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 2cmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWITQEITPY LRKEYTIEAK LLDVRSEHNI LEIFKSKDFG EIAMLNRQLL DATA SEQUENCE FKNFLHIESE LLAHMGGCTK KELKEVLIVD GFDLELAHQL FKYDTHIDFV DATA SEQUENCE QADEKILDSF ISFFPHFHEV KNNKNFTHAK QLLDLDIKKY DLIFCLQEPD DATA SEQUENCE IHRIDGLKRM LKEDGVFISV AKHPLLEHVS MQNALKNMGG VFSVAMPFVA DATA SEQUENCE PLRILSNKGY IYASFKTHPL KDLMTPKIEA LTSVRYYNED IHRAAFALPK DATA SEQUENCE NLQEVFKDNI KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.131 55.300 -0.282 0.000 0.988 1 M CB 0.000 32.361 32.600 -0.398 0.000 1.302 2 W N 1.285 122.565 121.300 -0.032 0.000 3.274 2 W HA 0.737 5.397 4.660 -0.000 0.000 0.327 2 W C -1.603 174.864 176.519 -0.087 0.000 1.172 2 W CA -1.021 56.301 57.345 -0.038 0.000 1.217 2 W CB 0.237 29.689 29.460 -0.013 0.000 1.376 2 W HN -0.235 nan 8.180 nan 0.000 0.507 3 I N 2.823 123.471 120.570 0.130 0.000 2.437 3 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 3 I C -0.188 176.060 176.117 0.219 0.000 0.984 3 I CA -0.648 60.667 61.300 0.024 0.000 1.214 3 I CB 1.912 39.816 38.000 -0.160 0.000 1.365 3 I HN 0.557 nan 8.210 nan 0.000 0.469 4 T N 5.957 120.602 114.554 0.152 0.000 2.864 4 T HA 0.364 4.714 4.350 -0.000 0.000 0.299 4 T C -0.325 174.452 174.700 0.128 0.000 1.011 4 T CA -0.662 61.528 62.100 0.150 0.000 0.975 4 T CB 0.987 69.927 68.868 0.119 0.000 0.962 4 T HN 0.575 nan 8.240 nan 0.000 0.448 5 Q N 2.506 122.408 119.800 0.171 0.000 2.368 5 Q HA 0.546 4.886 4.340 -0.000 0.000 0.263 5 Q C -0.884 175.168 176.000 0.087 0.000 1.009 5 Q CA -0.871 55.015 55.803 0.139 0.000 0.818 5 Q CB 1.395 30.264 28.738 0.218 0.000 1.239 5 Q HN 0.470 nan 8.270 nan 0.000 0.464 6 E N 2.900 123.129 120.200 0.048 0.000 2.289 6 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 6 E C -0.099 176.514 176.600 0.022 0.000 1.032 6 E CA -0.235 56.178 56.400 0.021 0.000 0.854 6 E CB 0.947 30.644 29.700 -0.005 0.000 1.046 6 E HN 0.651 nan 8.360 nan 0.000 0.409 7 I N 1.383 121.965 120.570 0.019 0.000 2.628 7 I HA -0.050 4.120 4.170 -0.000 0.000 0.255 7 I C 1.130 177.258 176.117 0.018 0.000 1.119 7 I CA 0.873 62.187 61.300 0.023 0.000 1.448 7 I CB 0.109 38.123 38.000 0.023 0.000 1.133 7 I HN 0.604 nan 8.210 nan 0.000 0.438 8 T N -4.516 110.044 114.554 0.009 0.000 2.816 8 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 8 T C -2.420 172.228 174.700 -0.087 0.000 1.230 8 T CA -1.502 60.597 62.100 -0.001 0.000 1.007 8 T CB 1.401 70.310 68.868 0.069 0.000 1.289 8 T HN -0.324 nan 8.240 nan 0.000 0.508 9 P HA -0.008 nan 4.420 nan 0.000 0.220 9 P C 0.081 176.974 177.300 -0.679 0.000 1.144 9 P CA 1.204 63.988 63.100 -0.527 0.000 0.800 9 P CB -0.222 30.994 31.700 -0.807 0.000 0.772 10 Y N -2.432 117.870 120.300 0.002 0.000 2.612 10 Y HA 0.426 4.976 4.550 0.000 0.000 0.250 10 Y C 0.422 176.317 175.900 -0.008 0.000 1.175 10 Y CA -0.786 57.312 58.100 -0.003 0.000 1.205 10 Y CB 0.456 38.914 38.460 -0.004 0.000 1.201 10 Y HN -0.176 nan 8.280 nan 0.000 0.532 11 L N 1.099 122.364 121.223 0.071 0.000 2.470 11 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 11 L C -1.194 175.682 176.870 0.009 0.000 0.964 11 L CA -1.247 53.619 54.840 0.043 0.000 0.839 11 L CB 1.412 43.501 42.059 0.050 0.000 1.276 11 L HN 0.062 nan 8.230 nan 0.000 0.403 12 R N 3.592 124.089 120.500 -0.006 0.000 2.837 12 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 12 R C -1.191 175.083 176.300 -0.044 0.000 0.993 12 R CA -1.099 54.993 56.100 -0.013 0.000 0.931 12 R CB 2.228 32.521 30.300 -0.011 0.000 1.206 12 R HN 0.462 nan 8.270 nan 0.000 0.474 13 K N 1.479 121.848 120.400 -0.052 0.000 2.394 13 K HA 0.166 4.486 4.320 -0.000 0.000 0.260 13 K C -1.057 175.407 176.600 -0.227 0.000 0.967 13 K CA -0.476 55.703 56.287 -0.180 0.000 0.855 13 K CB 2.207 34.592 32.500 -0.193 0.000 1.101 13 K HN 0.518 nan 8.250 nan 0.000 0.433 14 E N 3.732 123.776 120.200 -0.261 0.000 2.134 14 E HA 0.168 4.518 4.350 -0.000 0.000 0.278 14 E C -1.312 175.147 176.600 -0.234 0.000 0.959 14 E CA -0.635 55.676 56.400 -0.148 0.000 0.783 14 E CB 0.643 30.279 29.700 -0.106 0.000 1.095 14 E HN 0.380 nan 8.360 nan 0.000 0.399 15 Y N 2.344 122.689 120.300 0.074 0.000 2.328 15 Y HA 0.195 4.745 4.550 -0.000 0.000 0.337 15 Y C 0.631 176.598 175.900 0.110 0.000 1.008 15 Y CA -0.743 57.408 58.100 0.084 0.000 1.129 15 Y CB 1.821 40.332 38.460 0.084 0.000 1.185 15 Y HN 0.418 nan 8.280 nan 0.000 0.476 16 T N 2.719 117.414 114.554 0.235 0.000 2.743 16 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 16 T C -0.466 174.351 174.700 0.195 0.000 0.945 16 T CA -0.620 61.618 62.100 0.229 0.000 1.030 16 T CB -0.153 68.819 68.868 0.174 0.000 0.912 16 T HN 0.477 nan 8.240 nan 0.000 0.483 17 I N 0.283 120.947 120.570 0.157 0.000 2.797 17 I HA 0.619 4.789 4.170 -0.000 0.000 0.307 17 I C 0.699 176.884 176.117 0.114 0.000 1.033 17 I CA -0.818 60.557 61.300 0.126 0.000 1.071 17 I CB 1.650 39.694 38.000 0.074 0.000 1.255 17 I HN 0.422 nan 8.210 nan 0.000 0.445 18 E N 2.740 123.008 120.200 0.113 0.000 2.318 18 E HA 0.427 4.777 4.350 -0.000 0.000 0.193 18 E C 0.361 177.004 176.600 0.071 0.000 0.998 18 E CA 0.786 57.238 56.400 0.086 0.000 0.859 18 E CB 0.331 30.076 29.700 0.075 0.000 0.812 18 E HN 0.816 nan 8.360 nan 0.000 0.492 19 A N 0.538 123.418 122.820 0.100 0.000 2.489 19 A HA 0.390 4.710 4.320 -0.000 0.000 0.293 19 A C -1.475 176.188 177.584 0.130 0.000 1.004 19 A CA -0.800 51.284 52.037 0.078 0.000 0.626 19 A CB 0.860 19.877 19.000 0.029 0.000 1.345 19 A HN -0.028 nan 8.150 nan 0.000 0.447 20 K N 0.328 120.756 120.400 0.047 0.000 2.263 20 K HA 0.647 4.967 4.320 -0.000 0.000 0.272 20 K C 0.691 177.178 176.600 -0.189 0.000 1.033 20 K CA 0.234 56.452 56.287 -0.115 0.000 0.884 20 K CB 1.005 33.437 32.500 -0.112 0.000 1.107 20 K HN 1.285 nan 8.250 nan 0.000 0.460 21 L N 4.445 125.508 121.223 -0.267 0.000 2.298 21 L HA 0.398 4.737 4.340 -0.000 0.000 0.209 21 L C 0.464 177.184 176.870 -0.250 0.000 1.084 21 L CA 0.862 55.577 54.840 -0.208 0.000 0.816 21 L CB -0.608 41.352 42.059 -0.164 0.000 0.967 21 L HN 0.759 nan 8.230 nan 0.000 0.460 22 L N -1.120 119.890 121.223 -0.355 0.000 2.556 22 L HA 0.721 5.061 4.340 -0.000 0.000 0.257 22 L C -2.355 174.283 176.870 -0.387 0.000 0.955 22 L CA -0.677 53.963 54.840 -0.334 0.000 0.850 22 L CB 2.414 44.270 42.059 -0.338 0.000 1.398 22 L HN 0.191 nan 8.230 nan 0.000 0.412 23 D N 3.657 123.877 120.400 -0.299 0.000 2.386 23 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 23 D C -1.792 174.375 176.300 -0.223 0.000 1.336 23 D CA -0.006 53.832 54.000 -0.270 0.000 0.976 23 D CB 2.057 42.728 40.800 -0.214 0.000 1.257 23 D HN 0.295 nan 8.370 nan 0.000 0.570 24 V N 4.057 123.822 119.914 -0.247 0.000 2.495 24 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 24 V C 0.096 176.085 176.094 -0.176 0.000 1.031 24 V CA -0.795 61.382 62.300 -0.205 0.000 0.871 24 V CB 2.136 33.815 31.823 -0.241 0.000 0.988 24 V HN 0.414 nan 8.190 nan 0.000 0.432 25 R N 2.799 123.224 120.500 -0.125 0.000 2.483 25 R HA 0.594 4.934 4.340 -0.000 0.000 0.303 25 R C -0.056 176.201 176.300 -0.071 0.000 0.987 25 R CA -0.108 55.934 56.100 -0.097 0.000 0.881 25 R CB 1.845 32.093 30.300 -0.086 0.000 1.177 25 R HN 0.949 nan 8.270 nan 0.000 0.451 26 S N 1.939 117.608 115.700 -0.052 0.000 2.718 26 S HA 0.360 4.830 4.470 -0.000 0.000 0.292 26 S C 1.292 175.844 174.600 -0.079 0.000 1.125 26 S CA 0.027 58.206 58.200 -0.036 0.000 1.013 26 S CB 1.215 64.432 63.200 0.028 0.000 1.192 26 S HN 0.641 nan 8.310 nan 0.000 0.535 27 E N -0.339 119.766 120.200 -0.159 0.000 2.208 27 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 27 E C 1.640 178.003 176.600 -0.396 0.000 0.988 27 E CA 1.514 57.717 56.400 -0.329 0.000 0.828 27 E CB -1.005 28.391 29.700 -0.507 0.000 0.763 27 E HN 0.782 nan 8.360 nan 0.000 0.478 28 H N -1.334 117.765 119.070 0.049 0.000 2.729 28 H HA 0.294 4.850 4.556 -0.000 0.000 0.263 28 H C -0.086 175.285 175.328 0.072 0.000 0.961 28 H CA 0.360 56.446 56.048 0.063 0.000 1.217 28 H CB 0.700 30.513 29.762 0.085 0.000 1.447 28 H HN 0.353 nan 8.280 nan 0.000 0.496 29 N N 0.374 119.164 118.700 0.149 0.000 2.284 29 N HA 0.407 5.147 4.740 -0.000 0.000 0.289 29 N C -1.346 174.156 175.510 -0.013 0.000 1.179 29 N CA -0.603 52.501 53.050 0.089 0.000 0.774 29 N CB 2.939 41.505 38.487 0.131 0.000 1.548 29 N HN 0.046 nan 8.380 nan 0.000 0.473 30 I N 1.319 121.859 120.570 -0.050 0.000 2.466 30 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 30 I C -1.884 174.137 176.117 -0.160 0.000 1.026 30 I CA -0.907 60.334 61.300 -0.099 0.000 1.078 30 I CB 1.167 39.126 38.000 -0.069 0.000 1.249 30 I HN 0.453 nan 8.210 nan 0.000 0.429 31 L N 7.471 128.549 121.223 -0.241 0.000 2.381 31 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 31 L C -1.401 175.250 176.870 -0.365 0.000 0.997 31 L CA 0.090 54.720 54.840 -0.350 0.000 0.818 31 L CB 2.037 43.766 42.059 -0.550 0.000 1.310 31 L HN 0.656 nan 8.230 nan 0.000 0.416 32 E N 5.538 125.505 120.200 -0.389 0.000 2.290 32 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 32 E C -1.391 174.818 176.600 -0.652 0.000 0.889 32 E CA -0.481 55.617 56.400 -0.503 0.000 0.760 32 E CB 2.518 31.989 29.700 -0.382 0.000 1.206 32 E HN 0.503 nan 8.360 nan 0.000 0.419 33 I N 2.676 122.778 120.570 -0.780 0.000 2.530 33 I HA 0.496 4.666 4.170 -0.000 0.000 0.297 33 I C -0.840 174.815 176.117 -0.770 0.000 1.011 33 I CA -0.805 60.118 61.300 -0.628 0.000 1.107 33 I CB 0.995 38.720 38.000 -0.459 0.000 1.285 33 I HN 0.375 nan 8.210 nan 0.000 0.436 34 F N 3.294 123.177 119.950 -0.111 0.000 2.577 34 F HA 0.474 5.001 4.527 -0.000 0.000 0.318 34 F C 0.110 175.910 175.800 0.000 0.000 1.065 34 F CA -0.905 57.062 58.000 -0.056 0.000 0.929 34 F CB 1.684 40.654 39.000 -0.050 0.000 1.237 34 F HN 0.267 nan 8.300 nan 0.000 0.468 35 K N 1.311 121.824 120.400 0.188 0.000 2.234 35 K HA 0.554 4.874 4.320 -0.000 0.000 0.282 35 K C -0.749 175.948 176.600 0.161 0.000 1.039 35 K CA -0.139 56.229 56.287 0.135 0.000 0.928 35 K CB 1.180 33.728 32.500 0.081 0.000 1.039 35 K HN 0.666 nan 8.250 nan 0.000 0.470 36 S N 2.961 118.754 115.700 0.154 0.000 2.547 36 S HA 0.300 4.770 4.470 -0.000 0.000 0.281 36 S C 0.006 174.686 174.600 0.133 0.000 1.118 36 S CA -0.790 57.507 58.200 0.162 0.000 0.947 36 S CB 1.217 64.544 63.200 0.211 0.000 1.053 36 S HN 0.621 nan 8.310 nan 0.000 0.482 37 K N 2.215 122.688 120.400 0.122 0.000 2.432 37 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 37 K C 0.670 177.332 176.600 0.104 0.000 1.038 37 K CA 0.759 57.104 56.287 0.096 0.000 0.986 37 K CB -0.111 32.438 32.500 0.082 0.000 0.782 37 K HN 0.600 nan 8.250 nan 0.000 0.485 38 D N -1.188 119.297 120.400 0.143 0.000 2.216 38 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 38 D C 1.136 177.537 176.300 0.168 0.000 0.960 38 D CA 0.913 55.006 54.000 0.155 0.000 0.861 38 D CB 0.370 41.285 40.800 0.192 0.000 0.985 38 D HN 0.212 nan 8.370 nan 0.000 0.493 39 F N -0.576 119.496 119.950 0.204 0.000 2.781 39 F HA 0.569 5.096 4.527 -0.000 0.000 0.322 39 F C 1.850 177.734 175.800 0.139 0.000 1.108 39 F CA 0.635 58.760 58.000 0.208 0.000 1.179 39 F CB 0.195 39.437 39.000 0.404 0.000 1.072 39 F HN 0.131 nan 8.300 nan 0.000 0.545 40 G N -0.008 108.860 108.800 0.114 0.000 3.909 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 40 G C -0.064 174.908 174.900 0.120 0.000 1.404 40 G CA 0.418 45.565 45.100 0.078 0.000 0.905 40 G HN 0.859 nan 8.290 nan 0.000 0.589 41 E N -0.440 119.864 120.200 0.175 0.000 2.343 41 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 41 E C -1.180 175.661 176.600 0.402 0.000 0.910 41 E CA -0.695 55.866 56.400 0.268 0.000 0.757 41 E CB 2.436 32.323 29.700 0.312 0.000 1.218 41 E HN 0.331 nan 8.360 nan 0.000 0.435 42 I N 2.002 122.759 120.570 0.312 0.000 2.389 42 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 42 I C -0.484 175.661 176.117 0.047 0.000 0.999 42 I CA -0.613 60.787 61.300 0.168 0.000 1.129 42 I CB 1.667 39.684 38.000 0.029 0.000 1.288 42 I HN 0.490 nan 8.210 nan 0.000 0.444 43 A N 7.370 130.058 122.820 -0.220 0.000 2.305 43 A HA 0.742 5.062 4.320 -0.000 0.000 0.322 43 A C -0.567 176.849 177.584 -0.281 0.000 1.187 43 A CA -0.559 51.182 52.037 -0.492 0.000 0.825 43 A CB 1.207 19.489 19.000 -1.197 0.000 1.164 43 A HN 0.794 nan 8.150 nan 0.000 0.498 44 M N 3.627 123.117 119.600 -0.184 0.000 2.036 44 M HA 0.429 4.909 4.480 -0.000 0.000 0.337 44 M C -1.562 174.661 176.300 -0.128 0.000 1.012 44 M CA -0.799 54.440 55.300 -0.102 0.000 0.962 44 M CB 0.615 33.240 32.600 0.042 0.000 1.423 44 M HN 0.632 nan 8.290 nan 0.000 0.405 45 L N 6.775 127.942 121.223 -0.093 0.000 2.262 45 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 45 L C -0.207 176.654 176.870 -0.014 0.000 1.035 45 L CA 0.411 55.217 54.840 -0.057 0.000 0.820 45 L CB 0.514 42.593 42.059 0.034 0.000 1.204 45 L HN 0.806 nan 8.230 nan 0.000 0.424 46 N N 3.806 122.494 118.700 -0.019 0.000 2.714 46 N HA -0.292 4.448 4.740 -0.000 0.000 0.252 46 N C 0.705 176.219 175.510 0.006 0.000 1.014 46 N CA 1.067 54.123 53.050 0.009 0.000 0.735 46 N CB -0.829 37.686 38.487 0.047 0.000 0.924 46 N HN 0.789 nan 8.380 nan 0.000 0.540 47 R N -1.738 118.757 120.500 -0.008 0.000 3.977 47 R HA -0.245 4.094 4.340 -0.000 0.000 0.428 47 R C -0.601 175.693 176.300 -0.011 0.000 1.079 47 R CA 1.929 58.025 56.100 -0.006 0.000 1.269 47 R CB -1.307 28.995 30.300 0.004 0.000 1.856 47 R HN 0.686 nan 8.270 nan 0.000 0.551 48 Q N 0.323 120.114 119.800 -0.014 0.000 2.230 48 Q HA 0.453 4.793 4.340 -0.000 0.000 0.253 48 Q C -0.343 175.612 176.000 -0.074 0.000 0.919 48 Q CA -0.755 55.037 55.803 -0.018 0.000 0.908 48 Q CB 1.557 30.303 28.738 0.014 0.000 1.245 48 Q HN 0.175 nan 8.270 nan 0.000 0.437 49 L N 3.314 124.461 121.223 -0.127 0.000 2.307 49 L HA 0.481 4.821 4.340 -0.000 0.000 0.282 49 L C -0.550 176.058 176.870 -0.437 0.000 1.051 49 L CA -0.467 54.171 54.840 -0.337 0.000 0.804 49 L CB 0.690 42.464 42.059 -0.476 0.000 1.197 49 L HN 0.376 nan 8.230 nan 0.000 0.431 50 L N 3.337 124.279 121.223 -0.469 0.000 2.365 50 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 50 L C -1.163 175.577 176.870 -0.216 0.000 1.000 50 L CA -0.449 54.279 54.840 -0.185 0.000 0.819 50 L CB 1.939 44.089 42.059 0.151 0.000 1.284 50 L HN 0.370 nan 8.230 nan 0.000 0.418 51 F N 1.985 122.150 119.950 0.358 0.000 2.402 51 F HA 0.340 4.867 4.527 -0.000 0.000 0.355 51 F C 1.118 177.046 175.800 0.213 0.000 1.123 51 F CA -0.774 57.420 58.000 0.322 0.000 1.021 51 F CB 1.535 40.723 39.000 0.313 0.000 1.160 51 F HN 0.455 nan 8.300 nan 0.000 0.451 52 K N 2.381 122.866 120.400 0.143 0.000 2.044 52 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 52 K C 1.705 178.258 176.600 -0.079 0.000 1.049 52 K CA 2.150 58.264 56.287 -0.288 0.000 0.927 52 K CB -0.016 32.249 32.500 -0.390 0.000 0.713 52 K HN 0.721 nan 8.250 nan 0.000 0.443 53 N N -0.391 118.303 118.700 -0.009 0.000 2.449 53 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 53 N C 0.331 175.694 175.510 -0.246 0.000 1.161 53 N CA 0.711 53.675 53.050 -0.144 0.000 0.863 53 N CB -0.037 38.306 38.487 -0.239 0.000 0.980 53 N HN 0.247 nan 8.380 nan 0.000 0.458 54 F N -0.353 119.708 119.950 0.185 0.000 2.798 54 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 54 F C 1.568 177.383 175.800 0.025 0.000 1.098 54 F CA -0.547 57.512 58.000 0.100 0.000 1.172 54 F CB 0.463 39.502 39.000 0.065 0.000 1.072 54 F HN -0.126 nan 8.300 nan 0.000 0.555 55 L N 0.098 121.470 121.223 0.248 0.000 2.261 55 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 55 L C 2.413 179.357 176.870 0.124 0.000 1.114 55 L CA 1.760 56.710 54.840 0.183 0.000 0.777 55 L CB -0.827 41.329 42.059 0.163 0.000 0.910 55 L HN 0.440 nan 8.230 nan 0.000 0.440 56 H N -0.636 118.494 119.070 0.101 0.000 2.462 56 H HA -0.106 4.450 4.556 -0.000 0.000 0.292 56 H C 2.178 177.525 175.328 0.031 0.000 1.049 56 H CA 1.033 57.131 56.048 0.082 0.000 1.334 56 H CB -0.288 29.540 29.762 0.111 0.000 1.404 56 H HN 0.322 nan 8.280 nan 0.000 0.544 57 I N 1.901 122.135 120.570 -0.560 0.000 2.099 57 I HA -0.237 3.933 4.170 -0.000 0.000 0.239 57 I C 2.034 177.899 176.117 -0.420 0.000 1.066 57 I CA 2.381 63.285 61.300 -0.660 0.000 1.324 57 I CB -1.227 36.315 38.000 -0.763 0.000 1.037 57 I HN 0.570 nan 8.210 nan 0.000 0.401 58 E N 2.353 122.421 120.200 -0.221 0.000 2.112 58 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 58 E C 2.154 178.667 176.600 -0.144 0.000 0.979 58 E CA 1.727 58.050 56.400 -0.127 0.000 0.814 58 E CB -0.793 28.904 29.700 -0.005 0.000 0.762 58 E HN 0.678 nan 8.360 nan 0.000 0.460 59 S N 0.640 116.267 115.700 -0.122 0.000 2.368 59 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 59 S C 1.967 176.443 174.600 -0.207 0.000 1.030 59 S CA 1.257 59.354 58.200 -0.173 0.000 0.999 59 S CB -0.432 62.699 63.200 -0.115 0.000 0.844 59 S HN 0.400 nan 8.310 nan 0.000 0.459 60 E N 0.636 120.794 120.200 -0.070 0.000 2.072 60 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 60 E C 2.035 178.603 176.600 -0.054 0.000 0.985 60 E CA 1.028 57.440 56.400 0.019 0.000 0.801 60 E CB -0.297 29.610 29.700 0.345 0.000 0.750 60 E HN 0.414 nan 8.360 nan 0.000 0.452 61 L N 1.159 122.412 121.223 0.050 0.000 1.955 61 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 61 L C 2.117 178.917 176.870 -0.117 0.000 1.072 61 L CA 1.689 56.588 54.840 0.098 0.000 0.755 61 L CB -0.571 41.566 42.059 0.129 0.000 0.888 61 L HN 0.115 nan 8.230 nan 0.000 0.432 62 L N -0.751 120.355 121.223 -0.194 0.000 1.989 62 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 62 L C 2.698 179.498 176.870 -0.117 0.000 1.071 62 L CA 1.382 56.138 54.840 -0.141 0.000 0.749 62 L CB -1.176 40.709 42.059 -0.290 0.000 0.890 62 L HN 0.416 nan 8.230 nan 0.000 0.431 63 A N -0.277 122.312 122.820 -0.384 0.000 1.873 63 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 63 A C 2.058 179.444 177.584 -0.329 0.000 1.193 63 A CA 1.995 53.772 52.037 -0.433 0.000 0.629 63 A CB -0.871 17.690 19.000 -0.731 0.000 0.826 63 A HN 0.515 nan 8.150 nan 0.000 0.447 64 H N -2.044 116.909 119.070 -0.195 0.000 2.551 64 H HA 0.077 4.633 4.556 -0.000 0.000 0.266 64 H C 1.840 177.039 175.328 -0.214 0.000 0.964 64 H CA 1.276 57.141 56.048 -0.305 0.000 1.180 64 H CB -0.313 28.949 29.762 -0.833 0.000 1.408 64 H HN 0.582 nan 8.280 nan 0.000 0.563 65 M N 1.153 120.710 119.600 -0.072 0.000 2.080 65 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 65 M C 2.234 178.681 176.300 0.246 0.000 1.068 65 M CA 2.032 57.408 55.300 0.128 0.000 1.109 65 M CB -0.693 31.840 32.600 -0.112 0.000 1.342 65 M HN 0.147 nan 8.290 nan 0.000 0.405 66 G N -1.338 107.537 108.800 0.124 0.000 2.395 66 G HA2 0.033 3.993 3.960 -0.000 0.000 0.214 66 G HA3 0.033 3.993 3.960 -0.000 0.000 0.214 66 G C 1.514 176.415 174.900 0.001 0.000 1.177 66 G CA 0.462 45.591 45.100 0.048 0.000 0.794 66 G HN 0.641 nan 8.290 nan 0.000 0.532 67 G N 0.029 108.789 108.800 -0.067 0.000 2.432 67 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 67 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 67 G C 1.472 176.337 174.900 -0.058 0.000 1.135 67 G CA 1.264 46.167 45.100 -0.328 0.000 0.767 67 G HN 0.448 nan 8.290 nan 0.000 0.550 68 C N 1.271 120.659 119.300 0.147 0.000 2.613 68 C HA 0.276 4.736 4.460 -0.000 0.000 0.273 68 C C 2.358 177.423 174.990 0.125 0.000 1.304 68 C CA 0.917 60.042 59.018 0.177 0.000 1.702 68 C CB -1.044 26.849 27.740 0.255 0.000 1.792 68 C HN 0.598 nan 8.230 nan 0.000 0.588 69 T N -4.595 110.040 114.554 0.135 0.000 3.004 69 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 69 T C 0.297 175.056 174.700 0.099 0.000 0.986 69 T CA 0.046 62.230 62.100 0.140 0.000 0.902 69 T CB 0.521 69.543 68.868 0.257 0.000 1.118 69 T HN 0.095 nan 8.240 nan 0.000 0.522 70 K N 1.420 121.850 120.400 0.050 0.000 2.156 70 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 70 K C 0.558 177.166 176.600 0.014 0.000 0.955 70 K CA -0.541 55.758 56.287 0.020 0.000 0.855 70 K CB 2.307 34.790 32.500 -0.028 0.000 1.101 70 K HN -0.025 nan 8.250 nan 0.000 0.434 71 K N 0.913 121.327 120.400 0.022 0.000 2.001 71 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 71 K C 0.353 176.968 176.600 0.024 0.000 1.048 71 K CA 1.393 57.697 56.287 0.028 0.000 0.932 71 K CB 0.271 32.789 32.500 0.030 0.000 0.715 71 K HN 0.538 nan 8.250 nan 0.000 0.437 72 E N -0.004 120.204 120.200 0.013 0.000 2.321 72 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 72 E C -1.581 175.017 176.600 -0.004 0.000 0.902 72 E CA -0.343 56.067 56.400 0.016 0.000 0.758 72 E CB 1.279 31.002 29.700 0.038 0.000 1.213 72 E HN -0.023 nan 8.360 nan 0.000 0.426 73 L N 5.198 126.406 121.223 -0.025 0.000 2.259 73 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 73 L C 0.714 177.618 176.870 0.057 0.000 1.051 73 L CA -0.395 54.430 54.840 -0.026 0.000 0.824 73 L CB 0.636 42.614 42.059 -0.135 0.000 1.206 73 L HN 0.458 nan 8.230 nan 0.000 0.429 74 K N 1.154 121.597 120.400 0.071 0.000 2.306 74 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 74 K C 0.083 176.773 176.600 0.149 0.000 1.083 74 K CA 0.541 56.890 56.287 0.103 0.000 0.959 74 K CB 0.766 33.306 32.500 0.067 0.000 0.994 74 K HN 0.379 nan 8.250 nan 0.000 0.492 75 E N 1.345 121.630 120.200 0.140 0.000 2.218 75 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 75 E C -0.938 175.875 176.600 0.355 0.000 0.879 75 E CA -0.568 55.971 56.400 0.232 0.000 0.762 75 E CB 2.474 32.206 29.700 0.054 0.000 1.166 75 E HN -0.255 nan 8.360 nan 0.000 0.415 76 V N 3.134 123.269 119.914 0.369 0.000 2.680 76 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 76 V C -0.664 175.467 176.094 0.061 0.000 1.052 76 V CA -0.971 61.457 62.300 0.214 0.000 0.908 76 V CB 2.191 34.084 31.823 0.117 0.000 1.001 76 V HN 0.486 nan 8.190 nan 0.000 0.431 77 L N 5.482 126.550 121.223 -0.258 0.000 2.362 77 L HA 0.732 5.072 4.340 -0.000 0.000 0.275 77 L C -0.969 175.802 176.870 -0.165 0.000 0.998 77 L CA -0.019 54.524 54.840 -0.494 0.000 0.820 77 L CB 1.549 42.867 42.059 -1.235 0.000 1.270 77 L HN 0.575 nan 8.230 nan 0.000 0.415 78 I N 6.042 126.531 120.570 -0.135 0.000 2.447 78 I HA 0.615 4.785 4.170 -0.000 0.000 0.287 78 I C -0.758 175.147 176.117 -0.353 0.000 1.023 78 I CA -0.884 60.347 61.300 -0.115 0.000 1.083 78 I CB 2.002 40.003 38.000 0.002 0.000 1.245 78 I HN 0.526 nan 8.210 nan 0.000 0.434 79 V N 1.138 120.892 119.914 -0.266 0.000 3.040 79 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 79 V C -0.406 175.533 176.094 -0.259 0.000 1.115 79 V CA -0.651 61.466 62.300 -0.305 0.000 0.998 79 V CB 1.920 33.634 31.823 -0.181 0.000 1.042 79 V HN 0.808 nan 8.190 nan 0.000 0.433 80 D N 0.733 120.963 120.400 -0.283 0.000 2.945 80 D HA -0.066 4.574 4.640 -0.000 0.000 0.225 80 D C 0.272 176.426 176.300 -0.244 0.000 1.158 80 D CA 1.868 55.736 54.000 -0.220 0.000 0.805 80 D CB -1.241 39.496 40.800 -0.104 0.000 1.098 80 D HN 1.562 nan 8.370 nan 0.000 0.426 81 G N -1.969 106.589 108.800 -0.404 0.000 2.749 81 G HA2 0.576 4.536 3.960 -0.000 0.000 0.300 81 G HA3 0.576 4.536 3.960 -0.000 0.000 0.300 81 G C -0.363 174.309 174.900 -0.379 0.000 1.352 81 G CA -0.808 44.118 45.100 -0.291 0.000 0.789 81 G HN 0.012 nan 8.290 nan 0.000 0.509 82 F N -0.081 120.012 119.950 0.238 0.000 2.798 82 F HA 0.237 4.764 4.527 -0.000 0.000 0.328 82 F C 0.429 176.344 175.800 0.192 0.000 1.098 82 F CA -0.450 57.758 58.000 0.347 0.000 1.172 82 F CB 0.952 40.114 39.000 0.269 0.000 1.072 82 F HN 0.319 nan 8.300 nan 0.000 0.555 83 D N 2.278 122.795 120.400 0.194 0.000 2.336 83 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 83 D C 0.754 176.773 176.300 -0.469 0.000 1.213 83 D CA 0.047 53.864 54.000 -0.305 0.000 0.870 83 D CB 1.198 41.856 40.800 -0.237 0.000 1.076 83 D HN 0.299 nan 8.370 nan 0.000 0.483 84 L N 1.134 121.835 121.223 -0.870 0.000 2.554 84 L HA -0.028 4.312 4.340 -0.000 0.000 0.226 84 L C 2.042 178.569 176.870 -0.572 0.000 1.137 84 L CA 0.269 54.661 54.840 -0.746 0.000 0.863 84 L CB -0.160 41.471 42.059 -0.713 0.000 0.985 84 L HN 0.303 nan 8.230 nan 0.000 0.451 85 E N 0.564 120.382 120.200 -0.637 0.000 2.107 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 85 E C 2.210 178.667 176.600 -0.238 0.000 0.982 85 E CA 0.765 56.980 56.400 -0.309 0.000 0.809 85 E CB -0.068 29.474 29.700 -0.263 0.000 0.756 85 E HN 0.434 nan 8.360 nan 0.000 0.459 86 L N 0.674 121.706 121.223 -0.318 0.000 2.012 86 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 86 L C 2.209 178.861 176.870 -0.364 0.000 1.073 86 L CA 1.842 56.462 54.840 -0.367 0.000 0.748 86 L CB -0.429 41.380 42.059 -0.416 0.000 0.891 86 L HN 0.054 nan 8.230 nan 0.000 0.431 87 A N -1.259 121.366 122.820 -0.324 0.000 1.969 87 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 87 A C 2.218 179.621 177.584 -0.301 0.000 1.169 87 A CA 1.501 53.327 52.037 -0.351 0.000 0.635 87 A CB -1.016 17.802 19.000 -0.304 0.000 0.810 87 A HN 0.734 nan 8.150 nan 0.000 0.445 88 H N -0.764 118.142 119.070 -0.274 0.000 2.319 88 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 88 H C 1.870 177.121 175.328 -0.128 0.000 1.092 88 H CA 1.721 57.673 56.048 -0.160 0.000 1.302 88 H CB 0.020 29.634 29.762 -0.246 0.000 1.373 88 H HN 0.408 nan 8.280 nan 0.000 0.497 89 Q N 0.619 120.174 119.800 -0.410 0.000 2.167 89 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 89 Q C 2.807 178.703 176.000 -0.174 0.000 0.970 89 Q CA 0.684 56.272 55.803 -0.358 0.000 0.855 89 Q CB -0.128 28.415 28.738 -0.324 0.000 0.911 89 Q HN 0.544 nan 8.270 nan 0.000 0.438 90 L N -0.710 120.394 121.223 -0.197 0.000 2.093 90 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 90 L C 1.790 178.707 176.870 0.078 0.000 1.085 90 L CA 0.651 55.468 54.840 -0.039 0.000 0.755 90 L CB -0.389 41.536 42.059 -0.224 0.000 0.904 90 L HN 0.084 nan 8.230 nan 0.000 0.435 91 F N 0.566 120.520 119.950 0.007 0.000 2.664 91 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 91 F C 2.131 177.909 175.800 -0.038 0.000 1.164 91 F CA 0.707 58.712 58.000 0.008 0.000 1.472 91 F CB -0.826 38.156 39.000 -0.030 0.000 1.108 91 F HN 0.004 nan 8.300 nan 0.000 0.596 92 K N -0.978 119.444 120.400 0.036 0.000 2.211 92 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 92 K C -0.054 176.449 176.600 -0.163 0.000 1.050 92 K CA 0.795 56.985 56.287 -0.161 0.000 0.945 92 K CB -0.052 32.230 32.500 -0.365 0.000 0.732 92 K HN 0.161 nan 8.250 nan 0.000 0.451 93 Y N 0.448 120.804 120.300 0.093 0.000 2.376 93 Y HA 0.101 4.651 4.550 -0.000 0.000 0.325 93 Y C 0.242 176.226 175.900 0.140 0.000 1.199 93 Y CA -1.432 56.725 58.100 0.095 0.000 1.206 93 Y CB 0.592 39.103 38.460 0.086 0.000 1.229 93 Y HN -0.145 nan 8.280 nan 0.000 0.480 94 D N 1.532 122.097 120.400 0.276 0.000 2.508 94 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 94 D C -0.517 175.928 176.300 0.243 0.000 1.171 94 D CA 0.418 54.553 54.000 0.226 0.000 1.006 94 D CB -0.096 40.796 40.800 0.153 0.000 1.073 94 D HN 0.569 nan 8.370 nan 0.000 0.513 95 T N 1.717 116.457 114.554 0.310 0.000 2.887 95 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 95 T C -1.137 173.787 174.700 0.373 0.000 1.087 95 T CA -0.662 61.602 62.100 0.275 0.000 1.009 95 T CB 0.991 69.972 68.868 0.188 0.000 1.203 95 T HN 0.383 nan 8.240 nan 0.000 0.518 96 H N 0.901 120.116 119.070 0.242 0.000 2.483 96 H HA 0.730 5.286 4.556 -0.000 0.000 0.338 96 H C -0.643 174.827 175.328 0.235 0.000 1.152 96 H CA -0.518 55.701 56.048 0.285 0.000 1.264 96 H CB 0.622 30.503 29.762 0.198 0.000 1.510 96 H HN 0.438 nan 8.280 nan 0.000 0.530 97 I N 3.603 123.956 120.570 -0.362 0.000 2.499 97 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 97 I C -0.994 175.009 176.117 -0.191 0.000 1.048 97 I CA -0.850 60.364 61.300 -0.145 0.000 1.062 97 I CB 1.900 39.797 38.000 -0.171 0.000 1.238 97 I HN 0.554 nan 8.210 nan 0.000 0.426 98 D N 6.556 126.974 120.400 0.029 0.000 2.427 98 D HA 0.271 4.911 4.640 -0.000 0.000 0.226 98 D C -0.991 175.285 176.300 -0.041 0.000 1.076 98 D CA -0.006 54.012 54.000 0.031 0.000 0.849 98 D CB 1.613 42.528 40.800 0.191 0.000 1.052 98 D HN 0.210 nan 8.370 nan 0.000 0.515 99 F N 3.224 122.973 119.950 -0.334 0.000 2.388 99 F HA 0.319 4.846 4.527 -0.000 0.000 0.358 99 F C -0.404 175.324 175.800 -0.120 0.000 1.122 99 F CA -0.885 56.969 58.000 -0.244 0.000 1.056 99 F CB 1.101 39.910 39.000 -0.318 0.000 1.155 99 F HN 0.047 nan 8.300 nan 0.000 0.461 100 V N 6.312 126.023 119.914 -0.337 0.000 2.459 100 V HA 0.747 4.867 4.120 -0.000 0.000 0.295 100 V C -1.444 174.478 176.094 -0.286 0.000 1.029 100 V CA -0.131 62.078 62.300 -0.150 0.000 0.874 100 V CB 1.499 33.251 31.823 -0.117 0.000 0.985 100 V HN 0.869 nan 8.190 nan 0.000 0.438 101 Q N 5.221 125.017 119.800 -0.006 0.000 2.443 101 Q HA 0.623 4.963 4.340 -0.000 0.000 0.241 101 Q C -0.301 175.815 176.000 0.194 0.000 0.880 101 Q CA 0.326 56.099 55.803 -0.049 0.000 0.974 101 Q CB 1.451 30.097 28.738 -0.153 0.000 1.482 101 Q HN 1.111 nan 8.270 nan 0.000 0.448 102 A N 3.125 126.000 122.820 0.092 0.000 2.123 102 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 102 A C 0.567 178.273 177.584 0.202 0.000 1.152 102 A CA 0.728 52.843 52.037 0.130 0.000 0.728 102 A CB 0.116 19.154 19.000 0.064 0.000 0.814 102 A HN 0.635 nan 8.150 nan 0.000 0.464 103 D N 0.703 121.257 120.400 0.256 0.000 2.558 103 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 103 D C 0.740 177.305 176.300 0.441 0.000 1.143 103 D CA 0.010 54.226 54.000 0.360 0.000 1.010 103 D CB 0.132 41.230 40.800 0.495 0.000 1.068 103 D HN 0.498 nan 8.370 nan 0.000 0.511 104 E N 1.680 122.090 120.200 0.350 0.000 2.150 104 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 104 E C 1.688 178.467 176.600 0.298 0.000 0.985 104 E CA 0.533 57.159 56.400 0.377 0.000 0.814 104 E CB 0.362 30.242 29.700 0.300 0.000 0.752 104 E HN 0.366 nan 8.360 nan 0.000 0.466 105 K N 0.992 121.519 120.400 0.212 0.000 1.987 105 K HA -0.231 4.089 4.320 -0.000 0.000 0.216 105 K C 2.027 178.675 176.600 0.079 0.000 1.051 105 K CA 1.574 57.932 56.287 0.119 0.000 0.942 105 K CB -0.122 32.423 32.500 0.076 0.000 0.722 105 K HN -0.029 nan 8.250 nan 0.000 0.444 106 I N 1.187 121.806 120.570 0.082 0.000 2.226 106 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 106 I C 2.175 178.293 176.117 0.001 0.000 1.100 106 I CA 0.701 61.937 61.300 -0.106 0.000 1.374 106 I CB -0.498 37.341 38.000 -0.268 0.000 1.057 106 I HN 0.280 nan 8.210 nan 0.000 0.413 107 L N 0.489 121.955 121.223 0.405 0.000 2.012 107 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 107 L C 1.763 178.997 176.870 0.606 0.000 1.073 107 L CA 2.065 57.332 54.840 0.711 0.000 0.748 107 L CB -0.880 41.625 42.059 0.744 0.000 0.891 107 L HN 0.207 nan 8.230 nan 0.000 0.431 108 D N -1.127 119.520 120.400 0.411 0.000 2.348 108 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 108 D C 2.056 178.357 176.300 0.001 0.000 0.970 108 D CA 0.841 55.037 54.000 0.327 0.000 0.889 108 D CB 0.076 41.046 40.800 0.283 0.000 0.912 108 D HN 0.312 nan 8.370 nan 0.000 0.524 109 S N -0.332 115.311 115.700 -0.096 0.000 2.603 109 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 109 S C 0.843 175.132 174.600 -0.517 0.000 0.972 109 S CA 0.036 58.035 58.200 -0.334 0.000 0.935 109 S CB -0.130 62.808 63.200 -0.437 0.000 0.769 109 S HN 0.214 nan 8.310 nan 0.000 0.536 110 F N 0.395 120.156 119.950 -0.316 0.000 2.664 110 F HA 0.406 4.933 4.527 -0.000 0.000 0.303 110 F C 1.484 176.901 175.800 -0.639 0.000 1.092 110 F CA -0.831 56.912 58.000 -0.428 0.000 1.305 110 F CB -0.358 38.415 39.000 -0.378 0.000 1.054 110 F HN 0.150 nan 8.300 nan 0.000 0.565 111 I N -0.575 119.449 120.570 -0.910 0.000 2.229 111 I HA -0.426 3.743 4.170 -0.000 0.000 0.250 111 I C 1.831 177.533 176.117 -0.692 0.000 1.096 111 I CA 1.731 62.136 61.300 -1.492 0.000 1.358 111 I CB 0.091 37.551 38.000 -0.899 0.000 1.047 111 I HN 0.023 nan 8.210 nan 0.000 0.422 112 S N -0.624 114.870 115.700 -0.343 0.000 2.502 112 S HA 0.055 4.525 4.470 -0.000 0.000 0.215 112 S C 1.335 175.904 174.600 -0.052 0.000 1.009 112 S CA -0.087 58.017 58.200 -0.159 0.000 0.908 112 S CB -0.026 63.103 63.200 -0.118 0.000 0.801 112 S HN 0.499 nan 8.310 nan 0.000 0.505 113 F N 1.981 121.810 119.950 -0.201 0.000 2.149 113 F HA 0.301 4.828 4.527 -0.000 0.000 0.294 113 F C 0.178 175.954 175.800 -0.040 0.000 1.095 113 F CA 0.404 58.314 58.000 -0.150 0.000 1.276 113 F CB -0.046 38.837 39.000 -0.196 0.000 1.023 113 F HN 0.050 nan 8.300 nan 0.000 0.480 114 F N 3.018 123.050 119.950 0.136 0.000 2.439 114 F HA 0.190 4.717 4.527 -0.000 0.000 0.356 114 F C -1.195 174.563 175.800 -0.069 0.000 1.161 114 F CA -2.070 55.941 58.000 0.018 0.000 1.151 114 F CB 0.217 39.317 39.000 0.167 0.000 1.222 114 F HN -0.040 nan 8.300 nan 0.000 0.558 115 P HA -0.226 nan 4.420 nan 0.000 0.220 115 P C 0.503 177.552 177.300 -0.419 0.000 1.144 115 P CA 1.705 64.643 63.100 -0.271 0.000 0.800 115 P CB 0.102 31.556 31.700 -0.410 0.000 0.772 116 H N -2.889 116.116 119.070 -0.108 0.000 2.469 116 H HA 0.177 4.733 4.556 -0.000 0.000 0.286 116 H C 1.321 176.570 175.328 -0.131 0.000 1.106 116 H CA -0.680 55.219 56.048 -0.249 0.000 1.055 116 H CB -0.437 28.873 29.762 -0.754 0.000 1.618 116 H HN 0.082 nan 8.280 nan 0.000 0.559 117 F N 1.909 121.815 119.950 -0.074 0.000 2.011 117 F HA -0.299 4.228 4.527 -0.000 0.000 0.296 117 F C 2.161 177.890 175.800 -0.118 0.000 1.144 117 F CA 2.031 59.974 58.000 -0.095 0.000 1.185 117 F CB -0.221 38.696 39.000 -0.138 0.000 0.961 117 F HN 0.224 nan 8.300 nan 0.000 0.485 118 H N -0.995 118.193 119.070 0.198 0.000 2.387 118 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 118 H C 2.189 177.465 175.328 -0.087 0.000 1.099 118 H CA 1.485 57.568 56.048 0.059 0.000 1.315 118 H CB -0.258 29.599 29.762 0.158 0.000 1.380 118 H HN 0.467 nan 8.280 nan 0.000 0.513 119 E N 0.451 120.678 120.200 0.045 0.000 2.110 119 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 119 E C 2.064 178.582 176.600 -0.137 0.000 0.988 119 E CA 1.120 57.504 56.400 -0.027 0.000 0.804 119 E CB 0.139 29.843 29.700 0.007 0.000 0.745 119 E HN 0.222 nan 8.360 nan 0.000 0.458 120 V N 0.949 120.719 119.914 -0.240 0.000 2.323 120 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 120 V C 2.193 177.894 176.094 -0.655 0.000 1.041 120 V CA 1.737 63.782 62.300 -0.426 0.000 1.025 120 V CB -0.297 31.174 31.823 -0.585 0.000 0.656 120 V HN 0.196 nan 8.190 nan 0.000 0.451 121 K N 0.158 120.207 120.400 -0.585 0.000 2.211 121 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 121 K C 1.540 178.113 176.600 -0.046 0.000 1.050 121 K CA 0.950 57.032 56.287 -0.342 0.000 0.945 121 K CB -0.123 32.170 32.500 -0.344 0.000 0.732 121 K HN 0.410 nan 8.250 nan 0.000 0.451 122 N N 1.019 119.679 118.700 -0.066 0.000 2.336 122 N HA -0.069 4.671 4.740 -0.000 0.000 0.189 122 N C 0.110 175.601 175.510 -0.032 0.000 1.113 122 N CA 0.136 53.183 53.050 -0.005 0.000 0.858 122 N CB -0.012 38.474 38.487 -0.002 0.000 0.970 122 N HN 0.156 nan 8.380 nan 0.000 0.471 123 N N 2.025 120.665 118.700 -0.099 0.000 2.468 123 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 123 N C 0.794 176.277 175.510 -0.044 0.000 1.199 123 N CA 0.279 53.212 53.050 -0.196 0.000 0.928 123 N CB 0.823 38.983 38.487 -0.544 0.000 1.059 123 N HN 0.052 nan 8.380 nan 0.000 0.467 124 K N 2.288 122.660 120.400 -0.047 0.000 2.280 124 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 124 K C 0.365 177.038 176.600 0.123 0.000 1.047 124 K CA 0.865 57.180 56.287 0.047 0.000 0.942 124 K CB 0.200 32.719 32.500 0.033 0.000 0.739 124 K HN 0.510 nan 8.250 nan 0.000 0.457 125 N N 0.151 118.893 118.700 0.071 0.000 2.268 125 N HA 0.009 4.748 4.740 -0.000 0.000 0.204 125 N C -0.796 174.794 175.510 0.134 0.000 1.124 125 N CA 0.098 53.280 53.050 0.220 0.000 0.838 125 N CB 0.238 38.888 38.487 0.271 0.000 0.994 125 N HN 0.059 nan 8.380 nan 0.000 0.489 126 F N 1.221 121.215 119.950 0.074 0.000 2.411 126 F HA 0.302 4.829 4.527 -0.000 0.000 0.352 126 F C -0.331 175.531 175.800 0.102 0.000 1.123 126 F CA -0.451 57.631 58.000 0.137 0.000 1.044 126 F CB 1.155 40.305 39.000 0.249 0.000 1.135 126 F HN -0.293 nan 8.300 nan 0.000 0.461 127 T N 5.463 119.808 114.554 -0.348 0.000 2.874 127 T HA 0.119 4.469 4.350 -0.000 0.000 0.321 127 T C -0.673 173.848 174.700 -0.300 0.000 1.075 127 T CA -0.246 61.774 62.100 -0.134 0.000 0.966 127 T CB -0.260 68.705 68.868 0.161 0.000 1.001 127 T HN 0.640 nan 8.240 nan 0.000 0.476 128 H N 2.745 121.587 119.070 -0.380 0.000 2.878 128 H HA 0.550 5.106 4.556 -0.000 0.000 0.290 128 H C -0.213 175.098 175.328 -0.028 0.000 1.065 128 H CA -0.689 55.245 56.048 -0.191 0.000 1.477 128 H CB 0.333 30.127 29.762 0.054 0.000 1.484 128 H HN 0.712 nan 8.280 nan 0.000 0.504 129 A N 4.740 127.688 122.820 0.213 0.000 2.356 129 A HA 0.264 4.584 4.320 -0.000 0.000 0.323 129 A C 0.418 178.025 177.584 0.038 0.000 1.119 129 A CA -0.867 51.189 52.037 0.032 0.000 0.790 129 A CB 1.567 20.586 19.000 0.032 0.000 1.273 129 A HN 0.912 nan 8.150 nan 0.000 0.452 130 K N -0.155 120.222 120.400 -0.039 0.000 2.211 130 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 130 K C -0.111 176.490 176.600 0.001 0.000 1.052 130 K CA 0.816 57.100 56.287 -0.005 0.000 0.973 130 K CB 0.132 32.617 32.500 -0.026 0.000 0.766 130 K HN 0.670 nan 8.250 nan 0.000 0.466 131 Q N 0.054 119.849 119.800 -0.009 0.000 2.389 131 Q HA 0.220 4.560 4.340 -0.000 0.000 0.277 131 Q C 0.774 176.767 176.000 -0.013 0.000 1.082 131 Q CA -0.332 55.461 55.803 -0.015 0.000 0.810 131 Q CB 1.963 30.694 28.738 -0.011 0.000 1.374 131 Q HN 0.014 nan 8.270 nan 0.000 0.422 132 L N 0.755 121.966 121.223 -0.020 0.000 2.013 132 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 132 L C 1.858 178.736 176.870 0.013 0.000 1.073 132 L CA 1.119 55.954 54.840 -0.009 0.000 0.753 132 L CB -0.210 41.838 42.059 -0.017 0.000 0.890 132 L HN 0.500 nan 8.230 nan 0.000 0.432 133 L N -0.191 121.036 121.223 0.006 0.000 2.447 133 L HA -0.217 4.123 4.340 -0.000 0.000 0.225 133 L C 1.643 178.520 176.870 0.012 0.000 1.148 133 L CA 1.566 56.412 54.840 0.010 0.000 0.808 133 L CB -0.716 41.345 42.059 0.003 0.000 0.928 133 L HN 0.231 nan 8.230 nan 0.000 0.448 134 D N -1.141 119.265 120.400 0.011 0.000 2.347 134 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 134 D C 0.702 177.015 176.300 0.023 0.000 0.976 134 D CA 0.400 54.407 54.000 0.011 0.000 0.884 134 D CB 0.065 40.867 40.800 0.004 0.000 0.915 134 D HN 0.174 nan 8.370 nan 0.000 0.526 135 L N 0.920 122.166 121.223 0.038 0.000 2.454 135 L HA 0.195 4.535 4.340 -0.000 0.000 0.256 135 L C 0.786 177.679 176.870 0.038 0.000 1.136 135 L CA -0.386 54.489 54.840 0.058 0.000 0.804 135 L CB 0.381 42.507 42.059 0.111 0.000 1.181 135 L HN -0.246 nan 8.230 nan 0.000 0.469 136 D N -0.092 120.324 120.400 0.025 0.000 2.360 136 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 136 D C -0.245 176.044 176.300 -0.018 0.000 1.184 136 D CA 0.007 54.001 54.000 -0.011 0.000 0.930 136 D CB 0.490 41.264 40.800 -0.045 0.000 1.161 136 D HN 0.110 nan 8.370 nan 0.000 0.447 137 I N 1.208 121.756 120.570 -0.037 0.000 2.352 137 I HA 0.180 4.349 4.170 -0.000 0.000 0.290 137 I C 0.591 176.649 176.117 -0.097 0.000 1.036 137 I CA 0.318 61.591 61.300 -0.045 0.000 1.336 137 I CB -0.058 37.921 38.000 -0.036 0.000 1.407 137 I HN 0.284 nan 8.210 nan 0.000 0.497 138 K N 5.260 125.573 120.400 -0.146 0.000 2.642 138 K HA 0.500 4.820 4.320 -0.000 0.000 0.290 138 K C -1.667 174.738 176.600 -0.324 0.000 1.006 138 K CA -1.263 54.872 56.287 -0.254 0.000 0.869 138 K CB 1.446 33.730 32.500 -0.359 0.000 1.499 138 K HN 0.373 nan 8.250 nan 0.000 0.403 139 K N 1.114 121.346 120.400 -0.281 0.000 2.185 139 K HA 0.346 4.666 4.320 -0.000 0.000 0.269 139 K C -1.329 175.115 176.600 -0.259 0.000 0.987 139 K CA -0.734 55.452 56.287 -0.169 0.000 0.865 139 K CB 0.658 33.119 32.500 -0.065 0.000 1.090 139 K HN 0.440 nan 8.250 nan 0.000 0.450 140 Y N 1.416 121.726 120.300 0.016 0.000 2.361 140 Y HA 0.085 4.635 4.550 -0.000 0.000 0.332 140 Y C 1.038 176.941 175.900 0.005 0.000 1.101 140 Y CA -0.446 57.662 58.100 0.013 0.000 1.137 140 Y CB 1.382 39.844 38.460 0.004 0.000 1.207 140 Y HN 0.709 nan 8.280 nan 0.000 0.463 141 D N 1.196 121.689 120.400 0.155 0.000 2.149 141 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 141 D C -0.203 176.109 176.300 0.020 0.000 0.972 141 D CA 1.488 55.530 54.000 0.070 0.000 0.835 141 D CB 0.395 41.220 40.800 0.042 0.000 0.966 141 D HN 0.250 nan 8.370 nan 0.000 0.476 142 L N 0.120 121.351 121.223 0.014 0.000 2.472 142 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 142 L C -1.705 175.056 176.870 -0.183 0.000 0.963 142 L CA -0.570 54.177 54.840 -0.156 0.000 0.829 142 L CB 2.427 44.346 42.059 -0.233 0.000 1.348 142 L HN -0.230 nan 8.230 nan 0.000 0.408 143 I N 3.638 124.033 120.570 -0.293 0.000 2.608 143 I HA 0.488 4.657 4.170 -0.000 0.000 0.295 143 I C -1.401 174.515 176.117 -0.335 0.000 1.049 143 I CA -0.440 60.746 61.300 -0.189 0.000 1.063 143 I CB 2.120 40.111 38.000 -0.015 0.000 1.248 143 I HN 0.428 nan 8.210 nan 0.000 0.424 144 F N 4.052 123.997 119.950 -0.008 0.000 2.518 144 F HA 0.396 4.923 4.527 -0.000 0.000 0.323 144 F C -0.227 175.554 175.800 -0.032 0.000 1.129 144 F CA -0.663 57.293 58.000 -0.074 0.000 0.920 144 F CB 1.730 40.668 39.000 -0.104 0.000 1.160 144 F HN 0.305 nan 8.300 nan 0.000 0.440 145 C N 6.183 125.555 119.300 0.120 0.000 2.271 145 C HA 0.463 4.923 4.460 -0.000 0.000 0.323 145 C C 1.318 176.332 174.990 0.040 0.000 1.245 145 C CA -0.604 58.472 59.018 0.097 0.000 1.548 145 C CB -0.782 27.067 27.740 0.182 0.000 2.214 145 C HN 0.938 nan 8.230 nan 0.000 0.477 146 L N 3.676 124.908 121.223 0.014 0.000 2.551 146 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 146 L C 1.059 177.948 176.870 0.031 0.000 1.153 146 L CA 0.978 55.832 54.840 0.023 0.000 0.851 146 L CB -0.504 41.552 42.059 -0.006 0.000 0.959 146 L HN 0.715 nan 8.230 nan 0.000 0.451 147 Q N -0.106 119.702 119.800 0.014 0.000 2.421 147 Q HA 0.228 4.568 4.340 -0.000 0.000 0.280 147 Q C -0.662 175.343 176.000 0.008 0.000 1.085 147 Q CA -0.672 55.140 55.803 0.015 0.000 0.807 147 Q CB 2.258 31.006 28.738 0.018 0.000 1.405 147 Q HN 0.174 nan 8.270 nan 0.000 0.419 148 E N 2.392 122.591 120.200 -0.003 0.000 2.415 148 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 148 E C -2.138 174.476 176.600 0.024 0.000 1.016 148 E CA -1.302 55.095 56.400 -0.004 0.000 0.924 148 E CB -0.126 29.560 29.700 -0.023 0.000 0.961 148 E HN 0.172 nan 8.360 nan 0.000 0.459 149 P HA 0.061 nan 4.420 nan 0.000 0.285 149 P C -0.813 176.528 177.300 0.070 0.000 1.259 149 P CA -0.428 62.718 63.100 0.076 0.000 0.794 149 P CB 0.902 32.688 31.700 0.142 0.000 0.940 150 D N 2.023 122.463 120.400 0.066 0.000 2.372 150 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 150 D C 1.504 177.856 176.300 0.086 0.000 1.297 150 D CA -0.676 53.371 54.000 0.078 0.000 0.958 150 D CB 0.372 41.230 40.800 0.096 0.000 1.114 150 D HN 0.128 nan 8.370 nan 0.000 0.496 151 I N 0.096 120.714 120.570 0.080 0.000 2.264 151 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 151 I C 1.338 177.422 176.117 -0.055 0.000 1.111 151 I CA 1.855 63.151 61.300 -0.008 0.000 1.382 151 I CB -0.713 37.238 38.000 -0.081 0.000 1.060 151 I HN 0.400 nan 8.210 nan 0.000 0.418 152 H N 0.159 119.224 119.070 -0.008 0.000 2.389 152 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 152 H C 2.220 177.534 175.328 -0.024 0.000 1.081 152 H CA 1.754 57.791 56.048 -0.018 0.000 1.345 152 H CB -0.260 29.492 29.762 -0.016 0.000 1.393 152 H HN 0.228 nan 8.280 nan 0.000 0.520 153 R N 1.146 121.709 120.500 0.106 0.000 2.096 153 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 153 R C 1.924 178.220 176.300 -0.006 0.000 1.127 153 R CA 1.163 57.288 56.100 0.041 0.000 0.968 153 R CB -0.806 29.521 30.300 0.045 0.000 0.861 153 R HN 0.354 nan 8.270 nan 0.000 0.440 154 I N 0.419 120.995 120.570 0.010 0.000 2.151 154 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 154 I C 1.721 177.767 176.117 -0.119 0.000 1.080 154 I CA 2.074 63.359 61.300 -0.026 0.000 1.339 154 I CB -0.397 37.629 38.000 0.043 0.000 1.039 154 I HN 0.276 nan 8.210 nan 0.000 0.409 155 D N 0.398 120.738 120.400 -0.100 0.000 2.178 155 D HA -0.106 4.533 4.640 -0.000 0.000 0.202 155 D C 2.149 178.396 176.300 -0.089 0.000 0.974 155 D CA 1.298 55.229 54.000 -0.115 0.000 0.841 155 D CB -0.123 40.615 40.800 -0.103 0.000 0.953 155 D HN 0.334 nan 8.370 nan 0.000 0.478 156 G N 0.008 108.770 108.800 -0.064 0.000 2.404 156 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 156 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 156 G C 1.569 176.423 174.900 -0.077 0.000 1.174 156 G CA 0.354 45.425 45.100 -0.049 0.000 0.780 156 G HN 0.256 nan 8.290 nan 0.000 0.537 157 L N 0.129 121.267 121.223 -0.142 0.000 2.109 157 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 157 L C 2.756 179.499 176.870 -0.213 0.000 1.086 157 L CA 1.066 55.774 54.840 -0.220 0.000 0.760 157 L CB -0.316 41.495 42.059 -0.413 0.000 0.910 157 L HN 0.186 nan 8.230 nan 0.000 0.437 158 K N 1.073 121.345 120.400 -0.214 0.000 2.089 158 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 158 K C 2.000 178.630 176.600 0.051 0.000 1.048 158 K CA 1.644 57.864 56.287 -0.111 0.000 0.926 158 K CB -0.008 32.359 32.500 -0.222 0.000 0.714 158 K HN 0.316 nan 8.250 nan 0.000 0.448 159 R N -0.328 120.177 120.500 0.007 0.000 2.323 159 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 159 R C 1.681 178.012 176.300 0.051 0.000 0.988 159 R CA 0.533 56.653 56.100 0.033 0.000 1.041 159 R CB 0.020 30.317 30.300 -0.005 0.000 0.926 159 R HN 0.307 nan 8.270 nan 0.000 0.476 160 M N 0.075 119.715 119.600 0.068 0.000 2.371 160 M HA 0.134 4.614 4.480 -0.000 0.000 0.246 160 M C -0.090 176.322 176.300 0.186 0.000 1.103 160 M CA -0.136 55.242 55.300 0.129 0.000 1.010 160 M CB 0.451 33.158 32.600 0.178 0.000 1.457 160 M HN 0.010 nan 8.290 nan 0.000 0.486 161 L N 1.692 123.016 121.223 0.169 0.000 2.312 161 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 161 L C 0.040 177.049 176.870 0.233 0.000 1.070 161 L CA -0.105 54.863 54.840 0.213 0.000 0.805 161 L CB 0.718 42.909 42.059 0.219 0.000 1.174 161 L HN 0.005 nan 8.230 nan 0.000 0.434 162 K N 3.208 123.714 120.400 0.176 0.000 2.355 162 K HA 0.016 4.336 4.320 -0.000 0.000 0.270 162 K C 1.091 177.809 176.600 0.198 0.000 1.003 162 K CA 0.388 56.750 56.287 0.126 0.000 0.957 162 K CB 0.638 33.186 32.500 0.080 0.000 0.939 162 K HN 0.758 nan 8.250 nan 0.000 0.482 163 E N 1.533 121.783 120.200 0.083 0.000 2.136 163 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 163 E C 0.464 177.202 176.600 0.230 0.000 1.019 163 E CA 2.076 58.498 56.400 0.037 0.000 0.819 163 E CB -0.177 29.495 29.700 -0.047 0.000 0.739 163 E HN 0.651 nan 8.360 nan 0.000 0.458 164 D N 0.734 121.235 120.400 0.168 0.000 2.427 164 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 164 D C 0.525 176.910 176.300 0.142 0.000 1.157 164 D CA 0.032 54.129 54.000 0.162 0.000 0.828 164 D CB -0.007 40.851 40.800 0.098 0.000 0.974 164 D HN 0.241 nan 8.370 nan 0.000 0.498 165 G N -0.352 108.557 108.800 0.182 0.000 2.537 165 G HA2 0.472 4.432 3.960 -0.000 0.000 0.273 165 G HA3 0.472 4.432 3.960 -0.000 0.000 0.273 165 G C -0.563 174.324 174.900 -0.021 0.000 1.189 165 G CA -0.466 44.687 45.100 0.088 0.000 0.881 165 G HN 0.118 nan 8.290 nan 0.000 0.535 166 V N 0.608 120.436 119.914 -0.143 0.000 2.680 166 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 166 V C -1.209 174.662 176.094 -0.372 0.000 1.052 166 V CA -0.636 61.452 62.300 -0.353 0.000 0.908 166 V CB 1.765 33.296 31.823 -0.488 0.000 1.001 166 V HN 0.623 nan 8.190 nan 0.000 0.431 167 F N 5.949 125.481 119.950 -0.697 0.000 2.496 167 F HA 0.669 5.196 4.527 -0.000 0.000 0.341 167 F C -0.647 174.795 175.800 -0.598 0.000 1.134 167 F CA -1.182 56.447 58.000 -0.619 0.000 0.968 167 F CB 0.924 39.575 39.000 -0.581 0.000 1.205 167 F HN 0.313 nan 8.300 nan 0.000 0.436 168 I N 5.795 125.824 120.570 -0.903 0.000 2.354 168 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 168 I C -0.312 175.385 176.117 -0.699 0.000 0.989 168 I CA -0.420 60.478 61.300 -0.670 0.000 1.188 168 I CB 1.649 39.458 38.000 -0.319 0.000 1.342 168 I HN 0.652 nan 8.210 nan 0.000 0.457 169 S N 5.385 120.712 115.700 -0.620 0.000 2.634 169 S HA 0.796 5.265 4.470 -0.000 0.000 0.296 169 S C -0.386 174.123 174.600 -0.151 0.000 1.104 169 S CA -0.842 57.097 58.200 -0.434 0.000 0.920 169 S CB 2.060 64.915 63.200 -0.576 0.000 1.111 169 S HN 0.447 nan 8.310 nan 0.000 0.493 170 V N -1.885 117.992 119.914 -0.062 0.000 3.096 170 V HA 1.046 5.166 4.120 -0.000 0.000 0.319 170 V C 0.104 176.107 176.094 -0.152 0.000 1.082 170 V CA -0.272 61.998 62.300 -0.050 0.000 1.022 170 V CB 0.569 32.403 31.823 0.019 0.000 1.103 170 V HN 1.746 nan 8.190 nan 0.000 0.455 171 A N 1.278 123.953 122.820 -0.242 0.000 2.511 171 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 171 A C -0.848 176.611 177.584 -0.208 0.000 1.098 171 A CA -1.089 50.832 52.037 -0.194 0.000 0.643 171 A CB 0.890 19.766 19.000 -0.206 0.000 1.302 171 A HN 0.876 nan 8.150 nan 0.000 0.446 172 K N 0.597 120.922 120.400 -0.125 0.000 2.237 172 K HA 0.317 4.637 4.320 -0.000 0.000 0.270 172 K C -0.249 176.314 176.600 -0.062 0.000 1.015 172 K CA -0.303 55.941 56.287 -0.072 0.000 0.949 172 K CB 0.522 33.010 32.500 -0.020 0.000 0.976 172 K HN 0.767 nan 8.250 nan 0.000 0.472 173 H N 3.693 122.690 119.070 -0.121 0.000 2.972 173 H HA -0.039 4.516 4.556 -0.000 0.000 0.343 173 H C -1.510 173.821 175.328 0.006 0.000 1.054 173 H CA -0.705 55.290 56.048 -0.089 0.000 1.412 173 H CB 0.926 30.655 29.762 -0.055 0.000 1.385 173 H HN 0.392 nan 8.280 nan 0.000 0.600 174 P HA -0.159 nan 4.420 nan 0.000 0.222 174 P C 1.629 179.028 177.300 0.166 0.000 1.153 174 P CA 0.540 63.705 63.100 0.107 0.000 0.798 174 P CB 0.430 32.231 31.700 0.169 0.000 0.796 175 L N -0.935 120.420 121.223 0.221 0.000 2.141 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 175 L C 2.057 179.063 176.870 0.226 0.000 1.094 175 L CA 1.542 56.538 54.840 0.260 0.000 0.763 175 L CB -1.232 41.057 42.059 0.384 0.000 0.908 175 L HN -0.048 nan 8.230 nan 0.000 0.437 176 L N -0.873 120.501 121.223 0.250 0.000 2.200 176 L HA 0.117 4.457 4.340 -0.000 0.000 0.200 176 L C 0.982 177.933 176.870 0.136 0.000 1.072 176 L CA 0.961 55.891 54.840 0.150 0.000 0.787 176 L CB -0.177 41.945 42.059 0.105 0.000 0.957 176 L HN 0.089 nan 8.230 nan 0.000 0.459 177 E N -0.292 119.988 120.200 0.132 0.000 2.914 177 E HA 0.114 4.464 4.350 -0.000 0.000 0.246 177 E C 0.271 176.914 176.600 0.073 0.000 1.146 177 E CA -0.064 56.372 56.400 0.060 0.000 0.803 177 E CB 0.567 30.278 29.700 0.018 0.000 1.409 177 E HN 0.360 nan 8.360 nan 0.000 0.392 178 H N 0.578 119.705 119.070 0.096 0.000 2.457 178 H HA -0.085 4.471 4.556 0.000 0.000 0.294 178 H C 1.726 177.189 175.328 0.226 0.000 1.064 178 H CA 1.553 57.711 56.048 0.183 0.000 1.330 178 H CB -0.434 29.363 29.762 0.058 0.000 1.395 178 H HN 0.308 nan 8.280 nan 0.000 0.541 179 V N -0.211 119.533 119.914 -0.284 0.000 2.332 179 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 179 V C 2.822 178.914 176.094 -0.003 0.000 1.055 179 V CA 2.000 64.232 62.300 -0.113 0.000 1.038 179 V CB -1.212 30.507 31.823 -0.173 0.000 0.651 179 V HN 0.461 nan 8.190 nan 0.000 0.450 180 S N 0.232 115.920 115.700 -0.020 0.000 2.359 180 S HA -0.295 4.175 4.470 -0.000 0.000 0.224 180 S C 2.014 176.591 174.600 -0.037 0.000 1.035 180 S CA 2.369 60.556 58.200 -0.022 0.000 1.018 180 S CB -0.481 62.701 63.200 -0.029 0.000 0.876 180 S HN 0.603 nan 8.310 nan 0.000 0.448 181 M N 1.499 121.086 119.600 -0.022 0.000 2.175 181 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 181 M C 2.087 178.219 176.300 -0.279 0.000 1.063 181 M CA 2.033 57.228 55.300 -0.176 0.000 1.119 181 M CB -0.946 31.547 32.600 -0.177 0.000 1.377 181 M HN 0.487 nan 8.290 nan 0.000 0.415 182 Q N 0.071 119.856 119.800 -0.024 0.000 2.061 182 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 182 Q C 1.949 177.942 176.000 -0.012 0.000 0.984 182 Q CA 2.476 58.310 55.803 0.053 0.000 0.846 182 Q CB -0.492 28.429 28.738 0.305 0.000 0.902 182 Q HN 0.771 nan 8.270 nan 0.000 0.421 183 N N -1.108 117.591 118.700 -0.001 0.000 2.039 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 183 N C 1.741 177.236 175.510 -0.025 0.000 1.044 183 N CA 1.241 54.289 53.050 -0.004 0.000 0.847 183 N CB -0.256 38.231 38.487 -0.000 0.000 1.030 183 N HN 0.364 nan 8.380 nan 0.000 0.422 184 A N 1.548 124.338 122.820 -0.050 0.000 1.958 184 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 184 A C 2.289 179.840 177.584 -0.055 0.000 1.178 184 A CA 1.243 53.248 52.037 -0.052 0.000 0.642 184 A CB -0.860 18.086 19.000 -0.091 0.000 0.816 184 A HN 0.395 nan 8.150 nan 0.000 0.453 185 L N -1.060 120.097 121.223 -0.112 0.000 2.093 185 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 185 L C 2.602 179.458 176.870 -0.023 0.000 1.085 185 L CA 1.732 56.512 54.840 -0.100 0.000 0.755 185 L CB -0.328 41.602 42.059 -0.214 0.000 0.904 185 L HN 0.472 nan 8.230 nan 0.000 0.435 186 K N 0.579 120.970 120.400 -0.015 0.000 2.026 186 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 186 K C 1.787 178.402 176.600 0.025 0.000 1.048 186 K CA 1.658 57.953 56.287 0.015 0.000 0.929 186 K CB -0.273 32.239 32.500 0.019 0.000 0.713 186 K HN 0.179 nan 8.250 nan 0.000 0.439 187 N N 0.277 118.991 118.700 0.025 0.000 2.039 187 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 187 N C 1.687 177.242 175.510 0.076 0.000 1.044 187 N CA 1.828 54.899 53.050 0.036 0.000 0.847 187 N CB -0.320 38.192 38.487 0.040 0.000 1.030 187 N HN 0.205 nan 8.380 nan 0.000 0.422 188 M N 0.570 120.250 119.600 0.132 0.000 2.108 188 M HA -0.086 4.394 4.480 -0.000 0.000 0.257 188 M C 2.177 178.629 176.300 0.253 0.000 1.071 188 M CA 1.262 56.734 55.300 0.286 0.000 1.093 188 M CB -1.871 30.866 32.600 0.230 0.000 1.345 188 M HN 0.198 nan 8.290 nan 0.000 0.403 189 G N -0.648 108.232 108.800 0.133 0.000 2.498 189 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 189 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 189 G C 1.495 176.430 174.900 0.059 0.000 1.119 189 G CA 0.945 46.105 45.100 0.101 0.000 0.766 189 G HN 0.601 nan 8.290 nan 0.000 0.552 190 G N -0.346 108.469 108.800 0.024 0.000 2.813 190 G HA2 0.160 4.120 3.960 -0.000 0.000 0.209 190 G HA3 0.160 4.120 3.960 -0.000 0.000 0.209 190 G C 1.323 176.176 174.900 -0.077 0.000 1.150 190 G CA 1.403 46.491 45.100 -0.021 0.000 0.785 190 G HN 0.929 nan 8.290 nan 0.000 0.535 191 V N -4.234 115.586 119.914 -0.156 0.000 3.380 191 V HA 0.572 4.692 4.120 -0.000 0.000 0.277 191 V C -0.115 175.701 176.094 -0.463 0.000 1.590 191 V CA -0.615 61.480 62.300 -0.341 0.000 1.019 191 V CB -0.460 31.035 31.823 -0.545 0.000 0.828 191 V HN -0.023 nan 8.190 nan 0.000 0.427 192 F N 0.471 120.429 119.950 0.013 0.000 2.538 192 F HA 0.678 5.204 4.527 -0.000 0.000 0.325 192 F C 1.417 177.244 175.800 0.045 0.000 1.066 192 F CA -0.011 57.974 58.000 -0.024 0.000 0.946 192 F CB 2.204 41.135 39.000 -0.114 0.000 1.199 192 F HN -0.164 nan 8.300 nan 0.000 0.473 193 S N 0.792 116.674 115.700 0.303 0.000 2.556 193 S HA 0.276 4.746 4.470 -0.000 0.000 0.216 193 S C -0.343 174.356 174.600 0.164 0.000 0.970 193 S CA 0.053 58.378 58.200 0.209 0.000 0.912 193 S CB -0.071 63.261 63.200 0.220 0.000 0.790 193 S HN 0.305 nan 8.310 nan 0.000 0.504 194 V N 1.686 121.694 119.914 0.157 0.000 2.569 194 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 194 V C -0.761 175.358 176.094 0.042 0.000 1.044 194 V CA -0.369 61.974 62.300 0.072 0.000 0.874 194 V CB 1.181 33.035 31.823 0.053 0.000 1.002 194 V HN 0.299 nan 8.190 nan 0.000 0.424 195 A N 6.674 129.516 122.820 0.036 0.000 2.599 195 A HA 0.875 5.195 4.320 -0.000 0.000 0.281 195 A C -0.931 176.674 177.584 0.034 0.000 1.137 195 A CA -0.373 51.685 52.037 0.034 0.000 0.767 195 A CB 0.972 20.009 19.000 0.061 0.000 1.266 195 A HN 0.747 nan 8.150 nan 0.000 0.420 196 M N 4.846 124.498 119.600 0.087 0.000 2.197 196 M HA 0.410 4.890 4.480 -0.000 0.000 0.301 196 M C -2.681 173.818 176.300 0.332 0.000 0.987 196 M CA -1.819 53.571 55.300 0.151 0.000 0.921 196 M CB 3.121 35.727 32.600 0.010 0.000 1.569 196 M HN 0.431 nan 8.290 nan 0.000 0.431 197 P HA 0.438 nan 4.420 nan 0.000 0.274 197 P C -1.442 175.988 177.300 0.218 0.000 1.231 197 P CA -0.089 63.058 63.100 0.079 0.000 0.790 197 P CB 0.667 32.307 31.700 -0.101 0.000 0.951 198 F N -0.010 119.891 119.950 -0.081 0.000 2.719 198 F HA 0.663 5.190 4.527 -0.000 0.000 0.309 198 F C -1.550 174.204 175.800 -0.076 0.000 1.138 198 F CA -1.307 56.523 58.000 -0.284 0.000 0.943 198 F CB 0.731 39.158 39.000 -0.955 0.000 1.304 198 F HN 0.354 nan 8.300 nan 0.000 0.445 199 V N -1.092 118.940 119.914 0.197 0.000 3.182 199 V HA 0.975 5.095 4.120 -0.000 0.000 0.308 199 V C -0.543 175.760 176.094 0.348 0.000 1.240 199 V CA -1.028 61.422 62.300 0.250 0.000 1.063 199 V CB 1.108 32.965 31.823 0.056 0.000 1.076 199 V HN 1.700 nan 8.190 nan 0.000 0.446 200 A N 1.944 124.990 122.820 0.376 0.000 2.376 200 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 200 A C -2.214 175.548 177.584 0.296 0.000 1.271 200 A CA -1.223 51.022 52.037 0.346 0.000 0.926 200 A CB -0.825 18.336 19.000 0.269 0.000 1.141 200 A HN 0.782 nan 8.150 nan 0.000 0.539 201 P HA 0.264 nan 4.420 nan 0.000 0.271 201 P C -0.312 177.116 177.300 0.215 0.000 1.233 201 P CA -0.290 62.924 63.100 0.189 0.000 0.789 201 P CB 0.227 31.992 31.700 0.107 0.000 0.951 202 L N -1.246 120.060 121.223 0.138 0.000 3.887 202 L HA -0.234 4.106 4.340 -0.000 0.000 0.546 202 L C 0.559 177.506 176.870 0.128 0.000 1.196 202 L CA 1.367 56.278 54.840 0.117 0.000 0.777 202 L CB -1.822 40.299 42.059 0.104 0.000 1.346 202 L HN 0.526 nan 8.230 nan 0.000 0.810 203 R N 0.777 121.320 120.500 0.072 0.000 2.870 203 R HA 0.924 5.264 4.340 -0.000 0.000 0.262 203 R C 0.580 176.850 176.300 -0.050 0.000 1.112 203 R CA -0.088 56.007 56.100 -0.008 0.000 0.976 203 R CB 1.076 31.387 30.300 0.018 0.000 1.261 203 R HN 0.162 nan 8.270 nan 0.000 0.453 204 I N -3.056 117.449 120.570 -0.108 0.000 5.154 204 I HA 0.145 4.315 4.170 -0.000 0.000 0.321 204 I C 0.308 176.357 176.117 -0.114 0.000 1.120 204 I CA -0.386 60.846 61.300 -0.112 0.000 1.524 204 I CB -0.071 37.868 38.000 -0.103 0.000 1.880 204 I HN 0.306 nan 8.210 nan 0.000 0.588 205 L N 2.158 123.295 121.223 -0.145 0.000 2.201 205 L HA 0.190 4.530 4.340 -0.000 0.000 0.212 205 L C 1.409 178.340 176.870 0.102 0.000 1.105 205 L CA 1.352 56.152 54.840 -0.067 0.000 0.775 205 L CB -0.664 41.178 42.059 -0.361 0.000 0.913 205 L HN 0.361 nan 8.230 nan 0.000 0.440 206 S N -0.398 115.327 115.700 0.041 0.000 2.562 206 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 206 S C 0.664 175.259 174.600 -0.008 0.000 1.281 206 S CA -0.419 57.831 58.200 0.083 0.000 1.045 206 S CB 0.215 63.471 63.200 0.093 0.000 0.962 206 S HN 0.417 nan 8.310 nan 0.000 0.503 207 N N 2.517 121.223 118.700 0.011 0.000 2.467 207 N HA 0.210 4.950 4.740 -0.000 0.000 0.278 207 N C -1.020 174.485 175.510 -0.008 0.000 1.306 207 N CA -0.229 52.804 53.050 -0.029 0.000 0.905 207 N CB 0.634 39.123 38.487 0.002 0.000 1.236 207 N HN 0.403 nan 8.380 nan 0.000 0.509 208 K N 0.102 120.478 120.400 -0.040 0.000 2.208 208 K HA 0.629 4.949 4.320 -0.000 0.000 0.247 208 K C -0.019 176.326 176.600 -0.426 0.000 0.953 208 K CA -0.890 55.263 56.287 -0.223 0.000 0.837 208 K CB 2.115 34.441 32.500 -0.289 0.000 1.131 208 K HN 0.030 nan 8.250 nan 0.000 0.431 209 G N 0.645 109.054 108.800 -0.651 0.000 2.600 209 G HA2 0.673 4.633 3.960 -0.000 0.000 0.303 209 G HA3 0.673 4.633 3.960 -0.000 0.000 0.303 209 G C -1.647 172.567 174.900 -1.142 0.000 1.253 209 G CA -0.400 44.256 45.100 -0.740 0.000 0.974 209 G HN 0.428 nan 8.290 nan 0.000 0.483 210 Y N -1.555 118.401 120.300 -0.574 0.000 2.625 210 Y HA 0.672 5.222 4.550 -0.000 0.000 0.338 210 Y C -0.666 174.719 175.900 -0.857 0.000 1.123 210 Y CA -0.980 56.617 58.100 -0.837 0.000 1.046 210 Y CB 2.305 39.895 38.460 -1.450 0.000 1.299 210 Y HN 0.372 nan 8.280 nan 0.000 0.464 211 I N 1.193 121.514 120.570 -0.414 0.000 2.534 211 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 211 I C -1.420 174.724 176.117 0.045 0.000 1.077 211 I CA -0.996 60.201 61.300 -0.172 0.000 1.051 211 I CB 1.689 39.578 38.000 -0.185 0.000 1.234 211 I HN 0.561 nan 8.210 nan 0.000 0.425 212 Y N 5.890 126.302 120.300 0.186 0.000 2.353 212 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 212 Y C -0.186 175.637 175.900 -0.128 0.000 0.972 212 Y CA -0.530 57.645 58.100 0.126 0.000 1.157 212 Y CB 0.831 39.481 38.460 0.317 0.000 1.157 212 Y HN 0.722 nan 8.280 nan 0.000 0.495 213 A N 4.452 127.067 122.820 -0.343 0.000 2.365 213 A HA 0.850 5.170 4.320 -0.000 0.000 0.318 213 A C -0.864 176.250 177.584 -0.784 0.000 1.091 213 A CA 0.053 51.762 52.037 -0.546 0.000 0.763 213 A CB 1.339 19.836 19.000 -0.838 0.000 1.248 213 A HN 0.886 nan 8.150 nan 0.000 0.442 214 S N 0.041 115.366 115.700 -0.626 0.000 2.703 214 S HA 0.678 5.148 4.470 -0.000 0.000 0.273 214 S C -0.373 174.165 174.600 -0.103 0.000 1.178 214 S CA -0.420 57.521 58.200 -0.432 0.000 0.838 214 S CB 0.054 63.183 63.200 -0.118 0.000 1.178 214 S HN 0.487 nan 8.310 nan 0.000 0.494 215 F N 1.674 121.763 119.950 0.233 0.000 2.274 215 F HA 0.402 4.929 4.527 -0.000 0.000 0.288 215 F C 2.218 178.104 175.800 0.143 0.000 1.069 215 F CA 1.131 59.263 58.000 0.220 0.000 1.343 215 F CB 0.060 39.158 39.000 0.163 0.000 1.089 215 F HN 0.795 nan 8.300 nan 0.000 0.517 216 K N -1.680 118.904 120.400 0.306 0.000 2.550 216 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 216 K C 0.258 176.962 176.600 0.174 0.000 1.429 216 K CA 0.187 56.598 56.287 0.206 0.000 0.997 216 K CB -0.436 32.168 32.500 0.175 0.000 1.328 216 K HN -0.137 nan 8.250 nan 0.000 0.546 217 T N 2.797 117.456 114.554 0.175 0.000 2.831 217 T HA -0.029 4.321 4.350 -0.000 0.000 0.291 217 T C -0.783 174.036 174.700 0.198 0.000 0.981 217 T CA 0.460 62.668 62.100 0.179 0.000 1.174 217 T CB -0.025 68.949 68.868 0.178 0.000 0.929 217 T HN 0.238 nan 8.240 nan 0.000 0.532 218 H N 5.295 124.386 119.070 0.035 0.000 2.467 218 H HA 0.295 4.851 4.556 -0.000 0.000 0.326 218 H C -1.475 173.709 175.328 -0.239 0.000 1.094 218 H CA -2.312 53.674 56.048 -0.104 0.000 1.253 218 H CB 1.627 31.328 29.762 -0.102 0.000 1.439 218 H HN 0.264 nan 8.280 nan 0.000 0.479 219 P HA -0.142 nan 4.420 nan 0.000 0.223 219 P C 0.684 177.898 177.300 -0.143 0.000 1.151 219 P CA 0.749 63.420 63.100 -0.716 0.000 0.787 219 P CB 0.688 31.404 31.700 -1.640 0.000 0.788 220 L N -0.164 121.086 121.223 0.045 0.000 2.269 220 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 220 L C 2.608 179.496 176.870 0.031 0.000 1.069 220 L CA 1.635 56.521 54.840 0.077 0.000 0.804 220 L CB -1.259 40.831 42.059 0.051 0.000 0.987 220 L HN -0.205 nan 8.230 nan 0.000 0.468 221 K N -0.237 120.153 120.400 -0.017 0.000 2.097 221 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 221 K C 0.362 176.943 176.600 -0.032 0.000 1.049 221 K CA 1.256 57.461 56.287 -0.137 0.000 0.933 221 K CB -0.035 32.292 32.500 -0.289 0.000 0.717 221 K HN 0.248 nan 8.250 nan 0.000 0.442 222 D N 0.847 121.266 120.400 0.032 0.000 2.491 222 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 222 D C -0.390 175.929 176.300 0.032 0.000 1.183 222 D CA -0.110 53.914 54.000 0.040 0.000 0.827 222 D CB 0.070 40.917 40.800 0.078 0.000 0.989 222 D HN -0.006 nan 8.370 nan 0.000 0.494 223 L N 0.685 121.906 121.223 -0.004 0.000 2.380 223 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 223 L C -0.252 176.594 176.870 -0.039 0.000 1.138 223 L CA 0.172 54.976 54.840 -0.060 0.000 0.832 223 L CB 0.759 42.721 42.059 -0.162 0.000 1.124 223 L HN -0.129 nan 8.230 nan 0.000 0.454 224 M N 4.585 124.173 119.600 -0.020 0.000 2.027 224 M HA 0.187 4.667 4.480 -0.000 0.000 0.329 224 M C 1.273 177.576 176.300 0.004 0.000 0.971 224 M CA -0.291 55.011 55.300 0.003 0.000 0.933 224 M CB 1.303 33.923 32.600 0.033 0.000 1.392 224 M HN 0.830 nan 8.290 nan 0.000 0.394 225 T N -0.226 114.317 114.554 -0.018 0.000 2.737 225 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 225 T C -1.084 173.618 174.700 0.004 0.000 1.040 225 T CA 1.299 63.388 62.100 -0.019 0.000 1.142 225 T CB -1.350 67.500 68.868 -0.029 0.000 0.861 225 T HN 0.337 nan 8.240 nan 0.000 0.456 226 P HA -0.004 nan 4.420 nan 0.000 0.218 226 P C 1.506 178.825 177.300 0.032 0.000 1.148 226 P CA 1.174 64.284 63.100 0.017 0.000 0.822 226 P CB -0.068 31.643 31.700 0.019 0.000 0.784 227 K N -0.945 119.489 120.400 0.056 0.000 2.116 227 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 227 K C 2.043 178.697 176.600 0.089 0.000 1.052 227 K CA 0.885 57.227 56.287 0.093 0.000 0.952 227 K CB -0.389 32.201 32.500 0.151 0.000 0.729 227 K HN 0.163 nan 8.250 nan 0.000 0.446 228 I N 1.542 122.171 120.570 0.098 0.000 2.179 228 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 228 I C 1.769 177.915 176.117 0.049 0.000 1.088 228 I CA 1.456 62.835 61.300 0.132 0.000 1.357 228 I CB -0.244 37.799 38.000 0.072 0.000 1.051 228 I HN 0.188 nan 8.210 nan 0.000 0.409 229 E N 0.991 121.201 120.200 0.015 0.000 2.409 229 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 229 E C 2.048 178.640 176.600 -0.012 0.000 1.024 229 E CA 0.841 57.238 56.400 -0.005 0.000 0.861 229 E CB -0.079 29.615 29.700 -0.009 0.000 0.788 229 E HN 0.500 nan 8.360 nan 0.000 0.521 230 A N 0.979 123.790 122.820 -0.014 0.000 2.169 230 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 230 A C 1.304 178.844 177.584 -0.074 0.000 1.153 230 A CA 0.134 52.150 52.037 -0.035 0.000 0.756 230 A CB -0.115 18.869 19.000 -0.027 0.000 0.813 230 A HN 0.109 nan 8.150 nan 0.000 0.471 231 L N 1.882 123.053 121.223 -0.086 0.000 2.384 231 L HA 0.079 4.419 4.340 -0.000 0.000 0.258 231 L C 1.835 178.662 176.870 -0.071 0.000 1.266 231 L CA 0.122 54.880 54.840 -0.136 0.000 1.162 231 L CB -0.174 41.761 42.059 -0.207 0.000 1.375 231 L HN 0.501 nan 8.230 nan 0.000 0.420 232 T N -3.870 110.648 114.554 -0.060 0.000 2.857 232 T HA -0.144 4.205 4.350 -0.000 0.000 0.266 232 T C 1.835 176.522 174.700 -0.022 0.000 1.048 232 T CA 1.205 63.286 62.100 -0.032 0.000 1.139 232 T CB -0.089 68.762 68.868 -0.028 0.000 0.874 232 T HN 0.556 nan 8.240 nan 0.000 0.455 233 S N 1.533 117.213 115.700 -0.034 0.000 2.527 233 S HA 0.197 4.667 4.470 -0.000 0.000 0.222 233 S C 0.997 175.603 174.600 0.009 0.000 0.985 233 S CA -0.043 58.148 58.200 -0.015 0.000 0.921 233 S CB -1.050 62.137 63.200 -0.022 0.000 0.772 233 S HN 0.728 nan 8.310 nan 0.000 0.529 234 V N 0.046 119.971 119.914 0.018 0.000 3.185 234 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 234 V C 0.868 177.038 176.094 0.127 0.000 1.090 234 V CA -0.719 61.640 62.300 0.098 0.000 1.107 234 V CB 0.631 32.537 31.823 0.138 0.000 1.061 234 V HN 0.281 nan 8.190 nan 0.000 0.480 235 R N 0.650 121.279 120.500 0.216 0.000 2.446 235 R HA 0.269 4.609 4.340 -0.000 0.000 0.254 235 R C 0.805 177.313 176.300 0.346 0.000 0.918 235 R CA 0.439 56.670 56.100 0.220 0.000 1.069 235 R CB 0.365 30.745 30.300 0.133 0.000 1.194 235 R HN 0.924 nan 8.270 nan 0.000 0.534 236 Y N -0.878 119.574 120.300 0.254 0.000 2.846 236 Y HA 0.224 4.774 4.550 -0.000 0.000 0.258 236 Y C -0.118 175.898 175.900 0.193 0.000 1.077 236 Y CA -0.737 57.496 58.100 0.222 0.000 1.270 236 Y CB 0.307 38.908 38.460 0.234 0.000 1.476 236 Y HN -0.096 nan 8.280 nan 0.000 0.460 237 Y N 4.530 124.984 120.300 0.256 0.000 2.497 237 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 237 Y C -0.336 175.577 175.900 0.023 0.000 1.199 237 Y CA 0.478 58.654 58.100 0.126 0.000 1.425 237 Y CB 0.200 38.850 38.460 0.316 0.000 1.291 237 Y HN 0.540 nan 8.280 nan 0.000 0.562 238 N N 1.335 119.569 118.700 -0.776 0.000 3.261 238 N HA 0.058 4.798 4.740 -0.000 0.000 0.248 238 N C -0.073 175.058 175.510 -0.631 0.000 1.498 238 N CA -0.355 52.375 53.050 -0.534 0.000 0.884 238 N CB 0.388 38.725 38.487 -0.251 0.000 1.428 238 N HN 0.588 nan 8.380 nan 0.000 0.517 239 E N -0.773 119.222 120.200 -0.342 0.000 2.110 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 239 E C 0.073 176.580 176.600 -0.155 0.000 0.988 239 E CA 1.598 57.853 56.400 -0.241 0.000 0.804 239 E CB -0.099 29.513 29.700 -0.147 0.000 0.745 239 E HN 0.521 nan 8.360 nan 0.000 0.458 240 D N 0.568 120.879 120.400 -0.148 0.000 2.117 240 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 240 D C 1.985 178.232 176.300 -0.087 0.000 0.982 240 D CA 0.703 54.649 54.000 -0.091 0.000 0.828 240 D CB -0.062 40.687 40.800 -0.085 0.000 0.967 240 D HN 0.263 nan 8.370 nan 0.000 0.464 241 I N 0.681 121.145 120.570 -0.177 0.000 2.179 241 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 241 I C 2.389 178.475 176.117 -0.052 0.000 1.088 241 I CA 1.143 62.339 61.300 -0.173 0.000 1.357 241 I CB -1.278 36.492 38.000 -0.385 0.000 1.051 241 I HN 0.131 nan 8.210 nan 0.000 0.409 242 H N 1.407 120.366 119.070 -0.185 0.000 2.265 242 H HA -0.201 4.355 4.556 -0.000 0.000 0.293 242 H C 2.562 177.943 175.328 0.089 0.000 1.089 242 H CA 2.407 58.446 56.048 -0.014 0.000 1.244 242 H CB 0.080 29.838 29.762 -0.007 0.000 1.355 242 H HN 0.151 nan 8.280 nan 0.000 0.485 243 R N -0.203 120.480 120.500 0.305 0.000 2.073 243 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 243 R C 2.659 179.099 176.300 0.233 0.000 1.134 243 R CA 0.990 57.271 56.100 0.302 0.000 0.952 243 R CB -0.371 30.027 30.300 0.163 0.000 0.850 243 R HN 0.411 nan 8.270 nan 0.000 0.433 244 A N 1.425 124.313 122.820 0.114 0.000 1.978 244 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 244 A C 2.381 180.005 177.584 0.068 0.000 1.170 244 A CA 1.591 53.678 52.037 0.084 0.000 0.636 244 A CB -0.643 18.381 19.000 0.041 0.000 0.810 244 A HN 0.415 nan 8.150 nan 0.000 0.448 245 A N -0.932 121.883 122.820 -0.009 0.000 1.958 245 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 245 A C 1.747 179.210 177.584 -0.202 0.000 1.178 245 A CA 1.736 53.692 52.037 -0.134 0.000 0.642 245 A CB -0.794 17.974 19.000 -0.387 0.000 0.816 245 A HN 0.532 nan 8.150 nan 0.000 0.453 246 F N -0.064 119.945 119.950 0.098 0.000 2.780 246 F HA 0.354 4.881 4.527 -0.000 0.000 0.299 246 F C 1.501 177.358 175.800 0.096 0.000 1.146 246 F CA -0.017 58.048 58.000 0.109 0.000 1.428 246 F CB -0.254 38.771 39.000 0.043 0.000 1.115 246 F HN 0.190 nan 8.300 nan 0.000 0.583 247 A N 1.713 124.650 122.820 0.194 0.000 2.454 247 A HA 0.471 4.791 4.320 -0.000 0.000 0.260 247 A C -0.279 177.376 177.584 0.118 0.000 1.106 247 A CA -0.051 52.073 52.037 0.145 0.000 0.780 247 A CB 0.075 19.139 19.000 0.106 0.000 1.044 247 A HN 0.088 nan 8.150 nan 0.000 0.498 248 L N 3.912 125.203 121.223 0.114 0.000 2.342 248 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 248 L C -1.902 175.000 176.870 0.052 0.000 1.008 248 L CA -1.655 53.239 54.840 0.091 0.000 0.818 248 L CB 1.232 43.368 42.059 0.129 0.000 1.296 248 L HN 0.559 nan 8.230 nan 0.000 0.427 249 P HA 0.186 nan 4.420 nan 0.000 0.274 249 P C 0.449 177.738 177.300 -0.018 0.000 1.256 249 P CA -0.558 62.543 63.100 0.002 0.000 0.795 249 P CB 1.473 33.166 31.700 -0.010 0.000 1.038 250 K N 1.056 121.444 120.400 -0.020 0.000 2.020 250 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 250 K C 1.875 178.438 176.600 -0.061 0.000 1.050 250 K CA 2.425 58.695 56.287 -0.028 0.000 0.929 250 K CB -0.471 32.016 32.500 -0.021 0.000 0.714 250 K HN 0.605 nan 8.250 nan 0.000 0.443 251 N N -0.056 118.592 118.700 -0.087 0.000 2.069 251 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 251 N C 1.796 177.174 175.510 -0.221 0.000 1.031 251 N CA 1.083 54.052 53.050 -0.136 0.000 0.852 251 N CB -0.261 38.140 38.487 -0.143 0.000 1.018 251 N HN 0.017 nan 8.380 nan 0.000 0.423 252 L N 0.991 122.062 121.223 -0.253 0.000 2.093 252 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 252 L C 2.597 179.244 176.870 -0.372 0.000 1.085 252 L CA 1.466 56.038 54.840 -0.445 0.000 0.755 252 L CB -1.192 40.676 42.059 -0.319 0.000 0.904 252 L HN 0.333 nan 8.230 nan 0.000 0.435 253 Q N -1.127 118.601 119.800 -0.120 0.000 2.124 253 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 253 Q C 2.096 178.089 176.000 -0.011 0.000 0.977 253 Q CA 1.198 57.002 55.803 0.002 0.000 0.850 253 Q CB 0.012 28.769 28.738 0.031 0.000 0.901 253 Q HN 0.427 nan 8.270 nan 0.000 0.429 254 E N -0.011 120.149 120.200 -0.066 0.000 2.051 254 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 254 E C 2.115 178.690 176.600 -0.042 0.000 0.991 254 E CA 1.376 57.750 56.400 -0.043 0.000 0.799 254 E CB -0.127 29.539 29.700 -0.056 0.000 0.748 254 E HN 0.314 nan 8.360 nan 0.000 0.449 255 V N -1.026 118.804 119.914 -0.140 0.000 2.626 255 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 255 V C 1.823 177.972 176.094 0.092 0.000 1.067 255 V CA 1.432 63.670 62.300 -0.103 0.000 1.081 255 V CB -0.688 30.983 31.823 -0.252 0.000 0.686 255 V HN 0.193 nan 8.190 nan 0.000 0.468 256 F N 1.007 120.976 119.950 0.032 0.000 2.749 256 F HA 0.167 4.694 4.527 0.000 0.000 0.300 256 F C 2.207 178.029 175.800 0.036 0.000 1.103 256 F CA 0.069 58.092 58.000 0.038 0.000 1.342 256 F CB 0.020 39.042 39.000 0.036 0.000 1.098 256 F HN 0.245 nan 8.300 nan 0.000 0.586 257 K N 0.999 121.518 120.400 0.199 0.000 1.976 257 K HA -0.304 4.016 4.320 -0.000 0.000 0.233 257 K C 1.154 177.821 176.600 0.112 0.000 1.012 257 K CA 2.434 58.797 56.287 0.127 0.000 1.049 257 K CB -1.030 31.518 32.500 0.079 0.000 0.722 257 K HN 0.019 nan 8.250 nan 0.000 0.465 258 D N 0.414 120.870 120.400 0.093 0.000 2.203 258 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 258 D C 1.332 177.677 176.300 0.075 0.000 0.997 258 D CA 1.211 55.256 54.000 0.075 0.000 0.863 258 D CB -0.439 40.400 40.800 0.066 0.000 0.928 258 D HN 0.402 nan 8.370 nan 0.000 0.458 259 N N 0.153 118.908 118.700 0.090 0.000 2.336 259 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 259 N C 0.241 175.779 175.510 0.046 0.000 1.113 259 N CA 0.051 53.139 53.050 0.063 0.000 0.858 259 N CB 0.997 39.515 38.487 0.051 0.000 0.970 259 N HN 0.275 nan 8.380 nan 0.000 0.471 260 I N 1.516 122.129 120.570 0.071 0.000 2.307 260 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 260 I C -0.182 175.970 176.117 0.059 0.000 1.021 260 I CA -0.377 60.961 61.300 0.063 0.000 1.224 260 I CB 0.717 38.777 38.000 0.099 0.000 1.376 260 I HN -0.376 nan 8.210 nan 0.000 0.470 261 K N 5.855 126.285 120.400 0.049 0.000 2.316 261 K HA 0.472 4.792 4.320 -0.000 0.000 0.267 261 K C -0.420 176.199 176.600 0.032 0.000 1.025 261 K CA -0.378 55.941 56.287 0.054 0.000 0.896 261 K CB 1.404 33.946 32.500 0.070 0.000 1.124 261 K HN 0.684 nan 8.250 nan 0.000 0.451 262 S N 0.000 115.729 115.700 0.048 0.000 2.498 262 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 262 S CA 0.000 58.237 58.200 0.061 0.000 1.107 262 S CB 0.000 63.228 63.200 0.047 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517