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 2iuc_1_B DATA FIRST_RESID 30 DATA SEQUENCE QLKTPKNVIL LISDGAGLSQ ISSTFYFKSG TPNYTQFKNI GLIKTSSSRE DATA SEQUENCE DVTDSASGAT AFSCGIKTYN AAIGVADDST AVKSIVEIAA LNSIKTGVVA DATA SEQUENCE TSSITHATPA SFYAHALNRG LEEEIAMDMT ESDLDFFAGG GLNYFTSRSD DATA SEQUENCE SKDVLAILKG NQFTINTTGL TDFSSIASNR KMGFLLADEA MPTMEKGRGN DATA SEQUENCE FLSAATDLAI QFLSKDNSAF FIMSEGSQID WGGHANNASY LISEINDFDD DATA SEQUENCE AIGTALAFAK SDGNTLVIVT SDHETGGFTL AAKSNKXXXX SEYSDYTEIG DATA SEQUENCE PTFSTGGHSA TLIPVFAYGP GSEEFIGIYE NNEIFHKILK VTKWNQ 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 30 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 30 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 31 L N 1.496 122.694 121.223 -0.041 0.000 2.475 31 L HA 0.441 4.781 4.340 -0.001 0.000 0.253 31 L C 0.678 177.521 176.870 -0.045 0.000 1.198 31 L CA -0.591 54.223 54.840 -0.042 0.000 0.814 31 L CB 0.521 42.553 42.059 -0.046 0.000 1.134 31 L HN 0.409 nan 8.230 nan 0.000 0.478 32 K N 0.179 120.550 120.400 -0.049 0.000 2.202 32 K HA 0.238 4.557 4.320 -0.001 0.000 0.264 32 K C -0.537 176.028 176.600 -0.059 0.000 1.010 32 K CA -0.252 56.003 56.287 -0.053 0.000 0.940 32 K CB 0.889 33.352 32.500 -0.061 0.000 0.983 32 K HN 0.500 nan 8.250 nan 0.000 0.475 33 T N 4.720 119.238 114.554 -0.060 0.000 2.756 33 T HA 0.266 4.616 4.350 -0.001 0.000 0.290 33 T C -2.377 172.277 174.700 -0.075 0.000 0.985 33 T CA -1.531 60.524 62.100 -0.074 0.000 0.955 33 T CB 1.283 70.113 68.868 -0.063 0.000 0.930 33 T HN 0.390 nan 8.240 nan 0.000 0.451 34 P HA 0.264 nan 4.420 nan 0.000 0.279 34 P C 0.505 177.762 177.300 -0.072 0.000 1.239 34 P CA -0.528 62.520 63.100 -0.087 0.000 0.789 34 P CB 1.490 33.132 31.700 -0.097 0.000 0.933 35 K N 2.348 122.724 120.400 -0.040 0.000 2.116 35 K HA 0.013 4.333 4.320 -0.001 0.000 0.203 35 K C 0.369 176.970 176.600 0.003 0.000 1.052 35 K CA 0.836 57.130 56.287 0.012 0.000 0.952 35 K CB 0.177 32.680 32.500 0.004 0.000 0.729 35 K HN 0.448 nan 8.250 nan 0.000 0.446 36 N N 0.006 118.623 118.700 -0.138 0.000 2.328 36 N HA 0.301 5.041 4.740 -0.001 0.000 0.299 36 N C -1.526 173.860 175.510 -0.207 0.000 1.179 36 N CA -0.578 52.253 53.050 -0.364 0.000 0.793 36 N CB 2.479 40.408 38.487 -0.931 0.000 1.366 36 N HN -0.207 nan 8.380 nan 0.000 0.493 37 V N 1.433 121.258 119.914 -0.147 0.000 2.733 37 V HA 0.496 4.615 4.120 -0.001 0.000 0.306 37 V C -0.509 175.531 176.094 -0.090 0.000 1.084 37 V CA -0.630 61.666 62.300 -0.008 0.000 0.905 37 V CB 2.078 34.030 31.823 0.215 0.000 1.010 37 V HN 0.527 nan 8.190 nan 0.000 0.424 38 I N 5.382 125.901 120.570 -0.084 0.000 2.410 38 I HA 0.422 4.592 4.170 -0.001 0.000 0.286 38 I C -1.017 174.999 176.117 -0.169 0.000 1.009 38 I CA -0.681 60.534 61.300 -0.142 0.000 1.111 38 I CB 1.851 39.842 38.000 -0.016 0.000 1.262 38 I HN 0.398 nan 8.210 nan 0.000 0.443 39 L N 8.618 129.678 121.223 -0.272 0.000 2.276 39 L HA 0.533 4.873 4.340 -0.001 0.000 0.286 39 L C -1.054 175.749 176.870 -0.111 0.000 1.024 39 L CA -0.097 54.656 54.840 -0.146 0.000 0.826 39 L CB 0.794 42.812 42.059 -0.068 0.000 1.211 39 L HN 0.428 nan 8.230 nan 0.000 0.422 40 L N 6.637 127.847 121.223 -0.021 0.000 2.287 40 L HA 0.529 4.869 4.340 -0.001 0.000 0.287 40 L C -0.496 176.536 176.870 0.270 0.000 1.022 40 L CA -0.403 54.497 54.840 0.100 0.000 0.814 40 L CB 1.450 43.513 42.059 0.007 0.000 1.217 40 L HN 0.525 nan 8.230 nan 0.000 0.420 41 I N 2.467 123.196 120.570 0.265 0.000 2.339 41 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 41 I C 0.067 176.134 176.117 -0.084 0.000 0.994 41 I CA -0.282 61.106 61.300 0.147 0.000 1.191 41 I CB 1.877 39.990 38.000 0.189 0.000 1.343 41 I HN 0.585 nan 8.210 nan 0.000 0.458 42 S N 3.923 119.333 115.700 -0.484 0.000 2.415 42 S HA 0.242 4.711 4.470 -0.001 0.000 0.313 42 S C -0.340 174.016 174.600 -0.406 0.000 1.067 42 S CA -0.910 56.769 58.200 -0.870 0.000 1.099 42 S CB 0.705 63.254 63.200 -1.086 0.000 0.991 42 S HN 0.531 nan 8.310 nan 0.000 0.491 43 D N 2.503 122.718 120.400 -0.308 0.000 2.383 43 D HA 0.328 4.968 4.640 -0.001 0.000 0.252 43 D C 1.363 177.450 176.300 -0.354 0.000 1.166 43 D CA 1.556 55.398 54.000 -0.264 0.000 0.879 43 D CB 0.762 41.486 40.800 -0.127 0.000 1.164 43 D HN 0.960 nan 8.370 nan 0.000 0.462 44 G N 2.675 111.127 108.800 -0.580 0.000 2.176 44 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.253 44 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.253 44 G C 0.311 175.055 174.900 -0.260 0.000 0.979 44 G CA 0.286 45.136 45.100 -0.417 0.000 0.641 44 G HN 0.841 nan 8.290 nan 0.000 0.530 45 A N 0.779 123.444 122.820 -0.258 0.000 2.366 45 A HA 0.771 5.091 4.320 -0.001 0.000 0.322 45 A C 1.048 178.584 177.584 -0.081 0.000 1.397 45 A CA 0.900 52.838 52.037 -0.165 0.000 0.984 45 A CB 0.277 19.164 19.000 -0.187 0.000 1.149 45 A HN 1.592 nan 8.150 nan 0.000 0.540 46 G N 0.321 109.104 108.800 -0.028 0.000 2.588 46 G HA2 0.366 4.325 3.960 -0.001 0.000 0.278 46 G HA3 0.366 4.325 3.960 -0.001 0.000 0.278 46 G C 0.948 175.868 174.900 0.033 0.000 1.307 46 G CA -0.609 44.500 45.100 0.015 0.000 1.016 46 G HN 0.713 nan 8.290 nan 0.000 0.503 47 L N -0.437 120.805 121.223 0.032 0.000 2.131 47 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 47 L C 2.939 179.846 176.870 0.061 0.000 1.092 47 L CA 1.364 56.223 54.840 0.032 0.000 0.759 47 L CB -0.149 41.915 42.059 0.009 0.000 0.903 47 L HN 0.518 nan 8.230 nan 0.000 0.435 48 S N -0.583 115.175 115.700 0.095 0.000 2.368 48 S HA -0.209 4.261 4.470 -0.001 0.000 0.224 48 S C 1.712 176.526 174.600 0.357 0.000 1.029 48 S CA 1.073 59.365 58.200 0.153 0.000 0.988 48 S CB -0.006 63.250 63.200 0.094 0.000 0.838 48 S HN 0.445 nan 8.310 nan 0.000 0.462 49 Q N 1.196 121.187 119.800 0.318 0.000 2.061 49 Q HA -0.020 4.320 4.340 -0.001 0.000 0.204 49 Q C 2.057 178.114 176.000 0.095 0.000 0.984 49 Q CA 1.443 57.304 55.803 0.097 0.000 0.846 49 Q CB -0.478 28.190 28.738 -0.117 0.000 0.902 49 Q HN 0.512 nan 8.270 nan 0.000 0.421 50 I N -0.057 120.533 120.570 0.033 0.000 2.194 50 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 50 I C 1.973 178.152 176.117 0.102 0.000 1.093 50 I CA 1.179 62.422 61.300 -0.095 0.000 1.355 50 I CB -0.283 37.545 38.000 -0.287 0.000 1.046 50 I HN 0.113 nan 8.210 nan 0.000 0.413 51 S N 0.346 116.160 115.700 0.192 0.000 2.447 51 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 51 S C 2.140 177.067 174.600 0.544 0.000 1.006 51 S CA 1.343 59.737 58.200 0.323 0.000 0.957 51 S CB -0.298 63.020 63.200 0.198 0.000 0.773 51 S HN 0.647 nan 8.310 nan 0.000 0.507 52 S N 2.069 118.067 115.700 0.496 0.000 2.419 52 S HA -0.165 4.304 4.470 -0.001 0.000 0.235 52 S C 1.962 176.895 174.600 0.556 0.000 1.019 52 S CA 1.623 60.201 58.200 0.629 0.000 0.982 52 S CB -1.208 62.329 63.200 0.562 0.000 0.789 52 S HN 0.696 nan 8.310 nan 0.000 0.490 53 T N -1.838 112.936 114.554 0.368 0.000 3.035 53 T HA 0.103 4.453 4.350 -0.001 0.000 0.268 53 T C 1.164 175.860 174.700 -0.006 0.000 1.109 53 T CA 0.463 62.667 62.100 0.174 0.000 1.119 53 T CB -0.768 68.154 68.868 0.091 0.000 0.900 53 T HN 0.390 nan 8.240 nan 0.000 0.503 54 F N -0.074 119.899 119.950 0.037 0.000 2.710 54 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 54 F C 1.293 176.787 175.800 -0.510 0.000 1.137 54 F CA -0.101 57.754 58.000 -0.241 0.000 1.444 54 F CB -0.153 38.629 39.000 -0.363 0.000 1.111 54 F HN 0.205 nan 8.300 nan 0.000 0.580 55 Y N -3.918 116.432 120.300 0.083 0.000 2.423 55 Y HA 0.229 4.778 4.550 -0.001 0.000 0.257 55 Y C 0.865 176.472 175.900 -0.489 0.000 1.087 55 Y CA -0.144 57.814 58.100 -0.236 0.000 1.258 55 Y CB 0.121 38.349 38.460 -0.387 0.000 1.237 55 Y HN -0.125 nan 8.280 nan 0.000 0.517 56 F N 0.100 120.173 119.950 0.206 0.000 2.724 56 F HA 0.319 4.845 4.527 -0.001 0.000 0.310 56 F C 0.345 176.194 175.800 0.082 0.000 1.107 56 F CA -0.342 57.745 58.000 0.145 0.000 1.218 56 F CB 0.699 39.797 39.000 0.165 0.000 1.042 56 F HN -0.351 nan 8.300 nan 0.000 0.540 57 K N 0.934 121.422 120.400 0.146 0.000 2.324 57 K HA 0.431 4.751 4.320 -0.001 0.000 0.253 57 K C 0.060 176.668 176.600 0.014 0.000 0.932 57 K CA -0.548 55.784 56.287 0.075 0.000 0.799 57 K CB 1.685 34.200 32.500 0.025 0.000 1.154 57 K HN -0.015 nan 8.250 nan 0.000 0.425 58 S N 2.624 118.331 115.700 0.012 0.000 2.549 58 S HA 0.449 4.918 4.470 -0.001 0.000 0.286 58 S C 0.482 175.055 174.600 -0.045 0.000 1.314 58 S CA 1.003 59.195 58.200 -0.013 0.000 1.062 58 S CB -0.107 63.091 63.200 -0.003 0.000 0.865 58 S HN 1.013 nan 8.310 nan 0.000 0.498 59 G N 3.243 112.009 108.800 -0.056 0.000 2.632 59 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.224 59 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.224 59 G C -0.260 174.573 174.900 -0.112 0.000 1.341 59 G CA -0.225 44.831 45.100 -0.075 0.000 0.880 59 G HN 1.103 nan 8.290 nan 0.000 0.566 60 T N 3.262 117.740 114.554 -0.126 0.000 2.829 60 T HA 0.626 4.976 4.350 -0.001 0.000 0.282 60 T C -2.121 172.440 174.700 -0.231 0.000 0.990 60 T CA -0.381 61.615 62.100 -0.174 0.000 1.028 60 T CB 1.554 70.351 68.868 -0.117 0.000 0.951 60 T HN 0.543 nan 8.240 nan 0.000 0.460 61 P HA 0.200 nan 4.420 nan 0.000 0.268 61 P C 0.798 177.959 177.300 -0.232 0.000 1.205 61 P CA -0.356 62.532 63.100 -0.352 0.000 0.771 61 P CB 0.509 31.781 31.700 -0.713 0.000 0.858 62 N N 1.043 119.605 118.700 -0.229 0.000 2.443 62 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 62 N C 1.419 176.790 175.510 -0.232 0.000 1.037 62 N CA 1.046 53.935 53.050 -0.269 0.000 0.896 62 N CB -0.345 37.942 38.487 -0.334 0.000 0.959 62 N HN 0.534 nan 8.380 nan 0.000 0.442 63 Y N 1.357 121.586 120.300 -0.117 0.000 2.193 63 Y HA -0.225 4.324 4.550 -0.000 0.000 0.285 63 Y C 2.803 178.779 175.900 0.126 0.000 1.166 63 Y CA 1.646 59.743 58.100 -0.006 0.000 1.181 63 Y CB -0.685 37.742 38.460 -0.055 0.000 0.976 63 Y HN 0.201 nan 8.280 nan 0.000 0.520 64 T N -2.183 112.503 114.554 0.220 0.000 3.025 64 T HA -0.212 4.138 4.350 -0.001 0.000 0.270 64 T C 1.428 176.171 174.700 0.071 0.000 1.126 64 T CA 1.241 63.462 62.100 0.201 0.000 1.105 64 T CB -0.290 68.672 68.868 0.155 0.000 0.884 64 T HN 0.472 nan 8.240 nan 0.000 0.522 65 Q N -0.141 119.599 119.800 -0.101 0.000 2.364 65 Q HA 0.109 4.448 4.340 -0.001 0.000 0.207 65 Q C -0.254 175.625 176.000 -0.202 0.000 0.970 65 Q CA 0.479 56.126 55.803 -0.259 0.000 0.888 65 Q CB -0.169 28.250 28.738 -0.531 0.000 0.951 65 Q HN 0.604 nan 8.270 nan 0.000 0.469 66 F N 0.498 120.511 119.950 0.105 0.000 2.396 66 F HA 0.104 4.630 4.527 -0.001 0.000 0.343 66 F C 1.235 177.177 175.800 0.236 0.000 1.104 66 F CA -0.334 57.802 58.000 0.227 0.000 1.161 66 F CB 0.904 40.121 39.000 0.361 0.000 1.146 66 F HN -0.271 nan 8.300 nan 0.000 0.522 67 K N 0.760 121.414 120.400 0.423 0.000 2.225 67 K HA 0.127 4.447 4.320 -0.001 0.000 0.204 67 K C 0.025 176.786 176.600 0.269 0.000 1.047 67 K CA 0.472 56.929 56.287 0.284 0.000 0.970 67 K CB -0.219 32.400 32.500 0.198 0.000 0.939 67 K HN 0.412 nan 8.250 nan 0.000 0.472 68 N N 1.744 120.613 118.700 0.282 0.000 2.442 68 N HA 0.160 4.900 4.740 -0.001 0.000 0.265 68 N C -0.422 175.200 175.510 0.187 0.000 1.138 68 N CA 0.300 53.476 53.050 0.210 0.000 0.956 68 N CB 0.834 39.435 38.487 0.191 0.000 1.067 68 N HN 0.095 nan 8.380 nan 0.000 0.474 69 I N 0.665 121.295 120.570 0.099 0.000 2.569 69 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 69 I C 0.589 176.686 176.117 -0.033 0.000 1.088 69 I CA -0.753 60.519 61.300 -0.047 0.000 1.047 69 I CB 2.290 40.253 38.000 -0.062 0.000 1.237 69 I HN 0.399 nan 8.210 nan 0.000 0.421 70 G N 5.798 114.551 108.800 -0.077 0.000 3.013 70 G HA2 0.886 4.846 3.960 -0.001 0.000 0.278 70 G HA3 0.886 4.846 3.960 -0.001 0.000 0.278 70 G C -1.428 173.357 174.900 -0.191 0.000 1.353 70 G CA -0.663 44.424 45.100 -0.021 0.000 1.043 70 G HN 0.400 nan 8.290 nan 0.000 0.523 71 L N 0.486 121.548 121.223 -0.269 0.000 2.436 71 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 71 L C -0.503 176.077 176.870 -0.483 0.000 0.974 71 L CA -0.811 53.852 54.840 -0.295 0.000 0.826 71 L CB 2.126 44.081 42.059 -0.174 0.000 1.291 71 L HN 0.616 nan 8.230 nan 0.000 0.406 72 I N -0.347 120.017 120.570 -0.345 0.000 2.493 72 I HA 0.548 4.718 4.170 -0.001 0.000 0.298 72 I C -0.529 175.533 176.117 -0.092 0.000 0.998 72 I CA -0.734 60.402 61.300 -0.275 0.000 1.137 72 I CB 1.853 39.796 38.000 -0.096 0.000 1.310 72 I HN 0.565 nan 8.210 nan 0.000 0.445 73 K N 3.661 124.031 120.400 -0.050 0.000 2.227 73 K HA 0.318 4.637 4.320 -0.001 0.000 0.280 73 K C 0.659 177.283 176.600 0.039 0.000 1.041 73 K CA -0.201 56.087 56.287 0.002 0.000 0.905 73 K CB 1.181 33.686 32.500 0.008 0.000 1.068 73 K HN 0.901 nan 8.250 nan 0.000 0.470 74 T N -0.803 113.777 114.554 0.044 0.000 3.069 74 T HA 0.102 4.452 4.350 -0.001 0.000 0.252 74 T C 0.288 175.010 174.700 0.036 0.000 1.053 74 T CA -0.347 61.784 62.100 0.051 0.000 0.964 74 T CB 0.150 69.065 68.868 0.078 0.000 1.005 74 T HN 0.354 nan 8.240 nan 0.000 0.532 75 S N 3.174 118.894 115.700 0.034 0.000 2.558 75 S HA 0.309 4.779 4.470 -0.001 0.000 0.287 75 S C 0.924 175.534 174.600 0.016 0.000 1.321 75 S CA -0.238 57.978 58.200 0.028 0.000 1.048 75 S CB 0.652 63.868 63.200 0.027 0.000 0.844 75 S HN 0.835 nan 8.310 nan 0.000 0.512 76 S N 1.660 117.368 115.700 0.013 0.000 2.632 76 S HA 0.230 4.700 4.470 -0.001 0.000 0.267 76 S C 1.525 176.134 174.600 0.016 0.000 1.193 76 S CA -0.073 58.129 58.200 0.002 0.000 1.003 76 S CB 0.336 63.539 63.200 0.005 0.000 1.073 76 S HN 0.799 nan 8.310 nan 0.000 0.553 77 S N -0.055 115.658 115.700 0.022 0.000 2.489 77 S HA 0.088 4.557 4.470 -0.001 0.000 0.228 77 S C 1.390 176.015 174.600 0.042 0.000 0.995 77 S CA 0.124 58.344 58.200 0.034 0.000 0.934 77 S CB -0.480 62.746 63.200 0.043 0.000 0.771 77 S HN 0.745 nan 8.310 nan 0.000 0.522 78 R N 0.001 120.531 120.500 0.050 0.000 2.521 78 R HA 0.381 4.721 4.340 -0.001 0.000 0.289 78 R C -0.699 175.619 176.300 0.030 0.000 0.936 78 R CA 0.063 56.189 56.100 0.042 0.000 1.089 78 R CB 0.639 30.973 30.300 0.056 0.000 1.348 78 R HN 0.345 nan 8.270 nan 0.000 0.536 79 E N 0.114 120.332 120.200 0.030 0.000 2.275 79 E HA 0.147 4.497 4.350 -0.001 0.000 0.270 79 E C -0.708 175.906 176.600 0.022 0.000 0.882 79 E CA -0.422 55.991 56.400 0.023 0.000 0.758 79 E CB 1.888 31.601 29.700 0.022 0.000 1.195 79 E HN -0.156 nan 8.360 nan 0.000 0.419 80 D N 0.709 121.121 120.400 0.020 0.000 2.144 80 D HA -0.068 4.571 4.640 -0.001 0.000 0.199 80 D C 0.255 176.574 176.300 0.031 0.000 0.984 80 D CA 1.064 55.078 54.000 0.024 0.000 0.834 80 D CB 0.321 41.134 40.800 0.022 0.000 0.955 80 D HN 0.120 nan 8.370 nan 0.000 0.465 81 V N 1.004 120.936 119.914 0.029 0.000 2.350 81 V HA 0.185 4.304 4.120 -0.001 0.000 0.276 81 V C 0.573 176.689 176.094 0.037 0.000 1.028 81 V CA -0.565 61.760 62.300 0.040 0.000 0.860 81 V CB 1.440 33.284 31.823 0.034 0.000 0.990 81 V HN -0.064 nan 8.190 nan 0.000 0.453 82 T N 3.605 118.191 114.554 0.053 0.000 2.849 82 T HA 0.285 4.635 4.350 -0.001 0.000 0.284 82 T C -0.185 174.562 174.700 0.079 0.000 1.004 82 T CA -0.547 61.581 62.100 0.047 0.000 1.021 82 T CB 0.882 69.776 68.868 0.043 0.000 1.013 82 T HN 0.956 nan 8.240 nan 0.000 0.527 83 D N 1.053 121.495 120.400 0.069 0.000 2.487 83 D HA 0.323 4.963 4.640 -0.001 0.000 0.262 83 D C 1.063 177.452 176.300 0.148 0.000 1.130 83 D CA -0.610 53.473 54.000 0.139 0.000 1.038 83 D CB 0.610 41.456 40.800 0.076 0.000 1.142 83 D HN 0.403 nan 8.370 nan 0.000 0.575 84 S N -0.511 115.334 115.700 0.241 0.000 2.399 84 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 84 S C 1.846 176.492 174.600 0.077 0.000 1.022 84 S CA 1.147 59.483 58.200 0.227 0.000 0.983 84 S CB -0.434 62.943 63.200 0.295 0.000 0.803 84 S HN 0.655 nan 8.310 nan 0.000 0.480 85 A N 2.063 124.892 122.820 0.014 0.000 1.854 85 A HA -0.066 4.254 4.320 -0.001 0.000 0.214 85 A C 2.388 179.889 177.584 -0.137 0.000 1.192 85 A CA 1.784 53.775 52.037 -0.076 0.000 0.611 85 A CB -1.003 17.933 19.000 -0.107 0.000 0.832 85 A HN 0.596 nan 8.150 nan 0.000 0.442 86 S N -0.360 115.263 115.700 -0.129 0.000 2.383 86 S HA 0.018 4.488 4.470 -0.001 0.000 0.227 86 S C 1.995 176.482 174.600 -0.189 0.000 1.026 86 S CA 1.235 59.331 58.200 -0.172 0.000 0.981 86 S CB -1.038 62.087 63.200 -0.125 0.000 0.818 86 S HN 0.663 nan 8.310 nan 0.000 0.472 87 G N 1.296 110.002 108.800 -0.157 0.000 2.403 87 G HA2 0.190 4.149 3.960 -0.001 0.000 0.216 87 G HA3 0.190 4.149 3.960 -0.001 0.000 0.216 87 G C 1.596 176.169 174.900 -0.546 0.000 1.154 87 G CA 0.593 45.523 45.100 -0.283 0.000 0.784 87 G HN 0.729 nan 8.290 nan 0.000 0.538 88 A N 0.252 122.903 122.820 -0.282 0.000 1.968 88 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 88 A C 2.470 179.880 177.584 -0.291 0.000 1.169 88 A CA 2.159 54.082 52.037 -0.191 0.000 0.638 88 A CB -0.712 18.346 19.000 0.097 0.000 0.812 88 A HN 0.247 nan 8.150 nan 0.000 0.446 89 T N 0.452 114.831 114.554 -0.293 0.000 2.833 89 T HA -0.023 4.327 4.350 -0.001 0.000 0.269 89 T C 2.175 176.720 174.700 -0.258 0.000 1.054 89 T CA 1.305 63.222 62.100 -0.304 0.000 1.135 89 T CB -0.390 68.315 68.868 -0.271 0.000 0.869 89 T HN 0.589 nan 8.240 nan 0.000 0.466 90 A N 1.460 124.123 122.820 -0.261 0.000 1.892 90 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 90 A C 1.900 179.515 177.584 0.052 0.000 1.188 90 A CA 1.583 53.528 52.037 -0.153 0.000 0.631 90 A CB -0.913 17.959 19.000 -0.214 0.000 0.822 90 A HN 0.455 nan 8.150 nan 0.000 0.447 91 F N 0.988 120.987 119.950 0.082 0.000 2.146 91 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 91 F C 2.953 178.851 175.800 0.162 0.000 1.096 91 F CA 1.153 59.283 58.000 0.216 0.000 1.275 91 F CB -1.176 38.044 39.000 0.366 0.000 1.008 91 F HN 0.360 nan 8.300 nan 0.000 0.480 92 S N -2.030 113.626 115.700 -0.073 0.000 2.470 92 S HA -0.054 4.415 4.470 -0.001 0.000 0.225 92 S C 1.547 176.122 174.600 -0.041 0.000 1.006 92 S CA 0.888 58.903 58.200 -0.308 0.000 0.934 92 S CB -0.857 61.612 63.200 -1.218 0.000 0.778 92 S HN 0.347 nan 8.310 nan 0.000 0.517 93 C N 0.095 119.224 119.300 -0.285 0.000 3.757 93 C HA 0.705 5.164 4.460 -0.001 0.000 0.358 93 C C 1.709 175.980 174.990 -1.198 0.000 1.484 93 C CA -0.458 58.162 59.018 -0.664 0.000 1.862 93 C CB -0.179 27.341 27.740 -0.366 0.000 2.654 93 C HN 0.753 nan 8.230 nan 0.000 0.699 94 G N 2.266 110.632 108.800 -0.724 0.000 2.160 94 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 94 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 94 G C -0.238 174.599 174.900 -0.106 0.000 1.022 94 G CA 0.649 45.460 45.100 -0.481 0.000 0.741 94 G HN 0.853 nan 8.290 nan 0.000 0.508 95 I N -4.154 116.333 120.570 -0.138 0.000 2.934 95 I HA 0.795 4.965 4.170 -0.001 0.000 0.306 95 I C -0.196 175.890 176.117 -0.052 0.000 1.110 95 I CA -1.793 59.474 61.300 -0.056 0.000 1.019 95 I CB 1.616 39.560 38.000 -0.093 0.000 1.227 95 I HN -0.230 nan 8.210 nan 0.000 0.434 96 K N 2.365 122.752 120.400 -0.021 0.000 2.276 96 K HA 0.495 4.815 4.320 -0.001 0.000 0.283 96 K C -0.299 176.273 176.600 -0.048 0.000 1.044 96 K CA -0.083 56.187 56.287 -0.029 0.000 0.944 96 K CB 1.456 33.957 32.500 0.002 0.000 1.012 96 K HN 0.882 nan 8.250 nan 0.000 0.472 97 T N 1.104 115.610 114.554 -0.080 0.000 2.681 97 T HA 0.438 4.788 4.350 -0.001 0.000 0.296 97 T C -1.313 173.337 174.700 -0.083 0.000 1.157 97 T CA -0.750 61.287 62.100 -0.105 0.000 1.025 97 T CB 0.384 69.107 68.868 -0.242 0.000 1.441 97 T HN 0.405 nan 8.240 nan 0.000 0.504 98 Y N 1.123 121.402 120.300 -0.036 0.000 2.326 98 Y HA 0.616 5.166 4.550 -0.001 0.000 0.333 98 Y C 0.464 176.342 175.900 -0.036 0.000 1.240 98 Y CA -1.361 56.720 58.100 -0.032 0.000 1.365 98 Y CB -0.203 38.239 38.460 -0.030 0.000 1.289 98 Y HN 0.368 nan 8.280 nan 0.000 0.548 99 N N 1.601 120.376 118.700 0.124 0.000 2.412 99 N HA 0.255 4.995 4.740 -0.001 0.000 0.254 99 N C 0.760 176.336 175.510 0.111 0.000 1.232 99 N CA 1.367 54.452 53.050 0.058 0.000 0.880 99 N CB 0.815 39.330 38.487 0.047 0.000 1.076 99 N HN 1.049 nan 8.380 nan 0.000 0.458 100 A N -0.164 122.657 122.820 0.002 0.000 3.797 100 A HA -0.182 4.137 4.320 -0.001 0.000 0.251 100 A C 0.695 178.219 177.584 -0.100 0.000 0.963 100 A CA 0.733 52.772 52.037 0.003 0.000 1.494 100 A CB -2.074 16.977 19.000 0.085 0.000 0.978 100 A HN 1.049 nan 8.150 nan 0.000 0.821 101 A N 0.469 123.043 122.820 -0.410 0.000 2.498 101 A HA 0.494 4.813 4.320 -0.001 0.000 0.239 101 A C 0.267 177.649 177.584 -0.337 0.000 1.068 101 A CA 0.853 52.511 52.037 -0.632 0.000 0.766 101 A CB -0.062 18.216 19.000 -1.203 0.000 1.003 101 A HN 0.943 nan 8.150 nan 0.000 0.497 102 I N 2.464 122.890 120.570 -0.240 0.000 2.437 102 I HA 0.352 4.522 4.170 -0.001 0.000 0.279 102 I C 1.186 177.181 176.117 -0.203 0.000 1.028 102 I CA 0.698 61.868 61.300 -0.218 0.000 1.142 102 I CB 0.105 37.987 38.000 -0.196 0.000 1.266 102 I HN 1.114 nan 8.210 nan 0.000 0.461 103 G N 5.212 113.879 108.800 -0.222 0.000 2.225 103 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.267 103 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.267 103 G C 0.066 174.996 174.900 0.050 0.000 1.024 103 G CA 0.574 45.593 45.100 -0.136 0.000 0.784 103 G HN 0.806 nan 8.290 nan 0.000 0.507 104 V N -3.968 115.897 119.914 -0.082 0.000 3.007 104 V HA 0.982 5.101 4.120 -0.001 0.000 0.311 104 V C 0.374 176.395 176.094 -0.120 0.000 1.120 104 V CA -0.568 61.700 62.300 -0.053 0.000 0.980 104 V CB 1.609 33.429 31.823 -0.005 0.000 1.033 104 V HN 1.692 nan 8.190 nan 0.000 0.429 105 A N 1.523 124.314 122.820 -0.048 0.000 2.296 105 A HA 0.434 4.754 4.320 -0.001 0.000 0.264 105 A C 0.984 178.601 177.584 0.055 0.000 1.097 105 A CA 0.577 52.597 52.037 -0.029 0.000 0.811 105 A CB 0.037 19.031 19.000 -0.010 0.000 1.072 105 A HN 1.170 nan 8.150 nan 0.000 0.495 106 D N -0.273 120.176 120.400 0.082 0.000 2.172 106 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 106 D C 0.987 177.417 176.300 0.216 0.000 0.999 106 D CA 2.062 56.192 54.000 0.216 0.000 0.856 106 D CB 0.016 40.887 40.800 0.119 0.000 0.934 106 D HN 0.654 nan 8.370 nan 0.000 0.453 107 D N -1.412 119.057 120.400 0.115 0.000 2.324 107 D HA 0.025 4.665 4.640 -0.001 0.000 0.235 107 D C 0.358 176.714 176.300 0.094 0.000 1.095 107 D CA 0.439 54.481 54.000 0.071 0.000 0.871 107 D CB -0.050 40.769 40.800 0.033 0.000 0.906 107 D HN 0.062 nan 8.370 nan 0.000 0.522 108 S N -1.779 114.037 115.700 0.193 0.000 2.857 108 S HA -0.191 4.279 4.470 -0.001 0.000 0.268 108 S C 0.550 175.200 174.600 0.082 0.000 1.297 108 S CA 1.042 59.354 58.200 0.187 0.000 1.280 108 S CB -2.453 60.824 63.200 0.128 0.000 1.562 108 S HN 0.833 nan 8.310 nan 0.000 0.661 109 T N 0.410 114.991 114.554 0.045 0.000 2.907 109 T HA 0.708 5.057 4.350 -0.001 0.000 0.298 109 T C 0.365 175.053 174.700 -0.020 0.000 1.017 109 T CA -0.039 62.065 62.100 0.005 0.000 1.118 109 T CB 1.530 70.393 68.868 -0.007 0.000 0.948 109 T HN 0.808 nan 8.240 nan 0.000 0.531 110 A N 2.547 125.330 122.820 -0.062 0.000 2.483 110 A HA 0.558 4.878 4.320 -0.001 0.000 0.238 110 A C 0.535 178.033 177.584 -0.143 0.000 1.070 110 A CA -0.467 51.484 52.037 -0.143 0.000 0.770 110 A CB -0.325 18.444 19.000 -0.385 0.000 1.008 110 A HN 1.615 nan 8.150 nan 0.000 0.497 111 V N -0.127 119.722 119.914 -0.108 0.000 2.735 111 V HA 0.568 4.687 4.120 -0.001 0.000 0.310 111 V C -0.117 175.959 176.094 -0.031 0.000 1.061 111 V CA -1.258 60.995 62.300 -0.079 0.000 0.913 111 V CB 1.427 33.195 31.823 -0.090 0.000 1.005 111 V HN 0.937 nan 8.190 nan 0.000 0.428 112 K N 2.503 122.887 120.400 -0.027 0.000 2.412 112 K HA 0.368 4.688 4.320 -0.001 0.000 0.281 112 K C 0.510 177.159 176.600 0.082 0.000 1.027 112 K CA 0.308 56.625 56.287 0.050 0.000 0.989 112 K CB 0.604 33.141 32.500 0.061 0.000 0.935 112 K HN 1.156 nan 8.250 nan 0.000 0.475 113 S N 3.363 119.161 115.700 0.165 0.000 2.690 113 S HA 0.175 4.645 4.470 -0.001 0.000 0.291 113 S C 1.145 175.922 174.600 0.294 0.000 1.138 113 S CA -0.860 57.442 58.200 0.171 0.000 1.013 113 S CB 1.102 64.367 63.200 0.109 0.000 1.053 113 S HN 0.658 nan 8.310 nan 0.000 0.539 114 I N 1.780 122.579 120.570 0.380 0.000 2.264 114 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 114 I C 2.097 178.211 176.117 -0.005 0.000 1.111 114 I CA 1.357 62.769 61.300 0.187 0.000 1.382 114 I CB -0.438 37.585 38.000 0.039 0.000 1.060 114 I HN 0.641 nan 8.210 nan 0.000 0.418 115 V N 0.269 120.226 119.914 0.073 0.000 2.407 115 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 115 V C 2.340 178.493 176.094 0.098 0.000 1.055 115 V CA 2.077 64.445 62.300 0.115 0.000 1.049 115 V CB -0.750 31.251 31.823 0.297 0.000 0.662 115 V HN 0.465 nan 8.190 nan 0.000 0.455 116 E N -0.087 120.190 120.200 0.128 0.000 2.106 116 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 116 E C 2.160 178.792 176.600 0.054 0.000 0.984 116 E CA 1.278 57.745 56.400 0.111 0.000 0.806 116 E CB -0.155 29.633 29.700 0.147 0.000 0.750 116 E HN 0.560 nan 8.360 nan 0.000 0.458 117 I N 1.181 121.785 120.570 0.057 0.000 2.202 117 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 117 I C 2.586 178.594 176.117 -0.182 0.000 1.091 117 I CA 0.878 62.187 61.300 0.015 0.000 1.368 117 I CB -0.398 37.671 38.000 0.116 0.000 1.058 117 I HN 0.088 nan 8.210 nan 0.000 0.410 118 A N 1.055 123.698 122.820 -0.295 0.000 1.873 118 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 118 A C 2.571 179.946 177.584 -0.347 0.000 1.193 118 A CA 2.280 53.961 52.037 -0.593 0.000 0.629 118 A CB -1.016 17.743 19.000 -0.402 0.000 0.826 118 A HN 0.449 nan 8.150 nan 0.000 0.447 119 A N -0.516 122.223 122.820 -0.136 0.000 1.908 119 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 119 A C 2.098 179.637 177.584 -0.075 0.000 1.181 119 A CA 1.577 53.579 52.037 -0.059 0.000 0.627 119 A CB -0.634 18.377 19.000 0.019 0.000 0.818 119 A HN 0.492 nan 8.150 nan 0.000 0.445 120 L N -0.232 120.945 121.223 -0.076 0.000 2.456 120 L HA -0.069 4.271 4.340 -0.001 0.000 0.224 120 L C 1.302 178.117 176.870 -0.092 0.000 1.148 120 L CA 0.557 55.363 54.840 -0.056 0.000 0.825 120 L CB -0.292 41.754 42.059 -0.021 0.000 0.937 120 L HN 0.422 nan 8.230 nan 0.000 0.450 121 N N -0.944 117.639 118.700 -0.196 0.000 2.214 121 N HA -0.008 4.732 4.740 -0.001 0.000 0.214 121 N C 0.622 176.011 175.510 -0.201 0.000 1.132 121 N CA 0.217 53.128 53.050 -0.233 0.000 0.856 121 N CB 0.986 39.177 38.487 -0.493 0.000 1.020 121 N HN 0.037 nan 8.380 nan 0.000 0.509 122 S N 0.580 116.195 115.700 -0.142 0.000 3.586 122 S HA -0.121 4.349 4.470 -0.001 0.000 0.309 122 S C -0.129 174.413 174.600 -0.097 0.000 1.195 122 S CA 0.135 58.285 58.200 -0.085 0.000 0.895 122 S CB -1.259 61.914 63.200 -0.044 0.000 0.983 122 S HN 0.239 nan 8.310 nan 0.000 0.563 123 I N 2.332 122.794 120.570 -0.180 0.000 2.331 123 I HA 0.360 4.530 4.170 -0.001 0.000 0.292 123 I C 0.825 176.942 176.117 0.001 0.000 0.998 123 I CA -0.557 60.662 61.300 -0.136 0.000 1.267 123 I CB 1.086 38.841 38.000 -0.408 0.000 1.386 123 I HN 0.119 nan 8.210 nan 0.000 0.476 124 K N 4.841 125.300 120.400 0.099 0.000 2.350 124 K HA 0.263 4.583 4.320 -0.001 0.000 0.279 124 K C 0.335 177.091 176.600 0.260 0.000 1.027 124 K CA -0.060 56.320 56.287 0.156 0.000 0.969 124 K CB 0.848 33.428 32.500 0.133 0.000 0.954 124 K HN 0.788 nan 8.250 nan 0.000 0.474 125 T N -1.350 113.375 114.554 0.285 0.000 2.887 125 T HA 0.761 5.110 4.350 -0.001 0.000 0.288 125 T C 0.085 175.023 174.700 0.397 0.000 1.021 125 T CA -0.986 61.344 62.100 0.383 0.000 1.000 125 T CB 2.168 71.268 68.868 0.388 0.000 1.034 125 T HN 0.525 nan 8.240 nan 0.000 0.467 126 G N 0.241 109.270 108.800 0.383 0.000 2.696 126 G HA2 0.620 4.580 3.960 -0.001 0.000 0.295 126 G HA3 0.620 4.580 3.960 -0.001 0.000 0.295 126 G C -1.829 173.275 174.900 0.340 0.000 1.398 126 G CA -0.798 44.549 45.100 0.412 0.000 0.920 126 G HN 0.892 nan 8.290 nan 0.000 0.492 127 V N 0.650 120.811 119.914 0.412 0.000 2.686 127 V HA 0.657 4.777 4.120 -0.001 0.000 0.306 127 V C -0.549 175.745 176.094 0.333 0.000 1.065 127 V CA -0.643 61.842 62.300 0.308 0.000 0.894 127 V CB 1.850 33.894 31.823 0.369 0.000 1.004 127 V HN 0.673 nan 8.190 nan 0.000 0.424 128 V N 3.148 123.194 119.914 0.219 0.000 2.735 128 V HA 0.993 5.113 4.120 -0.001 0.000 0.310 128 V C 0.012 176.230 176.094 0.206 0.000 1.061 128 V CA -0.316 62.114 62.300 0.216 0.000 0.913 128 V CB 1.847 33.711 31.823 0.067 0.000 1.005 128 V HN 1.113 nan 8.190 nan 0.000 0.428 129 A N 2.005 125.000 122.820 0.292 0.000 2.606 129 A HA 0.717 5.037 4.320 -0.001 0.000 0.293 129 A C 0.351 178.139 177.584 0.341 0.000 1.082 129 A CA 0.218 52.408 52.037 0.256 0.000 0.685 129 A CB 1.878 21.018 19.000 0.233 0.000 1.284 129 A HN 0.992 nan 8.150 nan 0.000 0.408 130 T N -1.529 113.150 114.554 0.208 0.000 3.081 130 T HA 0.231 4.581 4.350 -0.001 0.000 0.250 130 T C 0.968 175.662 174.700 -0.010 0.000 1.100 130 T CA 0.873 63.055 62.100 0.135 0.000 1.038 130 T CB -0.639 68.275 68.868 0.076 0.000 0.962 130 T HN 1.256 nan 8.240 nan 0.000 0.516 131 S N 1.254 116.951 115.700 -0.006 0.000 2.671 131 S HA 0.530 5.000 4.470 -0.001 0.000 0.272 131 S C 0.380 175.103 174.600 0.205 0.000 1.174 131 S CA -0.603 57.651 58.200 0.089 0.000 1.004 131 S CB 0.842 64.049 63.200 0.012 0.000 1.077 131 S HN 0.328 nan 8.310 nan 0.000 0.553 132 S N -0.595 115.273 115.700 0.280 0.000 2.561 132 S HA -0.024 4.446 4.470 -0.001 0.000 0.294 132 S C 0.981 175.753 174.600 0.286 0.000 1.294 132 S CA -0.476 57.900 58.200 0.294 0.000 1.055 132 S CB -0.557 62.827 63.200 0.308 0.000 0.819 132 S HN 0.659 nan 8.310 nan 0.000 0.503 133 I N 4.644 125.389 120.570 0.291 0.000 2.850 133 I HA -0.087 4.082 4.170 -0.001 0.000 0.266 133 I C 2.228 178.538 176.117 0.322 0.000 1.257 133 I CA 2.023 63.501 61.300 0.296 0.000 1.465 133 I CB -0.428 37.691 38.000 0.199 0.000 1.091 133 I HN 0.933 nan 8.210 nan 0.000 0.467 134 T N -3.173 111.504 114.554 0.206 0.000 3.107 134 T HA 0.021 4.370 4.350 -0.001 0.000 0.249 134 T C 1.132 175.822 174.700 -0.016 0.000 1.096 134 T CA -0.133 61.992 62.100 0.040 0.000 1.012 134 T CB -0.580 68.114 68.868 -0.291 0.000 0.977 134 T HN 0.297 nan 8.240 nan 0.000 0.527 135 H N 0.561 119.645 119.070 0.023 0.000 2.671 135 H HA 0.488 5.043 4.556 -0.001 0.000 0.372 135 H C 1.632 177.003 175.328 0.072 0.000 1.227 135 H CA 0.405 56.493 56.048 0.065 0.000 1.426 135 H CB 1.415 31.293 29.762 0.194 0.000 1.480 135 H HN 0.213 nan 8.280 nan 0.000 0.611 136 A N 2.844 125.565 122.820 -0.165 0.000 1.933 136 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 136 A C 2.356 179.982 177.584 0.070 0.000 1.175 136 A CA 2.011 54.002 52.037 -0.075 0.000 0.628 136 A CB -0.751 18.189 19.000 -0.100 0.000 0.814 136 A HN 0.806 nan 8.150 nan 0.000 0.444 137 T N 0.621 115.309 114.554 0.224 0.000 2.668 137 T HA -0.070 4.279 4.350 -0.001 0.000 0.262 137 T C -0.164 174.763 174.700 0.379 0.000 1.045 137 T CA 1.582 63.861 62.100 0.298 0.000 1.152 137 T CB -1.269 67.787 68.868 0.313 0.000 0.864 137 T HN 0.457 nan 8.240 nan 0.000 0.419 138 P HA -0.031 nan 4.420 nan 0.000 0.216 138 P C 1.463 178.878 177.300 0.192 0.000 1.150 138 P CA 1.443 64.765 63.100 0.369 0.000 0.837 138 P CB -0.271 31.651 31.700 0.370 0.000 0.786 139 A N 0.159 122.936 122.820 -0.072 0.000 1.940 139 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 139 A C 2.397 179.683 177.584 -0.496 0.000 1.176 139 A CA 2.067 53.771 52.037 -0.555 0.000 0.631 139 A CB -1.586 17.207 19.000 -0.345 0.000 0.814 139 A HN 0.199 nan 8.150 nan 0.000 0.446 140 S N -1.235 114.348 115.700 -0.195 0.000 2.507 140 S HA 0.004 4.473 4.470 -0.001 0.000 0.235 140 S C 1.066 175.442 174.600 -0.373 0.000 0.988 140 S CA 0.824 58.847 58.200 -0.295 0.000 0.944 140 S CB -0.419 62.614 63.200 -0.279 0.000 0.762 140 S HN 0.582 nan 8.310 nan 0.000 0.526 141 F N -0.001 119.907 119.950 -0.070 0.000 2.776 141 F HA 0.173 4.700 4.527 -0.001 0.000 0.300 141 F C 1.354 177.230 175.800 0.127 0.000 1.116 141 F CA -0.072 57.986 58.000 0.097 0.000 1.375 141 F CB 0.140 39.312 39.000 0.286 0.000 1.109 141 F HN 0.381 nan 8.300 nan 0.000 0.585 142 Y N -2.849 117.533 120.300 0.135 0.000 2.590 142 Y HA 0.741 5.291 4.550 -0.001 0.000 0.263 142 Y C 0.099 175.951 175.900 -0.081 0.000 1.069 142 Y CA -0.791 57.351 58.100 0.069 0.000 1.242 142 Y CB -0.612 37.927 38.460 0.131 0.000 1.357 142 Y HN -0.172 nan 8.280 nan 0.000 0.556 143 A N 0.791 123.321 122.820 -0.482 0.000 2.387 143 A HA 0.816 5.135 4.320 -0.001 0.000 0.303 143 A C -1.454 175.717 177.584 -0.688 0.000 1.145 143 A CA -0.692 51.098 52.037 -0.411 0.000 0.801 143 A CB 0.977 19.729 19.000 -0.413 0.000 1.342 143 A HN 0.449 nan 8.150 nan 0.000 0.440 144 H N -0.244 118.785 119.070 -0.068 0.000 3.108 144 H HA 0.633 5.189 4.556 -0.001 0.000 0.329 144 H C -0.698 174.596 175.328 -0.056 0.000 0.978 144 H CA 0.086 56.093 56.048 -0.068 0.000 1.413 144 H CB 1.422 31.162 29.762 -0.036 0.000 1.670 144 H HN 0.983 nan 8.280 nan 0.000 0.512 145 A N 2.815 125.637 122.820 0.003 0.000 2.549 145 A HA 0.385 4.704 4.320 -0.001 0.000 0.297 145 A C 0.430 178.020 177.584 0.011 0.000 1.061 145 A CA -0.669 51.367 52.037 -0.001 0.000 0.690 145 A CB 1.134 20.107 19.000 -0.046 0.000 1.287 145 A HN 0.625 nan 8.150 nan 0.000 0.402 146 L N 0.472 121.725 121.223 0.050 0.000 2.217 146 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 146 L C 0.689 177.652 176.870 0.155 0.000 1.107 146 L CA 0.907 55.825 54.840 0.129 0.000 0.783 146 L CB 0.022 42.142 42.059 0.101 0.000 0.919 146 L HN 0.723 nan 8.230 nan 0.000 0.442 147 N N -0.720 118.015 118.700 0.057 0.000 2.369 147 N HA 0.084 4.823 4.740 -0.001 0.000 0.287 147 N C 0.639 176.130 175.510 -0.031 0.000 1.067 147 N CA -0.375 52.699 53.050 0.041 0.000 0.888 147 N CB 1.724 40.235 38.487 0.041 0.000 1.616 147 N HN 0.036 nan 8.380 nan 0.000 0.482 148 R N 1.722 122.186 120.500 -0.059 0.000 2.226 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.246 148 R C 1.265 177.498 176.300 -0.112 0.000 1.161 148 R CA 2.017 58.051 56.100 -0.109 0.000 0.997 148 R CB -0.565 29.660 30.300 -0.125 0.000 0.870 148 R HN 0.481 nan 8.270 nan 0.000 0.465 149 G N 1.578 110.335 108.800 -0.072 0.000 2.559 149 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.216 149 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.216 149 G C 0.963 175.832 174.900 -0.051 0.000 1.126 149 G CA 0.018 45.082 45.100 -0.060 0.000 0.778 149 G HN 0.237 nan 8.290 nan 0.000 0.543 150 L N 1.147 122.337 121.223 -0.056 0.000 2.727 150 L HA 0.235 4.575 4.340 -0.001 0.000 0.237 150 L C 1.365 178.191 176.870 -0.074 0.000 1.370 150 L CA -0.223 54.591 54.840 -0.044 0.000 1.248 150 L CB 0.012 42.052 42.059 -0.032 0.000 1.556 150 L HN 0.239 nan 8.230 nan 0.000 0.420 151 E N 0.394 120.536 120.200 -0.096 0.000 2.204 151 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 151 E C 1.503 178.030 176.600 -0.122 0.000 0.989 151 E CA 0.967 57.243 56.400 -0.207 0.000 0.824 151 E CB 0.256 29.671 29.700 -0.475 0.000 0.756 151 E HN 0.627 nan 8.360 nan 0.000 0.477 152 E N 0.599 120.802 120.200 0.005 0.000 2.106 152 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 152 E C 2.017 178.576 176.600 -0.069 0.000 0.984 152 E CA 0.663 57.058 56.400 -0.009 0.000 0.806 152 E CB 0.037 29.752 29.700 0.024 0.000 0.750 152 E HN 0.262 nan 8.360 nan 0.000 0.458 153 E N 1.003 121.174 120.200 -0.049 0.000 2.106 153 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 153 E C 2.070 178.644 176.600 -0.045 0.000 0.984 153 E CA 0.610 56.987 56.400 -0.038 0.000 0.806 153 E CB 0.024 29.712 29.700 -0.021 0.000 0.750 153 E HN 0.200 nan 8.360 nan 0.000 0.458 154 I N 1.291 121.818 120.570 -0.071 0.000 2.142 154 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 154 I C 2.663 178.786 176.117 0.010 0.000 1.078 154 I CA 1.196 62.464 61.300 -0.053 0.000 1.343 154 I CB -0.392 37.535 38.000 -0.123 0.000 1.046 154 I HN 0.175 nan 8.210 nan 0.000 0.405 155 A N 0.247 122.960 122.820 -0.179 0.000 1.892 155 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 155 A C 2.302 179.730 177.584 -0.260 0.000 1.188 155 A CA 2.337 54.082 52.037 -0.486 0.000 0.631 155 A CB -0.727 17.583 19.000 -1.150 0.000 0.822 155 A HN 0.405 nan 8.150 nan 0.000 0.447 156 M N 0.152 119.658 119.600 -0.156 0.000 2.106 156 M HA -0.180 4.299 4.480 -0.001 0.000 0.259 156 M C 1.198 177.520 176.300 0.036 0.000 1.068 156 M CA 2.221 57.497 55.300 -0.040 0.000 1.100 156 M CB -0.715 31.870 32.600 -0.024 0.000 1.351 156 M HN 0.405 nan 8.290 nan 0.000 0.404 157 D N -0.534 119.908 120.400 0.070 0.000 2.182 157 D HA -0.211 4.429 4.640 -0.001 0.000 0.201 157 D C 1.863 178.283 176.300 0.200 0.000 0.986 157 D CA 1.531 55.617 54.000 0.143 0.000 0.847 157 D CB -0.465 40.423 40.800 0.146 0.000 0.942 157 D HN 0.450 nan 8.370 nan 0.000 0.467 158 M N 0.706 120.410 119.600 0.173 0.000 2.144 158 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 158 M C 1.943 178.272 176.300 0.048 0.000 1.067 158 M CA 1.906 57.186 55.300 -0.033 0.000 1.095 158 M CB -0.639 31.785 32.600 -0.293 0.000 1.365 158 M HN 0.100 nan 8.290 nan 0.000 0.406 159 T N -2.810 111.797 114.554 0.089 0.000 3.035 159 T HA -0.032 4.317 4.350 -0.001 0.000 0.268 159 T C 1.175 175.962 174.700 0.144 0.000 1.109 159 T CA 1.478 63.653 62.100 0.124 0.000 1.119 159 T CB -0.496 68.437 68.868 0.109 0.000 0.900 159 T HN 0.666 nan 8.240 nan 0.000 0.503 160 E N 1.544 121.829 120.200 0.142 0.000 2.498 160 E HA 0.201 4.551 4.350 -0.001 0.000 0.203 160 E C 0.670 177.372 176.600 0.170 0.000 1.013 160 E CA -0.212 56.273 56.400 0.142 0.000 0.927 160 E CB 0.602 30.378 29.700 0.126 0.000 1.012 160 E HN 0.639 nan 8.360 nan 0.000 0.482 161 S N 0.008 115.827 115.700 0.199 0.000 2.672 161 S HA 0.186 4.656 4.470 -0.001 0.000 0.276 161 S C 0.425 175.158 174.600 0.221 0.000 1.207 161 S CA -0.788 57.548 58.200 0.226 0.000 1.002 161 S CB 1.277 64.638 63.200 0.269 0.000 0.998 161 S HN -0.102 nan 8.310 nan 0.000 0.542 162 D N 0.549 121.074 120.400 0.208 0.000 2.325 162 D HA 0.191 4.830 4.640 -0.001 0.000 0.225 162 D C 0.334 176.767 176.300 0.222 0.000 1.096 162 D CA -0.017 54.093 54.000 0.184 0.000 0.844 162 D CB -0.104 40.774 40.800 0.130 0.000 0.925 162 D HN 0.469 nan 8.370 nan 0.000 0.513 163 L N 1.472 122.874 121.223 0.299 0.000 2.653 163 L HA -0.112 4.227 4.340 -0.001 0.000 0.288 163 L C 1.132 178.229 176.870 0.379 0.000 1.243 163 L CA 0.771 55.837 54.840 0.377 0.000 0.906 163 L CB 0.651 42.959 42.059 0.413 0.000 1.154 163 L HN -0.048 nan 8.230 nan 0.000 0.498 164 D N 3.189 123.798 120.400 0.348 0.000 2.392 164 D HA 0.088 4.728 4.640 -0.001 0.000 0.206 164 D C -0.236 176.299 176.300 0.391 0.000 1.046 164 D CA 0.697 54.857 54.000 0.267 0.000 0.865 164 D CB 0.744 41.724 40.800 0.300 0.000 0.969 164 D HN 0.287 nan 8.370 nan 0.000 0.509 165 F N 1.388 121.536 119.950 0.330 0.000 2.615 165 F HA 0.418 4.945 4.527 -0.001 0.000 0.312 165 F C -1.927 174.065 175.800 0.321 0.000 1.119 165 F CA -1.160 56.962 58.000 0.202 0.000 0.979 165 F CB 1.473 40.547 39.000 0.123 0.000 1.266 165 F HN -0.212 nan 8.300 nan 0.000 0.444 166 F N 3.128 122.837 119.950 -0.401 0.000 2.654 166 F HA 0.959 5.486 4.527 -0.001 0.000 0.308 166 F C -1.666 173.955 175.800 -0.299 0.000 1.108 166 F CA -1.166 56.738 58.000 -0.160 0.000 0.957 166 F CB 1.349 40.292 39.000 -0.095 0.000 1.309 166 F HN 0.694 nan 8.300 nan 0.000 0.446 167 A N 1.398 124.362 122.820 0.240 0.000 2.459 167 A HA 0.977 5.296 4.320 -0.001 0.000 0.296 167 A C -0.453 177.433 177.584 0.502 0.000 1.039 167 A CA -0.121 52.113 52.037 0.328 0.000 0.698 167 A CB 1.195 20.382 19.000 0.312 0.000 1.261 167 A HN 2.246 nan 8.150 nan 0.000 0.405 168 G N -0.047 109.015 108.800 0.437 0.000 2.335 168 G HA2 0.628 4.588 3.960 -0.001 0.000 0.291 168 G HA3 0.628 4.588 3.960 -0.001 0.000 0.291 168 G C 0.062 175.055 174.900 0.155 0.000 1.261 168 G CA 0.376 45.669 45.100 0.320 0.000 0.871 168 G HN 1.521 nan 8.290 nan 0.000 0.491 169 G N -2.000 106.881 108.800 0.135 0.000 2.509 169 G HA2 0.597 4.556 3.960 -0.001 0.000 0.269 169 G HA3 0.597 4.556 3.960 -0.001 0.000 0.269 169 G C 1.097 176.143 174.900 0.243 0.000 1.416 169 G CA 0.671 45.854 45.100 0.137 0.000 1.052 169 G HN 2.357 nan 8.290 nan 0.000 0.542 170 G N -1.998 106.979 108.800 0.296 0.000 2.131 170 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.201 170 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.201 170 G C 1.019 176.218 174.900 0.498 0.000 1.000 170 G CA 0.608 46.010 45.100 0.504 0.000 0.680 170 G HN 0.994 nan 8.290 nan 0.000 0.514 171 L N 0.977 122.360 121.223 0.267 0.000 2.089 171 L HA -0.086 4.254 4.340 -0.001 0.000 0.213 171 L C 2.436 179.411 176.870 0.175 0.000 1.079 171 L CA 2.967 57.930 54.840 0.205 0.000 0.758 171 L CB -0.484 41.626 42.059 0.084 0.000 0.891 171 L HN 0.385 nan 8.230 nan 0.000 0.433 172 N N -1.045 117.659 118.700 0.006 0.000 2.137 172 N HA -0.250 4.489 4.740 -0.001 0.000 0.190 172 N C 1.617 176.944 175.510 -0.305 0.000 1.017 172 N CA 1.815 54.738 53.050 -0.212 0.000 0.859 172 N CB -0.527 37.704 38.487 -0.427 0.000 1.002 172 N HN 0.546 nan 8.380 nan 0.000 0.428 173 Y N -1.493 118.868 120.300 0.101 0.000 2.583 173 Y HA 0.078 4.627 4.550 -0.001 0.000 0.293 173 Y C 1.264 177.012 175.900 -0.253 0.000 1.157 173 Y CA 0.306 58.356 58.100 -0.084 0.000 1.315 173 Y CB -0.211 38.152 38.460 -0.161 0.000 1.021 173 Y HN 0.016 nan 8.280 nan 0.000 0.536 174 F N -1.853 118.142 119.950 0.074 0.000 2.653 174 F HA 0.050 4.576 4.527 -0.001 0.000 0.288 174 F C 1.975 177.779 175.800 0.008 0.000 1.121 174 F CA 0.910 58.934 58.000 0.039 0.000 1.384 174 F CB 0.218 39.237 39.000 0.030 0.000 1.115 174 F HN -0.028 nan 8.300 nan 0.000 0.599 175 T N -5.500 109.144 114.554 0.151 0.000 3.016 175 T HA 0.209 4.558 4.350 -0.001 0.000 0.271 175 T C 0.641 175.349 174.700 0.014 0.000 0.968 175 T CA 0.038 62.182 62.100 0.072 0.000 0.891 175 T CB 0.044 68.953 68.868 0.068 0.000 1.149 175 T HN -0.095 nan 8.240 nan 0.000 0.524 176 S N 1.420 117.106 115.700 -0.024 0.000 2.617 176 S HA 0.413 4.882 4.470 -0.001 0.000 0.237 176 S C -0.115 174.439 174.600 -0.077 0.000 1.142 176 S CA -0.760 57.408 58.200 -0.054 0.000 1.167 176 S CB 0.303 63.458 63.200 -0.075 0.000 1.068 176 S HN 0.364 nan 8.310 nan 0.000 0.470 177 R N 0.610 121.079 120.500 -0.051 0.000 2.441 177 R HA 0.341 4.680 4.340 -0.001 0.000 0.284 177 R C 1.026 177.308 176.300 -0.030 0.000 1.070 177 R CA -0.260 55.813 56.100 -0.045 0.000 1.047 177 R CB 0.424 30.707 30.300 -0.029 0.000 1.016 177 R HN 0.134 nan 8.270 nan 0.000 0.477 178 S N 1.449 117.135 115.700 -0.024 0.000 2.419 178 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 178 S C 0.989 175.583 174.600 -0.011 0.000 1.019 178 S CA 1.747 59.937 58.200 -0.016 0.000 0.982 178 S CB -0.193 63.002 63.200 -0.009 0.000 0.789 178 S HN 0.746 nan 8.310 nan 0.000 0.490 179 D N 0.310 120.705 120.400 -0.010 0.000 2.358 179 D HA 0.146 4.785 4.640 -0.001 0.000 0.224 179 D C 0.275 176.572 176.300 -0.005 0.000 1.123 179 D CA 0.104 54.100 54.000 -0.006 0.000 0.833 179 D CB -0.677 40.120 40.800 -0.005 0.000 0.946 179 D HN 0.035 nan 8.370 nan 0.000 0.505 180 S N -0.502 115.193 115.700 -0.007 0.000 3.309 180 S HA -0.274 4.195 4.470 -0.001 0.000 0.373 180 S C 0.374 174.975 174.600 0.003 0.000 1.083 180 S CA 0.787 58.985 58.200 -0.004 0.000 1.059 180 S CB -1.439 61.760 63.200 -0.003 0.000 0.901 180 S HN 0.558 nan 8.310 nan 0.000 0.505 181 K N 1.219 121.621 120.400 0.003 0.000 2.126 181 K HA 0.281 4.600 4.320 -0.001 0.000 0.257 181 K C -0.082 176.531 176.600 0.021 0.000 1.007 181 K CA -0.609 55.685 56.287 0.011 0.000 0.928 181 K CB 0.399 32.905 32.500 0.009 0.000 1.013 181 K HN 0.027 nan 8.250 nan 0.000 0.473 182 D N 2.147 122.567 120.400 0.032 0.000 2.473 182 D HA 0.102 4.742 4.640 -0.001 0.000 0.226 182 D C 0.487 176.830 176.300 0.072 0.000 1.089 182 D CA -0.383 53.647 54.000 0.050 0.000 0.883 182 D CB 0.973 41.798 40.800 0.042 0.000 1.029 182 D HN 0.160 nan 8.370 nan 0.000 0.517 183 V N 4.243 124.220 119.914 0.104 0.000 2.591 183 V HA -0.128 3.991 4.120 -0.001 0.000 0.249 183 V C 2.571 178.785 176.094 0.201 0.000 1.053 183 V CA 0.709 63.096 62.300 0.144 0.000 1.068 183 V CB -0.426 31.462 31.823 0.109 0.000 0.689 183 V HN 0.618 nan 8.190 nan 0.000 0.462 184 L N 0.387 121.734 121.223 0.206 0.000 2.081 184 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 184 L C 2.715 179.630 176.870 0.075 0.000 1.080 184 L CA 1.879 56.788 54.840 0.114 0.000 0.754 184 L CB -0.727 41.372 42.059 0.066 0.000 0.893 184 L HN 0.425 nan 8.230 nan 0.000 0.433 185 A N 0.193 123.057 122.820 0.072 0.000 1.930 185 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 185 A C 2.111 179.737 177.584 0.070 0.000 1.175 185 A CA 1.272 53.343 52.037 0.057 0.000 0.627 185 A CB -0.484 18.543 19.000 0.046 0.000 0.815 185 A HN 0.399 nan 8.150 nan 0.000 0.443 186 I N -0.514 120.105 120.570 0.082 0.000 2.315 186 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 186 I C 2.372 178.559 176.117 0.117 0.000 1.117 186 I CA 0.998 62.352 61.300 0.090 0.000 1.404 186 I CB -0.574 37.478 38.000 0.086 0.000 1.071 186 I HN 0.272 nan 8.210 nan 0.000 0.419 187 L N 0.861 122.158 121.223 0.123 0.000 2.017 187 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 187 L C 2.609 179.611 176.870 0.221 0.000 1.073 187 L CA 1.652 56.584 54.840 0.154 0.000 0.745 187 L CB -0.464 41.599 42.059 0.007 0.000 0.894 187 L HN 0.190 nan 8.230 nan 0.000 0.432 188 K N -0.150 120.332 120.400 0.137 0.000 2.147 188 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 188 K C 2.047 178.709 176.600 0.104 0.000 1.049 188 K CA 1.137 57.495 56.287 0.118 0.000 0.936 188 K CB -0.460 32.075 32.500 0.059 0.000 0.722 188 K HN 0.376 nan 8.250 nan 0.000 0.446 189 G N 1.160 110.019 108.800 0.097 0.000 2.448 189 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 189 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 189 G C 1.077 176.031 174.900 0.091 0.000 1.127 189 G CA 0.654 45.802 45.100 0.080 0.000 0.766 189 G HN 0.218 nan 8.290 nan 0.000 0.552 190 N N 0.388 119.170 118.700 0.137 0.000 2.362 190 N HA 0.162 4.902 4.740 -0.001 0.000 0.204 190 N C 0.753 176.322 175.510 0.099 0.000 1.166 190 N CA 0.086 53.222 53.050 0.144 0.000 0.831 190 N CB 0.273 38.897 38.487 0.229 0.000 1.008 190 N HN 0.477 nan 8.380 nan 0.000 0.472 191 Q N -2.239 117.601 119.800 0.067 0.000 2.400 191 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 191 Q C -0.745 175.200 176.000 -0.092 0.000 0.638 191 Q CA 0.447 56.240 55.803 -0.016 0.000 1.330 191 Q CB -1.960 26.745 28.738 -0.055 0.000 1.274 191 Q HN 0.292 nan 8.270 nan 0.000 0.870 192 F N 1.723 121.675 119.950 0.004 0.000 2.495 192 F HA 0.119 4.646 4.527 -0.001 0.000 0.365 192 F C 1.217 176.951 175.800 -0.109 0.000 1.090 192 F CA 0.700 58.666 58.000 -0.056 0.000 1.235 192 F CB 0.940 39.913 39.000 -0.044 0.000 1.119 192 F HN -0.221 nan 8.300 nan 0.000 0.562 193 T N 5.520 120.071 114.554 -0.005 0.000 2.856 193 T HA 0.461 4.811 4.350 -0.001 0.000 0.292 193 T C -0.074 174.499 174.700 -0.212 0.000 0.980 193 T CA -0.407 61.631 62.100 -0.102 0.000 1.091 193 T CB 0.665 69.437 68.868 -0.160 0.000 0.936 193 T HN 0.146 nan 8.240 nan 0.000 0.503 194 I N 3.588 124.016 120.570 -0.236 0.000 2.509 194 I HA 0.431 4.600 4.170 -0.001 0.000 0.293 194 I C -0.056 175.846 176.117 -0.359 0.000 1.020 194 I CA -0.890 60.198 61.300 -0.353 0.000 1.088 194 I CB 1.876 39.731 38.000 -0.241 0.000 1.267 194 I HN 0.546 nan 8.210 nan 0.000 0.430 195 N N 3.337 121.747 118.700 -0.483 0.000 2.354 195 N HA 0.331 5.070 4.740 -0.001 0.000 0.287 195 N C 0.120 175.539 175.510 -0.151 0.000 1.016 195 N CA -0.177 52.692 53.050 -0.302 0.000 0.871 195 N CB 1.995 40.261 38.487 -0.367 0.000 1.299 195 N HN 0.691 nan 8.380 nan 0.000 0.482 196 T N -0.822 113.691 114.554 -0.069 0.000 3.132 196 T HA 0.206 4.555 4.350 -0.001 0.000 0.274 196 T C 0.705 175.410 174.700 0.008 0.000 1.011 196 T CA -0.000 62.084 62.100 -0.026 0.000 0.899 196 T CB 0.059 68.904 68.868 -0.037 0.000 1.089 196 T HN 0.327 nan 8.240 nan 0.000 0.543 197 T N 0.942 115.514 114.554 0.031 0.000 3.082 197 T HA 0.574 4.923 4.350 -0.001 0.000 0.235 197 T C 0.924 175.656 174.700 0.053 0.000 0.991 197 T CA 0.557 62.677 62.100 0.033 0.000 1.220 197 T CB 0.057 68.941 68.868 0.026 0.000 0.909 197 T HN 0.673 nan 8.240 nan 0.000 0.424 198 G N 0.021 108.881 108.800 0.100 0.000 2.646 198 G HA2 0.577 4.537 3.960 -0.001 0.000 0.291 198 G HA3 0.577 4.537 3.960 -0.001 0.000 0.291 198 G C -1.639 173.344 174.900 0.139 0.000 1.445 198 G CA -0.913 44.239 45.100 0.088 0.000 0.814 198 G HN 0.307 nan 8.290 nan 0.000 0.495 199 L N 1.334 122.554 121.223 -0.005 0.000 2.456 199 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 199 L C 1.395 178.235 176.870 -0.051 0.000 1.189 199 L CA -0.070 54.613 54.840 -0.261 0.000 0.846 199 L CB 1.041 42.941 42.059 -0.265 0.000 1.111 199 L HN 0.834 nan 8.230 nan 0.000 0.475 200 T N -1.104 113.468 114.554 0.030 0.000 2.922 200 T HA 0.500 4.850 4.350 -0.001 0.000 0.281 200 T C -0.019 174.718 174.700 0.062 0.000 1.005 200 T CA -0.375 61.787 62.100 0.103 0.000 0.982 200 T CB 1.262 70.249 68.868 0.199 0.000 1.158 200 T HN 0.582 nan 8.240 nan 0.000 0.566 201 D N -0.394 120.050 120.400 0.074 0.000 2.414 201 D HA 0.416 5.056 4.640 -0.001 0.000 0.251 201 D C 0.598 177.000 176.300 0.171 0.000 1.252 201 D CA -0.553 53.502 54.000 0.090 0.000 0.999 201 D CB 0.002 40.843 40.800 0.069 0.000 1.093 201 D HN 0.590 nan 8.370 nan 0.000 0.515 202 F N 0.212 120.179 119.950 0.028 0.000 2.084 202 F HA -0.083 4.444 4.527 -0.001 0.000 0.296 202 F C 2.935 178.783 175.800 0.080 0.000 1.111 202 F CA 2.556 60.593 58.000 0.062 0.000 1.224 202 F CB -0.589 38.425 39.000 0.024 0.000 0.991 202 F HN 0.368 nan 8.300 nan 0.000 0.471 203 S N -0.863 114.725 115.700 -0.186 0.000 2.402 203 S HA -0.241 4.229 4.470 -0.001 0.000 0.233 203 S C 2.216 176.706 174.600 -0.182 0.000 1.030 203 S CA 1.593 59.629 58.200 -0.273 0.000 1.003 203 S CB -1.196 61.949 63.200 -0.092 0.000 0.813 203 S HN 0.398 nan 8.310 nan 0.000 0.477 204 S N 1.708 117.364 115.700 -0.073 0.000 2.400 204 S HA 0.034 4.504 4.470 -0.001 0.000 0.232 204 S C 1.607 176.186 174.600 -0.035 0.000 1.025 204 S CA 1.458 59.642 58.200 -0.026 0.000 0.993 204 S CB -0.505 62.718 63.200 0.039 0.000 0.808 204 S HN 0.876 nan 8.310 nan 0.000 0.478 205 I N -2.906 117.638 120.570 -0.042 0.000 4.147 205 I HA 0.533 4.703 4.170 -0.001 0.000 0.329 205 I C 1.499 177.660 176.117 0.073 0.000 1.424 205 I CA 0.002 61.317 61.300 0.026 0.000 1.127 205 I CB 0.143 38.206 38.000 0.104 0.000 1.128 205 I HN 0.057 nan 8.210 nan 0.000 0.417 206 A N 1.385 124.084 122.820 -0.202 0.000 2.019 206 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 206 A C 2.256 179.787 177.584 -0.089 0.000 1.164 206 A CA 2.010 53.838 52.037 -0.348 0.000 0.644 206 A CB -0.529 17.980 19.000 -0.817 0.000 0.805 206 A HN 0.514 nan 8.150 nan 0.000 0.449 207 S N 0.089 115.761 115.700 -0.047 0.000 2.528 207 S HA 0.031 4.501 4.470 -0.001 0.000 0.219 207 S C 0.521 175.141 174.600 0.035 0.000 0.985 207 S CA -0.326 57.862 58.200 -0.020 0.000 0.914 207 S CB -0.304 62.876 63.200 -0.033 0.000 0.776 207 S HN 0.701 nan 8.310 nan 0.000 0.526 208 N N 1.540 120.312 118.700 0.118 0.000 2.518 208 N HA 0.201 4.941 4.740 -0.001 0.000 0.266 208 N C 1.006 176.652 175.510 0.227 0.000 1.196 208 N CA -0.363 52.770 53.050 0.138 0.000 0.947 208 N CB 0.525 39.074 38.487 0.103 0.000 1.098 208 N HN 0.009 nan 8.380 nan 0.000 0.450 209 R N 1.827 122.395 120.500 0.112 0.000 2.127 209 R HA 0.143 4.482 4.340 -0.001 0.000 0.217 209 R C -0.429 175.974 176.300 0.172 0.000 1.074 209 R CA 1.516 57.663 56.100 0.078 0.000 0.991 209 R CB 0.326 30.620 30.300 -0.010 0.000 0.895 209 R HN 0.507 nan 8.270 nan 0.000 0.450 210 K N -0.814 119.604 120.400 0.030 0.000 2.512 210 K HA 0.378 4.698 4.320 -0.001 0.000 0.263 210 K C -1.635 174.764 176.600 -0.334 0.000 0.966 210 K CA -1.109 55.056 56.287 -0.205 0.000 0.851 210 K CB 2.201 34.049 32.500 -1.087 0.000 1.395 210 K HN -0.077 nan 8.250 nan 0.000 0.440 211 M N 0.894 120.213 119.600 -0.469 0.000 2.267 211 M HA 0.455 4.934 4.480 -0.001 0.000 0.289 211 M C -1.334 174.483 176.300 -0.805 0.000 1.043 211 M CA -0.150 54.765 55.300 -0.641 0.000 0.928 211 M CB 2.155 34.176 32.600 -0.964 0.000 1.613 211 M HN 0.651 nan 8.290 nan 0.000 0.450 212 G N 3.830 112.062 108.800 -0.947 0.000 2.461 212 G HA2 0.702 4.661 3.960 -0.001 0.000 0.323 212 G HA3 0.702 4.661 3.960 -0.001 0.000 0.323 212 G C -1.807 172.234 174.900 -1.432 0.000 1.229 212 G CA -0.390 43.597 45.100 -1.854 0.000 0.941 212 G HN 0.575 nan 8.290 nan 0.000 0.477 213 F N 1.433 120.799 119.950 -0.973 0.000 2.402 213 F HA 0.433 4.960 4.527 -0.001 0.000 0.355 213 F C 0.156 175.829 175.800 -0.212 0.000 1.123 213 F CA -0.617 57.133 58.000 -0.418 0.000 1.021 213 F CB 2.055 40.922 39.000 -0.222 0.000 1.160 213 F HN 0.050 nan 8.300 nan 0.000 0.451 214 L N 5.571 126.780 121.223 -0.023 0.000 2.313 214 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 214 L C 0.248 177.139 176.870 0.034 0.000 1.028 214 L CA -0.015 54.848 54.840 0.038 0.000 0.871 214 L CB 0.863 42.899 42.059 -0.039 0.000 1.242 214 L HN 0.728 nan 8.230 nan 0.000 0.434 215 L N 2.858 124.096 121.223 0.026 0.000 2.769 215 L HA 0.586 4.926 4.340 -0.001 0.000 0.240 215 L C 0.515 177.355 176.870 -0.050 0.000 1.163 215 L CA -0.013 54.812 54.840 -0.024 0.000 0.962 215 L CB 0.196 42.206 42.059 -0.080 0.000 1.258 215 L HN 0.645 nan 8.230 nan 0.000 0.513 216 A N -1.141 121.674 122.820 -0.008 0.000 2.610 216 A HA 0.408 4.728 4.320 -0.001 0.000 0.291 216 A C -0.499 177.117 177.584 0.054 0.000 1.086 216 A CA -0.526 51.515 52.037 0.007 0.000 0.677 216 A CB 1.065 20.064 19.000 -0.003 0.000 1.278 216 A HN -0.034 nan 8.150 nan 0.000 0.414 217 D N 0.185 120.614 120.400 0.048 0.000 2.117 217 D HA -0.024 4.616 4.640 -0.001 0.000 0.198 217 D C 0.951 177.311 176.300 0.101 0.000 0.982 217 D CA 1.746 55.777 54.000 0.052 0.000 0.828 217 D CB 0.493 41.301 40.800 0.014 0.000 0.967 217 D HN 0.567 nan 8.370 nan 0.000 0.464 218 E N -0.159 120.120 120.200 0.131 0.000 4.072 218 E HA 0.482 4.831 4.350 -0.001 0.000 0.247 218 E C 0.000 176.738 176.600 0.229 0.000 1.033 218 E CA -0.406 56.130 56.400 0.226 0.000 1.019 218 E CB -0.295 29.507 29.700 0.169 0.000 2.662 218 E HN -0.032 nan 8.360 nan 0.000 0.514 219 A N 2.156 125.115 122.820 0.230 0.000 2.340 219 A HA 0.405 4.725 4.320 -0.001 0.000 0.268 219 A C 0.621 178.286 177.584 0.136 0.000 1.100 219 A CA -0.393 51.808 52.037 0.273 0.000 0.803 219 A CB 0.032 19.334 19.000 0.504 0.000 1.043 219 A HN 0.272 nan 8.150 nan 0.000 0.488 220 M N 1.085 120.712 119.600 0.044 0.000 2.243 220 M HA 0.105 4.584 4.480 -0.001 0.000 0.309 220 M C -2.043 174.259 176.300 0.003 0.000 1.050 220 M CA -1.612 53.643 55.300 -0.075 0.000 1.139 220 M CB -1.322 31.128 32.600 -0.250 0.000 1.457 220 M HN 0.338 nan 8.290 nan 0.000 0.440 221 P HA 0.057 nan 4.420 nan 0.000 0.268 221 P C -0.155 177.164 177.300 0.032 0.000 1.208 221 P CA -0.081 63.023 63.100 0.007 0.000 0.777 221 P CB 0.104 31.794 31.700 -0.017 0.000 0.875 222 T N -0.328 114.250 114.554 0.040 0.000 2.795 222 T HA 0.026 4.376 4.350 -0.001 0.000 0.314 222 T C 1.510 176.237 174.700 0.045 0.000 1.069 222 T CA -0.429 61.705 62.100 0.056 0.000 1.071 222 T CB 0.106 68.920 68.868 -0.090 0.000 0.988 222 T HN 0.115 nan 8.240 nan 0.000 0.543 223 M N 0.772 120.421 119.600 0.081 0.000 2.082 223 M HA -0.102 4.378 4.480 -0.001 0.000 0.258 223 M C 2.247 178.568 176.300 0.035 0.000 1.069 223 M CA 1.833 57.172 55.300 0.066 0.000 1.102 223 M CB -1.624 31.028 32.600 0.087 0.000 1.336 223 M HN 0.808 nan 8.290 nan 0.000 0.404 224 E N 0.102 120.311 120.200 0.015 0.000 2.265 224 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 224 E C 1.740 178.328 176.600 -0.021 0.000 0.996 224 E CA 1.449 57.843 56.400 -0.009 0.000 0.832 224 E CB -0.181 29.496 29.700 -0.038 0.000 0.756 224 E HN 0.612 nan 8.360 nan 0.000 0.491 225 K N 0.302 120.685 120.400 -0.028 0.000 2.446 225 K HA 0.279 4.599 4.320 -0.001 0.000 0.203 225 K C 0.959 177.554 176.600 -0.008 0.000 1.027 225 K CA 0.517 56.790 56.287 -0.023 0.000 1.166 225 K CB 0.020 32.500 32.500 -0.033 0.000 0.869 225 K HN 0.250 nan 8.250 nan 0.000 0.504 226 G N 0.451 109.252 108.800 0.003 0.000 2.144 226 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 226 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 226 G C 1.035 175.942 174.900 0.012 0.000 0.988 226 G CA 0.464 45.568 45.100 0.007 0.000 0.659 226 G HN 0.557 nan 8.290 nan 0.000 0.522 227 R N 0.573 121.084 120.500 0.018 0.000 2.117 227 R HA 0.187 4.527 4.340 -0.001 0.000 0.243 227 R C 2.197 178.533 176.300 0.060 0.000 1.143 227 R CA 2.380 58.498 56.100 0.029 0.000 0.968 227 R CB -0.504 29.822 30.300 0.043 0.000 0.863 227 R HN 1.875 nan 8.270 nan 0.000 0.444 228 G N 0.061 108.893 108.800 0.055 0.000 2.564 228 G HA2 -0.455 3.505 3.960 -0.001 0.000 0.273 228 G HA3 -0.455 3.505 3.960 -0.001 0.000 0.273 228 G C 0.001 174.943 174.900 0.070 0.000 1.242 228 G CA 0.447 45.577 45.100 0.050 0.000 0.951 228 G HN 0.711 nan 8.290 nan 0.000 0.564 229 N N 0.253 118.982 118.700 0.049 0.000 2.346 229 N HA 0.349 5.089 4.740 -0.001 0.000 0.225 229 N C 1.561 177.079 175.510 0.013 0.000 1.144 229 N CA 0.775 53.835 53.050 0.016 0.000 0.837 229 N CB -0.011 38.461 38.487 -0.026 0.000 1.069 229 N HN 0.646 nan 8.380 nan 0.000 0.487 230 F N 1.014 120.934 119.950 -0.051 0.000 2.063 230 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 230 F C 1.755 177.514 175.800 -0.069 0.000 1.109 230 F CA 1.384 59.346 58.000 -0.063 0.000 1.212 230 F CB -0.405 38.570 39.000 -0.041 0.000 0.973 230 F HN 0.258 nan 8.300 nan 0.000 0.480 231 L N 0.229 121.273 121.223 -0.300 0.000 2.017 231 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 231 L C 2.451 179.086 176.870 -0.391 0.000 1.073 231 L CA 2.371 56.954 54.840 -0.428 0.000 0.745 231 L CB -1.193 40.803 42.059 -0.105 0.000 0.894 231 L HN 0.207 nan 8.230 nan 0.000 0.432 232 S N -0.023 115.516 115.700 -0.269 0.000 2.368 232 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 232 S C 2.105 176.540 174.600 -0.275 0.000 1.030 232 S CA 1.101 59.150 58.200 -0.252 0.000 0.999 232 S CB -0.779 62.306 63.200 -0.190 0.000 0.844 232 S HN 0.661 nan 8.310 nan 0.000 0.459 233 A N 1.834 124.492 122.820 -0.269 0.000 1.877 233 A HA 0.087 4.407 4.320 -0.001 0.000 0.216 233 A C 2.402 179.791 177.584 -0.326 0.000 1.186 233 A CA 1.785 53.673 52.037 -0.249 0.000 0.620 233 A CB -1.217 17.670 19.000 -0.188 0.000 0.822 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 A N -1.055 121.473 122.820 -0.486 0.000 1.902 234 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 234 A C 2.300 179.665 177.584 -0.365 0.000 1.181 234 A CA 2.311 54.066 52.037 -0.470 0.000 0.623 234 A CB -1.253 17.259 19.000 -0.815 0.000 0.818 234 A HN 0.446 nan 8.150 nan 0.000 0.443 235 T N -0.258 114.068 114.554 -0.380 0.000 2.777 235 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 235 T C 1.737 176.191 174.700 -0.410 0.000 1.040 235 T CA 1.300 63.185 62.100 -0.357 0.000 1.141 235 T CB -0.344 68.341 68.868 -0.305 0.000 0.868 235 T HN 0.510 nan 8.240 nan 0.000 0.444 236 D N 0.759 120.944 120.400 -0.358 0.000 2.097 236 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 236 D C 2.128 178.182 176.300 -0.411 0.000 0.989 236 D CA 0.798 54.587 54.000 -0.352 0.000 0.827 236 D CB -0.124 40.524 40.800 -0.252 0.000 0.966 236 D HN 0.141 nan 8.370 nan 0.000 0.456 237 L N 1.221 122.225 121.223 -0.365 0.000 2.017 237 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 237 L C 2.419 178.939 176.870 -0.585 0.000 1.073 237 L CA 2.056 56.703 54.840 -0.323 0.000 0.745 237 L CB -1.138 40.818 42.059 -0.172 0.000 0.894 237 L HN 0.001 nan 8.230 nan 0.000 0.432 238 A N -0.288 121.944 122.820 -0.979 0.000 1.892 238 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 238 A C 2.309 179.341 177.584 -0.920 0.000 1.188 238 A CA 2.365 53.584 52.037 -1.363 0.000 0.631 238 A CB -0.949 17.405 19.000 -1.077 0.000 0.822 238 A HN 0.508 nan 8.150 nan 0.000 0.447 239 I N -0.601 119.427 120.570 -0.903 0.000 2.127 239 I HA -0.355 3.815 4.170 -0.001 0.000 0.241 239 I C 2.896 178.421 176.117 -0.988 0.000 1.075 239 I CA 1.850 62.441 61.300 -1.182 0.000 1.334 239 I CB -0.530 36.800 38.000 -1.118 0.000 1.040 239 I HN 0.473 nan 8.210 nan 0.000 0.405 240 Q N -0.151 119.175 119.800 -0.790 0.000 2.061 240 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 240 Q C 2.246 177.787 176.000 -0.765 0.000 0.984 240 Q CA 2.016 57.279 55.803 -0.900 0.000 0.846 240 Q CB -0.333 27.676 28.738 -1.215 0.000 0.902 240 Q HN 0.445 nan 8.270 nan 0.000 0.421 241 F N 1.265 120.883 119.950 -0.553 0.000 2.075 241 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 241 F C 1.831 177.541 175.800 -0.151 0.000 1.113 241 F CA 1.248 59.197 58.000 -0.086 0.000 1.218 241 F CB -0.077 38.938 39.000 0.025 0.000 0.984 241 F HN -0.060 nan 8.300 nan 0.000 0.472 242 L N -0.119 120.957 121.223 -0.245 0.000 2.275 242 L HA -0.122 4.218 4.340 -0.001 0.000 0.215 242 L C 2.128 178.878 176.870 -0.199 0.000 1.119 242 L CA 1.167 55.869 54.840 -0.231 0.000 0.790 242 L CB -0.816 41.103 42.059 -0.233 0.000 0.919 242 L HN 0.269 nan 8.230 nan 0.000 0.443 243 S N -1.899 113.625 115.700 -0.293 0.000 2.556 243 S HA 0.087 4.556 4.470 -0.001 0.000 0.216 243 S C 0.677 175.243 174.600 -0.057 0.000 0.970 243 S CA -0.509 57.659 58.200 -0.054 0.000 0.912 243 S CB -0.219 63.000 63.200 0.032 0.000 0.790 243 S HN 0.201 nan 8.310 nan 0.000 0.504 244 K N 2.350 122.676 120.400 -0.124 0.000 2.586 244 K HA -0.062 4.257 4.320 -0.001 0.000 0.280 244 K C -0.178 176.401 176.600 -0.035 0.000 0.972 244 K CA 0.952 57.203 56.287 -0.061 0.000 1.040 244 K CB -0.031 32.389 32.500 -0.133 0.000 0.870 244 K HN 0.170 nan 8.250 nan 0.000 0.497 245 D N 1.900 122.297 120.400 -0.005 0.000 2.837 245 D HA -0.237 4.402 4.640 -0.001 0.000 0.230 245 D C -0.176 176.133 176.300 0.016 0.000 1.152 245 D CA 1.408 55.409 54.000 0.001 0.000 0.736 245 D CB -1.432 39.358 40.800 -0.016 0.000 1.084 245 D HN 0.912 nan 8.370 nan 0.000 0.429 246 N N -1.212 117.508 118.700 0.032 0.000 2.776 246 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 246 N C -0.706 174.845 175.510 0.068 0.000 1.111 246 N CA 1.235 54.317 53.050 0.053 0.000 0.711 246 N CB -0.788 37.723 38.487 0.040 0.000 1.065 246 N HN 0.359 nan 8.380 nan 0.000 0.556 247 S N -0.606 115.139 115.700 0.075 0.000 2.537 247 S HA 0.725 5.194 4.470 -0.001 0.000 0.275 247 S C 0.602 175.298 174.600 0.159 0.000 1.272 247 S CA -0.065 58.186 58.200 0.086 0.000 1.050 247 S CB 0.754 63.985 63.200 0.052 0.000 0.961 247 S HN 0.584 nan 8.310 nan 0.000 0.496 248 A N 3.749 126.647 122.820 0.130 0.000 2.425 248 A HA 0.594 4.913 4.320 -0.001 0.000 0.242 248 A C -0.185 177.536 177.584 0.230 0.000 1.077 248 A CA -0.214 51.904 52.037 0.135 0.000 0.781 248 A CB -0.280 18.796 19.000 0.128 0.000 1.020 248 A HN 1.051 nan 8.150 nan 0.000 0.494 249 F N -1.155 118.885 119.950 0.151 0.000 2.650 249 F HA 0.811 5.337 4.527 -0.001 0.000 0.320 249 F C -1.165 174.803 175.800 0.280 0.000 1.091 249 F CA -1.762 56.325 58.000 0.146 0.000 0.962 249 F CB 1.444 40.468 39.000 0.039 0.000 1.363 249 F HN 0.504 nan 8.300 nan 0.000 0.482 250 F N 2.437 122.639 119.950 0.420 0.000 2.557 250 F HA 0.801 5.327 4.527 -0.001 0.000 0.316 250 F C -1.877 174.128 175.800 0.342 0.000 1.141 250 F CA -1.161 57.055 58.000 0.360 0.000 0.922 250 F CB 1.433 40.640 39.000 0.346 0.000 1.194 250 F HN 0.500 nan 8.300 nan 0.000 0.443 251 I N 7.001 127.231 120.570 -0.567 0.000 2.545 251 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 251 I C -1.047 174.624 176.117 -0.743 0.000 1.040 251 I CA -0.851 60.195 61.300 -0.423 0.000 1.068 251 I CB 2.069 39.950 38.000 -0.198 0.000 1.251 251 I HN 0.544 nan 8.210 nan 0.000 0.424 252 M N 5.228 124.548 119.600 -0.466 0.000 2.114 252 M HA 0.467 4.947 4.480 -0.001 0.000 0.332 252 M C -1.320 174.867 176.300 -0.188 0.000 1.014 252 M CA -0.082 54.970 55.300 -0.413 0.000 0.956 252 M CB 1.209 33.392 32.600 -0.695 0.000 1.551 252 M HN 0.487 nan 8.290 nan 0.000 0.427 253 S N 3.937 119.560 115.700 -0.129 0.000 2.482 253 S HA 0.487 4.956 4.470 -0.001 0.000 0.303 253 S C -0.762 173.876 174.600 0.062 0.000 1.091 253 S CA -0.724 57.455 58.200 -0.036 0.000 1.057 253 S CB 2.017 65.164 63.200 -0.088 0.000 1.031 253 S HN 0.673 nan 8.310 nan 0.000 0.485 254 E N 1.737 122.002 120.200 0.108 0.000 2.176 254 E HA 0.450 4.799 4.350 -0.001 0.000 0.267 254 E C -0.252 176.442 176.600 0.155 0.000 0.893 254 E CA -0.718 55.770 56.400 0.147 0.000 0.761 254 E CB 1.199 30.974 29.700 0.126 0.000 1.133 254 E HN 0.796 nan 8.360 nan 0.000 0.409 255 G N 2.823 111.736 108.800 0.189 0.000 2.865 255 G HA2 0.077 4.036 3.960 -0.001 0.000 0.292 255 G HA3 0.077 4.036 3.960 -0.001 0.000 0.292 255 G C 0.600 175.410 174.900 -0.149 0.000 0.800 255 G CA -0.275 44.877 45.100 0.087 0.000 1.838 255 G HN 0.459 nan 8.290 nan 0.000 0.535 256 S N 1.614 117.204 115.700 -0.182 0.000 2.406 256 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 256 S C 2.035 176.196 174.600 -0.732 0.000 1.020 256 S CA 0.842 58.831 58.200 -0.351 0.000 0.965 256 S CB 0.045 63.041 63.200 -0.340 0.000 0.798 256 S HN 0.705 nan 8.310 nan 0.000 0.488 257 Q N 0.105 119.460 119.800 -0.742 0.000 2.319 257 Q HA 0.304 4.644 4.340 -0.001 0.000 0.202 257 Q C 1.476 177.118 176.000 -0.597 0.000 0.896 257 Q CA -0.076 55.143 55.803 -0.974 0.000 0.942 257 Q CB -0.193 28.165 28.738 -0.633 0.000 1.083 257 Q HN 0.499 nan 8.270 nan 0.000 0.510 258 I N 1.282 121.596 120.570 -0.428 0.000 2.151 258 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 258 I C 2.070 178.003 176.117 -0.307 0.000 1.080 258 I CA 1.721 62.812 61.300 -0.347 0.000 1.339 258 I CB -0.207 37.610 38.000 -0.305 0.000 1.039 258 I HN 0.207 nan 8.210 nan 0.000 0.409 259 D N 0.159 120.417 120.400 -0.236 0.000 2.133 259 D HA -0.241 4.399 4.640 -0.001 0.000 0.195 259 D C 1.930 178.356 176.300 0.210 0.000 0.997 259 D CA 1.625 55.621 54.000 -0.007 0.000 0.840 259 D CB -0.063 40.841 40.800 0.174 0.000 0.947 259 D HN 0.296 nan 8.370 nan 0.000 0.452 260 W N 0.736 121.993 121.300 -0.070 0.000 2.418 260 W HA 0.262 4.922 4.660 -0.001 0.000 0.292 260 W C 2.537 178.901 176.519 -0.259 0.000 1.213 260 W CA 0.791 58.120 57.345 -0.026 0.000 1.283 260 W CB -1.432 28.036 29.460 0.013 0.000 1.119 260 W HN 0.086 nan 8.180 nan 0.000 0.542 261 G N 0.840 109.313 108.800 -0.546 0.000 2.440 261 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 261 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 261 G C 1.901 176.711 174.900 -0.149 0.000 1.154 261 G CA 1.559 46.335 45.100 -0.540 0.000 0.767 261 G HN 0.366 nan 8.290 nan 0.000 0.552 262 G N -0.076 108.667 108.800 -0.095 0.000 2.459 262 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 262 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 262 G C 1.657 176.508 174.900 -0.081 0.000 1.183 262 G CA 1.172 46.281 45.100 0.014 0.000 0.776 262 G HN 0.479 nan 8.290 nan 0.000 0.552 263 H N 0.748 119.850 119.070 0.053 0.000 2.352 263 H HA 0.003 4.559 4.556 -0.001 0.000 0.299 263 H C 2.839 178.133 175.328 -0.058 0.000 1.097 263 H CA 1.284 57.355 56.048 0.039 0.000 1.311 263 H CB -0.345 29.474 29.762 0.095 0.000 1.377 263 H HN 0.394 nan 8.280 nan 0.000 0.504 264 A N 0.545 123.401 122.820 0.059 0.000 2.206 264 A HA -0.069 4.251 4.320 -0.001 0.000 0.211 264 A C 0.504 177.949 177.584 -0.233 0.000 1.158 264 A CA 0.274 52.301 52.037 -0.016 0.000 0.761 264 A CB -0.117 18.951 19.000 0.114 0.000 0.801 264 A HN 0.452 nan 8.150 nan 0.000 0.473 265 N N -0.024 118.317 118.700 -0.598 0.000 2.725 265 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 265 N C -0.654 174.364 175.510 -0.820 0.000 1.031 265 N CA 1.136 53.300 53.050 -1.477 0.000 0.720 265 N CB -1.521 36.434 38.487 -0.886 0.000 0.930 265 N HN 0.637 nan 8.380 nan 0.000 0.543 266 N N -0.183 118.301 118.700 -0.360 0.000 2.626 266 N HA 0.538 5.278 4.740 -0.001 0.000 0.242 266 N C 0.818 176.478 175.510 0.250 0.000 1.005 266 N CA 0.237 53.320 53.050 0.055 0.000 0.905 266 N CB 1.034 39.623 38.487 0.169 0.000 1.128 266 N HN 0.190 nan 8.380 nan 0.000 0.512 267 A N 2.665 125.712 122.820 0.378 0.000 1.865 267 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 267 A C 2.084 179.737 177.584 0.116 0.000 1.191 267 A CA 2.288 54.521 52.037 0.326 0.000 0.623 267 A CB -0.825 18.339 19.000 0.273 0.000 0.826 267 A HN 0.746 nan 8.150 nan 0.000 0.444 268 S N -1.773 113.988 115.700 0.103 0.000 2.423 268 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 268 S C 1.952 176.633 174.600 0.135 0.000 1.014 268 S CA 1.441 59.680 58.200 0.065 0.000 0.965 268 S CB -0.660 62.578 63.200 0.064 0.000 0.785 268 S HN 0.588 nan 8.310 nan 0.000 0.495 269 Y N 2.415 122.727 120.300 0.020 0.000 2.109 269 Y HA 0.075 4.625 4.550 -0.001 0.000 0.285 269 Y C 2.150 178.045 175.900 -0.007 0.000 1.131 269 Y CA 1.050 59.163 58.100 0.021 0.000 1.121 269 Y CB -1.138 37.349 38.460 0.045 0.000 0.987 269 Y HN 0.344 nan 8.280 nan 0.000 0.495 270 L N -0.183 121.027 121.223 -0.021 0.000 1.990 270 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 270 L C 2.434 179.207 176.870 -0.162 0.000 1.072 270 L CA 2.178 56.890 54.840 -0.212 0.000 0.755 270 L CB -0.582 41.307 42.059 -0.283 0.000 0.889 270 L HN 0.276 nan 8.230 nan 0.000 0.432 271 I N -0.544 119.956 120.570 -0.117 0.000 2.179 271 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 271 I C 2.719 178.848 176.117 0.020 0.000 1.088 271 I CA 1.433 62.691 61.300 -0.069 0.000 1.357 271 I CB -0.355 37.582 38.000 -0.105 0.000 1.051 271 I HN 0.454 nan 8.210 nan 0.000 0.409 272 S N 0.374 116.106 115.700 0.054 0.000 2.370 272 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 272 S C 1.856 176.504 174.600 0.079 0.000 1.033 272 S CA 1.016 59.265 58.200 0.081 0.000 1.011 272 S CB -0.423 62.838 63.200 0.102 0.000 0.852 272 S HN 0.382 nan 8.310 nan 0.000 0.457 273 E N 1.264 121.504 120.200 0.067 0.000 2.072 273 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 273 E C 2.004 178.629 176.600 0.043 0.000 0.985 273 E CA 0.877 57.299 56.400 0.036 0.000 0.801 273 E CB -0.460 29.205 29.700 -0.058 0.000 0.750 273 E HN 0.656 nan 8.360 nan 0.000 0.452 274 I N 1.231 121.813 120.570 0.020 0.000 2.617 274 I HA -0.192 3.978 4.170 -0.001 0.000 0.256 274 I C 1.452 177.676 176.117 0.177 0.000 1.167 274 I CA 0.587 61.945 61.300 0.095 0.000 1.469 274 I CB 0.088 38.106 38.000 0.031 0.000 1.098 274 I HN -0.041 nan 8.210 nan 0.000 0.436 275 N N 1.038 119.809 118.700 0.118 0.000 2.120 275 N HA -0.238 4.502 4.740 -0.001 0.000 0.188 275 N C 1.481 177.033 175.510 0.070 0.000 1.024 275 N CA 1.698 54.807 53.050 0.099 0.000 0.852 275 N CB -0.434 38.103 38.487 0.083 0.000 1.003 275 N HN 0.442 nan 8.380 nan 0.000 0.424 276 D N -0.227 120.220 120.400 0.078 0.000 2.117 276 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 276 D C 1.789 178.116 176.300 0.046 0.000 0.982 276 D CA 0.574 54.605 54.000 0.051 0.000 0.828 276 D CB -0.229 40.612 40.800 0.069 0.000 0.967 276 D HN 0.174 nan 8.370 nan 0.000 0.464 277 F N 0.918 120.844 119.950 -0.041 0.000 2.134 277 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 277 F C 1.891 177.624 175.800 -0.112 0.000 1.097 277 F CA 1.919 59.880 58.000 -0.064 0.000 1.264 277 F CB -0.528 38.452 39.000 -0.033 0.000 1.001 277 F HN -0.049 nan 8.300 nan 0.000 0.479 278 D N -0.087 120.289 120.400 -0.039 0.000 2.123 278 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 278 D C 1.797 177.925 176.300 -0.285 0.000 0.992 278 D CA 1.799 55.667 54.000 -0.221 0.000 0.833 278 D CB -0.232 40.545 40.800 -0.039 0.000 0.954 278 D HN 0.236 nan 8.370 nan 0.000 0.455 279 D N -0.176 120.110 120.400 -0.189 0.000 2.116 279 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 279 D C 2.009 178.154 176.300 -0.259 0.000 0.998 279 D CA 1.542 55.428 54.000 -0.190 0.000 0.836 279 D CB -0.626 40.100 40.800 -0.123 0.000 0.951 279 D HN 0.344 nan 8.370 nan 0.000 0.449 280 A N 0.518 123.142 122.820 -0.326 0.000 1.933 280 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 280 A C 2.411 179.733 177.584 -0.437 0.000 1.175 280 A CA 0.970 52.777 52.037 -0.383 0.000 0.628 280 A CB -0.718 18.020 19.000 -0.437 0.000 0.814 280 A HN 0.231 nan 8.150 nan 0.000 0.444 281 I N -0.291 119.937 120.570 -0.570 0.000 2.163 281 I HA -0.256 3.914 4.170 -0.001 0.000 0.243 281 I C 2.719 178.627 176.117 -0.349 0.000 1.085 281 I CA 1.318 62.330 61.300 -0.481 0.000 1.347 281 I CB -0.738 36.918 38.000 -0.574 0.000 1.044 281 I HN 0.405 nan 8.210 nan 0.000 0.408 282 G N -0.052 108.549 108.800 -0.331 0.000 2.450 282 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.220 282 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.220 282 G C 1.639 176.403 174.900 -0.227 0.000 1.130 282 G CA 1.403 46.337 45.100 -0.276 0.000 0.760 282 G HN 0.302 nan 8.290 nan 0.000 0.557 283 T N 1.480 115.905 114.554 -0.216 0.000 2.746 283 T HA 0.037 4.387 4.350 -0.001 0.000 0.267 283 T C 2.829 177.452 174.700 -0.128 0.000 1.039 283 T CA 1.479 63.476 62.100 -0.172 0.000 1.142 283 T CB -0.323 68.427 68.868 -0.196 0.000 0.866 283 T HN 0.370 nan 8.240 nan 0.000 0.444 284 A N 0.998 123.725 122.820 -0.154 0.000 1.898 284 A HA 0.077 4.396 4.320 -0.001 0.000 0.216 284 A C 2.299 179.866 177.584 -0.029 0.000 1.181 284 A CA 1.076 53.069 52.037 -0.074 0.000 0.620 284 A CB -0.738 18.195 19.000 -0.111 0.000 0.819 284 A HN 0.454 nan 8.150 nan 0.000 0.442 285 L N -0.999 120.125 121.223 -0.166 0.000 2.109 285 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 285 L C 3.104 179.821 176.870 -0.255 0.000 1.086 285 L CA 0.843 55.505 54.840 -0.297 0.000 0.760 285 L CB -0.537 41.228 42.059 -0.489 0.000 0.910 285 L HN 0.449 nan 8.230 nan 0.000 0.437 286 A N 0.191 122.900 122.820 -0.185 0.000 1.883 286 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 286 A C 2.161 179.695 177.584 -0.083 0.000 1.186 286 A CA 1.702 53.654 52.037 -0.141 0.000 0.624 286 A CB -0.901 18.032 19.000 -0.112 0.000 0.822 286 A HN 0.389 nan 8.150 nan 0.000 0.444 287 F N 1.070 120.946 119.950 -0.123 0.000 2.069 287 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 287 F C 2.555 178.335 175.800 -0.035 0.000 1.113 287 F CA 1.527 59.483 58.000 -0.073 0.000 1.214 287 F CB -0.615 38.351 39.000 -0.057 0.000 0.978 287 F HN 0.250 nan 8.300 nan 0.000 0.474 288 A N 0.115 122.886 122.820 -0.082 0.000 1.908 288 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 288 A C 2.259 179.769 177.584 -0.123 0.000 1.181 288 A CA 2.030 54.011 52.037 -0.094 0.000 0.627 288 A CB -0.745 18.338 19.000 0.138 0.000 0.818 288 A HN 0.507 nan 8.150 nan 0.000 0.445 289 K N -0.757 119.557 120.400 -0.143 0.000 2.057 289 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 289 K C 2.487 179.000 176.600 -0.144 0.000 1.050 289 K CA 1.296 57.521 56.287 -0.103 0.000 0.935 289 K CB -0.219 32.174 32.500 -0.178 0.000 0.715 289 K HN 0.425 nan 8.250 nan 0.000 0.439 290 S N 1.092 116.663 115.700 -0.216 0.000 2.345 290 S HA -0.198 4.271 4.470 -0.001 0.000 0.220 290 S C 1.699 176.129 174.600 -0.284 0.000 1.031 290 S CA 1.829 59.897 58.200 -0.220 0.000 0.996 290 S CB -0.299 62.771 63.200 -0.217 0.000 0.882 290 S HN 0.299 nan 8.310 nan 0.000 0.445 291 D N -0.309 119.782 120.400 -0.515 0.000 2.092 291 D HA -0.035 4.605 4.640 -0.001 0.000 0.193 291 D C 1.493 177.641 176.300 -0.253 0.000 0.994 291 D CA 2.029 55.726 54.000 -0.505 0.000 0.828 291 D CB -0.531 39.681 40.800 -0.980 0.000 0.963 291 D HN 0.563 nan 8.370 nan 0.000 0.450 292 G N -0.306 108.376 108.800 -0.196 0.000 2.184 292 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 292 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 292 G C 0.900 175.746 174.900 -0.091 0.000 0.975 292 G CA 0.661 45.698 45.100 -0.105 0.000 0.642 292 G HN 0.440 nan 8.290 nan 0.000 0.536 293 N N 0.189 118.830 118.700 -0.099 0.000 2.299 293 N HA 0.245 4.984 4.740 -0.001 0.000 0.246 293 N C -0.389 175.083 175.510 -0.064 0.000 1.254 293 N CA 0.586 53.594 53.050 -0.070 0.000 0.879 293 N CB 0.713 39.171 38.487 -0.049 0.000 1.214 293 N HN 0.258 nan 8.380 nan 0.000 0.510 294 T N 0.770 115.294 114.554 -0.049 0.000 2.812 294 T HA 0.370 4.720 4.350 -0.001 0.000 0.282 294 T C -0.764 173.942 174.700 0.010 0.000 0.990 294 T CA -0.484 61.610 62.100 -0.010 0.000 0.960 294 T CB 1.997 70.941 68.868 0.127 0.000 0.948 294 T HN 0.010 nan 8.240 nan 0.000 0.438 295 L N 4.973 126.185 121.223 -0.019 0.000 2.275 295 L HA 0.704 5.043 4.340 -0.001 0.000 0.288 295 L C -0.936 175.945 176.870 0.017 0.000 1.046 295 L CA -0.289 54.542 54.840 -0.014 0.000 0.805 295 L CB 0.879 42.906 42.059 -0.053 0.000 1.193 295 L HN 0.428 nan 8.230 nan 0.000 0.426 296 V N 6.984 126.951 119.914 0.087 0.000 2.417 296 V HA 0.490 4.609 4.120 -0.001 0.000 0.291 296 V C 0.008 176.141 176.094 0.066 0.000 1.024 296 V CA -0.358 62.005 62.300 0.105 0.000 0.861 296 V CB 1.453 33.398 31.823 0.202 0.000 0.985 296 V HN 0.642 nan 8.190 nan 0.000 0.436 297 I N 4.967 125.500 120.570 -0.061 0.000 2.433 297 I HA 0.540 4.710 4.170 -0.001 0.000 0.292 297 I C -0.689 175.380 176.117 -0.079 0.000 1.001 297 I CA -0.768 60.423 61.300 -0.182 0.000 1.119 297 I CB 2.194 39.973 38.000 -0.369 0.000 1.289 297 I HN 0.260 nan 8.210 nan 0.000 0.438 298 V N 5.049 124.922 119.914 -0.069 0.000 2.409 298 V HA 0.642 4.761 4.120 -0.001 0.000 0.291 298 V C -0.083 176.096 176.094 0.141 0.000 1.020 298 V CA -0.197 62.152 62.300 0.082 0.000 0.848 298 V CB 1.712 33.575 31.823 0.067 0.000 0.990 298 V HN 0.872 nan 8.190 nan 0.000 0.430 299 T N 3.058 117.677 114.554 0.109 0.000 2.647 299 T HA 0.694 5.044 4.350 -0.001 0.000 0.295 299 T C -0.823 173.919 174.700 0.070 0.000 1.126 299 T CA -0.214 61.925 62.100 0.064 0.000 1.040 299 T CB 2.140 70.951 68.868 -0.095 0.000 1.472 299 T HN 0.643 nan 8.240 nan 0.000 0.500 300 S N 0.488 116.237 115.700 0.082 0.000 2.667 300 S HA 0.408 4.877 4.470 -0.001 0.000 0.292 300 S C 0.156 174.891 174.600 0.225 0.000 1.126 300 S CA -0.670 57.566 58.200 0.060 0.000 0.881 300 S CB 1.685 64.841 63.200 -0.073 0.000 1.132 300 S HN 0.878 nan 8.310 nan 0.000 0.492 301 D N -0.090 120.362 120.400 0.088 0.000 2.271 301 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 301 D C 0.403 176.713 176.300 0.017 0.000 0.967 301 D CA 1.169 55.223 54.000 0.089 0.000 0.867 301 D CB -0.240 40.584 40.800 0.039 0.000 0.960 301 D HN 0.813 nan 8.370 nan 0.000 0.509 302 H N -3.629 115.435 119.070 -0.011 0.000 2.894 302 H HA 0.446 5.001 4.556 -0.001 0.000 0.282 302 H C -1.322 173.957 175.328 -0.082 0.000 1.448 302 H CA -1.077 54.939 56.048 -0.053 0.000 1.158 302 H CB 0.545 30.238 29.762 -0.114 0.000 1.818 302 H HN -0.136 nan 8.280 nan 0.000 0.493 303 E N 0.577 120.834 120.200 0.095 0.000 2.248 303 E HA 0.450 4.799 4.350 -0.001 0.000 0.272 303 E C -0.848 175.863 176.600 0.186 0.000 1.008 303 E CA -0.265 56.177 56.400 0.069 0.000 0.856 303 E CB 1.798 31.544 29.700 0.076 0.000 1.120 303 E HN 0.766 nan 8.360 nan 0.000 0.397 304 T N 0.355 114.968 114.554 0.097 0.000 2.916 304 T HA 0.541 4.890 4.350 -0.001 0.000 0.298 304 T C 0.471 175.254 174.700 0.138 0.000 1.031 304 T CA 0.467 62.629 62.100 0.102 0.000 0.993 304 T CB 0.939 69.800 68.868 -0.013 0.000 1.045 304 T HN 0.603 nan 8.240 nan 0.000 0.454 305 G N 2.294 111.200 108.800 0.176 0.000 2.194 305 G HA2 0.055 4.015 3.960 -0.001 0.000 0.236 305 G HA3 0.055 4.015 3.960 -0.001 0.000 0.236 305 G C 1.262 176.399 174.900 0.394 0.000 0.987 305 G CA 0.619 45.922 45.100 0.339 0.000 0.635 305 G HN 2.343 nan 8.290 nan 0.000 0.520 306 G N -0.228 108.715 108.800 0.237 0.000 2.341 306 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.292 306 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.292 306 G C 0.371 175.324 174.900 0.089 0.000 1.021 306 G CA 0.609 45.799 45.100 0.150 0.000 0.905 306 G HN 1.923 nan 8.290 nan 0.000 0.508 307 F N 1.686 121.569 119.950 -0.112 0.000 2.612 307 F HA 0.434 4.961 4.527 -0.000 0.000 0.389 307 F C 0.652 176.275 175.800 -0.296 0.000 1.055 307 F CA 1.026 58.761 58.000 -0.442 0.000 1.232 307 F CB 0.666 39.460 39.000 -0.344 0.000 1.044 307 F HN 0.094 nan 8.300 nan 0.000 0.560 308 T N 7.819 121.769 114.554 -1.007 0.000 2.921 308 T HA 0.346 4.696 4.350 -0.001 0.000 0.297 308 T C -0.102 174.104 174.700 -0.823 0.000 1.013 308 T CA -0.689 60.995 62.100 -0.693 0.000 0.990 308 T CB 1.287 69.928 68.868 -0.378 0.000 1.023 308 T HN 0.494 nan 8.240 nan 0.000 0.447 309 L N 2.626 123.490 121.223 -0.599 0.000 2.583 309 L HA 0.446 4.785 4.340 -0.001 0.000 0.239 309 L C 1.248 177.899 176.870 -0.365 0.000 1.347 309 L CA -0.577 53.985 54.840 -0.464 0.000 1.246 309 L CB -0.741 41.108 42.059 -0.350 0.000 1.496 309 L HN 0.744 nan 8.230 nan 0.000 0.413 310 A N 0.930 123.546 122.820 -0.340 0.000 2.455 310 A HA 0.537 4.857 4.320 -0.001 0.000 0.244 310 A C 0.754 178.188 177.584 -0.250 0.000 1.099 310 A CA 0.104 51.980 52.037 -0.269 0.000 0.786 310 A CB 0.339 19.218 19.000 -0.203 0.000 1.051 310 A HN 0.551 nan 8.150 nan 0.000 0.508 311 A N 0.530 123.196 122.820 -0.257 0.000 2.388 311 A HA 0.469 4.788 4.320 -0.001 0.000 0.257 311 A C 0.572 178.102 177.584 -0.090 0.000 1.095 311 A CA -0.175 51.736 52.037 -0.209 0.000 0.791 311 A CB -0.039 18.854 19.000 -0.180 0.000 1.029 311 A HN 0.896 nan 8.150 nan 0.000 0.489 312 K N 1.608 121.974 120.400 -0.057 0.000 2.485 312 K HA 0.154 4.473 4.320 -0.001 0.000 0.277 312 K C -0.306 176.251 176.600 -0.072 0.000 0.990 312 K CA 0.275 56.535 56.287 -0.044 0.000 0.994 312 K CB 0.235 32.722 32.500 -0.021 0.000 0.906 312 K HN 0.604 nan 8.250 nan 0.000 0.488 313 S N 3.339 118.986 115.700 -0.089 0.000 2.475 313 S HA 0.257 4.727 4.470 -0.001 0.000 0.281 313 S C -0.604 173.858 174.600 -0.230 0.000 1.198 313 S CA -0.925 57.185 58.200 -0.150 0.000 1.063 313 S CB 0.745 63.891 63.200 -0.090 0.000 0.972 313 S HN 0.558 nan 8.310 nan 0.000 0.486 314 N N 2.191 120.600 118.700 -0.485 0.000 2.417 314 N HA 0.675 5.414 4.740 -0.001 0.000 0.300 314 N C 0.160 175.421 175.510 -0.414 0.000 1.102 314 N CA -0.509 52.224 53.050 -0.528 0.000 0.886 314 N CB 1.288 39.250 38.487 -0.876 0.000 1.203 314 N HN 0.667 nan 8.380 nan 0.000 0.496 321 E N 1.118 121.365 120.200 0.079 0.000 2.155 321 E HA 0.568 4.917 4.350 -0.001 0.000 0.264 321 E C -1.383 175.277 176.600 0.101 0.000 0.886 321 E CA -0.950 55.475 56.400 0.041 0.000 0.752 321 E CB 1.400 31.102 29.700 0.003 0.000 1.133 321 E HN 0.567 nan 8.360 nan 0.000 0.414 322 Y N -0.312 120.002 120.300 0.023 0.000 2.524 322 Y HA 0.619 5.169 4.550 -0.000 0.000 0.344 322 Y C -0.374 175.552 175.900 0.044 0.000 1.012 322 Y CA -1.189 56.926 58.100 0.025 0.000 1.068 322 Y CB 1.186 39.652 38.460 0.010 0.000 1.249 322 Y HN 0.110 nan 8.280 nan 0.000 0.468 323 S N 2.048 117.839 115.700 0.150 0.000 2.523 323 S HA 0.150 4.619 4.470 -0.001 0.000 0.275 323 S C -1.066 173.672 174.600 0.230 0.000 1.281 323 S CA -0.432 57.854 58.200 0.143 0.000 1.050 323 S CB 0.225 63.604 63.200 0.299 0.000 0.937 323 S HN 0.674 nan 8.310 nan 0.000 0.492 324 D N 1.868 122.358 120.400 0.148 0.000 2.453 324 D HA 0.223 4.863 4.640 -0.001 0.000 0.238 324 D C -0.229 176.237 176.300 0.277 0.000 1.088 324 D CA -0.544 53.585 54.000 0.214 0.000 0.854 324 D CB 0.340 41.197 40.800 0.095 0.000 1.076 324 D HN 0.422 nan 8.370 nan 0.000 0.533 325 Y N 1.624 121.944 120.300 0.032 0.000 2.616 325 Y HA -0.087 4.463 4.550 -0.000 0.000 0.296 325 Y C 2.509 178.405 175.900 -0.006 0.000 1.154 325 Y CA 1.036 59.136 58.100 -0.000 0.000 1.325 325 Y CB -0.628 37.835 38.460 0.005 0.000 1.007 325 Y HN 0.481 nan 8.280 nan 0.000 0.542 326 T N -2.824 111.824 114.554 0.158 0.000 2.833 326 T HA 0.055 4.405 4.350 -0.001 0.000 0.269 326 T C 0.837 175.559 174.700 0.036 0.000 1.054 326 T CA 1.351 63.503 62.100 0.088 0.000 1.135 326 T CB -0.447 68.468 68.868 0.077 0.000 0.869 326 T HN 0.304 nan 8.240 nan 0.000 0.466 327 E N -0.001 120.209 120.200 0.017 0.000 2.410 327 E HA 0.755 5.105 4.350 -0.001 0.000 0.269 327 E C -1.054 175.509 176.600 -0.063 0.000 0.937 327 E CA -1.121 55.267 56.400 -0.020 0.000 0.793 327 E CB 1.153 30.860 29.700 0.012 0.000 1.314 327 E HN 0.510 nan 8.360 nan 0.000 0.447 328 I N 0.476 121.007 120.570 -0.064 0.000 2.412 328 I HA 0.617 4.787 4.170 -0.001 0.000 0.296 328 I C 0.599 176.744 176.117 0.046 0.000 0.987 328 I CA -0.766 60.497 61.300 -0.061 0.000 1.180 328 I CB 2.363 40.302 38.000 -0.101 0.000 1.340 328 I HN 0.591 nan 8.210 nan 0.000 0.455 329 G N 6.183 114.967 108.800 -0.026 0.000 2.744 329 G HA2 0.571 4.530 3.960 -0.001 0.000 0.309 329 G HA3 0.571 4.530 3.960 -0.001 0.000 0.309 329 G C -2.891 171.955 174.900 -0.089 0.000 1.328 329 G CA -1.304 43.790 45.100 -0.010 0.000 1.034 329 G HN 0.252 nan 8.290 nan 0.000 0.518 330 P HA 0.193 nan 4.420 nan 0.000 0.265 330 P C 0.383 177.525 177.300 -0.264 0.000 1.193 330 P CA 0.262 63.169 63.100 -0.322 0.000 0.765 330 P CB 1.009 32.576 31.700 -0.221 0.000 0.823 331 T N -0.240 114.060 114.554 -0.423 0.000 2.887 331 T HA 0.789 5.138 4.350 -0.001 0.000 0.292 331 T C -0.878 173.584 174.700 -0.397 0.000 1.087 331 T CA -0.687 61.292 62.100 -0.203 0.000 1.009 331 T CB 1.043 69.846 68.868 -0.108 0.000 1.203 331 T HN 0.078 nan 8.240 nan 0.000 0.518 332 F N -0.073 119.892 119.950 0.024 0.000 2.603 332 F HA 0.606 5.133 4.527 -0.001 0.000 0.317 332 F C 1.163 176.985 175.800 0.037 0.000 1.066 332 F CA -0.887 57.150 58.000 0.062 0.000 0.941 332 F CB 2.697 41.757 39.000 0.100 0.000 1.291 332 F HN 0.792 nan 8.300 nan 0.000 0.472 333 S N -1.537 114.317 115.700 0.257 0.000 2.733 333 S HA 0.288 4.758 4.470 -0.001 0.000 0.247 333 S C 0.010 174.690 174.600 0.134 0.000 1.043 333 S CA 0.056 58.343 58.200 0.146 0.000 1.066 333 S CB 0.558 63.810 63.200 0.087 0.000 1.045 333 S HN 0.729 nan 8.310 nan 0.000 0.586 334 T N -0.645 114.010 114.554 0.169 0.000 2.853 334 T HA 0.579 4.929 4.350 -0.001 0.000 0.311 334 T C 0.536 175.306 174.700 0.115 0.000 1.307 334 T CA 0.135 62.307 62.100 0.121 0.000 1.019 334 T CB 1.240 70.172 68.868 0.106 0.000 1.264 334 T HN 0.157 nan 8.240 nan 0.000 0.497 335 G N 0.500 109.353 108.800 0.088 0.000 2.985 335 G HA2 0.500 4.460 3.960 -0.001 0.000 0.209 335 G HA3 0.500 4.460 3.960 -0.001 0.000 0.209 335 G C 0.618 175.638 174.900 0.200 0.000 1.165 335 G CA 0.361 45.522 45.100 0.102 0.000 0.776 335 G HN 0.965 nan 8.290 nan 0.000 0.541 336 G N -1.353 107.535 108.800 0.146 0.000 3.108 336 G HA2 0.554 4.514 3.960 -0.001 0.000 0.268 336 G HA3 0.554 4.514 3.960 -0.001 0.000 0.268 336 G C -0.976 174.016 174.900 0.154 0.000 1.361 336 G CA -0.947 44.241 45.100 0.147 0.000 1.047 336 G HN 0.350 nan 8.290 nan 0.000 0.540 337 H N -0.945 118.138 119.070 0.021 0.000 2.603 337 H HA 0.458 5.013 4.556 -0.001 0.000 0.370 337 H C 0.498 175.840 175.328 0.023 0.000 1.225 337 H CA 0.119 56.150 56.048 -0.028 0.000 1.410 337 H CB 1.252 30.867 29.762 -0.246 0.000 1.495 337 H HN 0.550 nan 8.280 nan 0.000 0.602 338 S N -0.089 115.728 115.700 0.195 0.000 2.634 338 S HA 0.547 5.017 4.470 -0.001 0.000 0.296 338 S C 0.301 174.970 174.600 0.116 0.000 1.104 338 S CA -0.584 57.693 58.200 0.128 0.000 0.920 338 S CB 1.907 65.171 63.200 0.106 0.000 1.111 338 S HN 0.749 nan 8.310 nan 0.000 0.493 339 A N 1.036 123.904 122.820 0.081 0.000 2.327 339 A HA 0.376 4.696 4.320 -0.001 0.000 0.228 339 A C 1.035 178.650 177.584 0.052 0.000 1.275 339 A CA 0.096 52.173 52.037 0.066 0.000 0.875 339 A CB -1.162 17.867 19.000 0.049 0.000 0.925 339 A HN 0.913 nan 8.150 nan 0.000 0.493 340 T N 0.354 114.940 114.554 0.053 0.000 2.903 340 T HA 0.351 4.701 4.350 -0.001 0.000 0.314 340 T C 0.358 175.073 174.700 0.024 0.000 1.078 340 T CA -0.226 61.893 62.100 0.032 0.000 1.114 340 T CB -0.143 68.743 68.868 0.030 0.000 0.987 340 T HN 0.306 nan 8.240 nan 0.000 0.548 341 L N 3.965 125.190 121.223 0.003 0.000 2.483 341 L HA 0.281 4.620 4.340 -0.001 0.000 0.275 341 L C 0.299 177.155 176.870 -0.023 0.000 1.220 341 L CA -0.452 54.378 54.840 -0.018 0.000 0.833 341 L CB 0.218 42.252 42.059 -0.041 0.000 1.102 341 L HN 0.514 nan 8.230 nan 0.000 0.490 342 I N 2.459 123.008 120.570 -0.036 0.000 2.465 342 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 342 I C -2.297 173.763 176.117 -0.095 0.000 1.014 342 I CA -2.574 58.707 61.300 -0.032 0.000 1.093 342 I CB 1.718 39.731 38.000 0.021 0.000 1.267 342 I HN 0.233 nan 8.210 nan 0.000 0.431 343 P HA 0.204 nan 4.420 nan 0.000 0.271 343 P C -0.621 176.465 177.300 -0.358 0.000 1.216 343 P CA -0.150 62.768 63.100 -0.303 0.000 0.771 343 P CB 0.801 32.301 31.700 -0.333 0.000 0.864 344 V N 4.431 124.069 119.914 -0.459 0.000 2.495 344 V HA 0.456 4.576 4.120 -0.001 0.000 0.298 344 V C -0.376 175.366 176.094 -0.587 0.000 1.031 344 V CA -0.336 61.764 62.300 -0.334 0.000 0.871 344 V CB 0.916 32.696 31.823 -0.072 0.000 0.988 344 V HN 0.338 nan 8.190 nan 0.000 0.432 345 F N 2.607 122.392 119.950 -0.276 0.000 2.495 345 F HA 0.844 5.370 4.527 -0.001 0.000 0.327 345 F C 0.375 175.857 175.800 -0.529 0.000 1.103 345 F CA -0.541 57.109 58.000 -0.583 0.000 0.949 345 F CB 2.045 40.189 39.000 -1.427 0.000 1.142 345 F HN 0.573 nan 8.300 nan 0.000 0.457 346 A N 3.023 125.827 122.820 -0.027 0.000 2.449 346 A HA 0.756 5.075 4.320 -0.001 0.000 0.302 346 A C -2.328 175.538 177.584 0.470 0.000 1.048 346 A CA -0.685 51.431 52.037 0.132 0.000 0.708 346 A CB 1.324 20.264 19.000 -0.101 0.000 1.274 346 A HN 0.748 nan 8.150 nan 0.000 0.410 347 Y N 1.128 121.614 120.300 0.310 0.000 2.457 347 Y HA 0.610 5.160 4.550 -0.001 0.000 0.343 347 Y C 0.221 176.158 175.900 0.062 0.000 0.994 347 Y CA 0.562 58.772 58.100 0.183 0.000 1.031 347 Y CB 1.811 40.286 38.460 0.025 0.000 1.246 347 Y HN 2.108 nan 8.280 nan 0.000 0.449 348 G N 4.341 112.636 108.800 -0.841 0.000 2.384 348 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.668 348 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.668 348 G C -3.272 171.464 174.900 -0.274 0.000 1.280 348 G CA -1.211 43.571 45.100 -0.530 0.000 0.992 348 G HN 0.516 nan 8.290 nan 0.000 0.512 349 P HA 0.374 nan 4.420 nan 0.000 0.263 349 P C 1.041 178.305 177.300 -0.060 0.000 1.195 349 P CA 2.228 65.262 63.100 -0.110 0.000 0.762 349 P CB 0.704 32.350 31.700 -0.091 0.000 0.799 350 G N 2.870 111.649 108.800 -0.035 0.000 2.176 350 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.253 350 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.253 350 G C 1.296 176.277 174.900 0.136 0.000 0.979 350 G CA 0.516 45.630 45.100 0.023 0.000 0.641 350 G HN 0.560 nan 8.290 nan 0.000 0.530 351 S N 0.213 115.972 115.700 0.099 0.000 2.442 351 S HA -0.036 4.433 4.470 -0.001 0.000 0.236 351 S C 1.688 176.441 174.600 0.254 0.000 1.007 351 S CA 1.834 60.150 58.200 0.193 0.000 0.965 351 S CB -0.136 63.099 63.200 0.057 0.000 0.773 351 S HN 0.480 nan 8.310 nan 0.000 0.504 352 E N 1.434 121.707 120.200 0.121 0.000 2.265 352 E HA -0.067 4.283 4.350 -0.001 0.000 0.196 352 E C 1.846 178.473 176.600 0.046 0.000 0.996 352 E CA 1.032 57.479 56.400 0.078 0.000 0.832 352 E CB -0.367 29.347 29.700 0.022 0.000 0.756 352 E HN 0.656 nan 8.360 nan 0.000 0.491 353 E N -0.498 119.703 120.200 0.002 0.000 2.265 353 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 353 E C 0.463 176.801 176.600 -0.437 0.000 0.996 353 E CA 0.820 57.059 56.400 -0.267 0.000 0.832 353 E CB -0.132 29.300 29.700 -0.447 0.000 0.756 353 E HN 0.308 nan 8.360 nan 0.000 0.491 354 F N 0.082 120.006 119.950 -0.044 0.000 2.693 354 F HA 0.247 4.773 4.527 -0.001 0.000 0.303 354 F C 1.083 176.983 175.800 0.166 0.000 1.097 354 F CA -0.403 57.606 58.000 0.015 0.000 1.330 354 F CB -0.200 38.836 39.000 0.060 0.000 1.067 354 F HN -0.010 nan 8.300 nan 0.000 0.565 355 I N -1.870 118.826 120.570 0.211 0.000 3.418 355 I HA 0.733 4.903 4.170 -0.001 0.000 0.279 355 I C 1.213 177.466 176.117 0.227 0.000 1.143 355 I CA -0.245 61.167 61.300 0.186 0.000 0.983 355 I CB -0.294 37.772 38.000 0.110 0.000 1.558 355 I HN 0.234 nan 8.210 nan 0.000 0.766 356 G N 1.504 110.396 108.800 0.153 0.000 2.697 356 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.240 356 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.240 356 G C -0.734 174.273 174.900 0.179 0.000 1.346 356 G CA 0.018 45.211 45.100 0.154 0.000 0.887 356 G HN 0.866 nan 8.290 nan 0.000 0.569 357 I N 1.005 121.673 120.570 0.163 0.000 2.436 357 I HA 0.671 4.841 4.170 -0.001 0.000 0.289 357 I C -0.082 176.122 176.117 0.144 0.000 1.010 357 I CA -0.790 60.522 61.300 0.019 0.000 1.098 357 I CB 1.764 39.758 38.000 -0.009 0.000 1.266 357 I HN 0.778 nan 8.210 nan 0.000 0.434 358 Y N 2.770 123.090 120.300 0.033 0.000 2.689 358 Y HA 0.515 5.064 4.550 -0.001 0.000 0.333 358 Y C -0.709 175.233 175.900 0.070 0.000 1.208 358 Y CA -1.482 56.643 58.100 0.043 0.000 1.055 358 Y CB 0.506 38.988 38.460 0.037 0.000 1.304 358 Y HN 0.298 nan 8.280 nan 0.000 0.455 359 E N 2.091 122.438 120.200 0.245 0.000 2.413 359 E HA -0.027 4.323 4.350 -0.001 0.000 0.263 359 E C 0.635 177.407 176.600 0.286 0.000 1.015 359 E CA 0.383 56.895 56.400 0.188 0.000 0.916 359 E CB 0.626 30.422 29.700 0.159 0.000 0.947 359 E HN 0.845 nan 8.360 nan 0.000 0.440 360 N N 3.582 122.416 118.700 0.223 0.000 2.132 360 N HA -0.297 4.442 4.740 -0.001 0.000 0.191 360 N C 0.872 176.650 175.510 0.447 0.000 1.015 360 N CA 1.845 55.113 53.050 0.364 0.000 0.864 360 N CB -0.655 37.967 38.487 0.224 0.000 1.006 360 N HN 0.554 nan 8.380 nan 0.000 0.430 361 N N 0.482 119.361 118.700 0.297 0.000 2.453 361 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 361 N C 0.652 176.436 175.510 0.457 0.000 1.041 361 N CA 0.798 54.035 53.050 0.312 0.000 0.900 361 N CB -0.149 38.450 38.487 0.187 0.000 0.961 361 N HN 0.292 nan 8.380 nan 0.000 0.443 362 E N 0.854 121.323 120.200 0.448 0.000 2.347 362 E HA 0.010 4.359 4.350 -0.001 0.000 0.196 362 E C 2.002 178.798 176.600 0.325 0.000 1.008 362 E CA -0.037 56.596 56.400 0.389 0.000 0.852 362 E CB -0.036 29.794 29.700 0.217 0.000 0.783 362 E HN 0.405 nan 8.360 nan 0.000 0.505 363 I N 0.847 121.699 120.570 0.470 0.000 2.151 363 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 363 I C 2.327 178.669 176.117 0.376 0.000 1.080 363 I CA 1.219 62.795 61.300 0.460 0.000 1.339 363 I CB -1.101 37.169 38.000 0.450 0.000 1.039 363 I HN 0.079 nan 8.210 nan 0.000 0.409 364 F N 2.084 122.169 119.950 0.225 0.000 2.043 364 F HA -0.305 4.221 4.527 -0.001 0.000 0.297 364 F C 2.899 178.646 175.800 -0.089 0.000 1.121 364 F CA 2.063 60.088 58.000 0.043 0.000 1.199 364 F CB -0.596 38.340 39.000 -0.108 0.000 0.968 364 F HN 0.172 nan 8.300 nan 0.000 0.478 365 H N 0.227 119.450 119.070 0.254 0.000 2.421 365 H HA -0.086 4.470 4.556 -0.001 0.000 0.298 365 H C 2.146 177.392 175.328 -0.137 0.000 1.087 365 H CA 1.649 57.736 56.048 0.065 0.000 1.330 365 H CB -0.295 29.557 29.762 0.150 0.000 1.388 365 H HN 0.393 nan 8.280 nan 0.000 0.526 366 K N 0.274 120.620 120.400 -0.090 0.000 2.103 366 K HA -0.020 4.300 4.320 -0.001 0.000 0.204 366 K C 2.317 178.796 176.600 -0.202 0.000 1.052 366 K CA 0.581 56.666 56.287 -0.337 0.000 0.945 366 K CB 0.137 32.150 32.500 -0.813 0.000 0.722 366 K HN 0.111 nan 8.250 nan 0.000 0.443 367 I N 0.894 121.453 120.570 -0.019 0.000 2.099 367 I HA -0.315 3.855 4.170 -0.001 0.000 0.239 367 I C 2.239 178.174 176.117 -0.303 0.000 1.066 367 I CA 0.834 62.115 61.300 -0.031 0.000 1.324 367 I CB -0.276 37.729 38.000 0.009 0.000 1.037 367 I HN 0.111 nan 8.210 nan 0.000 0.401 368 L N 1.239 122.222 121.223 -0.401 0.000 2.021 368 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 368 L C 2.507 179.222 176.870 -0.259 0.000 1.074 368 L CA 2.011 56.632 54.840 -0.365 0.000 0.760 368 L CB -0.878 40.929 42.059 -0.421 0.000 0.889 368 L HN 0.195 nan 8.230 nan 0.000 0.433 369 K N -0.888 119.392 120.400 -0.199 0.000 2.026 369 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 369 K C 1.948 178.438 176.600 -0.182 0.000 1.048 369 K CA 2.126 58.319 56.287 -0.156 0.000 0.929 369 K CB -0.223 32.191 32.500 -0.143 0.000 0.713 369 K HN 0.402 nan 8.250 nan 0.000 0.439 370 V N -0.468 119.324 119.914 -0.203 0.000 2.667 370 V HA -0.126 3.993 4.120 -0.001 0.000 0.252 370 V C 2.135 178.082 176.094 -0.245 0.000 1.065 370 V CA 1.995 64.191 62.300 -0.173 0.000 1.083 370 V CB -1.091 30.684 31.823 -0.081 0.000 0.692 370 V HN 0.500 nan 8.190 nan 0.000 0.468 371 T N -2.802 111.494 114.554 -0.430 0.000 3.043 371 T HA 0.054 4.403 4.350 -0.001 0.000 0.263 371 T C 1.178 175.580 174.700 -0.496 0.000 1.094 371 T CA 0.699 62.375 62.100 -0.706 0.000 1.127 371 T CB -0.477 67.361 68.868 -1.718 0.000 0.905 371 T HN 0.579 nan 8.240 nan 0.000 0.490 372 K N -0.098 120.114 120.400 -0.313 0.000 3.088 372 K HA -0.123 4.197 4.320 -0.001 0.000 0.273 372 K C -0.579 176.043 176.600 0.037 0.000 1.111 372 K CA 0.445 56.666 56.287 -0.109 0.000 0.803 372 K CB -1.753 30.714 32.500 -0.054 0.000 1.226 372 K HN 0.458 nan 8.250 nan 0.000 0.485 373 W N 1.795 123.079 121.300 -0.028 0.000 2.170 373 W HA 0.053 4.712 4.660 -0.001 0.000 0.342 373 W C 0.846 177.357 176.519 -0.014 0.000 1.294 373 W CA -0.551 56.781 57.345 -0.022 0.000 1.246 373 W CB -0.349 29.089 29.460 -0.037 0.000 1.156 373 W HN 0.088 nan 8.180 nan 0.000 0.572 374 N N 2.459 121.303 118.700 0.241 0.000 2.468 374 N HA 0.037 4.776 4.740 -0.001 0.000 0.265 374 N C 0.477 176.070 175.510 0.140 0.000 1.199 374 N CA -0.208 52.927 53.050 0.141 0.000 0.928 374 N CB 0.634 39.176 38.487 0.092 0.000 1.059 374 N HN 0.327 nan 8.380 nan 0.000 0.467 375 Q N 0.000 119.875 119.800 0.125 0.000 2.315 375 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 375 Q CA 0.000 55.887 55.803 0.140 0.000 1.022 375 Q CB 0.000 28.826 28.738 0.146 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481