 39.513 40.800 0.056 0.000 1.124 155 D HN 0.685 nan 8.370 nan 0.000 0.413 156 C N 1.728 121.021 119.300 -0.011 0.000 2.325 156 C HA 0.486 4.942 4.460 -0.007 0.000 0.347 156 C C 0.493 175.409 174.990 -0.123 0.000 1.263 156 C CA -0.560 58.432 59.018 -0.043 0.000 1.806 156 C CB 0.175 27.904 27.740 -0.020 0.000 2.405 156 C HN 0.096 nan 8.230 nan 0.000 0.537 157 V N 7.345 127.176 119.914 -0.139 0.000 2.385 157 V HA 0.265 4.381 4.120 -0.007 0.000 0.269 157 V C 0.546 176.460 176.094 -0.299 0.000 1.043 157 V CA 0.240 62.350 62.300 -0.317 0.000 0.906 157 V CB 1.268 32.766 31.823 -0.542 0.000 0.995 157 V HN 0.963 nan 8.190 nan 0.000 0.467 158 S N 5.925 121.469 115.700 -0.260 0.000 2.404 158 S HA 0.538 5.004 4.470 -0.007 0.000 0.309 158 S C -0.333 174.202 174.600 -0.109 0.000 1.076 158 S CA -0.329 57.805 58.200 -0.110 0.000 1.095 158 S CB -0.118 63.033 63.200 -0.083 0.000 0.972 158 S HN 0.444 nan 8.310 nan 0.000 0.484 159 F N 1.861 121.936 119.950 0.208 0.000 2.443 159 F HA 0.234 4.757 4.527 -0.007 0.000 0.353 159 F C 1.557 177.399 175.800 0.070 0.000 1.101 159 F CA -0.756 57.337 58.000 0.156 0.000 1.226 159 F CB 0.519 39.585 39.000 0.111 0.000 1.140 159 F HN 0.712 nan 8.300 nan 0.000 0.557 160 C N 1.126 120.530 119.300 0.174 0.000 3.931 160 C HA 0.420 4.875 4.460 -0.007 0.000 0.378 160 C C -0.491 174.552 174.990 0.088 0.000 1.554 160 C CA -0.684 58.367 59.018 0.054 0.000 1.926 160 C CB -1.007 26.677 27.740 -0.092 0.000 2.837 160 C HN 0.723 nan 8.230 nan 0.000 0.701 161 Y N 1.246 121.485 120.300 -0.102 0.000 2.513 161 Y HA 0.703 5.249 4.550 -0.007 0.000 0.340 161 Y C -1.099 174.803 175.900 0.003 0.000 1.055 161 Y CA -1.088 56.979 58.100 -0.055 0.000 1.020 161 Y CB 1.587 39.867 38.460 -0.300 0.000 1.301 161 Y HN 0.302 nan 8.280 nan 0.000 0.453 162 M N 5.437 124.679 119.600 -0.596 0.000 2.393 162 M HA 0.358 4.834 4.480 -0.007 0.000 0.299 162 M C -1.940 173.924 176.300 -0.727 0.000 1.103 162 M CA -0.794 54.227 55.300 -0.466 0.000 0.910 162 M CB 1.303 33.707 32.600 -0.326 0.000 1.659 162 M HN 0.955 nan 8.290 nan 0.000 0.445 163 H N 1.815 120.573 119.070 -0.521 0.000 2.610 163 H HA 0.311 4.863 4.556 -0.007 0.000 0.336 163 H C -0.716 174.428 175.328 -0.306 0.000 1.087 163 H CA 1.060 56.846 56.048 -0.436 0.000 1.405 163 H CB 0.716 30.136 29.762 -0.571 0.000 1.460 163 H HN 0.802 nan 8.280 nan 0.000 0.538 164 H N 2.621 121.211 119.070 -0.801 0.000 2.545 164 H HA 0.291 4.843 4.556 -0.007 0.000 0.251 164 H C -0.220 174.911 175.328 -0.327 0.000 0.934 164 H CA 0.848 56.677 56.048 -0.366 0.000 1.116 164 H CB 0.557 30.272 29.762 -0.078 0.000 1.439 164 H HN 0.617 nan 8.280 nan 0.000 0.445 165 M N -1.003 118.415 119.600 -0.304 0.000 2.682 165 M HA 0.402 4.878 4.480 -0.007 0.000 0.272 165 M C -1.512 174.880 176.300 0.153 0.000 1.232 165 M CA -0.877 54.391 55.300 -0.054 0.000 0.849 165 M CB 3.124 35.756 32.600 0.054 0.000 1.695 165 M HN -0.084 nan 8.290 nan 0.000 0.481 166 E N 1.472 121.784 120.200 0.187 0.000 2.179 166 E HA 0.702 5.048 4.350 -0.007 0.000 0.275 166 E C -1.715 174.897 176.600 0.019 0.000 0.945 166 E CA -0.653 55.862 56.400 0.191 0.000 0.792 166 E CB 1.729 31.589 29.700 0.267 0.000 1.125 166 E HN 0.675 nan 8.360 nan 0.000 0.397 167 L N 5.053 126.231 121.223 -0.076 0.000 2.431 167 L HA 0.322 4.658 4.340 -0.007 0.000 0.260 167 L C -1.598 175.238 176.870 -0.058 0.000 1.098 167 L CA -1.999 52.783 54.840 -0.096 0.000 0.800 167 L CB 0.649 42.605 42.059 -0.172 0.000 1.210 167 L HN 0.567 nan 8.230 nan 0.000 0.465 168 P HA -0.153 nan 4.420 nan 0.000 0.216 168 P C 1.238 178.526 177.300 -0.021 0.000 1.150 168 P CA 1.307 64.398 63.100 -0.014 0.000 0.843 168 P CB -0.074 31.626 31.700 -0.001 0.000 0.787 169 T N -5.070 109.465 114.554 -0.032 0.000 3.163 169 T HA 0.196 4.542 4.350 -0.007 0.000 0.260 169 T C 1.573 176.238 174.700 -0.059 0.000 1.156 169 T CA 0.745 62.824 62.100 -0.034 0.000 1.072 169 T CB -0.977 67.875 68.868 -0.027 0.000 0.937 169 T HN 0.285 nan 8.240 nan 0.000 0.528 170 G N 0.642 109.390 108.800 -0.087 0.000 2.176 170 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.232 170 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.232 170 G C 0.183 174.875 174.900 -0.346 0.000 0.986 170 G CA 0.032 45.056 45.100 -0.126 0.000 0.643 170 G HN 1.315 nan 8.290 nan 0.000 0.522 171 V N -1.872 117.845 119.914 -0.327 0.000 3.170 171 V HA 0.884 5.000 4.120 -0.007 0.000 0.309 171 V C 0.273 176.072 176.094 -0.493 0.000 1.071 171 V CA -1.033 61.016 62.300 -0.419 0.000 1.063 171 V CB 1.196 32.937 31.823 -0.137 0.000 1.123 171 V HN 0.353 nan 8.190 nan 0.000 0.464 172 H N 0.668 119.840 119.070 0.170 0.000 2.569 172 H HA 0.897 5.449 4.556 -0.007 0.000 0.357 172 H C -0.025 175.472 175.328 0.282 0.000 1.153 172 H CA 0.168 56.394 56.048 0.297 0.000 1.193 172 H CB 1.863 31.892 29.762 0.444 0.000 1.602 172 H HN 1.173 nan 8.280 nan 0.000 0.523 173 A N 1.378 124.456 122.820 0.429 0.000 2.475 173 A HA 0.854 5.170 4.320 -0.007 0.000 0.301 173 A C -0.277 177.599 177.584 0.487 0.000 1.059 173 A CA 0.003 52.264 52.037 0.373 0.000 0.710 173 A CB 1.660 20.608 19.000 -0.088 0.000 1.288 173 A HN 0.921 nan 8.150 nan 0.000 0.408 174 G N -0.636 108.441 108.800 0.462 0.000 2.494 174 G HA2 0.754 4.710 3.960 -0.007 0.000 0.308 174 G HA3 0.754 4.710 3.960 -0.007 0.000 0.308 174 G C -0.560 174.055 174.900 -0.474 0.000 1.263 174 G CA 0.425 45.403 45.100 -0.204 0.000 0.840 174 G HN 1.748 nan 8.290 nan 0.000 0.479 175 T N -1.648 112.476 114.554 -0.717 0.000 2.901 175 T HA 0.642 4.988 4.350 -0.007 0.000 0.293 175 T C -0.466 173.963 174.700 -0.450 0.000 1.084 175 T CA 0.024 61.692 62.100 -0.721 0.000 1.008 175 T CB 1.968 70.258 68.868 -0.964 0.000 1.170 175 T HN 0.868 nan 8.240 nan 0.000 0.509 176 D N 0.642 120.674 120.400 -0.614 0.000 2.380 176 D HA 0.097 4.733 4.640 -0.007 0.000 0.254 176 D C 1.012 177.069 176.300 -0.405 0.000 1.288 176 D CA -0.930 52.842 54.000 -0.381 0.000 1.008 176 D CB 0.201 40.763 40.800 -0.398 0.000 1.099 176 D HN 0.303 nan 8.370 nan 0.000 0.537 177 L N -0.285 120.653 121.223 -0.475 0.000 2.645 177 L HA 0.071 4.406 4.340 -0.007 0.000 0.235 177 L C 1.294 177.793 176.870 -0.618 0.000 1.150 177 L CA 0.852 55.204 54.840 -0.814 0.000 0.911 177 L CB -1.228 39.823 42.059 -1.680 0.000 1.077 177 L HN 0.526 nan 8.230 nan 0.000 0.438 178 E N -0.427 119.571 120.200 -0.336 0.000 2.479 178 E HA 0.064 4.410 4.350 -0.007 0.000 0.193 178 E C 1.075 177.586 176.600 -0.148 0.000 1.049 178 E CA -0.165 56.136 56.400 -0.165 0.000 0.870 178 E CB 0.504 30.142 29.700 -0.103 0.000 0.944 178 E HN 0.356 nan 8.360 nan 0.000 0.492 179 G N 1.873 110.548 108.800 -0.208 0.000 2.457 179 G HA2 0.155 4.111 3.960 -0.007 0.000 0.316 179 G HA3 0.155 4.111 3.960 -0.007 0.000 0.316 179 G C -0.405 174.293 174.900 -0.338 0.000 1.030 179 G CA -0.355 44.551 45.100 -0.324 0.000 1.073 179 G HN -0.058 nan 8.290 nan 0.000 0.430 180 K N 2.077 122.283 120.400 -0.323 0.000 2.205 180 K HA 0.254 4.570 4.320 -0.007 0.000 0.279 180 K C -0.318 176.059 176.600 -0.372 0.000 1.027 180 K CA -0.467 55.661 56.287 -0.265 0.000 0.932 180 K CB 1.308 33.685 32.500 -0.206 0.000 1.032 180 K HN 0.387 nan 8.250 nan 0.000 0.466 181 F N 2.079 121.861 119.950 -0.280 0.000 2.602 181 F HA -0.051 4.472 4.527 -0.007 0.000 0.367 181 F C 0.482 176.153 175.800 -0.215 0.000 1.126 181 F CA 0.415 58.287 58.000 -0.213 0.000 1.321 181 F CB 0.234 39.184 39.000 -0.083 0.000 1.094 181 F HN 0.374 nan 8.300 nan 0.000 0.594 182 Y N 1.990 122.410 120.300 0.199 0.000 2.377 182 Y HA 0.440 4.986 4.550 -0.007 0.000 0.330 182 Y C 0.841 176.878 175.900 0.229 0.000 1.108 182 Y CA 0.184 58.401 58.100 0.194 0.000 1.308 182 Y CB 0.395 39.030 38.460 0.292 0.000 1.216 182 Y HN 0.853 nan 8.280 nan 0.000 0.518 183 G N 4.078 112.828 108.800 -0.084 0.000 2.796 183 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.571 183 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.571 183 G C -2.505 172.115 174.900 -0.467 0.000 1.370 183 G CA -0.910 43.955 45.100 -0.392 0.000 0.856 183 G HN 0.538 nan 8.290 nan 0.000 0.538 184 P HA 0.351 nan 4.420 nan 0.000 0.243 184 P C -0.367 176.549 177.300 -0.640 0.000 1.668 184 P CA 0.094 62.841 63.100 -0.589 0.000 0.898 184 P CB -0.549 30.870 31.700 -0.469 0.000 1.637 185 F N 0.441 120.263 119.950 -0.212 0.000 2.440 185 F HA 0.469 4.992 4.527 -0.007 0.000 0.328 185 F C 0.957 176.226 175.800 -0.886 0.000 1.070 185 F CA -1.301 56.435 58.000 -0.440 0.000 1.011 185 F CB 1.220 39.997 39.000 -0.371 0.000 1.226 185 F HN -0.215 nan 8.300 nan 0.000 0.491 186 V N -1.659 117.915 119.914 -0.567 0.000 2.962 186 V HA 0.523 4.639 4.120 -0.007 0.000 0.313 186 V C -0.914 174.941 176.094 -0.398 0.000 1.099 186 V CA -1.113 60.862 62.300 -0.541 0.000 0.971 186 V CB 1.941 33.652 31.823 -0.187 0.000 1.028 186 V HN 0.727 nan 8.190 nan 0.000 0.430 187 D N 2.235 122.567 120.400 -0.113 0.000 2.994 187 D HA 0.217 4.853 4.640 -0.007 0.000 0.240 187 D C 0.291 176.726 176.300 0.225 0.000 1.195 187 D CA -0.219 53.895 54.000 0.190 0.000 0.957 187 D CB -0.277 40.775 40.800 0.421 0.000 1.105 187 D HN 0.857 nan 8.370 nan 0.000 0.477 188 R N -0.950 119.612 120.500 0.104 0.000 2.673 188 R HA 0.360 4.696 4.340 -0.007 0.000 0.281 188 R C -0.689 175.630 176.300 0.032 0.000 0.991 188 R CA -0.858 55.296 56.100 0.091 0.000 0.896 188 R CB 1.018 31.367 30.300 0.083 0.000 1.201 188 R HN -0.118 nan 8.270 nan 0.000 0.457 189 Q N 2.568 122.377 119.800 0.016 0.000 2.815 189 Q HA 0.077 4.413 4.340 -0.007 0.000 0.235 189 Q C -0.131 175.871 176.000 0.003 0.000 1.354 189 Q CA 0.206 56.009 55.803 0.000 0.000 0.953 189 Q CB 0.463 29.194 28.738 -0.011 0.000 1.613 189 Q HN 0.733 nan 8.270 nan 0.000 0.572 190 T N -3.289 111.269 114.554 0.007 0.000 2.780 190 T HA 0.536 4.881 4.350 -0.007 0.000 0.263 190 T C 0.902 175.610 174.700 0.014 0.000 0.993 190 T CA -0.340 61.765 62.100 0.009 0.000 1.010 190 T CB 0.843 69.716 68.868 0.009 0.000 1.642 190 T HN 0.227 nan 8.240 nan 0.000 0.587 191 A N 0.318 123.148 122.820 0.017 0.000 2.302 191 A HA 0.202 4.518 4.320 -0.007 0.000 0.219 191 A C 1.084 178.692 177.584 0.039 0.000 1.243 191 A CA -0.465 51.585 52.037 0.022 0.000 0.856 191 A CB -1.227 17.784 19.000 0.018 0.000 0.893 191 A HN 0.751 nan 8.150 nan 0.000 0.491 192 Q N -0.351 119.482 119.800 0.055 0.000 2.349 192 Q HA 0.467 4.802 4.340 -0.007 0.000 0.287 192 Q C -0.131 175.943 176.000 0.122 0.000 1.044 192 Q CA 0.488 56.358 55.803 0.110 0.000 0.918 192 Q CB 0.396 29.236 28.738 0.170 0.000 1.242 192 Q HN 0.355 nan 8.270 nan 0.000 0.405 193 A N 1.594 124.517 122.820 0.172 0.000 2.475 193 A HA 0.721 5.037 4.320 -0.007 0.000 0.301 193 A C -0.735 177.019 177.584 0.282 0.000 1.059 193 A CA -0.490 51.639 52.037 0.153 0.000 0.710 193 A CB 1.624 20.679 19.000 0.091 0.000 1.288 193 A HN 0.965 nan 8.150 nan 0.000 0.408 194 A N 0.919 123.880 122.820 0.236 0.000 2.540 194 A HA 0.509 4.825 4.320 -0.007 0.000 0.239 194 A C 0.987 178.694 177.584 0.205 0.000 1.061 194 A CA 0.571 52.797 52.037 0.315 0.000 0.758 194 A CB -0.314 18.791 19.000 0.175 0.000 0.991 194 A HN 1.952 nan 8.150 nan 0.000 0.502 195 G N 0.807 109.725 108.800 0.198 0.000 2.651 195 G HA2 0.442 4.398 3.960 -0.007 0.000 0.260 195 G HA3 0.442 4.398 3.960 -0.007 0.000 0.260 195 G C 0.550 175.500 174.900 0.082 0.000 1.216 195 G CA 0.297 45.462 45.100 0.109 0.000 0.913 195 G HN 1.357 nan 8.290 nan 0.000 0.535 196 T N -1.331 113.255 114.554 0.052 0.000 2.930 196 T HA 0.282 4.628 4.350 -0.007 0.000 0.306 196 T C -0.141 174.575 174.700 0.026 0.000 1.045 196 T CA -0.327 61.794 62.100 0.035 0.000 1.134 196 T CB 1.428 70.312 68.868 0.026 0.000 0.961 196 T HN 0.427 nan 8.240 nan 0.000 0.545 197 D N 0.633 121.042 120.400 0.014 0.000 2.437 197 D HA 0.606 5.242 4.640 -0.007 0.000 0.259 197 D C -0.376 175.912 176.300 -0.019 0.000 1.118 197 D CA -0.323 53.673 54.000 -0.007 0.000 1.017 197 D CB 1.623 42.414 40.800 -0.015 0.000 1.120 197 D HN 0.750 nan 8.370 nan 0.000 0.541 198 T N -0.197 114.330 114.554 -0.045 0.000 2.896 198 T HA 0.427 4.773 4.350 -0.007 0.000 0.297 198 T C -0.572 174.046 174.700 -0.136 0.000 1.108 198 T CA -0.754 61.311 62.100 -0.057 0.000 1.004 198 T CB 1.513 70.367 68.868 -0.023 0.000 1.159 198 T HN 0.228 nan 8.240 nan 0.000 0.499 199 T N 1.885 116.288 114.554 -0.253 0.000 2.907 199 T HA 0.378 4.724 4.350 -0.007 0.000 0.298 199 T C 0.502 174.973 174.700 -0.381 0.000 1.017 199 T CA -0.316 61.509 62.100 -0.458 0.000 1.118 199 T CB 0.056 68.319 68.868 -1.009 0.000 0.948 199 T HN 0.391 nan 8.240 nan 0.000 0.531 200 I N 3.790 124.192 120.570 -0.280 0.000 2.260 200 I HA 0.059 4.225 4.170 -0.007 0.000 0.297 200 I C 1.752 177.806 176.117 -0.105 0.000 1.143 200 I CA -0.223 60.984 61.300 -0.155 0.000 1.271 200 I CB 0.160 38.088 38.000 -0.120 0.000 1.461 200 I HN 0.755 nan 8.210 nan 0.000 0.530 201 T N 4.723 119.274 114.554 -0.006 0.000 2.653 201 T HA -0.255 4.091 4.350 -0.007 0.000 0.268 201 T C 1.858 176.618 174.700 0.100 0.000 1.035 201 T CA 1.584 63.807 62.100 0.205 0.000 1.154 201 T CB -0.146 68.946 68.868 0.373 0.000 0.862 201 T HN 0.524 nan 8.240 nan 0.000 0.441 202 L N 1.893 123.077 121.223 -0.064 0.000 2.042 202 L HA -0.121 4.215 4.340 -0.007 0.000 0.210 202 L C 1.874 178.758 176.870 0.024 0.000 1.076 202 L CA 1.806 56.583 54.840 -0.105 0.000 0.749 202 L CB -0.835 41.010 42.059 -0.357 0.000 0.893 202 L HN 0.114 nan 8.230 nan 0.000 0.432 203 N N -0.691 118.025 118.700 0.027 0.000 2.142 203 N HA -0.119 4.617 4.740 -0.007 0.000 0.186 203 N C 1.902 177.515 175.510 0.171 0.000 1.023 203 N CA 1.638 54.748 53.050 0.100 0.000 0.852 203 N CB -0.675 37.840 38.487 0.046 0.000 0.998 203 N HN 0.271 nan 8.380 nan 0.000 0.424 204 V N 1.782 121.778 119.914 0.138 0.000 2.252 204 V HA -0.224 3.892 4.120 -0.007 0.000 0.249 204 V C 2.367 178.615 176.094 0.258 0.000 1.056 204 V CA 1.404 63.838 62.300 0.224 0.000 1.022 204 V CB -0.725 31.258 31.823 0.266 0.000 0.641 204 V HN 0.243 nan 8.190 nan 0.000 0.445 205 L N 0.047 121.379 121.223 0.182 0.000 2.042 205 L HA -0.212 4.124 4.340 -0.007 0.000 0.210 205 L C 2.739 179.743 176.870 0.222 0.000 1.076 205 L CA 1.687 56.607 54.840 0.134 0.000 0.749 205 L CB -0.847 41.283 42.059 0.119 0.000 0.893 205 L HN 0.383 nan 8.230 nan 0.000 0.432 206 A N -0.743 122.231 122.820 0.258 0.000 1.902 206 A HA -0.279 4.037 4.320 -0.007 0.000 0.217 206 A C 2.013 179.747 177.584 0.250 0.000 1.181 206 A CA 1.725 53.930 52.037 0.279 0.000 0.623 206 A CB -1.015 18.124 19.000 0.232 0.000 0.818 206 A HN 0.657 nan 8.150 nan 0.000 0.443 207 W N 0.585 121.894 121.300 0.014 0.000 2.418 207 W HA -0.025 4.630 4.660 -0.008 0.000 0.292 207 W C 1.624 177.998 176.519 -0.241 0.000 1.213 207 W CA 1.426 58.695 57.345 -0.126 0.000 1.283 207 W CB -0.258 29.171 29.460 -0.051 0.000 1.119 207 W HN 0.237 nan 8.180 nan 0.000 0.542 208 L N -0.529 120.547 121.223 -0.245 0.000 2.083 208 L HA -0.263 4.073 4.340 -0.007 0.000 0.209 208 L C 2.299 178.952 176.870 -0.363 0.000 1.083 208 L CA 1.477 55.980 54.840 -0.562 0.000 0.752 208 L CB -1.248 40.493 42.059 -0.530 0.000 0.899 208 L HN -0.004 nan 8.230 nan 0.000 0.433 209 Y N -0.030 120.186 120.300 -0.141 0.000 2.165 209 Y HA -0.294 4.252 4.550 -0.007 0.000 0.286 209 Y C 2.693 178.490 175.900 -0.171 0.000 1.155 209 Y CA 1.152 59.190 58.100 -0.103 0.000 1.164 209 Y CB -0.469 37.959 38.460 -0.054 0.000 0.978 209 Y HN 0.158 nan 8.280 nan 0.000 0.513 210 A N 0.179 122.927 122.820 -0.121 0.000 1.908 210 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 210 A C 2.428 179.772 177.584 -0.400 0.000 1.181 210 A CA 1.862 53.723 52.037 -0.293 0.000 0.627 210 A CB -1.294 17.408 19.000 -0.497 0.000 0.818 210 A HN 0.440 nan 8.150 nan 0.000 0.445 211 A N -0.662 121.838 122.820 -0.533 0.000 1.908 211 A HA -0.037 4.279 4.320 -0.007 0.000 0.218 211 A C 2.244 179.741 177.584 -0.145 0.000 1.181 211 A CA 1.963 53.752 52.037 -0.414 0.000 0.627 211 A CB -0.875 17.811 19.000 -0.522 0.000 0.818 211 A HN 0.413 nan 8.150 nan 0.000 0.445 212 V N 0.056 119.926 119.914 -0.072 0.000 2.323 212 V HA -0.213 3.903 4.120 -0.007 0.000 0.244 212 V C 2.359 178.417 176.094 -0.060 0.000 1.041 212 V CA 1.847 64.108 62.300 -0.064 0.000 1.025 212 V CB -0.652 31.140 31.823 -0.052 0.000 0.656 212 V HN 0.577 nan 8.190 nan 0.000 0.451 213 I N 0.837 121.378 120.570 -0.048 0.000 2.454 213 I HA -0.213 3.953 4.170 -0.007 0.000 0.254 213 I C 2.049 178.131 176.117 -0.057 0.000 1.156 213 I CA 1.529 62.805 61.300 -0.040 0.000 1.433 213 I CB -0.418 37.563 38.000 -0.031 0.000 1.082 213 I HN 0.337 nan 8.210 nan 0.000 0.432 214 N N 0.232 118.877 118.700 -0.092 0.000 2.336 214 N HA 0.048 4.784 4.740 -0.007 0.000 0.189 214 N C 1.090 176.565 175.510 -0.058 0.000 1.113 214 N CA 0.962 53.963 53.050 -0.082 0.000 0.858 214 N CB 0.660 39.066 38.487 -0.136 0.000 0.970 214 N HN 0.360 nan 8.380 nan 0.000 0.471 215 G N -0.732 108.033 108.800 -0.058 0.000 2.284 215 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.201 215 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.201 215 G C -0.395 174.476 174.900 -0.049 0.000 0.998 215 G CA -0.032 45.041 45.100 -0.045 0.000 0.651 215 G HN 0.462 nan 8.290 nan 0.000 0.489 216 D N 0.403 120.776 120.400 -0.045 0.000 2.232 216 D HA 0.645 5.281 4.640 -0.007 0.000 0.242 216 D C 1.179 177.371 176.300 -0.179 0.000 1.093 216 D CA -0.447 53.544 54.000 -0.014 0.000 0.845 216 D CB 0.669 41.530 40.800 0.100 0.000 1.124 216 D HN 0.338 nan 8.370 nan 0.000 0.467 217 R N 3.147 123.467 120.500 -0.299 0.000 2.572 217 R HA 0.117 4.453 4.340 -0.007 0.000 0.370 217 R C 1.417 177.254 176.300 -0.771 0.000 1.005 217 R CA -0.401 55.309 56.100 -0.650 0.000 1.146 217 R CB 0.338 30.420 30.300 -0.364 0.000 1.390 217 R HN 0.620 nan 8.270 nan 0.000 0.553 218 W N 1.257 122.226 121.300 -0.552 0.000 2.421 218 W HA -0.180 4.475 4.660 -0.008 0.000 0.270 218 W C 0.392 176.755 176.519 -0.261 0.000 1.233 218 W CA 0.753 57.921 57.345 -0.296 0.000 1.226 218 W CB -0.516 28.889 29.460 -0.092 0.000 1.121 218 W HN 0.046 nan 8.180 nan 0.000 0.579 219 F N -0.310 119.162 119.950 -0.797 0.000 2.746 219 F HA 0.367 4.889 4.527 -0.008 0.000 0.297 219 F C 0.882 176.438 175.800 -0.406 0.000 1.113 219 F CA -1.051 56.395 58.000 -0.925 0.000 1.367 219 F CB -1.535 36.652 39.000 -1.355 0.000 1.111 219 F HN -0.363 nan 8.300 nan 0.000 0.590 220 L N 2.928 123.786 121.223 -0.609 0.000 2.482 220 L HA 0.166 4.502 4.340 -0.007 0.000 0.273 220 L C -0.032 176.761 176.870 -0.129 0.000 1.228 220 L CA -0.181 54.473 54.840 -0.311 0.000 0.827 220 L CB 0.013 41.831 42.059 -0.402 0.000 1.099 220 L HN 0.582 nan 8.230 nan 0.000 0.494 221 N N 0.050 118.721 118.700 -0.048 0.000 2.902 221 N HA 0.380 5.116 4.740 -0.007 0.000 0.268 221 N C -0.128 175.349 175.510 -0.054 0.000 1.450 221 N CA -0.731 52.330 53.050 0.018 0.000 0.819 221 N CB 0.676 39.288 38.487 0.208 0.000 1.540 221 N HN 0.421 nan 8.380 nan 0.000 0.545 222 R N -1.034 119.340 120.500 -0.210 0.000 2.310 222 R HA 0.317 4.653 4.340 -0.007 0.000 0.202 222 R C -0.514 175.532 176.300 -0.423 0.000 0.933 222 R CA 0.019 55.891 56.100 -0.379 0.000 1.054 222 R CB -0.449 29.541 30.300 -0.516 0.000 0.985 222 R HN 0.301 nan 8.270 nan 0.000 0.489 223 F N 0.346 120.289 119.950 -0.011 0.000 2.380 223 F HA 0.429 4.955 4.527 -0.002 0.000 0.319 223 F C 0.947 176.747 175.800 0.001 0.000 1.113 223 F CA -0.494 57.506 58.000 -0.001 0.000 1.056 223 F CB 1.385 40.389 39.000 0.006 0.000 1.289 223 F HN -0.213 nan 8.300 nan 0.000 0.515 224 T N -0.953 113.733 114.554 0.221 0.000 2.831 224 T HA 0.631 4.976 4.350 -0.007 0.000 0.287 224 T C -1.024 173.757 174.700 0.134 0.000 1.070 224 T CA -0.343 61.836 62.100 0.131 0.000 1.010 224 T CB 1.798 70.713 68.868 0.079 0.000 1.264 224 T HN 0.755 nan 8.240 nan 0.000 0.532 225 T N 0.318 114.934 114.554 0.103 0.000 2.821 225 T HA 0.645 4.991 4.350 -0.007 0.000 0.306 225 T C -0.744 174.011 174.700 0.092 0.000 1.313 225 T CA -0.295 61.870 62.100 0.108 0.000 1.012 225 T CB 1.327 70.285 68.868 0.150 0.000 1.298 225 T HN 0.958 nan 8.240 nan 0.000 0.502 226 T N 1.418 116.030 114.554 0.097 0.000 2.927 226 T HA 0.483 4.829 4.350 -0.007 0.000 0.281 226 T C 1.380 176.152 174.700 0.120 0.000 0.998 226 T CA -0.771 61.380 62.100 0.086 0.000 1.019 226 T CB 1.047 69.957 68.868 0.070 0.000 1.061 226 T HN 0.385 nan 8.240 nan 0.000 0.518 227 L N 1.511 122.793 121.223 0.099 0.000 2.012 227 L HA -0.024 4.312 4.340 -0.007 0.000 0.210 227 L C 2.387 179.363 176.870 0.177 0.000 1.073 227 L CA 1.932 56.848 54.840 0.126 0.000 0.748 227 L CB -1.320 40.787 42.059 0.081 0.000 0.891 227 L HN 0.861 nan 8.230 nan 0.000 0.431 228 N N -0.806 117.966 118.700 0.120 0.000 2.142 228 N HA -0.181 4.555 4.740 -0.007 0.000 0.186 228 N C 1.465 177.035 175.510 0.100 0.000 1.023 228 N CA 1.410 54.521 53.050 0.102 0.000 0.852 228 N CB -0.061 38.467 38.487 0.067 0.000 0.998 228 N HN 0.355 nan 8.380 nan 0.000 0.424 229 D N -0.605 119.855 120.400 0.101 0.000 2.178 229 D HA -0.145 4.491 4.640 -0.007 0.000 0.202 229 D C 1.553 177.908 176.300 0.092 0.000 0.974 229 D CA 0.533 54.580 54.000 0.078 0.000 0.841 229 D CB -0.351 40.492 40.800 0.071 0.000 0.953 229 D HN 0.308 nan 8.370 nan 0.000 0.478 230 F N 2.047 122.013 119.950 0.026 0.000 2.102 230 F HA -0.149 4.376 4.527 -0.003 0.000 0.298 230 F C 1.762 177.584 175.800 0.037 0.000 1.105 230 F CA 1.113 59.128 58.000 0.025 0.000 1.239 230 F CB -0.179 38.841 39.000 0.034 0.000 0.991 230 F HN -0.170 nan 8.300 nan 0.000 0.474 231 N N 0.797 119.580 118.700 0.140 0.000 2.519 231 N HA -0.108 4.628 4.740 -0.007 0.000 0.186 231 N C 1.830 177.315 175.510 -0.043 0.000 1.062 231 N CA 0.947 54.035 53.050 0.063 0.000 0.910 231 N CB -0.289 38.296 38.487 0.163 0.000 0.958 231 N HN 0.405 nan 8.380 nan 0.000 0.445 232 L N -0.492 120.694 121.223 -0.062 0.000 2.127 232 L HA -0.008 4.328 4.340 -0.007 0.000 0.203 232 L C 2.008 178.815 176.870 -0.105 0.000 1.080 232 L CA 0.482 55.286 54.840 -0.061 0.000 0.768 232 L CB -0.214 41.825 42.059 -0.034 0.000 0.924 232 L HN -0.063 nan 8.230 nan 0.000 0.444 233 V N 0.206 120.018 119.914 -0.171 0.000 2.358 233 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 233 V C 2.785 178.786 176.094 -0.157 0.000 1.047 233 V CA 1.656 63.870 62.300 -0.143 0.000 1.035 233 V CB -0.948 30.751 31.823 -0.207 0.000 0.658 233 V HN 0.444 nan 8.190 nan 0.000 0.452 234 A N -0.390 122.193 122.820 -0.396 0.000 1.892 234 A HA -0.321 3.995 4.320 -0.007 0.000 0.218 234 A C 2.284 179.869 177.584 0.002 0.000 1.188 234 A CA 2.600 54.490 52.037 -0.245 0.000 0.631 234 A CB -0.568 18.303 19.000 -0.216 0.000 0.822 234 A HN 0.494 nan 8.150 nan 0.000 0.447 235 M N -0.981 118.605 119.600 -0.022 0.000 2.159 235 M HA -0.156 4.320 4.480 -0.007 0.000 0.263 235 M C 1.867 178.155 176.300 -0.021 0.000 1.063 235 M CA 1.535 56.839 55.300 0.006 0.000 1.110 235 M CB -0.055 32.540 32.600 -0.007 0.000 1.374 235 M HN 0.213 nan 8.290 nan 0.000 0.411 236 K N -0.641 119.708 120.400 -0.085 0.000 2.097 236 K HA -0.114 4.202 4.320 -0.007 0.000 0.205 236 K C 1.161 177.597 176.600 -0.273 0.000 1.050 236 K CA 1.439 57.597 56.287 -0.215 0.000 0.938 236 K CB -0.314 31.976 32.500 -0.351 0.000 0.718 236 K HN 0.451 nan 8.250 nan 0.000 0.442 237 Y N 0.790 121.072 120.300 -0.030 0.000 2.493 237 Y HA 0.080 4.628 4.550 -0.004 0.000 0.275 237 Y C 0.273 176.287 175.900 0.190 0.000 1.183 237 Y CA -0.593 57.527 58.100 0.033 0.000 1.258 237 Y CB -0.310 38.101 38.460 -0.082 0.000 1.108 237 Y HN 0.158 nan 8.280 nan 0.000 0.521 238 N N 0.107 118.946 118.700 0.231 0.000 2.738 238 N HA -0.271 4.465 4.740 -0.007 0.000 0.249 238 N C -1.551 174.112 175.510 0.255 0.000 1.047 238 N CA 0.407 53.570 53.050 0.188 0.000 0.707 238 N CB -1.600 36.956 38.487 0.114 0.000 0.937 238 N HN 0.280 nan 8.380 nan 0.000 0.545 239 Y N 0.328 120.666 120.300 0.064 0.000 2.457 239 Y HA 0.423 4.969 4.550 -0.006 0.000 0.333 239 Y C 1.041 176.993 175.900 0.087 0.000 1.119 239 Y CA -0.932 57.213 58.100 0.076 0.000 1.143 239 Y CB 1.049 39.562 38.460 0.087 0.000 1.230 239 Y HN 0.091 nan 8.280 nan 0.000 0.469 240 E N 3.901 124.217 120.200 0.193 0.000 2.398 240 E HA 0.124 4.470 4.350 -0.007 0.000 0.263 240 E C -2.370 174.393 176.600 0.273 0.000 1.046 240 E CA -1.692 54.818 56.400 0.183 0.000 0.908 240 E CB 0.153 29.938 29.700 0.141 0.000 0.963 240 E HN 0.263 nan 8.360 nan 0.000 0.431 241 P HA -0.025 nan 4.420 nan 0.000 0.268 241 P C -0.716 176.781 177.300 0.328 0.000 1.205 241 P CA -0.203 63.052 63.100 0.259 0.000 0.771 241 P CB 0.402 32.203 31.700 0.167 0.000 0.858 242 L N 3.724 125.180 121.223 0.388 0.000 2.371 242 L HA 0.414 4.749 4.340 -0.007 0.000 0.272 242 L C 0.549 177.514 176.870 0.158 0.000 1.124 242 L CA 0.650 55.691 54.840 0.334 0.000 0.816 242 L CB 0.457 42.614 42.059 0.164 0.000 1.129 242 L HN 0.506 nan 8.230 nan 0.000 0.448 243 T N 0.484 115.039 114.554 0.003 0.000 2.940 243 T HA 0.311 4.657 4.350 -0.007 0.000 0.288 243 T C 0.496 175.140 174.700 -0.092 0.000 1.045 243 T CA -0.509 61.507 62.100 -0.140 0.000 1.018 243 T CB 1.322 69.961 68.868 -0.382 0.000 1.151 243 T HN 0.508 nan 8.240 nan 0.000 0.529 244 Q N 0.115 119.876 119.800 -0.065 0.000 2.167 244 Q HA -0.071 4.265 4.340 -0.007 0.000 0.202 244 Q C 1.459 177.445 176.000 -0.024 0.000 0.970 244 Q CA 1.825 57.613 55.803 -0.026 0.000 0.855 244 Q CB -0.698 28.032 28.738 -0.012 0.000 0.911 244 Q HN 0.748 nan 8.270 nan 0.000 0.438 245 D N -1.003 119.353 120.400 -0.073 0.000 2.144 245 D HA -0.153 4.482 4.640 -0.007 0.000 0.199 245 D C 1.536 177.879 176.300 0.072 0.000 0.984 245 D CA 1.347 55.331 54.000 -0.027 0.000 0.834 245 D CB -0.204 40.560 40.800 -0.060 0.000 0.955 245 D HN 0.580 nan 8.370 nan 0.000 0.465 246 H N -0.486 118.607 119.070 0.037 0.000 2.357 246 H HA -0.036 4.515 4.556 -0.008 0.000 0.301 246 H C 2.243 177.586 175.328 0.025 0.000 1.082 246 H CA 0.683 56.754 56.048 0.039 0.000 1.342 246 H CB 0.197 29.986 29.762 0.045 0.000 1.389 246 H HN -0.051 nan 8.280 nan 0.000 0.511 247 V N 1.390 121.385 119.914 0.134 0.000 2.332 247 V HA -0.272 3.843 4.120 -0.007 0.000 0.248 247 V C 1.736 177.859 176.094 0.048 0.000 1.055 247 V CA 1.997 64.337 62.300 0.066 0.000 1.038 247 V CB -0.333 31.510 31.823 0.033 0.000 0.651 247 V HN 0.489 nan 8.190 nan 0.000 0.450 248 D N -0.083 120.344 120.400 0.045 0.000 2.117 248 D HA -0.107 4.528 4.640 -0.007 0.000 0.197 248 D C 2.070 178.389 176.300 0.032 0.000 0.987 248 D CA 1.271 55.290 54.000 0.031 0.000 0.829 248 D CB -0.223 40.595 40.800 0.030 0.000 0.961 248 D HN 0.410 nan 8.370 nan 0.000 0.460 249 I N 0.560 121.166 120.570 0.061 0.000 2.286 249 I HA -0.221 3.945 4.170 -0.007 0.000 0.248 249 I C 2.022 178.151 176.117 0.019 0.000 1.115 249 I CA 0.720 62.057 61.300 0.061 0.000 1.392 249 I CB -0.054 38.008 38.000 0.104 0.000 1.065 249 I HN -0.052 nan 8.210 nan 0.000 0.418 250 L N 0.395 121.622 121.223 0.006 0.000 2.610 250 L HA 0.029 4.365 4.340 -0.007 0.000 0.232 250 L C 2.379 179.149 176.870 -0.168 0.000 1.149 250 L CA 0.245 55.035 54.840 -0.082 0.000 0.872 250 L CB -0.822 41.230 42.059 -0.012 0.000 0.992 250 L HN 0.270 nan 8.230 nan 0.000 0.447 251 G N 1.643 110.392 108.800 -0.085 0.000 2.586 251 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.218 251 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.218 251 G C -0.627 174.200 174.900 -0.123 0.000 1.216 251 G CA 0.832 45.883 45.100 -0.083 0.000 0.786 251 G HN 0.301 nan 8.290 nan 0.000 0.583 252 P HA -0.077 nan 4.420 nan 0.000 0.215 252 P C 2.111 179.309 177.300 -0.170 0.000 1.157 252 P CA 0.869 63.908 63.100 -0.102 0.000 0.874 252 P CB -0.190 31.472 31.700 -0.064 0.000 0.790 253 L N -1.195 119.863 121.223 -0.275 0.000 2.131 253 L HA -0.149 4.187 4.340 -0.007 0.000 0.210 253 L C 2.612 179.110 176.870 -0.620 0.000 1.092 253 L CA 1.555 56.133 54.840 -0.436 0.000 0.759 253 L CB -0.964 40.740 42.059 -0.592 0.000 0.903 253 L HN 0.080 nan 8.230 nan 0.000 0.435 254 S N -0.258 115.065 115.700 -0.628 0.000 2.368 254 S HA -0.143 4.322 4.470 -0.007 0.000 0.224 254 S C 2.130 176.669 174.600 -0.101 0.000 1.029 254 S CA 1.190 59.192 58.200 -0.330 0.000 0.988 254 S CB -0.016 63.085 63.200 -0.166 0.000 0.838 254 S HN 0.432 nan 8.310 nan 0.000 0.462 255 A N 0.894 123.650 122.820 -0.106 0.000 1.898 255 A HA -0.101 4.215 4.320 -0.007 0.000 0.216 255 A C 2.179 179.739 177.584 -0.040 0.000 1.181 255 A CA 1.652 53.658 52.037 -0.052 0.000 0.620 255 A CB -0.913 18.058 19.000 -0.048 0.000 0.819 255 A HN 0.716 nan 8.150 nan 0.000 0.442 256 Q N -0.250 119.514 119.800 -0.059 0.000 2.124 256 Q HA -0.161 4.175 4.340 -0.007 0.000 0.202 256 Q C 1.893 177.886 176.000 -0.011 0.000 0.977 256 Q CA 2.116 57.896 55.803 -0.038 0.000 0.850 256 Q CB -0.178 28.530 28.738 -0.050 0.000 0.901 256 Q HN 0.752 nan 8.270 nan 0.000 0.429 257 T N -4.613 109.949 114.554 0.014 0.000 3.065 257 T HA 0.256 4.602 4.350 -0.007 0.000 0.252 257 T C 1.269 175.999 174.700 0.049 0.000 1.099 257 T CA 0.527 62.663 62.100 0.060 0.000 1.063 257 T CB 0.403 69.381 68.868 0.184 0.000 0.948 257 T HN 0.472 nan 8.240 nan 0.000 0.506 258 G N 1.637 110.460 108.800 0.038 0.000 2.168 258 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.257 258 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.257 258 G C -0.030 174.899 174.900 0.049 0.000 0.997 258 G CA 0.377 45.494 45.100 0.028 0.000 0.708 258 G HN 0.681 nan 8.290 nan 0.000 0.520 259 I N 1.174 121.815 120.570 0.118 0.000 2.339 259 I HA 0.595 4.761 4.170 -0.007 0.000 0.290 259 I C 0.923 177.147 176.117 0.179 0.000 0.994 259 I CA -0.539 60.835 61.300 0.123 0.000 1.191 259 I CB 1.662 39.717 38.000 0.091 0.000 1.343 259 I HN 0.258 nan 8.210 nan 0.000 0.458 260 A N 5.554 128.432 122.820 0.097 0.000 2.483 260 A HA 0.226 4.542 4.320 -0.007 0.000 0.238 260 A C 1.327 178.990 177.584 0.131 0.000 1.070 260 A CA -0.323 51.769 52.037 0.091 0.000 0.770 260 A CB 0.445 19.473 19.000 0.046 0.000 1.008 260 A HN 0.659 nan 8.150 nan 0.000 0.497 261 V N 2.708 122.702 119.914 0.134 0.000 2.255 261 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 261 V C 2.380 178.496 176.094 0.038 0.000 1.051 261 V CA 2.391 64.776 62.300 0.142 0.000 1.018 261 V CB -0.987 30.888 31.823 0.087 0.000 0.641 261 V HN 0.815 nan 8.190 nan 0.000 0.445 262 L N -0.251 120.981 121.223 0.015 0.000 2.275 262 L HA -0.144 4.192 4.340 -0.007 0.000 0.215 262 L C 2.212 179.089 176.870 0.012 0.000 1.119 262 L CA 1.050 55.885 54.840 -0.009 0.000 0.790 262 L CB -0.611 41.456 42.059 0.013 0.000 0.919 262 L HN 0.365 nan 8.230 nan 0.000 0.443 263 D N -0.388 120.026 120.400 0.022 0.000 2.103 263 D HA -0.188 4.448 4.640 -0.007 0.000 0.199 263 D C 2.065 178.359 176.300 -0.010 0.000 0.978 263 D CA 1.054 55.066 54.000 0.020 0.000 0.829 263 D CB -0.030 40.777 40.800 0.012 0.000 0.981 263 D HN 0.106 nan 8.370 nan 0.000 0.464 264 M N 0.314 119.883 119.600 -0.052 0.000 2.149 264 M HA -0.133 4.343 4.480 -0.007 0.000 0.261 264 M C 1.967 178.212 176.300 -0.092 0.000 1.064 264 M CA 1.159 56.374 55.300 -0.141 0.000 1.102 264 M CB -0.465 31.939 32.600 -0.327 0.000 1.369 264 M HN 0.050 nan 8.290 nan 0.000 0.408 265 C N -0.632 118.612 119.300 -0.093 0.000 2.440 265 C HA -0.018 4.438 4.460 -0.007 0.000 0.278 265 C C 2.844 177.892 174.990 0.095 0.000 1.295 265 C CA 0.777 59.718 59.018 -0.129 0.000 1.738 265 C CB -1.742 25.775 27.740 -0.372 0.000 1.987 265 C HN 0.698 nan 8.230 nan 0.000 0.492 266 A N 0.739 123.608 122.820 0.082 0.000 1.908 266 A HA -0.004 4.312 4.320 -0.007 0.000 0.218 266 A C 2.377 180.010 177.584 0.081 0.000 1.181 266 A CA 2.206 54.310 52.037 0.112 0.000 0.627 266 A CB -0.947 18.135 19.000 0.138 0.000 0.818 266 A HN 0.574 nan 8.150 nan 0.000 0.445 267 A N -0.452 122.397 122.820 0.048 0.000 1.883 267 A HA -0.062 4.254 4.320 -0.007 0.000 0.217 267 A C 2.154 179.738 177.584 -0.001 0.000 1.186 267 A CA 1.838 53.894 52.037 0.031 0.000 0.624 267 A CB -0.683 18.337 19.000 0.033 0.000 0.822 267 A HN 0.810 nan 8.150 nan 0.000 0.444 268 L N 0.078 121.301 121.223 0.000 0.000 2.046 268 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 268 L C 2.251 179.097 176.870 -0.041 0.000 1.077 268 L CA 2.690 57.524 54.840 -0.011 0.000 0.747 268 L CB -0.666 41.438 42.059 0.074 0.000 0.896 268 L HN 0.458 nan 8.230 nan 0.000 0.432 269 K N -0.450 119.973 120.400 0.039 0.000 2.103 269 K HA -0.284 4.032 4.320 -0.007 0.000 0.207 269 K C 2.153 178.679 176.600 -0.124 0.000 1.048 269 K CA 1.992 58.236 56.287 -0.072 0.000 0.930 269 K CB -0.174 32.338 32.500 0.020 0.000 0.716 269 K HN 0.597 nan 8.250 nan 0.000 0.444 270 E N 0.461 120.621 120.200 -0.066 0.000 2.072 270 E HA -0.164 4.181 4.350 -0.007 0.000 0.191 270 E C 2.115 178.677 176.600 -0.064 0.000 0.985 270 E CA 0.832 57.198 56.400 -0.056 0.000 0.801 270 E CB -0.002 29.695 29.700 -0.005 0.000 0.750 270 E HN 0.311 nan 8.360 nan 0.000 0.452 271 L N 0.531 121.705 121.223 -0.083 0.000 2.083 271 L HA -0.198 4.138 4.340 -0.007 0.000 0.209 271 L C 2.514 179.287 176.870 -0.162 0.000 1.083 271 L CA 0.813 55.603 54.840 -0.084 0.000 0.752 271 L CB -0.289 41.706 42.059 -0.107 0.000 0.899 271 L HN 0.250 nan 8.230 nan 0.000 0.433 272 L N -1.005 120.026 121.223 -0.320 0.000 2.056 272 L HA -0.206 4.129 4.340 -0.007 0.000 0.207 272 L C 2.602 179.115 176.870 -0.596 0.000 1.078 272 L CA 1.287 55.733 54.840 -0.655 0.000 0.749 272 L CB -0.325 41.086 42.059 -1.081 0.000 0.901 272 L HN 0.317 nan 8.230 nan 0.000 0.433 273 Q N -0.418 119.196 119.800 -0.311 0.000 2.187 273 Q HA -0.084 4.252 4.340 -0.007 0.000 0.199 273 Q C 1.283 177.279 176.000 -0.008 0.000 0.957 273 Q CA 1.212 56.974 55.803 -0.069 0.000 0.857 273 Q CB 0.134 28.858 28.738 -0.024 0.000 0.929 273 Q HN 0.606 nan 8.270 nan 0.000 0.453 274 N N -0.760 117.926 118.700 -0.024 0.000 2.220 274 N HA 0.182 4.918 4.740 -0.007 0.000 0.195 274 N C 0.219 175.757 175.510 0.046 0.000 1.123 274 N CA 0.106 53.171 53.050 0.024 0.000 0.874 274 N CB 1.266 39.778 38.487 0.041 0.000 0.995 274 N HN 0.171 nan 8.380 nan 0.000 0.498 275 G N 1.482 110.298 108.800 0.027 0.000 2.698 275 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.233 275 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.233 275 G C 0.254 175.233 174.900 0.131 0.000 1.352 275 G CA -0.186 44.951 45.100 0.060 0.000 0.879 275 G HN 0.122 nan 8.290 nan 0.000 0.567 276 M N 1.418 121.116 119.600 0.164 0.000 2.333 276 M HA 0.161 4.637 4.480 -0.007 0.000 0.257 276 M C 1.155 177.552 176.300 0.161 0.000 1.078 276 M CA 0.642 56.115 55.300 0.289 0.000 1.005 276 M CB -0.175 32.606 32.600 0.302 0.000 1.444 276 M HN 0.785 nan 8.290 nan 0.000 0.496 277 N N 1.573 120.324 118.700 0.085 0.000 2.724 277 N HA -0.227 4.509 4.740 -0.007 0.000 0.293 277 N C 0.720 176.198 175.510 -0.052 0.000 1.090 277 N CA 0.334 53.393 53.050 0.014 0.000 0.793 277 N CB -1.473 37.021 38.487 0.013 0.000 0.958 277 N HN 0.637 nan 8.380 nan 0.000 0.575 278 G N 0.225 109.007 108.800 -0.031 0.000 2.257 278 G HA2 -0.399 3.557 3.960 -0.007 0.000 0.267 278 G HA3 -0.399 3.557 3.960 -0.007 0.000 0.267 278 G C 0.314 175.155 174.900 -0.097 0.000 0.984 278 G CA 0.962 46.030 45.100 -0.055 0.000 0.626 278 G HN 0.765 nan 8.290 nan 0.000 0.540 279 R N 0.289 120.691 120.500 -0.163 0.000 2.607 279 R HA 0.663 4.999 4.340 -0.007 0.000 0.261 279 R C 0.353 176.638 176.300 -0.024 0.000 1.051 279 R CA 0.173 56.105 56.100 -0.280 0.000 1.110 279 R CB 0.928 30.694 30.300 -0.891 0.000 1.158 279 R HN 0.385 nan 8.270 nan 0.000 0.543 280 T N -1.758 112.816 114.554 0.033 0.000 2.893 280 T HA 0.619 4.965 4.350 -0.007 0.000 0.291 280 T C -0.205 174.717 174.700 0.370 0.000 1.028 280 T CA -0.822 61.400 62.100 0.204 0.000 0.995 280 T CB 1.009 69.954 68.868 0.128 0.000 1.051 280 T HN 0.354 nan 8.240 nan 0.000 0.470 281 I N 2.982 123.741 120.570 0.316 0.000 2.406 281 I HA 0.343 4.509 4.170 -0.007 0.000 0.290 281 I C 0.265 176.385 176.117 0.005 0.000 0.999 281 I CA -1.132 60.214 61.300 0.076 0.000 1.124 281 I CB 1.516 39.286 38.000 -0.383 0.000 1.289 281 I HN 0.771 nan 8.210 nan 0.000 0.441 282 L N 7.163 128.323 121.223 -0.104 0.000 3.941 282 L HA -0.328 4.007 4.340 -0.007 0.000 0.455 282 L C 1.273 178.253 176.870 0.184 0.000 1.179 282 L CA 0.891 55.702 54.840 -0.048 0.000 0.782 282 L CB -1.649 40.211 42.059 -0.332 0.000 1.679 282 L HN 1.175 nan 8.230 nan 0.000 0.871 283 G N -1.525 107.374 108.800 0.166 0.000 2.225 283 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.254 283 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.254 283 G C 0.300 175.319 174.900 0.199 0.000 0.988 283 G CA 0.423 45.627 45.100 0.173 0.000 0.625 283 G HN 0.664 nan 8.290 nan 0.000 0.527 284 S N -0.025 115.846 115.700 0.285 0.000 2.578 284 S HA 0.610 5.076 4.470 -0.007 0.000 0.283 284 S C 1.526 176.272 174.600 0.243 0.000 1.195 284 S CA 0.876 59.241 58.200 0.275 0.000 1.050 284 S CB 1.363 64.785 63.200 0.369 0.000 1.012 284 S HN 1.010 nan 8.310 nan 0.000 0.511 285 T N 1.587 116.240 114.554 0.165 0.000 3.107 285 T HA 0.288 4.634 4.350 -0.007 0.000 0.249 285 T C 0.604 175.388 174.700 0.139 0.000 1.096 285 T CA -0.046 62.139 62.100 0.143 0.000 1.012 285 T CB -0.883 68.038 68.868 0.088 0.000 0.977 285 T HN 0.630 nan 8.240 nan 0.000 0.527 286 I N -2.102 118.545 120.570 0.129 0.000 3.002 286 I HA 0.636 4.802 4.170 -0.007 0.000 0.310 286 I C -0.960 175.183 176.117 0.043 0.000 1.087 286 I CA -2.105 59.239 61.300 0.073 0.000 1.017 286 I CB 1.824 39.827 38.000 0.006 0.000 1.226 286 I HN -0.199 nan 8.210 nan 0.000 0.443 287 L N 2.431 123.659 121.223 0.007 0.000 2.283 287 L HA 0.350 4.686 4.340 -0.007 0.000 0.287 287 L C 0.020 176.648 176.870 -0.403 0.000 1.073 287 L CA -0.103 54.700 54.840 -0.061 0.000 0.822 287 L CB 0.516 42.659 42.059 0.140 0.000 1.186 287 L HN 0.612 nan 8.230 nan 0.000 0.436 288 E N 3.003 122.518 120.200 -1.141 0.000 2.259 288 E HA 0.023 4.369 4.350 -0.007 0.000 0.281 288 E C -0.017 176.261 176.600 -0.537 0.000 1.037 288 E CA -0.233 55.589 56.400 -0.963 0.000 0.854 288 E CB 0.810 29.601 29.700 -1.515 0.000 1.051 288 E HN 0.540 nan 8.360 nan 0.000 0.409 289 D N 3.282 123.497 120.400 -0.309 0.000 2.535 289 D HA 0.012 4.647 4.640 -0.007 0.000 0.229 289 D C -0.240 175.960 176.300 -0.167 0.000 1.238 289 D CA -0.016 53.874 54.000 -0.183 0.000 0.824 289 D CB 0.147 40.825 40.800 -0.204 0.000 1.045 289 D HN 0.548 nan 8.370 nan 0.000 0.500 290 E N 0.060 120.114 120.200 -0.243 0.000 2.569 290 E HA 0.179 4.525 4.350 -0.007 0.000 0.205 290 E C -0.752 175.562 176.600 -0.476 0.000 1.006 290 E CA -0.303 55.890 56.400 -0.346 0.000 0.985 290 E CB 0.349 29.801 29.700 -0.415 0.000 1.060 290 E HN 0.188 nan 8.360 nan 0.000 0.460 291 F N 1.123 121.053 119.950 -0.034 0.000 2.477 291 F HA 0.174 4.696 4.527 -0.008 0.000 0.335 291 F C 1.004 176.867 175.800 0.106 0.000 1.130 291 F CA -1.052 56.995 58.000 0.078 0.000 0.948 291 F CB 1.486 40.636 39.000 0.250 0.000 1.154 291 F HN -0.203 nan 8.300 nan 0.000 0.439 292 T N 0.065 114.781 114.554 0.270 0.000 2.788 292 T HA 0.249 4.595 4.350 -0.007 0.000 0.287 292 T C -2.010 172.846 174.700 0.260 0.000 1.007 292 T CA -1.728 60.505 62.100 0.222 0.000 1.005 292 T CB 1.342 70.329 68.868 0.197 0.000 1.012 292 T HN 0.260 nan 8.240 nan 0.000 0.530 293 P HA -0.027 nan 4.420 nan 0.000 0.218 293 P C 1.162 178.576 177.300 0.190 0.000 1.148 293 P CA 0.768 63.970 63.100 0.171 0.000 0.822 293 P CB -0.135 31.640 31.700 0.126 0.000 0.784 294 F N 0.649 120.656 119.950 0.095 0.000 2.186 294 F HA -0.147 4.375 4.527 -0.007 0.000 0.299 294 F C 1.582 177.450 175.800 0.114 0.000 1.090 294 F CA 1.396 59.452 58.000 0.093 0.000 1.307 294 F CB -0.379 38.675 39.000 0.089 0.000 1.019 294 F HN -0.198 nan 8.300 nan 0.000 0.489 295 D N 0.261 120.885 120.400 0.374 0.000 2.117 295 D HA -0.161 4.474 4.640 -0.007 0.000 0.197 295 D C 2.549 178.954 176.300 0.175 0.000 0.987 295 D CA 1.438 55.612 54.000 0.290 0.000 0.829 295 D CB -0.611 40.425 40.800 0.393 0.000 0.961 295 D HN 0.251 nan 8.370 nan 0.000 0.460 296 V N 0.628 120.656 119.914 0.190 0.000 2.261 296 V HA -0.220 3.896 4.120 -0.007 0.000 0.246 296 V C 2.672 178.785 176.094 0.033 0.000 1.047 296 V CA 1.052 63.438 62.300 0.143 0.000 1.015 296 V CB -0.452 31.448 31.823 0.129 0.000 0.642 296 V HN 0.042 nan 8.190 nan 0.000 0.446 297 V N 1.164 121.052 119.914 -0.044 0.000 2.231 297 V HA -0.382 3.734 4.120 -0.007 0.000 0.250 297 V C 2.682 178.695 176.094 -0.136 0.000 1.058 297 V CA 2.914 65.148 62.300 -0.110 0.000 1.022 297 V CB -0.981 30.737 31.823 -0.175 0.000 0.640 297 V HN 0.727 nan 8.190 nan 0.000 0.445 298 R N 0.362 120.716 120.500 -0.245 0.000 2.091 298 R HA -0.251 4.084 4.340 -0.007 0.000 0.238 298 R C 2.165 178.423 176.300 -0.071 0.000 1.136 298 R CA 2.396 58.376 56.100 -0.202 0.000 0.959 298 R CB -0.488 29.641 30.300 -0.285 0.000 0.856 298 R HN 0.584 nan 8.270 nan 0.000 0.437 299 Q N -0.333 119.455 119.800 -0.019 0.000 2.451 299 Q HA 0.054 4.390 4.340 -0.007 0.000 0.206 299 Q C -0.128 175.910 176.000 0.064 0.000 0.947 299 Q CA 0.397 56.215 55.803 0.025 0.000 0.937 299 Q CB 0.458 29.219 28.738 0.038 0.000 1.025 299 Q HN 0.475 nan 8.270 nan 0.000 0.511 300 C N 1.073 120.396 119.300 0.038 0.000 2.534 300 C HA 0.418 4.874 4.460 -0.007 0.000 0.285 300 C C 0.507 175.495 174.990 -0.004 0.000 1.505 300 C CA -0.869 58.163 59.018 0.023 0.000 1.715 300 C CB -0.991 26.755 27.740 0.011 0.000 2.935 300 C HN 0.291 nan 8.230 nan 0.000 0.540 301 S N 0.000 115.696 115.700 -0.006 0.000 2.498 301 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 301 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 301 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517