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 3qc2_1_B DATA FIRST_RESID 28 DATA SEQUENCE HKENKLPDWA FGGFERPKNV NPVISPIENT KFYCPLTKDS IAWESNDTFN DATA SEQUENCE PAATLYNGEI VVLYRAEDKS GVGIGHRTSR LGYATSTDGT HFQREKTPVF DATA SEQUENCE YPDNDSQKEL EWPGGCEDPR IAVTDDGLYV XXYTQWNRHV PRLAVATSRN DATA SEQUENCE LKDWTKHGPA FAKAFDGKFF NLGCKSGSIL TEVVKGKQVI KKVNGKYFXY DATA SEQUENCE WGEEHVFAAT SDDLIHWTPI VNIDGSLKKL FSPRDGYFDS HLTECGPPAI DATA SEQUENCE YTPKGIVLLY NGKNHSGRGD KRYTANVYAA GQALFDANDP TRFITRLDEP DATA SEQUENCE FFRPXDSFEK SGQYVXXTVF IEGXVYFKNK WYLYYGCADS KVGVAVYDPK DATA SEQUENCE RPAKADPLP 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.315 175.328 -0.022 0.000 0.993 28 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 28 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 29 K N 1.253 121.638 120.400 -0.025 0.000 2.827 29 K HA 0.268 4.585 4.320 -0.004 0.000 0.222 29 K C -0.009 176.578 176.600 -0.021 0.000 1.114 29 K CA 0.296 56.566 56.287 -0.029 0.000 1.206 29 K CB 0.088 32.565 32.500 -0.039 0.000 1.035 29 K HN 0.797 nan 8.250 nan 0.000 0.464 30 E N 1.438 121.628 120.200 -0.016 0.000 2.331 30 E HA 0.112 4.459 4.350 -0.004 0.000 0.272 30 E C -0.537 176.058 176.600 -0.009 0.000 1.036 30 E CA -0.307 56.086 56.400 -0.013 0.000 0.864 30 E CB 0.520 30.213 29.700 -0.012 0.000 1.035 30 E HN 0.134 nan 8.360 nan 0.000 0.408 31 N N 3.924 122.619 118.700 -0.009 0.000 2.976 31 N HA 0.119 4.857 4.740 -0.004 0.000 0.255 31 N C -1.511 173.988 175.510 -0.019 0.000 1.312 31 N CA -0.381 52.665 53.050 -0.006 0.000 0.897 31 N CB 0.314 38.800 38.487 -0.002 0.000 1.184 31 N HN 0.317 nan 8.380 nan 0.000 0.497 32 K N 1.718 122.102 120.400 -0.027 0.000 2.412 32 K HA 0.197 4.514 4.320 -0.004 0.000 0.281 32 K C -0.085 176.464 176.600 -0.085 0.000 1.027 32 K CA 0.033 56.290 56.287 -0.050 0.000 0.989 32 K CB 1.201 33.676 32.500 -0.042 0.000 0.935 32 K HN 0.350 nan 8.250 nan 0.000 0.475 33 L N 4.917 126.060 121.223 -0.132 0.000 2.334 33 L HA 0.411 4.748 4.340 -0.004 0.000 0.275 33 L C -1.638 175.057 176.870 -0.291 0.000 1.036 33 L CA -2.207 52.491 54.840 -0.236 0.000 0.807 33 L CB 0.966 42.856 42.059 -0.282 0.000 1.231 33 L HN 0.548 nan 8.230 nan 0.000 0.438 34 P HA 0.087 nan 4.420 nan 0.000 0.274 34 P C -0.221 176.766 177.300 -0.522 0.000 1.246 34 P CA -0.457 62.378 63.100 -0.440 0.000 0.795 34 P CB 0.631 32.017 31.700 -0.524 0.000 1.006 35 D N 0.505 120.731 120.400 -0.290 0.000 2.265 35 D HA -0.176 4.462 4.640 -0.004 0.000 0.208 35 D C 1.530 177.708 176.300 -0.203 0.000 0.977 35 D CA 1.265 55.147 54.000 -0.197 0.000 0.871 35 D CB -0.674 40.084 40.800 -0.069 0.000 0.925 35 D HN 0.669 nan 8.370 nan 0.000 0.485 36 W N 0.969 122.166 121.300 -0.171 0.000 2.863 36 W HA 0.516 5.173 4.660 -0.004 0.000 0.258 36 W C 0.253 176.603 176.519 -0.281 0.000 1.298 36 W CA -0.167 57.051 57.345 -0.211 0.000 1.451 36 W CB -0.443 28.913 29.460 -0.174 0.000 1.107 36 W HN -0.031 nan 8.180 nan 0.000 0.641 37 A N 1.557 123.853 122.820 -0.873 0.000 2.322 37 A HA 0.481 4.799 4.320 -0.004 0.000 0.269 37 A C -1.142 176.059 177.584 -0.638 0.000 1.094 37 A CA -0.434 51.123 52.037 -0.801 0.000 0.807 37 A CB 0.155 18.479 19.000 -1.127 0.000 1.047 37 A HN 0.119 nan 8.150 nan 0.000 0.487 38 F N 0.788 120.390 119.950 -0.579 0.000 2.384 38 F HA 0.567 5.091 4.527 -0.004 0.000 0.338 38 F C 1.177 176.389 175.800 -0.981 0.000 1.103 38 F CA 1.314 58.837 58.000 -0.795 0.000 1.157 38 F CB 1.272 39.972 39.000 -0.500 0.000 1.167 38 F HN 1.083 nan 8.300 nan 0.000 0.529 39 G N 0.973 108.750 108.800 -1.706 0.000 2.353 39 G HA2 0.350 4.308 3.960 -0.004 0.000 0.615 39 G HA3 0.350 4.308 3.960 -0.004 0.000 0.615 39 G C -0.517 174.083 174.900 -0.501 0.000 1.280 39 G CA -0.739 43.748 45.100 -1.021 0.000 1.000 39 G HN 0.974 nan 8.290 nan 0.000 0.516 40 G N -1.256 107.478 108.800 -0.112 0.000 2.569 40 G HA2 0.586 4.544 3.960 -0.004 0.000 0.249 40 G HA3 0.586 4.544 3.960 -0.004 0.000 0.249 40 G C -0.667 174.268 174.900 0.059 0.000 1.216 40 G CA -0.403 44.735 45.100 0.062 0.000 0.845 40 G HN 0.657 nan 8.290 nan 0.000 0.568 41 F N 0.075 120.154 119.950 0.215 0.000 2.361 41 F HA 0.322 4.847 4.527 -0.004 0.000 0.364 41 F C 0.674 176.619 175.800 0.241 0.000 1.120 41 F CA -0.604 57.512 58.000 0.194 0.000 1.102 41 F CB 1.715 40.728 39.000 0.021 0.000 1.183 41 F HN 0.449 nan 8.300 nan 0.000 0.476 42 E N 3.857 124.238 120.200 0.302 0.000 2.227 42 E HA 0.323 4.671 4.350 -0.004 0.000 0.282 42 E C -0.392 176.366 176.600 0.263 0.000 1.015 42 E CA -0.823 55.729 56.400 0.252 0.000 0.823 42 E CB 0.752 30.544 29.700 0.153 0.000 1.081 42 E HN 0.508 nan 8.360 nan 0.000 0.396 43 R N 5.107 125.778 120.500 0.285 0.000 2.296 43 R HA 0.188 4.525 4.340 -0.004 0.000 0.323 43 R C -2.092 174.328 176.300 0.200 0.000 1.067 43 R CA -1.506 54.765 56.100 0.285 0.000 0.946 43 R CB 0.079 30.560 30.300 0.301 0.000 0.991 43 R HN 0.377 nan 8.270 nan 0.000 0.448 44 P HA 0.063 nan 4.420 nan 0.000 0.271 44 P C -0.314 177.065 177.300 0.132 0.000 1.218 44 P CA -0.112 63.073 63.100 0.141 0.000 0.780 44 P CB 0.479 32.261 31.700 0.136 0.000 0.901 45 K N 1.953 122.420 120.400 0.112 0.000 2.382 45 K HA 0.102 4.419 4.320 -0.004 0.000 0.275 45 K C 0.764 177.422 176.600 0.096 0.000 1.009 45 K CA -0.196 56.153 56.287 0.103 0.000 0.970 45 K CB -1.056 31.496 32.500 0.086 0.000 0.934 45 K HN 0.625 nan 8.250 nan 0.000 0.479 46 N N 0.040 118.796 118.700 0.092 0.000 2.708 46 N HA -0.157 4.580 4.740 -0.004 0.000 0.249 46 N C 0.505 176.048 175.510 0.055 0.000 1.097 46 N CA 1.160 54.256 53.050 0.077 0.000 0.710 46 N CB -1.740 36.794 38.487 0.079 0.000 1.032 46 N HN 0.455 nan 8.380 nan 0.000 0.551 47 V N -1.325 118.614 119.914 0.041 0.000 3.137 47 V HA 0.119 4.236 4.120 -0.004 0.000 0.236 47 V C 0.801 176.864 176.094 -0.051 0.000 1.260 47 V CA 0.261 62.548 62.300 -0.022 0.000 1.244 47 V CB 0.233 32.042 31.823 -0.023 0.000 1.016 47 V HN 0.235 nan 8.190 nan 0.000 0.477 48 N N 2.150 120.839 118.700 -0.019 0.000 2.529 48 N HA 0.302 5.040 4.740 -0.004 0.000 0.278 48 N C -2.495 172.718 175.510 -0.495 0.000 1.146 48 N CA -1.049 51.894 53.050 -0.178 0.000 0.980 48 N CB 0.636 39.173 38.487 0.083 0.000 1.124 48 N HN 0.251 nan 8.380 nan 0.000 0.458 49 P HA 0.071 nan 4.420 nan 0.000 0.279 49 P C 0.998 178.117 177.300 -0.302 0.000 1.239 49 P CA -0.446 62.301 63.100 -0.589 0.000 0.789 49 P CB 0.966 32.295 31.700 -0.619 0.000 0.933 50 V N 0.961 120.739 119.914 -0.227 0.000 2.591 50 V HA 0.121 4.239 4.120 -0.004 0.000 0.249 50 V C 0.921 176.874 176.094 -0.236 0.000 1.053 50 V CA 1.046 63.254 62.300 -0.154 0.000 1.068 50 V CB -0.715 31.063 31.823 -0.074 0.000 0.689 50 V HN 0.327 nan 8.190 nan 0.000 0.462 51 I N 0.710 121.088 120.570 -0.321 0.000 2.478 51 I HA 0.555 4.722 4.170 -0.004 0.000 0.287 51 I C -0.616 175.304 176.117 -0.329 0.000 1.042 51 I CA -0.018 61.039 61.300 -0.404 0.000 1.067 51 I CB 2.002 39.610 38.000 -0.653 0.000 1.233 51 I HN 0.064 nan 8.210 nan 0.000 0.431 52 S N 5.859 121.390 115.700 -0.281 0.000 2.634 52 S HA 0.631 5.098 4.470 -0.004 0.000 0.296 52 S C -2.625 171.856 174.600 -0.199 0.000 1.104 52 S CA -1.309 56.767 58.200 -0.205 0.000 0.920 52 S CB 2.220 65.322 63.200 -0.165 0.000 1.111 52 S HN 0.294 nan 8.310 nan 0.000 0.493 53 P HA 0.313 nan 4.420 nan 0.000 0.269 53 P C -1.071 176.143 177.300 -0.143 0.000 1.209 53 P CA 0.078 63.092 63.100 -0.144 0.000 0.776 53 P CB 0.264 31.907 31.700 -0.095 0.000 0.876 54 I N 2.024 122.489 120.570 -0.175 0.000 2.499 54 I HA 0.178 4.346 4.170 -0.004 0.000 0.288 54 I C 1.445 177.480 176.117 -0.137 0.000 1.048 54 I CA -0.457 60.763 61.300 -0.134 0.000 1.062 54 I CB 2.295 40.222 38.000 -0.121 0.000 1.238 54 I HN 0.474 nan 8.210 nan 0.000 0.426 55 E N 4.470 124.623 120.200 -0.078 0.000 2.318 55 E HA -0.096 4.251 4.350 -0.004 0.000 0.193 55 E C 0.578 177.165 176.600 -0.022 0.000 0.998 55 E CA 0.551 56.918 56.400 -0.054 0.000 0.859 55 E CB 0.106 29.787 29.700 -0.031 0.000 0.812 55 E HN 0.732 nan 8.360 nan 0.000 0.492 56 N N 1.489 120.185 118.700 -0.008 0.000 2.236 56 N HA -0.040 4.698 4.740 -0.004 0.000 0.196 56 N C -0.148 175.400 175.510 0.062 0.000 1.114 56 N CA 0.327 53.393 53.050 0.028 0.000 0.859 56 N CB 0.059 38.562 38.487 0.028 0.000 0.982 56 N HN 0.060 nan 8.380 nan 0.000 0.493 57 T N -1.056 113.532 114.554 0.056 0.000 2.729 57 T HA 0.427 4.775 4.350 -0.004 0.000 0.296 57 T C -0.133 174.729 174.700 0.270 0.000 0.928 57 T CA -0.568 61.628 62.100 0.160 0.000 1.045 57 T CB 1.472 70.435 68.868 0.159 0.000 0.902 57 T HN -0.000 nan 8.240 nan 0.000 0.500 58 K N 1.974 122.570 120.400 0.328 0.000 2.281 58 K HA 0.713 5.031 4.320 -0.004 0.000 0.242 58 K C -1.394 175.465 176.600 0.431 0.000 0.971 58 K CA -0.950 55.562 56.287 0.376 0.000 0.834 58 K CB 2.072 34.700 32.500 0.214 0.000 1.181 58 K HN 0.635 nan 8.250 nan 0.000 0.435 59 F N 1.202 121.265 119.950 0.187 0.000 2.581 59 F HA 0.288 4.812 4.527 -0.004 0.000 0.311 59 F C -1.709 174.089 175.800 -0.004 0.000 1.113 59 F CA -1.016 56.981 58.000 -0.006 0.000 0.935 59 F CB 1.060 39.895 39.000 -0.276 0.000 1.232 59 F HN 0.490 nan 8.300 nan 0.000 0.445 60 Y N 6.952 126.772 120.300 -0.801 0.000 2.556 60 Y HA 0.361 4.909 4.550 -0.004 0.000 0.352 60 Y C 0.020 175.130 175.900 -1.316 0.000 1.006 60 Y CA -0.492 57.154 58.100 -0.758 0.000 1.277 60 Y CB 0.110 38.326 38.460 -0.406 0.000 1.136 60 Y HN 0.898 nan 8.280 nan 0.000 0.523 61 C N 10.268 128.764 119.300 -1.340 0.000 2.566 61 C HA 0.241 4.698 4.460 -0.004 0.000 0.393 61 C C -0.922 173.686 174.990 -0.637 0.000 1.309 61 C CA -1.817 56.642 59.018 -0.932 0.000 1.801 61 C CB 0.045 27.557 27.740 -0.380 0.000 2.493 61 C HN 0.793 nan 8.230 nan 0.000 0.575 62 P HA -0.041 nan 4.420 nan 0.000 0.233 62 P C 1.053 178.192 177.300 -0.268 0.000 1.167 62 P CA 1.285 64.263 63.100 -0.203 0.000 0.770 62 P CB 0.075 31.733 31.700 -0.070 0.000 0.837 63 L N -1.412 119.574 121.223 -0.395 0.000 2.513 63 L HA 0.105 4.443 4.340 -0.004 0.000 0.222 63 L C 1.867 178.438 176.870 -0.498 0.000 1.096 63 L CA 0.932 55.387 54.840 -0.642 0.000 0.857 63 L CB -0.630 40.647 42.059 -1.303 0.000 1.026 63 L HN -0.077 nan 8.230 nan 0.000 0.469 64 T N -1.952 112.411 114.554 -0.318 0.000 3.015 64 T HA 0.065 4.413 4.350 -0.004 0.000 0.250 64 T C 0.465 175.024 174.700 -0.235 0.000 1.057 64 T CA -0.203 61.804 62.100 -0.155 0.000 1.066 64 T CB 0.249 69.081 68.868 -0.059 0.000 0.959 64 T HN 0.010 nan 8.240 nan 0.000 0.488 65 K N 2.236 122.406 120.400 -0.383 0.000 3.244 65 K HA -0.155 4.163 4.320 -0.004 0.000 0.270 65 K C -0.915 175.431 176.600 -0.424 0.000 1.016 65 K CA 0.688 56.763 56.287 -0.353 0.000 0.754 65 K CB -1.369 31.079 32.500 -0.088 0.000 1.326 65 K HN 0.549 nan 8.250 nan 0.000 0.465 66 D N -1.740 118.140 120.400 -0.867 0.000 2.683 66 D HA 0.226 4.864 4.640 -0.004 0.000 0.246 66 D C -1.160 174.809 176.300 -0.552 0.000 1.238 66 D CA -0.306 53.406 54.000 -0.480 0.000 0.759 66 D CB 1.118 41.814 40.800 -0.174 0.000 1.349 66 D HN -0.080 nan 8.370 nan 0.000 0.426 67 S N 0.839 116.456 115.700 -0.137 0.000 2.528 67 S HA 0.601 5.069 4.470 -0.004 0.000 0.277 67 S C 0.171 174.761 174.600 -0.016 0.000 1.297 67 S CA -0.510 57.669 58.200 -0.035 0.000 1.052 67 S CB -0.079 63.181 63.200 0.100 0.000 0.917 67 S HN 0.361 nan 8.310 nan 0.000 0.492 68 I N -0.746 119.846 120.570 0.036 0.000 2.730 68 I HA 0.807 4.975 4.170 -0.004 0.000 0.298 68 I C -0.244 176.015 176.117 0.236 0.000 1.089 68 I CA -1.543 59.829 61.300 0.119 0.000 1.041 68 I CB 1.993 40.068 38.000 0.126 0.000 1.235 68 I HN 0.525 nan 8.210 nan 0.000 0.423 69 A N 6.464 129.385 122.820 0.168 0.000 2.990 69 A HA 0.160 4.478 4.320 -0.004 0.000 0.282 69 A C 0.905 178.557 177.584 0.114 0.000 1.688 69 A CA -0.659 51.453 52.037 0.125 0.000 1.391 69 A CB -0.767 18.258 19.000 0.042 0.000 1.112 69 A HN 0.988 nan 8.150 nan 0.000 0.588 70 W N 2.121 123.492 121.300 0.118 0.000 2.364 70 W HA -0.189 4.469 4.660 -0.004 0.000 0.281 70 W C 0.309 176.882 176.519 0.091 0.000 1.219 70 W CA 1.500 58.912 57.345 0.110 0.000 1.220 70 W CB -0.447 29.073 29.460 0.100 0.000 1.127 70 W HN 0.778 nan 8.180 nan 0.000 0.556 71 E N 1.065 120.817 120.200 -0.746 0.000 2.789 71 E HA 0.157 4.504 4.350 -0.004 0.000 0.208 71 E C 1.315 177.717 176.600 -0.331 0.000 0.988 71 E CA 0.459 56.478 56.400 -0.635 0.000 1.092 71 E CB -0.102 28.891 29.700 -1.178 0.000 1.066 71 E HN 0.085 nan 8.360 nan 0.000 0.465 72 S N -0.144 115.438 115.700 -0.196 0.000 2.461 72 S HA -0.025 4.443 4.470 -0.004 0.000 0.228 72 S C 1.552 176.114 174.600 -0.064 0.000 1.005 72 S CA 0.622 58.755 58.200 -0.112 0.000 0.942 72 S CB -0.074 63.091 63.200 -0.058 0.000 0.776 72 S HN 0.167 nan 8.310 nan 0.000 0.514 73 N N 1.265 119.944 118.700 -0.035 0.000 2.511 73 N HA 0.219 4.957 4.740 -0.004 0.000 0.190 73 N C -0.819 174.686 175.510 -0.009 0.000 1.037 73 N CA 0.728 53.772 53.050 -0.011 0.000 0.895 73 N CB 0.428 38.926 38.487 0.018 0.000 1.149 73 N HN 0.332 nan 8.380 nan 0.000 0.437 74 D N -0.865 119.560 120.400 0.041 0.000 2.927 74 D HA 0.207 4.844 4.640 -0.004 0.000 0.219 74 D C -1.175 175.273 176.300 0.248 0.000 1.248 74 D CA -0.211 53.842 54.000 0.089 0.000 0.861 74 D CB 2.244 43.053 40.800 0.016 0.000 1.677 74 D HN 0.133 nan 8.370 nan 0.000 0.511 75 T N -0.482 114.215 114.554 0.238 0.000 2.930 75 T HA 0.703 5.051 4.350 -0.004 0.000 0.313 75 T C -0.469 174.418 174.700 0.311 0.000 1.019 75 T CA -0.636 61.605 62.100 0.236 0.000 1.004 75 T CB 0.206 69.039 68.868 -0.058 0.000 0.987 75 T HN 0.345 nan 8.240 nan 0.000 0.456 76 F N 0.335 120.305 119.950 0.034 0.000 3.578 76 F HA 0.672 5.197 4.527 -0.004 0.000 0.328 76 F C -0.780 175.053 175.800 0.055 0.000 1.214 76 F CA -1.724 56.286 58.000 0.016 0.000 0.929 76 F CB -0.475 38.523 39.000 -0.003 0.000 1.612 76 F HN 0.324 nan 8.300 nan 0.000 0.524 77 N N 2.362 121.090 118.700 0.047 0.000 2.780 77 N HA -0.115 4.623 4.740 -0.004 0.000 0.296 77 N C -2.769 172.727 175.510 -0.023 0.000 1.074 77 N CA 0.692 53.748 53.050 0.010 0.000 0.806 77 N CB -1.408 36.946 38.487 -0.221 0.000 0.966 77 N HN 0.490 nan 8.380 nan 0.000 0.585 78 P HA 0.483 nan 4.420 nan 0.000 0.287 78 P C -0.944 176.371 177.300 0.024 0.000 1.279 78 P CA -0.702 62.408 63.100 0.017 0.000 0.867 78 P CB 1.475 33.181 31.700 0.010 0.000 1.127 79 A N 1.170 123.969 122.820 -0.034 0.000 2.306 79 A HA 0.803 5.121 4.320 -0.004 0.000 0.330 79 A C -0.571 176.985 177.584 -0.047 0.000 1.146 79 A CA -0.577 51.448 52.037 -0.020 0.000 0.827 79 A CB 0.621 19.581 19.000 -0.067 0.000 1.178 79 A HN 0.644 nan 8.150 nan 0.000 0.490 80 A N 0.371 123.202 122.820 0.019 0.000 2.486 80 A HA 0.875 5.192 4.320 -0.004 0.000 0.300 80 A C -0.385 177.256 177.584 0.096 0.000 1.048 80 A CA 0.046 52.078 52.037 -0.009 0.000 0.696 80 A CB 1.709 20.736 19.000 0.044 0.000 1.278 80 A HN 1.645 nan 8.150 nan 0.000 0.405 81 T N 0.030 114.626 114.554 0.070 0.000 2.711 81 T HA 0.549 4.897 4.350 -0.004 0.000 0.302 81 T C -2.055 172.732 174.700 0.146 0.000 1.373 81 T CA -0.300 61.901 62.100 0.168 0.000 1.000 81 T CB 1.068 70.068 68.868 0.220 0.000 1.483 81 T HN 1.412 nan 8.240 nan 0.000 0.499 82 L N 2.916 124.290 121.223 0.250 0.000 2.317 82 L HA 0.856 5.194 4.340 -0.004 0.000 0.281 82 L C -1.750 175.334 176.870 0.357 0.000 1.024 82 L CA -0.487 54.493 54.840 0.234 0.000 0.810 82 L CB 1.219 43.430 42.059 0.254 0.000 1.240 82 L HN 0.734 nan 8.230 nan 0.000 0.427 83 Y N 5.256 125.617 120.300 0.102 0.000 2.358 83 Y HA 0.271 4.818 4.550 -0.004 0.000 0.324 83 Y C 0.265 176.214 175.900 0.081 0.000 1.123 83 Y CA -0.964 57.204 58.100 0.113 0.000 1.067 83 Y CB 0.865 39.318 38.460 -0.011 0.000 1.230 83 Y HN 0.810 nan 8.280 nan 0.000 0.429 84 N N 4.138 122.590 118.700 -0.413 0.000 2.727 84 N HA -0.178 4.559 4.740 -0.004 0.000 0.249 84 N C 0.763 176.202 175.510 -0.118 0.000 1.048 84 N CA 2.251 55.074 53.050 -0.378 0.000 0.714 84 N CB -1.146 36.955 38.487 -0.643 0.000 0.959 84 N HN 1.786 nan 8.380 nan 0.000 0.544 85 G N -1.379 107.421 108.800 -0.000 0.000 2.148 85 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.254 85 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.254 85 G C -0.220 174.791 174.900 0.186 0.000 0.981 85 G CA 0.756 45.917 45.100 0.103 0.000 0.670 85 G HN 0.658 nan 8.290 nan 0.000 0.528 86 E N -0.934 119.305 120.200 0.066 0.000 2.343 86 E HA 0.609 4.956 4.350 -0.004 0.000 0.270 86 E C -0.063 176.409 176.600 -0.213 0.000 0.895 86 E CA -1.119 55.224 56.400 -0.093 0.000 0.767 86 E CB 1.880 31.543 29.700 -0.061 0.000 1.248 86 E HN 0.219 nan 8.360 nan 0.000 0.440 87 I N 1.969 122.238 120.570 -0.501 0.000 2.441 87 I HA 0.163 4.331 4.170 -0.004 0.000 0.287 87 I C -0.486 175.508 176.117 -0.204 0.000 1.049 87 I CA -0.440 60.628 61.300 -0.386 0.000 1.381 87 I CB 0.805 38.491 38.000 -0.524 0.000 1.409 87 I HN 0.109 nan 8.210 nan 0.000 0.523 88 V N 7.238 127.066 119.914 -0.143 0.000 2.540 88 V HA 0.414 4.532 4.120 -0.004 0.000 0.302 88 V C -0.232 175.720 176.094 -0.237 0.000 1.035 88 V CA -0.654 61.517 62.300 -0.215 0.000 0.873 88 V CB 2.200 33.838 31.823 -0.308 0.000 0.992 88 V HN 0.377 nan 8.190 nan 0.000 0.428 89 V N 5.944 125.698 119.914 -0.267 0.000 2.487 89 V HA 0.488 4.606 4.120 -0.004 0.000 0.298 89 V C -0.746 175.211 176.094 -0.227 0.000 1.028 89 V CA -0.574 61.545 62.300 -0.301 0.000 0.860 89 V CB 1.788 33.309 31.823 -0.504 0.000 0.991 89 V HN 0.609 nan 8.190 nan 0.000 0.427 90 L N 6.643 127.751 121.223 -0.191 0.000 2.277 90 L HA 0.488 4.826 4.340 -0.004 0.000 0.284 90 L C -0.420 176.365 176.870 -0.140 0.000 1.028 90 L CA -0.210 54.513 54.840 -0.195 0.000 0.835 90 L CB 0.607 42.534 42.059 -0.221 0.000 1.215 90 L HN 0.676 nan 8.230 nan 0.000 0.425 91 Y N 0.947 121.177 120.300 -0.116 0.000 2.334 91 Y HA 0.618 5.166 4.550 -0.004 0.000 0.328 91 Y C 0.397 176.241 175.900 -0.094 0.000 1.130 91 Y CA -1.397 56.632 58.100 -0.119 0.000 1.163 91 Y CB 0.542 38.930 38.460 -0.120 0.000 1.207 91 Y HN 0.519 nan 8.280 nan 0.000 0.471 92 R N 2.716 123.171 120.500 -0.076 0.000 2.370 92 R HA 0.581 4.919 4.340 -0.004 0.000 0.309 92 R C -1.118 175.148 176.300 -0.055 0.000 1.059 92 R CA 0.016 55.990 56.100 -0.211 0.000 0.981 92 R CB -0.100 29.866 30.300 -0.558 0.000 0.972 92 R HN 0.970 nan 8.270 nan 0.000 0.437 93 A N 4.865 127.732 122.820 0.078 0.000 2.331 93 A HA 0.375 4.693 4.320 -0.004 0.000 0.320 93 A C -0.989 176.708 177.584 0.189 0.000 1.138 93 A CA -0.739 51.416 52.037 0.196 0.000 0.790 93 A CB 1.167 20.330 19.000 0.271 0.000 1.206 93 A HN 0.845 nan 8.150 nan 0.000 0.470 94 E N 1.469 121.788 120.200 0.198 0.000 2.212 94 E HA 0.389 4.736 4.350 -0.004 0.000 0.268 94 E C -0.962 175.713 176.600 0.125 0.000 0.902 94 E CA -0.845 55.666 56.400 0.185 0.000 0.779 94 E CB 1.858 31.703 29.700 0.241 0.000 1.172 94 E HN 0.828 nan 8.360 nan 0.000 0.409 95 D N 1.216 121.692 120.400 0.126 0.000 2.511 95 D HA 0.128 4.766 4.640 -0.004 0.000 0.276 95 D C -0.093 176.248 176.300 0.068 0.000 1.220 95 D CA -0.574 53.485 54.000 0.098 0.000 1.077 95 D CB 0.562 41.447 40.800 0.142 0.000 1.126 95 D HN 0.151 nan 8.370 nan 0.000 0.583 96 K N -0.613 119.819 120.400 0.054 0.000 2.814 96 K HA 0.162 4.480 4.320 -0.004 0.000 0.213 96 K C 0.791 177.414 176.600 0.037 0.000 1.113 96 K CA -0.131 56.178 56.287 0.038 0.000 1.145 96 K CB 0.210 32.724 32.500 0.024 0.000 0.948 96 K HN 0.407 nan 8.250 nan 0.000 0.464 97 S N -0.854 114.870 115.700 0.040 0.000 2.561 97 S HA 0.066 4.534 4.470 -0.004 0.000 0.225 97 S C 0.896 175.507 174.600 0.018 0.000 0.977 97 S CA -0.019 58.195 58.200 0.023 0.000 0.926 97 S CB 0.336 63.537 63.200 0.001 0.000 0.769 97 S HN 0.279 nan 8.310 nan 0.000 0.533 98 G N -0.561 108.263 108.800 0.039 0.000 2.684 98 G HA2 0.536 4.494 3.960 -0.004 0.000 0.290 98 G HA3 0.536 4.494 3.960 -0.004 0.000 0.290 98 G C -0.056 174.876 174.900 0.053 0.000 1.425 98 G CA -0.255 44.886 45.100 0.070 0.000 0.822 98 G HN 0.025 nan 8.290 nan 0.000 0.482 99 V N 0.569 120.497 119.914 0.024 0.000 2.398 99 V HA 0.291 4.408 4.120 -0.004 0.000 0.236 99 V C 2.227 178.274 176.094 -0.078 0.000 1.054 99 V CA 1.736 64.014 62.300 -0.036 0.000 1.060 99 V CB -0.864 30.921 31.823 -0.063 0.000 0.707 99 V HN 0.901 nan 8.190 nan 0.000 0.480 100 G N -0.221 108.444 108.800 -0.226 0.000 2.631 100 G HA2 0.403 4.360 3.960 -0.004 0.000 0.271 100 G HA3 0.403 4.360 3.960 -0.004 0.000 0.271 100 G C -0.122 174.744 174.900 -0.056 0.000 1.302 100 G CA 0.265 45.219 45.100 -0.244 0.000 1.002 100 G HN 0.607 nan 8.290 nan 0.000 0.519 101 I N -1.158 119.416 120.570 0.007 0.000 2.556 101 I HA 0.523 4.690 4.170 -0.004 0.000 0.284 101 I C 1.828 178.105 176.117 0.266 0.000 1.114 101 I CA 0.584 61.949 61.300 0.107 0.000 1.418 101 I CB -0.267 37.781 38.000 0.081 0.000 1.394 101 I HN 2.170 nan 8.210 nan 0.000 0.552 102 G N 3.077 112.031 108.800 0.256 0.000 2.184 102 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.264 102 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.264 102 G C 0.541 175.723 174.900 0.470 0.000 0.975 102 G CA 0.964 46.289 45.100 0.375 0.000 0.642 102 G HN 1.458 nan 8.290 nan 0.000 0.536 103 H N -0.289 118.876 119.070 0.159 0.000 2.551 103 H HA 0.409 4.962 4.556 -0.004 0.000 0.271 103 H C 1.692 177.028 175.328 0.015 0.000 0.984 103 H CA 0.580 56.667 56.048 0.064 0.000 1.164 103 H CB 0.369 30.150 29.762 0.032 0.000 1.437 103 H HN 0.490 nan 8.280 nan 0.000 0.550 104 R N -0.622 119.969 120.500 0.153 0.000 2.705 104 R HA 0.489 4.827 4.340 -0.004 0.000 0.246 104 R C -0.178 176.142 176.300 0.034 0.000 1.142 104 R CA -0.488 55.660 56.100 0.079 0.000 1.114 104 R CB 0.508 30.875 30.300 0.112 0.000 1.256 104 R HN -0.081 nan 8.270 nan 0.000 0.536 105 T N 0.381 114.938 114.554 0.006 0.000 2.767 105 T HA 0.377 4.725 4.350 -0.004 0.000 0.284 105 T C -0.427 174.333 174.700 0.099 0.000 0.973 105 T CA -0.539 61.553 62.100 -0.014 0.000 0.996 105 T CB 1.168 69.984 68.868 -0.086 0.000 0.927 105 T HN 0.345 nan 8.240 nan 0.000 0.456 106 S N 3.529 119.296 115.700 0.113 0.000 2.480 106 S HA 0.576 5.044 4.470 -0.004 0.000 0.286 106 S C 0.140 174.807 174.600 0.111 0.000 1.180 106 S CA -0.852 57.414 58.200 0.111 0.000 1.075 106 S CB 0.740 63.983 63.200 0.071 0.000 0.996 106 S HN 0.508 nan 8.310 nan 0.000 0.487 107 R N 1.490 122.063 120.500 0.121 0.000 2.808 107 R HA 0.544 4.882 4.340 -0.004 0.000 0.272 107 R C -1.272 175.049 176.300 0.034 0.000 0.995 107 R CA -0.846 55.300 56.100 0.077 0.000 0.917 107 R CB 1.335 31.676 30.300 0.068 0.000 1.217 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 L N 1.365 122.550 121.223 -0.063 0.000 2.275 108 L HA 0.486 4.823 4.340 -0.004 0.000 0.288 108 L C 0.846 177.551 176.870 -0.276 0.000 1.046 108 L CA -0.653 54.087 54.840 -0.168 0.000 0.805 108 L CB 1.488 43.429 42.059 -0.197 0.000 1.193 108 L HN 0.752 nan 8.230 nan 0.000 0.426 109 G N 1.382 109.844 108.800 -0.563 0.000 2.547 109 G HA2 0.325 4.282 3.960 -0.004 0.000 0.291 109 G HA3 0.325 4.282 3.960 -0.004 0.000 0.291 109 G C -1.804 172.800 174.900 -0.494 0.000 1.211 109 G CA -0.134 44.510 45.100 -0.761 0.000 0.950 109 G HN 0.513 nan 8.290 nan 0.000 0.504 110 Y N -0.061 120.120 120.300 -0.198 0.000 2.354 110 Y HA 0.589 5.136 4.550 -0.004 0.000 0.330 110 Y C -0.315 175.698 175.900 0.189 0.000 1.011 110 Y CA -0.854 57.244 58.100 -0.004 0.000 1.099 110 Y CB 1.571 40.024 38.460 -0.013 0.000 1.179 110 Y HN 0.785 nan 8.280 nan 0.000 0.442 111 A N 3.697 126.541 122.820 0.040 0.000 2.414 111 A HA 0.796 5.113 4.320 -0.004 0.000 0.306 111 A C -0.811 176.846 177.584 0.122 0.000 1.054 111 A CA -0.373 51.784 52.037 0.200 0.000 0.724 111 A CB 1.135 20.252 19.000 0.195 0.000 1.267 111 A HN 0.775 nan 8.150 nan 0.000 0.418 112 T N -1.185 113.499 114.554 0.216 0.000 2.887 112 T HA 0.812 5.160 4.350 -0.004 0.000 0.288 112 T C -0.293 174.306 174.700 -0.169 0.000 1.021 112 T CA -0.587 61.538 62.100 0.042 0.000 1.000 112 T CB 1.646 70.555 68.868 0.069 0.000 1.034 112 T HN 1.396 nan 8.240 nan 0.000 0.467 113 S N 0.129 115.559 115.700 -0.451 0.000 2.536 113 S HA 0.545 5.013 4.470 -0.004 0.000 0.271 113 S C 0.770 175.092 174.600 -0.464 0.000 1.134 113 S CA -0.116 57.670 58.200 -0.690 0.000 0.897 113 S CB 1.616 63.885 63.200 -1.552 0.000 1.094 113 S HN 1.106 nan 8.310 nan 0.000 0.473 114 T N -0.309 114.079 114.554 -0.276 0.000 3.060 114 T HA 0.178 4.525 4.350 -0.004 0.000 0.249 114 T C 0.537 175.251 174.700 0.023 0.000 1.079 114 T CA 0.822 62.864 62.100 -0.096 0.000 1.013 114 T CB -0.216 68.645 68.868 -0.011 0.000 0.975 114 T HN 0.649 nan 8.240 nan 0.000 0.518 115 D N -0.346 119.997 120.400 -0.094 0.000 2.514 115 D HA 0.264 4.902 4.640 -0.004 0.000 0.225 115 D C 1.636 177.869 176.300 -0.112 0.000 1.159 115 D CA 0.443 54.473 54.000 0.049 0.000 0.823 115 D CB -0.408 40.464 40.800 0.120 0.000 1.097 115 D HN 0.458 nan 8.370 nan 0.000 0.519 116 G N 0.252 108.813 108.800 -0.398 0.000 2.205 116 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.261 116 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.261 116 G C 1.138 176.121 174.900 0.139 0.000 0.980 116 G CA 1.309 46.212 45.100 -0.328 0.000 0.632 116 G HN 0.714 nan 8.290 nan 0.000 0.533 117 T N -3.552 111.030 114.554 0.047 0.000 2.989 117 T HA 0.366 4.714 4.350 -0.004 0.000 0.250 117 T C 0.594 175.240 174.700 -0.091 0.000 0.981 117 T CA 0.837 62.989 62.100 0.088 0.000 0.980 117 T CB 0.417 69.279 68.868 -0.010 0.000 1.133 117 T HN 0.466 nan 8.240 nan 0.000 0.489 118 H N 0.204 119.268 119.070 -0.010 0.000 2.476 118 H HA 0.641 5.194 4.556 -0.004 0.000 0.328 118 H C -1.462 173.765 175.328 -0.169 0.000 1.073 118 H CA -0.778 55.279 56.048 0.014 0.000 1.229 118 H CB 0.750 30.509 29.762 -0.007 0.000 1.432 118 H HN 0.160 nan 8.280 nan 0.000 0.477 119 F N 0.692 120.688 119.950 0.075 0.000 2.532 119 F HA 0.346 4.871 4.527 -0.004 0.000 0.321 119 F C 0.010 175.836 175.800 0.044 0.000 1.089 119 F CA -0.765 57.251 58.000 0.026 0.000 0.926 119 F CB 2.159 41.142 39.000 -0.029 0.000 1.168 119 F HN 0.276 nan 8.300 nan 0.000 0.459 120 Q N 2.479 122.405 119.800 0.211 0.000 2.368 120 Q HA 0.506 4.843 4.340 -0.004 0.000 0.256 120 Q C -0.322 175.820 176.000 0.237 0.000 0.980 120 Q CA -0.812 55.097 55.803 0.177 0.000 0.887 120 Q CB 1.534 30.346 28.738 0.124 0.000 1.221 120 Q HN 0.583 nan 8.270 nan 0.000 0.458 121 R N 1.015 121.650 120.500 0.224 0.000 2.486 121 R HA 0.410 4.748 4.340 -0.004 0.000 0.286 121 R C 0.054 176.520 176.300 0.276 0.000 0.999 121 R CA -0.636 55.632 56.100 0.280 0.000 0.993 121 R CB 1.373 31.815 30.300 0.236 0.000 1.084 121 R HN 0.594 nan 8.270 nan 0.000 0.487 122 E N 1.652 122.053 120.200 0.335 0.000 2.319 122 E HA 0.089 4.437 4.350 -0.004 0.000 0.268 122 E C 0.072 176.867 176.600 0.325 0.000 1.050 122 E CA -0.353 56.201 56.400 0.257 0.000 0.878 122 E CB 1.284 31.091 29.700 0.178 0.000 1.066 122 E HN 0.369 nan 8.360 nan 0.000 0.406 123 K N 0.428 120.988 120.400 0.268 0.000 2.444 123 K HA 0.029 4.346 4.320 -0.004 0.000 0.193 123 K C 0.399 177.277 176.600 0.463 0.000 1.024 123 K CA 0.390 56.896 56.287 0.366 0.000 1.077 123 K CB 0.249 32.897 32.500 0.246 0.000 0.833 123 K HN 0.516 nan 8.250 nan 0.000 0.517 124 T N -1.005 113.631 114.554 0.137 0.000 2.906 124 T HA 0.391 4.739 4.350 -0.004 0.000 0.295 124 T C -3.035 171.130 174.700 -0.892 0.000 1.061 124 T CA -2.456 59.388 62.100 -0.426 0.000 1.000 124 T CB 2.466 71.196 68.868 -0.231 0.000 1.103 124 T HN -0.253 nan 8.240 nan 0.000 0.486 125 P HA 0.227 nan 4.420 nan 0.000 0.274 125 P C 1.132 178.147 177.300 -0.475 0.000 1.231 125 P CA -0.569 61.804 63.100 -1.211 0.000 0.790 125 P CB 1.114 31.993 31.700 -1.368 0.000 0.951 126 V N -1.315 118.474 119.914 -0.208 0.000 3.471 126 V HA 0.357 4.475 4.120 -0.004 0.000 0.258 126 V C 0.277 176.400 176.094 0.048 0.000 1.192 126 V CA 0.588 62.881 62.300 -0.012 0.000 1.116 126 V CB -0.885 30.991 31.823 0.088 0.000 0.792 126 V HN 0.334 nan 8.190 nan 0.000 0.459 127 F N 2.319 122.108 119.950 -0.270 0.000 2.573 127 F HA 0.764 5.288 4.527 -0.004 0.000 0.316 127 F C -1.089 174.521 175.800 -0.317 0.000 1.148 127 F CA -1.698 56.017 58.000 -0.475 0.000 0.940 127 F CB 1.912 40.521 39.000 -0.651 0.000 1.214 127 F HN 0.265 nan 8.300 nan 0.000 0.448 128 Y N 3.414 123.305 120.300 -0.683 0.000 2.677 128 Y HA 0.683 5.231 4.550 -0.004 0.000 0.334 128 Y C -3.199 172.467 175.900 -0.390 0.000 1.196 128 Y CA -3.063 54.779 58.100 -0.432 0.000 1.059 128 Y CB 0.360 38.660 38.460 -0.268 0.000 1.315 128 Y HN 0.312 nan 8.280 nan 0.000 0.455 129 P HA 0.198 nan 4.420 nan 0.000 0.271 129 P C -0.960 176.425 177.300 0.143 0.000 1.216 129 P CA 0.634 63.789 63.100 0.091 0.000 0.776 129 P CB 1.585 33.489 31.700 0.341 0.000 0.881 130 D N 1.206 121.613 120.400 0.012 0.000 2.610 130 D HA 0.121 4.759 4.640 -0.004 0.000 0.271 130 D C -0.455 175.805 176.300 -0.066 0.000 1.174 130 D CA -0.708 53.304 54.000 0.021 0.000 0.949 130 D CB 0.915 41.722 40.800 0.012 0.000 1.430 130 D HN 0.048 nan 8.370 nan 0.000 0.467 131 N N 1.096 119.757 118.700 -0.065 0.000 3.027 131 N HA 0.119 4.857 4.740 -0.004 0.000 0.309 131 N C -1.313 174.166 175.510 -0.051 0.000 1.222 131 N CA 0.041 53.043 53.050 -0.081 0.000 1.187 131 N CB -0.541 37.903 38.487 -0.072 0.000 1.458 131 N HN 0.348 nan 8.380 nan 0.000 0.535 132 D N -2.647 117.725 120.400 -0.048 0.000 2.614 132 D HA 0.218 4.856 4.640 -0.004 0.000 0.264 132 D C 0.785 177.077 176.300 -0.013 0.000 1.092 132 D CA -0.700 53.281 54.000 -0.031 0.000 1.071 132 D CB 0.019 40.794 40.800 -0.043 0.000 1.443 132 D HN -0.009 nan 8.370 nan 0.000 0.528 133 S N -1.266 114.435 115.700 0.001 0.000 2.500 133 S HA -0.177 4.290 4.470 -0.004 0.000 0.239 133 S C 0.942 175.570 174.600 0.046 0.000 0.989 133 S CA 0.724 58.937 58.200 0.023 0.000 0.951 133 S CB -0.438 62.780 63.200 0.030 0.000 0.759 133 S HN 0.452 nan 8.310 nan 0.000 0.523 134 Q N 0.745 120.570 119.800 0.041 0.000 2.282 134 Q HA 0.264 4.602 4.340 -0.004 0.000 0.206 134 Q C 1.654 177.697 176.000 0.072 0.000 0.878 134 Q CA 0.470 56.313 55.803 0.067 0.000 0.944 134 Q CB 0.012 28.794 28.738 0.072 0.000 1.100 134 Q HN 0.686 nan 8.270 nan 0.000 0.509 135 K N 2.363 122.792 120.400 0.047 0.000 2.052 135 K HA -0.252 4.065 4.320 -0.004 0.000 0.215 135 K C 1.330 178.000 176.600 0.118 0.000 1.053 135 K CA 2.139 58.460 56.287 0.057 0.000 0.934 135 K CB -0.056 32.436 32.500 -0.014 0.000 0.717 135 K HN -0.005 nan 8.250 nan 0.000 0.450 136 E N 0.122 120.378 120.200 0.093 0.000 2.265 136 E HA -0.076 4.272 4.350 -0.004 0.000 0.196 136 E C 1.821 178.489 176.600 0.112 0.000 0.996 136 E CA 1.351 57.813 56.400 0.104 0.000 0.832 136 E CB -0.082 29.662 29.700 0.073 0.000 0.756 136 E HN 0.420 nan 8.360 nan 0.000 0.491 137 L N -0.110 121.180 121.223 0.112 0.000 2.416 137 L HA 0.102 4.439 4.340 -0.004 0.000 0.216 137 L C 1.410 178.346 176.870 0.110 0.000 1.098 137 L CA 0.684 55.582 54.840 0.097 0.000 0.840 137 L CB 0.012 42.114 42.059 0.072 0.000 0.981 137 L HN 0.058 nan 8.230 nan 0.000 0.462 138 E N -1.378 118.909 120.200 0.145 0.000 2.526 138 E HA 0.022 4.370 4.350 -0.004 0.000 0.208 138 E C -0.059 176.679 176.600 0.231 0.000 0.997 138 E CA -0.210 56.297 56.400 0.179 0.000 0.961 138 E CB 0.754 30.559 29.700 0.174 0.000 1.030 138 E HN 0.278 nan 8.360 nan 0.000 0.483 139 W N 2.297 123.584 121.300 -0.022 0.000 2.702 139 W HA 0.268 4.926 4.660 -0.004 0.000 0.331 139 W C -2.590 173.866 176.519 -0.106 0.000 1.049 139 W CA -2.285 55.033 57.345 -0.045 0.000 1.230 139 W CB 1.844 31.290 29.460 -0.025 0.000 1.408 139 W HN -0.178 nan 8.180 nan 0.000 0.492 140 P HA 0.121 nan 4.420 nan 0.000 0.262 140 P C 1.104 177.933 177.300 -0.784 0.000 1.304 140 P CA 0.397 62.618 63.100 -1.465 0.000 0.859 140 P CB 0.475 31.399 31.700 -1.294 0.000 1.310 141 G N 0.212 108.725 108.800 -0.478 0.000 2.403 141 G HA2 0.264 4.221 3.960 -0.004 0.000 0.216 141 G HA3 0.264 4.221 3.960 -0.004 0.000 0.216 141 G C 0.902 175.844 174.900 0.070 0.000 1.154 141 G CA 0.696 45.700 45.100 -0.161 0.000 0.784 141 G HN 0.588 nan 8.290 nan 0.000 0.538 142 G N -1.740 107.109 108.800 0.080 0.000 2.545 142 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.216 142 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.216 142 G C -0.421 174.599 174.900 0.201 0.000 1.314 142 G CA -0.258 44.934 45.100 0.152 0.000 0.906 142 G HN 0.911 nan 8.290 nan 0.000 0.563 143 C N 1.128 120.526 119.300 0.162 0.000 2.293 143 C HA 0.740 5.197 4.460 -0.004 0.000 0.323 143 C C 0.339 175.422 174.990 0.155 0.000 1.240 143 C CA -0.636 58.522 59.018 0.232 0.000 1.497 143 C CB -0.001 27.773 27.740 0.058 0.000 2.171 143 C HN 0.672 nan 8.230 nan 0.000 0.465 144 E N 0.682 120.991 120.200 0.181 0.000 2.232 144 E HA 0.341 4.688 4.350 -0.004 0.000 0.264 144 E C -0.820 175.787 176.600 0.011 0.000 0.973 144 E CA -0.702 55.715 56.400 0.027 0.000 0.849 144 E CB 0.741 30.429 29.700 -0.020 0.000 1.198 144 E HN 0.575 nan 8.360 nan 0.000 0.407 145 D N 1.816 122.159 120.400 -0.095 0.000 2.980 145 D HA -0.122 4.515 4.640 -0.004 0.000 0.218 145 D C -2.335 173.970 176.300 0.009 0.000 1.225 145 D CA 0.439 54.410 54.000 -0.050 0.000 0.804 145 D CB -1.066 39.724 40.800 -0.017 0.000 0.906 145 D HN 0.179 nan 8.370 nan 0.000 0.396 146 P HA 0.322 nan 4.420 nan 0.000 0.277 146 P C -0.223 177.060 177.300 -0.027 0.000 1.240 146 P CA -0.320 62.741 63.100 -0.065 0.000 0.798 146 P CB 1.121 32.696 31.700 -0.208 0.000 0.979 147 R N 1.911 122.399 120.500 -0.021 0.000 2.574 147 R HA 0.668 5.006 4.340 -0.004 0.000 0.288 147 R C -0.554 175.760 176.300 0.023 0.000 1.004 147 R CA -0.676 55.437 56.100 0.021 0.000 0.895 147 R CB 1.879 32.204 30.300 0.043 0.000 1.191 147 R HN 0.469 nan 8.270 nan 0.000 0.444 148 I N 1.780 122.393 120.570 0.070 0.000 2.545 148 I HA 0.673 4.841 4.170 -0.004 0.000 0.292 148 I C -0.472 175.760 176.117 0.192 0.000 1.040 148 I CA -0.768 60.612 61.300 0.132 0.000 1.068 148 I CB 2.165 40.255 38.000 0.150 0.000 1.251 148 I HN 0.672 nan 8.210 nan 0.000 0.424 149 A N 5.091 128.036 122.820 0.209 0.000 2.469 149 A HA 0.868 5.186 4.320 -0.004 0.000 0.299 149 A C -1.601 176.089 177.584 0.176 0.000 1.098 149 A CA -0.642 51.517 52.037 0.203 0.000 0.737 149 A CB 2.273 21.377 19.000 0.174 0.000 1.312 149 A HN 0.457 nan 8.150 nan 0.000 0.414 150 V N 0.822 120.791 119.914 0.093 0.000 2.823 150 V HA 0.760 4.877 4.120 -0.004 0.000 0.312 150 V C 0.435 176.488 176.094 -0.068 0.000 1.072 150 V CA 0.303 62.526 62.300 -0.128 0.000 0.937 150 V CB 2.242 33.814 31.823 -0.418 0.000 1.013 150 V HN 1.468 nan 8.190 nan 0.000 0.430 151 T N 1.033 115.519 114.554 -0.113 0.000 2.816 151 T HA 0.194 4.542 4.350 -0.004 0.000 0.282 151 T C 0.999 175.685 174.700 -0.023 0.000 0.993 151 T CA 0.199 62.280 62.100 -0.032 0.000 0.994 151 T CB 0.872 69.718 68.868 -0.037 0.000 1.025 151 T HN 0.735 nan 8.240 nan 0.000 0.529 152 D N 0.687 121.105 120.400 0.029 0.000 2.172 152 D HA -0.170 4.468 4.640 -0.004 0.000 0.196 152 D C 1.188 177.494 176.300 0.010 0.000 0.999 152 D CA 1.768 55.788 54.000 0.032 0.000 0.856 152 D CB -0.142 40.688 40.800 0.049 0.000 0.934 152 D HN 0.846 nan 8.370 nan 0.000 0.453 153 D N -1.933 118.464 120.400 -0.004 0.000 2.424 153 D HA 0.187 4.824 4.640 -0.004 0.000 0.220 153 D C 1.206 177.485 176.300 -0.035 0.000 1.150 153 D CA 0.601 54.595 54.000 -0.009 0.000 0.831 153 D CB 0.006 40.808 40.800 0.003 0.000 0.981 153 D HN 0.235 nan 8.370 nan 0.000 0.500 154 G N 0.611 109.356 108.800 -0.091 0.000 2.132 154 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.228 154 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.228 154 G C -0.314 174.443 174.900 -0.238 0.000 1.000 154 G CA 0.088 45.087 45.100 -0.168 0.000 0.693 154 G HN 0.443 nan 8.290 nan 0.000 0.515 155 L N 1.477 122.578 121.223 -0.203 0.000 2.260 155 L HA 0.717 5.055 4.340 -0.004 0.000 0.289 155 L C -0.062 176.691 176.870 -0.195 0.000 1.057 155 L CA -1.573 53.185 54.840 -0.136 0.000 0.811 155 L CB 0.013 42.031 42.059 -0.069 0.000 1.184 155 L HN 0.148 nan 8.230 nan 0.000 0.429 156 Y N 4.220 124.515 120.300 -0.009 0.000 2.316 156 Y HA 0.510 5.058 4.550 -0.004 0.000 0.331 156 Y C 0.442 176.418 175.900 0.127 0.000 1.083 156 Y CA -0.161 57.969 58.100 0.050 0.000 1.206 156 Y CB 1.113 39.575 38.460 0.004 0.000 1.195 156 Y HN 0.386 nan 8.280 nan 0.000 0.497 161 T N 2.658 117.215 114.554 0.005 0.000 2.758 161 T HA 0.390 4.737 4.350 -0.004 0.000 0.285 161 T C -0.880 173.856 174.700 0.059 0.000 0.981 161 T CA -0.727 61.330 62.100 -0.072 0.000 0.965 161 T CB 1.132 69.986 68.868 -0.023 0.000 0.927 161 T HN 0.528 nan 8.240 nan 0.000 0.448 162 Q N 2.366 122.139 119.800 -0.044 0.000 2.294 162 Q HA 0.278 4.616 4.340 -0.004 0.000 0.257 162 Q C -1.048 175.100 176.000 0.247 0.000 0.955 162 Q CA -0.360 55.509 55.803 0.110 0.000 0.936 162 Q CB 1.772 30.510 28.738 0.001 0.000 1.188 162 Q HN 0.681 nan 8.270 nan 0.000 0.420 163 W N 4.828 126.144 121.300 0.026 0.000 2.619 163 W HA 0.248 4.906 4.660 -0.004 0.000 0.327 163 W C -0.569 175.953 176.519 0.005 0.000 1.027 163 W CA -0.797 56.551 57.345 0.005 0.000 1.233 163 W CB 1.170 30.624 29.460 -0.010 0.000 1.370 163 W HN 0.741 nan 8.180 nan 0.000 0.453 164 N N 4.905 123.392 118.700 -0.355 0.000 2.238 164 N HA 0.068 4.806 4.740 -0.004 0.000 0.235 164 N C 0.489 175.521 175.510 -0.798 0.000 1.209 164 N CA -0.339 52.458 53.050 -0.423 0.000 0.879 164 N CB 0.149 38.602 38.487 -0.056 0.000 1.136 164 N HN 0.594 nan 8.380 nan 0.000 0.517 165 R N -0.973 118.407 120.500 -1.866 0.000 3.954 165 R HA -0.205 4.133 4.340 -0.004 0.000 0.422 165 R C -0.315 175.309 176.300 -1.127 0.000 1.091 165 R CA 1.614 56.665 56.100 -1.749 0.000 1.168 165 R CB -2.444 27.240 30.300 -1.026 0.000 1.752 165 R HN 0.582 nan 8.270 nan 0.000 0.547 166 H N -1.687 117.054 119.070 -0.548 0.000 2.179 166 H HA 0.410 4.964 4.556 -0.004 0.000 0.246 166 H C 0.088 175.510 175.328 0.157 0.000 0.904 166 H CA 0.792 56.782 56.048 -0.097 0.000 1.113 166 H CB 0.898 30.619 29.762 -0.067 0.000 1.396 166 H HN -0.059 nan 8.280 nan 0.000 0.484 167 V N 3.014 123.134 119.914 0.343 0.000 2.686 167 V HA 0.323 4.441 4.120 -0.004 0.000 0.306 167 V C -2.635 173.728 176.094 0.449 0.000 1.065 167 V CA -1.841 60.686 62.300 0.378 0.000 0.894 167 V CB 2.510 34.467 31.823 0.222 0.000 1.004 167 V HN 0.120 nan 8.190 nan 0.000 0.424 168 P HA 0.493 nan 4.420 nan 0.000 0.293 168 P C -1.016 176.335 177.300 0.085 0.000 1.300 168 P CA -0.516 62.728 63.100 0.240 0.000 0.792 168 P CB 0.882 32.573 31.700 -0.014 0.000 0.925 169 R N 2.442 122.948 120.500 0.011 0.000 2.480 169 R HA 0.434 4.771 4.340 -0.004 0.000 0.306 169 R C -0.401 175.746 176.300 -0.254 0.000 0.958 169 R CA -1.267 54.755 56.100 -0.131 0.000 0.861 169 R CB 1.555 31.737 30.300 -0.196 0.000 1.171 169 R HN 0.378 nan 8.270 nan 0.000 0.445 170 L N 2.903 123.926 121.223 -0.334 0.000 2.410 170 L HA 0.377 4.715 4.340 -0.004 0.000 0.273 170 L C -0.562 175.954 176.870 -0.590 0.000 1.144 170 L CA 0.615 55.173 54.840 -0.470 0.000 0.863 170 L CB 0.650 42.354 42.059 -0.592 0.000 1.140 170 L HN 0.813 nan 8.230 nan 0.000 0.463 171 A N 4.623 127.052 122.820 -0.652 0.000 2.485 171 A HA 0.881 5.199 4.320 -0.004 0.000 0.292 171 A C -1.340 175.958 177.584 -0.477 0.000 1.147 171 A CA -0.624 51.036 52.037 -0.628 0.000 0.750 171 A CB 1.728 20.256 19.000 -0.785 0.000 1.331 171 A HN 0.487 nan 8.150 nan 0.000 0.419 172 V N -0.114 119.699 119.914 -0.168 0.000 2.680 172 V HA 0.822 4.940 4.120 -0.004 0.000 0.309 172 V C 0.141 176.420 176.094 0.308 0.000 1.052 172 V CA -0.111 62.223 62.300 0.057 0.000 0.908 172 V CB 1.415 33.268 31.823 0.049 0.000 1.001 172 V HN 1.533 nan 8.190 nan 0.000 0.431 173 A N 2.620 125.628 122.820 0.313 0.000 2.486 173 A HA 0.947 5.265 4.320 -0.004 0.000 0.300 173 A C -0.294 177.554 177.584 0.440 0.000 1.048 173 A CA -0.385 51.860 52.037 0.347 0.000 0.696 173 A CB 2.088 21.081 19.000 -0.012 0.000 1.278 173 A HN 0.993 nan 8.150 nan 0.000 0.405 174 T N -1.334 113.532 114.554 0.519 0.000 2.907 174 T HA 0.870 5.218 4.350 -0.004 0.000 0.292 174 T C -0.258 174.543 174.700 0.169 0.000 1.043 174 T CA -0.435 61.904 62.100 0.398 0.000 1.003 174 T CB 1.685 70.734 68.868 0.302 0.000 1.084 174 T HN 1.738 nan 8.240 nan 0.000 0.483 175 S N -0.320 115.291 115.700 -0.149 0.000 2.587 175 S HA 0.504 4.972 4.470 -0.004 0.000 0.269 175 S C -0.302 174.150 174.600 -0.248 0.000 1.154 175 S CA -0.859 57.038 58.200 -0.506 0.000 0.824 175 S CB 1.772 64.010 63.200 -1.603 0.000 1.118 175 S HN 0.801 nan 8.310 nan 0.000 0.462 176 R N 0.658 121.031 120.500 -0.212 0.000 2.373 176 R HA 0.207 4.545 4.340 -0.004 0.000 0.221 176 R C 0.327 176.606 176.300 -0.036 0.000 0.893 176 R CA 0.470 56.564 56.100 -0.011 0.000 1.049 176 R CB 0.131 30.433 30.300 0.004 0.000 1.119 176 R HN 0.717 nan 8.270 nan 0.000 0.535 177 N N -0.241 118.269 118.700 -0.316 0.000 2.160 177 N HA 0.074 4.812 4.740 -0.004 0.000 0.226 177 N C 0.503 175.564 175.510 -0.749 0.000 1.256 177 N CA -0.185 52.601 53.050 -0.440 0.000 0.890 177 N CB 0.268 38.648 38.487 -0.179 0.000 1.116 177 N HN 0.043 nan 8.380 nan 0.000 0.517 178 L N -1.618 119.084 121.223 -0.869 0.000 5.051 178 L HA -0.345 3.993 4.340 -0.004 0.000 0.432 178 L C 1.039 177.741 176.870 -0.279 0.000 1.055 178 L CA 1.391 55.834 54.840 -0.660 0.000 1.095 178 L CB -1.275 40.532 42.059 -0.420 0.000 1.957 178 L HN 0.282 nan 8.230 nan 0.000 0.727 179 K N -0.809 119.312 120.400 -0.465 0.000 2.380 179 K HA 0.155 4.473 4.320 -0.004 0.000 0.200 179 K C 0.104 176.566 176.600 -0.231 0.000 1.201 179 K CA 0.059 56.198 56.287 -0.246 0.000 0.916 179 K CB 0.623 32.956 32.500 -0.278 0.000 1.187 179 K HN 0.126 nan 8.250 nan 0.000 0.498 180 D N 0.697 120.871 120.400 -0.376 0.000 2.428 180 D HA 0.118 4.756 4.640 -0.004 0.000 0.221 180 D C -1.034 175.046 176.300 -0.366 0.000 1.123 180 D CA -0.009 53.844 54.000 -0.246 0.000 0.869 180 D CB 0.228 40.920 40.800 -0.180 0.000 1.032 180 D HN 0.004 nan 8.370 nan 0.000 0.506 181 W N 1.032 122.303 121.300 -0.048 0.000 2.520 181 W HA 0.300 4.958 4.660 -0.004 0.000 0.323 181 W C 0.415 176.930 176.519 -0.008 0.000 1.062 181 W CA -0.670 56.657 57.345 -0.029 0.000 1.215 181 W CB 1.428 30.877 29.460 -0.018 0.000 1.340 181 W HN -0.053 nan 8.180 nan 0.000 0.516 182 T N 3.731 118.404 114.554 0.198 0.000 2.758 182 T HA 0.290 4.638 4.350 -0.004 0.000 0.285 182 T C -0.215 174.452 174.700 -0.055 0.000 0.981 182 T CA -0.890 61.212 62.100 0.004 0.000 0.965 182 T CB 0.437 69.235 68.868 -0.118 0.000 0.927 182 T HN 0.123 nan 8.240 nan 0.000 0.448 183 K N 2.640 123.024 120.400 -0.028 0.000 2.258 183 K HA 0.245 4.563 4.320 -0.004 0.000 0.284 183 K C 0.549 177.062 176.600 -0.145 0.000 1.051 183 K CA -0.674 55.646 56.287 0.056 0.000 0.923 183 K CB 0.753 33.334 32.500 0.136 0.000 1.046 183 K HN 0.661 nan 8.250 nan 0.000 0.474 184 H N 1.505 120.650 119.070 0.125 0.000 2.755 184 H HA 0.129 4.683 4.556 -0.004 0.000 0.273 184 H C 0.984 176.335 175.328 0.038 0.000 1.055 184 H CA 0.489 56.570 56.048 0.054 0.000 1.191 184 H CB 0.984 30.741 29.762 -0.009 0.000 1.536 184 H HN 1.014 nan 8.280 nan 0.000 0.529 185 G N 1.926 110.806 108.800 0.132 0.000 2.725 185 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.220 185 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.220 185 G C -2.654 172.206 174.900 -0.067 0.000 1.357 185 G CA -1.143 43.989 45.100 0.052 0.000 0.866 185 G HN 0.035 nan 8.290 nan 0.000 0.548 186 P HA 0.336 nan 4.420 nan 0.000 0.264 186 P C 0.983 178.133 177.300 -0.251 0.000 1.183 186 P CA 1.032 63.950 63.100 -0.304 0.000 0.763 186 P CB 0.658 32.082 31.700 -0.460 0.000 0.807 187 A N 3.227 125.771 122.820 -0.461 0.000 1.972 187 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 187 A C 1.001 178.417 177.584 -0.280 0.000 1.169 187 A CA 1.552 53.310 52.037 -0.466 0.000 0.635 187 A CB -1.049 17.346 19.000 -1.007 0.000 0.810 187 A HN 0.514 nan 8.150 nan 0.000 0.446 188 F N -0.649 119.245 119.950 -0.094 0.000 2.730 188 F HA 0.504 5.029 4.527 -0.004 0.000 0.295 188 F C 1.882 177.751 175.800 0.116 0.000 1.143 188 F CA -0.660 57.339 58.000 -0.002 0.000 1.367 188 F CB -0.823 38.116 39.000 -0.102 0.000 0.970 188 F HN 0.210 nan 8.300 nan 0.000 0.514 189 A N 0.271 123.236 122.820 0.243 0.000 1.898 189 A HA -0.107 4.211 4.320 -0.004 0.000 0.216 189 A C 2.348 180.162 177.584 0.383 0.000 1.181 189 A CA 1.463 53.735 52.037 0.393 0.000 0.620 189 A CB -0.085 19.149 19.000 0.391 0.000 0.819 189 A HN 0.088 nan 8.150 nan 0.000 0.442 190 K N -0.403 120.165 120.400 0.279 0.000 2.308 190 K HA 0.316 4.634 4.320 -0.004 0.000 0.197 190 K C 0.968 177.633 176.600 0.108 0.000 1.049 190 K CA 0.639 57.023 56.287 0.161 0.000 0.991 190 K CB -0.761 31.777 32.500 0.063 0.000 0.836 190 K HN 0.391 nan 8.250 nan 0.000 0.500 191 A N 1.438 124.339 122.820 0.135 0.000 2.587 191 A HA 0.109 4.426 4.320 -0.004 0.000 0.235 191 A C -0.293 177.344 177.584 0.088 0.000 1.044 191 A CA 0.058 52.085 52.037 -0.017 0.000 0.754 191 A CB -0.936 18.091 19.000 0.046 0.000 0.968 191 A HN 0.365 nan 8.150 nan 0.000 0.509 192 F N 0.515 120.529 119.950 0.106 0.000 2.943 192 F HA -0.209 4.315 4.527 -0.004 0.000 0.258 192 F C 0.467 176.272 175.800 0.008 0.000 0.995 192 F CA 1.300 59.329 58.000 0.049 0.000 0.896 192 F CB -2.119 36.905 39.000 0.040 0.000 0.821 192 F HN 0.836 nan 8.300 nan 0.000 0.828 193 D N -0.998 119.472 120.400 0.117 0.000 2.751 193 D HA -0.158 4.480 4.640 -0.004 0.000 0.233 193 D C 1.370 177.712 176.300 0.069 0.000 1.149 193 D CA 2.047 56.088 54.000 0.068 0.000 0.682 193 D CB -1.256 39.574 40.800 0.050 0.000 1.068 193 D HN 1.377 nan 8.370 nan 0.000 0.429 194 G N 0.221 109.091 108.800 0.118 0.000 2.155 194 G HA2 -0.461 3.496 3.960 -0.004 0.000 0.257 194 G HA3 -0.461 3.496 3.960 -0.004 0.000 0.257 194 G C 1.019 175.999 174.900 0.133 0.000 0.983 194 G CA 1.201 46.394 45.100 0.156 0.000 0.676 194 G HN 0.606 nan 8.290 nan 0.000 0.528 195 K N -0.581 119.843 120.400 0.041 0.000 2.113 195 K HA -0.035 4.283 4.320 -0.004 0.000 0.208 195 K C 1.421 177.869 176.600 -0.253 0.000 1.047 195 K CA 1.760 57.930 56.287 -0.196 0.000 0.928 195 K CB -0.214 32.021 32.500 -0.442 0.000 0.716 195 K HN 0.421 nan 8.250 nan 0.000 0.446 196 F N -0.352 119.702 119.950 0.175 0.000 2.645 196 F HA 0.154 4.679 4.527 -0.004 0.000 0.300 196 F C 1.221 177.132 175.800 0.186 0.000 1.115 196 F CA -0.594 57.489 58.000 0.138 0.000 1.355 196 F CB -0.230 38.807 39.000 0.061 0.000 1.026 196 F HN -0.017 nan 8.300 nan 0.000 0.536 197 F N 1.552 121.624 119.950 0.203 0.000 2.126 197 F HA -0.238 4.287 4.527 -0.004 0.000 0.299 197 F C 1.766 177.645 175.800 0.132 0.000 1.096 197 F CA 1.731 59.822 58.000 0.152 0.000 1.255 197 F CB -0.084 38.973 39.000 0.096 0.000 0.997 197 F HN -0.084 nan 8.300 nan 0.000 0.479 198 N N 0.866 119.752 118.700 0.309 0.000 2.314 198 N HA 0.057 4.795 4.740 -0.004 0.000 0.200 198 N C -0.227 175.382 175.510 0.165 0.000 1.135 198 N CA -0.059 53.118 53.050 0.212 0.000 0.835 198 N CB -0.118 38.497 38.487 0.213 0.000 0.989 198 N HN 0.180 nan 8.380 nan 0.000 0.478 199 L N 1.271 122.606 121.223 0.187 0.000 2.410 199 L HA 0.317 4.655 4.340 -0.004 0.000 0.273 199 L C 0.747 177.700 176.870 0.137 0.000 1.144 199 L CA -0.275 54.682 54.840 0.195 0.000 0.863 199 L CB 0.368 42.580 42.059 0.255 0.000 1.140 199 L HN 0.063 nan 8.230 nan 0.000 0.463 200 G N 5.538 114.426 108.800 0.146 0.000 2.367 200 G HA2 0.440 4.398 3.960 -0.004 0.000 0.280 200 G HA3 0.440 4.398 3.960 -0.004 0.000 0.280 200 G C -0.343 174.648 174.900 0.152 0.000 1.175 200 G CA 0.225 45.407 45.100 0.137 0.000 1.001 200 G HN 1.062 nan 8.290 nan 0.000 0.437 201 C N 1.992 121.360 119.300 0.114 0.000 3.288 201 C HA 1.038 5.496 4.460 -0.004 0.000 0.318 201 C C -0.562 174.470 174.990 0.070 0.000 1.356 201 C CA -1.389 57.730 59.018 0.168 0.000 1.359 201 C CB 1.587 29.411 27.740 0.141 0.000 1.688 201 C HN 1.094 nan 8.230 nan 0.000 0.467 202 K N -0.492 119.996 120.400 0.146 0.000 2.755 202 K HA 0.676 4.994 4.320 -0.004 0.000 0.294 202 K C -0.746 175.952 176.600 0.164 0.000 1.060 202 K CA -0.202 56.125 56.287 0.066 0.000 0.845 202 K CB 0.621 33.142 32.500 0.034 0.000 1.539 202 K HN 1.667 nan 8.250 nan 0.000 0.379 203 S N -0.935 114.830 115.700 0.108 0.000 3.634 203 S HA -0.056 4.412 4.470 -0.004 0.000 0.501 203 S C -0.058 174.634 174.600 0.153 0.000 0.789 203 S CA 0.393 58.685 58.200 0.153 0.000 1.378 203 S CB -1.349 61.983 63.200 0.220 0.000 0.896 203 S HN 1.007 nan 8.310 nan 0.000 0.703 204 G N 1.331 110.155 108.800 0.039 0.000 2.347 204 G HA2 0.524 4.482 3.960 -0.004 0.000 0.314 204 G HA3 0.524 4.482 3.960 -0.004 0.000 0.314 204 G C -0.234 174.671 174.900 0.008 0.000 1.126 204 G CA -0.482 44.604 45.100 -0.023 0.000 0.929 204 G HN 0.481 nan 8.290 nan 0.000 0.441 205 S N 2.886 118.643 115.700 0.096 0.000 2.488 205 S HA 0.318 4.785 4.470 -0.004 0.000 0.310 205 S C 0.659 175.364 174.600 0.175 0.000 1.093 205 S CA -0.395 57.896 58.200 0.152 0.000 1.129 205 S CB 0.249 63.586 63.200 0.228 0.000 0.989 205 S HN 0.504 nan 8.310 nan 0.000 0.479 206 I N 2.713 123.352 120.570 0.115 0.000 2.754 206 I HA 0.077 4.245 4.170 -0.004 0.000 0.285 206 I C 0.266 176.555 176.117 0.287 0.000 1.166 206 I CA -0.586 60.817 61.300 0.172 0.000 1.417 206 I CB 0.439 38.541 38.000 0.170 0.000 1.382 206 I HN 0.361 nan 8.210 nan 0.000 0.588 207 L N 6.704 128.148 121.223 0.369 0.000 2.410 207 L HA 0.256 4.594 4.340 -0.004 0.000 0.273 207 L C 0.360 177.412 176.870 0.304 0.000 1.152 207 L CA 0.643 55.709 54.840 0.376 0.000 0.855 207 L CB 0.618 42.915 42.059 0.397 0.000 1.129 207 L HN 0.812 nan 8.230 nan 0.000 0.463 208 T N 1.571 116.295 114.554 0.284 0.000 2.864 208 T HA 0.722 5.069 4.350 -0.004 0.000 0.289 208 T C -0.761 174.099 174.700 0.266 0.000 1.082 208 T CA -0.841 61.411 62.100 0.253 0.000 1.009 208 T CB 1.810 70.831 68.868 0.254 0.000 1.234 208 T HN 0.722 nan 8.240 nan 0.000 0.526 209 E N 0.214 120.558 120.200 0.240 0.000 2.352 209 E HA 0.507 4.854 4.350 -0.004 0.000 0.280 209 E C -1.672 175.073 176.600 0.241 0.000 0.930 209 E CA -0.941 55.615 56.400 0.259 0.000 0.765 209 E CB 2.522 32.327 29.700 0.175 0.000 1.219 209 E HN 0.564 nan 8.360 nan 0.000 0.434 210 V N 3.768 123.839 119.914 0.262 0.000 2.389 210 V HA 0.207 4.325 4.120 -0.004 0.000 0.264 210 V C -0.256 175.931 176.094 0.156 0.000 1.049 210 V CA -0.378 62.047 62.300 0.208 0.000 0.932 210 V CB 0.886 32.805 31.823 0.160 0.000 1.011 210 V HN 0.401 nan 8.190 nan 0.000 0.475 211 V N 5.897 125.893 119.914 0.137 0.000 2.357 211 V HA 0.396 4.513 4.120 -0.004 0.000 0.284 211 V C 0.374 176.528 176.094 0.100 0.000 1.018 211 V CA -1.086 61.279 62.300 0.107 0.000 0.841 211 V CB 1.064 32.940 31.823 0.088 0.000 0.991 211 V HN 0.968 nan 8.190 nan 0.000 0.437 212 K N 4.157 124.612 120.400 0.092 0.000 3.419 212 K HA -0.233 4.084 4.320 -0.004 0.000 0.272 212 K C 1.134 177.798 176.600 0.107 0.000 0.973 212 K CA 0.582 56.920 56.287 0.085 0.000 0.749 212 K CB -1.372 31.167 32.500 0.065 0.000 1.403 212 K HN 1.525 nan 8.250 nan 0.000 0.456 213 G N 0.253 109.141 108.800 0.146 0.000 2.189 213 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.267 213 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.267 213 G C -0.036 175.014 174.900 0.250 0.000 0.975 213 G CA 1.059 46.299 45.100 0.234 0.000 0.644 213 G HN 0.478 nan 8.290 nan 0.000 0.537 214 K N 0.302 120.814 120.400 0.186 0.000 2.463 214 K HA 0.523 4.841 4.320 -0.004 0.000 0.255 214 K C 0.026 176.741 176.600 0.192 0.000 0.942 214 K CA -0.741 55.657 56.287 0.184 0.000 0.814 214 K CB 1.005 33.586 32.500 0.134 0.000 1.122 214 K HN 0.160 nan 8.250 nan 0.000 0.425 215 Q N 3.803 123.744 119.800 0.235 0.000 2.296 215 Q HA 0.263 4.601 4.340 -0.004 0.000 0.263 215 Q C -0.799 175.329 176.000 0.212 0.000 1.026 215 Q CA -0.517 55.445 55.803 0.265 0.000 0.912 215 Q CB 0.711 29.666 28.738 0.362 0.000 1.198 215 Q HN 0.494 nan 8.270 nan 0.000 0.407 216 V N 1.629 121.654 119.914 0.186 0.000 2.962 216 V HA 0.536 4.654 4.120 -0.004 0.000 0.313 216 V C -0.103 176.087 176.094 0.160 0.000 1.099 216 V CA -1.199 61.187 62.300 0.144 0.000 0.971 216 V CB 1.523 33.410 31.823 0.107 0.000 1.028 216 V HN 0.725 nan 8.190 nan 0.000 0.430 217 I N 2.750 123.412 120.570 0.153 0.000 2.741 217 I HA 0.152 4.319 4.170 -0.004 0.000 0.288 217 I C 0.491 176.734 176.117 0.211 0.000 1.192 217 I CA 0.516 61.935 61.300 0.199 0.000 1.426 217 I CB 0.476 38.582 38.000 0.177 0.000 1.367 217 I HN 0.835 nan 8.210 nan 0.000 0.563 218 K N 7.728 128.251 120.400 0.204 0.000 2.244 218 K HA 0.411 4.729 4.320 -0.004 0.000 0.260 218 K C -0.815 175.845 176.600 0.100 0.000 0.951 218 K CA -0.796 55.552 56.287 0.101 0.000 0.826 218 K CB 1.183 33.677 32.500 -0.009 0.000 1.108 218 K HN 0.382 nan 8.250 nan 0.000 0.433 219 K N 2.229 122.613 120.400 -0.027 0.000 2.185 219 K HA 0.326 4.644 4.320 -0.004 0.000 0.271 219 K C -1.131 175.402 176.600 -0.113 0.000 1.013 219 K CA -0.746 55.454 56.287 -0.144 0.000 0.943 219 K CB 1.832 34.141 32.500 -0.318 0.000 0.998 219 K HN 0.374 nan 8.250 nan 0.000 0.468 220 V N 3.397 123.268 119.914 -0.070 0.000 2.686 220 V HA 0.210 4.328 4.120 -0.004 0.000 0.306 220 V C -0.642 175.428 176.094 -0.040 0.000 1.065 220 V CA -0.443 61.815 62.300 -0.070 0.000 0.894 220 V CB 1.450 33.226 31.823 -0.078 0.000 1.004 220 V HN 0.962 nan 8.190 nan 0.000 0.424 221 N N 4.280 122.955 118.700 -0.041 0.000 2.725 221 N HA -0.160 4.577 4.740 -0.004 0.000 0.249 221 N C 0.918 176.407 175.510 -0.035 0.000 1.103 221 N CA 2.003 55.041 53.050 -0.021 0.000 0.707 221 N CB -1.158 37.334 38.487 0.008 0.000 1.043 221 N HN 2.096 nan 8.380 nan 0.000 0.553 222 G N -1.891 106.864 108.800 -0.074 0.000 2.179 222 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.260 222 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.260 222 G C 0.023 174.828 174.900 -0.158 0.000 0.977 222 G CA 0.957 45.994 45.100 -0.105 0.000 0.641 222 G HN 0.637 nan 8.290 nan 0.000 0.533 223 K N -1.104 119.205 120.400 -0.151 0.000 2.482 223 K HA 0.578 4.895 4.320 -0.004 0.000 0.257 223 K C -0.760 175.734 176.600 -0.177 0.000 0.969 223 K CA -1.118 55.056 56.287 -0.187 0.000 0.842 223 K CB 1.406 33.878 32.500 -0.047 0.000 1.359 223 K HN 0.035 nan 8.250 nan 0.000 0.441 224 Y N 0.667 120.954 120.300 -0.021 0.000 2.397 224 Y HA 0.218 4.766 4.550 -0.004 0.000 0.335 224 Y C 0.158 176.193 175.900 0.225 0.000 1.213 224 Y CA 0.190 58.321 58.100 0.052 0.000 1.391 224 Y CB 0.342 38.745 38.460 -0.095 0.000 1.293 224 Y HN 0.434 nan 8.280 nan 0.000 0.557 228 W N 0.702 122.080 121.300 0.129 0.000 3.066 228 W HA 0.777 5.435 4.660 -0.004 0.000 0.330 228 W C -0.340 176.296 176.519 0.194 0.000 1.253 228 W CA -1.118 56.291 57.345 0.106 0.000 1.187 228 W CB 1.297 30.789 29.460 0.053 0.000 1.434 228 W HN 1.319 nan 8.180 nan 0.000 0.572 229 G N 0.358 109.397 108.800 0.399 0.000 2.459 229 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.685 229 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.685 229 G C -0.638 174.357 174.900 0.159 0.000 1.303 229 G CA 0.070 45.331 45.100 0.268 0.000 0.907 229 G HN 0.963 nan 8.290 nan 0.000 0.632 230 E N -0.797 119.499 120.200 0.161 0.000 2.419 230 E HA 0.151 4.498 4.350 -0.004 0.000 0.197 230 E C 1.818 178.424 176.600 0.011 0.000 0.920 230 E CA 0.555 57.029 56.400 0.123 0.000 1.085 230 E CB 0.303 30.097 29.700 0.158 0.000 1.084 230 E HN 0.581 nan 8.360 nan 0.000 0.490 231 E N -0.457 119.738 120.200 -0.009 0.000 2.285 231 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 231 E C -0.002 176.178 176.600 -0.700 0.000 0.997 231 E CA 0.636 56.897 56.400 -0.232 0.000 0.845 231 E CB 0.249 29.886 29.700 -0.104 0.000 0.782 231 E HN 0.278 nan 8.360 nan 0.000 0.491 232 H N -1.407 117.462 119.070 -0.334 0.000 3.037 232 H HA 0.229 4.782 4.556 -0.004 0.000 0.355 232 H C -1.060 173.689 175.328 -0.966 0.000 1.263 232 H CA -0.757 54.848 56.048 -0.737 0.000 1.129 232 H CB 1.497 30.634 29.762 -1.041 0.000 1.861 232 H HN -0.205 nan 8.280 nan 0.000 0.546 233 V N 3.306 122.639 119.914 -0.967 0.000 2.385 233 V HA 0.181 4.299 4.120 -0.004 0.000 0.269 233 V C -0.295 175.285 176.094 -0.857 0.000 1.043 233 V CA 0.085 61.874 62.300 -0.851 0.000 0.906 233 V CB -0.567 30.650 31.823 -1.010 0.000 0.995 233 V HN 0.384 nan 8.190 nan 0.000 0.467 234 F N 2.498 122.042 119.950 -0.676 0.000 2.611 234 F HA 0.903 5.428 4.527 -0.004 0.000 0.374 234 F C 0.534 175.980 175.800 -0.590 0.000 1.110 234 F CA -0.599 56.929 58.000 -0.786 0.000 1.090 234 F CB 1.401 39.469 39.000 -1.554 0.000 1.388 234 F HN 0.516 nan 8.300 nan 0.000 0.501 235 A N -0.077 122.664 122.820 -0.132 0.000 2.566 235 A HA 0.973 5.291 4.320 -0.004 0.000 0.292 235 A C -1.692 175.981 177.584 0.148 0.000 1.112 235 A CA -0.360 51.612 52.037 -0.107 0.000 0.707 235 A CB 1.480 20.388 19.000 -0.154 0.000 1.302 235 A HN 1.280 nan 8.150 nan 0.000 0.409 236 A N -0.145 122.617 122.820 -0.097 0.000 2.604 236 A HA 0.889 5.207 4.320 -0.004 0.000 0.295 236 A C -0.358 177.290 177.584 0.106 0.000 1.067 236 A CA 0.166 52.286 52.037 0.137 0.000 0.683 236 A CB 1.095 20.312 19.000 0.363 0.000 1.281 236 A HN 2.150 nan 8.150 nan 0.000 0.407 237 T N -1.524 113.177 114.554 0.245 0.000 2.924 237 T HA 0.871 5.219 4.350 -0.004 0.000 0.291 237 T C -0.251 174.429 174.700 -0.032 0.000 1.045 237 T CA -0.394 61.808 62.100 0.169 0.000 1.015 237 T CB 1.700 70.636 68.868 0.115 0.000 1.103 237 T HN 1.865 nan 8.240 nan 0.000 0.496 238 S N -0.592 114.923 115.700 -0.309 0.000 2.535 238 S HA 0.381 4.849 4.470 -0.004 0.000 0.272 238 S C -0.668 173.803 174.600 -0.214 0.000 1.149 238 S CA -0.673 57.190 58.200 -0.561 0.000 0.888 238 S CB 1.677 63.877 63.200 -1.666 0.000 1.110 238 S HN 0.736 nan 8.310 nan 0.000 0.463 239 D N 1.637 121.953 120.400 -0.141 0.000 2.346 239 D HA 0.083 4.721 4.640 -0.004 0.000 0.206 239 D C 0.516 176.873 176.300 0.095 0.000 1.001 239 D CA 0.656 54.645 54.000 -0.019 0.000 0.871 239 D CB 0.279 41.051 40.800 -0.047 0.000 0.943 239 D HN 0.765 nan 8.370 nan 0.000 0.518 240 D N -0.633 119.736 120.400 -0.052 0.000 2.525 240 D HA 0.049 4.687 4.640 -0.004 0.000 0.231 240 D C 1.348 177.450 176.300 -0.330 0.000 1.216 240 D CA -0.188 53.752 54.000 -0.101 0.000 0.813 240 D CB 0.043 40.807 40.800 -0.060 0.000 1.108 240 D HN 0.026 nan 8.370 nan 0.000 0.524 241 L N -0.587 120.301 121.223 -0.558 0.000 5.081 241 L HA -0.282 4.056 4.340 -0.004 0.000 0.423 241 L C 1.152 177.864 176.870 -0.263 0.000 1.019 241 L CA 0.970 55.495 54.840 -0.524 0.000 1.223 241 L CB -1.546 40.238 42.059 -0.457 0.000 1.940 241 L HN 0.157 nan 8.230 nan 0.000 0.675 242 I N -1.570 118.739 120.570 -0.434 0.000 3.136 242 I HA 0.032 4.200 4.170 -0.004 0.000 0.262 242 I C 0.749 176.612 176.117 -0.422 0.000 1.132 242 I CA 0.188 61.213 61.300 -0.458 0.000 1.450 242 I CB 0.209 37.755 38.000 -0.756 0.000 1.315 242 I HN 0.144 nan 8.210 nan 0.000 0.460 243 H N -0.227 118.707 119.070 -0.228 0.000 2.594 243 H HA 0.248 4.802 4.556 -0.004 0.000 0.304 243 H C -1.475 173.713 175.328 -0.233 0.000 1.068 243 H CA -0.327 55.652 56.048 -0.115 0.000 1.308 243 H CB 0.327 30.036 29.762 -0.089 0.000 1.409 243 H HN 0.063 nan 8.280 nan 0.000 0.460 244 W N 1.898 123.233 121.300 0.058 0.000 2.606 244 W HA 0.429 5.087 4.660 -0.004 0.000 0.332 244 W C -0.369 176.265 176.519 0.191 0.000 1.052 244 W CA -0.639 56.759 57.345 0.088 0.000 1.223 244 W CB 1.754 31.212 29.460 -0.003 0.000 1.383 244 W HN 0.353 nan 8.180 nan 0.000 0.524 245 T N 4.377 119.114 114.554 0.306 0.000 2.791 245 T HA 0.336 4.684 4.350 -0.004 0.000 0.288 245 T C -2.539 172.239 174.700 0.130 0.000 0.999 245 T CA -1.583 60.588 62.100 0.119 0.000 0.952 245 T CB 1.146 69.983 68.868 -0.051 0.000 0.938 245 T HN -0.119 nan 8.240 nan 0.000 0.444 246 P HA 0.224 nan 4.420 nan 0.000 0.269 246 P C -0.235 177.132 177.300 0.113 0.000 1.209 246 P CA -0.398 62.642 63.100 -0.099 0.000 0.776 246 P CB 0.473 31.826 31.700 -0.578 0.000 0.876 247 I N 2.562 123.206 120.570 0.123 0.000 2.416 247 I HA 0.175 4.343 4.170 -0.004 0.000 0.288 247 I C 0.655 176.834 176.117 0.103 0.000 1.051 247 I CA -0.182 61.201 61.300 0.138 0.000 1.375 247 I CB 0.506 38.587 38.000 0.136 0.000 1.407 247 I HN 0.139 nan 8.210 nan 0.000 0.516 248 V N 3.788 123.769 119.914 0.111 0.000 3.074 248 V HA 0.593 4.711 4.120 -0.004 0.000 0.314 248 V C -0.213 175.909 176.094 0.048 0.000 1.117 248 V CA -1.034 61.299 62.300 0.055 0.000 1.014 248 V CB 1.842 33.665 31.823 0.001 0.000 1.057 248 V HN 0.604 nan 8.190 nan 0.000 0.438 249 N N 0.542 119.256 118.700 0.024 0.000 2.364 249 N HA 0.453 5.191 4.740 -0.004 0.000 0.264 249 N C 1.320 176.835 175.510 0.008 0.000 1.263 249 N CA -0.188 52.873 53.050 0.020 0.000 0.959 249 N CB 1.008 39.502 38.487 0.010 0.000 1.204 249 N HN 0.790 nan 8.380 nan 0.000 0.550 250 I N 0.295 120.871 120.570 0.010 0.000 2.151 250 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 250 I C 1.337 177.447 176.117 -0.011 0.000 1.080 250 I CA 1.552 62.855 61.300 0.005 0.000 1.339 250 I CB -0.357 37.648 38.000 0.007 0.000 1.039 250 I HN 0.553 nan 8.210 nan 0.000 0.409 251 D N 0.372 120.762 120.400 -0.016 0.000 2.336 251 D HA 0.064 4.702 4.640 -0.004 0.000 0.229 251 D C 1.506 177.776 176.300 -0.050 0.000 1.061 251 D CA 0.740 54.724 54.000 -0.028 0.000 0.875 251 D CB -0.040 40.748 40.800 -0.019 0.000 0.904 251 D HN 0.441 nan 8.370 nan 0.000 0.525 252 G N 0.078 108.840 108.800 -0.064 0.000 2.199 252 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.254 252 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.254 252 G C 0.458 175.330 174.900 -0.047 0.000 0.982 252 G CA 0.371 45.400 45.100 -0.118 0.000 0.632 252 G HN 0.850 nan 8.290 nan 0.000 0.529 253 S N 0.430 116.123 115.700 -0.012 0.000 2.579 253 S HA 0.617 5.085 4.470 -0.004 0.000 0.275 253 S C 0.630 175.240 174.600 0.016 0.000 1.345 253 S CA -0.612 57.601 58.200 0.021 0.000 1.031 253 S CB 1.280 64.486 63.200 0.010 0.000 0.892 253 S HN 0.716 nan 8.310 nan 0.000 0.529 254 L N 1.849 123.068 121.223 -0.007 0.000 2.455 254 L HA 0.205 4.543 4.340 -0.004 0.000 0.272 254 L C 0.875 177.797 176.870 0.088 0.000 1.174 254 L CA -0.075 54.726 54.840 -0.066 0.000 0.869 254 L CB 0.235 42.068 42.059 -0.377 0.000 1.130 254 L HN 0.734 nan 8.230 nan 0.000 0.474 255 K N 4.494 124.959 120.400 0.108 0.000 2.312 255 K HA 0.163 4.481 4.320 -0.004 0.000 0.287 255 K C -0.550 176.100 176.600 0.083 0.000 1.062 255 K CA -0.453 55.887 56.287 0.090 0.000 0.934 255 K CB 0.489 33.035 32.500 0.077 0.000 1.027 255 K HN 0.402 nan 8.250 nan 0.000 0.478 256 K N 4.896 125.249 120.400 -0.079 0.000 2.285 256 K HA 0.080 4.397 4.320 -0.004 0.000 0.286 256 K C 0.604 177.085 176.600 -0.199 0.000 1.072 256 K CA -0.585 55.495 56.287 -0.345 0.000 0.913 256 K CB 0.895 33.130 32.500 -0.441 0.000 1.067 256 K HN 0.427 nan 8.250 nan 0.000 0.479 257 L N 3.387 124.498 121.223 -0.186 0.000 2.068 257 L HA 0.061 4.398 4.340 -0.004 0.000 0.204 257 L C 0.586 177.487 176.870 0.050 0.000 1.076 257 L CA 1.385 56.274 54.840 0.081 0.000 0.753 257 L CB -0.642 41.608 42.059 0.318 0.000 0.910 257 L HN 0.655 nan 8.230 nan 0.000 0.439 258 F N -4.362 115.436 119.950 -0.253 0.000 2.711 258 F HA 0.736 5.260 4.527 -0.004 0.000 0.313 258 F C -0.483 175.118 175.800 -0.332 0.000 1.141 258 F CA -1.145 56.599 58.000 -0.426 0.000 0.941 258 F CB 0.899 39.443 39.000 -0.761 0.000 1.349 258 F HN -0.332 nan 8.300 nan 0.000 0.464 259 S N 0.179 115.805 115.700 -0.124 0.000 2.697 259 S HA 0.720 5.188 4.470 -0.004 0.000 0.289 259 S C -3.028 171.509 174.600 -0.104 0.000 1.149 259 S CA -1.392 56.718 58.200 -0.150 0.000 0.850 259 S CB 2.261 65.475 63.200 0.023 0.000 1.151 259 S HN 0.512 nan 8.310 nan 0.000 0.491 260 P HA 0.269 nan 4.420 nan 0.000 0.268 260 P C -0.913 176.330 177.300 -0.095 0.000 1.208 260 P CA -0.171 62.856 63.100 -0.121 0.000 0.777 260 P CB 0.250 31.867 31.700 -0.140 0.000 0.875 261 R N 0.128 120.582 120.500 -0.078 0.000 2.628 261 R HA 0.528 4.866 4.340 -0.004 0.000 0.288 261 R C -1.164 175.172 176.300 0.060 0.000 0.980 261 R CA -1.013 55.060 56.100 -0.044 0.000 0.891 261 R CB 0.930 31.149 30.300 -0.134 0.000 1.188 261 R HN 0.175 nan 8.270 nan 0.000 0.450 262 D N 1.589 122.023 120.400 0.058 0.000 2.455 262 D HA 0.201 4.839 4.640 -0.004 0.000 0.241 262 D C 1.308 177.712 176.300 0.173 0.000 1.138 262 D CA 1.890 55.928 54.000 0.064 0.000 0.877 262 D CB 1.002 41.809 40.800 0.011 0.000 1.187 262 D HN 0.861 nan 8.370 nan 0.000 0.451 263 G N 1.022 109.876 108.800 0.090 0.000 2.159 263 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.256 263 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.256 263 G C -0.145 174.682 174.900 -0.121 0.000 0.977 263 G CA 0.198 45.288 45.100 -0.017 0.000 0.652 263 G HN 0.446 nan 8.290 nan 0.000 0.531 264 Y N -1.029 119.308 120.300 0.062 0.000 2.659 264 Y HA 0.544 5.092 4.550 -0.003 0.000 0.333 264 Y C 1.459 177.401 175.900 0.070 0.000 1.064 264 Y CA -0.841 57.317 58.100 0.097 0.000 1.141 264 Y CB 0.355 38.823 38.460 0.013 0.000 1.316 264 Y HN 0.090 nan 8.280 nan 0.000 0.509 265 F N -0.353 119.691 119.950 0.157 0.000 2.216 265 F HA -0.080 4.445 4.527 -0.004 0.000 0.300 265 F C 0.710 176.527 175.800 0.030 0.000 1.085 265 F CA 0.699 58.673 58.000 -0.044 0.000 1.326 265 F CB -0.525 38.246 39.000 -0.383 0.000 1.027 265 F HN 0.348 nan 8.300 nan 0.000 0.497 266 D N 0.925 120.782 120.400 -0.905 0.000 2.767 266 D HA 0.110 4.747 4.640 -0.004 0.000 0.241 266 D C 0.787 176.976 176.300 -0.185 0.000 1.187 266 D CA 0.193 53.880 54.000 -0.521 0.000 0.999 266 D CB -0.022 40.456 40.800 -0.537 0.000 1.042 266 D HN 0.428 nan 8.370 nan 0.000 0.510 267 S N -0.646 115.028 115.700 -0.045 0.000 2.506 267 S HA -0.064 4.404 4.470 -0.004 0.000 0.219 267 S C 1.421 176.077 174.600 0.093 0.000 1.031 267 S CA -0.104 58.118 58.200 0.036 0.000 0.911 267 S CB -0.163 63.097 63.200 0.101 0.000 0.812 267 S HN 0.449 nan 8.310 nan 0.000 0.497 268 H N 0.965 120.057 119.070 0.037 0.000 2.460 268 H HA 0.533 5.087 4.556 -0.004 0.000 0.297 268 H C 0.013 175.312 175.328 -0.048 0.000 1.023 268 H CA 0.501 56.588 56.048 0.066 0.000 1.321 268 H CB 0.365 30.111 29.762 -0.026 0.000 1.455 268 H HN 0.288 nan 8.280 nan 0.000 0.539 269 L N 0.789 122.074 121.223 0.105 0.000 2.434 269 L HA 0.291 4.628 4.340 -0.004 0.000 0.260 269 L C -0.526 176.353 176.870 0.015 0.000 0.983 269 L CA -0.725 54.139 54.840 0.038 0.000 0.820 269 L CB 2.511 44.622 42.059 0.086 0.000 1.361 269 L HN 0.049 nan 8.230 nan 0.000 0.410 270 T N -2.284 112.247 114.554 -0.037 0.000 3.150 270 T HA 0.365 4.713 4.350 -0.004 0.000 0.383 270 T C -0.605 174.083 174.700 -0.020 0.000 1.313 270 T CA -0.641 61.448 62.100 -0.019 0.000 1.235 270 T CB 0.810 69.494 68.868 -0.308 0.000 1.088 270 T HN 0.590 nan 8.240 nan 0.000 0.556 271 E N 1.932 122.254 120.200 0.202 0.000 2.156 271 E HA 0.434 4.782 4.350 -0.004 0.000 0.279 271 E C -0.282 176.433 176.600 0.192 0.000 0.965 271 E CA -0.885 55.634 56.400 0.198 0.000 0.789 271 E CB 0.768 30.677 29.700 0.349 0.000 1.098 271 E HN 0.724 nan 8.360 nan 0.000 0.397 272 C N 4.231 123.613 119.300 0.137 0.000 2.611 272 C HA 0.220 4.677 4.460 -0.004 0.000 0.416 272 C C 1.316 176.346 174.990 0.068 0.000 1.366 272 C CA -0.039 59.063 59.018 0.140 0.000 1.761 272 C CB -0.310 27.521 27.740 0.150 0.000 2.619 272 C HN 0.918 nan 8.230 nan 0.000 0.606 273 G N 4.397 113.225 108.800 0.047 0.000 3.411 273 G HA2 0.517 4.475 3.960 -0.004 0.000 0.186 273 G HA3 0.517 4.475 3.960 -0.004 0.000 0.186 273 G C -2.333 172.567 174.900 0.000 0.000 1.766 273 G CA -0.155 44.898 45.100 -0.080 0.000 0.971 273 G HN 0.575 nan 8.290 nan 0.000 0.590 274 P HA 0.280 nan 4.420 nan 0.000 0.277 274 P C -2.720 174.630 177.300 0.083 0.000 1.276 274 P CA -1.178 61.951 63.100 0.049 0.000 0.788 274 P CB 0.031 31.751 31.700 0.033 0.000 1.114 275 P HA 0.018 nan 4.420 nan 0.000 0.265 275 P C -0.204 177.188 177.300 0.154 0.000 1.187 275 P CA 0.681 63.874 63.100 0.155 0.000 0.766 275 P CB -0.079 31.725 31.700 0.174 0.000 0.820 276 A N 3.976 126.938 122.820 0.235 0.000 2.386 276 A HA 0.398 4.715 4.320 -0.004 0.000 0.248 276 A C 0.051 177.775 177.584 0.234 0.000 1.082 276 A CA -0.067 52.120 52.037 0.250 0.000 0.789 276 A CB -0.305 18.967 19.000 0.453 0.000 1.025 276 A HN 0.486 nan 8.150 nan 0.000 0.490 277 I N 1.449 122.136 120.570 0.196 0.000 2.410 277 I HA 0.169 4.337 4.170 -0.004 0.000 0.286 277 I C -0.909 175.390 176.117 0.304 0.000 1.009 277 I CA -0.442 60.996 61.300 0.232 0.000 1.111 277 I CB 1.468 39.536 38.000 0.112 0.000 1.262 277 I HN 0.737 nan 8.210 nan 0.000 0.443 278 Y N 7.089 127.503 120.300 0.191 0.000 2.436 278 Y HA 0.327 4.875 4.550 -0.004 0.000 0.336 278 Y C 0.584 176.580 175.900 0.159 0.000 1.049 278 Y CA 0.063 58.256 58.100 0.155 0.000 1.294 278 Y CB 0.684 39.219 38.460 0.125 0.000 1.179 278 Y HN 0.681 nan 8.280 nan 0.000 0.520 279 T N 3.076 117.570 114.554 -0.101 0.000 2.907 279 T HA 0.437 4.785 4.350 -0.004 0.000 0.290 279 T C -2.176 172.411 174.700 -0.190 0.000 1.066 279 T CA -2.169 59.915 62.100 -0.028 0.000 1.012 279 T CB 1.801 70.690 68.868 0.035 0.000 1.184 279 T HN 0.299 nan 8.240 nan 0.000 0.522 280 P HA 0.049 nan 4.420 nan 0.000 0.219 280 P C 0.831 178.067 177.300 -0.107 0.000 1.146 280 P CA 1.036 64.093 63.100 -0.072 0.000 0.808 280 P CB 0.053 31.746 31.700 -0.012 0.000 0.779 281 K N -1.401 118.940 120.400 -0.098 0.000 2.404 281 K HA 0.377 4.695 4.320 -0.004 0.000 0.194 281 K C 0.901 177.403 176.600 -0.162 0.000 1.023 281 K CA 0.262 56.494 56.287 -0.092 0.000 1.094 281 K CB 0.381 32.874 32.500 -0.011 0.000 0.841 281 K HN 0.160 nan 8.250 nan 0.000 0.523 282 G N 1.011 109.680 108.800 -0.218 0.000 2.359 282 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.303 282 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.303 282 G C -1.506 173.275 174.900 -0.199 0.000 1.293 282 G CA -1.145 43.804 45.100 -0.251 0.000 0.964 282 G HN 0.016 nan 8.290 nan 0.000 0.531 283 I N 0.575 121.089 120.570 -0.093 0.000 2.342 283 I HA 0.440 4.608 4.170 -0.004 0.000 0.291 283 I C 0.219 176.415 176.117 0.131 0.000 1.010 283 I CA -0.807 60.541 61.300 0.080 0.000 1.308 283 I CB 1.485 39.607 38.000 0.204 0.000 1.400 283 I HN 0.276 nan 8.210 nan 0.000 0.488 284 V N 7.461 127.490 119.914 0.191 0.000 2.398 284 V HA 0.327 4.445 4.120 -0.004 0.000 0.286 284 V C -0.338 175.865 176.094 0.181 0.000 1.026 284 V CA -0.671 61.764 62.300 0.225 0.000 0.868 284 V CB 1.852 33.918 31.823 0.405 0.000 0.982 284 V HN 0.404 nan 8.190 nan 0.000 0.443 285 L N 6.810 128.140 121.223 0.180 0.000 2.295 285 L HA 0.617 4.955 4.340 -0.004 0.000 0.281 285 L C -0.786 176.234 176.870 0.251 0.000 1.018 285 L CA -0.097 54.826 54.840 0.138 0.000 0.841 285 L CB 1.111 43.172 42.059 0.004 0.000 1.218 285 L HN 0.482 nan 8.230 nan 0.000 0.424 286 L N 7.050 128.358 121.223 0.140 0.000 2.319 286 L HA 0.461 4.799 4.340 -0.004 0.000 0.280 286 L C -0.315 176.685 176.870 0.216 0.000 1.099 286 L CA 0.153 55.067 54.840 0.123 0.000 0.828 286 L CB 0.450 42.470 42.059 -0.066 0.000 1.150 286 L HN 0.659 nan 8.230 nan 0.000 0.442 287 Y N 0.727 121.111 120.300 0.140 0.000 2.669 287 Y HA 0.641 5.189 4.550 -0.004 0.000 0.335 287 Y C -0.829 175.130 175.900 0.099 0.000 1.116 287 Y CA -1.459 56.700 58.100 0.099 0.000 1.081 287 Y CB 1.355 39.919 38.460 0.173 0.000 1.297 287 Y HN 0.414 nan 8.280 nan 0.000 0.484 288 N N 0.608 119.400 118.700 0.154 0.000 2.424 288 N HA 0.440 5.178 4.740 -0.004 0.000 0.271 288 N C -0.799 174.906 175.510 0.325 0.000 0.985 288 N CA -0.334 52.792 53.050 0.126 0.000 0.921 288 N CB 1.984 40.451 38.487 -0.033 0.000 1.149 288 N HN 1.037 nan 8.380 nan 0.000 0.492 289 G N 0.966 109.920 108.800 0.258 0.000 2.356 289 G HA2 0.323 4.281 3.960 -0.004 0.000 0.322 289 G HA3 0.323 4.281 3.960 -0.004 0.000 0.322 289 G C -0.460 174.425 174.900 -0.026 0.000 1.125 289 G CA -0.439 44.739 45.100 0.130 0.000 0.885 289 G HN 0.389 nan 8.290 nan 0.000 0.467 290 K N 1.616 121.890 120.400 -0.209 0.000 2.307 290 K HA 0.223 4.541 4.320 -0.004 0.000 0.263 290 K C -0.509 176.014 176.600 -0.129 0.000 0.973 290 K CA -0.802 55.216 56.287 -0.448 0.000 0.846 290 K CB 0.823 32.890 32.500 -0.721 0.000 1.100 290 K HN 0.427 nan 8.250 nan 0.000 0.438 291 N N 2.805 121.472 118.700 -0.056 0.000 2.442 291 N HA -0.045 4.692 4.740 -0.004 0.000 0.265 291 N C -0.968 174.611 175.510 0.114 0.000 1.138 291 N CA 0.017 53.111 53.050 0.074 0.000 0.956 291 N CB 0.362 38.922 38.487 0.121 0.000 1.067 291 N HN 0.516 nan 8.380 nan 0.000 0.474 292 H N 2.043 121.172 119.070 0.098 0.000 2.803 292 H HA 0.030 4.583 4.556 -0.004 0.000 0.330 292 H C 0.993 176.379 175.328 0.098 0.000 1.057 292 H CA 0.456 56.591 56.048 0.145 0.000 1.458 292 H CB 0.994 30.813 29.762 0.095 0.000 1.470 292 H HN 0.728 nan 8.280 nan 0.000 0.560 293 S N 2.354 118.123 115.700 0.116 0.000 2.383 293 S HA -0.097 4.370 4.470 -0.004 0.000 0.227 293 S C 1.990 176.719 174.600 0.216 0.000 1.026 293 S CA 0.803 59.078 58.200 0.126 0.000 0.981 293 S CB -0.137 63.083 63.200 0.032 0.000 0.818 293 S HN 0.678 nan 8.310 nan 0.000 0.472 294 G N 0.866 109.923 108.800 0.429 0.000 2.656 294 G HA2 0.198 4.155 3.960 -0.004 0.000 0.211 294 G HA3 0.198 4.155 3.960 -0.004 0.000 0.211 294 G C 1.416 176.369 174.900 0.087 0.000 1.137 294 G CA -0.448 44.797 45.100 0.242 0.000 0.802 294 G HN 0.501 nan 8.290 nan 0.000 0.527 295 R N 0.155 120.653 120.500 -0.004 0.000 2.577 295 R HA 0.281 4.618 4.340 -0.004 0.000 0.344 295 R C 1.050 177.339 176.300 -0.017 0.000 1.037 295 R CA 0.009 56.003 56.100 -0.177 0.000 1.102 295 R CB 1.241 31.230 30.300 -0.518 0.000 1.313 295 R HN 0.246 nan 8.270 nan 0.000 0.561 296 G N 0.115 108.980 108.800 0.108 0.000 2.583 296 G HA2 0.044 4.002 3.960 -0.004 0.000 0.280 296 G HA3 0.044 4.002 3.960 -0.004 0.000 0.280 296 G C -0.991 173.971 174.900 0.104 0.000 1.376 296 G CA -0.293 44.888 45.100 0.135 0.000 1.043 296 G HN -0.022 nan 8.290 nan 0.000 0.538 297 D N -0.246 120.245 120.400 0.151 0.000 2.347 297 D HA 0.420 5.057 4.640 -0.004 0.000 0.235 297 D C 1.410 177.786 176.300 0.127 0.000 1.149 297 D CA -0.093 53.994 54.000 0.145 0.000 0.850 297 D CB 1.279 42.256 40.800 0.295 0.000 1.061 297 D HN 0.432 nan 8.370 nan 0.000 0.487 298 K N 3.680 124.105 120.400 0.042 0.000 2.442 298 K HA -0.162 4.156 4.320 -0.004 0.000 0.199 298 K C 1.885 178.457 176.600 -0.046 0.000 1.044 298 K CA 1.296 57.587 56.287 0.007 0.000 0.941 298 K CB -0.433 32.058 32.500 -0.015 0.000 0.759 298 K HN 0.482 nan 8.250 nan 0.000 0.472 299 R N -1.438 118.997 120.500 -0.108 0.000 2.240 299 R HA 0.105 4.443 4.340 -0.004 0.000 0.203 299 R C -0.349 175.653 176.300 -0.497 0.000 1.011 299 R CA 0.343 56.248 56.100 -0.325 0.000 1.007 299 R CB 0.043 30.070 30.300 -0.456 0.000 0.911 299 R HN 0.577 nan 8.270 nan 0.000 0.468 300 Y N -1.057 119.248 120.300 0.008 0.000 2.549 300 Y HA 0.289 4.837 4.550 -0.003 0.000 0.339 300 Y C 0.323 176.232 175.900 0.016 0.000 1.053 300 Y CA -1.070 57.037 58.100 0.012 0.000 1.105 300 Y CB 1.534 40.021 38.460 0.045 0.000 1.258 300 Y HN -0.234 nan 8.280 nan 0.000 0.478 301 T N 2.151 116.808 114.554 0.171 0.000 2.928 301 T HA 0.330 4.678 4.350 -0.004 0.000 0.305 301 T C 0.258 175.020 174.700 0.103 0.000 1.035 301 T CA -0.309 61.849 62.100 0.095 0.000 1.145 301 T CB 0.163 69.072 68.868 0.068 0.000 0.963 301 T HN 0.742 nan 8.240 nan 0.000 0.545 302 A N 3.837 126.697 122.820 0.066 0.000 2.511 302 A HA 0.304 4.622 4.320 -0.004 0.000 0.242 302 A C 1.180 178.786 177.584 0.037 0.000 1.069 302 A CA -0.487 51.583 52.037 0.055 0.000 0.763 302 A CB -0.224 18.796 19.000 0.032 0.000 1.001 302 A HN 0.967 nan 8.150 nan 0.000 0.498 303 N N -1.041 117.674 118.700 0.025 0.000 2.863 303 N HA -0.160 4.578 4.740 -0.004 0.000 0.245 303 N C 0.040 175.638 175.510 0.146 0.000 1.001 303 N CA 1.185 54.248 53.050 0.021 0.000 0.901 303 N CB -1.635 36.853 38.487 0.001 0.000 1.124 303 N HN 0.720 nan 8.380 nan 0.000 0.582 304 V N 0.896 120.887 119.914 0.129 0.000 2.732 304 V HA 0.248 4.366 4.120 -0.004 0.000 0.297 304 V C -0.162 176.000 176.094 0.114 0.000 1.060 304 V CA -0.420 62.010 62.300 0.215 0.000 1.038 304 V CB 0.599 32.516 31.823 0.156 0.000 1.003 304 V HN 0.113 nan 8.190 nan 0.000 0.481 305 Y N 4.610 124.990 120.300 0.134 0.000 2.326 305 Y HA 0.680 5.228 4.550 -0.004 0.000 0.337 305 Y C 0.497 176.430 175.900 0.054 0.000 1.023 305 Y CA 0.130 58.298 58.100 0.113 0.000 1.143 305 Y CB 1.475 40.020 38.460 0.142 0.000 1.183 305 Y HN 0.811 nan 8.280 nan 0.000 0.485 306 A N 2.156 125.070 122.820 0.157 0.000 2.435 306 A HA 0.881 5.199 4.320 -0.004 0.000 0.304 306 A C -1.018 176.527 177.584 -0.065 0.000 1.064 306 A CA -0.764 51.235 52.037 -0.064 0.000 0.727 306 A CB 0.851 19.686 19.000 -0.274 0.000 1.284 306 A HN 0.796 nan 8.150 nan 0.000 0.415 307 A N 0.866 123.501 122.820 -0.308 0.000 2.328 307 A HA 0.702 5.020 4.320 -0.004 0.000 0.284 307 A C 0.573 177.976 177.584 -0.302 0.000 1.160 307 A CA 0.348 52.178 52.037 -0.345 0.000 0.818 307 A CB 0.202 18.841 19.000 -0.603 0.000 1.087 307 A HN 1.822 nan 8.150 nan 0.000 0.504 308 G N 0.564 109.268 108.800 -0.161 0.000 2.788 308 G HA2 0.629 4.587 3.960 -0.004 0.000 0.293 308 G HA3 0.629 4.587 3.960 -0.004 0.000 0.293 308 G C -1.068 173.767 174.900 -0.107 0.000 1.305 308 G CA -0.580 44.467 45.100 -0.089 0.000 1.005 308 G HN 0.754 nan 8.290 nan 0.000 0.496 309 Q N -1.180 118.697 119.800 0.127 0.000 2.315 309 Q HA 0.607 4.944 4.340 -0.004 0.000 0.273 309 Q C -1.053 175.257 176.000 0.517 0.000 1.053 309 Q CA -0.858 55.127 55.803 0.302 0.000 0.817 309 Q CB 2.709 31.509 28.738 0.105 0.000 1.326 309 Q HN 0.782 nan 8.270 nan 0.000 0.423 310 A N 1.968 125.045 122.820 0.428 0.000 2.365 310 A HA 0.751 5.069 4.320 -0.004 0.000 0.318 310 A C -1.613 175.815 177.584 -0.261 0.000 1.091 310 A CA -0.535 51.499 52.037 -0.005 0.000 0.763 310 A CB 1.150 20.062 19.000 -0.148 0.000 1.248 310 A HN 0.551 nan 8.150 nan 0.000 0.442 311 L N 1.909 122.626 121.223 -0.843 0.000 2.307 311 L HA 0.842 5.179 4.340 -0.004 0.000 0.284 311 L C -1.369 174.932 176.870 -0.949 0.000 1.023 311 L CA -0.235 54.038 54.840 -0.945 0.000 0.810 311 L CB 0.649 41.723 42.059 -1.642 0.000 1.231 311 L HN 0.610 nan 8.230 nan 0.000 0.423 312 F N 1.492 121.214 119.950 -0.380 0.000 2.598 312 F HA 0.374 4.899 4.527 -0.004 0.000 0.327 312 F C 0.046 175.726 175.800 -0.200 0.000 1.057 312 F CA -0.756 57.116 58.000 -0.213 0.000 0.957 312 F CB 1.370 40.377 39.000 0.011 0.000 1.278 312 F HN 0.472 nan 8.300 nan 0.000 0.484 313 D N 0.492 120.937 120.400 0.076 0.000 2.389 313 D HA 0.379 5.017 4.640 -0.004 0.000 0.247 313 D C 0.723 177.022 176.300 -0.001 0.000 1.128 313 D CA 0.312 54.302 54.000 -0.015 0.000 0.884 313 D CB 1.571 42.373 40.800 0.004 0.000 1.194 313 D HN 0.592 nan 8.370 nan 0.000 0.441 314 A N 3.610 126.390 122.820 -0.068 0.000 1.930 314 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 314 A C 1.734 179.381 177.584 0.106 0.000 1.175 314 A CA 1.494 53.493 52.037 -0.062 0.000 0.627 314 A CB -0.553 18.311 19.000 -0.228 0.000 0.815 314 A HN 0.790 nan 8.150 nan 0.000 0.443 315 N N -0.843 117.888 118.700 0.051 0.000 2.333 315 N HA -0.002 4.736 4.740 -0.004 0.000 0.178 315 N C -0.135 175.391 175.510 0.026 0.000 1.018 315 N CA 0.952 54.033 53.050 0.053 0.000 0.882 315 N CB 0.228 38.735 38.487 0.034 0.000 0.984 315 N HN 0.350 nan 8.380 nan 0.000 0.434 316 D N -0.442 119.969 120.400 0.019 0.000 2.375 316 D HA 0.214 4.852 4.640 -0.004 0.000 0.259 316 D C -2.248 174.052 176.300 0.001 0.000 1.235 316 D CA -2.418 51.588 54.000 0.010 0.000 0.924 316 D CB 1.272 42.099 40.800 0.045 0.000 1.143 316 D HN -0.120 nan 8.370 nan 0.000 0.529 317 P HA -0.087 nan 4.420 nan 0.000 0.226 317 P C 1.130 178.375 177.300 -0.093 0.000 1.146 317 P CA 1.091 64.010 63.100 -0.303 0.000 0.773 317 P CB 0.095 31.075 31.700 -1.200 0.000 0.772 318 T N -4.559 110.044 114.554 0.081 0.000 3.081 318 T HA 0.036 4.383 4.350 -0.004 0.000 0.250 318 T C 0.925 175.871 174.700 0.410 0.000 1.100 318 T CA -0.262 62.001 62.100 0.271 0.000 1.038 318 T CB -0.374 68.635 68.868 0.234 0.000 0.962 318 T HN -0.014 nan 8.240 nan 0.000 0.516 319 R N 1.000 121.716 120.500 0.361 0.000 2.248 319 R HA 0.349 4.686 4.340 -0.004 0.000 0.337 319 R C -0.909 175.579 176.300 0.314 0.000 1.106 319 R CA -0.876 55.396 56.100 0.287 0.000 0.959 319 R CB -0.358 30.023 30.300 0.136 0.000 1.075 319 R HN 0.357 nan 8.270 nan 0.000 0.480 320 F N 5.775 125.777 119.950 0.086 0.000 2.495 320 F HA 0.126 4.651 4.527 -0.004 0.000 0.365 320 F C 0.527 176.130 175.800 -0.328 0.000 1.090 320 F CA 0.117 57.918 58.000 -0.332 0.000 1.235 320 F CB 0.643 39.491 39.000 -0.254 0.000 1.119 320 F HN 0.509 nan 8.300 nan 0.000 0.562 321 I N 2.210 122.067 120.570 -1.188 0.000 3.132 321 I HA 0.124 4.292 4.170 -0.004 0.000 0.255 321 I C 0.658 176.108 176.117 -1.113 0.000 1.118 321 I CA 0.458 61.235 61.300 -0.872 0.000 1.463 321 I CB 0.369 37.947 38.000 -0.703 0.000 1.356 321 I HN 0.635 nan 8.210 nan 0.000 0.463 322 T N 0.380 113.995 114.554 -1.565 0.000 2.693 322 T HA 0.528 4.875 4.350 -0.004 0.000 0.304 322 T C -1.833 172.374 174.700 -0.823 0.000 1.471 322 T CA -0.760 60.743 62.100 -0.995 0.000 0.993 322 T CB 1.689 70.294 68.868 -0.439 0.000 1.554 322 T HN 0.408 nan 8.240 nan 0.000 0.496 323 R N 1.209 121.591 120.500 -0.197 0.000 2.680 323 R HA 0.666 5.004 4.340 -0.004 0.000 0.269 323 R C -1.085 175.341 176.300 0.211 0.000 1.026 323 R CA -1.120 55.016 56.100 0.060 0.000 0.889 323 R CB 0.763 31.072 30.300 0.014 0.000 1.241 323 R HN 0.506 nan 8.270 nan 0.000 0.463 324 L N 1.701 123.103 121.223 0.298 0.000 2.485 324 L HA 0.041 4.379 4.340 -0.004 0.000 0.275 324 L C 0.388 177.429 176.870 0.285 0.000 1.207 324 L CA 0.047 55.024 54.840 0.227 0.000 0.855 324 L CB 0.403 42.558 42.059 0.161 0.000 1.114 324 L HN 0.733 nan 8.230 nan 0.000 0.485 325 D N 0.349 120.904 120.400 0.259 0.000 2.354 325 D HA 0.041 4.678 4.640 -0.004 0.000 0.209 325 D C 0.199 176.793 176.300 0.489 0.000 1.015 325 D CA 0.771 55.003 54.000 0.387 0.000 0.867 325 D CB 0.502 41.522 40.800 0.365 0.000 0.933 325 D HN 0.443 nan 8.370 nan 0.000 0.520 326 E N 0.748 121.109 120.200 0.268 0.000 2.293 326 E HA 0.305 4.653 4.350 -0.004 0.000 0.270 326 E C -2.562 173.806 176.600 -0.388 0.000 0.879 326 E CA -2.123 54.296 56.400 0.033 0.000 0.756 326 E CB 2.389 32.130 29.700 0.068 0.000 1.208 326 E HN -0.090 nan 8.360 nan 0.000 0.428 327 P HA 0.031 nan 4.420 nan 0.000 0.268 327 P C 0.472 177.499 177.300 -0.456 0.000 1.205 327 P CA -0.044 62.342 63.100 -1.190 0.000 0.771 327 P CB 0.224 31.057 31.700 -1.444 0.000 0.858 328 F N 1.007 120.762 119.950 -0.325 0.000 2.664 328 F HA 0.447 4.972 4.527 -0.004 0.000 0.296 328 F C -0.042 175.750 175.800 -0.013 0.000 1.125 328 F CA -0.317 57.599 58.000 -0.140 0.000 1.444 328 F CB -0.106 38.836 39.000 -0.096 0.000 1.114 328 F HN 0.052 nan 8.300 nan 0.000 0.576 329 F N 3.122 122.444 119.950 -1.046 0.000 2.607 329 F HA 0.519 5.044 4.527 -0.003 0.000 0.322 329 F C -0.577 174.820 175.800 -0.672 0.000 1.176 329 F CA -1.402 56.083 58.000 -0.858 0.000 0.977 329 F CB 1.143 39.400 39.000 -1.238 0.000 1.242 329 F HN 0.066 nan 8.300 nan 0.000 0.465 330 R N 4.688 124.727 120.500 -0.769 0.000 2.817 330 R HA 0.783 5.120 4.340 -0.004 0.000 0.268 330 R C -3.165 172.809 176.300 -0.543 0.000 1.027 330 R CA -2.121 53.667 56.100 -0.520 0.000 0.928 330 R CB 1.308 31.405 30.300 -0.337 0.000 1.228 330 R HN 0.258 nan 8.270 nan 0.000 0.469 334 S N 0.315 115.827 115.700 -0.313 0.000 2.380 334 S HA -0.258 4.210 4.470 -0.004 0.000 0.229 334 S C 2.015 176.536 174.600 -0.131 0.000 1.050 334 S CA 2.483 60.593 58.200 -0.150 0.000 1.100 334 S CB -0.530 62.667 63.200 -0.005 0.000 0.984 334 S HN 0.513 nan 8.310 nan 0.000 0.434 335 F N 1.056 121.018 119.950 0.020 0.000 2.408 335 F HA 0.143 4.668 4.527 -0.003 0.000 0.300 335 F C 1.928 177.755 175.800 0.046 0.000 1.090 335 F CA 1.042 59.056 58.000 0.023 0.000 1.427 335 F CB -0.763 38.250 39.000 0.021 0.000 1.070 335 F HN 0.293 nan 8.300 nan 0.000 0.549 336 E N 1.133 121.175 120.200 -0.262 0.000 2.075 336 E HA -0.021 4.326 4.350 -0.004 0.000 0.190 336 E C 2.468 179.054 176.600 -0.024 0.000 0.969 336 E CA 0.856 57.215 56.400 -0.068 0.000 0.815 336 E CB -0.252 29.339 29.700 -0.181 0.000 0.776 336 E HN 0.481 nan 8.360 nan 0.000 0.457 337 K N 1.020 121.369 120.400 -0.085 0.000 2.209 337 K HA 0.007 4.325 4.320 -0.004 0.000 0.204 337 K C 1.098 177.700 176.600 0.004 0.000 1.048 337 K CA 1.251 57.516 56.287 -0.038 0.000 0.940 337 K CB 0.038 32.499 32.500 -0.066 0.000 0.729 337 K HN 0.063 nan 8.250 nan 0.000 0.451 338 S N -2.585 113.119 115.700 0.007 0.000 2.548 338 S HA 0.598 5.066 4.470 -0.004 0.000 0.278 338 S C -0.079 174.533 174.600 0.019 0.000 1.150 338 S CA -0.080 58.126 58.200 0.010 0.000 0.907 338 S CB 1.175 64.365 63.200 -0.017 0.000 1.108 338 S HN 0.935 nan 8.310 nan 0.000 0.459 339 G N 2.165 110.972 108.800 0.011 0.000 2.899 339 G HA2 0.220 4.177 3.960 -0.004 0.000 0.137 339 G HA3 0.220 4.177 3.960 -0.004 0.000 0.137 339 G C 0.369 175.245 174.900 -0.040 0.000 1.198 339 G CA 0.410 45.506 45.100 -0.007 0.000 1.126 339 G HN 0.643 nan 8.290 nan 0.000 0.589 340 Q N -1.119 118.635 119.800 -0.078 0.000 2.077 340 Q HA -0.143 4.195 4.340 -0.004 0.000 0.206 340 Q C 0.232 176.208 176.000 -0.041 0.000 0.989 340 Q CA 1.316 57.060 55.803 -0.098 0.000 0.853 340 Q CB -0.219 28.397 28.738 -0.204 0.000 0.907 340 Q HN 0.386 nan 8.270 nan 0.000 0.418 341 Y N 1.406 121.621 120.300 -0.143 0.000 2.595 341 Y HA 0.316 4.864 4.550 -0.004 0.000 0.347 341 Y C -0.250 175.623 175.900 -0.045 0.000 1.025 341 Y CA -0.793 57.253 58.100 -0.089 0.000 1.295 341 Y CB 0.640 39.044 38.460 -0.093 0.000 1.147 341 Y HN -0.030 nan 8.280 nan 0.000 0.515 346 V N -0.118 119.911 119.914 0.192 0.000 2.498 346 V HA 0.802 4.920 4.120 -0.004 0.000 0.283 346 V C -0.949 175.284 176.094 0.232 0.000 1.015 346 V CA -0.926 61.503 62.300 0.214 0.000 0.867 346 V CB 0.559 32.377 31.823 -0.009 0.000 1.025 346 V HN 0.940 nan 8.190 nan 0.000 0.441 347 F N 7.312 127.344 119.950 0.137 0.000 2.313 347 F HA 0.677 5.202 4.527 -0.004 0.000 0.369 347 F C 0.466 176.346 175.800 0.133 0.000 1.109 347 F CA -1.244 56.792 58.000 0.060 0.000 1.132 347 F CB 0.910 39.876 39.000 -0.058 0.000 1.291 347 F HN 0.711 nan 8.300 nan 0.000 0.496 348 I N 2.069 122.518 120.570 -0.202 0.000 2.529 348 I HA 0.358 4.525 4.170 -0.004 0.000 0.284 348 I C 0.343 176.358 176.117 -0.170 0.000 1.082 348 I CA 0.182 61.408 61.300 -0.124 0.000 1.406 348 I CB 1.465 39.341 38.000 -0.207 0.000 1.405 348 I HN 0.797 nan 8.210 nan 0.000 0.548 349 E N 3.198 123.406 120.200 0.013 0.000 2.552 349 E HA 0.242 4.590 4.350 -0.004 0.000 0.189 349 E C 0.448 177.111 176.600 0.105 0.000 0.970 349 E CA 0.065 56.495 56.400 0.050 0.000 1.571 349 E CB 0.729 30.511 29.700 0.137 0.000 2.223 349 E HN 0.939 nan 8.360 nan 0.000 1.018 353 Y N 5.496 125.774 120.300 -0.036 0.000 2.477 353 Y HA 0.729 5.276 4.550 -0.004 0.000 0.349 353 Y C -1.034 174.855 175.900 -0.018 0.000 0.977 353 Y CA -1.216 56.564 58.100 -0.533 0.000 1.214 353 Y CB 0.942 38.719 38.460 -1.139 0.000 1.124 353 Y HN 0.586 nan 8.280 nan 0.000 0.521 354 F N 6.111 125.877 119.950 -0.305 0.000 2.557 354 F HA 0.387 4.912 4.527 -0.004 0.000 0.316 354 F C -0.178 175.476 175.800 -0.243 0.000 1.141 354 F CA -1.437 56.419 58.000 -0.240 0.000 0.922 354 F CB 1.105 39.993 39.000 -0.187 0.000 1.194 354 F HN 0.545 nan 8.300 nan 0.000 0.443 355 K N 5.494 125.406 120.400 -0.814 0.000 3.156 355 K HA -0.298 4.020 4.320 -0.004 0.000 0.266 355 K C -0.012 176.331 176.600 -0.428 0.000 0.966 355 K CA 0.954 56.867 56.287 -0.623 0.000 0.719 355 K CB -1.347 30.773 32.500 -0.633 0.000 1.333 355 K HN 0.865 nan 8.250 nan 0.000 0.468 356 N N -1.281 117.020 118.700 -0.666 0.000 2.800 356 N HA -0.164 4.573 4.740 -0.004 0.000 0.250 356 N C -0.710 174.570 175.510 -0.384 0.000 1.078 356 N CA 1.761 54.463 53.050 -0.579 0.000 0.804 356 N CB -0.567 37.781 38.487 -0.231 0.000 1.135 356 N HN 0.585 nan 8.380 nan 0.000 0.565 357 K N -0.958 119.203 120.400 -0.398 0.000 2.482 357 K HA 0.431 4.749 4.320 -0.004 0.000 0.257 357 K C -0.910 175.674 176.600 -0.027 0.000 0.969 357 K CA -0.534 55.654 56.287 -0.165 0.000 0.842 357 K CB 1.301 33.705 32.500 -0.160 0.000 1.359 357 K HN -0.039 nan 8.250 nan 0.000 0.441 358 W N 1.810 123.202 121.300 0.153 0.000 2.314 358 W HA 0.303 4.961 4.660 -0.004 0.000 0.310 358 W C -0.730 175.940 176.519 0.251 0.000 1.075 358 W CA -0.370 57.213 57.345 0.396 0.000 1.253 358 W CB 0.605 30.392 29.460 0.545 0.000 1.238 358 W HN 0.390 nan 8.180 nan 0.000 0.440 359 Y N 4.344 124.966 120.300 0.537 0.000 2.353 359 Y HA 0.377 4.925 4.550 -0.004 0.000 0.340 359 Y C -0.056 175.934 175.900 0.150 0.000 0.972 359 Y CA -0.985 57.279 58.100 0.274 0.000 1.157 359 Y CB 0.667 39.245 38.460 0.197 0.000 1.157 359 Y HN 0.141 nan 8.280 nan 0.000 0.495 360 L N 5.403 126.690 121.223 0.108 0.000 2.272 360 L HA 0.471 4.809 4.340 -0.004 0.000 0.289 360 L C -1.577 175.168 176.870 -0.209 0.000 1.032 360 L CA -0.749 54.052 54.840 -0.064 0.000 0.810 360 L CB 0.002 41.814 42.059 -0.411 0.000 1.205 360 L HN 0.418 nan 8.230 nan 0.000 0.422 361 Y N 5.643 126.048 120.300 0.176 0.000 2.341 361 Y HA 0.603 5.150 4.550 -0.004 0.000 0.337 361 Y C -0.593 175.396 175.900 0.150 0.000 1.014 361 Y CA -0.354 57.806 58.100 0.100 0.000 1.111 361 Y CB 1.301 39.787 38.460 0.044 0.000 1.194 361 Y HN 0.579 nan 8.280 nan 0.000 0.462 362 Y N -0.919 119.479 120.300 0.162 0.000 2.581 362 Y HA 0.816 5.364 4.550 -0.004 0.000 0.337 362 Y C -0.252 175.773 175.900 0.208 0.000 1.108 362 Y CA -2.311 55.880 58.100 0.151 0.000 1.033 362 Y CB 0.765 39.278 38.460 0.089 0.000 1.318 362 Y HN 0.733 nan 8.280 nan 0.000 0.459 363 G N 0.552 109.589 108.800 0.396 0.000 2.403 363 G HA2 0.432 4.390 3.960 -0.004 0.000 0.259 363 G HA3 0.432 4.390 3.960 -0.004 0.000 0.259 363 G C -1.180 173.955 174.900 0.392 0.000 1.244 363 G CA -0.500 44.812 45.100 0.353 0.000 0.849 363 G HN 0.863 nan 8.290 nan 0.000 0.532 364 C N 1.969 121.441 119.300 0.285 0.000 2.264 364 C HA 0.604 5.062 4.460 -0.004 0.000 0.324 364 C C 1.134 176.225 174.990 0.169 0.000 1.267 364 C CA 0.196 59.403 59.018 0.314 0.000 1.618 364 C CB -0.157 27.839 27.740 0.427 0.000 2.278 364 C HN 1.566 nan 8.230 nan 0.000 0.499 365 A N 3.356 126.261 122.820 0.140 0.000 2.704 365 A HA -0.183 4.135 4.320 -0.004 0.000 0.299 365 A C 0.659 178.198 177.584 -0.075 0.000 1.507 365 A CA 1.140 53.226 52.037 0.081 0.000 0.776 365 A CB -1.729 17.320 19.000 0.081 0.000 1.027 365 A HN 1.078 nan 8.150 nan 0.000 0.475 366 D N -2.458 117.812 120.400 -0.217 0.000 2.955 366 D HA -0.194 4.444 4.640 -0.004 0.000 0.226 366 D C 0.942 176.588 176.300 -1.090 0.000 1.178 366 D CA 1.887 55.380 54.000 -0.846 0.000 0.808 366 D CB -1.361 39.016 40.800 -0.705 0.000 1.099 366 D HN 0.836 nan 8.370 nan 0.000 0.421 367 S N -1.888 113.573 115.700 -0.398 0.000 2.727 367 S HA 0.165 4.633 4.470 -0.004 0.000 0.249 367 S C 0.641 175.227 174.600 -0.023 0.000 1.079 367 S CA -0.039 58.037 58.200 -0.207 0.000 0.912 367 S CB 1.506 64.636 63.200 -0.116 0.000 0.861 367 S HN 0.145 nan 8.310 nan 0.000 0.484 368 K N 0.815 121.233 120.400 0.031 0.000 2.433 368 K HA 0.723 5.041 4.320 -0.004 0.000 0.252 368 K C -1.487 175.117 176.600 0.008 0.000 1.015 368 K CA -0.746 55.535 56.287 -0.009 0.000 0.860 368 K CB 2.218 34.679 32.500 -0.065 0.000 1.359 368 K HN -0.136 nan 8.250 nan 0.000 0.452 369 V N 1.010 120.853 119.914 -0.118 0.000 2.459 369 V HA 0.579 4.697 4.120 -0.004 0.000 0.295 369 V C 0.086 176.011 176.094 -0.283 0.000 1.029 369 V CA -0.605 61.594 62.300 -0.168 0.000 0.874 369 V CB 1.500 33.205 31.823 -0.197 0.000 0.985 369 V HN 0.928 nan 8.190 nan 0.000 0.438 370 G N 2.230 110.708 108.800 -0.536 0.000 2.537 370 G HA2 0.691 4.649 3.960 -0.004 0.000 0.308 370 G HA3 0.691 4.649 3.960 -0.004 0.000 0.308 370 G C -1.551 172.971 174.900 -0.631 0.000 1.237 370 G CA -0.701 44.015 45.100 -0.641 0.000 0.968 370 G HN 0.673 nan 8.290 nan 0.000 0.481 371 V N -0.386 119.427 119.914 -0.167 0.000 2.735 371 V HA 0.890 5.007 4.120 -0.004 0.000 0.310 371 V C -0.587 175.642 176.094 0.226 0.000 1.061 371 V CA -0.278 61.990 62.300 -0.053 0.000 0.913 371 V CB 1.716 33.526 31.823 -0.020 0.000 1.005 371 V HN 1.558 nan 8.190 nan 0.000 0.428 372 A N 5.125 128.063 122.820 0.196 0.000 2.455 372 A HA 0.854 5.172 4.320 -0.004 0.000 0.300 372 A C -1.536 176.199 177.584 0.251 0.000 1.040 372 A CA -0.505 51.689 52.037 0.262 0.000 0.697 372 A CB 2.089 21.218 19.000 0.214 0.000 1.265 372 A HN 1.035 nan 8.150 nan 0.000 0.407 373 V N 2.365 122.394 119.914 0.191 0.000 2.495 373 V HA 0.444 4.562 4.120 -0.004 0.000 0.298 373 V C -1.031 175.074 176.094 0.018 0.000 1.031 373 V CA -0.519 61.784 62.300 0.005 0.000 0.871 373 V CB 1.453 33.113 31.823 -0.271 0.000 0.988 373 V HN 0.835 nan 8.190 nan 0.000 0.432 374 Y N 3.691 123.830 120.300 -0.269 0.000 2.328 374 Y HA 0.641 5.188 4.550 -0.004 0.000 0.337 374 Y C -0.577 175.238 175.900 -0.141 0.000 0.966 374 Y CA -1.470 56.353 58.100 -0.463 0.000 1.136 374 Y CB 1.513 39.201 38.460 -1.286 0.000 1.170 374 Y HN 0.691 nan 8.280 nan 0.000 0.470 375 D N 8.676 128.806 120.400 -0.450 0.000 2.441 375 D HA 0.358 4.995 4.640 -0.004 0.000 0.231 375 D C -2.169 173.789 176.300 -0.570 0.000 1.073 375 D CA -2.634 51.106 54.000 -0.433 0.000 0.850 375 D CB 2.098 42.786 40.800 -0.187 0.000 1.062 375 D HN 0.338 nan 8.370 nan 0.000 0.524 376 P HA -0.139 nan 4.420 nan 0.000 0.216 376 P C 0.982 178.209 177.300 -0.122 0.000 1.150 376 P CA 0.881 63.758 63.100 -0.371 0.000 0.837 376 P CB 0.350 31.963 31.700 -0.145 0.000 0.786 377 K N -1.100 119.239 120.400 -0.102 0.000 2.486 377 K HA 0.052 4.370 4.320 -0.004 0.000 0.194 377 K C 1.313 177.889 176.600 -0.039 0.000 1.033 377 K CA 0.292 56.550 56.287 -0.049 0.000 1.004 377 K CB -0.481 31.995 32.500 -0.040 0.000 0.798 377 K HN 0.191 nan 8.250 nan 0.000 0.495 378 R N 0.527 120.997 120.500 -0.050 0.000 2.672 378 R HA 0.160 4.497 4.340 -0.004 0.000 0.228 378 R C -3.206 173.093 176.300 -0.002 0.000 1.501 378 R CA -1.260 54.827 56.100 -0.022 0.000 1.514 378 R CB 0.705 30.990 30.300 -0.025 0.000 1.489 378 R HN 0.091 nan 8.270 nan 0.000 0.747 379 P HA 0.080 nan 4.420 nan 0.000 0.264 379 P C -0.529 176.814 177.300 0.071 0.000 1.193 379 P CA 0.163 63.334 63.100 0.117 0.000 0.763 379 P CB 1.173 32.958 31.700 0.141 0.000 0.810 380 A N 3.766 126.637 122.820 0.085 0.000 2.252 380 A HA 0.381 4.698 4.320 -0.004 0.000 0.305 380 A C 0.107 177.721 177.584 0.050 0.000 1.097 380 A CA -0.654 51.420 52.037 0.062 0.000 0.849 380 A CB 0.365 19.412 19.000 0.078 0.000 1.142 380 A HN 0.452 nan 8.150 nan 0.000 0.499 381 K N 0.370 120.796 120.400 0.042 0.000 2.295 381 K HA 0.418 4.736 4.320 -0.004 0.000 0.270 381 K C 0.439 177.075 176.600 0.061 0.000 1.011 381 K CA 0.150 56.456 56.287 0.031 0.000 0.953 381 K CB 0.810 33.322 32.500 0.020 0.000 0.956 381 K HN 0.758 nan 8.250 nan 0.000 0.477 382 A N 2.198 125.053 122.820 0.057 0.000 2.310 382 A HA 0.067 4.385 4.320 -0.004 0.000 0.260 382 A C -0.355 177.266 177.584 0.061 0.000 1.112 382 A CA -0.473 51.631 52.037 0.112 0.000 0.804 382 A CB 0.172 19.241 19.000 0.114 0.000 1.081 382 A HN 0.695 nan 8.150 nan 0.000 0.499 383 D N 1.484 121.905 120.400 0.035 0.000 2.488 383 D HA 0.247 4.885 4.640 -0.004 0.000 0.238 383 D C -1.986 174.287 176.300 -0.045 0.000 1.138 383 D CA -0.336 53.628 54.000 -0.060 0.000 0.873 383 D CB 0.268 40.950 40.800 -0.197 0.000 1.183 383 D HN 0.265 nan 8.370 nan 0.000 0.458 384 P HA 0.092 nan 4.420 nan 0.000 0.274 384 P C 0.010 177.293 177.300 -0.029 0.000 1.237 384 P CA -0.420 62.661 63.100 -0.031 0.000 0.793 384 P CB 0.792 32.471 31.700 -0.034 0.000 0.977 385 L N 2.059 123.271 121.223 -0.018 0.000 2.452 385 L HA 0.245 4.582 4.340 -0.004 0.000 0.267 385 L C -1.599 175.227 176.870 -0.074 0.000 1.188 385 L CA -1.752 53.079 54.840 -0.015 0.000 0.821 385 L CB -0.599 41.450 42.059 -0.016 0.000 1.102 385 L HN 0.305 nan 8.230 nan 0.000 0.470 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 386 P CB 0.000 31.537 31.700 -0.271 0.000 0.726