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_H 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 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.419 56.400 0.031 0.000 0.976 1 E CB 0.000 29.714 29.700 0.024 0.000 0.812 2 V N 3.056 123.005 119.914 0.059 0.000 2.583 2 V HA 0.193 4.313 4.120 0.000 0.000 0.287 2 V C 0.196 176.339 176.094 0.082 0.000 1.051 2 V CA -0.083 62.268 62.300 0.086 0.000 1.010 2 V CB 1.142 33.039 31.823 0.124 0.000 0.988 2 V HN 0.532 nan 8.190 nan 0.000 0.478 3 Q N 4.523 124.366 119.800 0.072 0.000 2.347 3 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 3 Q C -1.516 174.508 176.000 0.040 0.000 1.064 3 Q CA -0.693 55.144 55.803 0.056 0.000 0.800 3 Q CB 3.033 31.788 28.738 0.029 0.000 1.304 3 Q HN 0.549 nan 8.270 nan 0.000 0.438 4 L N 1.643 122.899 121.223 0.054 0.000 2.365 4 L HA 0.473 4.813 4.340 0.000 0.000 0.273 4 L C -0.394 176.477 176.870 0.003 0.000 1.000 4 L CA -0.338 54.510 54.840 0.013 0.000 0.819 4 L CB 2.120 44.227 42.059 0.079 0.000 1.284 4 L HN 0.485 nan 8.230 nan 0.000 0.418 5 Q N 2.731 122.488 119.800 -0.072 0.000 2.294 5 Q HA 0.402 4.742 4.340 0.000 0.000 0.264 5 Q C -1.522 174.426 176.000 -0.087 0.000 0.992 5 Q CA -0.665 55.107 55.803 -0.052 0.000 0.747 5 Q CB 1.876 30.579 28.738 -0.058 0.000 1.262 5 Q HN 0.609 nan 8.270 nan 0.000 0.452 6 E N 1.456 121.643 120.200 -0.022 0.000 2.231 6 E HA 0.522 4.872 4.350 0.000 0.000 0.277 6 E C -0.897 175.703 176.600 0.000 0.000 0.999 6 E CA -0.316 56.087 56.400 0.005 0.000 0.827 6 E CB 1.827 31.593 29.700 0.111 0.000 1.101 6 E HN 0.601 nan 8.360 nan 0.000 0.393 7 S N 0.611 116.310 115.700 -0.002 0.000 2.618 7 S HA 0.952 5.423 4.470 0.000 0.000 0.277 7 S C -0.064 174.522 174.600 -0.023 0.000 1.138 7 S CA -0.317 57.872 58.200 -0.019 0.000 0.844 7 S CB 2.113 65.296 63.200 -0.029 0.000 1.127 7 S HN 0.821 nan 8.310 nan 0.000 0.474 8 G N 0.473 109.246 108.800 -0.045 0.000 2.333 8 G HA2 0.505 4.465 3.960 0.000 0.000 0.288 8 G HA3 0.505 4.465 3.960 0.000 0.000 0.288 8 G C -3.408 171.447 174.900 -0.075 0.000 1.286 8 G CA -0.506 44.555 45.100 -0.065 0.000 0.865 8 G HN 0.802 nan 8.290 nan 0.000 0.506 9 P HA 0.318 nan 4.420 nan 0.000 0.284 9 P C 0.537 177.788 177.300 -0.081 0.000 1.253 9 P CA 0.001 63.055 63.100 -0.078 0.000 0.800 9 P CB 1.700 33.358 31.700 -0.070 0.000 0.961 10 S N 1.683 117.336 115.700 -0.077 0.000 2.575 10 S HA 0.208 4.678 4.470 0.000 0.000 0.215 10 S C 0.438 175.005 174.600 -0.055 0.000 0.966 10 S CA -0.198 57.958 58.200 -0.073 0.000 0.911 10 S CB -0.314 62.829 63.200 -0.095 0.000 0.780 10 S HN 0.398 nan 8.310 nan 0.000 0.514 11 L N 1.196 122.397 121.223 -0.036 0.000 2.505 11 L HA 0.718 5.058 4.340 0.000 0.000 0.266 11 L C -1.547 175.331 176.870 0.013 0.000 0.954 11 L CA -0.624 54.221 54.840 0.008 0.000 0.852 11 L CB 2.129 44.215 42.059 0.044 0.000 1.282 11 L HN 0.025 nan 8.230 nan 0.000 0.403 12 V N 3.762 123.694 119.914 0.030 0.000 2.925 12 V HA 0.533 4.653 4.120 0.000 0.000 0.311 12 V C -0.407 175.713 176.094 0.044 0.000 1.104 12 V CA -1.035 61.275 62.300 0.018 0.000 0.954 12 V CB 2.303 34.119 31.823 -0.011 0.000 1.022 12 V HN 0.651 nan 8.190 nan 0.000 0.427 13 K N 3.169 123.588 120.400 0.032 0.000 2.174 13 K HA 0.439 4.759 4.320 0.000 0.000 0.275 13 K C -2.626 173.991 176.600 0.027 0.000 1.015 13 K CA -1.590 54.719 56.287 0.037 0.000 0.933 13 K CB 1.051 33.566 32.500 0.025 0.000 1.025 13 K HN 0.372 nan 8.250 nan 0.000 0.463 14 P HA -0.125 nan 4.420 nan 0.000 0.264 14 P C 0.142 177.449 177.300 0.012 0.000 1.183 14 P CA 0.727 63.842 63.100 0.025 0.000 0.763 14 P CB 0.811 32.526 31.700 0.026 0.000 0.807 15 S N 0.183 115.887 115.700 0.006 0.000 2.319 15 S HA -0.182 4.288 4.470 0.000 0.000 0.253 15 S C 0.375 174.969 174.600 -0.010 0.000 1.235 15 S CA 1.017 59.216 58.200 -0.003 0.000 1.388 15 S CB -1.630 61.568 63.200 -0.003 0.000 1.723 15 S HN 0.625 nan 8.310 nan 0.000 0.611 16 Q N 1.171 120.965 119.800 -0.009 0.000 2.222 16 Q HA 0.531 4.871 4.340 0.000 0.000 0.211 16 Q C 0.421 176.403 176.000 -0.029 0.000 1.013 16 Q CA 0.185 55.977 55.803 -0.019 0.000 0.993 16 Q CB 0.891 29.619 28.738 -0.016 0.000 1.151 16 Q HN 0.597 nan 8.270 nan 0.000 0.544 17 T N -1.341 113.188 114.554 -0.041 0.000 2.867 17 T HA 0.523 4.873 4.350 0.000 0.000 0.282 17 T C -0.704 173.951 174.700 -0.075 0.000 1.000 17 T CA -0.883 61.183 62.100 -0.057 0.000 1.042 17 T CB 0.796 69.627 68.868 -0.061 0.000 0.973 17 T HN 0.313 nan 8.240 nan 0.000 0.465 18 L N 2.597 123.760 121.223 -0.101 0.000 2.312 18 L HA 0.668 5.009 4.340 0.000 0.000 0.281 18 L C -0.406 176.368 176.870 -0.161 0.000 1.070 18 L CA 0.171 54.921 54.840 -0.151 0.000 0.805 18 L CB 1.593 43.517 42.059 -0.225 0.000 1.174 18 L HN 0.866 nan 8.230 nan 0.000 0.434 19 S N 5.982 121.590 115.700 -0.153 0.000 2.774 19 S HA 0.636 5.106 4.470 0.000 0.000 0.297 19 S C -0.636 173.897 174.600 -0.113 0.000 1.143 19 S CA -0.545 57.584 58.200 -0.118 0.000 1.090 19 S CB 0.661 63.810 63.200 -0.085 0.000 1.019 19 S HN 0.508 nan 8.310 nan 0.000 0.482 20 L N 2.088 123.232 121.223 -0.132 0.000 2.334 20 L HA 0.732 5.072 4.340 0.000 0.000 0.270 20 L C 0.082 177.022 176.870 0.118 0.000 1.018 20 L CA -0.649 54.142 54.840 -0.080 0.000 0.811 20 L CB 1.951 43.866 42.059 -0.241 0.000 1.271 20 L HN 0.414 nan 8.230 nan 0.000 0.443 21 T N -0.025 114.610 114.554 0.134 0.000 2.893 21 T HA 0.273 4.623 4.350 0.000 0.000 0.293 21 T C -1.279 173.349 174.700 -0.119 0.000 1.027 21 T CA -0.368 61.773 62.100 0.068 0.000 0.988 21 T CB 1.767 70.701 68.868 0.111 0.000 1.043 21 T HN 0.634 nan 8.240 nan 0.000 0.461 22 c N 3.484 121.756 118.600 -0.547 0.000 2.335 22 c HA 0.614 5.184 4.570 0.000 0.000 0.318 22 c C 0.299 173.914 174.090 -0.791 0.000 1.150 22 c CA -0.482 55.362 56.329 -0.808 0.000 1.466 22 c CB -1.257 40.255 42.510 -1.663 0.000 2.024 22 c HN 0.878 nan 8.230 nan 0.000 0.429 23 S N 4.256 119.694 115.700 -0.437 0.000 2.448 23 S HA 0.373 4.843 4.470 0.000 0.000 0.279 23 S C -0.016 174.397 174.600 -0.311 0.000 1.195 23 S CA -0.338 57.661 58.200 -0.334 0.000 1.051 23 S CB 0.653 63.739 63.200 -0.190 0.000 0.948 23 S HN 0.675 nan 8.310 nan 0.000 0.493 24 V N 4.249 123.956 119.914 -0.344 0.000 2.427 24 V HA 0.534 4.654 4.120 0.000 0.000 0.286 24 V C 0.343 176.344 176.094 -0.154 0.000 1.034 24 V CA -0.502 61.624 62.300 -0.289 0.000 0.893 24 V CB 1.554 33.076 31.823 -0.501 0.000 0.982 24 V HN 0.798 nan 8.190 nan 0.000 0.452 25 T N 2.878 117.388 114.554 -0.074 0.000 2.921 25 T HA 0.663 5.013 4.350 0.000 0.000 0.297 25 T C 0.692 175.399 174.700 0.012 0.000 1.013 25 T CA 0.401 62.482 62.100 -0.032 0.000 0.990 25 T CB 1.472 70.323 68.868 -0.029 0.000 1.023 25 T HN 1.292 nan 8.240 nan 0.000 0.447 26 G N 1.265 110.077 108.800 0.019 0.000 2.211 26 G HA2 -0.017 3.943 3.960 0.000 0.000 0.201 26 G HA3 -0.017 3.943 3.960 0.000 0.000 0.201 26 G C -0.125 174.808 174.900 0.056 0.000 0.997 26 G CA 0.108 45.230 45.100 0.037 0.000 0.652 26 G HN 1.233 nan 8.290 nan 0.000 0.500 27 V N 0.069 120.025 119.914 0.070 0.000 2.963 27 V HA 0.630 4.750 4.120 0.000 0.000 0.272 27 V C 0.134 176.296 176.094 0.113 0.000 1.559 27 V CA 0.256 62.617 62.300 0.102 0.000 0.959 27 V CB 1.520 33.432 31.823 0.148 0.000 1.202 27 V HN 1.252 nan 8.190 nan 0.000 0.447 28 S N 5.095 120.851 115.700 0.094 0.000 2.552 28 S HA 0.178 4.648 4.470 0.000 0.000 0.289 28 S C 1.273 175.968 174.600 0.159 0.000 1.304 28 S CA 0.533 58.780 58.200 0.078 0.000 1.063 28 S CB 0.467 63.703 63.200 0.061 0.000 0.848 28 S HN 0.916 nan 8.310 nan 0.000 0.499 29 I N 4.314 124.915 120.570 0.051 0.000 2.530 29 I HA -0.154 4.016 4.170 0.000 0.000 0.257 29 I C 1.811 178.121 176.117 0.322 0.000 1.179 29 I CA 1.784 63.120 61.300 0.060 0.000 1.440 29 I CB -0.390 37.469 38.000 -0.234 0.000 1.087 29 I HN 0.879 nan 8.210 nan 0.000 0.440 30 T N -2.416 112.242 114.554 0.173 0.000 3.148 30 T HA 0.028 4.378 4.350 0.000 0.000 0.253 30 T C 1.688 176.458 174.700 0.117 0.000 1.134 30 T CA 0.610 62.786 62.100 0.127 0.000 1.051 30 T CB -0.425 68.483 68.868 0.066 0.000 0.959 30 T HN 0.511 nan 8.240 nan 0.000 0.525 31 S N 0.208 116.004 115.700 0.160 0.000 2.470 31 S HA 0.479 4.949 4.470 0.000 0.000 0.225 31 S C 1.137 175.740 174.600 0.005 0.000 1.006 31 S CA 0.063 58.310 58.200 0.078 0.000 0.934 31 S CB -0.033 63.216 63.200 0.081 0.000 0.778 31 S HN 0.815 nan 8.310 nan 0.000 0.517 32 G N -0.708 108.073 108.800 -0.032 0.000 2.634 32 G HA2 0.532 4.492 3.960 0.000 0.000 0.309 32 G HA3 0.532 4.492 3.960 0.000 0.000 0.309 32 G C -1.928 172.780 174.900 -0.321 0.000 1.299 32 G CA -0.939 44.052 45.100 -0.182 0.000 0.798 32 G HN 0.096 nan 8.290 nan 0.000 0.490 33 Y N -0.513 119.403 120.300 -0.641 0.000 2.310 33 Y HA 0.624 5.175 4.550 0.000 0.000 0.326 33 Y C -0.318 175.019 175.900 -0.938 0.000 1.151 33 Y CA -0.634 57.119 58.100 -0.579 0.000 1.195 33 Y CB 1.152 39.314 38.460 -0.497 0.000 1.210 33 Y HN 0.473 nan 8.280 nan 0.000 0.483 34 W N 1.851 122.949 121.300 -0.336 0.000 2.781 34 W HA 0.497 5.158 4.660 0.000 0.000 0.345 34 W C -0.587 175.649 176.519 -0.472 0.000 1.085 34 W CA -0.741 56.268 57.345 -0.561 0.000 1.198 34 W CB 0.989 29.776 29.460 -1.121 0.000 1.423 34 W HN 0.318 nan 8.180 nan 0.000 0.532 35 N N 0.848 119.401 118.700 -0.244 0.000 2.370 35 N HA 0.362 5.102 4.740 0.000 0.000 0.303 35 N C -1.645 173.763 175.510 -0.171 0.000 1.103 35 N CA -0.536 52.445 53.050 -0.115 0.000 0.848 35 N CB 1.575 39.980 38.487 -0.137 0.000 1.235 35 N HN 0.440 nan 8.380 nan 0.000 0.496 36 W N 1.681 122.977 121.300 -0.007 0.000 2.471 36 W HA 0.567 5.227 4.660 0.000 0.000 0.318 36 W C -0.542 176.011 176.519 0.057 0.000 1.034 36 W CA -0.545 56.814 57.345 0.023 0.000 1.224 36 W CB 1.034 30.438 29.460 -0.094 0.000 1.335 36 W HN 0.249 nan 8.180 nan 0.000 0.452 37 I N 3.940 124.814 120.570 0.507 0.000 2.686 37 I HA 0.482 4.652 4.170 0.000 0.000 0.295 37 I C -0.338 176.002 176.117 0.372 0.000 1.114 37 I CA -1.133 60.428 61.300 0.436 0.000 1.038 37 I CB 2.056 40.363 38.000 0.511 0.000 1.238 37 I HN 0.337 nan 8.210 nan 0.000 0.420 38 R N 4.022 124.577 120.500 0.092 0.000 2.803 38 R HA 0.705 5.045 4.340 0.000 0.000 0.276 38 R C -1.265 174.795 176.300 -0.401 0.000 0.978 38 R CA -0.973 54.898 56.100 -0.381 0.000 0.939 38 R CB 2.270 32.041 30.300 -0.881 0.000 1.179 38 R HN 0.577 nan 8.270 nan 0.000 0.472 39 K N 3.528 123.607 120.400 -0.535 0.000 2.604 39 K HA 0.253 4.573 4.320 0.000 0.000 0.247 39 K C -1.325 174.951 176.600 -0.541 0.000 0.956 39 K CA -0.605 55.281 56.287 -0.668 0.000 0.896 39 K CB 0.739 32.816 32.500 -0.705 0.000 1.131 39 K HN 0.415 nan 8.250 nan 0.000 0.440 40 F N 3.366 123.215 119.950 -0.169 0.000 2.444 40 F HA 0.260 4.787 4.527 0.000 0.000 0.331 40 F C -1.593 174.159 175.800 -0.080 0.000 1.167 40 F CA -2.009 55.937 58.000 -0.090 0.000 1.262 40 F CB -0.247 38.727 39.000 -0.044 0.000 1.196 40 F HN 0.417 nan 8.300 nan 0.000 0.583 41 P HA 0.163 nan 4.420 nan 0.000 0.266 41 P C 0.360 177.711 177.300 0.085 0.000 1.193 41 P CA 0.989 64.141 63.100 0.087 0.000 0.770 41 P CB 0.426 32.184 31.700 0.097 0.000 0.836 42 G N 1.949 110.780 108.800 0.053 0.000 2.140 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.211 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.211 42 G C -0.023 174.906 174.900 0.048 0.000 1.013 42 G CA -0.295 44.837 45.100 0.054 0.000 0.705 42 G HN 0.638 nan 8.290 nan 0.000 0.508 43 N N -0.516 118.189 118.700 0.008 0.000 2.642 43 N HA -0.164 4.576 4.740 0.000 0.000 0.269 43 N C -0.056 175.476 175.510 0.036 0.000 1.073 43 N CA 2.030 55.074 53.050 -0.010 0.000 0.748 43 N CB -0.363 38.167 38.487 0.071 0.000 0.894 43 N HN 0.953 nan 8.380 nan 0.000 0.548 44 K N 1.824 122.205 120.400 -0.032 0.000 2.664 44 K HA 0.279 4.599 4.320 0.000 0.000 0.234 44 K C -0.727 175.911 176.600 0.064 0.000 0.980 44 K CA -0.438 55.932 56.287 0.138 0.000 0.996 44 K CB 0.465 33.124 32.500 0.266 0.000 1.190 44 K HN -0.043 nan 8.250 nan 0.000 0.479 45 F N 1.725 121.755 119.950 0.133 0.000 2.380 45 F HA 0.286 4.813 4.527 0.000 0.000 0.325 45 F C 0.645 176.539 175.800 0.157 0.000 1.136 45 F CA -0.066 57.996 58.000 0.103 0.000 1.171 45 F CB 0.981 40.064 39.000 0.139 0.000 1.230 45 F HN 0.430 nan 8.300 nan 0.000 0.554 46 E N 1.801 122.193 120.200 0.319 0.000 2.317 46 E HA 0.119 4.469 4.350 0.000 0.000 0.270 46 E C -1.861 174.948 176.600 0.348 0.000 0.899 46 E CA -0.777 55.818 56.400 0.324 0.000 0.814 46 E CB 0.875 30.771 29.700 0.327 0.000 1.296 46 E HN 0.574 nan 8.360 nan 0.000 0.404 47 Y N 5.116 125.584 120.300 0.280 0.000 2.632 47 Y HA 0.014 4.564 4.550 0.000 0.000 0.329 47 Y C 0.860 176.972 175.900 0.354 0.000 1.174 47 Y CA 0.865 59.159 58.100 0.323 0.000 1.469 47 Y CB 0.617 39.259 38.460 0.304 0.000 1.242 47 Y HN 0.701 nan 8.280 nan 0.000 0.540 48 M N 4.127 123.673 119.600 -0.090 0.000 2.486 48 M HA 0.262 4.742 4.480 0.000 0.000 0.264 48 M C 0.980 177.339 176.300 0.097 0.000 1.125 48 M CA 0.967 56.322 55.300 0.092 0.000 1.144 48 M CB 0.274 33.036 32.600 0.270 0.000 1.353 48 M HN 0.870 nan 8.290 nan 0.000 0.466 49 G N -0.060 108.581 108.800 -0.265 0.000 2.340 49 G HA2 0.183 4.143 3.960 0.000 0.000 0.282 49 G HA3 0.183 4.143 3.960 0.000 0.000 0.282 49 G C -2.172 173.009 174.900 0.468 0.000 1.312 49 G CA -0.719 44.509 45.100 0.214 0.000 0.942 49 G HN 0.306 nan 8.290 nan 0.000 0.495 50 Y N -1.892 118.797 120.300 0.649 0.000 2.638 50 Y HA 0.844 5.394 4.550 0.000 0.000 0.335 50 Y C -1.107 174.992 175.900 0.331 0.000 1.155 50 Y CA -1.886 56.454 58.100 0.400 0.000 1.046 50 Y CB 1.348 40.029 38.460 0.369 0.000 1.303 50 Y HN 1.039 nan 8.280 nan 0.000 0.460 51 I N 2.859 123.641 120.570 0.353 0.000 2.377 51 I HA 0.655 4.825 4.170 0.000 0.000 0.293 51 I C 0.029 176.165 176.117 0.032 0.000 0.987 51 I CA -0.243 61.158 61.300 0.169 0.000 1.185 51 I CB 1.586 39.547 38.000 -0.064 0.000 1.341 51 I HN 0.899 nan 8.210 nan 0.000 0.455 52 S N 5.767 121.372 115.700 -0.157 0.000 2.686 52 S HA 0.330 4.800 4.470 0.000 0.000 0.270 52 S C 1.041 175.239 174.600 -0.670 0.000 1.194 52 S CA -0.373 57.282 58.200 -0.909 0.000 0.990 52 S CB 0.809 63.578 63.200 -0.717 0.000 1.029 52 S HN 0.730 nan 8.310 nan 0.000 0.560 53 K N 0.134 120.015 120.400 -0.865 0.000 2.280 53 K HA -0.075 4.245 4.320 0.000 0.000 0.202 53 K C 1.636 178.153 176.600 -0.138 0.000 1.047 53 K CA 1.381 57.502 56.287 -0.278 0.000 0.942 53 K CB -0.368 32.079 32.500 -0.088 0.000 0.739 53 K HN 0.762 nan 8.250 nan 0.000 0.457 54 S N -1.952 113.648 115.700 -0.166 0.000 2.557 54 S HA 0.207 4.677 4.470 0.000 0.000 0.223 54 S C 1.030 175.608 174.600 -0.036 0.000 0.969 54 S CA 0.202 58.363 58.200 -0.064 0.000 0.927 54 S CB 0.913 64.090 63.200 -0.038 0.000 0.806 54 S HN 0.408 nan 8.310 nan 0.000 0.489 55 G N 0.890 109.660 108.800 -0.049 0.000 2.175 55 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 55 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 55 G C 0.206 175.121 174.900 0.026 0.000 0.982 55 G CA 0.026 45.133 45.100 0.012 0.000 0.641 55 G HN 0.633 nan 8.290 nan 0.000 0.527 56 S N 0.048 115.740 115.700 -0.012 0.000 2.589 56 S HA 0.648 5.118 4.470 0.000 0.000 0.265 56 S C 0.484 175.086 174.600 0.004 0.000 1.342 56 S CA 0.573 58.775 58.200 0.003 0.000 1.005 56 S CB 1.584 64.795 63.200 0.018 0.000 0.909 56 S HN 1.799 nan 8.310 nan 0.000 0.555 57 A N 1.245 124.003 122.820 -0.103 0.000 2.427 57 A HA 0.603 4.923 4.320 0.000 0.000 0.298 57 A C -1.582 175.607 177.584 -0.658 0.000 1.036 57 A CA -0.576 51.275 52.037 -0.310 0.000 0.701 57 A CB 0.894 19.661 19.000 -0.388 0.000 1.250 57 A HN 0.753 nan 8.150 nan 0.000 0.412 58 Y N 2.384 122.140 120.300 -0.906 0.000 2.352 58 Y HA 0.720 5.270 4.550 0.000 0.000 0.339 58 Y C -1.784 173.690 175.900 -0.710 0.000 0.992 58 Y CA -0.956 56.636 58.100 -0.846 0.000 1.100 58 Y CB 1.080 38.835 38.460 -1.174 0.000 1.192 58 Y HN 0.583 nan 8.280 nan 0.000 0.458 59 Y N 4.225 123.867 120.300 -1.098 0.000 2.393 59 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 59 Y C 0.214 175.577 175.900 -0.895 0.000 0.988 59 Y CA -1.561 56.047 58.100 -0.819 0.000 1.078 59 Y CB 0.957 39.069 38.460 -0.579 0.000 1.203 59 Y HN 0.648 nan 8.280 nan 0.000 0.453 60 N N 4.249 122.811 118.700 -0.229 0.000 2.412 60 N HA -0.003 4.737 4.740 0.000 0.000 0.258 60 N C -1.959 173.539 175.510 -0.021 0.000 1.236 60 N CA -1.084 51.982 53.050 0.026 0.000 0.882 60 N CB 1.261 39.867 38.487 0.197 0.000 1.066 60 N HN 0.342 nan 8.380 nan 0.000 0.465 61 P HA -0.151 nan 4.420 nan 0.000 0.217 61 P C 1.001 178.314 177.300 0.022 0.000 1.148 61 P CA 1.530 64.641 63.100 0.018 0.000 0.828 61 P CB -0.000 31.737 31.700 0.063 0.000 0.783 62 S N -2.222 113.513 115.700 0.057 0.000 2.653 62 S HA -0.002 4.468 4.470 0.000 0.000 0.233 62 S C 1.248 175.867 174.600 0.031 0.000 0.970 62 S CA 0.807 59.039 58.200 0.055 0.000 0.947 62 S CB -1.059 62.197 63.200 0.094 0.000 0.771 62 S HN 0.138 nan 8.310 nan 0.000 0.538 63 L N -0.726 120.491 121.223 -0.009 0.000 3.503 63 L HA 0.224 4.564 4.340 0.000 0.000 0.327 63 L C 1.690 178.457 176.870 -0.172 0.000 1.108 63 L CA 0.073 54.877 54.840 -0.060 0.000 1.214 63 L CB -0.082 41.957 42.059 -0.034 0.000 1.806 63 L HN 0.207 nan 8.230 nan 0.000 0.610 64 K N 0.984 121.273 120.400 -0.185 0.000 2.588 64 K HA -0.125 4.195 4.320 0.000 0.000 0.196 64 K C 1.415 177.843 176.600 -0.286 0.000 1.044 64 K CA 1.620 57.728 56.287 -0.298 0.000 0.934 64 K CB -0.430 32.004 32.500 -0.110 0.000 0.773 64 K HN 0.405 nan 8.250 nan 0.000 0.489 65 S N 0.108 115.689 115.700 -0.198 0.000 2.497 65 S HA 0.155 4.625 4.470 0.000 0.000 0.218 65 S C 1.734 176.233 174.600 -0.169 0.000 1.023 65 S CA -0.585 57.522 58.200 -0.155 0.000 0.913 65 S CB 0.229 63.374 63.200 -0.091 0.000 0.800 65 S HN 0.336 nan 8.310 nan 0.000 0.505 66 R N -0.470 119.920 120.500 -0.183 0.000 2.250 66 R HA 0.448 4.788 4.340 0.000 0.000 0.194 66 R C -0.169 175.996 176.300 -0.226 0.000 0.927 66 R CA -0.140 55.865 56.100 -0.158 0.000 1.052 66 R CB 0.057 30.299 30.300 -0.096 0.000 1.055 66 R HN 0.323 nan 8.270 nan 0.000 0.537 67 I N 0.529 120.889 120.570 -0.349 0.000 2.612 67 I HA 0.174 4.344 4.170 0.000 0.000 0.295 67 I C -0.509 175.117 176.117 -0.819 0.000 1.011 67 I CA 0.190 61.193 61.300 -0.495 0.000 1.326 67 I CB 1.694 39.382 38.000 -0.520 0.000 1.427 67 I HN -0.129 nan 8.210 nan 0.000 0.537 68 S N 6.281 121.606 115.700 -0.624 0.000 2.563 68 S HA 0.568 5.038 4.470 0.000 0.000 0.279 68 S C -1.278 173.406 174.600 0.140 0.000 1.155 68 S CA -0.627 57.316 58.200 -0.428 0.000 0.928 68 S CB 0.173 63.258 63.200 -0.191 0.000 1.107 68 S HN 0.386 nan 8.310 nan 0.000 0.462 69 F N 2.321 122.485 119.950 0.356 0.000 2.523 69 F HA 0.767 5.294 4.527 0.000 0.000 0.329 69 F C 0.862 176.847 175.800 0.308 0.000 1.061 69 F CA -0.755 57.467 58.000 0.371 0.000 0.967 69 F CB 2.694 41.964 39.000 0.450 0.000 1.218 69 F HN 0.720 nan 8.300 nan 0.000 0.480 70 T N -0.610 114.281 114.554 0.561 0.000 2.739 70 T HA 0.677 5.027 4.350 0.000 0.000 0.303 70 T C -1.122 173.843 174.700 0.443 0.000 1.389 70 T CA -1.265 61.087 62.100 0.420 0.000 1.001 70 T CB 2.793 71.874 68.868 0.356 0.000 1.436 70 T HN 0.921 nan 8.240 nan 0.000 0.500 71 R N -0.320 120.386 120.500 0.345 0.000 2.781 71 R HA 0.827 5.167 4.340 0.000 0.000 0.269 71 R C -2.144 174.312 176.300 0.259 0.000 1.025 71 R CA -0.932 55.316 56.100 0.248 0.000 0.914 71 R CB 1.657 32.039 30.300 0.137 0.000 1.236 71 R HN 0.646 nan 8.270 nan 0.000 0.465 72 D N 0.660 121.161 120.400 0.167 0.000 2.616 72 D HA 0.097 4.737 4.640 0.000 0.000 0.238 72 D C 0.405 176.739 176.300 0.057 0.000 1.354 72 D CA -0.275 53.817 54.000 0.154 0.000 0.970 72 D CB 2.192 43.143 40.800 0.251 0.000 1.369 72 D HN 0.712 nan 8.370 nan 0.000 0.585 73 T N 0.346 114.928 114.554 0.046 0.000 2.746 73 T HA -0.131 4.219 4.350 0.000 0.000 0.267 73 T C 1.799 176.506 174.700 0.012 0.000 1.039 73 T CA 1.319 63.432 62.100 0.021 0.000 1.142 73 T CB -0.114 68.770 68.868 0.027 0.000 0.866 73 T HN 0.191 nan 8.240 nan 0.000 0.444 74 S N 1.917 117.631 115.700 0.024 0.000 2.383 74 S HA -0.060 4.410 4.470 0.000 0.000 0.229 74 S C 1.935 176.540 174.600 0.008 0.000 1.030 74 S CA 1.295 59.505 58.200 0.017 0.000 1.002 74 S CB -0.267 62.948 63.200 0.024 0.000 0.829 74 S HN 0.639 nan 8.310 nan 0.000 0.467 75 K N 0.685 121.094 120.400 0.015 0.000 2.367 75 K HA 0.197 4.517 4.320 0.000 0.000 0.194 75 K C 0.236 176.805 176.600 -0.051 0.000 1.027 75 K CA 0.043 56.330 56.287 0.000 0.000 1.075 75 K CB 0.023 32.551 32.500 0.046 0.000 0.845 75 K HN 0.198 nan 8.250 nan 0.000 0.529 76 N N 2.427 121.090 118.700 -0.061 0.000 2.738 76 N HA -0.196 4.544 4.740 0.000 0.000 0.249 76 N C -1.492 173.886 175.510 -0.219 0.000 1.047 76 N CA 0.814 53.795 53.050 -0.115 0.000 0.707 76 N CB -0.779 37.649 38.487 -0.099 0.000 0.937 76 N HN 0.332 nan 8.380 nan 0.000 0.545 77 Q N -0.172 119.476 119.800 -0.253 0.000 2.423 77 Q HA 0.655 4.995 4.340 0.000 0.000 0.278 77 Q C -0.722 174.914 176.000 -0.607 0.000 1.097 77 Q CA -0.968 54.529 55.803 -0.510 0.000 0.809 77 Q CB 1.513 29.943 28.738 -0.513 0.000 1.391 77 Q HN 0.296 nan 8.270 nan 0.000 0.428 78 F N -1.339 118.134 119.950 -0.796 0.000 2.576 78 F HA 0.760 5.287 4.527 0.000 0.000 0.313 78 F C -1.400 174.029 175.800 -0.618 0.000 1.078 78 F CA -1.079 56.541 58.000 -0.633 0.000 0.921 78 F CB 0.937 39.714 39.000 -0.372 0.000 1.232 78 F HN 0.410 nan 8.300 nan 0.000 0.459 79 Y N 1.750 122.282 120.300 0.387 0.000 2.630 79 Y HA 0.763 5.313 4.550 0.000 0.000 0.337 79 Y C -0.907 175.214 175.900 0.368 0.000 1.051 79 Y CA -1.467 56.828 58.100 0.326 0.000 1.121 79 Y CB 1.889 40.435 38.460 0.144 0.000 1.299 79 Y HN 0.883 nan 8.280 nan 0.000 0.498 80 L N 1.735 123.072 121.223 0.191 0.000 2.408 80 L HA 0.662 5.002 4.340 0.000 0.000 0.268 80 L C -1.340 175.494 176.870 -0.060 0.000 0.986 80 L CA -0.672 54.098 54.840 -0.116 0.000 0.820 80 L CB 1.981 43.360 42.059 -1.133 0.000 1.303 80 L HN 0.752 nan 8.230 nan 0.000 0.411 81 K N 4.522 124.922 120.400 -0.000 0.000 2.422 81 K HA 0.809 5.129 4.320 0.000 0.000 0.251 81 K C -1.816 174.721 176.600 -0.105 0.000 0.933 81 K CA -0.590 55.659 56.287 -0.063 0.000 0.798 81 K CB 2.333 34.816 32.500 -0.029 0.000 1.238 81 K HN 0.578 nan 8.250 nan 0.000 0.428 82 V N -1.155 118.758 119.914 -0.001 0.000 3.002 82 V HA 0.502 4.622 4.120 0.000 0.000 0.259 82 V C -1.105 175.007 176.094 0.030 0.000 1.748 82 V CA -0.532 61.781 62.300 0.022 0.000 0.954 82 V CB 0.899 32.736 31.823 0.023 0.000 1.323 82 V HN 0.966 nan 8.190 nan 0.000 0.458 83 T N -1.395 113.187 114.554 0.046 0.000 2.907 83 T HA 0.592 4.942 4.350 0.000 0.000 0.290 83 T C 1.201 175.940 174.700 0.064 0.000 1.066 83 T CA 0.169 62.294 62.100 0.043 0.000 1.012 83 T CB 1.558 70.443 68.868 0.028 0.000 1.184 83 T HN 2.253 nan 8.240 nan 0.000 0.522 84 T N -1.171 113.419 114.554 0.060 0.000 2.996 84 T HA -0.070 4.280 4.350 0.000 0.000 0.271 84 T C 1.107 175.856 174.700 0.082 0.000 1.126 84 T CA 0.987 63.134 62.100 0.078 0.000 1.103 84 T CB -0.494 68.414 68.868 0.067 0.000 0.870 84 T HN 0.638 nan 8.240 nan 0.000 0.528 85 E N 1.390 121.625 120.200 0.058 0.000 2.435 85 E HA 0.013 4.363 4.350 0.000 0.000 0.195 85 E C 1.228 177.903 176.600 0.124 0.000 1.029 85 E CA 0.409 56.824 56.400 0.026 0.000 0.865 85 E CB -0.169 29.509 29.700 -0.035 0.000 0.833 85 E HN 0.660 nan 8.360 nan 0.000 0.510 86 D N 0.750 121.261 120.400 0.184 0.000 2.340 86 D HA -0.004 4.637 4.640 0.000 0.000 0.220 86 D C -0.114 176.394 176.300 0.347 0.000 1.039 86 D CA 0.260 54.440 54.000 0.300 0.000 0.866 86 D CB 0.240 41.174 40.800 0.223 0.000 0.913 86 D HN -0.054 nan 8.370 nan 0.000 0.523 87 T N 1.567 116.286 114.554 0.275 0.000 2.784 87 T HA 0.434 4.784 4.350 0.000 0.000 0.291 87 T C 0.199 175.058 174.700 0.265 0.000 0.942 87 T CA -0.001 62.245 62.100 0.244 0.000 1.161 87 T CB 0.830 69.806 68.868 0.181 0.000 0.885 87 T HN 0.125 nan 8.240 nan 0.000 0.534 88 A N 3.387 126.329 122.820 0.204 0.000 2.515 88 A HA 0.673 4.993 4.320 0.000 0.000 0.292 88 A C -0.436 177.139 177.584 -0.016 0.000 1.065 88 A CA -0.981 51.043 52.037 -0.021 0.000 0.641 88 A CB 0.913 19.665 19.000 -0.414 0.000 1.306 88 A HN 0.501 nan 8.150 nan 0.000 0.441 89 T N 1.473 115.931 114.554 -0.160 0.000 2.744 89 T HA 0.569 4.919 4.350 0.000 0.000 0.291 89 T C -1.187 173.366 174.700 -0.246 0.000 0.957 89 T CA 0.487 62.501 62.100 -0.143 0.000 1.002 89 T CB -0.155 68.589 68.868 -0.207 0.000 0.919 89 T HN 0.319 nan 8.240 nan 0.000 0.468 90 Y N 2.312 122.500 120.300 -0.187 0.000 2.334 90 Y HA 0.528 5.078 4.550 0.000 0.000 0.328 90 Y C -0.254 175.635 175.900 -0.020 0.000 1.130 90 Y CA -0.908 57.186 58.100 -0.011 0.000 1.163 90 Y CB 0.849 39.330 38.460 0.034 0.000 1.207 90 Y HN 0.561 nan 8.280 nan 0.000 0.471 91 Y N 0.771 121.367 120.300 0.492 0.000 2.512 91 Y HA 0.586 5.136 4.550 0.000 0.000 0.348 91 Y C -0.490 175.622 175.900 0.352 0.000 0.990 91 Y CA -1.471 56.905 58.100 0.459 0.000 1.033 91 Y CB 1.760 40.585 38.460 0.609 0.000 1.259 91 Y HN 0.702 nan 8.280 nan 0.000 0.461 92 c N 0.742 119.508 118.600 0.277 0.000 2.408 92 c HA 1.028 5.598 4.570 0.000 0.000 0.321 92 c C -0.213 173.845 174.090 -0.053 0.000 1.245 92 c CA -0.798 55.456 56.329 -0.125 0.000 1.523 92 c CB 0.175 42.366 42.510 -0.533 0.000 2.178 92 c HN 1.015 nan 8.230 nan 0.000 0.488 93 A N 3.427 126.102 122.820 -0.242 0.000 2.479 93 A HA 0.900 5.220 4.320 0.000 0.000 0.296 93 A C -0.240 177.177 177.584 -0.278 0.000 1.121 93 A CA -0.922 50.876 52.037 -0.400 0.000 0.743 93 A CB 0.889 19.180 19.000 -1.183 0.000 1.323 93 A HN 1.448 nan 8.150 nan 0.000 0.415 94 I N -1.182 119.241 120.570 -0.244 0.000 2.823 94 I HA 0.307 4.477 4.170 0.000 0.000 0.290 94 I C 0.980 176.712 176.117 -0.643 0.000 1.091 94 I CA -0.052 61.016 61.300 -0.386 0.000 1.365 94 I CB 0.363 38.194 38.000 -0.282 0.000 1.427 94 I HN 0.804 nan 8.210 nan 0.000 0.583 95 D N 2.123 122.072 120.400 -0.752 0.000 2.412 95 D HA -0.303 4.337 4.640 0.000 0.000 0.191 95 D C 1.303 177.185 176.300 -0.697 0.000 1.019 95 D CA 2.436 56.012 54.000 -0.706 0.000 0.866 95 D CB -0.064 40.379 40.800 -0.595 0.000 0.966 95 D HN 0.769 nan 8.370 nan 0.000 0.459 96 D N -0.923 119.213 120.400 -0.440 0.000 2.324 96 D HA 0.079 4.719 4.640 0.000 0.000 0.235 96 D C 0.199 176.506 176.300 0.011 0.000 1.095 96 D CA 0.057 53.939 54.000 -0.197 0.000 0.871 96 D CB -0.277 40.455 40.800 -0.114 0.000 0.906 96 D HN 0.278 nan 8.370 nan 0.000 0.522 102 I N 1.049 121.788 120.570 0.281 0.000 2.611 102 I HA 0.371 4.541 4.170 0.000 0.000 0.287 102 I C -1.450 174.882 176.117 0.358 0.000 1.184 102 I CA -0.589 60.883 61.300 0.287 0.000 1.054 102 I CB 1.253 39.345 38.000 0.153 0.000 1.257 102 I HN -0.180 nan 8.210 nan 0.000 0.435 103 W N 3.704 125.054 121.300 0.083 0.000 2.703 103 W HA 0.785 5.445 4.660 0.000 0.000 0.359 103 W C 0.690 177.299 176.519 0.150 0.000 1.168 103 W CA -0.592 56.827 57.345 0.124 0.000 1.177 103 W CB 0.869 30.379 29.460 0.084 0.000 1.434 103 W HN 0.407 nan 8.180 nan 0.000 0.618 104 G N -0.235 108.848 108.800 0.472 0.000 2.535 104 G HA2 0.479 4.439 3.960 0.000 0.000 0.303 104 G HA3 0.479 4.439 3.960 0.000 0.000 0.303 104 G C 0.474 175.618 174.900 0.407 0.000 1.237 104 G CA -0.161 45.132 45.100 0.321 0.000 0.986 104 G HN 0.666 nan 8.290 nan 0.000 0.494 105 A N -1.231 121.742 122.820 0.254 0.000 2.119 105 A HA 0.484 4.804 4.320 0.000 0.000 0.217 105 A C 1.558 179.276 177.584 0.223 0.000 1.153 105 A CA 1.565 53.741 52.037 0.233 0.000 0.692 105 A CB -0.984 18.087 19.000 0.117 0.000 0.799 105 A HN 2.583 nan 8.150 nan 0.000 0.458 106 G N -2.219 106.651 108.800 0.116 0.000 2.721 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 106 G C -0.247 174.549 174.900 -0.174 0.000 1.236 106 G CA -0.083 44.821 45.100 -0.326 0.000 0.786 106 G HN 1.142 nan 8.290 nan 0.000 0.616 107 T N 0.542 115.014 114.554 -0.136 0.000 2.812 107 T HA 0.745 5.095 4.350 0.000 0.000 0.282 107 T C 0.727 175.413 174.700 -0.023 0.000 0.990 107 T CA 0.691 62.760 62.100 -0.051 0.000 0.960 107 T CB 0.774 69.636 68.868 -0.011 0.000 0.948 107 T HN 1.849 nan 8.240 nan 0.000 0.438 108 T N 2.070 116.604 114.554 -0.032 0.000 2.817 108 T HA 0.650 5.000 4.350 0.000 0.000 0.293 108 T C -0.257 174.454 174.700 0.019 0.000 0.964 108 T CA -0.615 61.487 62.100 0.002 0.000 1.085 108 T CB 0.897 69.749 68.868 -0.027 0.000 0.921 108 T HN 0.385 nan 8.240 nan 0.000 0.502 109 V N 3.689 123.655 119.914 0.087 0.000 2.487 109 V HA 0.476 4.596 4.120 0.000 0.000 0.298 109 V C 0.183 176.325 176.094 0.081 0.000 1.028 109 V CA -0.762 61.569 62.300 0.051 0.000 0.860 109 V CB 2.067 33.891 31.823 0.002 0.000 0.991 109 V HN 1.133 nan 8.190 nan 0.000 0.427 110 T N 4.368 118.943 114.554 0.036 0.000 2.771 110 T HA 0.482 4.832 4.350 0.000 0.000 0.281 110 T C -0.286 174.465 174.700 0.085 0.000 0.982 110 T CA -0.332 61.804 62.100 0.060 0.000 0.978 110 T CB 1.514 70.376 68.868 -0.010 0.000 0.930 110 T HN 0.324 nan 8.240 nan 0.000 0.447 111 V N 3.698 123.680 119.914 0.114 0.000 2.318 111 V HA 0.679 4.799 4.120 0.000 0.000 0.271 111 V C 0.134 176.309 176.094 0.135 0.000 1.030 111 V CA -0.200 62.163 62.300 0.105 0.000 0.844 111 V CB 0.889 32.769 31.823 0.096 0.000 1.015 111 V HN 0.933 nan 8.190 nan 0.000 0.460 112 S N 2.806 118.599 115.700 0.155 0.000 2.537 112 S HA 0.340 4.810 4.470 0.000 0.000 0.271 112 S C 0.721 175.403 174.600 0.136 0.000 1.148 112 S CA 0.113 58.422 58.200 0.182 0.000 0.868 112 S CB 2.137 65.556 63.200 0.364 0.000 1.115 112 S HN 0.864 nan 8.310 nan 0.000 0.461 113 S N 2.234 117.978 115.700 0.073 0.000 2.593 113 S HA 0.428 4.898 4.470 0.000 0.000 0.217 113 S C 0.907 175.510 174.600 0.006 0.000 0.966 113 S CA 0.253 58.474 58.200 0.035 0.000 0.914 113 S CB -0.310 62.895 63.200 0.009 0.000 0.776 113 S HN 1.138 nan 8.310 nan 0.000 0.523 114 A N 2.417 125.221 122.820 -0.028 0.000 2.406 114 A HA 0.445 4.765 4.320 0.000 0.000 0.243 114 A C 0.485 178.062 177.584 -0.010 0.000 1.082 114 A CA -0.585 51.352 52.037 -0.168 0.000 0.786 114 A CB 0.158 18.766 19.000 -0.654 0.000 1.029 114 A HN 0.714 nan 8.150 nan 0.000 0.495 115 K N 0.139 120.519 120.400 -0.033 0.000 2.090 115 K HA 0.524 4.844 4.320 0.000 0.000 0.249 115 K C -0.634 176.080 176.600 0.189 0.000 0.995 115 K CA -0.448 55.881 56.287 0.070 0.000 0.914 115 K CB 0.591 33.110 32.500 0.032 0.000 1.057 115 K HN 0.402 nan 8.250 nan 0.000 0.462 116 T N 1.744 116.422 114.554 0.207 0.000 2.851 116 T HA 0.180 4.530 4.350 0.000 0.000 0.298 116 T C -0.705 174.142 174.700 0.244 0.000 0.977 116 T CA -0.181 62.085 62.100 0.276 0.000 1.126 116 T CB 0.667 69.637 68.868 0.170 0.000 0.916 116 T HN 0.577 nan 8.240 nan 0.000 0.529 117 T N 6.206 120.963 114.554 0.337 0.000 2.890 117 T HA 0.412 4.762 4.350 0.000 0.000 0.295 117 T C -2.596 172.284 174.700 0.299 0.000 0.993 117 T CA -1.265 60.990 62.100 0.258 0.000 0.979 117 T CB 1.729 70.721 68.868 0.206 0.000 0.967 117 T HN 0.346 nan 8.240 nan 0.000 0.441 118 P HA 0.276 nan 4.420 nan 0.000 0.272 118 P C -2.712 174.639 177.300 0.086 0.000 1.223 118 P CA -1.419 61.802 63.100 0.201 0.000 0.784 118 P CB 0.090 31.872 31.700 0.136 0.000 0.923 119 P HA 0.169 nan 4.420 nan 0.000 0.279 119 P C -0.661 176.588 177.300 -0.086 0.000 1.252 119 P CA -0.443 62.648 63.100 -0.016 0.000 0.811 119 P CB 0.745 32.356 31.700 -0.149 0.000 1.035 120 S N 0.617 116.233 115.700 -0.140 0.000 2.474 120 S HA 0.264 4.734 4.470 0.000 0.000 0.320 120 S C 0.077 174.284 174.600 -0.655 0.000 1.067 120 S CA -0.663 57.317 58.200 -0.366 0.000 1.127 120 S CB 0.103 63.105 63.200 -0.330 0.000 0.971 120 S HN 0.421 nan 8.310 nan 0.000 0.472 121 V N 5.247 124.868 119.914 -0.487 0.000 2.432 121 V HA 0.588 4.708 4.120 0.000 0.000 0.271 121 V C -1.540 174.306 176.094 -0.413 0.000 1.046 121 V CA -0.121 61.949 62.300 -0.384 0.000 0.945 121 V CB -0.014 31.684 31.823 -0.207 0.000 0.992 121 V HN 0.660 nan 8.190 nan 0.000 0.471 122 Y N 6.921 127.237 120.300 0.026 0.000 2.409 122 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 122 Y C -2.133 173.796 175.900 0.047 0.000 1.033 122 Y CA -3.038 55.082 58.100 0.033 0.000 1.094 122 Y CB 1.777 40.260 38.460 0.038 0.000 1.210 122 Y HN 0.520 nan 8.280 nan 0.000 0.456 123 P HA 0.218 nan 4.420 nan 0.000 0.280 123 P C -0.995 176.405 177.300 0.166 0.000 1.244 123 P CA -0.069 63.130 63.100 0.164 0.000 0.784 123 P CB 1.319 33.097 31.700 0.130 0.000 0.913 124 L N 2.891 124.222 121.223 0.180 0.000 2.301 124 L HA 0.615 4.955 4.340 0.000 0.000 0.278 124 L C 0.404 177.346 176.870 0.121 0.000 1.022 124 L CA -0.534 54.392 54.840 0.145 0.000 0.854 124 L CB 1.204 43.359 42.059 0.159 0.000 1.226 124 L HN 0.409 nan 8.230 nan 0.000 0.429 125 A N 5.279 128.151 122.820 0.087 0.000 2.380 125 A HA 0.942 5.262 4.320 0.000 0.000 0.315 125 A C -2.576 175.035 177.584 0.045 0.000 1.101 125 A CA -1.470 50.607 52.037 0.066 0.000 0.771 125 A CB 1.245 20.283 19.000 0.063 0.000 1.287 125 A HN 0.398 nan 8.150 nan 0.000 0.436 126 P HA 0.223 nan 4.420 nan 0.000 0.275 126 P C 0.154 177.465 177.300 0.020 0.000 1.227 126 P CA 0.235 63.349 63.100 0.023 0.000 0.781 126 P CB 0.942 32.653 31.700 0.018 0.000 0.906 127 G N 1.432 110.241 108.800 0.015 0.000 2.770 127 G HA2 0.229 4.189 3.960 0.000 0.000 0.307 127 G HA3 0.229 4.189 3.960 0.000 0.000 0.307 127 G C 0.493 175.399 174.900 0.010 0.000 0.863 127 G CA -0.377 44.730 45.100 0.012 0.000 1.595 127 G HN 0.488 nan 8.290 nan 0.000 0.496 128 S N -0.629 115.077 115.700 0.011 0.000 3.477 128 S HA -0.207 4.263 4.470 0.000 0.000 0.357 128 S C 1.106 175.711 174.600 0.007 0.000 1.083 128 S CA 1.144 59.349 58.200 0.009 0.000 1.042 128 S CB -1.247 61.957 63.200 0.007 0.000 0.911 128 S HN 2.012 nan 8.310 nan 0.000 0.490 129 A N -1.776 121.049 122.820 0.008 0.000 2.898 129 A HA 0.689 5.009 4.320 0.000 0.000 0.192 129 A C 0.058 177.647 177.584 0.007 0.000 1.090 129 A CA 0.425 52.466 52.037 0.007 0.000 1.273 129 A CB -0.126 18.877 19.000 0.006 0.000 1.224 129 A HN 1.220 nan 8.150 nan 0.000 0.561 134 T N -1.177 113.378 114.554 0.001 0.000 2.820 134 T HA -0.256 4.094 4.350 0.000 0.000 0.275 134 T C 0.322 175.022 174.700 -0.000 0.000 1.242 134 T CA 1.587 63.687 62.100 0.001 0.000 3.398 134 T CB -0.976 67.892 68.868 0.002 0.000 0.605 134 T HN 0.404 nan 8.240 nan 0.000 0.386 135 N N 1.455 120.154 118.700 -0.001 0.000 1.827 135 N HA 0.230 4.970 4.740 0.000 0.000 0.242 135 N C 1.763 177.271 175.510 -0.003 0.000 1.168 135 N CA 0.802 53.852 53.050 -0.002 0.000 0.976 135 N CB 0.095 38.581 38.487 -0.002 0.000 1.324 135 N HN 0.573 nan 8.380 nan 0.000 0.418 136 S N -1.478 114.219 115.700 -0.005 0.000 2.679 136 S HA 0.377 4.847 4.470 0.000 0.000 0.258 136 S C 0.262 174.855 174.600 -0.012 0.000 1.068 136 S CA -0.277 57.919 58.200 -0.007 0.000 1.115 136 S CB 0.965 64.161 63.200 -0.007 0.000 1.078 136 S HN 0.147 nan 8.310 nan 0.000 0.603 137 M N 2.163 121.755 119.600 -0.012 0.000 2.465 137 M HA 0.648 5.128 4.480 0.000 0.000 0.316 137 M C -1.269 175.021 176.300 -0.018 0.000 1.121 137 M CA -0.657 54.631 55.300 -0.019 0.000 0.934 137 M CB 1.995 34.584 32.600 -0.019 0.000 1.692 137 M HN 0.084 nan 8.290 nan 0.000 0.444 138 V N 2.151 122.049 119.914 -0.027 0.000 2.760 138 V HA 0.687 4.807 4.120 0.000 0.000 0.309 138 V C -0.892 175.177 176.094 -0.041 0.000 1.077 138 V CA -0.110 62.175 62.300 -0.024 0.000 0.910 138 V CB 2.444 34.256 31.823 -0.019 0.000 1.008 138 V HN 0.948 nan 8.190 nan 0.000 0.424 139 T N 7.985 122.521 114.554 -0.030 0.000 2.794 139 T HA 0.671 5.021 4.350 0.000 0.000 0.280 139 T C -0.486 174.191 174.700 -0.038 0.000 0.987 139 T CA -0.222 61.851 62.100 -0.046 0.000 0.993 139 T CB 0.988 69.851 68.868 -0.009 0.000 0.939 139 T HN 0.569 nan 8.240 nan 0.000 0.449 140 L N 1.805 122.974 121.223 -0.089 0.000 2.319 140 L HA 0.904 5.244 4.340 0.000 0.000 0.267 140 L C 0.643 177.507 176.870 -0.009 0.000 1.011 140 L CA -0.992 53.826 54.840 -0.037 0.000 0.818 140 L CB 2.082 44.114 42.059 -0.046 0.000 1.316 140 L HN 0.771 nan 8.230 nan 0.000 0.432 141 G N -0.622 108.275 108.800 0.162 0.000 2.818 141 G HA2 0.608 4.568 3.960 0.000 0.000 0.286 141 G HA3 0.608 4.568 3.960 0.000 0.000 0.286 141 G C -2.052 173.124 174.900 0.459 0.000 1.364 141 G CA -0.459 44.827 45.100 0.308 0.000 0.938 141 G HN 0.648 nan 8.290 nan 0.000 0.490 142 c N 0.332 119.190 118.600 0.430 0.000 2.716 142 c HA 0.647 5.217 4.570 0.000 0.000 0.366 142 c C -1.286 172.923 174.090 0.199 0.000 1.073 142 c CA -0.730 55.757 56.329 0.263 0.000 1.260 142 c CB 0.204 42.774 42.510 0.101 0.000 1.755 142 c HN 0.816 nan 8.230 nan 0.000 0.475 143 L N 6.815 128.140 121.223 0.171 0.000 2.296 143 L HA 0.799 5.139 4.340 0.000 0.000 0.286 143 L C -0.649 176.277 176.870 0.093 0.000 1.023 143 L CA 0.029 54.972 54.840 0.171 0.000 0.812 143 L CB 1.751 43.954 42.059 0.239 0.000 1.223 143 L HN 0.539 nan 8.230 nan 0.000 0.421 144 V N 5.663 125.635 119.914 0.096 0.000 2.293 144 V HA 0.481 4.601 4.120 0.000 0.000 0.275 144 V C 0.007 176.211 176.094 0.183 0.000 1.021 144 V CA -0.691 61.639 62.300 0.050 0.000 0.815 144 V CB 0.799 32.623 31.823 0.002 0.000 1.025 144 V HN 0.763 nan 8.190 nan 0.000 0.448 145 K N 2.896 123.371 120.400 0.124 0.000 2.281 145 K HA 0.663 4.983 4.320 0.000 0.000 0.242 145 K C 0.790 177.484 176.600 0.156 0.000 0.971 145 K CA -0.031 56.360 56.287 0.173 0.000 0.834 145 K CB 1.833 34.460 32.500 0.212 0.000 1.181 145 K HN 0.906 nan 8.250 nan 0.000 0.435 146 G N 2.771 111.629 108.800 0.097 0.000 2.386 146 G HA2 -0.271 3.689 3.960 0.000 0.000 0.295 146 G HA3 -0.271 3.689 3.960 0.000 0.000 0.295 146 G C -0.746 174.220 174.900 0.111 0.000 0.979 146 G CA 1.288 46.424 45.100 0.061 0.000 1.193 146 G HN 0.607 nan 8.290 nan 0.000 0.508 147 Y N -1.786 118.558 120.300 0.073 0.000 2.630 147 Y HA 0.897 5.447 4.550 0.000 0.000 0.337 147 Y C -0.619 175.448 175.900 0.279 0.000 1.051 147 Y CA -3.345 54.785 58.100 0.050 0.000 1.121 147 Y CB 1.558 39.889 38.460 -0.216 0.000 1.299 147 Y HN 0.615 nan 8.280 nan 0.000 0.498 148 F N 2.615 122.777 119.950 0.353 0.000 2.680 148 F HA 0.559 5.086 4.527 0.000 0.000 0.315 148 F C -3.146 172.941 175.800 0.478 0.000 1.099 148 F CA -1.585 56.656 58.000 0.402 0.000 1.033 148 F CB 1.959 41.056 39.000 0.163 0.000 1.285 148 F HN 0.504 nan 8.300 nan 0.000 0.457 149 P HA 0.288 nan 4.420 nan 0.000 0.325 149 P C -1.000 176.322 177.300 0.038 0.000 1.298 149 P CA -0.218 62.484 63.100 -0.663 0.000 0.771 149 P CB 1.317 32.482 31.700 -0.892 0.000 1.389 150 E N 0.114 120.204 120.200 -0.184 0.000 2.392 150 E HA 0.236 4.586 4.350 0.000 0.000 0.259 150 E C -1.768 174.808 176.600 -0.040 0.000 1.108 150 E CA -0.989 55.329 56.400 -0.137 0.000 0.916 150 E CB -0.005 29.493 29.700 -0.338 0.000 0.989 150 E HN 0.433 nan 8.360 nan 0.000 0.432 151 P HA 0.409 nan 4.420 nan 0.000 0.349 151 P C -0.924 176.356 177.300 -0.033 0.000 1.211 151 P CA -0.425 62.651 63.100 -0.041 0.000 0.787 151 P CB 1.235 32.901 31.700 -0.056 0.000 1.483 152 V N -4.745 115.097 119.914 -0.120 0.000 3.147 152 V HA 0.795 4.915 4.120 0.000 0.000 0.306 152 V C -0.914 175.110 176.094 -0.116 0.000 1.209 152 V CA -0.825 61.366 62.300 -0.183 0.000 1.023 152 V CB 1.119 32.679 31.823 -0.438 0.000 1.059 152 V HN 0.769 nan 8.190 nan 0.000 0.435 153 T N -0.526 113.962 114.554 -0.109 0.000 2.879 153 T HA 0.856 5.206 4.350 0.000 0.000 0.290 153 T C -0.578 174.056 174.700 -0.110 0.000 0.993 153 T CA -0.615 61.436 62.100 -0.082 0.000 0.975 153 T CB 1.440 70.271 68.868 -0.062 0.000 0.981 153 T HN 0.869 nan 8.240 nan 0.000 0.439 163 S N -0.416 115.295 115.700 0.019 0.000 3.350 163 S HA -0.218 4.252 4.470 0.000 0.000 0.341 163 S C 1.306 175.915 174.600 0.014 0.000 1.176 163 S CA 1.931 60.132 58.200 0.001 0.000 0.972 163 S CB -1.198 62.002 63.200 0.002 0.000 0.953 163 S HN 1.111 nan 8.310 nan 0.000 0.565 164 G N -1.198 107.625 108.800 0.039 0.000 2.201 164 G HA2 -0.281 3.679 3.960 0.000 0.000 0.212 164 G HA3 -0.281 3.679 3.960 0.000 0.000 0.212 164 G C 0.819 175.751 174.900 0.054 0.000 0.994 164 G CA 0.617 45.745 45.100 0.045 0.000 0.644 164 G HN 0.695 nan 8.290 nan 0.000 0.508 165 S N -0.119 115.616 115.700 0.058 0.000 2.355 165 S HA 0.159 4.629 4.470 0.000 0.000 0.222 165 S C 1.196 175.828 174.600 0.053 0.000 1.031 165 S CA 0.574 58.803 58.200 0.048 0.000 0.993 165 S CB -0.094 63.132 63.200 0.044 0.000 0.859 165 S HN 0.449 nan 8.310 nan 0.000 0.453 166 L N 2.194 123.471 121.223 0.090 0.000 2.407 166 L HA 0.198 4.538 4.340 0.000 0.000 0.282 166 L C 0.592 177.507 176.870 0.075 0.000 1.110 166 L CA -0.327 54.556 54.840 0.071 0.000 0.863 166 L CB 0.882 43.004 42.059 0.104 0.000 1.207 166 L HN 0.195 nan 8.230 nan 0.000 0.454 167 S N -0.210 115.501 115.700 0.019 0.000 2.807 167 S HA 0.037 4.507 4.470 0.000 0.000 0.247 167 S C 0.716 175.289 174.600 -0.045 0.000 1.078 167 S CA -0.133 58.072 58.200 0.009 0.000 0.867 167 S CB 0.485 63.690 63.200 0.008 0.000 0.797 167 S HN 0.710 nan 8.310 nan 0.000 0.515 168 S N 1.394 117.057 115.700 -0.062 0.000 2.585 168 S HA 0.593 5.064 4.470 0.000 0.000 0.273 168 S C 0.800 175.307 174.600 -0.155 0.000 1.339 168 S CA 0.073 58.216 58.200 -0.096 0.000 1.028 168 S CB 0.303 63.461 63.200 -0.070 0.000 0.906 168 S HN 1.153 nan 8.310 nan 0.000 0.528 172 H N 1.815 120.814 119.070 -0.119 0.000 2.646 172 H HA 0.619 5.175 4.556 0.000 0.000 0.328 172 H C -0.383 174.731 175.328 -0.357 0.000 0.998 172 H CA -0.387 55.475 56.048 -0.311 0.000 1.225 172 H CB 1.855 31.347 29.762 -0.449 0.000 1.457 172 H HN 0.569 nan 8.280 nan 0.000 0.505 173 T N 5.094 119.542 114.554 -0.175 0.000 2.770 173 T HA 0.223 4.573 4.350 0.000 0.000 0.297 173 T C -0.360 174.248 174.700 -0.153 0.000 0.997 173 T CA -0.662 61.415 62.100 -0.040 0.000 0.949 173 T CB -0.143 68.763 68.868 0.064 0.000 0.941 173 T HN 0.234 nan 8.240 nan 0.000 0.457 174 F N 3.535 123.561 119.950 0.127 0.000 2.399 174 F HA 0.395 4.922 4.527 0.000 0.000 0.342 174 F C -1.709 174.142 175.800 0.085 0.000 1.106 174 F CA -2.715 55.340 58.000 0.092 0.000 1.196 174 F CB -0.333 38.716 39.000 0.082 0.000 1.163 174 F HN 0.313 nan 8.300 nan 0.000 0.547 175 P HA 0.092 nan 4.420 nan 0.000 0.266 175 P C -0.788 176.616 177.300 0.173 0.000 1.193 175 P CA -0.077 63.117 63.100 0.156 0.000 0.770 175 P CB 0.448 32.224 31.700 0.127 0.000 0.836 176 A N 2.744 125.649 122.820 0.142 0.000 2.371 176 A HA 0.423 4.743 4.320 0.000 0.000 0.257 176 A C -0.273 177.426 177.584 0.191 0.000 1.089 176 A CA -0.222 51.916 52.037 0.169 0.000 0.794 176 A CB 0.239 19.322 19.000 0.138 0.000 1.029 176 A HN 0.373 nan 8.150 nan 0.000 0.488 177 V N 2.745 122.776 119.914 0.195 0.000 2.513 177 V HA 0.362 4.482 4.120 0.000 0.000 0.299 177 V C -0.455 175.737 176.094 0.163 0.000 1.035 177 V CA -0.629 61.772 62.300 0.168 0.000 0.889 177 V CB 1.464 33.343 31.823 0.093 0.000 0.988 177 V HN 0.801 nan 8.190 nan 0.000 0.440 178 L N 4.494 125.777 121.223 0.100 0.000 2.289 178 L HA 0.630 4.971 4.340 0.000 0.000 0.285 178 L C -0.369 176.429 176.870 -0.121 0.000 1.049 178 L CA 0.513 55.258 54.840 -0.158 0.000 0.804 178 L CB 1.055 42.962 42.059 -0.254 0.000 1.195 178 L HN 0.865 nan 8.230 nan 0.000 0.428 179 Q N 3.770 123.474 119.800 -0.160 0.000 2.378 179 Q HA 0.521 4.861 4.340 0.000 0.000 0.262 179 Q C -1.041 174.884 176.000 -0.124 0.000 0.978 179 Q CA -0.273 55.466 55.803 -0.106 0.000 0.918 179 Q CB 1.533 30.236 28.738 -0.059 0.000 1.415 179 Q HN 0.911 nan 8.270 nan 0.000 0.409 184 L N 1.004 122.059 121.223 -0.280 0.000 2.381 184 L HA 0.527 4.867 4.340 0.000 0.000 0.268 184 L C -0.890 175.792 176.870 -0.312 0.000 0.997 184 L CA -0.982 53.731 54.840 -0.211 0.000 0.818 184 L CB 1.540 43.530 42.059 -0.116 0.000 1.310 184 L HN -0.122 nan 8.230 nan 0.000 0.416 185 Y N 0.748 120.856 120.300 -0.320 0.000 2.320 185 Y HA 0.472 5.022 4.550 0.000 0.000 0.324 185 Y C 0.475 175.996 175.900 -0.631 0.000 1.190 185 Y CA -0.254 57.493 58.100 -0.588 0.000 1.215 185 Y CB 1.904 39.728 38.460 -1.060 0.000 1.221 185 Y HN 0.381 nan 8.280 nan 0.000 0.486 186 T N 4.509 119.016 114.554 -0.078 0.000 2.912 186 T HA 0.668 5.018 4.350 0.000 0.000 0.299 186 T C -1.500 173.312 174.700 0.186 0.000 1.052 186 T CA -0.728 61.417 62.100 0.074 0.000 0.996 186 T CB 1.364 70.273 68.868 0.069 0.000 1.070 186 T HN 0.601 nan 8.240 nan 0.000 0.465 187 L N 1.870 123.249 121.223 0.261 0.000 2.540 187 L HA 0.887 5.227 4.340 0.000 0.000 0.256 187 L C -1.207 175.792 176.870 0.215 0.000 1.001 187 L CA -0.509 54.479 54.840 0.247 0.000 0.843 187 L CB 2.115 44.349 42.059 0.292 0.000 1.436 187 L HN 0.831 nan 8.230 nan 0.000 0.410 188 S N 1.142 116.993 115.700 0.252 0.000 2.627 188 S HA 0.847 5.317 4.470 0.000 0.000 0.283 188 S C -1.009 173.864 174.600 0.454 0.000 1.127 188 S CA -0.583 57.783 58.200 0.278 0.000 0.863 188 S CB 1.814 65.117 63.200 0.172 0.000 1.121 188 S HN 0.821 nan 8.310 nan 0.000 0.479 189 S N 0.545 116.523 115.700 0.465 0.000 2.546 189 S HA 0.760 5.230 4.470 0.000 0.000 0.272 189 S C -1.054 173.926 174.600 0.633 0.000 1.140 189 S CA -0.308 58.232 58.200 0.567 0.000 0.920 189 S CB 1.225 64.728 63.200 0.506 0.000 1.083 189 S HN 1.572 nan 8.310 nan 0.000 0.476 190 S N 2.373 118.353 115.700 0.467 0.000 2.568 190 S HA 0.881 5.351 4.470 0.000 0.000 0.293 190 S C -1.036 173.417 174.600 -0.245 0.000 1.089 190 S CA -0.781 57.517 58.200 0.164 0.000 0.945 190 S CB 1.621 64.970 63.200 0.248 0.000 1.077 190 S HN 1.239 nan 8.310 nan 0.000 0.485 191 V N 1.453 121.006 119.914 -0.603 0.000 2.733 191 V HA 0.669 4.789 4.120 0.000 0.000 0.306 191 V C -1.075 174.768 176.094 -0.418 0.000 1.084 191 V CA -0.129 61.731 62.300 -0.733 0.000 0.905 191 V CB 2.134 33.094 31.823 -1.438 0.000 1.010 191 V HN 1.123 nan 8.190 nan 0.000 0.424 192 T N 6.570 120.958 114.554 -0.277 0.000 2.758 192 T HA 0.663 5.014 4.350 0.000 0.000 0.285 192 T C -0.355 174.255 174.700 -0.151 0.000 0.981 192 T CA -0.180 61.821 62.100 -0.164 0.000 0.965 192 T CB 1.175 69.986 68.868 -0.096 0.000 0.927 192 T HN 1.111 nan 8.240 nan 0.000 0.448 193 V N 1.943 121.786 119.914 -0.119 0.000 3.074 193 V HA 0.815 4.935 4.120 0.000 0.000 0.314 193 V C -3.069 172.992 176.094 -0.054 0.000 1.117 193 V CA -3.403 58.845 62.300 -0.087 0.000 1.014 193 V CB 1.689 33.461 31.823 -0.086 0.000 1.057 193 V HN 0.446 nan 8.190 nan 0.000 0.438 194 P HA 0.251 nan 4.420 nan 0.000 0.269 194 P C 0.672 177.959 177.300 -0.020 0.000 1.215 194 P CA 0.235 63.319 63.100 -0.026 0.000 0.780 194 P CB 0.717 32.405 31.700 -0.020 0.000 0.898 195 S N -0.306 115.386 115.700 -0.015 0.000 2.447 195 S HA -0.068 4.403 4.470 0.000 0.000 0.233 195 S C 1.041 175.637 174.600 -0.006 0.000 1.006 195 S CA 0.857 59.051 58.200 -0.010 0.000 0.957 195 S CB -0.582 62.614 63.200 -0.006 0.000 0.773 195 S HN 0.683 nan 8.310 nan 0.000 0.507 203 S N 0.935 116.643 115.700 0.014 0.000 2.351 203 S HA -0.086 4.384 4.470 0.000 0.000 0.220 203 S C 0.895 175.505 174.600 0.016 0.000 1.035 203 S CA 1.290 59.498 58.200 0.013 0.000 1.031 203 S CB 0.007 63.212 63.200 0.009 0.000 0.928 203 S HN 0.495 nan 8.310 nan 0.000 0.433 204 E N 0.493 120.704 120.200 0.017 0.000 2.254 204 E HA 0.383 4.733 4.350 0.000 0.000 0.261 204 E C -0.076 176.542 176.600 0.030 0.000 1.051 204 E CA -0.445 55.968 56.400 0.022 0.000 0.902 204 E CB 0.854 30.565 29.700 0.019 0.000 1.168 204 E HN 0.343 nan 8.360 nan 0.000 0.423 205 T N -1.907 112.670 114.554 0.037 0.000 2.875 205 T HA 0.501 4.851 4.350 0.000 0.000 0.284 205 T C -0.360 174.384 174.700 0.073 0.000 0.995 205 T CA -0.783 61.348 62.100 0.051 0.000 1.060 205 T CB 0.839 69.735 68.868 0.046 0.000 0.967 205 T HN 0.116 nan 8.240 nan 0.000 0.476 206 V N 3.269 123.243 119.914 0.102 0.000 2.540 206 V HA 0.667 4.787 4.120 0.000 0.000 0.302 206 V C -0.066 176.153 176.094 0.209 0.000 1.035 206 V CA -0.652 61.749 62.300 0.170 0.000 0.873 206 V CB 2.004 33.928 31.823 0.168 0.000 0.992 206 V HN 1.206 nan 8.190 nan 0.000 0.428 207 T N 2.820 117.508 114.554 0.224 0.000 2.916 207 T HA 0.402 4.752 4.350 0.000 0.000 0.298 207 T C -0.453 174.217 174.700 -0.048 0.000 1.031 207 T CA -0.529 61.631 62.100 0.100 0.000 0.993 207 T CB 1.375 70.262 68.868 0.032 0.000 1.045 207 T HN 0.908 nan 8.240 nan 0.000 0.454 208 c N 2.236 120.638 118.600 -0.330 0.000 2.295 208 c HA 0.710 5.280 4.570 0.000 0.000 0.331 208 c C 0.036 173.864 174.090 -0.436 0.000 1.280 208 c CA -1.343 54.507 56.329 -0.798 0.000 1.746 208 c CB -1.134 40.639 42.510 -1.227 0.000 2.328 208 c HN 0.868 nan 8.230 nan 0.000 0.521 209 N N 1.767 120.231 118.700 -0.393 0.000 2.527 209 N HA 0.517 5.257 4.740 0.000 0.000 0.236 209 N C -0.755 174.612 175.510 -0.238 0.000 0.999 209 N CA -0.324 52.584 53.050 -0.237 0.000 0.935 209 N CB 1.334 39.725 38.487 -0.161 0.000 1.132 209 N HN 0.641 nan 8.380 nan 0.000 0.511 210 V N 1.078 120.867 119.914 -0.207 0.000 2.435 210 V HA 0.830 4.950 4.120 0.000 0.000 0.290 210 V C 0.019 176.030 176.094 -0.139 0.000 1.030 210 V CA -0.837 61.350 62.300 -0.189 0.000 0.881 210 V CB 1.184 32.887 31.823 -0.201 0.000 0.983 210 V HN 0.705 nan 8.190 nan 0.000 0.445 211 A N 3.197 125.943 122.820 -0.123 0.000 2.393 211 A HA 0.705 5.026 4.320 0.000 0.000 0.306 211 A C -0.929 176.627 177.584 -0.046 0.000 1.050 211 A CA -0.553 51.437 52.037 -0.078 0.000 0.724 211 A CB 1.165 20.122 19.000 -0.072 0.000 1.248 211 A HN 0.990 nan 8.150 nan 0.000 0.424 212 H N 3.840 122.818 119.070 -0.154 0.000 2.708 212 H HA 0.318 4.874 4.556 0.000 0.000 0.320 212 H C -2.290 172.974 175.328 -0.106 0.000 0.991 212 H CA -2.119 53.828 56.048 -0.169 0.000 1.243 212 H CB 2.130 31.785 29.762 -0.178 0.000 1.446 212 H HN 0.367 nan 8.280 nan 0.000 0.502 213 P HA -0.172 nan 4.420 nan 0.000 0.211 213 P C 1.387 178.473 177.300 -0.357 0.000 1.179 213 P CA 2.175 65.130 63.100 -0.241 0.000 0.910 213 P CB 0.073 31.674 31.700 -0.165 0.000 0.785 214 A N -0.217 122.272 122.820 -0.552 0.000 2.042 214 A HA -0.243 4.077 4.320 0.000 0.000 0.222 214 A C 2.151 179.542 177.584 -0.321 0.000 1.167 214 A CA 2.690 54.472 52.037 -0.424 0.000 0.649 214 A CB -1.529 17.240 19.000 -0.386 0.000 0.809 214 A HN 0.403 nan 8.150 nan 0.000 0.457 215 S N -3.348 112.107 115.700 -0.408 0.000 2.523 215 S HA 0.290 4.760 4.470 0.000 0.000 0.217 215 S C 0.659 175.209 174.600 -0.084 0.000 0.996 215 S CA 0.822 58.950 58.200 -0.120 0.000 0.921 215 S CB -0.019 63.217 63.200 0.060 0.000 0.829 215 S HN 0.888 nan 8.310 nan 0.000 0.495 216 S N 0.889 116.513 115.700 -0.127 0.000 3.635 216 S HA -0.133 4.337 4.470 0.000 0.000 0.328 216 S C 0.179 174.752 174.600 -0.045 0.000 1.135 216 S CA 0.912 59.065 58.200 -0.079 0.000 0.942 216 S CB -2.416 60.748 63.200 -0.060 0.000 0.930 216 S HN 0.741 nan 8.310 nan 0.000 0.512 217 T N 1.481 116.018 114.554 -0.028 0.000 2.909 217 T HA 0.588 4.938 4.350 0.000 0.000 0.286 217 T C 0.005 174.692 174.700 -0.021 0.000 1.002 217 T CA -0.252 61.846 62.100 -0.003 0.000 1.074 217 T CB 1.178 70.075 68.868 0.047 0.000 0.984 217 T HN 0.280 nan 8.240 nan 0.000 0.495 218 K N 2.403 122.783 120.400 -0.033 0.000 2.619 218 K HA 0.565 4.885 4.320 0.000 0.000 0.251 218 K C -1.887 174.679 176.600 -0.057 0.000 0.987 218 K CA -0.470 55.787 56.287 -0.050 0.000 0.844 218 K CB 0.969 33.441 32.500 -0.046 0.000 1.237 218 K HN 0.354 nan 8.250 nan 0.000 0.447 219 V N 3.164 123.031 119.914 -0.078 0.000 2.769 219 V HA 0.580 4.700 4.120 0.000 0.000 0.312 219 V C -1.038 174.997 176.094 -0.098 0.000 1.061 219 V CA -0.767 61.484 62.300 -0.083 0.000 0.931 219 V CB 2.229 33.993 31.823 -0.099 0.000 1.010 219 V HN 0.787 nan 8.190 nan 0.000 0.433 220 D N 3.056 123.407 120.400 -0.081 0.000 2.375 220 D HA 0.281 4.921 4.640 0.000 0.000 0.259 220 D C -0.679 175.583 176.300 -0.063 0.000 1.235 220 D CA -0.565 53.384 54.000 -0.084 0.000 0.924 220 D CB 1.635 42.399 40.800 -0.060 0.000 1.143 220 D HN 0.231 nan 8.370 nan 0.000 0.529 221 K N 1.558 121.912 120.400 -0.077 0.000 2.211 221 K HA 0.225 4.545 4.320 0.000 0.000 0.275 221 K C 0.187 176.786 176.600 -0.001 0.000 1.024 221 K CA -0.473 55.795 56.287 -0.032 0.000 0.887 221 K CB 2.346 34.830 32.500 -0.026 0.000 1.084 221 K HN 0.244 nan 8.250 nan 0.000 0.463 222 K N 4.938 125.355 120.400 0.029 0.000 2.258 222 K HA 0.185 4.505 4.320 0.000 0.000 0.284 222 K C 0.203 176.853 176.600 0.083 0.000 1.051 222 K CA -0.551 55.770 56.287 0.057 0.000 0.923 222 K CB 0.569 33.096 32.500 0.045 0.000 1.046 222 K HN 0.318 nan 8.250 nan 0.000 0.474 227 P HA 0.276 nan 4.420 nan 0.000 0.269 227 P C -0.555 176.762 177.300 0.029 0.000 1.209 227 P CA -0.295 62.824 63.100 0.032 0.000 0.776 227 P CB 0.692 32.408 31.700 0.026 0.000 0.876 228 R N 1.598 122.114 120.500 0.026 0.000 2.491 228 R HA 0.141 4.481 4.340 0.000 0.000 0.283 228 R C 0.657 176.967 176.300 0.018 0.000 1.072 228 R CA -0.065 56.048 56.100 0.022 0.000 1.048 228 R CB 0.067 30.379 30.300 0.019 0.000 0.983 228 R HN 0.595 nan 8.270 nan 0.000 0.450 229 D N 0.000 120.410 120.400 0.016 0.000 6.856 229 D HA 0.000 4.640 4.640 0.000 0.000 0.175 229 D CA 0.000 54.008 54.000 0.013 0.000 0.868 229 D CB 0.000 40.808 40.800 0.014 0.000 0.688 229 D HN 0.000 nan 8.370 nan 0.000 0.683