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 3k1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRHLRYFV AVVEEQSFTK AADKLCIAQP PLSRQIQNLE EELGIQLLER DATA SEQUENCE GSRPVKTTPE GHFFYQYAIK LLSNVDQMVS MTKRIASVEK TIRIGFVGSL DATA SEQUENCE LFGLLPRIIH LYRQAHPNLR IELYEMGTKA QTEALKEGRI DAGFGRLKIS DATA SEQUENCE DPAIKRTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVRKVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE DATA SEQUENCE PPN 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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 E N 1.285 121.550 120.200 0.110 0.000 2.369 2 E HA 0.507 4.874 4.350 0.027 0.000 0.270 2 E C 0.074 176.646 176.600 -0.047 0.000 0.909 2 E CA -0.569 55.786 56.400 -0.076 0.000 0.775 2 E CB 2.942 32.388 29.700 -0.422 0.000 1.270 2 E HN 0.233 nan 8.360 nan 0.000 0.445 3 L N 0.821 122.011 121.223 -0.056 0.000 2.313 3 L HA 0.046 4.402 4.340 0.027 0.000 0.214 3 L C 2.379 179.251 176.870 0.003 0.000 1.119 3 L CA 0.674 55.504 54.840 -0.016 0.000 0.809 3 L CB -0.039 42.009 42.059 -0.018 0.000 0.933 3 L HN 0.360 nan 8.230 nan 0.000 0.449 4 R N -0.561 119.893 120.500 -0.076 0.000 2.115 4 R HA -0.142 4.215 4.340 0.027 0.000 0.230 4 R C 1.892 178.262 176.300 0.116 0.000 1.111 4 R CA 1.184 57.287 56.100 0.004 0.000 0.976 4 R CB -0.100 30.140 30.300 -0.100 0.000 0.870 4 R HN 0.487 nan 8.270 nan 0.000 0.445 5 H N -0.910 118.229 119.070 0.115 0.000 2.559 5 H HA 0.007 4.580 4.556 0.028 0.000 0.273 5 H C 1.448 176.909 175.328 0.221 0.000 1.000 5 H CA 0.594 56.711 56.048 0.114 0.000 1.195 5 H CB 0.318 30.116 29.762 0.060 0.000 1.368 5 H HN 0.187 nan 8.280 nan 0.000 0.592 6 L N -0.672 120.731 121.223 0.300 0.000 2.470 6 L HA 0.107 4.463 4.340 0.027 0.000 0.219 6 L C 2.270 179.305 176.870 0.274 0.000 1.071 6 L CA 0.223 55.228 54.840 0.275 0.000 0.850 6 L CB 0.048 42.184 42.059 0.129 0.000 1.040 6 L HN 0.090 nan 8.230 nan 0.000 0.475 7 R N -0.542 120.095 120.500 0.228 0.000 2.115 7 R HA -0.098 4.258 4.340 0.027 0.000 0.226 7 R C 2.191 178.581 176.300 0.149 0.000 1.100 7 R CA 1.327 57.515 56.100 0.147 0.000 0.980 7 R CB -0.175 30.166 30.300 0.069 0.000 0.875 7 R HN 0.283 nan 8.270 nan 0.000 0.445 8 Y N -0.819 119.566 120.300 0.142 0.000 2.242 8 Y HA -0.241 4.325 4.550 0.027 0.000 0.291 8 Y C 2.002 177.998 175.900 0.161 0.000 1.137 8 Y CA 1.321 59.500 58.100 0.133 0.000 1.181 8 Y CB -0.193 38.360 38.460 0.155 0.000 0.989 8 Y HN 0.026 nan 8.280 nan 0.000 0.527 9 F N -0.472 119.632 119.950 0.256 0.000 2.186 9 F HA -0.173 4.371 4.527 0.027 0.000 0.299 9 F C 2.073 177.968 175.800 0.158 0.000 1.090 9 F CA 0.987 59.111 58.000 0.206 0.000 1.307 9 F CB -0.545 38.627 39.000 0.286 0.000 1.019 9 F HN -0.225 nan 8.300 nan 0.000 0.489 10 V N 0.515 120.550 119.914 0.201 0.000 2.392 10 V HA -0.325 3.811 4.120 0.027 0.000 0.249 10 V C 2.717 178.785 176.094 -0.043 0.000 1.059 10 V CA 1.757 64.120 62.300 0.104 0.000 1.051 10 V CB -1.582 30.320 31.823 0.133 0.000 0.658 10 V HN 0.467 nan 8.190 nan 0.000 0.455 11 A N -0.284 122.496 122.820 -0.066 0.000 1.969 11 A HA -0.114 4.222 4.320 0.027 0.000 0.218 11 A C 2.298 179.760 177.584 -0.203 0.000 1.169 11 A CA 1.905 53.866 52.037 -0.127 0.000 0.635 11 A CB -0.440 18.471 19.000 -0.147 0.000 0.810 11 A HN 0.395 nan 8.150 nan 0.000 0.445 12 V N -0.778 118.979 119.914 -0.262 0.000 2.649 12 V HA -0.124 4.012 4.120 0.027 0.000 0.248 12 V C 2.416 178.277 176.094 -0.388 0.000 1.054 12 V CA 1.600 63.674 62.300 -0.376 0.000 1.073 12 V CB -0.459 31.147 31.823 -0.361 0.000 0.699 12 V HN 0.348 nan 8.190 nan 0.000 0.463 13 V N -0.133 119.521 119.914 -0.433 0.000 2.331 13 V HA -0.116 4.020 4.120 0.027 0.000 0.242 13 V C 2.316 178.216 176.094 -0.322 0.000 1.034 13 V CA 1.573 63.598 62.300 -0.458 0.000 1.027 13 V CB -0.566 30.842 31.823 -0.692 0.000 0.667 13 V HN 0.502 nan 8.190 nan 0.000 0.457 14 E N -0.083 119.998 120.200 -0.198 0.000 2.268 14 E HA -0.154 4.212 4.350 0.027 0.000 0.195 14 E C 2.047 178.595 176.600 -0.087 0.000 0.995 14 E CA 0.676 57.028 56.400 -0.080 0.000 0.836 14 E CB 0.036 29.757 29.700 0.035 0.000 0.763 14 E HN 0.543 nan 8.360 nan 0.000 0.491 15 E N 0.337 120.461 120.200 -0.126 0.000 2.385 15 E HA -0.055 4.311 4.350 0.027 0.000 0.194 15 E C 0.226 176.759 176.600 -0.112 0.000 1.013 15 E CA 0.139 56.472 56.400 -0.112 0.000 0.866 15 E CB 0.144 29.763 29.700 -0.134 0.000 0.832 15 E HN 0.223 nan 8.360 nan 0.000 0.500 16 Q N 0.320 120.035 119.800 -0.141 0.000 2.434 16 Q HA -0.195 4.161 4.340 0.027 0.000 0.299 16 Q C -0.411 175.545 176.000 -0.073 0.000 1.286 16 Q CA 0.802 56.538 55.803 -0.113 0.000 0.872 16 Q CB -1.109 27.579 28.738 -0.083 0.000 1.193 16 Q HN 0.081 nan 8.270 nan 0.000 0.466 17 S N -2.785 112.852 115.700 -0.104 0.000 2.656 17 S HA 0.601 5.087 4.470 0.027 0.000 0.265 17 S C -1.056 173.478 174.600 -0.111 0.000 1.132 17 S CA -0.720 57.466 58.200 -0.024 0.000 0.819 17 S CB 0.655 63.854 63.200 -0.002 0.000 1.119 17 S HN 0.189 nan 8.310 nan 0.000 0.476 18 F N 0.498 120.433 119.950 -0.024 0.000 2.667 18 F HA 0.186 4.730 4.527 0.027 0.000 0.288 18 F C 2.382 178.175 175.800 -0.012 0.000 1.086 18 F CA 0.590 58.580 58.000 -0.016 0.000 1.297 18 F CB 0.181 39.175 39.000 -0.010 0.000 1.059 18 F HN 0.591 nan 8.300 nan 0.000 0.624 19 T N -0.579 114.070 114.554 0.159 0.000 2.951 19 T HA -0.027 4.340 4.350 0.027 0.000 0.268 19 T C 0.593 175.317 174.700 0.040 0.000 1.073 19 T CA 0.979 63.130 62.100 0.086 0.000 1.134 19 T CB -0.067 68.838 68.868 0.061 0.000 0.884 19 T HN -0.183 nan 8.240 nan 0.000 0.479 20 K N 0.925 121.334 120.400 0.015 0.000 2.604 20 K HA 0.678 5.015 4.320 0.027 0.000 0.247 20 K C -0.337 176.232 176.600 -0.052 0.000 0.956 20 K CA -0.301 55.977 56.287 -0.014 0.000 0.896 20 K CB 1.821 34.312 32.500 -0.014 0.000 1.131 20 K HN 0.096 nan 8.250 nan 0.000 0.440 21 A N 0.935 123.719 122.820 -0.061 0.000 2.733 21 A HA 0.320 4.656 4.320 0.027 0.000 0.232 21 A C 0.205 177.737 177.584 -0.085 0.000 1.251 21 A CA 0.113 52.089 52.037 -0.103 0.000 1.015 21 A CB 0.628 19.529 19.000 -0.164 0.000 1.291 21 A HN 0.433 nan 8.150 nan 0.000 0.595 22 A N 0.336 123.122 122.820 -0.057 0.000 2.880 22 A HA 0.616 4.953 4.320 0.027 0.000 0.328 22 A C -0.103 177.453 177.584 -0.047 0.000 1.440 22 A CA -0.039 51.967 52.037 -0.052 0.000 1.068 22 A CB -0.228 18.751 19.000 -0.034 0.000 1.163 22 A HN 0.152 nan 8.150 nan 0.000 0.510 23 D N 0.154 120.521 120.400 -0.056 0.000 2.348 23 D HA 0.099 4.755 4.640 0.027 0.000 0.283 23 D C 1.482 177.754 176.300 -0.047 0.000 1.096 23 D CA 0.286 54.258 54.000 -0.045 0.000 0.863 23 D CB 0.379 41.153 40.800 -0.042 0.000 1.465 23 D HN 0.509 nan 8.370 nan 0.000 0.515 24 K N 0.094 120.457 120.400 -0.061 0.000 2.696 24 K HA 0.323 4.659 4.320 0.027 0.000 0.169 24 K C -0.447 176.117 176.600 -0.060 0.000 1.126 24 K CA 0.210 56.461 56.287 -0.060 0.000 1.251 24 K CB 0.128 32.584 32.500 -0.073 0.000 1.753 24 K HN -0.095 nan 8.250 nan 0.000 0.480 25 L N 0.994 122.172 121.223 -0.075 0.000 2.372 25 L HA 0.295 4.651 4.340 0.027 0.000 0.273 25 L C -1.014 175.807 176.870 -0.081 0.000 0.989 25 L CA -0.887 53.914 54.840 -0.065 0.000 0.841 25 L CB 1.730 43.757 42.059 -0.054 0.000 1.225 25 L HN 0.682 nan 8.230 nan 0.000 0.414 26 C N 4.537 123.800 119.300 -0.061 0.000 1.983 26 C HA -0.158 4.319 4.460 0.027 0.000 0.214 26 C C 0.167 175.106 174.990 -0.085 0.000 1.024 26 C CA 0.262 59.248 59.018 -0.053 0.000 3.052 26 C CB -2.487 25.234 27.740 -0.032 0.000 1.773 26 C HN 0.643 nan 8.230 nan 0.000 0.271 27 I N 0.381 120.905 120.570 -0.076 0.000 2.686 27 I HA 0.838 5.025 4.170 0.027 0.000 0.295 27 I C 0.133 176.231 176.117 -0.031 0.000 1.114 27 I CA -0.612 60.628 61.300 -0.099 0.000 1.038 27 I CB 1.775 39.690 38.000 -0.141 0.000 1.238 27 I HN 0.475 nan 8.210 nan 0.000 0.420 28 A N 3.814 126.639 122.820 0.009 0.000 3.888 28 A HA 0.665 5.002 4.320 0.027 0.000 0.158 28 A C 0.648 178.265 177.584 0.054 0.000 1.485 28 A CA 0.112 52.176 52.037 0.045 0.000 1.261 28 A CB 0.881 19.928 19.000 0.079 0.000 1.670 28 A HN 0.791 nan 8.150 nan 0.000 0.661 29 Q N -2.340 117.507 119.800 0.079 0.000 2.452 29 Q HA 0.107 4.463 4.340 0.027 0.000 0.190 29 Q C -1.090 174.974 176.000 0.106 0.000 0.710 29 Q CA 0.639 56.495 55.803 0.089 0.000 0.917 29 Q CB -0.972 27.809 28.738 0.071 0.000 1.282 29 Q HN 0.444 nan 8.270 nan 0.000 0.447 30 P HA -0.038 nan 4.420 nan 0.000 0.215 30 P C -1.792 175.561 177.300 0.089 0.000 1.157 30 P CA 1.465 64.612 63.100 0.079 0.000 0.868 30 P CB -0.984 30.752 31.700 0.059 0.000 0.788 31 P HA 0.183 nan 4.420 nan 0.000 0.236 31 P C 0.374 177.750 177.300 0.125 0.000 1.749 31 P CA 0.015 63.167 63.100 0.087 0.000 0.994 31 P CB -0.439 31.302 31.700 0.069 0.000 1.599 32 L N -0.783 120.543 121.223 0.172 0.000 2.627 32 L HA 0.162 4.518 4.340 0.027 0.000 0.232 32 L C 1.325 178.299 176.870 0.172 0.000 1.150 32 L CA 0.882 55.857 54.840 0.224 0.000 0.917 32 L CB -0.113 42.070 42.059 0.206 0.000 1.104 32 L HN -0.076 nan 8.230 nan 0.000 0.445 33 S N -1.827 113.939 115.700 0.109 0.000 3.056 33 S HA 0.155 4.642 4.470 0.027 0.000 0.255 33 S C 1.760 176.374 174.600 0.024 0.000 1.079 33 S CA -0.327 57.922 58.200 0.081 0.000 0.810 33 S CB 0.143 63.388 63.200 0.075 0.000 0.810 33 S HN 0.292 nan 8.310 nan 0.000 0.477 34 R N 1.502 122.005 120.500 0.005 0.000 2.120 34 R HA 0.025 4.381 4.340 0.027 0.000 0.234 34 R C 2.050 178.305 176.300 -0.076 0.000 1.123 34 R CA 1.033 57.116 56.100 -0.029 0.000 0.975 34 R CB -0.135 30.155 30.300 -0.016 0.000 0.866 34 R HN 0.313 nan 8.270 nan 0.000 0.446 35 Q N 0.037 119.768 119.800 -0.116 0.000 2.187 35 Q HA -0.027 4.330 4.340 0.027 0.000 0.199 35 Q C 2.080 178.003 176.000 -0.129 0.000 0.957 35 Q CA 0.905 56.593 55.803 -0.191 0.000 0.857 35 Q CB 0.207 28.567 28.738 -0.630 0.000 0.929 35 Q HN 0.344 nan 8.270 nan 0.000 0.453 36 I N 0.672 121.217 120.570 -0.042 0.000 2.480 36 I HA -0.150 4.036 4.170 0.027 0.000 0.251 36 I C 2.036 178.117 176.117 -0.060 0.000 1.124 36 I CA 0.822 62.134 61.300 0.020 0.000 1.444 36 I CB -0.873 37.205 38.000 0.130 0.000 1.098 36 I HN 0.161 nan 8.210 nan 0.000 0.428 37 Q N 1.074 120.834 119.800 -0.065 0.000 2.167 37 Q HA -0.132 4.224 4.340 0.027 0.000 0.202 37 Q C 1.912 177.834 176.000 -0.130 0.000 0.970 37 Q CA 1.100 56.858 55.803 -0.076 0.000 0.855 37 Q CB -0.613 28.098 28.738 -0.045 0.000 0.911 37 Q HN 0.505 nan 8.270 nan 0.000 0.438 38 N N 0.915 119.493 118.700 -0.204 0.000 2.104 38 N HA -0.148 4.609 4.740 0.027 0.000 0.190 38 N C 1.772 177.096 175.510 -0.309 0.000 1.024 38 N CA 0.725 53.610 53.050 -0.275 0.000 0.853 38 N CB -0.479 37.761 38.487 -0.412 0.000 1.008 38 N HN 0.165 nan 8.380 nan 0.000 0.424 39 L N 1.281 122.273 121.223 -0.385 0.000 2.017 39 L HA -0.124 4.232 4.340 0.027 0.000 0.208 39 L C 1.836 178.602 176.870 -0.174 0.000 1.073 39 L CA 1.689 56.385 54.840 -0.240 0.000 0.745 39 L CB -0.417 41.550 42.059 -0.154 0.000 0.894 39 L HN 0.175 nan 8.230 nan 0.000 0.432 40 E N -0.300 119.798 120.200 -0.170 0.000 1.987 40 E HA -0.153 4.214 4.350 0.027 0.000 0.200 40 E C 0.496 177.029 176.600 -0.111 0.000 0.990 40 E CA 1.041 57.349 56.400 -0.154 0.000 0.859 40 E CB -0.250 29.381 29.700 -0.115 0.000 0.805 40 E HN 0.456 nan 8.360 nan 0.000 0.499 41 E N 1.148 121.298 120.200 -0.085 0.000 1.775 41 E HA -0.003 4.363 4.350 0.027 0.000 0.266 41 E C 0.262 176.826 176.600 -0.059 0.000 1.191 41 E CA 0.133 56.496 56.400 -0.062 0.000 1.048 41 E CB 0.536 30.209 29.700 -0.046 0.000 1.081 41 E HN 0.287 nan 8.360 nan 0.000 0.434 42 E N 1.837 122.003 120.200 -0.056 0.000 3.777 42 E HA 0.043 4.410 4.350 0.027 0.000 0.247 42 E C 1.170 177.754 176.600 -0.027 0.000 1.256 42 E CA -0.054 56.320 56.400 -0.042 0.000 1.786 42 E CB 0.109 29.778 29.700 -0.052 0.000 1.722 42 E HN 0.304 nan 8.360 nan 0.000 0.810 43 L N 0.089 121.296 121.223 -0.026 0.000 2.416 43 L HA 0.366 4.722 4.340 0.027 0.000 0.216 43 L C 0.628 177.487 176.870 -0.017 0.000 1.098 43 L CA 0.818 55.651 54.840 -0.012 0.000 0.840 43 L CB 1.059 43.120 42.059 0.003 0.000 0.981 43 L HN 0.469 nan 8.230 nan 0.000 0.462 44 G N 1.334 110.114 108.800 -0.033 0.000 2.678 44 G HA2 -0.041 3.936 3.960 0.027 0.000 0.175 44 G HA3 -0.041 3.936 3.960 0.027 0.000 0.175 44 G C -0.477 174.394 174.900 -0.048 0.000 1.078 44 G CA -0.211 44.868 45.100 -0.035 0.000 0.864 44 G HN 0.211 nan 8.290 nan 0.000 0.521 45 I N -3.320 117.203 120.570 -0.079 0.000 3.074 45 I HA 0.935 5.121 4.170 0.027 0.000 0.310 45 I C -0.642 175.406 176.117 -0.115 0.000 1.153 45 I CA -1.535 59.700 61.300 -0.107 0.000 0.993 45 I CB 2.355 40.247 38.000 -0.180 0.000 1.237 45 I HN 0.038 nan 8.210 nan 0.000 0.443 46 Q N 2.364 122.101 119.800 -0.105 0.000 2.263 46 Q HA 0.535 4.891 4.340 0.027 0.000 0.262 46 Q C -0.815 175.147 176.000 -0.063 0.000 0.984 46 Q CA -0.499 55.257 55.803 -0.078 0.000 0.813 46 Q CB 2.836 31.553 28.738 -0.035 0.000 1.299 46 Q HN 0.687 nan 8.270 nan 0.000 0.428 47 L N 1.095 122.283 121.223 -0.060 0.000 2.597 47 L HA 0.360 4.716 4.340 0.027 0.000 0.188 47 L C 0.534 177.487 176.870 0.138 0.000 1.333 47 L CA -0.299 54.542 54.840 0.001 0.000 1.543 47 L CB -0.069 41.919 42.059 -0.119 0.000 1.504 47 L HN 0.393 nan 8.230 nan 0.000 0.813 48 L N 0.264 121.634 121.223 0.245 0.000 2.476 48 L HA 0.116 4.473 4.340 0.027 0.000 0.255 48 L C 0.204 177.149 176.870 0.125 0.000 1.218 48 L CA -0.003 54.955 54.840 0.196 0.000 0.819 48 L CB 0.278 42.449 42.059 0.185 0.000 1.119 48 L HN 0.303 nan 8.230 nan 0.000 0.485 49 E N 0.617 120.876 120.200 0.099 0.000 2.231 49 E HA 0.323 4.690 4.350 0.027 0.000 0.277 49 E C -0.968 175.683 176.600 0.085 0.000 0.999 49 E CA -0.815 55.629 56.400 0.074 0.000 0.827 49 E CB 1.588 31.320 29.700 0.052 0.000 1.101 49 E HN 0.304 nan 8.360 nan 0.000 0.393 50 R N 0.499 121.034 120.500 0.058 0.000 2.287 50 R HA 0.469 4.825 4.340 0.027 0.000 0.316 50 R C -0.377 175.912 176.300 -0.019 0.000 1.050 50 R CA -0.351 55.768 56.100 0.032 0.000 0.983 50 R CB 1.513 31.820 30.300 0.013 0.000 1.140 50 R HN 0.611 nan 8.270 nan 0.000 0.528 51 G N 1.362 110.149 108.800 -0.022 0.000 3.112 51 G HA2 -0.026 3.951 3.960 0.027 0.000 0.234 51 G HA3 -0.026 3.951 3.960 0.027 0.000 0.234 51 G C -0.346 174.564 174.900 0.016 0.000 3.847 51 G CA -0.561 44.558 45.100 0.033 0.000 0.449 51 G HN 0.500 nan 8.290 nan 0.000 0.332 52 S N 0.807 116.518 115.700 0.020 0.000 2.633 52 S HA 0.638 5.125 4.470 0.027 0.000 0.257 52 S C 0.429 175.054 174.600 0.042 0.000 1.265 52 S CA -0.469 57.739 58.200 0.012 0.000 0.980 52 S CB 1.082 64.285 63.200 0.005 0.000 1.017 52 S HN 0.620 nan 8.310 nan 0.000 0.577 53 R N 1.532 122.049 120.500 0.029 0.000 2.265 53 R HA 0.537 4.894 4.340 0.027 0.000 0.328 53 R C -2.111 174.201 176.300 0.020 0.000 0.969 53 R CA -1.385 54.737 56.100 0.036 0.000 0.832 53 R CB 0.422 30.741 30.300 0.031 0.000 1.139 53 R HN 0.599 nan 8.270 nan 0.000 0.457 54 P HA 0.304 nan 4.420 nan 0.000 0.332 54 P C -0.701 176.611 177.300 0.020 0.000 1.298 54 P CA -0.699 62.413 63.100 0.021 0.000 0.755 54 P CB 0.528 32.229 31.700 0.002 0.000 1.465 55 V N -0.043 119.873 119.914 0.003 0.000 2.465 55 V HA 0.302 4.438 4.120 0.027 0.000 0.279 55 V C 0.503 176.576 176.094 -0.035 0.000 1.045 55 V CA -0.374 61.920 62.300 -0.009 0.000 0.938 55 V CB 0.464 32.260 31.823 -0.046 0.000 0.986 55 V HN 0.452 nan 8.190 nan 0.000 0.467 56 K N 2.850 123.236 120.400 -0.023 0.000 2.207 56 K HA 0.529 4.865 4.320 0.027 0.000 0.255 56 K C 0.099 176.677 176.600 -0.037 0.000 0.941 56 K CA -0.508 55.758 56.287 -0.036 0.000 0.825 56 K CB 1.566 34.054 32.500 -0.019 0.000 1.119 56 K HN 0.854 nan 8.250 nan 0.000 0.430 57 T N -0.011 114.502 114.554 -0.068 0.000 2.919 57 T HA 0.084 4.450 4.350 0.027 0.000 0.302 57 T C 0.335 175.047 174.700 0.020 0.000 1.031 57 T CA -0.554 61.522 62.100 -0.040 0.000 1.127 57 T CB 1.282 70.053 68.868 -0.162 0.000 0.952 57 T HN 0.530 nan 8.240 nan 0.000 0.540 58 T N 2.327 116.951 114.554 0.117 0.000 2.859 58 T HA 0.452 4.819 4.350 0.027 0.000 0.281 58 T C -1.671 173.138 174.700 0.183 0.000 1.005 58 T CA -2.152 60.024 62.100 0.127 0.000 1.025 58 T CB 0.877 69.822 68.868 0.129 0.000 0.977 58 T HN 0.316 nan 8.240 nan 0.000 0.458 59 P HA -0.145 nan 4.420 nan 0.000 0.216 59 P C 0.998 178.412 177.300 0.189 0.000 1.167 59 P CA 1.471 64.659 63.100 0.146 0.000 0.914 59 P CB 0.203 31.955 31.700 0.087 0.000 0.793 60 E N -1.386 118.907 120.200 0.155 0.000 2.107 60 E HA -0.020 4.347 4.350 0.027 0.000 0.191 60 E C 2.227 178.967 176.600 0.233 0.000 0.982 60 E CA 1.445 57.940 56.400 0.158 0.000 0.809 60 E CB -1.193 28.557 29.700 0.083 0.000 0.756 60 E HN 0.263 nan 8.360 nan 0.000 0.459 61 G N -0.576 108.374 108.800 0.250 0.000 2.603 61 G HA2 -0.208 3.768 3.960 0.027 0.000 0.214 61 G HA3 -0.208 3.768 3.960 0.027 0.000 0.214 61 G C 1.336 176.547 174.900 0.520 0.000 1.140 61 G CA 0.333 45.636 45.100 0.339 0.000 0.800 61 G HN 0.318 nan 8.290 nan 0.000 0.533 62 H N -0.576 118.710 119.070 0.360 0.000 2.428 62 H HA -0.012 4.561 4.556 0.028 0.000 0.296 62 H C 1.991 177.579 175.328 0.433 0.000 1.062 62 H CA 0.816 57.094 56.048 0.383 0.000 1.350 62 H CB 0.011 29.933 29.762 0.267 0.000 1.403 62 H HN 0.318 nan 8.280 nan 0.000 0.533 63 F N 0.567 120.603 119.950 0.144 0.000 2.234 63 F HA -0.135 4.409 4.527 0.028 0.000 0.299 63 F C 2.031 177.908 175.800 0.128 0.000 1.087 63 F CA 0.853 58.885 58.000 0.053 0.000 1.340 63 F CB -0.751 38.294 39.000 0.075 0.000 1.031 63 F HN 0.076 nan 8.300 nan 0.000 0.500 64 F N -0.786 119.179 119.950 0.024 0.000 2.365 64 F HA -0.173 4.370 4.527 0.027 0.000 0.300 64 F C 2.089 177.919 175.800 0.051 0.000 1.090 64 F CA 1.247 59.209 58.000 -0.064 0.000 1.408 64 F CB -0.589 38.355 39.000 -0.093 0.000 1.060 64 F HN 0.155 nan 8.300 nan 0.000 0.534 65 Y N 0.528 120.943 120.300 0.192 0.000 2.395 65 Y HA -0.073 4.493 4.550 0.027 0.000 0.293 65 Y C 2.220 178.074 175.900 -0.077 0.000 1.123 65 Y CA 1.405 59.616 58.100 0.185 0.000 1.227 65 Y CB -0.480 38.138 38.460 0.262 0.000 1.012 65 Y HN 0.117 nan 8.280 nan 0.000 0.552 66 Q N -1.639 117.964 119.800 -0.329 0.000 2.096 66 Q HA -0.184 4.173 4.340 0.027 0.000 0.197 66 Q C 1.590 177.361 176.000 -0.383 0.000 0.964 66 Q CA 1.439 56.995 55.803 -0.413 0.000 0.838 66 Q CB -0.263 28.284 28.738 -0.317 0.000 0.906 66 Q HN 0.570 nan 8.270 nan 0.000 0.444 67 Y N 0.202 120.110 120.300 -0.653 0.000 2.475 67 Y HA 0.084 4.650 4.550 0.028 0.000 0.289 67 Y C 1.921 177.532 175.900 -0.481 0.000 1.121 67 Y CA 0.548 58.293 58.100 -0.593 0.000 1.257 67 Y CB 0.009 38.006 38.460 -0.770 0.000 1.026 67 Y HN 0.060 nan 8.280 nan 0.000 0.555 68 A N 0.608 123.137 122.820 -0.484 0.000 1.872 68 A HA -0.098 4.238 4.320 0.027 0.000 0.214 68 A C 2.119 179.519 177.584 -0.306 0.000 1.187 68 A CA 1.578 53.358 52.037 -0.428 0.000 0.614 68 A CB -1.212 17.582 19.000 -0.343 0.000 0.826 68 A HN 0.549 nan 8.150 nan 0.000 0.442 69 I N -2.659 117.736 120.570 -0.291 0.000 2.614 69 I HA -0.098 4.088 4.170 0.027 0.000 0.258 69 I C 2.044 178.017 176.117 -0.239 0.000 1.189 69 I CA 2.081 63.236 61.300 -0.240 0.000 1.462 69 I CB -0.205 37.625 38.000 -0.283 0.000 1.092 69 I HN 0.235 nan 8.210 nan 0.000 0.442 70 K N 1.419 121.635 120.400 -0.306 0.000 2.128 70 K HA 0.052 4.389 4.320 0.027 0.000 0.202 70 K C 2.207 178.610 176.600 -0.328 0.000 1.050 70 K CA 0.626 56.737 56.287 -0.293 0.000 0.966 70 K CB 0.097 32.411 32.500 -0.310 0.000 0.759 70 K HN 0.357 nan 8.250 nan 0.000 0.454 71 L N 1.158 122.111 121.223 -0.450 0.000 2.156 71 L HA -0.072 4.284 4.340 0.027 0.000 0.208 71 L C 1.901 178.630 176.870 -0.236 0.000 1.095 71 L CA 0.745 55.346 54.840 -0.399 0.000 0.770 71 L CB 0.034 41.787 42.059 -0.510 0.000 0.914 71 L HN 0.215 nan 8.230 nan 0.000 0.439 72 L N -1.709 119.391 121.223 -0.204 0.000 2.072 72 L HA -0.163 4.193 4.340 0.027 0.000 0.205 72 L C 2.634 179.438 176.870 -0.110 0.000 1.079 72 L CA 1.191 55.954 54.840 -0.128 0.000 0.752 72 L CB -0.469 41.531 42.059 -0.099 0.000 0.906 72 L HN 0.153 nan 8.230 nan 0.000 0.436 73 S N -0.409 115.216 115.700 -0.125 0.000 2.447 73 S HA -0.130 4.357 4.470 0.027 0.000 0.233 73 S C 1.643 176.188 174.600 -0.092 0.000 1.006 73 S CA 1.077 59.217 58.200 -0.100 0.000 0.957 73 S CB -0.371 62.767 63.200 -0.104 0.000 0.773 73 S HN 0.428 nan 8.310 nan 0.000 0.507 74 N N 0.119 118.753 118.700 -0.111 0.000 2.142 74 N HA -0.098 4.659 4.740 0.027 0.000 0.186 74 N C 1.608 177.075 175.510 -0.071 0.000 1.023 74 N CA 1.545 54.538 53.050 -0.094 0.000 0.852 74 N CB -0.030 38.388 38.487 -0.116 0.000 0.998 74 N HN 0.253 nan 8.380 nan 0.000 0.424 75 V N 0.980 120.852 119.914 -0.070 0.000 2.427 75 V HA -0.160 3.976 4.120 0.027 0.000 0.248 75 V C 1.453 177.521 176.094 -0.043 0.000 1.051 75 V CA 1.536 63.805 62.300 -0.052 0.000 1.048 75 V CB -0.373 31.421 31.823 -0.049 0.000 0.666 75 V HN 0.245 nan 8.190 nan 0.000 0.456 76 D N -0.757 119.615 120.400 -0.046 0.000 2.347 76 D HA -0.102 4.555 4.640 0.027 0.000 0.215 76 D C 2.147 178.425 176.300 -0.036 0.000 0.976 76 D CA 0.713 54.690 54.000 -0.038 0.000 0.884 76 D CB 0.235 41.011 40.800 -0.039 0.000 0.915 76 D HN 0.561 nan 8.370 nan 0.000 0.526 77 Q N -0.302 119.473 119.800 -0.042 0.000 2.134 77 Q HA 0.028 4.385 4.340 0.027 0.000 0.195 77 Q C 1.916 177.897 176.000 -0.031 0.000 0.958 77 Q CA 0.420 56.201 55.803 -0.037 0.000 0.840 77 Q CB 0.249 28.961 28.738 -0.044 0.000 0.918 77 Q HN 0.173 nan 8.270 nan 0.000 0.467 78 M N 0.478 120.059 119.600 -0.033 0.000 2.506 78 M HA 0.091 4.587 4.480 0.027 0.000 0.260 78 M C 0.206 176.493 176.300 -0.022 0.000 1.104 78 M CA 0.219 55.503 55.300 -0.027 0.000 1.112 78 M CB 0.750 33.333 32.600 -0.029 0.000 1.401 78 M HN -0.087 nan 8.290 nan 0.000 0.473 79 V N 0.613 120.513 119.914 -0.023 0.000 2.465 79 V HA 0.221 4.358 4.120 0.027 0.000 0.279 79 V C 0.818 176.902 176.094 -0.018 0.000 1.045 79 V CA 0.156 62.445 62.300 -0.019 0.000 0.938 79 V CB 1.412 33.224 31.823 -0.019 0.000 0.986 79 V HN 0.613 nan 8.190 nan 0.000 0.467 80 S N 2.526 118.218 115.700 -0.014 0.000 1.565 80 S HA -0.247 4.239 4.470 0.027 0.000 0.246 80 S C 1.035 175.628 174.600 -0.011 0.000 0.839 80 S CA 1.316 59.509 58.200 -0.012 0.000 1.251 80 S CB -1.064 62.128 63.200 -0.014 0.000 1.483 80 S HN 0.780 nan 8.310 nan 0.000 0.514 81 M N 1.985 121.577 119.600 -0.013 0.000 2.288 81 M HA 0.095 4.591 4.480 0.027 0.000 0.266 81 M C 1.724 178.019 176.300 -0.009 0.000 1.072 81 M CA 2.201 57.494 55.300 -0.012 0.000 1.132 81 M CB -0.439 32.152 32.600 -0.015 0.000 1.386 81 M HN 0.408 nan 8.290 nan 0.000 0.432 82 T N -0.764 113.784 114.554 -0.010 0.000 3.023 82 T HA -0.047 4.320 4.350 0.027 0.000 0.266 82 T C 1.629 176.327 174.700 -0.005 0.000 1.093 82 T CA 1.060 63.156 62.100 -0.007 0.000 1.129 82 T CB -0.115 68.748 68.868 -0.008 0.000 0.899 82 T HN 0.215 nan 8.240 nan 0.000 0.491 83 K N 2.146 122.543 120.400 -0.005 0.000 2.147 83 K HA 0.026 4.363 4.320 0.027 0.000 0.205 83 K C 1.824 178.423 176.600 -0.001 0.000 1.049 83 K CA 1.011 57.296 56.287 -0.003 0.000 0.936 83 K CB -0.233 32.265 32.500 -0.004 0.000 0.722 83 K HN 0.151 nan 8.250 nan 0.000 0.446 84 R N 0.681 121.180 120.500 -0.002 0.000 2.416 84 R HA 0.005 4.361 4.340 0.027 0.000 0.205 84 R C -0.280 176.020 176.300 0.001 0.000 1.150 84 R CA 0.338 56.438 56.100 -0.000 0.000 1.139 84 R CB -0.459 29.839 30.300 -0.002 0.000 0.861 84 R HN 0.185 nan 8.270 nan 0.000 0.480 85 I N -0.583 119.988 120.570 0.002 0.000 2.533 85 I HA 0.498 4.685 4.170 0.027 0.000 0.290 85 I C -0.476 175.644 176.117 0.005 0.000 1.056 85 I CA -1.083 60.218 61.300 0.003 0.000 1.057 85 I CB 1.775 39.776 38.000 0.002 0.000 1.240 85 I HN -0.176 nan 8.210 nan 0.000 0.423 86 A N 4.000 126.823 122.820 0.006 0.000 2.393 86 A HA 0.781 5.118 4.320 0.027 0.000 0.306 86 A C -0.282 177.306 177.584 0.006 0.000 1.050 86 A CA -0.535 51.506 52.037 0.007 0.000 0.724 86 A CB 1.631 20.637 19.000 0.010 0.000 1.248 86 A HN 0.785 nan 8.150 nan 0.000 0.424 87 S N 0.867 116.570 115.700 0.006 0.000 2.462 87 S HA 0.504 4.990 4.470 0.027 0.000 0.294 87 S C 0.417 175.018 174.600 0.002 0.000 1.144 87 S CA 0.064 58.266 58.200 0.004 0.000 1.088 87 S CB 0.875 64.078 63.200 0.006 0.000 1.009 87 S HN 1.950 nan 8.310 nan 0.000 0.484 88 V N 0.534 120.448 119.914 -0.001 0.000 3.525 88 V HA -0.290 3.847 4.120 0.027 0.000 0.200 88 V C 0.939 177.026 176.094 -0.012 0.000 0.451 88 V CA 1.497 63.794 62.300 -0.006 0.000 1.037 88 V CB -3.250 28.570 31.823 -0.005 0.000 1.164 88 V HN 1.094 nan 8.190 nan 0.000 1.195 89 E N -1.481 118.715 120.200 -0.006 0.000 3.509 89 E HA -0.291 4.075 4.350 0.027 0.000 0.270 89 E C 0.528 177.119 176.600 -0.014 0.000 1.485 89 E CA 1.623 58.020 56.400 -0.006 0.000 2.150 89 E CB -0.397 29.300 29.700 -0.006 0.000 2.030 89 E HN 0.570 nan 8.360 nan 0.000 0.478 90 K N 1.663 122.048 120.400 -0.026 0.000 2.368 90 K HA 0.185 4.522 4.320 0.027 0.000 0.282 90 K C -0.701 175.833 176.600 -0.110 0.000 1.035 90 K CA 0.611 56.865 56.287 -0.055 0.000 0.973 90 K CB 0.612 33.077 32.500 -0.059 0.000 0.957 90 K HN 0.366 nan 8.250 nan 0.000 0.474 91 T N 4.695 119.203 114.554 -0.077 0.000 2.885 91 T HA 0.528 4.895 4.350 0.027 0.000 0.285 91 T C -0.621 174.046 174.700 -0.055 0.000 1.019 91 T CA -0.705 61.357 62.100 -0.063 0.000 1.010 91 T CB 0.848 69.714 68.868 -0.003 0.000 1.022 91 T HN 0.277 nan 8.240 nan 0.000 0.466 92 I N 2.966 123.516 120.570 -0.033 0.000 2.410 92 I HA 0.384 4.570 4.170 0.027 0.000 0.286 92 I C 0.230 176.415 176.117 0.114 0.000 1.009 92 I CA -0.701 60.623 61.300 0.041 0.000 1.111 92 I CB 1.546 39.587 38.000 0.068 0.000 1.262 92 I HN 0.474 nan 8.210 nan 0.000 0.443 93 R N 6.701 127.285 120.500 0.141 0.000 2.312 93 R HA 0.736 5.092 4.340 0.027 0.000 0.311 93 R C -0.739 175.697 176.300 0.227 0.000 1.004 93 R CA -0.608 55.628 56.100 0.226 0.000 0.902 93 R CB 2.057 32.498 30.300 0.234 0.000 1.073 93 R HN 0.474 nan 8.270 nan 0.000 0.457 94 I N 1.571 122.325 120.570 0.308 0.000 2.478 94 I HA 0.308 4.495 4.170 0.027 0.000 0.287 94 I C 0.275 176.661 176.117 0.449 0.000 1.042 94 I CA -0.687 60.814 61.300 0.334 0.000 1.067 94 I CB 2.253 40.451 38.000 0.329 0.000 1.233 94 I HN 0.684 nan 8.210 nan 0.000 0.431 95 G N 5.592 114.616 108.800 0.372 0.000 2.412 95 G HA2 0.781 4.758 3.960 0.027 0.000 0.318 95 G HA3 0.781 4.758 3.960 0.027 0.000 0.318 95 G C -1.148 174.032 174.900 0.466 0.000 1.146 95 G CA -0.305 44.984 45.100 0.314 0.000 0.882 95 G HN 0.578 nan 8.290 nan 0.000 0.501 96 F N -0.911 119.168 119.950 0.215 0.000 2.703 96 F HA 0.586 5.135 4.527 0.037 0.000 0.308 96 F C -1.165 174.715 175.800 0.133 0.000 1.126 96 F CA -1.524 56.602 58.000 0.209 0.000 0.959 96 F CB 1.145 40.230 39.000 0.143 0.000 1.297 96 F HN 0.409 nan 8.300 nan 0.000 0.441 97 V N 2.997 123.077 119.914 0.277 0.000 2.461 97 V HA 0.359 4.496 4.120 0.027 0.000 0.275 97 V C 1.341 177.591 176.094 0.261 0.000 1.047 97 V CA 0.609 63.011 62.300 0.170 0.000 0.955 97 V CB 0.901 32.827 31.823 0.171 0.000 0.988 97 V HN 1.152 nan 8.190 nan 0.000 0.471 98 G N 3.269 112.168 108.800 0.166 0.000 2.507 98 G HA2 -0.310 3.667 3.960 0.027 0.000 0.221 98 G HA3 -0.310 3.667 3.960 0.027 0.000 0.221 98 G C 1.807 176.780 174.900 0.123 0.000 1.119 98 G CA 1.359 46.572 45.100 0.187 0.000 0.751 98 G HN 0.804 nan 8.290 nan 0.000 0.574 99 S N 0.038 115.828 115.700 0.150 0.000 2.420 99 S HA -0.070 4.417 4.470 0.027 0.000 0.237 99 S C 2.307 176.987 174.600 0.133 0.000 1.023 99 S CA 1.257 59.554 58.200 0.161 0.000 0.991 99 S CB -0.256 62.974 63.200 0.051 0.000 0.792 99 S HN 0.380 nan 8.310 nan 0.000 0.488 100 L N 0.523 121.800 121.223 0.090 0.000 2.313 100 L HA 0.085 4.442 4.340 0.027 0.000 0.214 100 L C 2.166 178.978 176.870 -0.097 0.000 1.119 100 L CA 0.459 55.314 54.840 0.024 0.000 0.809 100 L CB -0.454 41.629 42.059 0.040 0.000 0.933 100 L HN 0.351 nan 8.230 nan 0.000 0.449 101 L N -1.104 120.003 121.223 -0.194 0.000 2.261 101 L HA -0.202 4.154 4.340 0.027 0.000 0.216 101 L C 1.852 178.474 176.870 -0.413 0.000 1.114 101 L CA 1.232 55.845 54.840 -0.378 0.000 0.777 101 L CB -0.468 41.300 42.059 -0.486 0.000 0.910 101 L HN 0.181 nan 8.230 nan 0.000 0.440 102 F N -0.467 119.449 119.950 -0.057 0.000 2.797 102 F HA 0.183 4.724 4.527 0.023 0.000 0.302 102 F C 1.751 177.506 175.800 -0.075 0.000 1.130 102 F CA 0.112 58.072 58.000 -0.066 0.000 1.387 102 F CB -0.598 38.363 39.000 -0.066 0.000 1.107 102 F HN -0.055 nan 8.300 nan 0.000 0.577 103 G N -0.228 108.595 108.800 0.038 0.000 2.945 103 G HA2 0.338 4.314 3.960 0.027 0.000 0.156 103 G HA3 0.338 4.314 3.960 0.027 0.000 0.156 103 G C 0.640 175.515 174.900 -0.041 0.000 1.375 103 G CA -0.477 44.629 45.100 0.010 0.000 1.039 103 G HN 0.087 nan 8.290 nan 0.000 0.586 104 L N 0.380 121.582 121.223 -0.035 0.000 2.591 104 L HA 0.182 4.538 4.340 0.027 0.000 0.228 104 L C 2.365 179.178 176.870 -0.093 0.000 1.133 104 L CA -0.181 54.630 54.840 -0.050 0.000 0.880 104 L CB -0.018 42.045 42.059 0.006 0.000 1.033 104 L HN 0.303 nan 8.230 nan 0.000 0.450 105 L N 1.320 122.445 121.223 -0.164 0.000 1.976 105 L HA -0.059 4.298 4.340 0.027 0.000 0.209 105 L C -0.442 176.258 176.870 -0.282 0.000 1.071 105 L CA 2.188 56.846 54.840 -0.304 0.000 0.746 105 L CB -1.333 40.467 42.059 -0.431 0.000 0.890 105 L HN 0.064 nan 8.230 nan 0.000 0.432 106 P HA -0.224 nan 4.420 nan 0.000 0.215 106 P C 1.477 178.710 177.300 -0.113 0.000 1.157 106 P CA 1.910 64.886 63.100 -0.207 0.000 0.874 106 P CB -0.247 31.337 31.700 -0.192 0.000 0.790 107 R N 0.251 120.687 120.500 -0.107 0.000 2.096 107 R HA -0.159 4.197 4.340 0.027 0.000 0.240 107 R C 2.098 178.396 176.300 -0.004 0.000 1.139 107 R CA 1.932 57.991 56.100 -0.069 0.000 0.952 107 R CB -1.305 28.932 30.300 -0.104 0.000 0.854 107 R HN 0.115 nan 8.270 nan 0.000 0.436 108 I N 0.901 121.451 120.570 -0.034 0.000 2.127 108 I HA -0.309 3.878 4.170 0.027 0.000 0.241 108 I C 2.261 178.396 176.117 0.030 0.000 1.075 108 I CA 1.086 62.383 61.300 -0.004 0.000 1.334 108 I CB -0.333 37.633 38.000 -0.057 0.000 1.040 108 I HN 0.226 nan 8.210 nan 0.000 0.405 109 I N 0.394 120.948 120.570 -0.027 0.000 2.194 109 I HA -0.357 3.830 4.170 0.027 0.000 0.246 109 I C 2.604 178.786 176.117 0.108 0.000 1.093 109 I CA 1.949 63.271 61.300 0.037 0.000 1.355 109 I CB -1.701 36.264 38.000 -0.058 0.000 1.046 109 I HN 0.370 nan 8.210 nan 0.000 0.413 110 H N 0.456 119.518 119.070 -0.013 0.000 2.353 110 H HA -0.214 4.357 4.556 0.027 0.000 0.298 110 H C 2.016 177.352 175.328 0.014 0.000 1.103 110 H CA 1.880 57.919 56.048 -0.014 0.000 1.293 110 H CB -0.024 29.709 29.762 -0.049 0.000 1.372 110 H HN 0.159 nan 8.280 nan 0.000 0.501 111 L N -0.606 120.680 121.223 0.105 0.000 2.095 111 L HA -0.082 4.274 4.340 0.027 0.000 0.204 111 L C 2.001 178.909 176.870 0.065 0.000 1.080 111 L CA 1.622 56.501 54.840 0.065 0.000 0.759 111 L CB -1.254 40.872 42.059 0.111 0.000 0.914 111 L HN 0.367 nan 8.230 nan 0.000 0.439 112 Y N 0.499 120.807 120.300 0.014 0.000 2.207 112 Y HA -0.290 4.276 4.550 0.027 0.000 0.287 112 Y C 2.860 178.803 175.900 0.072 0.000 1.156 112 Y CA 2.142 60.295 58.100 0.088 0.000 1.182 112 Y CB -0.230 38.300 38.460 0.116 0.000 0.979 112 Y HN 0.203 nan 8.280 nan 0.000 0.521 113 R N -0.308 120.180 120.500 -0.020 0.000 2.081 113 R HA -0.187 4.170 4.340 0.027 0.000 0.235 113 R C 2.198 178.382 176.300 -0.193 0.000 1.131 113 R CA 1.852 57.867 56.100 -0.143 0.000 0.960 113 R CB -0.041 30.167 30.300 -0.153 0.000 0.856 113 R HN 0.363 nan 8.270 nan 0.000 0.436 114 Q N -0.301 119.365 119.800 -0.224 0.000 2.083 114 Q HA -0.033 4.323 4.340 0.027 0.000 0.198 114 Q C 2.041 177.939 176.000 -0.169 0.000 0.969 114 Q CA 1.575 57.261 55.803 -0.195 0.000 0.838 114 Q CB -0.345 28.284 28.738 -0.181 0.000 0.900 114 Q HN 0.408 nan 8.270 nan 0.000 0.436 115 A N 0.952 123.648 122.820 -0.207 0.000 2.067 115 A HA -0.110 4.227 4.320 0.027 0.000 0.219 115 A C 0.571 177.843 177.584 -0.521 0.000 1.158 115 A CA 0.830 52.665 52.037 -0.336 0.000 0.661 115 A CB -0.200 18.575 19.000 -0.376 0.000 0.801 115 A HN 0.275 nan 8.150 nan 0.000 0.452 116 H N -1.057 117.908 119.070 -0.174 0.000 2.348 116 H HA 0.234 4.806 4.556 0.027 0.000 0.232 116 H C -2.297 172.924 175.328 -0.179 0.000 1.419 116 H CA -1.697 54.242 56.048 -0.182 0.000 1.416 116 H CB 0.485 30.043 29.762 -0.341 0.000 1.510 116 H HN 0.311 nan 8.280 nan 0.000 0.507 117 P HA -0.048 nan 4.420 nan 0.000 0.245 117 P C 0.847 178.127 177.300 -0.033 0.000 1.212 117 P CA 0.508 63.575 63.100 -0.055 0.000 0.774 117 P CB 0.090 31.758 31.700 -0.054 0.000 0.999 118 N N 0.282 118.980 118.700 -0.003 0.000 2.216 118 N HA -0.051 4.706 4.740 0.027 0.000 0.183 118 N C 1.001 176.484 175.510 -0.045 0.000 1.017 118 N CA 0.340 53.391 53.050 0.002 0.000 0.861 118 N CB -0.687 37.837 38.487 0.062 0.000 0.986 118 N HN 0.223 nan 8.380 nan 0.000 0.428 119 L N -2.310 118.851 121.223 -0.103 0.000 2.303 119 L HA 0.554 4.910 4.340 0.027 0.000 0.266 119 L C -0.462 176.325 176.870 -0.138 0.000 1.011 119 L CA -1.311 53.428 54.840 -0.168 0.000 0.818 119 L CB 1.941 43.782 42.059 -0.364 0.000 1.326 119 L HN -0.064 nan 8.230 nan 0.000 0.435 120 R N 2.066 122.498 120.500 -0.113 0.000 2.265 120 R HA 0.569 4.926 4.340 0.027 0.000 0.314 120 R C -1.262 175.008 176.300 -0.050 0.000 1.053 120 R CA -0.402 55.658 56.100 -0.067 0.000 0.931 120 R CB 0.715 30.990 30.300 -0.041 0.000 1.024 120 R HN 0.769 nan 8.270 nan 0.000 0.457 121 I N 4.634 125.189 120.570 -0.024 0.000 2.359 121 I HA 0.209 4.395 4.170 0.027 0.000 0.284 121 I C -0.259 175.860 176.117 0.003 0.000 1.018 121 I CA -0.420 60.895 61.300 0.025 0.000 1.173 121 I CB 1.660 39.697 38.000 0.062 0.000 1.326 121 I HN 0.530 nan 8.210 nan 0.000 0.462 122 E N 7.147 127.355 120.200 0.013 0.000 2.216 122 E HA 0.619 4.986 4.350 0.027 0.000 0.279 122 E C -1.102 175.416 176.600 -0.137 0.000 0.997 122 E CA -0.732 55.608 56.400 -0.100 0.000 0.817 122 E CB 2.327 32.015 29.700 -0.021 0.000 1.096 122 E HN 0.426 nan 8.360 nan 0.000 0.393 123 L N 3.573 124.608 121.223 -0.314 0.000 2.376 123 L HA 0.416 4.773 4.340 0.027 0.000 0.275 123 L C -1.342 175.441 176.870 -0.145 0.000 0.987 123 L CA -0.720 54.110 54.840 -0.017 0.000 0.828 123 L CB 0.758 42.898 42.059 0.135 0.000 1.249 123 L HN 0.513 nan 8.230 nan 0.000 0.409 124 Y N 1.146 121.570 120.300 0.206 0.000 2.350 124 Y HA 0.334 4.897 4.550 0.021 0.000 0.338 124 Y C 0.140 175.704 175.900 -0.560 0.000 0.961 124 Y CA -0.746 57.312 58.100 -0.071 0.000 1.100 124 Y CB 1.880 40.315 38.460 -0.042 0.000 1.179 124 Y HN 0.454 nan 8.280 nan 0.000 0.454 125 E N 6.147 125.994 120.200 -0.590 0.000 2.105 125 E HA 0.365 4.731 4.350 0.027 0.000 0.285 125 E C -1.125 175.258 176.600 -0.362 0.000 1.055 125 E CA -0.218 55.620 56.400 -0.936 0.000 0.843 125 E CB 0.355 29.697 29.700 -0.598 0.000 1.067 125 E HN 0.789 nan 8.360 nan 0.000 0.398 126 M N 1.783 121.209 119.600 -0.289 0.000 2.575 126 M HA 0.575 5.071 4.480 0.027 0.000 0.284 126 M C 0.251 176.521 176.300 -0.051 0.000 1.253 126 M CA -1.137 54.097 55.300 -0.111 0.000 0.861 126 M CB 1.435 33.994 32.600 -0.067 0.000 1.733 126 M HN 0.259 nan 8.290 nan 0.000 0.462 127 G N 0.390 109.183 108.800 -0.011 0.000 2.684 127 G HA2 0.341 4.317 3.960 0.027 0.000 0.255 127 G HA3 0.341 4.317 3.960 0.027 0.000 0.255 127 G C 0.289 175.209 174.900 0.033 0.000 1.219 127 G CA -0.252 44.864 45.100 0.026 0.000 0.901 127 G HN 0.843 nan 8.290 nan 0.000 0.548 128 T N -0.103 114.482 114.554 0.051 0.000 2.857 128 T HA -0.063 4.304 4.350 0.027 0.000 0.266 128 T C 2.425 177.139 174.700 0.023 0.000 1.048 128 T CA 0.982 63.110 62.100 0.047 0.000 1.139 128 T CB -0.126 68.779 68.868 0.063 0.000 0.874 128 T HN 0.343 nan 8.240 nan 0.000 0.455 129 K N 1.377 121.789 120.400 0.021 0.000 2.009 129 K HA -0.031 4.305 4.320 0.027 0.000 0.210 129 K C 2.521 179.120 176.600 -0.001 0.000 1.049 129 K CA 1.574 57.866 56.287 0.009 0.000 0.929 129 K CB -0.627 31.880 32.500 0.012 0.000 0.714 129 K HN 0.317 nan 8.250 nan 0.000 0.440 130 A N 1.062 123.880 122.820 -0.003 0.000 1.902 130 A HA -0.205 4.131 4.320 0.027 0.000 0.217 130 A C 2.147 179.718 177.584 -0.021 0.000 1.181 130 A CA 1.598 53.625 52.037 -0.017 0.000 0.623 130 A CB -0.503 18.484 19.000 -0.023 0.000 0.818 130 A HN 0.468 nan 8.150 nan 0.000 0.443 131 Q N -0.925 118.870 119.800 -0.008 0.000 2.135 131 Q HA -0.144 4.212 4.340 0.027 0.000 0.204 131 Q C 2.193 178.184 176.000 -0.014 0.000 0.981 131 Q CA 2.003 57.803 55.803 -0.004 0.000 0.856 131 Q CB -0.349 28.401 28.738 0.019 0.000 0.902 131 Q HN 0.716 nan 8.270 nan 0.000 0.425 132 T N 0.780 115.326 114.554 -0.014 0.000 2.708 132 T HA -0.170 4.197 4.350 0.027 0.000 0.266 132 T C 1.466 176.152 174.700 -0.024 0.000 1.037 132 T CA 1.473 63.560 62.100 -0.021 0.000 1.146 132 T CB -0.188 68.668 68.868 -0.019 0.000 0.865 132 T HN 0.351 nan 8.240 nan 0.000 0.435 133 E N 0.977 121.163 120.200 -0.023 0.000 2.077 133 E HA -0.045 4.321 4.350 0.027 0.000 0.193 133 E C 2.554 179.134 176.600 -0.034 0.000 0.989 133 E CA 0.954 57.337 56.400 -0.027 0.000 0.800 133 E CB -0.213 29.471 29.700 -0.026 0.000 0.746 133 E HN 0.475 nan 8.360 nan 0.000 0.452 134 A N 1.171 123.966 122.820 -0.041 0.000 1.873 134 A HA -0.144 4.193 4.320 0.027 0.000 0.215 134 A C 2.193 179.753 177.584 -0.039 0.000 1.186 134 A CA 0.934 52.939 52.037 -0.053 0.000 0.616 134 A CB -0.657 18.300 19.000 -0.070 0.000 0.823 134 A HN 0.134 nan 8.150 nan 0.000 0.442 135 L N -0.646 120.559 121.223 -0.029 0.000 2.012 135 L HA -0.228 4.129 4.340 0.027 0.000 0.210 135 L C 2.616 179.472 176.870 -0.024 0.000 1.073 135 L CA 1.843 56.668 54.840 -0.024 0.000 0.748 135 L CB -0.334 41.708 42.059 -0.027 0.000 0.891 135 L HN 0.371 nan 8.230 nan 0.000 0.431 136 K N -0.364 120.021 120.400 -0.025 0.000 2.211 136 K HA -0.144 4.192 4.320 0.027 0.000 0.203 136 K C 1.468 178.055 176.600 -0.022 0.000 1.050 136 K CA 0.998 57.272 56.287 -0.023 0.000 0.945 136 K CB 0.049 32.536 32.500 -0.023 0.000 0.732 136 K HN 0.356 nan 8.250 nan 0.000 0.451 137 E N -0.545 119.640 120.200 -0.026 0.000 2.465 137 E HA 0.042 4.408 4.350 0.027 0.000 0.191 137 E C 0.605 177.190 176.600 -0.026 0.000 1.053 137 E CA 0.095 56.479 56.400 -0.026 0.000 0.869 137 E CB 0.578 30.259 29.700 -0.032 0.000 0.977 137 E HN 0.436 nan 8.360 nan 0.000 0.483 138 G N 1.795 110.581 108.800 -0.022 0.000 2.196 138 G HA2 -0.407 3.570 3.960 0.027 0.000 0.268 138 G HA3 -0.407 3.570 3.960 0.027 0.000 0.268 138 G C 1.029 175.917 174.900 -0.020 0.000 0.975 138 G CA 0.778 45.869 45.100 -0.015 0.000 0.648 138 G HN 0.296 nan 8.290 nan 0.000 0.538 139 R N -0.124 120.351 120.500 -0.041 0.000 2.092 139 R HA 0.174 4.531 4.340 0.027 0.000 0.231 139 R C 1.798 178.059 176.300 -0.065 0.000 1.119 139 R CA 1.579 57.636 56.100 -0.071 0.000 0.970 139 R CB -0.165 30.066 30.300 -0.116 0.000 0.864 139 R HN 0.790 nan 8.270 nan 0.000 0.440 140 I N -3.614 116.936 120.570 -0.034 0.000 3.067 140 I HA 0.323 4.510 4.170 0.027 0.000 0.312 140 I C -0.366 175.770 176.117 0.030 0.000 1.073 140 I CA -0.855 60.459 61.300 0.023 0.000 1.016 140 I CB 2.057 40.086 38.000 0.049 0.000 1.227 140 I HN -0.237 nan 8.210 nan 0.000 0.456 141 D N 1.713 122.146 120.400 0.056 0.000 2.423 141 D HA 0.411 5.068 4.640 0.027 0.000 0.208 141 D C 0.261 176.569 176.300 0.013 0.000 1.068 141 D CA 0.454 54.478 54.000 0.041 0.000 0.860 141 D CB 1.437 42.276 40.800 0.065 0.000 0.992 141 D HN 0.688 nan 8.370 nan 0.000 0.504 142 A N 0.042 122.869 122.820 0.011 0.000 2.605 142 A HA 0.656 4.992 4.320 0.027 0.000 0.294 142 A C -0.689 176.860 177.584 -0.058 0.000 1.062 142 A CA -0.340 51.655 52.037 -0.070 0.000 0.682 142 A CB 1.766 20.701 19.000 -0.108 0.000 1.278 142 A HN 0.031 nan 8.150 nan 0.000 0.410 143 G N -0.146 108.546 108.800 -0.180 0.000 2.620 143 G HA2 0.690 4.667 3.960 0.027 0.000 0.301 143 G HA3 0.690 4.667 3.960 0.027 0.000 0.301 143 G C -1.411 173.341 174.900 -0.247 0.000 1.347 143 G CA -0.503 44.553 45.100 -0.073 0.000 0.971 143 G HN 0.498 nan 8.290 nan 0.000 0.488 144 F N 0.479 120.523 119.950 0.156 0.000 2.495 144 F HA 0.812 5.354 4.527 0.025 0.000 0.327 144 F C 0.789 176.690 175.800 0.167 0.000 1.103 144 F CA -0.218 57.880 58.000 0.162 0.000 0.949 144 F CB 2.861 41.960 39.000 0.165 0.000 1.142 144 F HN 0.787 nan 8.300 nan 0.000 0.457 145 G N 1.735 110.731 108.800 0.327 0.000 2.600 145 G HA2 0.393 4.369 3.960 0.027 0.000 0.293 145 G HA3 0.393 4.369 3.960 0.027 0.000 0.293 145 G C -0.368 174.682 174.900 0.249 0.000 1.408 145 G CA -0.715 44.537 45.100 0.253 0.000 0.782 145 G HN 0.375 nan 8.290 nan 0.000 0.482 146 R N -1.258 119.364 120.500 0.203 0.000 2.195 146 R HA 0.237 4.594 4.340 0.027 0.000 0.197 146 R C 0.814 177.254 176.300 0.234 0.000 0.990 146 R CA 0.449 56.632 56.100 0.139 0.000 1.048 146 R CB -0.361 29.975 30.300 0.059 0.000 0.997 146 R HN 0.539 nan 8.270 nan 0.000 0.502 147 L N -0.221 121.151 121.223 0.247 0.000 2.333 147 L HA 0.616 4.972 4.340 0.027 0.000 0.269 147 L C -0.619 176.299 176.870 0.080 0.000 1.010 147 L CA -1.343 53.639 54.840 0.236 0.000 0.818 147 L CB 1.430 43.589 42.059 0.167 0.000 1.306 147 L HN -0.335 nan 8.230 nan 0.000 0.430 148 K N 1.712 122.069 120.400 -0.072 0.000 2.414 148 K HA 0.391 4.728 4.320 0.027 0.000 0.272 148 K C -0.746 175.756 176.600 -0.163 0.000 0.993 148 K CA 0.395 56.481 56.287 -0.334 0.000 0.964 148 K CB 0.521 32.859 32.500 -0.270 0.000 0.925 148 K HN 0.453 nan 8.250 nan 0.000 0.487 149 I N 1.226 121.684 120.570 -0.187 0.000 2.330 149 I HA 0.080 4.266 4.170 0.027 0.000 0.289 149 I C -0.073 175.989 176.117 -0.092 0.000 1.001 149 I CA -0.498 60.741 61.300 -0.102 0.000 1.193 149 I CB 1.825 39.773 38.000 -0.087 0.000 1.345 149 I HN 0.443 nan 8.210 nan 0.000 0.461 150 S N 5.543 121.207 115.700 -0.060 0.000 2.416 150 S HA 0.249 4.735 4.470 0.027 0.000 0.287 150 S C -0.670 173.906 174.600 -0.039 0.000 1.139 150 S CA -0.013 58.158 58.200 -0.047 0.000 1.058 150 S CB -0.207 62.973 63.200 -0.032 0.000 0.967 150 S HN 0.645 nan 8.310 nan 0.000 0.495 151 D N 5.157 125.532 120.400 -0.042 0.000 2.127 151 D HA 0.129 4.785 4.640 0.027 0.000 0.167 151 D C -2.179 174.099 176.300 -0.036 0.000 1.210 151 D CA -0.710 53.269 54.000 -0.035 0.000 0.976 151 D CB 1.292 42.072 40.800 -0.034 0.000 1.975 151 D HN 0.255 nan 8.370 nan 0.000 0.527 152 P HA -0.103 nan 4.420 nan 0.000 0.222 152 P C 0.996 178.278 177.300 -0.030 0.000 1.142 152 P CA 0.633 63.715 63.100 -0.030 0.000 0.788 152 P CB 0.225 31.911 31.700 -0.024 0.000 0.767 153 A N -1.436 121.366 122.820 -0.029 0.000 2.238 153 A HA 0.145 4.481 4.320 0.027 0.000 0.208 153 A C 0.978 178.542 177.584 -0.034 0.000 1.177 153 A CA 0.416 52.436 52.037 -0.029 0.000 0.804 153 A CB -0.622 18.363 19.000 -0.025 0.000 0.823 153 A HN 0.157 nan 8.150 nan 0.000 0.482 154 I N -0.701 119.845 120.570 -0.040 0.000 2.569 154 I HA 0.384 4.570 4.170 0.027 0.000 0.296 154 I C -0.293 175.791 176.117 -0.055 0.000 1.028 154 I CA -0.675 60.596 61.300 -0.048 0.000 1.082 154 I CB 2.274 40.243 38.000 -0.052 0.000 1.264 154 I HN 0.005 nan 8.210 nan 0.000 0.429 155 K N 5.786 126.150 120.400 -0.059 0.000 2.235 155 K HA 0.596 4.932 4.320 0.027 0.000 0.266 155 K C -0.786 175.772 176.600 -0.071 0.000 0.980 155 K CA -0.442 55.807 56.287 -0.063 0.000 0.849 155 K CB 1.096 33.557 32.500 -0.064 0.000 1.098 155 K HN 0.549 nan 8.250 nan 0.000 0.445 156 R N 2.057 122.515 120.500 -0.070 0.000 2.732 156 R HA 0.602 4.959 4.340 0.027 0.000 0.278 156 R C -1.005 175.297 176.300 0.003 0.000 0.976 156 R CA -0.565 55.498 56.100 -0.062 0.000 0.963 156 R CB 1.718 31.923 30.300 -0.159 0.000 1.150 156 R HN 0.787 nan 8.270 nan 0.000 0.478 157 T N 3.272 117.884 114.554 0.098 0.000 2.971 157 T HA 0.202 4.568 4.350 0.027 0.000 0.304 157 T C -1.266 173.617 174.700 0.304 0.000 1.038 157 T CA -0.680 61.511 62.100 0.153 0.000 1.007 157 T CB 1.425 70.345 68.868 0.088 0.000 1.055 157 T HN 0.368 nan 8.240 nan 0.000 0.451 158 L N 4.274 125.682 121.223 0.308 0.000 2.361 158 L HA 0.387 4.743 4.340 0.027 0.000 0.278 158 L C 0.590 177.524 176.870 0.107 0.000 1.113 158 L CA 0.066 55.011 54.840 0.175 0.000 0.849 158 L CB -0.088 42.049 42.059 0.131 0.000 1.155 158 L HN 0.754 nan 8.230 nan 0.000 0.452 159 L N 4.699 125.966 121.223 0.073 0.000 2.221 159 L HA 0.255 4.611 4.340 0.027 0.000 0.202 159 L C 0.720 177.708 176.870 0.197 0.000 1.074 159 L CA 0.244 55.147 54.840 0.106 0.000 0.795 159 L CB -0.262 41.860 42.059 0.105 0.000 0.960 159 L HN 0.759 nan 8.230 nan 0.000 0.458 160 R N -0.907 119.668 120.500 0.125 0.000 2.664 160 R HA 0.269 4.625 4.340 0.027 0.000 0.260 160 R C -1.595 174.671 176.300 -0.056 0.000 1.062 160 R CA -0.732 55.408 56.100 0.067 0.000 0.902 160 R CB 0.872 31.233 30.300 0.101 0.000 1.258 160 R HN -0.203 nan 8.270 nan 0.000 0.465 161 N N 1.920 120.569 118.700 -0.085 0.000 2.414 161 N HA 0.120 4.876 4.740 0.027 0.000 0.256 161 N C -1.126 174.318 175.510 -0.110 0.000 1.029 161 N CA -0.153 52.844 53.050 -0.088 0.000 0.948 161 N CB 1.720 40.172 38.487 -0.057 0.000 1.102 161 N HN 0.566 nan 8.380 nan 0.000 0.496 162 E N 1.608 121.760 120.200 -0.079 0.000 2.204 162 E HA 0.293 4.659 4.350 0.027 0.000 0.276 162 E C -0.568 176.013 176.600 -0.032 0.000 0.974 162 E CA -0.838 55.518 56.400 -0.074 0.000 0.815 162 E CB 1.256 30.926 29.700 -0.050 0.000 1.119 162 E HN 0.183 nan 8.360 nan 0.000 0.393 163 R N 3.328 123.801 120.500 -0.044 0.000 2.340 163 R HA 0.299 4.655 4.340 0.027 0.000 0.300 163 R C -0.772 175.534 176.300 0.009 0.000 1.069 163 R CA -0.153 55.932 56.100 -0.024 0.000 0.984 163 R CB 0.430 30.702 30.300 -0.048 0.000 1.003 163 R HN 0.513 nan 8.270 nan 0.000 0.459 164 L N 5.354 126.597 121.223 0.033 0.000 2.326 164 L HA 0.391 4.747 4.340 0.027 0.000 0.278 164 L C 0.044 176.937 176.870 0.038 0.000 1.092 164 L CA -0.088 54.794 54.840 0.070 0.000 0.810 164 L CB 1.011 43.114 42.059 0.074 0.000 1.153 164 L HN 0.537 nan 8.230 nan 0.000 0.439 165 M N 2.792 122.435 119.600 0.071 0.000 2.644 165 M HA 0.465 4.962 4.480 0.027 0.000 0.304 165 M C -0.963 175.417 176.300 0.133 0.000 1.215 165 M CA -0.941 54.405 55.300 0.076 0.000 0.871 165 M CB 2.630 35.267 32.600 0.062 0.000 1.740 165 M HN 0.136 nan 8.290 nan 0.000 0.464 166 V N 1.645 121.628 119.914 0.115 0.000 2.394 166 V HA 0.576 4.712 4.120 0.027 0.000 0.282 166 V C 0.094 176.254 176.094 0.111 0.000 1.031 166 V CA -0.788 61.572 62.300 0.100 0.000 0.881 166 V CB 1.106 32.949 31.823 0.033 0.000 0.982 166 V HN 0.919 nan 8.190 nan 0.000 0.451 167 A N 5.387 128.268 122.820 0.102 0.000 2.301 167 A HA 0.834 5.171 4.320 0.027 0.000 0.298 167 A C -0.280 177.238 177.584 -0.110 0.000 1.185 167 A CA -0.326 51.687 52.037 -0.041 0.000 0.830 167 A CB 0.964 19.978 19.000 0.023 0.000 1.112 167 A HN 1.573 nan 8.150 nan 0.000 0.508 168 V N 0.582 120.381 119.914 -0.192 0.000 3.120 168 V HA 0.583 4.719 4.120 0.027 0.000 0.303 168 V C -0.473 175.555 176.094 -0.111 0.000 1.238 168 V CA -0.888 61.314 62.300 -0.163 0.000 1.008 168 V CB 1.019 32.709 31.823 -0.222 0.000 1.064 168 V HN 1.083 nan 8.190 nan 0.000 0.434 169 H N 2.792 121.806 119.070 -0.093 0.000 2.707 169 H HA 0.644 5.216 4.556 0.027 0.000 0.359 169 H C 1.303 176.609 175.328 -0.037 0.000 1.113 169 H CA 0.851 56.864 56.048 -0.058 0.000 1.422 169 H CB 2.020 31.782 29.762 0.001 0.000 1.443 169 H HN 1.109 nan 8.280 nan 0.000 0.591 170 A N 2.818 125.185 122.820 -0.755 0.000 1.917 170 A HA -0.228 4.108 4.320 0.027 0.000 0.219 170 A C 2.197 179.667 177.584 -0.191 0.000 1.182 170 A CA 2.138 53.903 52.037 -0.453 0.000 0.633 170 A CB -1.070 17.608 19.000 -0.537 0.000 0.819 170 A HN 0.786 nan 8.150 nan 0.000 0.448 171 S N -1.288 114.371 115.700 -0.069 0.000 2.671 171 S HA 0.048 4.534 4.470 0.027 0.000 0.220 171 S C 0.578 175.257 174.600 0.131 0.000 0.951 171 S CA -0.341 57.914 58.200 0.093 0.000 0.932 171 S CB -0.575 62.733 63.200 0.179 0.000 0.777 171 S HN 0.602 nan 8.310 nan 0.000 0.508 172 H N 2.615 121.727 119.070 0.070 0.000 2.683 172 H HA 0.219 4.791 4.556 0.028 0.000 0.339 172 H C -1.906 173.432 175.328 0.017 0.000 1.081 172 H CA -1.370 54.709 56.048 0.050 0.000 1.432 172 H CB 1.442 31.233 29.762 0.048 0.000 1.462 172 H HN 0.022 nan 8.280 nan 0.000 0.557 173 P HA -0.176 nan 4.420 nan 0.000 0.217 173 P C 1.742 179.121 177.300 0.131 0.000 1.151 173 P CA 1.156 64.222 63.100 -0.057 0.000 0.849 173 P CB 0.175 31.773 31.700 -0.170 0.000 0.787 174 L N -1.342 120.136 121.223 0.425 0.000 2.265 174 L HA -0.150 4.206 4.340 0.027 0.000 0.215 174 L C 2.091 179.031 176.870 0.117 0.000 1.117 174 L CA 1.046 56.032 54.840 0.243 0.000 0.782 174 L CB -0.851 41.309 42.059 0.168 0.000 0.914 174 L HN -0.003 nan 8.230 nan 0.000 0.441 175 N N -0.362 118.408 118.700 0.117 0.000 2.459 175 N HA -0.163 4.593 4.740 0.027 0.000 0.181 175 N C 1.737 177.257 175.510 0.016 0.000 1.046 175 N CA 0.627 53.698 53.050 0.036 0.000 0.904 175 N CB 0.143 38.636 38.487 0.010 0.000 0.964 175 N HN 0.168 nan 8.380 nan 0.000 0.444 176 Q N -0.679 119.137 119.800 0.027 0.000 2.291 176 Q HA 0.025 4.381 4.340 0.027 0.000 0.206 176 Q C 0.798 176.804 176.000 0.010 0.000 0.976 176 Q CA 0.857 56.668 55.803 0.013 0.000 0.875 176 Q CB -0.098 28.649 28.738 0.016 0.000 0.927 176 Q HN 0.330 nan 8.270 nan 0.000 0.450 177 M N -0.676 118.933 119.600 0.015 0.000 2.560 177 M HA 0.153 4.649 4.480 0.027 0.000 0.297 177 M C 1.045 177.343 176.300 -0.004 0.000 1.201 177 M CA 0.150 55.454 55.300 0.006 0.000 0.973 177 M CB 0.310 32.917 32.600 0.011 0.000 1.401 177 M HN -0.061 nan 8.290 nan 0.000 0.497 178 K N -0.105 120.293 120.400 -0.004 0.000 2.097 178 K HA -0.158 4.178 4.320 0.027 0.000 0.206 178 K C 0.645 177.240 176.600 -0.009 0.000 1.049 178 K CA 1.534 57.818 56.287 -0.006 0.000 0.933 178 K CB 0.210 32.703 32.500 -0.012 0.000 0.717 178 K HN 0.266 nan 8.250 nan 0.000 0.442 179 D N -0.197 120.197 120.400 -0.010 0.000 2.333 179 D HA -0.063 4.594 4.640 0.027 0.000 0.208 179 D C 1.611 177.902 176.300 -0.015 0.000 0.984 179 D CA 0.861 54.854 54.000 -0.011 0.000 0.873 179 D CB 0.421 41.216 40.800 -0.009 0.000 0.935 179 D HN 0.139 nan 8.370 nan 0.000 0.521 180 K N 0.014 120.402 120.400 -0.019 0.000 2.273 180 K HA 0.309 4.645 4.320 0.027 0.000 0.206 180 K C 0.483 177.053 176.600 -0.051 0.000 1.072 180 K CA 1.023 57.294 56.287 -0.028 0.000 0.953 180 K CB 0.853 33.341 32.500 -0.020 0.000 1.043 180 K HN 0.060 nan 8.250 nan 0.000 0.477 181 G N 0.169 108.936 108.800 -0.054 0.000 2.428 181 G HA2 0.113 4.089 3.960 0.027 0.000 0.681 181 G HA3 0.113 4.089 3.960 0.027 0.000 0.681 181 G C -0.827 174.006 174.900 -0.111 0.000 1.340 181 G CA -0.578 44.472 45.100 -0.083 0.000 0.915 181 G HN 0.726 nan 8.290 nan 0.000 0.645 182 V N -1.651 118.197 119.914 -0.111 0.000 3.211 182 V HA 0.951 5.088 4.120 0.027 0.000 0.319 182 V C 0.454 176.410 176.094 -0.230 0.000 1.096 182 V CA -0.862 61.377 62.300 -0.102 0.000 1.029 182 V CB 1.501 33.317 31.823 -0.012 0.000 1.137 182 V HN 1.018 nan 8.190 nan 0.000 0.453 183 H N -0.188 118.874 119.070 -0.014 0.000 2.544 183 H HA 0.580 5.153 4.556 0.027 0.000 0.342 183 H C 0.912 176.206 175.328 -0.056 0.000 1.185 183 H CA -0.286 55.737 56.048 -0.041 0.000 1.264 183 H CB 1.519 31.268 29.762 -0.022 0.000 1.607 183 H HN 0.581 nan 8.280 nan 0.000 0.550 184 L N 0.261 121.483 121.223 -0.003 0.000 2.013 184 L HA -0.264 4.093 4.340 0.027 0.000 0.212 184 L C 2.125 179.045 176.870 0.083 0.000 1.073 184 L CA 1.569 56.357 54.840 -0.088 0.000 0.753 184 L CB -0.497 41.322 42.059 -0.401 0.000 0.890 184 L HN 0.658 nan 8.230 nan 0.000 0.432 185 N N 0.271 119.023 118.700 0.087 0.000 2.187 185 N HA -0.263 4.493 4.740 0.027 0.000 0.194 185 N C 1.412 176.986 175.510 0.107 0.000 1.002 185 N CA 1.786 54.896 53.050 0.101 0.000 0.882 185 N CB -0.188 38.336 38.487 0.062 0.000 1.003 185 N HN 0.344 nan 8.380 nan 0.000 0.443 186 D N -0.665 119.802 120.400 0.112 0.000 2.234 186 D HA -0.029 4.627 4.640 0.027 0.000 0.205 186 D C 1.638 178.002 176.300 0.106 0.000 0.962 186 D CA 0.557 54.618 54.000 0.101 0.000 0.855 186 D CB 0.103 40.961 40.800 0.097 0.000 0.951 186 D HN 0.433 nan 8.370 nan 0.000 0.500 187 L N 0.901 122.203 121.223 0.132 0.000 2.446 187 L HA 0.103 4.460 4.340 0.027 0.000 0.219 187 L C 2.360 179.291 176.870 0.101 0.000 1.116 187 L CA 0.175 55.097 54.840 0.137 0.000 0.844 187 L CB -0.526 41.656 42.059 0.206 0.000 0.970 187 L HN -0.012 nan 8.230 nan 0.000 0.457 188 I N -2.928 117.702 120.570 0.099 0.000 3.010 188 I HA -0.130 4.057 4.170 0.027 0.000 0.271 188 I C 1.222 177.333 176.117 -0.011 0.000 1.293 188 I CA 1.137 62.447 61.300 0.016 0.000 1.452 188 I CB -0.368 37.655 38.000 0.039 0.000 1.082 188 I HN 0.090 nan 8.210 nan 0.000 0.484 189 D N 0.855 121.267 120.400 0.021 0.000 2.301 189 D HA 0.031 4.688 4.640 0.027 0.000 0.206 189 D C 0.685 176.997 176.300 0.019 0.000 0.979 189 D CA 0.521 54.531 54.000 0.017 0.000 0.874 189 D CB 0.044 40.864 40.800 0.034 0.000 0.968 189 D HN 0.422 nan 8.370 nan 0.000 0.510 190 E N 1.507 121.727 120.200 0.034 0.000 2.360 190 E HA 0.043 4.409 4.350 0.027 0.000 0.269 190 E C 0.280 176.884 176.600 0.007 0.000 1.022 190 E CA -0.340 56.088 56.400 0.046 0.000 0.887 190 E CB 0.821 30.556 29.700 0.057 0.000 0.990 190 E HN -0.116 nan 8.360 nan 0.000 0.426 191 K N 2.724 123.135 120.400 0.017 0.000 2.437 191 K HA 0.022 4.358 4.320 0.027 0.000 0.277 191 K C -0.537 176.064 176.600 0.001 0.000 1.073 191 K CA 0.404 56.693 56.287 0.003 0.000 1.105 191 K CB -0.199 32.311 32.500 0.016 0.000 0.881 191 K HN 0.426 nan 8.250 nan 0.000 0.475 192 I N 5.959 126.517 120.570 -0.020 0.000 2.493 192 I HA 0.250 4.436 4.170 0.027 0.000 0.298 192 I C -0.424 175.706 176.117 0.021 0.000 0.998 192 I CA -1.031 60.264 61.300 -0.008 0.000 1.137 192 I CB 1.313 39.273 38.000 -0.067 0.000 1.310 192 I HN 0.399 nan 8.210 nan 0.000 0.445 193 L N 7.131 128.399 121.223 0.074 0.000 2.276 193 L HA 0.529 4.885 4.340 0.027 0.000 0.286 193 L C -0.566 176.422 176.870 0.196 0.000 1.024 193 L CA -0.453 54.463 54.840 0.127 0.000 0.826 193 L CB 0.882 43.028 42.059 0.145 0.000 1.211 193 L HN 0.381 nan 8.230 nan 0.000 0.422 194 L N 4.026 125.336 121.223 0.146 0.000 2.334 194 L HA 0.679 5.036 4.340 0.027 0.000 0.270 194 L C -0.769 176.236 176.870 0.224 0.000 1.018 194 L CA -0.946 53.941 54.840 0.078 0.000 0.811 194 L CB 1.673 43.717 42.059 -0.024 0.000 1.271 194 L HN 0.485 nan 8.230 nan 0.000 0.443 195 Y N -0.132 120.266 120.300 0.164 0.000 2.702 195 Y HA 0.619 5.181 4.550 0.020 0.000 0.336 195 Y C -3.197 172.860 175.900 0.261 0.000 1.203 195 Y CA -2.524 55.687 58.100 0.184 0.000 1.072 195 Y CB 0.778 39.348 38.460 0.183 0.000 1.327 195 Y HN 0.231 nan 8.280 nan 0.000 0.456 196 P HA 0.243 nan 4.420 nan 0.000 0.294 196 P C -0.705 176.705 177.300 0.185 0.000 1.294 196 P CA -0.562 62.728 63.100 0.315 0.000 0.827 196 P CB 1.766 33.632 31.700 0.277 0.000 0.992 197 S N 1.907 117.699 115.700 0.153 0.000 2.686 197 S HA 0.432 4.918 4.470 0.027 0.000 0.324 197 S C 0.321 174.974 174.600 0.087 0.000 1.172 197 S CA -0.188 58.073 58.200 0.101 0.000 1.127 197 S CB -1.386 61.864 63.200 0.084 0.000 1.338 197 S HN 0.587 nan 8.310 nan 0.000 0.547 198 S N 1.142 116.891 115.700 0.082 0.000 2.714 198 S HA 0.557 5.043 4.470 0.027 0.000 0.280 198 S C -3.488 171.148 174.600 0.061 0.000 1.200 198 S CA -1.494 56.747 58.200 0.069 0.000 0.900 198 S CB -0.684 62.563 63.200 0.078 0.000 1.235 198 S HN 0.323 nan 8.310 nan 0.000 0.512 199 P HA 0.140 nan 4.420 nan 0.000 0.251 199 P C -0.636 176.694 177.300 0.050 0.000 1.154 199 P CA 0.565 63.690 63.100 0.042 0.000 0.805 199 P CB -0.174 31.546 31.700 0.034 0.000 0.759 200 K N 4.856 125.282 120.400 0.044 0.000 2.219 200 K HA 0.252 4.589 4.320 0.027 0.000 0.258 200 K C -1.759 174.866 176.600 0.042 0.000 1.008 200 K CA -1.348 54.967 56.287 0.046 0.000 0.928 200 K CB -0.067 32.455 32.500 0.037 0.000 0.983 200 K HN 0.378 nan 8.250 nan 0.000 0.484 201 P HA 0.138 nan 4.420 nan 0.000 0.285 201 P C -1.478 175.872 177.300 0.083 0.000 1.259 201 P CA -0.485 62.651 63.100 0.060 0.000 0.794 201 P CB 0.861 32.597 31.700 0.060 0.000 0.940 202 N N 0.923 119.680 118.700 0.095 0.000 3.038 202 N HA 0.188 4.944 4.740 0.027 0.000 0.307 202 N C 0.487 176.096 175.510 0.165 0.000 1.441 202 N CA -1.040 52.093 53.050 0.138 0.000 0.772 202 N CB -0.277 38.295 38.487 0.143 0.000 1.651 202 N HN 0.157 nan 8.380 nan 0.000 0.593 203 F N 0.476 120.450 119.950 0.040 0.000 2.184 203 F HA -0.252 4.289 4.527 0.022 0.000 0.301 203 F C 2.393 178.183 175.800 -0.017 0.000 1.076 203 F CA 2.138 60.145 58.000 0.012 0.000 1.295 203 F CB -0.474 38.497 39.000 -0.049 0.000 1.026 203 F HN 0.561 nan 8.300 nan 0.000 0.494 204 S N -0.438 115.189 115.700 -0.123 0.000 2.369 204 S HA -0.297 4.190 4.470 0.027 0.000 0.225 204 S C 2.258 176.760 174.600 -0.163 0.000 1.043 204 S CA 2.972 61.055 58.200 -0.194 0.000 1.074 204 S CB -1.054 62.120 63.200 -0.043 0.000 0.962 204 S HN 0.679 nan 8.310 nan 0.000 0.433 205 T N -1.347 113.176 114.554 -0.052 0.000 2.746 205 T HA -0.154 4.213 4.350 0.027 0.000 0.267 205 T C 1.754 176.438 174.700 -0.027 0.000 1.039 205 T CA 1.857 63.945 62.100 -0.020 0.000 1.142 205 T CB -1.120 67.762 68.868 0.024 0.000 0.866 205 T HN 0.722 nan 8.240 nan 0.000 0.444 206 H N 1.498 120.501 119.070 -0.112 0.000 2.289 206 H HA -0.065 4.507 4.556 0.027 0.000 0.296 206 H C 2.072 177.297 175.328 -0.172 0.000 1.091 206 H CA 2.098 58.081 56.048 -0.108 0.000 1.274 206 H CB -0.776 28.942 29.762 -0.073 0.000 1.364 206 H HN 0.195 nan 8.280 nan 0.000 0.490 207 V N 0.236 119.927 119.914 -0.372 0.000 2.287 207 V HA -0.335 3.802 4.120 0.027 0.000 0.248 207 V C 2.570 178.636 176.094 -0.047 0.000 1.053 207 V CA 2.035 64.144 62.300 -0.318 0.000 1.027 207 V CB -0.575 31.029 31.823 -0.366 0.000 0.646 207 V HN 0.462 nan 8.190 nan 0.000 0.447 208 M N 0.256 119.842 119.600 -0.024 0.000 2.108 208 M HA -0.147 4.350 4.480 0.027 0.000 0.261 208 M C 2.033 178.371 176.300 0.063 0.000 1.066 208 M CA 1.591 56.927 55.300 0.060 0.000 1.107 208 M CB -1.752 30.841 32.600 -0.011 0.000 1.356 208 M HN 0.419 nan 8.290 nan 0.000 0.406 209 N N 0.424 119.106 118.700 -0.030 0.000 2.104 209 N HA -0.114 4.642 4.740 0.027 0.000 0.190 209 N C 1.710 177.194 175.510 -0.042 0.000 1.024 209 N CA 1.173 54.200 53.050 -0.037 0.000 0.853 209 N CB -0.418 38.029 38.487 -0.066 0.000 1.008 209 N HN 0.272 nan 8.380 nan 0.000 0.424 210 I N 0.440 120.920 120.570 -0.151 0.000 2.208 210 I HA -0.218 3.968 4.170 0.027 0.000 0.245 210 I C 1.883 177.968 176.117 -0.052 0.000 1.097 210 I CA 0.985 62.194 61.300 -0.152 0.000 1.363 210 I CB -1.083 36.699 38.000 -0.362 0.000 1.051 210 I HN -0.027 nan 8.210 nan 0.000 0.413 211 F N 0.787 120.713 119.950 -0.040 0.000 2.084 211 F HA -0.171 4.372 4.527 0.026 0.000 0.296 211 F C 2.974 178.797 175.800 0.039 0.000 1.111 211 F CA 1.731 59.725 58.000 -0.010 0.000 1.224 211 F CB -0.976 37.996 39.000 -0.047 0.000 0.991 211 F HN -0.055 nan 8.300 nan 0.000 0.471 212 S N -0.163 115.657 115.700 0.200 0.000 2.359 212 S HA -0.305 4.181 4.470 0.027 0.000 0.222 212 S C 1.903 176.551 174.600 0.079 0.000 1.038 212 S CA 1.907 60.171 58.200 0.107 0.000 1.051 212 S CB -0.633 62.602 63.200 0.059 0.000 0.944 212 S HN 0.406 nan 8.310 nan 0.000 0.433 213 D N -0.225 120.210 120.400 0.059 0.000 2.254 213 D HA -0.155 4.501 4.640 0.027 0.000 0.201 213 D C 0.995 177.231 176.300 -0.107 0.000 0.998 213 D CA 1.355 55.346 54.000 -0.016 0.000 0.885 213 D CB -0.144 40.645 40.800 -0.019 0.000 0.915 213 D HN 0.568 nan 8.370 nan 0.000 0.460 214 H N -2.243 116.814 119.070 -0.021 0.000 2.542 214 H HA 0.421 4.993 4.556 0.027 0.000 0.283 214 H C 1.271 176.607 175.328 0.013 0.000 1.059 214 H CA 0.458 56.495 56.048 -0.018 0.000 1.162 214 H CB 0.797 30.529 29.762 -0.051 0.000 1.539 214 H HN 0.111 nan 8.280 nan 0.000 0.543 215 G N 0.860 109.720 108.800 0.101 0.000 2.160 215 G HA2 -0.279 3.698 3.960 0.027 0.000 0.251 215 G HA3 -0.279 3.698 3.960 0.027 0.000 0.251 215 G C -0.223 174.737 174.900 0.101 0.000 1.008 215 G CA 0.169 45.314 45.100 0.075 0.000 0.724 215 G HN 0.309 nan 8.290 nan 0.000 0.514 216 L N -0.582 120.736 121.223 0.158 0.000 2.341 216 L HA 0.728 5.085 4.340 0.027 0.000 0.278 216 L C -0.200 176.758 176.870 0.146 0.000 1.005 216 L CA -0.787 54.161 54.840 0.180 0.000 0.818 216 L CB 2.093 44.345 42.059 0.321 0.000 1.259 216 L HN 0.102 nan 8.230 nan 0.000 0.418 217 E N 3.799 124.027 120.200 0.046 0.000 2.402 217 E HA 0.305 4.671 4.350 0.027 0.000 0.244 217 E C -2.470 174.074 176.600 -0.093 0.000 0.945 217 E CA -1.388 54.997 56.400 -0.026 0.000 0.774 217 E CB 1.375 31.070 29.700 -0.009 0.000 1.296 217 E HN 0.277 nan 8.360 nan 0.000 0.414 218 P HA 0.135 nan 4.420 nan 0.000 0.287 218 P C -0.045 177.149 177.300 -0.178 0.000 1.281 218 P CA -0.592 62.371 63.100 -0.228 0.000 0.781 218 P CB 1.175 32.615 31.700 -0.432 0.000 0.903 219 T N -0.993 113.495 114.554 -0.109 0.000 3.258 219 T HA 0.282 4.649 4.350 0.027 0.000 0.259 219 T C 0.363 175.023 174.700 -0.067 0.000 0.963 219 T CA -0.453 61.599 62.100 -0.080 0.000 0.919 219 T CB -0.464 68.373 68.868 -0.051 0.000 1.110 219 T HN 0.247 nan 8.240 nan 0.000 0.550 220 K N 1.748 122.098 120.400 -0.083 0.000 2.762 220 K HA 0.390 4.726 4.320 0.027 0.000 0.180 220 K C -0.925 175.636 176.600 -0.065 0.000 1.067 220 K CA -0.605 55.647 56.287 -0.058 0.000 0.973 220 K CB 0.496 32.972 32.500 -0.041 0.000 1.290 220 K HN 0.265 nan 8.250 nan 0.000 0.604 221 I N 1.334 121.868 120.570 -0.060 0.000 2.607 221 I HA 0.312 4.499 4.170 0.027 0.000 0.305 221 I C -0.167 175.938 176.117 -0.019 0.000 0.995 221 I CA -0.990 60.278 61.300 -0.053 0.000 1.148 221 I CB 1.571 39.532 38.000 -0.065 0.000 1.323 221 I HN 0.357 nan 8.210 nan 0.000 0.461 222 N N 3.369 122.069 118.700 0.000 0.000 2.549 222 N HA 0.146 4.903 4.740 0.027 0.000 0.290 222 N C -0.913 174.624 175.510 0.044 0.000 1.122 222 N CA -0.332 52.731 53.050 0.020 0.000 0.885 222 N CB 1.568 40.071 38.487 0.026 0.000 1.455 222 N HN 0.486 nan 8.380 nan 0.000 0.521 223 E N 1.715 121.941 120.200 0.043 0.000 2.331 223 E HA 0.416 4.783 4.350 0.027 0.000 0.272 223 E C -0.934 175.718 176.600 0.087 0.000 1.036 223 E CA -0.388 56.053 56.400 0.069 0.000 0.864 223 E CB 1.424 31.156 29.700 0.053 0.000 1.035 223 E HN 0.333 nan 8.360 nan 0.000 0.408 224 V N 3.851 123.844 119.914 0.131 0.000 2.888 224 V HA 0.159 4.296 4.120 0.027 0.000 0.309 224 V C 1.120 177.304 176.094 0.151 0.000 1.114 224 V CA -0.646 61.729 62.300 0.125 0.000 0.940 224 V CB 1.897 33.797 31.823 0.127 0.000 1.021 224 V HN 0.775 nan 8.190 nan 0.000 0.426 225 R N 1.717 122.281 120.500 0.107 0.000 2.119 225 R HA -0.096 4.261 4.340 0.027 0.000 0.246 225 R C 0.678 177.058 176.300 0.134 0.000 1.146 225 R CA 1.756 57.918 56.100 0.105 0.000 0.962 225 R CB 0.172 30.514 30.300 0.070 0.000 0.863 225 R HN 0.529 nan 8.270 nan 0.000 0.442 226 K N -2.536 117.928 120.400 0.108 0.000 2.617 226 K HA 0.054 4.390 4.320 0.027 0.000 0.293 226 K C 0.171 176.661 176.600 -0.183 0.000 1.034 226 K CA -0.259 56.066 56.287 0.064 0.000 0.884 226 K CB 1.019 33.552 32.500 0.056 0.000 1.541 226 K HN -0.134 nan 8.250 nan 0.000 0.409 227 V N 2.182 121.870 119.914 -0.376 0.000 2.261 227 V HA -0.247 3.890 4.120 0.027 0.000 0.246 227 V C 2.350 178.200 176.094 -0.407 0.000 1.047 227 V CA 2.725 64.537 62.300 -0.814 0.000 1.015 227 V CB -0.229 31.271 31.823 -0.539 0.000 0.642 227 V HN 0.756 nan 8.190 nan 0.000 0.446 228 Q N -0.561 119.131 119.800 -0.180 0.000 2.170 228 Q HA -0.228 4.128 4.340 0.027 0.000 0.203 228 Q C 2.234 178.188 176.000 -0.076 0.000 0.976 228 Q CA 2.297 58.041 55.803 -0.098 0.000 0.858 228 Q CB -0.742 27.986 28.738 -0.016 0.000 0.907 228 Q HN 0.622 nan 8.270 nan 0.000 0.433 229 L N 0.745 121.926 121.223 -0.070 0.000 2.017 229 L HA -0.166 4.190 4.340 0.027 0.000 0.208 229 L C 2.653 179.499 176.870 -0.039 0.000 1.073 229 L CA 1.404 56.224 54.840 -0.034 0.000 0.745 229 L CB -0.527 41.527 42.059 -0.008 0.000 0.894 229 L HN 0.362 nan 8.230 nan 0.000 0.432 230 A N -0.218 122.549 122.820 -0.089 0.000 1.877 230 A HA -0.199 4.138 4.320 0.027 0.000 0.216 230 A C 2.129 179.694 177.584 -0.032 0.000 1.186 230 A CA 1.522 53.537 52.037 -0.036 0.000 0.620 230 A CB -0.763 18.212 19.000 -0.043 0.000 0.822 230 A HN 0.441 nan 8.150 nan 0.000 0.443 231 L N -0.778 120.397 121.223 -0.080 0.000 2.141 231 L HA -0.095 4.262 4.340 0.027 0.000 0.209 231 L C 2.771 179.625 176.870 -0.027 0.000 1.094 231 L CA 0.903 55.713 54.840 -0.051 0.000 0.763 231 L CB -0.802 41.217 42.059 -0.065 0.000 0.908 231 L HN 0.506 nan 8.230 nan 0.000 0.437 232 G N 0.311 109.098 108.800 -0.022 0.000 2.464 232 G HA2 -0.193 3.784 3.960 0.027 0.000 0.214 232 G HA3 -0.193 3.784 3.960 0.027 0.000 0.214 232 G C 1.583 176.488 174.900 0.009 0.000 1.218 232 G CA 0.367 45.467 45.100 0.000 0.000 0.794 232 G HN 0.190 nan 8.290 nan 0.000 0.542 233 L N 0.255 121.483 121.223 0.007 0.000 2.137 233 L HA -0.156 4.200 4.340 0.027 0.000 0.213 233 L C 2.957 179.834 176.870 0.013 0.000 1.085 233 L CA 0.578 55.425 54.840 0.012 0.000 0.760 233 L CB -0.372 41.698 42.059 0.019 0.000 0.893 233 L HN 0.117 nan 8.230 nan 0.000 0.434 234 V N -0.425 119.497 119.914 0.014 0.000 2.379 234 V HA -0.168 3.968 4.120 0.027 0.000 0.245 234 V C 2.470 178.588 176.094 0.041 0.000 1.044 234 V CA 1.620 63.931 62.300 0.018 0.000 1.036 234 V CB -0.506 31.318 31.823 0.002 0.000 0.664 234 V HN 0.472 nan 8.190 nan 0.000 0.453 235 A N -0.485 122.363 122.820 0.046 0.000 2.239 235 A HA 0.260 4.597 4.320 0.027 0.000 0.209 235 A C 1.964 179.613 177.584 0.108 0.000 1.171 235 A CA 1.206 53.318 52.037 0.126 0.000 0.768 235 A CB -0.353 18.696 19.000 0.082 0.000 0.790 235 A HN 0.540 nan 8.150 nan 0.000 0.478 236 A N -1.594 121.239 122.820 0.021 0.000 2.348 236 A HA 0.466 4.803 4.320 0.027 0.000 0.224 236 A C 1.474 178.997 177.584 -0.101 0.000 1.227 236 A CA 0.791 52.810 52.037 -0.030 0.000 0.885 236 A CB -0.684 18.311 19.000 -0.008 0.000 0.933 236 A HN 1.744 nan 8.150 nan 0.000 0.506 237 G N -0.075 108.655 108.800 -0.117 0.000 2.256 237 G HA2 -0.218 3.758 3.960 0.027 0.000 0.272 237 G HA3 -0.218 3.758 3.960 0.027 0.000 0.272 237 G C 0.495 175.372 174.900 -0.038 0.000 1.076 237 G CA 0.488 45.517 45.100 -0.119 0.000 0.882 237 G HN 0.391 nan 8.290 nan 0.000 0.497 238 E N -0.640 119.554 120.200 -0.010 0.000 2.122 238 E HA 0.276 4.642 4.350 0.027 0.000 0.190 238 E C 1.697 178.310 176.600 0.021 0.000 0.977 238 E CA 1.603 58.007 56.400 0.005 0.000 0.820 238 E CB 0.419 30.125 29.700 0.010 0.000 0.770 238 E HN 1.124 nan 8.360 nan 0.000 0.462 239 G N 0.365 109.183 108.800 0.030 0.000 2.485 239 G HA2 0.330 4.307 3.960 0.027 0.000 0.182 239 G HA3 0.330 4.307 3.960 0.027 0.000 0.182 239 G C -1.067 173.839 174.900 0.010 0.000 1.172 239 G CA -0.155 44.967 45.100 0.036 0.000 0.996 239 G HN 0.127 nan 8.290 nan 0.000 0.496 240 I N -2.384 118.184 120.570 -0.004 0.000 3.294 240 I HA 0.937 5.123 4.170 0.027 0.000 0.311 240 I C -0.469 175.677 176.117 0.049 0.000 1.111 240 I CA -1.091 60.195 61.300 -0.023 0.000 0.976 240 I CB 2.179 40.121 38.000 -0.096 0.000 1.260 240 I HN 0.822 nan 8.210 nan 0.000 0.474 241 S N 1.538 117.289 115.700 0.085 0.000 2.537 241 S HA 0.657 5.143 4.470 0.027 0.000 0.271 241 S C -1.405 173.325 174.600 0.216 0.000 1.148 241 S CA -0.551 57.758 58.200 0.182 0.000 0.868 241 S CB 1.497 64.857 63.200 0.266 0.000 1.115 241 S HN 0.567 nan 8.310 nan 0.000 0.461 242 L N 3.640 125.014 121.223 0.252 0.000 2.326 242 L HA 0.700 5.056 4.340 0.027 0.000 0.278 242 L C -0.209 176.940 176.870 0.465 0.000 1.092 242 L CA -0.049 54.954 54.840 0.271 0.000 0.810 242 L CB 1.477 43.643 42.059 0.179 0.000 1.153 242 L HN 0.561 nan 8.230 nan 0.000 0.439 243 V N 1.383 121.537 119.914 0.401 0.000 3.049 243 V HA 0.724 4.860 4.120 0.027 0.000 0.309 243 V C -2.796 173.408 176.094 0.183 0.000 1.148 243 V CA -2.449 60.062 62.300 0.351 0.000 0.990 243 V CB 1.912 33.885 31.823 0.250 0.000 1.039 243 V HN 0.465 nan 8.190 nan 0.000 0.430 244 P HA 0.340 nan 4.420 nan 0.000 0.272 244 P C 0.816 178.067 177.300 -0.082 0.000 1.223 244 P CA 0.528 63.614 63.100 -0.024 0.000 0.784 244 P CB 1.063 32.692 31.700 -0.117 0.000 0.923 245 A N 2.254 125.029 122.820 -0.075 0.000 1.892 245 A HA -0.221 4.115 4.320 0.027 0.000 0.218 245 A C 2.149 179.633 177.584 -0.167 0.000 1.188 245 A CA 2.565 54.526 52.037 -0.127 0.000 0.631 245 A CB -1.952 16.997 19.000 -0.084 0.000 0.822 245 A HN 0.629 nan 8.150 nan 0.000 0.447 246 S N -0.596 115.044 115.700 -0.099 0.000 2.419 246 S HA -0.160 4.327 4.470 0.027 0.000 0.235 246 S C 1.610 176.143 174.600 -0.112 0.000 1.019 246 S CA 1.822 59.984 58.200 -0.063 0.000 0.982 246 S CB -1.405 61.804 63.200 0.016 0.000 0.789 246 S HN 0.549 nan 8.310 nan 0.000 0.490 247 T N 2.378 116.802 114.554 -0.218 0.000 2.996 247 T HA -0.102 4.264 4.350 0.027 0.000 0.271 247 T C 1.451 175.873 174.700 -0.462 0.000 1.126 247 T CA 1.185 63.028 62.100 -0.429 0.000 1.103 247 T CB -0.496 68.142 68.868 -0.382 0.000 0.870 247 T HN 0.595 nan 8.240 nan 0.000 0.528 248 Q N 0.793 120.308 119.800 -0.475 0.000 2.561 248 Q HA 0.019 4.375 4.340 0.027 0.000 0.217 248 Q C 1.975 177.854 176.000 -0.202 0.000 0.980 248 Q CA 0.322 55.827 55.803 -0.497 0.000 0.927 248 Q CB -0.222 28.240 28.738 -0.461 0.000 0.980 248 Q HN 0.406 nan 8.270 nan 0.000 0.525 249 S N 0.346 115.954 115.700 -0.154 0.000 2.555 249 S HA 0.031 4.517 4.470 0.027 0.000 0.230 249 S C 0.646 175.228 174.600 -0.030 0.000 0.978 249 S CA 0.484 58.664 58.200 -0.033 0.000 0.934 249 S CB 0.136 63.407 63.200 0.119 0.000 0.766 249 S HN 0.277 nan 8.310 nan 0.000 0.533 250 I N 2.317 122.827 120.570 -0.101 0.000 2.371 250 I HA 0.268 4.455 4.170 0.027 0.000 0.282 250 I C -0.596 175.568 176.117 0.078 0.000 1.031 250 I CA -0.463 60.814 61.300 -0.038 0.000 1.180 250 I CB 1.024 38.940 38.000 -0.140 0.000 1.336 250 I HN -0.104 nan 8.210 nan 0.000 0.467 251 Q N 7.222 127.066 119.800 0.072 0.000 2.372 251 Q HA 0.556 4.912 4.340 0.027 0.000 0.259 251 Q C -0.776 175.256 176.000 0.053 0.000 0.993 251 Q CA -0.409 55.446 55.803 0.086 0.000 0.854 251 Q CB 2.525 31.305 28.738 0.071 0.000 1.231 251 Q HN 0.624 nan 8.270 nan 0.000 0.462 252 L N 1.923 123.162 121.223 0.027 0.000 2.334 252 L HA 0.471 4.827 4.340 0.027 0.000 0.275 252 L C 0.348 177.251 176.870 0.055 0.000 1.036 252 L CA -1.100 53.770 54.840 0.050 0.000 0.807 252 L CB 0.756 42.835 42.059 0.034 0.000 1.231 252 L HN 0.432 nan 8.230 nan 0.000 0.438 253 F N 3.505 123.445 119.950 -0.017 0.000 2.623 253 F HA -0.071 4.472 4.527 0.026 0.000 0.383 253 F C 1.066 176.844 175.800 -0.037 0.000 1.077 253 F CA 0.431 58.417 58.000 -0.022 0.000 1.268 253 F CB 0.047 39.045 39.000 -0.003 0.000 1.053 253 F HN 0.629 nan 8.300 nan 0.000 0.571 254 N N 3.097 121.387 118.700 -0.683 0.000 2.735 254 N HA -0.244 4.512 4.740 0.027 0.000 0.248 254 N C -1.170 174.103 175.510 -0.395 0.000 1.083 254 N CA 0.974 53.667 53.050 -0.595 0.000 0.703 254 N CB -1.299 36.916 38.487 -0.453 0.000 1.005 254 N HN 0.505 nan 8.380 nan 0.000 0.550 255 L N -0.466 120.576 121.223 -0.302 0.000 2.319 255 L HA 0.667 5.024 4.340 0.027 0.000 0.281 255 L C -0.142 176.475 176.870 -0.423 0.000 1.005 255 L CA -0.499 54.153 54.840 -0.312 0.000 0.828 255 L CB 1.910 43.809 42.059 -0.266 0.000 1.227 255 L HN 0.026 nan 8.230 nan 0.000 0.415 256 S N 3.768 119.209 115.700 -0.432 0.000 2.532 256 S HA 0.708 5.194 4.470 0.027 0.000 0.301 256 S C -1.415 172.923 174.600 -0.437 0.000 1.083 256 S CA -0.284 57.700 58.200 -0.359 0.000 1.025 256 S CB 0.673 63.746 63.200 -0.212 0.000 1.056 256 S HN 0.450 nan 8.310 nan 0.000 0.494 257 Y N 1.926 122.190 120.300 -0.060 0.000 2.328 257 Y HA 0.554 5.120 4.550 0.025 0.000 0.337 257 Y C -0.116 175.759 175.900 -0.042 0.000 0.966 257 Y CA -0.718 57.355 58.100 -0.046 0.000 1.136 257 Y CB 1.478 39.912 38.460 -0.044 0.000 1.170 257 Y HN 0.286 nan 8.280 nan 0.000 0.470 258 V N 6.185 126.164 119.914 0.109 0.000 2.495 258 V HA 0.485 4.621 4.120 0.027 0.000 0.298 258 V C -2.314 173.799 176.094 0.032 0.000 1.031 258 V CA -2.424 59.901 62.300 0.041 0.000 0.871 258 V CB 1.996 33.823 31.823 0.006 0.000 0.988 258 V HN 0.548 nan 8.190 nan 0.000 0.432 259 P HA 0.369 nan 4.420 nan 0.000 0.274 259 P C -0.990 176.277 177.300 -0.055 0.000 1.237 259 P CA -0.371 62.715 63.100 -0.022 0.000 0.793 259 P CB 0.702 32.381 31.700 -0.035 0.000 0.977 260 L N 2.070 123.251 121.223 -0.069 0.000 2.296 260 L HA 0.312 4.668 4.340 0.027 0.000 0.286 260 L C 1.495 178.278 176.870 -0.145 0.000 1.023 260 L CA -0.475 54.297 54.840 -0.115 0.000 0.812 260 L CB 0.990 42.985 42.059 -0.107 0.000 1.223 260 L HN 0.334 nan 8.230 nan 0.000 0.421 261 L N 1.013 122.076 121.223 -0.266 0.000 2.240 261 L HA -0.025 4.331 4.340 0.027 0.000 0.211 261 L C 0.173 176.993 176.870 -0.083 0.000 1.106 261 L CA 0.374 55.052 54.840 -0.271 0.000 0.793 261 L CB -0.191 41.518 42.059 -0.583 0.000 0.927 261 L HN 0.678 nan 8.230 nan 0.000 0.446 262 D N 1.286 121.690 120.400 0.007 0.000 2.554 262 D HA -0.073 4.584 4.640 0.027 0.000 0.251 262 D C -1.566 174.778 176.300 0.074 0.000 1.213 262 D CA -0.498 53.578 54.000 0.128 0.000 0.900 262 D CB 0.364 41.174 40.800 0.017 0.000 1.135 262 D HN 0.021 nan 8.370 nan 0.000 0.522 263 P HA -0.184 nan 4.420 nan 0.000 0.219 263 P C 0.096 177.431 177.300 0.060 0.000 1.144 263 P CA 1.116 64.252 63.100 0.059 0.000 0.806 263 P CB 0.227 31.962 31.700 0.058 0.000 0.771 264 D N -1.902 118.563 120.400 0.108 0.000 2.440 264 D HA 0.155 4.812 4.640 0.027 0.000 0.216 264 D C 0.492 176.851 176.300 0.098 0.000 1.150 264 D CA -0.100 53.966 54.000 0.110 0.000 0.832 264 D CB 0.127 40.999 40.800 0.120 0.000 0.992 264 D HN 0.056 nan 8.370 nan 0.000 0.502 265 A N 1.900 124.730 122.820 0.017 0.000 3.076 265 A HA 0.317 4.653 4.320 0.027 0.000 0.269 265 A C 0.627 178.214 177.584 0.006 0.000 1.916 265 A CA -0.078 51.920 52.037 -0.065 0.000 1.492 265 A CB -1.492 17.425 19.000 -0.137 0.000 1.000 265 A HN 0.422 nan 8.150 nan 0.000 0.615 266 I N -2.195 118.412 120.570 0.061 0.000 2.608 266 I HA 0.690 4.876 4.170 0.027 0.000 0.295 266 I C -0.343 175.904 176.117 0.217 0.000 1.049 266 I CA -0.639 60.718 61.300 0.096 0.000 1.063 266 I CB 2.434 40.466 38.000 0.052 0.000 1.248 266 I HN 0.044 nan 8.210 nan 0.000 0.424 267 T N 6.166 120.834 114.554 0.190 0.000 2.771 267 T HA 0.645 5.011 4.350 0.027 0.000 0.281 267 T C -2.663 172.030 174.700 -0.012 0.000 0.982 267 T CA -1.829 60.356 62.100 0.141 0.000 0.978 267 T CB 1.398 70.349 68.868 0.138 0.000 0.930 267 T HN 0.625 nan 8.240 nan 0.000 0.447 268 P HA 0.554 nan 4.420 nan 0.000 0.285 268 P C -1.015 176.109 177.300 -0.293 0.000 1.269 268 P CA -0.806 62.157 63.100 -0.229 0.000 0.844 268 P CB 1.301 32.797 31.700 -0.340 0.000 1.094 269 I N 1.982 122.356 120.570 -0.327 0.000 2.410 269 I HA 0.349 4.535 4.170 0.027 0.000 0.286 269 I C -0.422 175.550 176.117 -0.241 0.000 1.009 269 I CA -0.813 60.391 61.300 -0.160 0.000 1.111 269 I CB 0.827 38.850 38.000 0.037 0.000 1.262 269 I HN 0.242 nan 8.210 nan 0.000 0.443 270 Y N 5.754 126.130 120.300 0.125 0.000 2.457 270 Y HA 0.589 5.154 4.550 0.026 0.000 0.333 270 Y C -0.006 175.930 175.900 0.060 0.000 1.119 270 Y CA -0.906 57.246 58.100 0.087 0.000 1.143 270 Y CB 1.829 40.317 38.460 0.047 0.000 1.230 270 Y HN 0.438 nan 8.280 nan 0.000 0.469 271 I N 2.009 122.667 120.570 0.146 0.000 2.412 271 I HA 0.770 4.957 4.170 0.027 0.000 0.296 271 I C -0.822 175.248 176.117 -0.078 0.000 0.987 271 I CA -0.439 60.790 61.300 -0.119 0.000 1.180 271 I CB 0.707 38.584 38.000 -0.204 0.000 1.340 271 I HN 0.745 nan 8.210 nan 0.000 0.455 272 A N 7.232 129.963 122.820 -0.148 0.000 2.365 272 A HA 0.837 5.173 4.320 0.027 0.000 0.318 272 A C -1.035 176.471 177.584 -0.130 0.000 1.091 272 A CA -0.434 51.539 52.037 -0.106 0.000 0.763 272 A CB 1.604 20.560 19.000 -0.072 0.000 1.248 272 A HN 0.778 nan 8.150 nan 0.000 0.442 273 V N -0.688 119.166 119.914 -0.100 0.000 3.181 273 V HA 0.673 4.809 4.120 0.027 0.000 0.308 273 V C 0.005 176.063 176.094 -0.059 0.000 1.214 273 V CA -1.378 60.873 62.300 -0.082 0.000 1.053 273 V CB 1.237 33.008 31.823 -0.087 0.000 1.069 273 V HN 1.006 nan 8.190 nan 0.000 0.441 274 R N 1.320 121.794 120.500 -0.043 0.000 2.758 274 R HA 0.041 4.397 4.340 0.027 0.000 0.263 274 R C 1.589 177.866 176.300 -0.038 0.000 1.010 274 R CA 0.996 57.076 56.100 -0.034 0.000 1.114 274 R CB 0.001 30.288 30.300 -0.021 0.000 0.985 274 R HN 0.983 nan 8.270 nan 0.000 0.439 275 N N 1.829 120.508 118.700 -0.035 0.000 1.997 275 N HA -0.160 4.597 4.740 0.027 0.000 0.198 275 N C -0.000 175.489 175.510 -0.034 0.000 1.063 275 N CA 1.133 54.161 53.050 -0.036 0.000 0.860 275 N CB 0.126 38.595 38.487 -0.030 0.000 1.063 275 N HN 0.334 nan 8.380 nan 0.000 0.424 276 M N 2.140 121.723 119.600 -0.027 0.000 3.011 276 M HA 0.144 4.640 4.480 0.027 0.000 0.292 276 M C -0.813 175.473 176.300 -0.022 0.000 1.440 276 M CA 0.280 55.565 55.300 -0.025 0.000 1.552 276 M CB -0.154 32.433 32.600 -0.021 0.000 1.187 276 M HN 0.185 nan 8.290 nan 0.000 0.520 277 E N 1.327 121.511 120.200 -0.027 0.000 2.165 277 E HA 0.331 4.698 4.350 0.027 0.000 0.266 277 E C -0.136 176.453 176.600 -0.019 0.000 0.889 277 E CA 0.023 56.411 56.400 -0.019 0.000 0.756 277 E CB 1.162 30.847 29.700 -0.025 0.000 1.131 277 E HN 0.484 nan 8.360 nan 0.000 0.411 278 E N 1.743 121.938 120.200 -0.009 0.000 2.485 278 E HA 0.121 4.487 4.350 0.027 0.000 0.213 278 E C -0.205 176.394 176.600 -0.001 0.000 0.923 278 E CA 0.013 56.403 56.400 -0.016 0.000 1.054 278 E CB 0.703 30.386 29.700 -0.028 0.000 1.077 278 E HN 0.467 nan 8.360 nan 0.000 0.509 279 S N 0.350 116.065 115.700 0.025 0.000 2.593 279 S HA -0.094 4.392 4.470 0.027 0.000 0.300 279 S C 1.143 175.772 174.600 0.049 0.000 1.267 279 S CA 0.466 58.691 58.200 0.042 0.000 1.065 279 S CB 0.730 63.995 63.200 0.108 0.000 0.807 279 S HN 0.175 nan 8.310 nan 0.000 0.499 280 T N 5.409 119.935 114.554 -0.047 0.000 2.849 280 T HA -0.091 4.275 4.350 0.027 0.000 0.270 280 T C 0.954 175.670 174.700 0.027 0.000 1.066 280 T CA 1.746 63.824 62.100 -0.036 0.000 1.130 280 T CB -0.444 68.312 68.868 -0.188 0.000 0.864 280 T HN 0.788 nan 8.240 nan 0.000 0.481 281 Y N 0.895 121.265 120.300 0.117 0.000 2.220 281 Y HA 0.018 4.585 4.550 0.028 0.000 0.291 281 Y C 2.365 178.385 175.900 0.199 0.000 1.129 281 Y CA -0.074 58.096 58.100 0.116 0.000 1.161 281 Y CB -0.497 37.994 38.460 0.052 0.000 0.997 281 Y HN 0.160 nan 8.280 nan 0.000 0.522 282 I N -0.863 119.873 120.570 0.276 0.000 2.179 282 I HA -0.346 3.840 4.170 0.027 0.000 0.242 282 I C 2.344 178.575 176.117 0.190 0.000 1.088 282 I CA 1.705 63.102 61.300 0.160 0.000 1.357 282 I CB -1.506 36.551 38.000 0.095 0.000 1.051 282 I HN 0.276 nan 8.210 nan 0.000 0.409 283 Y N 1.461 121.828 120.300 0.111 0.000 2.207 283 Y HA -0.282 4.285 4.550 0.028 0.000 0.287 283 Y C 2.970 179.004 175.900 0.222 0.000 1.156 283 Y CA 2.083 60.270 58.100 0.145 0.000 1.182 283 Y CB -0.397 38.115 38.460 0.088 0.000 0.979 283 Y HN 0.080 nan 8.280 nan 0.000 0.521 284 S N -0.043 115.756 115.700 0.165 0.000 2.348 284 S HA -0.193 4.294 4.470 0.027 0.000 0.221 284 S C 2.052 176.760 174.600 0.181 0.000 1.033 284 S CA 1.343 59.654 58.200 0.185 0.000 1.010 284 S CB -0.899 62.660 63.200 0.597 0.000 0.891 284 S HN 0.535 nan 8.310 nan 0.000 0.442 285 L N 0.970 122.290 121.223 0.161 0.000 1.997 285 L HA -0.138 4.219 4.340 0.027 0.000 0.216 285 L C 2.032 178.891 176.870 -0.018 0.000 1.074 285 L CA 2.428 57.170 54.840 -0.162 0.000 0.763 285 L CB -1.366 40.416 42.059 -0.462 0.000 0.890 285 L HN 0.504 nan 8.230 nan 0.000 0.434 286 Y N 0.767 120.996 120.300 -0.119 0.000 2.040 286 Y HA -0.294 4.272 4.550 0.027 0.000 0.275 286 Y C 2.582 178.375 175.900 -0.178 0.000 1.171 286 Y CA 2.375 60.396 58.100 -0.131 0.000 1.123 286 Y CB -0.423 37.971 38.460 -0.111 0.000 0.963 286 Y HN 0.333 nan 8.280 nan 0.000 0.493 287 E N -0.670 119.347 120.200 -0.306 0.000 2.267 287 E HA -0.149 4.218 4.350 0.027 0.000 0.197 287 E C 2.048 178.523 176.600 -0.208 0.000 0.998 287 E CA 1.493 57.678 56.400 -0.358 0.000 0.830 287 E CB -0.261 29.176 29.700 -0.439 0.000 0.751 287 E HN 0.574 nan 8.360 nan 0.000 0.491 288 T N 1.079 115.568 114.554 -0.109 0.000 2.770 288 T HA -0.026 4.341 4.350 0.027 0.000 0.263 288 T C 2.130 176.800 174.700 -0.050 0.000 1.039 288 T CA 0.644 62.736 62.100 -0.013 0.000 1.142 288 T CB -0.132 68.792 68.868 0.093 0.000 0.868 288 T HN 0.131 nan 8.240 nan 0.000 0.435 289 I N 0.900 121.394 120.570 -0.128 0.000 2.151 289 I HA -0.260 3.926 4.170 0.027 0.000 0.243 289 I C 2.898 178.828 176.117 -0.311 0.000 1.080 289 I CA 1.502 62.676 61.300 -0.209 0.000 1.339 289 I CB -0.414 37.401 38.000 -0.308 0.000 1.039 289 I HN 0.132 nan 8.210 nan 0.000 0.409 290 R N 0.353 120.615 120.500 -0.397 0.000 2.091 290 R HA -0.204 4.152 4.340 0.027 0.000 0.238 290 R C 2.390 178.617 176.300 -0.122 0.000 1.136 290 R CA 1.592 57.505 56.100 -0.312 0.000 0.959 290 R CB -0.252 29.830 30.300 -0.363 0.000 0.856 290 R HN 0.518 nan 8.270 nan 0.000 0.437 291 Q N -0.168 119.576 119.800 -0.092 0.000 2.084 291 Q HA -0.141 4.216 4.340 0.027 0.000 0.202 291 Q C 2.026 178.072 176.000 0.077 0.000 0.978 291 Q CA 0.991 56.765 55.803 -0.049 0.000 0.844 291 Q CB 0.050 28.797 28.738 0.015 0.000 0.898 291 Q HN 0.282 nan 8.270 nan 0.000 0.426 292 I N -0.534 120.159 120.570 0.205 0.000 2.353 292 I HA -0.204 3.983 4.170 0.027 0.000 0.248 292 I C 1.932 178.220 176.117 0.286 0.000 1.119 292 I CA 1.280 62.784 61.300 0.340 0.000 1.417 292 I CB -1.051 37.074 38.000 0.209 0.000 1.078 292 I HN 0.184 nan 8.210 nan 0.000 0.421 293 Y N 1.528 121.829 120.300 0.001 0.000 2.145 293 Y HA -0.166 4.400 4.550 0.026 0.000 0.286 293 Y C 2.740 178.618 175.900 -0.037 0.000 1.145 293 Y CA 1.012 59.105 58.100 -0.010 0.000 1.148 293 Y CB -1.258 37.246 38.460 0.074 0.000 0.981 293 Y HN 0.136 nan 8.280 nan 0.000 0.507 294 A N -0.257 122.626 122.820 0.105 0.000 1.896 294 A HA -0.315 4.022 4.320 0.027 0.000 0.220 294 A C 2.067 179.593 177.584 -0.095 0.000 1.206 294 A CA 2.356 54.362 52.037 -0.052 0.000 0.647 294 A CB -1.536 17.346 19.000 -0.195 0.000 0.828 294 A HN 0.524 nan 8.150 nan 0.000 0.455 295 Y N -0.173 120.101 120.300 -0.045 0.000 2.097 295 Y HA -0.171 4.396 4.550 0.027 0.000 0.282 295 Y C 2.501 178.308 175.900 -0.155 0.000 1.152 295 Y CA 1.682 59.730 58.100 -0.087 0.000 1.136 295 Y CB -0.293 38.112 38.460 -0.092 0.000 0.975 295 Y HN 0.300 nan 8.280 nan 0.000 0.498 296 E N -0.526 119.601 120.200 -0.123 0.000 2.515 296 E HA -0.035 4.332 4.350 0.027 0.000 0.201 296 E C 1.703 178.121 176.600 -0.303 0.000 1.071 296 E CA 0.874 57.018 56.400 -0.427 0.000 0.880 296 E CB -0.430 28.613 29.700 -1.094 0.000 0.828 296 E HN 0.650 nan 8.360 nan 0.000 0.540 297 G N 0.930 109.679 108.800 -0.085 0.000 2.159 297 G HA2 -0.288 3.688 3.960 0.027 0.000 0.256 297 G HA3 -0.288 3.688 3.960 0.027 0.000 0.256 297 G C 0.303 175.346 174.900 0.239 0.000 0.977 297 G CA 0.053 45.191 45.100 0.062 0.000 0.652 297 G HN 0.307 nan 8.290 nan 0.000 0.531 298 F N 1.464 121.385 119.950 -0.048 0.000 2.444 298 F HA 0.327 4.870 4.527 0.026 0.000 0.331 298 F C 1.615 177.436 175.800 0.035 0.000 1.167 298 F CA -0.265 57.698 58.000 -0.062 0.000 1.262 298 F CB 0.592 39.442 39.000 -0.249 0.000 1.196 298 F HN 0.005 nan 8.300 nan 0.000 0.583 299 T N 1.192 115.878 114.554 0.221 0.000 2.855 299 T HA 0.027 4.393 4.350 0.027 0.000 0.314 299 T C -0.268 174.581 174.700 0.248 0.000 1.077 299 T CA -0.360 61.840 62.100 0.167 0.000 1.095 299 T CB 0.453 69.376 68.868 0.092 0.000 0.987 299 T HN 0.427 nan 8.240 nan 0.000 0.546 300 E N 2.584 122.870 120.200 0.143 0.000 2.151 300 E HA 0.270 4.637 4.350 0.027 0.000 0.275 300 E C -2.168 174.459 176.600 0.046 0.000 0.936 300 E CA -2.055 54.396 56.400 0.084 0.000 0.777 300 E CB 1.019 30.736 29.700 0.027 0.000 1.108 300 E HN 0.421 nan 8.360 nan 0.000 0.401 301 P HA 0.132 nan 4.420 nan 0.000 0.271 301 P C -2.581 174.770 177.300 0.085 0.000 1.216 301 P CA -1.200 61.925 63.100 0.041 0.000 0.771 301 P CB 0.255 31.962 31.700 0.012 0.000 0.864 302 P HA 0.138 nan 4.420 nan 0.000 0.278 302 P C -1.254 176.193 177.300 0.246 0.000 1.258 302 P CA -0.855 62.335 63.100 0.150 0.000 0.811 302 P CB 1.431 33.194 31.700 0.104 0.000 1.063 303 N N 0.000 118.826 118.700 0.210 0.000 1.763 303 N HA 0.000 4.756 4.740 0.027 0.000 0.220 303 N CA 0.000 53.182 53.050 0.220 0.000 0.885 303 N CB 0.000 38.603 38.487 0.193 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667