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 1nak_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGVSIT SGYWNWIRKF PGNKFEYMGY DATA SEQUENCE ISKSGSAYYN PSLKSRISFT RDTSKNQFYL KVTTEDTATY YcAIDDFXXX DATA SEQUENCE DIWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.044 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 2.989 122.939 119.914 0.060 0.000 2.583 2 V HA 0.193 4.313 4.120 0.000 0.000 0.287 2 V C 0.221 176.363 176.094 0.081 0.000 1.051 2 V CA -0.068 62.283 62.300 0.085 0.000 1.010 2 V CB 1.110 33.010 31.823 0.127 0.000 0.988 2 V HN 0.533 nan 8.190 nan 0.000 0.478 3 Q N 4.390 124.232 119.800 0.070 0.000 2.347 3 Q HA 0.658 4.999 4.340 0.000 0.000 0.271 3 Q C -1.567 174.457 176.000 0.041 0.000 1.064 3 Q CA -0.731 55.106 55.803 0.057 0.000 0.800 3 Q CB 3.039 31.795 28.738 0.030 0.000 1.304 3 Q HN 0.536 nan 8.270 nan 0.000 0.438 4 L N 1.555 122.812 121.223 0.056 0.000 2.365 4 L HA 0.474 4.814 4.340 0.000 0.000 0.273 4 L C -0.479 176.397 176.870 0.010 0.000 1.000 4 L CA -0.334 54.517 54.840 0.018 0.000 0.819 4 L CB 2.212 44.319 42.059 0.080 0.000 1.284 4 L HN 0.499 nan 8.230 nan 0.000 0.418 5 Q N 2.581 122.344 119.800 -0.062 0.000 2.275 5 Q HA 0.421 4.761 4.340 0.000 0.000 0.266 5 Q C -1.520 174.434 176.000 -0.078 0.000 1.002 5 Q CA -0.675 55.102 55.803 -0.043 0.000 0.761 5 Q CB 1.942 30.649 28.738 -0.052 0.000 1.255 5 Q HN 0.603 nan 8.270 nan 0.000 0.446 6 E N 1.374 121.568 120.200 -0.010 0.000 2.242 6 E HA 0.557 4.907 4.350 0.000 0.000 0.275 6 E C -0.888 175.715 176.600 0.004 0.000 1.002 6 E CA -0.325 56.085 56.400 0.018 0.000 0.841 6 E CB 1.854 31.634 29.700 0.134 0.000 1.109 6 E HN 0.605 nan 8.360 nan 0.000 0.394 7 S N 0.326 116.025 115.700 -0.002 0.000 2.607 7 S HA 0.945 5.415 4.470 0.000 0.000 0.273 7 S C -0.086 174.496 174.600 -0.031 0.000 1.148 7 S CA -0.281 57.906 58.200 -0.022 0.000 0.833 7 S CB 2.038 65.219 63.200 -0.031 0.000 1.130 7 S HN 0.864 nan 8.310 nan 0.000 0.470 8 G N 0.482 109.252 108.800 -0.051 0.000 2.333 8 G HA2 0.483 4.443 3.960 0.000 0.000 0.288 8 G HA3 0.483 4.443 3.960 0.000 0.000 0.288 8 G C -3.397 171.456 174.900 -0.080 0.000 1.286 8 G CA -0.393 44.664 45.100 -0.072 0.000 0.865 8 G HN 0.826 nan 8.290 nan 0.000 0.506 9 P HA 0.331 nan 4.420 nan 0.000 0.284 9 P C 0.518 177.768 177.300 -0.084 0.000 1.253 9 P CA 0.029 63.080 63.100 -0.081 0.000 0.800 9 P CB 1.704 33.361 31.700 -0.073 0.000 0.961 10 S N 1.669 117.321 115.700 -0.081 0.000 2.575 10 S HA 0.210 4.680 4.470 0.000 0.000 0.215 10 S C 0.442 175.007 174.600 -0.059 0.000 0.966 10 S CA -0.200 57.954 58.200 -0.077 0.000 0.911 10 S CB -0.328 62.812 63.200 -0.100 0.000 0.780 10 S HN 0.398 nan 8.310 nan 0.000 0.514 11 L N 1.112 122.311 121.223 -0.040 0.000 2.493 11 L HA 0.734 5.074 4.340 0.000 0.000 0.265 11 L C -1.550 175.327 176.870 0.011 0.000 0.954 11 L CA -0.673 54.170 54.840 0.005 0.000 0.844 11 L CB 2.135 44.218 42.059 0.039 0.000 1.302 11 L HN 0.022 nan 8.230 nan 0.000 0.405 12 V N 3.808 123.740 119.914 0.030 0.000 2.888 12 V HA 0.514 4.634 4.120 0.000 0.000 0.309 12 V C -0.429 175.690 176.094 0.042 0.000 1.114 12 V CA -1.044 61.266 62.300 0.017 0.000 0.940 12 V CB 2.343 34.160 31.823 -0.011 0.000 1.021 12 V HN 0.661 nan 8.190 nan 0.000 0.426 13 K N 3.285 123.703 120.400 0.031 0.000 2.218 13 K HA 0.421 4.741 4.320 0.000 0.000 0.276 13 K C -2.609 174.006 176.600 0.026 0.000 1.022 13 K CA -1.543 54.765 56.287 0.035 0.000 0.946 13 K CB 0.958 33.472 32.500 0.023 0.000 1.000 13 K HN 0.364 nan 8.250 nan 0.000 0.468 14 P HA -0.120 nan 4.420 nan 0.000 0.264 14 P C 0.176 177.483 177.300 0.012 0.000 1.183 14 P CA 0.727 63.842 63.100 0.024 0.000 0.763 14 P CB 0.862 32.577 31.700 0.026 0.000 0.807 15 S N 0.327 116.031 115.700 0.007 0.000 1.895 15 S HA -0.183 4.287 4.470 0.000 0.000 0.245 15 S C 0.400 174.994 174.600 -0.010 0.000 1.057 15 S CA 0.983 59.182 58.200 -0.002 0.000 1.369 15 S CB -1.673 61.525 63.200 -0.003 0.000 1.690 15 S HN 0.615 nan 8.310 nan 0.000 0.555 16 Q N 1.313 121.108 119.800 -0.009 0.000 2.308 16 Q HA 0.514 4.854 4.340 0.000 0.000 0.207 16 Q C 0.453 176.436 176.000 -0.029 0.000 1.035 16 Q CA 0.294 56.085 55.803 -0.019 0.000 1.008 16 Q CB 0.777 29.505 28.738 -0.017 0.000 1.168 16 Q HN 0.611 nan 8.270 nan 0.000 0.565 17 T N -1.345 113.184 114.554 -0.042 0.000 2.867 17 T HA 0.527 4.877 4.350 0.000 0.000 0.282 17 T C -0.730 173.924 174.700 -0.077 0.000 1.000 17 T CA -0.900 61.165 62.100 -0.058 0.000 1.042 17 T CB 0.814 69.645 68.868 -0.062 0.000 0.973 17 T HN 0.314 nan 8.240 nan 0.000 0.465 18 L N 2.516 123.676 121.223 -0.105 0.000 2.307 18 L HA 0.684 5.024 4.340 0.000 0.000 0.282 18 L C -0.459 176.309 176.870 -0.171 0.000 1.051 18 L CA 0.131 54.876 54.840 -0.158 0.000 0.804 18 L CB 1.619 43.539 42.059 -0.231 0.000 1.197 18 L HN 0.865 nan 8.230 nan 0.000 0.431 19 S N 5.971 121.573 115.700 -0.163 0.000 2.756 19 S HA 0.652 5.122 4.470 0.000 0.000 0.303 19 S C -0.652 173.871 174.600 -0.129 0.000 1.135 19 S CA -0.552 57.571 58.200 -0.129 0.000 1.066 19 S CB 0.730 63.877 63.200 -0.088 0.000 1.008 19 S HN 0.519 nan 8.310 nan 0.000 0.482 20 L N 2.046 123.176 121.223 -0.155 0.000 2.322 20 L HA 0.744 5.084 4.340 0.000 0.000 0.269 20 L C 0.055 176.969 176.870 0.074 0.000 1.012 20 L CA -0.688 54.085 54.840 -0.113 0.000 0.815 20 L CB 1.983 43.874 42.059 -0.279 0.000 1.295 20 L HN 0.424 nan 8.230 nan 0.000 0.438 21 T N -0.179 114.430 114.554 0.091 0.000 2.893 21 T HA 0.283 4.633 4.350 0.000 0.000 0.293 21 T C -1.296 173.321 174.700 -0.138 0.000 1.027 21 T CA -0.383 61.730 62.100 0.021 0.000 0.988 21 T CB 1.817 70.724 68.868 0.066 0.000 1.043 21 T HN 0.646 nan 8.240 nan 0.000 0.461 22 c N 3.415 121.685 118.600 -0.550 0.000 2.362 22 c HA 0.602 5.172 4.570 0.000 0.000 0.309 22 c C 0.269 173.893 174.090 -0.775 0.000 1.110 22 c CA -0.507 55.358 56.329 -0.773 0.000 1.485 22 c CB -1.342 40.234 42.510 -1.557 0.000 1.949 22 c HN 0.880 nan 8.230 nan 0.000 0.419 23 S N 4.085 119.530 115.700 -0.426 0.000 2.455 23 S HA 0.361 4.831 4.470 0.000 0.000 0.278 23 S C 0.040 174.457 174.600 -0.305 0.000 1.216 23 S CA -0.304 57.700 58.200 -0.327 0.000 1.055 23 S CB 0.624 63.712 63.200 -0.186 0.000 0.939 23 S HN 0.679 nan 8.310 nan 0.000 0.494 24 V N 4.139 123.851 119.914 -0.336 0.000 2.472 24 V HA 0.572 4.693 4.120 0.000 0.000 0.290 24 V C 0.337 176.336 176.094 -0.158 0.000 1.037 24 V CA -0.515 61.613 62.300 -0.286 0.000 0.908 24 V CB 1.677 33.201 31.823 -0.500 0.000 0.985 24 V HN 0.812 nan 8.190 nan 0.000 0.454 25 T N 2.710 117.217 114.554 -0.079 0.000 2.921 25 T HA 0.658 5.008 4.350 0.000 0.000 0.297 25 T C 0.639 175.343 174.700 0.007 0.000 1.013 25 T CA 0.404 62.483 62.100 -0.036 0.000 0.990 25 T CB 1.466 70.315 68.868 -0.031 0.000 1.023 25 T HN 1.299 nan 8.240 nan 0.000 0.447 26 G N 1.311 110.120 108.800 0.015 0.000 2.211 26 G HA2 -0.006 3.954 3.960 0.000 0.000 0.201 26 G HA3 -0.006 3.954 3.960 0.000 0.000 0.201 26 G C -0.151 174.780 174.900 0.052 0.000 0.997 26 G CA 0.143 45.263 45.100 0.034 0.000 0.652 26 G HN 1.239 nan 8.290 nan 0.000 0.500 27 V N -0.010 119.942 119.914 0.064 0.000 3.036 27 V HA 0.675 4.795 4.120 0.000 0.000 0.280 27 V C -0.197 175.956 176.094 0.098 0.000 1.497 27 V CA 0.282 62.639 62.300 0.095 0.000 0.982 27 V CB 1.671 33.583 31.823 0.150 0.000 1.171 27 V HN 1.157 nan 8.190 nan 0.000 0.444 28 S N 5.039 120.792 115.700 0.089 0.000 2.533 28 S HA 0.232 4.702 4.470 0.000 0.000 0.282 28 S C 1.323 176.013 174.600 0.150 0.000 1.304 28 S CA 0.446 58.689 58.200 0.071 0.000 1.063 28 S CB 0.473 63.706 63.200 0.055 0.000 0.881 28 S HN 0.967 nan 8.310 nan 0.000 0.493 29 I N 4.744 125.340 120.570 0.045 0.000 2.229 29 I HA -0.242 3.928 4.170 0.000 0.000 0.250 29 I C 2.047 178.356 176.117 0.320 0.000 1.096 29 I CA 2.272 63.593 61.300 0.036 0.000 1.358 29 I CB -0.506 37.384 38.000 -0.183 0.000 1.047 29 I HN 0.885 nan 8.210 nan 0.000 0.422 30 T N -1.931 112.721 114.554 0.163 0.000 3.163 30 T HA -0.013 4.337 4.350 0.000 0.000 0.260 30 T C 1.642 176.415 174.700 0.123 0.000 1.156 30 T CA 0.770 62.946 62.100 0.126 0.000 1.072 30 T CB -0.696 68.212 68.868 0.067 0.000 0.937 30 T HN 0.610 nan 8.240 nan 0.000 0.528 31 S N -0.013 115.790 115.700 0.172 0.000 2.470 31 S HA 0.486 4.956 4.470 0.000 0.000 0.225 31 S C 1.117 175.733 174.600 0.027 0.000 1.006 31 S CA 0.007 58.264 58.200 0.094 0.000 0.934 31 S CB -0.012 63.248 63.200 0.099 0.000 0.778 31 S HN 0.856 nan 8.310 nan 0.000 0.517 32 G N -0.702 108.101 108.800 0.005 0.000 2.634 32 G HA2 0.519 4.479 3.960 0.000 0.000 0.309 32 G HA3 0.519 4.479 3.960 0.000 0.000 0.309 32 G C -1.932 172.767 174.900 -0.334 0.000 1.299 32 G CA -0.960 44.041 45.100 -0.165 0.000 0.798 32 G HN 0.093 nan 8.290 nan 0.000 0.490 33 Y N -0.446 119.473 120.300 -0.635 0.000 2.299 33 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 33 Y C -0.264 175.047 175.900 -0.982 0.000 1.164 33 Y CA -0.449 57.303 58.100 -0.580 0.000 1.234 33 Y CB 1.046 39.217 38.460 -0.482 0.000 1.219 33 Y HN 0.465 nan 8.280 nan 0.000 0.497 34 W N 2.003 123.100 121.300 -0.337 0.000 2.781 34 W HA 0.487 5.147 4.660 0.000 0.000 0.345 34 W C -0.584 175.634 176.519 -0.501 0.000 1.085 34 W CA -0.761 56.235 57.345 -0.582 0.000 1.198 34 W CB 0.961 29.721 29.460 -1.167 0.000 1.423 34 W HN 0.322 nan 8.180 nan 0.000 0.532 35 N N 0.937 119.463 118.700 -0.290 0.000 2.405 35 N HA 0.349 5.089 4.740 0.000 0.000 0.299 35 N C -1.603 173.764 175.510 -0.237 0.000 1.075 35 N CA -0.515 52.435 53.050 -0.166 0.000 0.884 35 N CB 1.494 39.888 38.487 -0.156 0.000 1.194 35 N HN 0.445 nan 8.380 nan 0.000 0.491 36 W N 1.876 123.158 121.300 -0.030 0.000 2.471 36 W HA 0.592 5.252 4.660 0.000 0.000 0.318 36 W C -0.374 176.168 176.519 0.038 0.000 1.034 36 W CA -0.521 56.826 57.345 0.004 0.000 1.224 36 W CB 1.070 30.463 29.460 -0.113 0.000 1.335 36 W HN 0.211 nan 8.180 nan 0.000 0.452 37 I N 4.309 125.185 120.570 0.510 0.000 2.656 37 I HA 0.454 4.624 4.170 0.000 0.000 0.292 37 I C -0.311 176.033 176.117 0.378 0.000 1.144 37 I CA -1.228 60.334 61.300 0.436 0.000 1.038 37 I CB 2.039 40.344 38.000 0.508 0.000 1.244 37 I HN 0.350 nan 8.210 nan 0.000 0.420 38 R N 4.504 125.057 120.500 0.088 0.000 2.832 38 R HA 0.688 5.028 4.340 0.000 0.000 0.271 38 R C -1.284 174.781 176.300 -0.391 0.000 0.996 38 R CA -0.985 54.890 56.100 -0.375 0.000 0.977 38 R CB 2.445 32.210 30.300 -0.891 0.000 1.168 38 R HN 0.572 nan 8.270 nan 0.000 0.482 39 K N 3.146 123.212 120.400 -0.557 0.000 2.604 39 K HA 0.252 4.572 4.320 0.000 0.000 0.247 39 K C -1.357 174.913 176.600 -0.549 0.000 0.956 39 K CA -0.595 55.289 56.287 -0.671 0.000 0.896 39 K CB 0.755 32.842 32.500 -0.688 0.000 1.131 39 K HN 0.408 nan 8.250 nan 0.000 0.440 40 F N 3.324 123.170 119.950 -0.174 0.000 2.444 40 F HA 0.258 4.785 4.527 0.000 0.000 0.331 40 F C -1.587 174.161 175.800 -0.086 0.000 1.167 40 F CA -1.960 55.982 58.000 -0.097 0.000 1.262 40 F CB -0.227 38.745 39.000 -0.048 0.000 1.196 40 F HN 0.416 nan 8.300 nan 0.000 0.583 41 P HA 0.155 nan 4.420 nan 0.000 0.266 41 P C 0.328 177.678 177.300 0.083 0.000 1.193 41 P CA 0.975 64.126 63.100 0.083 0.000 0.770 41 P CB 0.413 32.169 31.700 0.093 0.000 0.836 42 G N 1.877 110.708 108.800 0.052 0.000 2.165 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 42 G C -0.076 174.855 174.900 0.052 0.000 1.035 42 G CA -0.304 44.828 45.100 0.054 0.000 0.744 42 G HN 0.653 nan 8.290 nan 0.000 0.501 43 N N -0.513 118.196 118.700 0.015 0.000 2.586 43 N HA -0.166 4.574 4.740 0.000 0.000 0.282 43 N C -0.052 175.490 175.510 0.052 0.000 1.171 43 N CA 2.047 55.098 53.050 0.003 0.000 0.733 43 N CB -0.329 38.208 38.487 0.083 0.000 0.910 43 N HN 0.976 nan 8.380 nan 0.000 0.548 44 K N 2.070 122.460 120.400 -0.018 0.000 2.705 44 K HA 0.263 4.583 4.320 0.000 0.000 0.238 44 K C -0.778 175.877 176.600 0.092 0.000 0.996 44 K CA -0.442 55.939 56.287 0.157 0.000 1.007 44 K CB 0.440 33.105 32.500 0.275 0.000 1.206 44 K HN -0.024 nan 8.250 nan 0.000 0.488 45 F N 1.732 121.769 119.950 0.144 0.000 2.382 45 F HA 0.289 4.816 4.527 0.000 0.000 0.331 45 F C 0.653 176.556 175.800 0.172 0.000 1.121 45 F CA -0.040 58.031 58.000 0.118 0.000 1.183 45 F CB 0.949 40.040 39.000 0.151 0.000 1.207 45 F HN 0.423 nan 8.300 nan 0.000 0.555 46 E N 1.772 122.171 120.200 0.333 0.000 2.294 46 E HA 0.129 4.479 4.350 0.000 0.000 0.272 46 E C -1.858 174.960 176.600 0.363 0.000 0.896 46 E CA -0.796 55.806 56.400 0.337 0.000 0.802 46 E CB 0.963 30.866 29.700 0.338 0.000 1.267 46 E HN 0.572 nan 8.360 nan 0.000 0.406 47 Y N 4.997 125.472 120.300 0.292 0.000 2.526 47 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 47 Y C 0.828 176.949 175.900 0.369 0.000 1.156 47 Y CA 0.822 59.124 58.100 0.335 0.000 1.419 47 Y CB 0.666 39.314 38.460 0.313 0.000 1.250 47 Y HN 0.701 nan 8.280 nan 0.000 0.540 48 M N 4.042 123.610 119.600 -0.055 0.000 2.534 48 M HA 0.273 4.753 4.480 0.000 0.000 0.263 48 M C 0.937 177.335 176.300 0.163 0.000 1.152 48 M CA 0.941 56.322 55.300 0.134 0.000 1.145 48 M CB 0.352 33.132 32.600 0.300 0.000 1.333 48 M HN 0.879 nan 8.290 nan 0.000 0.477 49 G N 0.000 108.704 108.800 -0.160 0.000 2.339 49 G HA2 0.188 4.148 3.960 0.000 0.000 0.275 49 G HA3 0.188 4.148 3.960 0.000 0.000 0.275 49 G C -2.185 173.034 174.900 0.531 0.000 1.323 49 G CA -0.675 44.613 45.100 0.313 0.000 0.927 49 G HN 0.320 nan 8.290 nan 0.000 0.486 50 Y N -1.946 118.759 120.300 0.674 0.000 2.609 50 Y HA 0.828 5.378 4.550 0.000 0.000 0.336 50 Y C -1.216 174.897 175.900 0.355 0.000 1.129 50 Y CA -1.739 56.606 58.100 0.410 0.000 1.040 50 Y CB 1.308 39.988 38.460 0.367 0.000 1.310 50 Y HN 1.054 nan 8.280 nan 0.000 0.460 51 I N 3.007 123.783 120.570 0.343 0.000 2.377 51 I HA 0.654 4.824 4.170 0.000 0.000 0.293 51 I C 0.022 176.169 176.117 0.049 0.000 0.987 51 I CA -0.210 61.190 61.300 0.167 0.000 1.185 51 I CB 1.554 39.529 38.000 -0.041 0.000 1.341 51 I HN 0.890 nan 8.210 nan 0.000 0.455 52 S N 5.713 121.330 115.700 -0.140 0.000 2.686 52 S HA 0.324 4.794 4.470 0.000 0.000 0.270 52 S C 1.061 175.265 174.600 -0.661 0.000 1.194 52 S CA -0.366 57.317 58.200 -0.860 0.000 0.990 52 S CB 0.838 63.639 63.200 -0.666 0.000 1.029 52 S HN 0.738 nan 8.310 nan 0.000 0.560 53 K N 0.122 119.999 120.400 -0.871 0.000 2.280 53 K HA -0.089 4.231 4.320 0.000 0.000 0.202 53 K C 1.646 178.168 176.600 -0.130 0.000 1.047 53 K CA 1.431 57.553 56.287 -0.274 0.000 0.942 53 K CB -0.390 32.060 32.500 -0.083 0.000 0.739 53 K HN 0.756 nan 8.250 nan 0.000 0.457 54 S N -2.086 113.520 115.700 -0.157 0.000 2.540 54 S HA 0.212 4.682 4.470 0.000 0.000 0.218 54 S C 1.078 175.659 174.600 -0.032 0.000 0.977 54 S CA 0.197 58.362 58.200 -0.059 0.000 0.918 54 S CB 0.923 64.103 63.200 -0.035 0.000 0.806 54 S HN 0.421 nan 8.310 nan 0.000 0.496 55 G N 0.939 109.712 108.800 -0.045 0.000 2.176 55 G HA2 -0.250 3.711 3.960 0.000 0.000 0.232 55 G HA3 -0.250 3.711 3.960 0.000 0.000 0.232 55 G C 0.224 175.137 174.900 0.022 0.000 0.986 55 G CA 0.006 45.115 45.100 0.015 0.000 0.643 55 G HN 0.635 nan 8.290 nan 0.000 0.522 56 S N 0.058 115.746 115.700 -0.019 0.000 2.587 56 S HA 0.607 5.077 4.470 0.000 0.000 0.260 56 S C 0.485 175.066 174.600 -0.031 0.000 1.353 56 S CA 0.623 58.813 58.200 -0.017 0.000 0.995 56 S CB 1.533 64.730 63.200 -0.004 0.000 0.912 56 S HN 1.828 nan 8.310 nan 0.000 0.568 57 A N 1.176 123.905 122.820 -0.151 0.000 2.437 57 A HA 0.581 4.902 4.320 0.000 0.000 0.293 57 A C -1.517 175.624 177.584 -0.739 0.000 1.038 57 A CA -0.571 51.248 52.037 -0.364 0.000 0.708 57 A CB 0.816 19.580 19.000 -0.393 0.000 1.251 57 A HN 0.730 nan 8.150 nan 0.000 0.409 58 Y N 2.515 122.249 120.300 -0.944 0.000 2.341 58 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 58 Y C -1.733 173.763 175.900 -0.673 0.000 1.014 58 Y CA -0.944 56.645 58.100 -0.853 0.000 1.111 58 Y CB 1.049 38.837 38.460 -1.120 0.000 1.194 58 Y HN 0.575 nan 8.280 nan 0.000 0.462 59 Y N 4.301 123.891 120.300 -1.183 0.000 2.376 59 Y HA 0.251 4.801 4.550 0.000 0.000 0.340 59 Y C 0.150 175.525 175.900 -0.875 0.000 0.965 59 Y CA -1.728 55.867 58.100 -0.841 0.000 1.078 59 Y CB 0.951 39.060 38.460 -0.584 0.000 1.193 59 Y HN 0.650 nan 8.280 nan 0.000 0.452 60 N N 4.279 122.861 118.700 -0.197 0.000 2.356 60 N HA -0.026 4.714 4.740 0.000 0.000 0.252 60 N C -1.938 173.574 175.510 0.003 0.000 1.241 60 N CA -0.907 52.183 53.050 0.067 0.000 0.861 60 N CB 1.230 39.851 38.487 0.222 0.000 1.075 60 N HN 0.343 nan 8.380 nan 0.000 0.461 61 P HA -0.117 nan 4.420 nan 0.000 0.219 61 P C 0.934 178.256 177.300 0.037 0.000 1.146 61 P CA 1.350 64.474 63.100 0.038 0.000 0.808 61 P CB 0.034 31.782 31.700 0.081 0.000 0.779 62 S N -2.170 113.571 115.700 0.069 0.000 2.660 62 S HA 0.039 4.509 4.470 0.000 0.000 0.228 62 S C 1.220 175.844 174.600 0.040 0.000 0.966 62 S CA 0.703 58.942 58.200 0.064 0.000 0.940 62 S CB -0.965 62.297 63.200 0.102 0.000 0.773 62 S HN 0.135 nan 8.310 nan 0.000 0.535 63 L N -0.632 120.592 121.223 0.001 0.000 3.617 63 L HA 0.235 4.575 4.340 0.000 0.000 0.336 63 L C 1.658 178.430 176.870 -0.162 0.000 1.141 63 L CA 0.017 54.827 54.840 -0.051 0.000 1.225 63 L CB -0.014 42.030 42.059 -0.025 0.000 1.725 63 L HN 0.204 nan 8.230 nan 0.000 0.621 64 K N 0.860 121.160 120.400 -0.166 0.000 2.589 64 K HA -0.100 4.220 4.320 0.000 0.000 0.195 64 K C 1.433 177.887 176.600 -0.244 0.000 1.042 64 K CA 1.588 57.718 56.287 -0.261 0.000 0.940 64 K CB -0.364 32.092 32.500 -0.073 0.000 0.776 64 K HN 0.386 nan 8.250 nan 0.000 0.487 65 S N 0.201 115.798 115.700 -0.171 0.000 2.497 65 S HA 0.150 4.621 4.470 0.000 0.000 0.218 65 S C 1.760 176.270 174.600 -0.150 0.000 1.023 65 S CA -0.556 57.565 58.200 -0.133 0.000 0.913 65 S CB 0.210 63.364 63.200 -0.076 0.000 0.800 65 S HN 0.330 nan 8.310 nan 0.000 0.505 66 R N -0.454 119.946 120.500 -0.167 0.000 2.250 66 R HA 0.449 4.790 4.340 0.000 0.000 0.194 66 R C -0.122 176.048 176.300 -0.216 0.000 0.927 66 R CA -0.129 55.882 56.100 -0.147 0.000 1.052 66 R CB 0.060 30.306 30.300 -0.090 0.000 1.055 66 R HN 0.328 nan 8.270 nan 0.000 0.537 67 I N 0.447 120.813 120.570 -0.340 0.000 2.612 67 I HA 0.167 4.337 4.170 0.000 0.000 0.295 67 I C -0.512 175.122 176.117 -0.806 0.000 1.011 67 I CA 0.260 61.262 61.300 -0.497 0.000 1.326 67 I CB 1.687 39.357 38.000 -0.550 0.000 1.427 67 I HN -0.136 nan 8.210 nan 0.000 0.537 68 S N 6.220 121.546 115.700 -0.625 0.000 2.563 68 S HA 0.566 5.036 4.470 0.000 0.000 0.279 68 S C -1.275 173.411 174.600 0.143 0.000 1.155 68 S CA -0.631 57.316 58.200 -0.421 0.000 0.928 68 S CB 0.185 63.280 63.200 -0.174 0.000 1.107 68 S HN 0.394 nan 8.310 nan 0.000 0.462 69 F N 2.307 122.452 119.950 0.323 0.000 2.523 69 F HA 0.769 5.297 4.527 0.000 0.000 0.329 69 F C 0.859 176.842 175.800 0.306 0.000 1.061 69 F CA -0.764 57.458 58.000 0.369 0.000 0.967 69 F CB 2.693 41.979 39.000 0.476 0.000 1.218 69 F HN 0.724 nan 8.300 nan 0.000 0.480 70 T N -0.621 114.267 114.554 0.557 0.000 2.739 70 T HA 0.674 5.024 4.350 0.000 0.000 0.303 70 T C -1.120 173.851 174.700 0.452 0.000 1.389 70 T CA -1.258 61.092 62.100 0.415 0.000 1.001 70 T CB 2.813 71.886 68.868 0.341 0.000 1.436 70 T HN 0.930 nan 8.240 nan 0.000 0.500 71 R N -0.307 120.406 120.500 0.355 0.000 2.795 71 R HA 0.832 5.172 4.340 0.000 0.000 0.268 71 R C -2.131 174.337 176.300 0.278 0.000 1.041 71 R CA -0.943 55.323 56.100 0.277 0.000 0.927 71 R CB 1.591 31.984 30.300 0.154 0.000 1.235 71 R HN 0.654 nan 8.270 nan 0.000 0.463 72 D N 0.556 121.070 120.400 0.189 0.000 2.613 72 D HA 0.090 4.731 4.640 0.000 0.000 0.230 72 D C 0.364 176.703 176.300 0.064 0.000 1.365 72 D CA -0.252 53.845 54.000 0.162 0.000 0.976 72 D CB 2.185 43.139 40.800 0.256 0.000 1.415 72 D HN 0.712 nan 8.370 nan 0.000 0.589 73 T N 0.320 114.903 114.554 0.049 0.000 2.746 73 T HA -0.124 4.226 4.350 0.000 0.000 0.267 73 T C 1.767 176.474 174.700 0.012 0.000 1.039 73 T CA 1.334 63.447 62.100 0.021 0.000 1.142 73 T CB -0.087 68.798 68.868 0.027 0.000 0.866 73 T HN 0.188 nan 8.240 nan 0.000 0.444 74 S N 1.943 117.657 115.700 0.023 0.000 2.383 74 S HA -0.042 4.428 4.470 0.000 0.000 0.229 74 S C 1.946 176.551 174.600 0.008 0.000 1.030 74 S CA 1.201 59.411 58.200 0.016 0.000 1.002 74 S CB -0.257 62.956 63.200 0.022 0.000 0.829 74 S HN 0.633 nan 8.310 nan 0.000 0.467 75 K N 0.804 121.214 120.400 0.016 0.000 2.393 75 K HA 0.185 4.505 4.320 0.000 0.000 0.193 75 K C 0.229 176.801 176.600 -0.048 0.000 1.026 75 K CA 0.076 56.365 56.287 0.003 0.000 1.064 75 K CB -0.029 32.501 32.500 0.050 0.000 0.833 75 K HN 0.213 nan 8.250 nan 0.000 0.521 76 N N 2.403 121.068 118.700 -0.058 0.000 2.738 76 N HA -0.196 4.545 4.740 0.000 0.000 0.249 76 N C -1.522 173.860 175.510 -0.214 0.000 1.047 76 N CA 0.801 53.783 53.050 -0.113 0.000 0.707 76 N CB -0.800 37.628 38.487 -0.099 0.000 0.937 76 N HN 0.330 nan 8.380 nan 0.000 0.545 77 Q N -0.064 119.589 119.800 -0.245 0.000 2.421 77 Q HA 0.633 4.973 4.340 0.000 0.000 0.280 77 Q C -0.752 174.892 176.000 -0.594 0.000 1.085 77 Q CA -0.975 54.527 55.803 -0.502 0.000 0.807 77 Q CB 1.477 29.902 28.738 -0.522 0.000 1.405 77 Q HN 0.300 nan 8.270 nan 0.000 0.419 78 F N -1.226 118.266 119.950 -0.763 0.000 2.563 78 F HA 0.759 5.287 4.527 0.000 0.000 0.316 78 F C -1.373 174.080 175.800 -0.578 0.000 1.076 78 F CA -1.086 56.562 58.000 -0.586 0.000 0.921 78 F CB 0.907 39.698 39.000 -0.348 0.000 1.209 78 F HN 0.405 nan 8.300 nan 0.000 0.462 79 Y N 1.992 122.514 120.300 0.370 0.000 2.621 79 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 79 Y C -0.848 175.259 175.900 0.344 0.000 1.074 79 Y CA -1.483 56.798 58.100 0.301 0.000 1.149 79 Y CB 1.827 40.365 38.460 0.129 0.000 1.302 79 Y HN 0.878 nan 8.280 nan 0.000 0.501 80 L N 1.816 123.141 121.223 0.170 0.000 2.408 80 L HA 0.663 5.003 4.340 0.000 0.000 0.268 80 L C -1.302 175.525 176.870 -0.072 0.000 0.986 80 L CA -0.678 54.080 54.840 -0.136 0.000 0.820 80 L CB 1.934 43.312 42.059 -1.135 0.000 1.303 80 L HN 0.753 nan 8.230 nan 0.000 0.411 81 K N 4.539 124.933 120.400 -0.009 0.000 2.464 81 K HA 0.796 5.116 4.320 0.000 0.000 0.253 81 K C -1.853 174.683 176.600 -0.107 0.000 0.933 81 K CA -0.591 55.655 56.287 -0.069 0.000 0.801 81 K CB 2.350 34.830 32.500 -0.033 0.000 1.271 81 K HN 0.564 nan 8.250 nan 0.000 0.430 82 V N -1.136 118.778 119.914 0.000 0.000 3.002 82 V HA 0.515 4.635 4.120 0.000 0.000 0.259 82 V C -1.080 175.033 176.094 0.031 0.000 1.748 82 V CA -0.492 61.821 62.300 0.023 0.000 0.954 82 V CB 0.894 32.730 31.823 0.022 0.000 1.323 82 V HN 0.970 nan 8.190 nan 0.000 0.458 83 T N -1.331 113.252 114.554 0.048 0.000 2.888 83 T HA 0.597 4.947 4.350 0.000 0.000 0.288 83 T C 1.172 175.911 174.700 0.065 0.000 1.063 83 T CA 0.177 62.303 62.100 0.044 0.000 1.010 83 T CB 1.560 70.446 68.868 0.031 0.000 1.214 83 T HN 2.233 nan 8.240 nan 0.000 0.533 84 T N -1.244 113.346 114.554 0.060 0.000 3.077 84 T HA -0.034 4.317 4.350 0.000 0.000 0.269 84 T C 1.095 175.844 174.700 0.081 0.000 1.146 84 T CA 0.849 62.995 62.100 0.078 0.000 1.091 84 T CB -0.440 68.468 68.868 0.067 0.000 0.892 84 T HN 0.639 nan 8.240 nan 0.000 0.533 85 E N 1.341 121.577 120.200 0.060 0.000 2.435 85 E HA 0.014 4.364 4.350 0.000 0.000 0.195 85 E C 1.069 177.745 176.600 0.127 0.000 1.029 85 E CA 0.380 56.798 56.400 0.030 0.000 0.865 85 E CB -0.080 29.604 29.700 -0.028 0.000 0.833 85 E HN 0.654 nan 8.360 nan 0.000 0.510 86 D N 0.806 121.316 120.400 0.184 0.000 2.339 86 D HA 0.003 4.643 4.640 0.000 0.000 0.217 86 D C -0.115 176.383 176.300 0.331 0.000 1.050 86 D CA 0.240 54.415 54.000 0.293 0.000 0.856 86 D CB 0.331 41.263 40.800 0.220 0.000 0.922 86 D HN -0.068 nan 8.370 nan 0.000 0.518 87 T N 1.580 116.293 114.554 0.266 0.000 2.751 87 T HA 0.440 4.790 4.350 0.000 0.000 0.290 87 T C 0.202 175.048 174.700 0.243 0.000 0.919 87 T CA -0.009 62.230 62.100 0.232 0.000 1.136 87 T CB 0.846 69.819 68.868 0.176 0.000 0.875 87 T HN 0.120 nan 8.240 nan 0.000 0.532 88 A N 3.385 126.308 122.820 0.172 0.000 2.511 88 A HA 0.694 5.014 4.320 0.000 0.000 0.293 88 A C -0.469 177.079 177.584 -0.061 0.000 1.098 88 A CA -0.967 51.038 52.037 -0.054 0.000 0.643 88 A CB 0.937 19.672 19.000 -0.442 0.000 1.302 88 A HN 0.489 nan 8.150 nan 0.000 0.446 89 T N 1.467 115.894 114.554 -0.211 0.000 2.744 89 T HA 0.567 4.917 4.350 0.000 0.000 0.291 89 T C -1.232 173.280 174.700 -0.314 0.000 0.957 89 T CA 0.450 62.433 62.100 -0.194 0.000 1.002 89 T CB -0.194 68.518 68.868 -0.261 0.000 0.919 89 T HN 0.316 nan 8.240 nan 0.000 0.468 90 Y N 2.456 122.635 120.300 -0.203 0.000 2.310 90 Y HA 0.516 5.066 4.550 0.000 0.000 0.326 90 Y C -0.214 175.684 175.900 -0.003 0.000 1.151 90 Y CA -0.839 57.245 58.100 -0.027 0.000 1.195 90 Y CB 0.767 39.230 38.460 0.006 0.000 1.210 90 Y HN 0.557 nan 8.280 nan 0.000 0.483 91 Y N 0.784 121.375 120.300 0.485 0.000 2.512 91 Y HA 0.584 5.135 4.550 0.000 0.000 0.348 91 Y C -0.485 175.634 175.900 0.365 0.000 0.990 91 Y CA -1.519 56.858 58.100 0.461 0.000 1.033 91 Y CB 1.755 40.572 38.460 0.594 0.000 1.259 91 Y HN 0.705 nan 8.280 nan 0.000 0.461 92 c N 0.728 119.499 118.600 0.285 0.000 2.408 92 c HA 1.025 5.595 4.570 0.000 0.000 0.321 92 c C -0.214 173.836 174.090 -0.067 0.000 1.245 92 c CA -0.796 55.450 56.329 -0.139 0.000 1.523 92 c CB 0.148 42.352 42.510 -0.511 0.000 2.178 92 c HN 1.012 nan 8.230 nan 0.000 0.488 93 A N 3.490 126.150 122.820 -0.266 0.000 2.423 93 A HA 0.820 5.141 4.320 0.000 0.000 0.304 93 A C -0.593 176.810 177.584 -0.302 0.000 1.104 93 A CA -0.762 51.013 52.037 -0.437 0.000 0.757 93 A CB 1.056 19.329 19.000 -1.212 0.000 1.313 93 A HN 1.215 nan 8.150 nan 0.000 0.423 94 I N 0.341 120.758 120.570 -0.254 0.000 2.779 94 I HA 0.074 4.244 4.170 0.000 0.000 0.285 94 I C 1.340 177.066 176.117 -0.651 0.000 1.134 94 I CA 0.142 61.216 61.300 -0.377 0.000 1.398 94 I CB 0.851 38.708 38.000 -0.239 0.000 1.404 94 I HN 0.985 nan 8.210 nan 0.000 0.587 95 D N 2.981 122.913 120.400 -0.780 0.000 2.412 95 D HA -0.303 4.337 4.640 0.000 0.000 0.191 95 D C 1.043 176.900 176.300 -0.738 0.000 1.019 95 D CA 2.294 55.851 54.000 -0.739 0.000 0.866 95 D CB 0.041 40.473 40.800 -0.613 0.000 0.966 95 D HN 0.615 nan 8.370 nan 0.000 0.459 96 D N -0.754 119.375 120.400 -0.452 0.000 2.332 96 D HA 0.064 4.704 4.640 0.000 0.000 0.244 96 D C 0.209 176.514 176.300 0.008 0.000 1.136 96 D CA 0.086 53.963 54.000 -0.205 0.000 0.884 96 D CB -0.334 40.395 40.800 -0.119 0.000 0.906 96 D HN 0.280 nan 8.370 nan 0.000 0.520 102 I N 1.137 121.873 120.570 0.277 0.000 2.599 102 I HA 0.355 4.525 4.170 0.000 0.000 0.285 102 I C -1.452 174.868 176.117 0.339 0.000 1.168 102 I CA -0.581 60.888 61.300 0.281 0.000 1.060 102 I CB 1.215 39.305 38.000 0.150 0.000 1.249 102 I HN -0.178 nan 8.210 nan 0.000 0.442 103 W N 3.776 125.121 121.300 0.076 0.000 2.671 103 W HA 0.766 5.426 4.660 0.000 0.000 0.360 103 W C 0.682 177.287 176.519 0.145 0.000 1.128 103 W CA -0.595 56.816 57.345 0.111 0.000 1.184 103 W CB 0.976 30.467 29.460 0.053 0.000 1.415 103 W HN 0.398 nan 8.180 nan 0.000 0.604 104 G N -0.131 108.951 108.800 0.470 0.000 2.502 104 G HA2 0.472 4.432 3.960 0.000 0.000 0.305 104 G HA3 0.472 4.432 3.960 0.000 0.000 0.305 104 G C 0.580 175.739 174.900 0.432 0.000 1.190 104 G CA -0.156 45.145 45.100 0.335 0.000 0.933 104 G HN 0.688 nan 8.290 nan 0.000 0.503 105 A N -0.740 122.244 122.820 0.273 0.000 2.070 105 A HA 0.452 4.772 4.320 0.000 0.000 0.220 105 A C 1.611 179.350 177.584 0.258 0.000 1.159 105 A CA 1.673 53.861 52.037 0.251 0.000 0.656 105 A CB -0.975 18.102 19.000 0.129 0.000 0.800 105 A HN 2.616 nan 8.150 nan 0.000 0.453 106 G N -2.268 106.627 108.800 0.157 0.000 2.777 106 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 106 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 106 G C -0.239 174.569 174.900 -0.153 0.000 1.177 106 G CA -0.052 44.891 45.100 -0.262 0.000 0.775 106 G HN 1.178 nan 8.290 nan 0.000 0.613 107 T N 0.711 115.194 114.554 -0.119 0.000 2.792 107 T HA 0.748 5.098 4.350 0.000 0.000 0.280 107 T C 0.815 175.497 174.700 -0.029 0.000 0.990 107 T CA 0.696 62.766 62.100 -0.049 0.000 0.960 107 T CB 0.779 69.639 68.868 -0.012 0.000 0.939 107 T HN 1.872 nan 8.240 nan 0.000 0.439 108 T N 2.155 116.685 114.554 -0.039 0.000 2.856 108 T HA 0.642 4.992 4.350 0.000 0.000 0.292 108 T C -0.260 174.449 174.700 0.015 0.000 0.980 108 T CA -0.605 61.490 62.100 -0.008 0.000 1.091 108 T CB 0.856 69.701 68.868 -0.038 0.000 0.936 108 T HN 0.399 nan 8.240 nan 0.000 0.503 109 V N 3.593 123.557 119.914 0.084 0.000 2.540 109 V HA 0.508 4.628 4.120 0.000 0.000 0.302 109 V C 0.141 176.282 176.094 0.079 0.000 1.035 109 V CA -0.791 61.541 62.300 0.053 0.000 0.873 109 V CB 2.153 33.987 31.823 0.019 0.000 0.992 109 V HN 1.135 nan 8.190 nan 0.000 0.428 110 T N 4.101 118.677 114.554 0.036 0.000 2.770 110 T HA 0.447 4.797 4.350 0.000 0.000 0.283 110 T C -0.296 174.457 174.700 0.089 0.000 0.988 110 T CA -0.345 61.792 62.100 0.062 0.000 0.957 110 T CB 1.480 70.345 68.868 -0.005 0.000 0.930 110 T HN 0.324 nan 8.240 nan 0.000 0.443 111 V N 3.779 123.762 119.914 0.115 0.000 2.320 111 V HA 0.614 4.734 4.120 0.000 0.000 0.265 111 V C 0.216 176.390 176.094 0.133 0.000 1.048 111 V CA -0.155 62.209 62.300 0.106 0.000 0.865 111 V CB 0.633 32.514 31.823 0.096 0.000 1.043 111 V HN 0.918 nan 8.190 nan 0.000 0.474 112 S N 2.764 118.557 115.700 0.156 0.000 2.550 112 S HA 0.393 4.863 4.470 0.000 0.000 0.270 112 S C 0.800 175.477 174.600 0.128 0.000 1.145 112 S CA 0.104 58.410 58.200 0.177 0.000 0.852 112 S CB 2.226 65.639 63.200 0.354 0.000 1.119 112 S HN 0.810 nan 8.310 nan 0.000 0.465 113 S N 2.062 117.802 115.700 0.067 0.000 2.593 113 S HA 0.421 4.891 4.470 0.000 0.000 0.217 113 S C 0.842 175.444 174.600 0.003 0.000 0.966 113 S CA 0.199 58.418 58.200 0.031 0.000 0.914 113 S CB -0.286 62.918 63.200 0.006 0.000 0.776 113 S HN 1.068 nan 8.310 nan 0.000 0.523 114 A N 2.460 125.264 122.820 -0.028 0.000 2.425 114 A HA 0.459 4.779 4.320 0.000 0.000 0.242 114 A C 0.478 178.057 177.584 -0.010 0.000 1.077 114 A CA -0.667 51.273 52.037 -0.161 0.000 0.781 114 A CB 0.184 18.811 19.000 -0.621 0.000 1.020 114 A HN 0.700 nan 8.150 nan 0.000 0.494 115 K N 0.424 120.806 120.400 -0.030 0.000 2.090 115 K HA 0.492 4.812 4.320 0.000 0.000 0.250 115 K C -0.559 176.153 176.600 0.186 0.000 1.004 115 K CA -0.408 55.920 56.287 0.069 0.000 0.919 115 K CB 0.487 33.006 32.500 0.032 0.000 1.045 115 K HN 0.400 nan 8.250 nan 0.000 0.471 116 T N 1.675 116.351 114.554 0.203 0.000 2.884 116 T HA 0.171 4.521 4.350 0.000 0.000 0.298 116 T C -0.684 174.161 174.700 0.242 0.000 0.998 116 T CA -0.148 62.115 62.100 0.271 0.000 1.124 116 T CB 0.708 69.673 68.868 0.163 0.000 0.931 116 T HN 0.571 nan 8.240 nan 0.000 0.531 117 T N 6.300 121.057 114.554 0.339 0.000 2.949 117 T HA 0.406 4.756 4.350 0.000 0.000 0.300 117 T C -2.534 172.346 174.700 0.301 0.000 0.988 117 T CA -1.177 61.079 62.100 0.260 0.000 0.993 117 T CB 1.717 70.715 68.868 0.215 0.000 0.984 117 T HN 0.355 nan 8.240 nan 0.000 0.442 118 P HA 0.291 nan 4.420 nan 0.000 0.272 118 P C -2.768 174.575 177.300 0.072 0.000 1.240 118 P CA -1.435 61.784 63.100 0.198 0.000 0.791 118 P CB 0.023 31.804 31.700 0.135 0.000 0.978 119 P HA 0.187 nan 4.420 nan 0.000 0.285 119 P C -0.723 176.517 177.300 -0.101 0.000 1.269 119 P CA -0.509 62.564 63.100 -0.044 0.000 0.844 119 P CB 0.853 32.436 31.700 -0.195 0.000 1.094 120 S N 0.787 116.395 115.700 -0.153 0.000 2.474 120 S HA 0.275 4.745 4.470 0.000 0.000 0.320 120 S C 0.107 174.309 174.600 -0.663 0.000 1.067 120 S CA -0.641 57.333 58.200 -0.377 0.000 1.127 120 S CB 0.115 63.106 63.200 -0.347 0.000 0.971 120 S HN 0.418 nan 8.310 nan 0.000 0.472 121 V N 5.380 124.993 119.914 -0.501 0.000 2.432 121 V HA 0.620 4.740 4.120 0.000 0.000 0.275 121 V C -1.597 174.249 176.094 -0.412 0.000 1.043 121 V CA -0.209 61.852 62.300 -0.398 0.000 0.925 121 V CB 0.138 31.834 31.823 -0.212 0.000 0.985 121 V HN 0.671 nan 8.190 nan 0.000 0.466 122 Y N 6.823 127.137 120.300 0.023 0.000 2.429 122 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 122 Y C -2.166 173.760 175.900 0.044 0.000 1.004 122 Y CA -3.065 55.053 58.100 0.030 0.000 1.075 122 Y CB 1.782 40.263 38.460 0.036 0.000 1.214 122 Y HN 0.518 nan 8.280 nan 0.000 0.455 123 P HA 0.235 nan 4.420 nan 0.000 0.280 123 P C -1.015 176.383 177.300 0.163 0.000 1.244 123 P CA -0.085 63.111 63.100 0.161 0.000 0.784 123 P CB 1.351 33.127 31.700 0.127 0.000 0.913 124 L N 2.760 124.089 121.223 0.176 0.000 2.324 124 L HA 0.633 4.973 4.340 0.000 0.000 0.274 124 L C 0.363 177.306 176.870 0.121 0.000 1.012 124 L CA -0.538 54.388 54.840 0.143 0.000 0.859 124 L CB 1.309 43.463 42.059 0.158 0.000 1.224 124 L HN 0.412 nan 8.230 nan 0.000 0.429 125 A N 4.548 127.420 122.820 0.087 0.000 2.384 125 A HA 0.935 5.255 4.320 0.000 0.000 0.312 125 A C -2.640 174.971 177.584 0.045 0.000 1.113 125 A CA -1.659 50.417 52.037 0.067 0.000 0.779 125 A CB 1.121 20.159 19.000 0.064 0.000 1.307 125 A HN 0.406 nan 8.150 nan 0.000 0.436 126 P HA 0.260 nan 4.420 nan 0.000 0.265 126 P C 0.263 177.575 177.300 0.020 0.000 1.193 126 P CA 0.348 63.462 63.100 0.024 0.000 0.765 126 P CB 0.664 32.375 31.700 0.019 0.000 0.823 127 G N 1.428 110.238 108.800 0.015 0.000 3.286 127 G HA2 0.251 4.211 3.960 0.000 0.000 0.303 127 G HA3 0.251 4.211 3.960 0.000 0.000 0.303 127 G C 0.293 175.199 174.900 0.010 0.000 0.974 127 G CA -0.315 44.793 45.100 0.012 0.000 1.635 127 G HN 0.463 nan 8.290 nan 0.000 0.535 128 S N -0.910 114.796 115.700 0.011 0.000 3.477 128 S HA -0.204 4.266 4.470 0.000 0.000 0.357 128 S C 1.060 175.664 174.600 0.007 0.000 1.083 128 S CA 1.211 59.416 58.200 0.009 0.000 1.042 128 S CB -1.219 61.985 63.200 0.007 0.000 0.911 128 S HN 2.031 nan 8.310 nan 0.000 0.490 129 A N -1.667 121.158 122.820 0.008 0.000 3.124 129 A HA 0.686 5.006 4.320 0.000 0.000 0.204 129 A C -0.082 177.507 177.584 0.008 0.000 1.231 129 A CA 0.452 52.493 52.037 0.007 0.000 1.295 129 A CB -0.183 18.820 19.000 0.006 0.000 1.221 129 A HN 1.374 nan 8.150 nan 0.000 0.744 134 T N -0.995 113.559 114.554 0.001 0.000 3.578 134 T HA -0.326 4.025 4.350 0.000 0.000 0.242 134 T C 0.883 175.583 174.700 -0.001 0.000 1.194 134 T CA 2.170 64.270 62.100 0.000 0.000 1.317 134 T CB -0.981 67.888 68.868 0.001 0.000 0.593 134 T HN 0.633 nan 8.240 nan 0.000 0.689 135 N N 2.465 121.164 118.700 -0.001 0.000 2.075 135 N HA -0.047 4.693 4.740 0.000 0.000 0.182 135 N C 1.708 177.216 175.510 -0.003 0.000 1.092 135 N CA 1.889 54.938 53.050 -0.001 0.000 0.957 135 N CB -0.408 38.078 38.487 -0.001 0.000 1.071 135 N HN 0.482 nan 8.380 nan 0.000 0.456 136 S N -2.590 113.107 115.700 -0.005 0.000 2.679 136 S HA 0.408 4.878 4.470 0.000 0.000 0.258 136 S C 0.011 174.604 174.600 -0.012 0.000 1.068 136 S CA -0.557 57.639 58.200 -0.007 0.000 1.115 136 S CB 0.460 63.656 63.200 -0.007 0.000 1.078 136 S HN 0.268 nan 8.310 nan 0.000 0.603 137 M N 2.161 121.753 119.600 -0.013 0.000 2.464 137 M HA 0.626 5.107 4.480 0.000 0.000 0.308 137 M C -1.325 174.964 176.300 -0.019 0.000 1.127 137 M CA -0.644 54.644 55.300 -0.020 0.000 0.913 137 M CB 1.959 34.546 32.600 -0.022 0.000 1.689 137 M HN 0.092 nan 8.290 nan 0.000 0.445 138 V N 2.243 122.140 119.914 -0.028 0.000 2.656 138 V HA 0.688 4.808 4.120 0.000 0.000 0.307 138 V C -0.773 175.295 176.094 -0.043 0.000 1.051 138 V CA -0.116 62.169 62.300 -0.025 0.000 0.893 138 V CB 2.407 34.219 31.823 -0.019 0.000 0.999 138 V HN 0.946 nan 8.190 nan 0.000 0.426 139 T N 7.953 122.488 114.554 -0.032 0.000 2.794 139 T HA 0.671 5.021 4.350 0.000 0.000 0.280 139 T C -0.482 174.195 174.700 -0.038 0.000 0.987 139 T CA -0.186 61.886 62.100 -0.047 0.000 0.993 139 T CB 0.966 69.829 68.868 -0.009 0.000 0.939 139 T HN 0.552 nan 8.240 nan 0.000 0.449 140 L N 1.730 122.901 121.223 -0.087 0.000 2.323 140 L HA 0.905 5.245 4.340 0.000 0.000 0.265 140 L C 0.646 177.516 176.870 0.000 0.000 1.012 140 L CA -0.975 53.846 54.840 -0.031 0.000 0.820 140 L CB 2.116 44.152 42.059 -0.038 0.000 1.334 140 L HN 0.772 nan 8.230 nan 0.000 0.427 141 G N -0.733 108.168 108.800 0.168 0.000 2.818 141 G HA2 0.619 4.579 3.960 0.000 0.000 0.286 141 G HA3 0.619 4.579 3.960 0.000 0.000 0.286 141 G C -2.072 173.108 174.900 0.467 0.000 1.364 141 G CA -0.454 44.831 45.100 0.309 0.000 0.938 141 G HN 0.638 nan 8.290 nan 0.000 0.490 142 c N 0.106 118.963 118.600 0.429 0.000 2.752 142 c HA 0.659 5.229 4.570 0.000 0.000 0.360 142 c C -1.351 172.859 174.090 0.200 0.000 1.081 142 c CA -0.705 55.781 56.329 0.262 0.000 1.272 142 c CB 0.344 42.914 42.510 0.099 0.000 1.754 142 c HN 0.819 nan 8.230 nan 0.000 0.483 143 L N 6.730 128.051 121.223 0.164 0.000 2.313 143 L HA 0.815 5.156 4.340 0.000 0.000 0.283 143 L C -0.733 176.186 176.870 0.081 0.000 1.013 143 L CA -0.021 54.916 54.840 0.161 0.000 0.816 143 L CB 1.817 44.010 42.059 0.223 0.000 1.236 143 L HN 0.522 nan 8.230 nan 0.000 0.419 144 V N 5.463 125.428 119.914 0.084 0.000 2.293 144 V HA 0.488 4.608 4.120 0.000 0.000 0.275 144 V C 0.011 176.202 176.094 0.161 0.000 1.021 144 V CA -0.688 61.634 62.300 0.037 0.000 0.815 144 V CB 0.738 32.563 31.823 0.004 0.000 1.025 144 V HN 0.769 nan 8.190 nan 0.000 0.448 145 K N 2.880 123.335 120.400 0.093 0.000 2.221 145 K HA 0.672 4.992 4.320 0.000 0.000 0.243 145 K C 0.769 177.453 176.600 0.141 0.000 0.968 145 K CA -0.036 56.340 56.287 0.148 0.000 0.846 145 K CB 1.805 34.415 32.500 0.183 0.000 1.141 145 K HN 0.927 nan 8.250 nan 0.000 0.434 146 G N 2.840 111.694 108.800 0.091 0.000 2.372 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.290 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.290 146 G C -0.794 174.176 174.900 0.118 0.000 0.965 146 G CA 1.257 46.393 45.100 0.059 0.000 1.263 146 G HN 0.604 nan 8.290 nan 0.000 0.498 147 Y N -1.527 118.813 120.300 0.067 0.000 2.633 147 Y HA 0.900 5.450 4.550 0.000 0.000 0.339 147 Y C -0.651 175.417 175.900 0.280 0.000 1.045 147 Y CA -3.351 54.775 58.100 0.044 0.000 1.098 147 Y CB 1.521 39.841 38.460 -0.232 0.000 1.296 147 Y HN 0.667 nan 8.280 nan 0.000 0.494 148 F N 2.323 122.514 119.950 0.401 0.000 2.686 148 F HA 0.559 5.087 4.527 0.000 0.000 0.315 148 F C -3.190 172.908 175.800 0.496 0.000 1.088 148 F CA -1.490 56.772 58.000 0.437 0.000 1.034 148 F CB 1.945 41.050 39.000 0.175 0.000 1.280 148 F HN 0.505 nan 8.300 nan 0.000 0.463 149 P HA 0.299 nan 4.420 nan 0.000 0.325 149 P C -1.002 176.324 177.300 0.044 0.000 1.298 149 P CA -0.261 62.435 63.100 -0.674 0.000 0.771 149 P CB 1.360 32.444 31.700 -1.027 0.000 1.389 150 E N 0.222 120.319 120.200 -0.172 0.000 2.408 150 E HA 0.195 4.545 4.350 0.000 0.000 0.259 150 E C -1.756 174.817 176.600 -0.045 0.000 1.110 150 E CA -0.844 55.481 56.400 -0.125 0.000 0.929 150 E CB -0.149 29.361 29.700 -0.316 0.000 0.971 150 E HN 0.427 nan 8.360 nan 0.000 0.438 151 P HA 0.413 nan 4.420 nan 0.000 0.342 151 P C -0.932 176.352 177.300 -0.027 0.000 1.231 151 P CA -0.449 62.630 63.100 -0.036 0.000 0.801 151 P CB 1.251 32.918 31.700 -0.054 0.000 1.419 152 V N -4.665 115.184 119.914 -0.109 0.000 3.147 152 V HA 0.792 4.912 4.120 0.000 0.000 0.306 152 V C -0.875 175.152 176.094 -0.110 0.000 1.209 152 V CA -0.818 61.377 62.300 -0.174 0.000 1.023 152 V CB 1.135 32.700 31.823 -0.431 0.000 1.059 152 V HN 0.758 nan 8.190 nan 0.000 0.435 153 T N -0.335 114.157 114.554 -0.104 0.000 2.841 153 T HA 0.849 5.200 4.350 0.000 0.000 0.285 153 T C -0.531 174.108 174.700 -0.103 0.000 0.991 153 T CA -0.606 61.448 62.100 -0.077 0.000 0.966 153 T CB 1.387 70.220 68.868 -0.058 0.000 0.962 153 T HN 0.852 nan 8.240 nan 0.000 0.438 163 S N -0.416 115.296 115.700 0.020 0.000 3.473 163 S HA -0.203 4.267 4.470 0.000 0.000 0.339 163 S C 1.275 175.884 174.600 0.016 0.000 1.148 163 S CA 1.880 60.081 58.200 0.002 0.000 0.969 163 S CB -1.270 61.931 63.200 0.002 0.000 0.936 163 S HN 1.109 nan 8.310 nan 0.000 0.530 164 G N -1.148 107.677 108.800 0.041 0.000 2.195 164 G HA2 -0.288 3.672 3.960 0.000 0.000 0.224 164 G HA3 -0.288 3.672 3.960 0.000 0.000 0.224 164 G C 0.818 175.752 174.900 0.056 0.000 0.990 164 G CA 0.650 45.779 45.100 0.048 0.000 0.639 164 G HN 0.694 nan 8.290 nan 0.000 0.514 165 S N -0.206 115.531 115.700 0.060 0.000 2.355 165 S HA 0.174 4.644 4.470 0.000 0.000 0.222 165 S C 1.216 175.849 174.600 0.055 0.000 1.031 165 S CA 0.524 58.753 58.200 0.049 0.000 0.993 165 S CB -0.096 63.131 63.200 0.045 0.000 0.859 165 S HN 0.444 nan 8.310 nan 0.000 0.453 166 L N 2.220 123.497 121.223 0.090 0.000 2.407 166 L HA 0.175 4.515 4.340 0.000 0.000 0.282 166 L C 0.645 177.557 176.870 0.069 0.000 1.110 166 L CA -0.318 54.563 54.840 0.069 0.000 0.863 166 L CB 0.809 42.930 42.059 0.102 0.000 1.207 166 L HN 0.201 nan 8.230 nan 0.000 0.454 167 S N -0.140 115.570 115.700 0.017 0.000 2.691 167 S HA 0.034 4.504 4.470 0.000 0.000 0.241 167 S C 0.728 175.302 174.600 -0.043 0.000 1.077 167 S CA -0.116 58.089 58.200 0.008 0.000 0.900 167 S CB 0.484 63.688 63.200 0.007 0.000 0.805 167 S HN 0.718 nan 8.310 nan 0.000 0.529 168 S N 1.356 117.020 115.700 -0.060 0.000 2.580 168 S HA 0.608 5.078 4.470 0.000 0.000 0.274 168 S C 0.726 175.235 174.600 -0.153 0.000 1.329 168 S CA 0.046 58.190 58.200 -0.094 0.000 1.036 168 S CB 0.450 63.609 63.200 -0.069 0.000 0.919 168 S HN 1.080 nan 8.310 nan 0.000 0.515 172 H N 1.671 120.663 119.070 -0.129 0.000 2.860 172 H HA 0.562 5.118 4.556 0.000 0.000 0.312 172 H C -0.510 174.598 175.328 -0.367 0.000 0.995 172 H CA -0.421 55.432 56.048 -0.326 0.000 1.311 172 H CB 1.801 31.285 29.762 -0.464 0.000 1.478 172 H HN 0.586 nan 8.280 nan 0.000 0.508 173 T N 4.975 119.440 114.554 -0.149 0.000 2.753 173 T HA 0.211 4.561 4.350 0.000 0.000 0.297 173 T C -0.265 174.353 174.700 -0.136 0.000 0.981 173 T CA -0.596 61.493 62.100 -0.019 0.000 0.956 173 T CB -0.135 68.776 68.868 0.072 0.000 0.936 173 T HN 0.224 nan 8.240 nan 0.000 0.463 174 F N 3.607 123.629 119.950 0.121 0.000 2.399 174 F HA 0.392 4.919 4.527 0.000 0.000 0.342 174 F C -1.705 174.142 175.800 0.078 0.000 1.106 174 F CA -2.746 55.305 58.000 0.084 0.000 1.196 174 F CB -0.285 38.759 39.000 0.074 0.000 1.163 174 F HN 0.317 nan 8.300 nan 0.000 0.547 175 P HA 0.068 nan 4.420 nan 0.000 0.265 175 P C -0.763 176.633 177.300 0.161 0.000 1.187 175 P CA -0.032 63.157 63.100 0.148 0.000 0.766 175 P CB 0.417 32.189 31.700 0.120 0.000 0.820 176 A N 2.944 125.840 122.820 0.126 0.000 2.371 176 A HA 0.405 4.725 4.320 0.000 0.000 0.257 176 A C -0.255 177.426 177.584 0.163 0.000 1.089 176 A CA -0.190 51.933 52.037 0.143 0.000 0.794 176 A CB 0.233 19.291 19.000 0.095 0.000 1.029 176 A HN 0.377 nan 8.150 nan 0.000 0.488 177 V N 2.919 122.937 119.914 0.173 0.000 2.495 177 V HA 0.341 4.461 4.120 0.000 0.000 0.298 177 V C -0.429 175.764 176.094 0.165 0.000 1.031 177 V CA -0.618 61.777 62.300 0.159 0.000 0.871 177 V CB 1.420 33.295 31.823 0.087 0.000 0.988 177 V HN 0.804 nan 8.190 nan 0.000 0.432 178 L N 4.620 125.919 121.223 0.127 0.000 2.292 178 L HA 0.616 4.956 4.340 0.000 0.000 0.284 178 L C -0.326 176.477 176.870 -0.112 0.000 1.065 178 L CA 0.602 55.365 54.840 -0.129 0.000 0.806 178 L CB 1.005 42.937 42.059 -0.212 0.000 1.175 178 L HN 0.865 nan 8.230 nan 0.000 0.431 179 Q N 3.701 123.407 119.800 -0.157 0.000 2.378 179 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 179 Q C -1.017 174.910 176.000 -0.122 0.000 0.978 179 Q CA -0.289 55.452 55.803 -0.104 0.000 0.918 179 Q CB 1.544 30.248 28.738 -0.057 0.000 1.415 179 Q HN 0.911 nan 8.270 nan 0.000 0.409 184 L N 0.979 122.032 121.223 -0.284 0.000 2.401 184 L HA 0.529 4.869 4.340 0.000 0.000 0.266 184 L C -0.888 175.792 176.870 -0.316 0.000 0.991 184 L CA -0.994 53.718 54.840 -0.213 0.000 0.818 184 L CB 1.590 43.581 42.059 -0.114 0.000 1.321 184 L HN -0.118 nan 8.230 nan 0.000 0.413 185 Y N 0.697 120.821 120.300 -0.293 0.000 2.335 185 Y HA 0.491 5.041 4.550 0.000 0.000 0.323 185 Y C 0.513 176.042 175.900 -0.619 0.000 1.224 185 Y CA -0.235 57.522 58.100 -0.571 0.000 1.241 185 Y CB 1.834 39.671 38.460 -1.038 0.000 1.235 185 Y HN 0.379 nan 8.280 nan 0.000 0.492 186 T N 3.988 118.476 114.554 -0.111 0.000 2.912 186 T HA 0.668 5.018 4.350 0.000 0.000 0.299 186 T C -1.590 173.205 174.700 0.158 0.000 1.052 186 T CA -0.728 61.396 62.100 0.041 0.000 0.996 186 T CB 1.408 70.308 68.868 0.052 0.000 1.070 186 T HN 0.597 nan 8.240 nan 0.000 0.465 187 L N 1.921 123.287 121.223 0.237 0.000 2.518 187 L HA 0.863 5.203 4.340 0.000 0.000 0.257 187 L C -1.268 175.727 176.870 0.208 0.000 0.980 187 L CA -0.467 54.515 54.840 0.237 0.000 0.837 187 L CB 2.075 44.309 42.059 0.291 0.000 1.410 187 L HN 0.832 nan 8.230 nan 0.000 0.410 188 S N 1.388 117.234 115.700 0.243 0.000 2.595 188 S HA 0.853 5.323 4.470 0.000 0.000 0.281 188 S C -1.079 173.793 174.600 0.452 0.000 1.117 188 S CA -0.508 57.854 58.200 0.270 0.000 0.873 188 S CB 1.894 65.194 63.200 0.167 0.000 1.108 188 S HN 0.843 nan 8.310 nan 0.000 0.477 189 S N 0.616 116.594 115.700 0.463 0.000 2.536 189 S HA 0.788 5.258 4.470 0.000 0.000 0.271 189 S C -1.034 173.936 174.600 0.617 0.000 1.134 189 S CA -0.288 58.253 58.200 0.568 0.000 0.897 189 S CB 1.314 64.826 63.200 0.520 0.000 1.094 189 S HN 1.622 nan 8.310 nan 0.000 0.473 190 S N 2.135 118.113 115.700 0.462 0.000 2.568 190 S HA 0.870 5.341 4.470 0.000 0.000 0.293 190 S C -1.104 173.346 174.600 -0.249 0.000 1.089 190 S CA -0.788 57.511 58.200 0.165 0.000 0.945 190 S CB 1.592 64.945 63.200 0.255 0.000 1.077 190 S HN 1.216 nan 8.310 nan 0.000 0.485 191 V N 1.583 121.138 119.914 -0.598 0.000 2.668 191 V HA 0.643 4.763 4.120 0.000 0.000 0.304 191 V C -1.035 174.802 176.094 -0.427 0.000 1.071 191 V CA -0.116 61.739 62.300 -0.742 0.000 0.894 191 V CB 2.067 32.999 31.823 -1.485 0.000 1.008 191 V HN 1.124 nan 8.190 nan 0.000 0.425 192 T N 6.653 121.035 114.554 -0.287 0.000 2.749 192 T HA 0.663 5.013 4.350 0.000 0.000 0.287 192 T C -0.297 174.309 174.700 -0.157 0.000 0.970 192 T CA -0.176 61.820 62.100 -0.173 0.000 0.980 192 T CB 1.207 70.010 68.868 -0.108 0.000 0.924 192 T HN 1.070 nan 8.240 nan 0.000 0.456 193 V N 1.934 121.776 119.914 -0.121 0.000 3.126 193 V HA 0.815 4.935 4.120 0.000 0.000 0.314 193 V C -3.052 173.009 176.094 -0.056 0.000 1.138 193 V CA -3.375 58.871 62.300 -0.089 0.000 1.034 193 V CB 1.633 33.406 31.823 -0.083 0.000 1.075 193 V HN 0.452 nan 8.190 nan 0.000 0.442 194 P HA 0.286 nan 4.420 nan 0.000 0.272 194 P C 0.593 177.880 177.300 -0.021 0.000 1.223 194 P CA 0.123 63.207 63.100 -0.027 0.000 0.784 194 P CB 0.745 32.432 31.700 -0.021 0.000 0.923 195 S N -0.631 115.060 115.700 -0.015 0.000 2.474 195 S HA -0.047 4.423 4.470 0.000 0.000 0.235 195 S C 1.014 175.611 174.600 -0.006 0.000 0.997 195 S CA 0.689 58.883 58.200 -0.010 0.000 0.949 195 S CB -0.574 62.622 63.200 -0.007 0.000 0.766 195 S HN 0.659 nan 8.310 nan 0.000 0.517 203 S N 0.938 116.646 115.700 0.014 0.000 2.351 203 S HA -0.086 4.384 4.470 0.000 0.000 0.220 203 S C 0.867 175.477 174.600 0.016 0.000 1.035 203 S CA 1.265 59.473 58.200 0.013 0.000 1.031 203 S CB -0.010 63.195 63.200 0.009 0.000 0.928 203 S HN 0.490 nan 8.310 nan 0.000 0.433 204 E N 0.645 120.855 120.200 0.017 0.000 2.250 204 E HA 0.377 4.727 4.350 0.000 0.000 0.265 204 E C -0.065 176.553 176.600 0.031 0.000 1.033 204 E CA -0.440 55.973 56.400 0.022 0.000 0.888 204 E CB 0.973 30.685 29.700 0.020 0.000 1.151 204 E HN 0.355 nan 8.360 nan 0.000 0.412 205 T N -1.787 112.790 114.554 0.038 0.000 2.909 205 T HA 0.490 4.841 4.350 0.000 0.000 0.286 205 T C -0.276 174.469 174.700 0.074 0.000 1.002 205 T CA -0.750 61.381 62.100 0.052 0.000 1.074 205 T CB 0.837 69.733 68.868 0.046 0.000 0.984 205 T HN 0.122 nan 8.240 nan 0.000 0.495 206 V N 2.860 122.836 119.914 0.103 0.000 2.588 206 V HA 0.683 4.803 4.120 0.000 0.000 0.304 206 V C -0.115 176.101 176.094 0.202 0.000 1.042 206 V CA -0.698 61.706 62.300 0.173 0.000 0.877 206 V CB 2.158 34.090 31.823 0.181 0.000 0.996 206 V HN 1.221 nan 8.190 nan 0.000 0.425 207 T N 2.523 117.205 114.554 0.214 0.000 2.933 207 T HA 0.431 4.781 4.350 0.000 0.000 0.305 207 T C -0.553 174.110 174.700 -0.063 0.000 1.092 207 T CA -0.544 61.607 62.100 0.086 0.000 1.008 207 T CB 1.459 70.341 68.868 0.024 0.000 1.102 207 T HN 0.908 nan 8.240 nan 0.000 0.469 208 c N 2.069 120.459 118.600 -0.351 0.000 2.303 208 c HA 0.719 5.289 4.570 0.000 0.000 0.326 208 c C -0.039 173.778 174.090 -0.454 0.000 1.285 208 c CA -1.409 54.424 56.329 -0.828 0.000 1.675 208 c CB -1.068 40.640 42.510 -1.337 0.000 2.289 208 c HN 0.871 nan 8.230 nan 0.000 0.512 209 N N 1.730 120.192 118.700 -0.396 0.000 2.462 209 N HA 0.511 5.251 4.740 0.000 0.000 0.242 209 N C -0.693 174.676 175.510 -0.236 0.000 1.010 209 N CA -0.331 52.575 53.050 -0.239 0.000 0.939 209 N CB 1.274 39.664 38.487 -0.160 0.000 1.127 209 N HN 0.634 nan 8.380 nan 0.000 0.509 210 V N 1.017 120.806 119.914 -0.207 0.000 2.427 210 V HA 0.821 4.942 4.120 0.000 0.000 0.286 210 V C 0.058 176.069 176.094 -0.138 0.000 1.034 210 V CA -0.857 61.331 62.300 -0.187 0.000 0.893 210 V CB 1.148 32.852 31.823 -0.199 0.000 0.982 210 V HN 0.717 nan 8.190 nan 0.000 0.452 211 A N 3.179 125.926 122.820 -0.122 0.000 2.393 211 A HA 0.681 5.001 4.320 0.000 0.000 0.306 211 A C -0.892 176.664 177.584 -0.048 0.000 1.050 211 A CA -0.547 51.442 52.037 -0.079 0.000 0.724 211 A CB 1.079 20.037 19.000 -0.071 0.000 1.248 211 A HN 0.986 nan 8.150 nan 0.000 0.424 212 H N 4.018 122.994 119.070 -0.158 0.000 2.638 212 H HA 0.309 4.865 4.556 0.000 0.000 0.317 212 H C -2.246 173.016 175.328 -0.109 0.000 1.006 212 H CA -2.130 53.814 56.048 -0.174 0.000 1.222 212 H CB 1.995 31.646 29.762 -0.185 0.000 1.419 212 H HN 0.369 nan 8.280 nan 0.000 0.489 213 P HA -0.169 nan 4.420 nan 0.000 0.213 213 P C 1.410 178.502 177.300 -0.346 0.000 1.170 213 P CA 2.083 65.039 63.100 -0.239 0.000 0.898 213 P CB 0.111 31.711 31.700 -0.166 0.000 0.787 214 A N -0.089 122.406 122.820 -0.541 0.000 2.009 214 A HA -0.259 4.061 4.320 0.000 0.000 0.222 214 A C 2.198 179.597 177.584 -0.308 0.000 1.175 214 A CA 2.821 54.609 52.037 -0.416 0.000 0.651 214 A CB -1.598 17.154 19.000 -0.412 0.000 0.815 214 A HN 0.403 nan 8.150 nan 0.000 0.459 215 S N -3.366 112.101 115.700 -0.389 0.000 2.523 215 S HA 0.290 4.760 4.470 0.000 0.000 0.217 215 S C 0.707 175.261 174.600 -0.078 0.000 0.996 215 S CA 0.855 58.987 58.200 -0.113 0.000 0.921 215 S CB 0.021 63.258 63.200 0.062 0.000 0.829 215 S HN 0.937 nan 8.310 nan 0.000 0.495 216 S N 0.711 116.340 115.700 -0.119 0.000 3.586 216 S HA -0.137 4.333 4.470 0.000 0.000 0.309 216 S C 0.250 174.824 174.600 -0.043 0.000 1.195 216 S CA 0.929 59.085 58.200 -0.075 0.000 0.895 216 S CB -2.469 60.697 63.200 -0.057 0.000 0.983 216 S HN 0.736 nan 8.310 nan 0.000 0.563 217 T N 1.620 116.160 114.554 -0.024 0.000 2.904 217 T HA 0.537 4.887 4.350 0.000 0.000 0.290 217 T C 0.061 174.748 174.700 -0.021 0.000 1.018 217 T CA -0.057 62.042 62.100 -0.002 0.000 1.075 217 T CB 1.016 69.911 68.868 0.045 0.000 0.986 217 T HN 0.280 nan 8.240 nan 0.000 0.523 218 K N 2.551 122.931 120.400 -0.033 0.000 2.695 218 K HA 0.525 4.845 4.320 0.000 0.000 0.255 218 K C -1.790 174.776 176.600 -0.057 0.000 1.016 218 K CA -0.428 55.829 56.287 -0.050 0.000 0.928 218 K CB 0.802 33.275 32.500 -0.045 0.000 1.235 218 K HN 0.348 nan 8.250 nan 0.000 0.467 219 V N 3.012 122.878 119.914 -0.079 0.000 2.815 219 V HA 0.596 4.716 4.120 0.000 0.000 0.314 219 V C -0.913 175.122 176.094 -0.099 0.000 1.064 219 V CA -0.720 61.529 62.300 -0.084 0.000 0.952 219 V CB 2.152 33.916 31.823 -0.100 0.000 1.020 219 V HN 0.765 nan 8.190 nan 0.000 0.439 220 D N 2.855 123.205 120.400 -0.083 0.000 2.358 220 D HA 0.285 4.925 4.640 0.000 0.000 0.253 220 D C -0.719 175.541 176.300 -0.066 0.000 1.288 220 D CA -0.566 53.382 54.000 -0.087 0.000 0.950 220 D CB 1.615 42.378 40.800 -0.061 0.000 1.197 220 D HN 0.228 nan 8.370 nan 0.000 0.550 221 K N 1.505 121.856 120.400 -0.082 0.000 2.211 221 K HA 0.242 4.562 4.320 0.000 0.000 0.275 221 K C 0.170 176.766 176.600 -0.006 0.000 1.024 221 K CA -0.502 55.764 56.287 -0.035 0.000 0.887 221 K CB 2.392 34.876 32.500 -0.027 0.000 1.084 221 K HN 0.241 nan 8.250 nan 0.000 0.463 222 K N 4.833 125.248 120.400 0.026 0.000 2.234 222 K HA 0.189 4.509 4.320 0.000 0.000 0.282 222 K C 0.176 176.825 176.600 0.081 0.000 1.039 222 K CA -0.544 55.776 56.287 0.054 0.000 0.928 222 K CB 0.569 33.095 32.500 0.043 0.000 1.039 222 K HN 0.318 nan 8.250 nan 0.000 0.470 227 P HA 0.267 nan 4.420 nan 0.000 0.269 227 P C -0.438 176.879 177.300 0.029 0.000 1.209 227 P CA -0.234 62.885 63.100 0.032 0.000 0.776 227 P CB 0.720 32.435 31.700 0.026 0.000 0.876 228 R N 1.651 122.167 120.500 0.026 0.000 2.643 228 R HA 0.133 4.473 4.340 0.000 0.000 0.270 228 R C 0.761 177.071 176.300 0.017 0.000 1.061 228 R CA -0.143 55.970 56.100 0.021 0.000 1.107 228 R CB 0.167 30.478 30.300 0.019 0.000 0.999 228 R HN 0.590 nan 8.270 nan 0.000 0.460 229 D N 0.000 120.409 120.400 0.015 0.000 6.856 229 D HA 0.000 4.640 4.640 0.000 0.000 0.175 229 D CA 0.000 54.007 54.000 0.012 0.000 0.868 229 D CB 0.000 40.807 40.800 0.012 0.000 0.688 229 D HN 0.000 nan 8.370 nan 0.000 0.683