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 1dbj_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYAFT NYGVNWVKEA PGKELKWMGW DATA SEQUENCE IIYTGEPTYV DDFKGRFAFS LETSASTAYL ELKNEDTATY FcTRGDYVNF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.025 176.000 0.041 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 I N 3.138 123.740 120.570 0.052 0.000 2.576 2 I HA 0.132 4.301 4.170 -0.000 0.000 0.288 2 I C 0.523 176.679 176.117 0.064 0.000 1.126 2 I CA 0.587 61.940 61.300 0.090 0.000 1.362 2 I CB -0.222 37.821 38.000 0.071 0.000 1.419 2 I HN 0.513 nan 8.210 nan 0.000 0.533 3 Q N 6.219 126.067 119.800 0.081 0.000 2.544 3 Q HA 0.781 5.121 4.340 -0.000 0.000 0.291 3 Q C -1.626 174.416 176.000 0.070 0.000 1.068 3 Q CA -1.087 54.749 55.803 0.055 0.000 0.785 3 Q CB 2.299 31.057 28.738 0.035 0.000 1.481 3 Q HN 0.400 nan 8.270 nan 0.000 0.430 4 L N 1.744 122.991 121.223 0.040 0.000 2.325 4 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 4 L C -0.802 176.065 176.870 -0.004 0.000 1.004 4 L CA -1.200 53.651 54.840 0.017 0.000 0.823 4 L CB 1.998 44.045 42.059 -0.020 0.000 1.236 4 L HN 0.570 nan 8.230 nan 0.000 0.415 5 V N 4.303 124.202 119.914 -0.025 0.000 2.409 5 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 5 V C -0.450 175.625 176.094 -0.031 0.000 1.020 5 V CA -0.198 62.091 62.300 -0.018 0.000 0.848 5 V CB 1.784 33.597 31.823 -0.018 0.000 0.990 5 V HN 0.840 nan 8.190 nan 0.000 0.430 6 Q N 3.802 123.594 119.800 -0.014 0.000 2.204 6 Q HA 0.541 4.881 4.340 -0.000 0.000 0.254 6 Q C 0.369 176.376 176.000 0.012 0.000 0.981 6 Q CA -0.738 55.064 55.803 -0.003 0.000 0.897 6 Q CB 1.970 30.709 28.738 0.002 0.000 1.273 6 Q HN 0.888 nan 8.270 nan 0.000 0.464 7 S N -0.281 115.439 115.700 0.033 0.000 2.647 7 S HA 0.258 4.728 4.470 -0.000 0.000 0.251 7 S C 0.352 174.970 174.600 0.030 0.000 1.320 7 S CA -0.319 57.903 58.200 0.037 0.000 0.968 7 S CB -0.003 63.233 63.200 0.060 0.000 1.005 7 S HN 0.725 nan 8.310 nan 0.000 0.576 8 G N -0.176 108.642 108.800 0.030 0.000 2.705 8 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 8 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 8 G C -3.078 171.839 174.900 0.028 0.000 1.315 8 G CA -1.638 43.475 45.100 0.021 0.000 1.045 8 G HN 0.390 nan 8.290 nan 0.000 0.517 9 P HA 0.237 nan 4.420 nan 0.000 0.271 9 P C -0.699 176.625 177.300 0.039 0.000 1.218 9 P CA 0.082 63.198 63.100 0.026 0.000 0.780 9 P CB 0.897 32.603 31.700 0.009 0.000 0.901 10 E N 1.695 121.930 120.200 0.058 0.000 2.222 10 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 10 E C -1.171 175.474 176.600 0.076 0.000 0.884 10 E CA -0.824 55.614 56.400 0.064 0.000 0.764 10 E CB 2.253 31.995 29.700 0.071 0.000 1.169 10 E HN 0.198 nan 8.360 nan 0.000 0.413 11 L N 3.323 124.593 121.223 0.078 0.000 2.316 11 L HA 0.430 4.770 4.340 -0.000 0.000 0.280 11 L C -1.193 175.743 176.870 0.110 0.000 1.006 11 L CA -0.366 54.541 54.840 0.111 0.000 0.836 11 L CB 0.630 42.756 42.059 0.111 0.000 1.221 11 L HN 0.187 nan 8.230 nan 0.000 0.418 12 K N 4.519 124.987 120.400 0.113 0.000 2.371 12 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 12 K C -0.828 175.820 176.600 0.080 0.000 0.934 12 K CA -0.795 55.541 56.287 0.080 0.000 0.798 12 K CB 2.234 34.770 32.500 0.059 0.000 1.204 12 K HN 0.524 nan 8.250 nan 0.000 0.427 13 K N 1.272 121.702 120.400 0.051 0.000 2.098 13 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 13 K C -2.546 174.067 176.600 0.020 0.000 0.999 13 K CA -2.084 54.222 56.287 0.031 0.000 0.924 13 K CB -0.295 32.209 32.500 0.006 0.000 1.028 13 K HN 0.189 nan 8.250 nan 0.000 0.466 14 P HA -0.223 nan 4.420 nan 0.000 0.267 14 P C 0.832 178.126 177.300 -0.010 0.000 1.145 14 P CA 2.332 65.434 63.100 0.003 0.000 0.753 14 P CB 0.019 31.718 31.700 -0.002 0.000 0.748 15 G N 1.346 110.134 108.800 -0.020 0.000 2.245 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 15 G C 0.420 175.299 174.900 -0.036 0.000 0.985 15 G CA 0.234 45.315 45.100 -0.032 0.000 0.625 15 G HN 0.572 nan 8.290 nan 0.000 0.536 16 E N -0.153 120.030 120.200 -0.027 0.000 3.196 16 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 16 E C -0.098 176.473 176.600 -0.048 0.000 1.430 16 E CA 0.244 56.627 56.400 -0.029 0.000 1.176 16 E CB 0.435 30.129 29.700 -0.010 0.000 1.228 16 E HN 0.147 nan 8.360 nan 0.000 0.730 17 T N 0.187 114.712 114.554 -0.048 0.000 2.906 17 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 17 T C -1.390 173.279 174.700 -0.052 0.000 1.061 17 T CA -0.559 61.499 62.100 -0.070 0.000 1.000 17 T CB 1.903 70.724 68.868 -0.077 0.000 1.103 17 T HN 0.198 nan 8.240 nan 0.000 0.486 18 V N 2.390 122.265 119.914 -0.064 0.000 3.007 18 V HA 0.825 4.944 4.120 -0.000 0.000 0.311 18 V C -1.616 174.447 176.094 -0.052 0.000 1.120 18 V CA -0.723 61.555 62.300 -0.037 0.000 0.980 18 V CB 2.057 33.870 31.823 -0.017 0.000 1.033 18 V HN 0.792 nan 8.190 nan 0.000 0.429 19 K N 6.002 126.396 120.400 -0.011 0.000 2.541 19 K HA 0.576 4.896 4.320 -0.000 0.000 0.250 19 K C -1.690 174.966 176.600 0.092 0.000 0.950 19 K CA -0.601 55.698 56.287 0.020 0.000 0.805 19 K CB 1.644 34.156 32.500 0.020 0.000 1.166 19 K HN 0.732 nan 8.250 nan 0.000 0.430 20 I N 3.205 123.832 120.570 0.095 0.000 2.377 20 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 20 I C 0.005 176.247 176.117 0.209 0.000 0.987 20 I CA -0.698 60.689 61.300 0.145 0.000 1.185 20 I CB 1.986 40.063 38.000 0.129 0.000 1.341 20 I HN 0.554 nan 8.210 nan 0.000 0.455 21 S N 4.382 120.153 115.700 0.119 0.000 2.654 21 S HA 0.408 4.878 4.470 -0.000 0.000 0.283 21 S C -0.539 174.028 174.600 -0.055 0.000 1.180 21 S CA -0.698 57.428 58.200 -0.122 0.000 1.021 21 S CB 1.980 65.106 63.200 -0.123 0.000 1.018 21 S HN 0.758 nan 8.310 nan 0.000 0.532 22 c N 2.859 121.366 118.600 -0.155 0.000 2.654 22 c HA 0.490 5.060 4.570 -0.000 0.000 0.315 22 c C -0.928 173.068 174.090 -0.156 0.000 1.054 22 c CA -0.956 55.307 56.329 -0.110 0.000 1.419 22 c CB -1.231 41.200 42.510 -0.131 0.000 1.889 22 c HN 0.926 nan 8.230 nan 0.000 0.447 23 K N 4.084 124.395 120.400 -0.148 0.000 2.349 23 K HA 0.562 4.882 4.320 -0.000 0.000 0.289 23 K C 0.237 176.736 176.600 -0.169 0.000 1.064 23 K CA 0.308 56.483 56.287 -0.188 0.000 0.947 23 K CB 0.855 33.269 32.500 -0.143 0.000 1.007 23 K HN 0.746 nan 8.250 nan 0.000 0.478 24 A N 2.323 124.974 122.820 -0.281 0.000 2.309 24 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 24 A C -0.231 177.202 177.584 -0.251 0.000 1.165 24 A CA -0.499 51.427 52.037 -0.186 0.000 0.821 24 A CB 0.587 19.416 19.000 -0.286 0.000 1.102 24 A HN 0.671 nan 8.150 nan 0.000 0.500 25 S N 1.322 116.960 115.700 -0.103 0.000 2.541 25 S HA 0.682 5.152 4.470 -0.000 0.000 0.280 25 S C 0.456 175.057 174.600 0.000 0.000 1.112 25 S CA 0.508 58.649 58.200 -0.097 0.000 0.925 25 S CB 1.354 64.524 63.200 -0.050 0.000 1.067 25 S HN 2.622 nan 8.310 nan 0.000 0.479 26 G N 1.240 110.036 108.800 -0.007 0.000 2.213 26 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 26 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 26 G C -0.295 174.708 174.900 0.172 0.000 0.992 26 G CA 0.528 45.680 45.100 0.086 0.000 0.632 26 G HN 2.054 nan 8.290 nan 0.000 0.511 27 Y N -1.646 118.693 120.300 0.065 0.000 2.588 27 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 27 Y C -0.050 175.956 175.900 0.177 0.000 1.065 27 Y CA -1.480 56.693 58.100 0.122 0.000 1.038 27 Y CB 0.962 39.481 38.460 0.099 0.000 1.297 27 Y HN 0.942 nan 8.280 nan 0.000 0.467 28 A N 2.933 125.923 122.820 0.282 0.000 2.489 28 A HA 0.161 4.481 4.320 -0.000 0.000 0.289 28 A C 0.439 178.177 177.584 0.257 0.000 1.216 28 A CA -0.232 51.927 52.037 0.204 0.000 0.883 28 A CB -1.180 17.956 19.000 0.227 0.000 1.110 28 A HN 0.867 nan 8.150 nan 0.000 0.523 29 F N 3.088 122.941 119.950 -0.162 0.000 2.250 29 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 29 F C 2.227 178.044 175.800 0.028 0.000 1.077 29 F CA 2.536 60.448 58.000 -0.148 0.000 1.348 29 F CB -0.241 38.620 39.000 -0.232 0.000 1.040 29 F HN 0.555 nan 8.300 nan 0.000 0.509 30 T N -2.054 112.437 114.554 -0.105 0.000 3.023 30 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 30 T C 1.573 175.995 174.700 -0.464 0.000 1.093 30 T CA 1.078 62.919 62.100 -0.431 0.000 1.129 30 T CB -0.610 68.005 68.868 -0.421 0.000 0.899 30 T HN 0.367 nan 8.240 nan 0.000 0.491 31 N N 0.164 118.813 118.700 -0.085 0.000 2.575 31 N HA 0.103 4.843 4.740 -0.000 0.000 0.192 31 N C -0.622 174.801 175.510 -0.144 0.000 1.200 31 N CA 0.281 53.288 53.050 -0.073 0.000 0.897 31 N CB 0.144 38.582 38.487 -0.082 0.000 0.990 31 N HN 0.401 nan 8.380 nan 0.000 0.449 32 Y N -1.282 119.140 120.300 0.203 0.000 2.965 32 Y HA 0.546 5.096 4.550 -0.000 0.000 0.310 32 Y C 0.578 176.488 175.900 0.017 0.000 1.480 32 Y CA -1.073 57.087 58.100 0.101 0.000 1.094 32 Y CB 0.671 39.136 38.460 0.009 0.000 1.377 32 Y HN -0.270 nan 8.280 nan 0.000 0.514 33 G N -0.018 108.858 108.800 0.127 0.000 2.473 33 G HA2 0.567 4.527 3.960 -0.000 0.000 0.321 33 G HA3 0.567 4.527 3.960 -0.000 0.000 0.321 33 G C -1.951 173.040 174.900 0.152 0.000 1.200 33 G CA -0.672 44.598 45.100 0.284 0.000 0.963 33 G HN 0.316 nan 8.290 nan 0.000 0.483 34 V N 2.222 122.196 119.914 0.100 0.000 2.398 34 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 34 V C -0.437 175.643 176.094 -0.023 0.000 1.026 34 V CA -1.025 61.247 62.300 -0.047 0.000 0.868 34 V CB 1.211 33.002 31.823 -0.054 0.000 0.982 34 V HN 0.669 nan 8.190 nan 0.000 0.443 35 N N 3.026 121.578 118.700 -0.247 0.000 2.417 35 N HA 0.442 5.182 4.740 -0.000 0.000 0.300 35 N C -1.348 173.809 175.510 -0.588 0.000 1.102 35 N CA -0.466 52.417 53.050 -0.277 0.000 0.886 35 N CB 2.272 40.491 38.487 -0.447 0.000 1.203 35 N HN 0.576 nan 8.380 nan 0.000 0.496 36 W N 0.820 121.802 121.300 -0.529 0.000 2.475 36 W HA 0.454 5.114 4.660 0.000 0.000 0.317 36 W C -0.518 175.810 176.519 -0.318 0.000 1.046 36 W CA -0.539 56.532 57.345 -0.456 0.000 1.215 36 W CB 1.258 30.315 29.460 -0.672 0.000 1.335 36 W HN 0.016 nan 8.180 nan 0.000 0.471 37 V N 4.091 124.017 119.914 0.020 0.000 2.448 37 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 37 V C -0.134 176.135 176.094 0.291 0.000 1.025 37 V CA -1.570 60.822 62.300 0.154 0.000 0.859 37 V CB 1.480 33.423 31.823 0.200 0.000 0.988 37 V HN 0.370 nan 8.190 nan 0.000 0.431 38 K N 3.941 124.450 120.400 0.182 0.000 2.248 38 K HA 0.372 4.692 4.320 -0.000 0.000 0.281 38 K C -0.249 176.414 176.600 0.105 0.000 1.054 38 K CA -0.343 55.977 56.287 0.054 0.000 0.903 38 K CB 0.895 33.374 32.500 -0.035 0.000 1.077 38 K HN 0.834 nan 8.250 nan 0.000 0.474 39 E N 3.793 124.047 120.200 0.091 0.000 2.073 39 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 39 E C -1.358 175.262 176.600 0.032 0.000 0.917 39 E CA -0.647 55.839 56.400 0.143 0.000 0.757 39 E CB 1.234 31.113 29.700 0.297 0.000 1.111 39 E HN 0.677 nan 8.360 nan 0.000 0.410 40 A N 5.435 128.286 122.820 0.052 0.000 2.295 40 A HA 0.513 4.833 4.320 -0.000 0.000 0.318 40 A C -2.274 175.342 177.584 0.054 0.000 1.134 40 A CA -1.669 50.392 52.037 0.040 0.000 0.827 40 A CB 0.418 19.466 19.000 0.080 0.000 1.136 40 A HN 0.604 nan 8.150 nan 0.000 0.493 41 P HA 0.036 nan 4.420 nan 0.000 0.257 41 P C 0.788 178.121 177.300 0.056 0.000 1.189 41 P CA 1.577 64.710 63.100 0.055 0.000 0.780 41 P CB -0.013 31.723 31.700 0.058 0.000 0.772 42 G N 2.586 111.418 108.800 0.054 0.000 2.379 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.297 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.297 42 G C -0.026 174.906 174.900 0.053 0.000 1.004 42 G CA 0.541 45.672 45.100 0.050 0.000 0.921 42 G HN 0.549 nan 8.290 nan 0.000 0.511 43 K N -0.643 119.795 120.400 0.062 0.000 2.349 43 K HA 0.624 4.944 4.320 -0.000 0.000 0.243 43 K C 0.284 176.932 176.600 0.079 0.000 1.058 43 K CA -0.951 55.379 56.287 0.071 0.000 0.871 43 K CB 0.862 33.412 32.500 0.084 0.000 1.337 43 K HN 0.076 nan 8.250 nan 0.000 0.469 44 E N 0.679 120.934 120.200 0.091 0.000 2.392 44 E HA 0.032 4.382 4.350 -0.000 0.000 0.259 44 E C -0.344 176.332 176.600 0.127 0.000 1.108 44 E CA -0.472 55.988 56.400 0.100 0.000 0.916 44 E CB 0.416 30.181 29.700 0.108 0.000 0.989 44 E HN 0.265 nan 8.360 nan 0.000 0.432 45 L N 2.529 123.827 121.223 0.125 0.000 2.565 45 L HA -0.003 4.337 4.340 -0.000 0.000 0.275 45 L C 0.422 177.424 176.870 0.219 0.000 1.137 45 L CA 0.928 55.866 54.840 0.163 0.000 0.915 45 L CB -0.255 41.885 42.059 0.134 0.000 1.232 45 L HN 0.238 nan 8.230 nan 0.000 0.473 46 K N 4.167 124.716 120.400 0.249 0.000 2.213 46 K HA 0.132 4.452 4.320 -0.000 0.000 0.270 46 K C -1.169 175.647 176.600 0.361 0.000 1.002 46 K CA -0.779 55.697 56.287 0.316 0.000 0.868 46 K CB 0.714 33.431 32.500 0.360 0.000 1.093 46 K HN 0.571 nan 8.250 nan 0.000 0.454 47 W N 6.414 127.847 121.300 0.222 0.000 2.419 47 W HA 0.071 4.731 4.660 -0.000 0.000 0.312 47 W C 0.508 177.167 176.519 0.234 0.000 1.323 47 W CA -0.009 57.451 57.345 0.192 0.000 1.293 47 W CB 0.440 30.025 29.460 0.209 0.000 1.324 47 W HN 0.733 nan 8.180 nan 0.000 0.512 48 M N 4.402 123.858 119.600 -0.239 0.000 2.248 48 M HA 0.202 4.682 4.480 -0.000 0.000 0.265 48 M C 1.294 177.464 176.300 -0.218 0.000 1.079 48 M CA 1.739 56.890 55.300 -0.248 0.000 1.150 48 M CB -0.189 32.213 32.600 -0.330 0.000 1.366 48 M HN 0.623 nan 8.290 nan 0.000 0.433 49 G N -1.395 106.989 108.800 -0.693 0.000 2.399 49 G HA2 0.272 4.232 3.960 -0.000 0.000 0.256 49 G HA3 0.272 4.232 3.960 -0.000 0.000 0.256 49 G C -2.709 172.006 174.900 -0.308 0.000 1.236 49 G CA -0.603 44.133 45.100 -0.607 0.000 0.914 49 G HN 0.295 nan 8.290 nan 0.000 0.482 50 W N -0.323 120.999 121.300 0.037 0.000 3.153 50 W HA 0.782 5.442 4.660 -0.000 0.000 0.316 50 W C -1.740 174.861 176.519 0.137 0.000 1.255 50 W CA -1.003 56.397 57.345 0.091 0.000 1.192 50 W CB 0.484 30.102 29.460 0.263 0.000 1.400 50 W HN 0.677 nan 8.180 nan 0.000 0.568 51 I N 2.762 123.150 120.570 -0.303 0.000 3.722 51 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 51 I C 0.200 175.938 176.117 -0.631 0.000 1.140 51 I CA -0.957 60.093 61.300 -0.417 0.000 1.178 51 I CB 1.609 39.570 38.000 -0.066 0.000 1.359 51 I HN 0.348 nan 8.210 nan 0.000 0.456 52 I N -0.811 119.668 120.570 -0.152 0.000 4.983 52 I HA 0.058 4.227 4.170 -0.000 0.000 0.346 52 I C 1.413 177.423 176.117 -0.179 0.000 1.261 52 I CA 0.370 61.524 61.300 -0.245 0.000 1.406 52 I CB -0.592 37.116 38.000 -0.486 0.000 1.529 52 I HN 0.461 nan 8.210 nan 0.000 0.524 53 Y N 2.623 122.919 120.300 -0.005 0.000 2.109 53 Y HA -0.180 4.370 4.550 -0.000 0.000 0.281 53 Y C 3.019 178.909 175.900 -0.017 0.000 1.113 53 Y CA 2.581 60.674 58.100 -0.012 0.000 1.098 53 Y CB -1.086 37.360 38.460 -0.024 0.000 0.996 53 Y HN 0.214 nan 8.280 nan 0.000 0.485 54 T N -3.414 111.233 114.554 0.155 0.000 2.674 54 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 54 T C 1.931 176.643 174.700 0.020 0.000 1.039 54 T CA 1.669 63.807 62.100 0.063 0.000 1.150 54 T CB -0.942 67.942 68.868 0.027 0.000 0.864 54 T HN 0.620 nan 8.240 nan 0.000 0.427 55 G N 0.569 109.355 108.800 -0.024 0.000 2.201 55 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 55 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 55 G C -0.190 174.674 174.900 -0.061 0.000 0.994 55 G CA -0.136 44.947 45.100 -0.028 0.000 0.644 55 G HN 0.576 nan 8.290 nan 0.000 0.508 56 E N 1.668 121.809 120.200 -0.099 0.000 2.259 56 E HA 0.464 4.814 4.350 -0.000 0.000 0.281 56 E C -2.071 174.380 176.600 -0.249 0.000 1.027 56 E CA -1.522 54.806 56.400 -0.122 0.000 0.838 56 E CB 1.675 31.324 29.700 -0.086 0.000 1.066 56 E HN 0.252 nan 8.360 nan 0.000 0.401 57 P HA 0.285 nan 4.420 nan 0.000 0.289 57 P C -0.618 176.393 177.300 -0.481 0.000 1.299 57 P CA -0.396 62.440 63.100 -0.441 0.000 0.766 57 P CB 0.701 32.033 31.700 -0.613 0.000 1.226 58 T N -0.686 113.559 114.554 -0.514 0.000 2.933 58 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 58 T C -1.420 173.027 174.700 -0.421 0.000 1.092 58 T CA -0.187 61.780 62.100 -0.223 0.000 1.008 58 T CB 0.602 69.649 68.868 0.300 0.000 1.102 58 T HN 0.116 nan 8.240 nan 0.000 0.469 59 Y N 0.359 120.675 120.300 0.027 0.000 2.442 59 Y HA 0.544 5.095 4.550 0.000 0.000 0.344 59 Y C 0.105 176.054 175.900 0.082 0.000 0.976 59 Y CA -1.111 56.953 58.100 -0.060 0.000 1.040 59 Y CB 1.285 39.652 38.460 -0.155 0.000 1.228 59 Y HN 0.354 nan 8.280 nan 0.000 0.451 60 V N 3.621 123.704 119.914 0.282 0.000 2.740 60 V HA -0.076 4.044 4.120 -0.000 0.000 0.303 60 V C 0.423 176.662 176.094 0.241 0.000 1.054 60 V CA 0.307 62.805 62.300 0.329 0.000 1.106 60 V CB 0.880 32.953 31.823 0.416 0.000 0.957 60 V HN 0.874 nan 8.190 nan 0.000 0.486 61 D N 2.453 122.959 120.400 0.175 0.000 2.191 61 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 61 D C 1.711 178.024 176.300 0.021 0.000 1.007 61 D CA 1.860 55.916 54.000 0.093 0.000 0.865 61 D CB -0.132 40.711 40.800 0.072 0.000 0.929 61 D HN 0.740 nan 8.370 nan 0.000 0.447 62 D N -1.735 118.641 120.400 -0.040 0.000 2.389 62 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 62 D C 0.334 176.280 176.300 -0.589 0.000 0.974 62 D CA 0.604 54.417 54.000 -0.312 0.000 0.923 62 D CB 0.031 40.577 40.800 -0.423 0.000 0.892 62 D HN 0.246 nan 8.370 nan 0.000 0.518 63 F N -0.764 119.180 119.950 -0.009 0.000 2.859 63 F HA 0.235 4.763 4.527 0.001 0.000 0.324 63 F C 0.950 176.731 175.800 -0.030 0.000 1.158 63 F CA -0.713 57.254 58.000 -0.055 0.000 1.147 63 F CB 0.294 39.086 39.000 -0.347 0.000 1.137 63 F HN -0.385 nan 8.300 nan 0.000 0.516 64 K N 0.596 121.020 120.400 0.040 0.000 2.187 64 K HA 0.408 4.728 4.320 -0.000 0.000 0.247 64 K C 1.283 177.814 176.600 -0.115 0.000 1.019 64 K CA 1.273 57.487 56.287 -0.123 0.000 0.893 64 K CB 0.312 32.785 32.500 -0.044 0.000 1.025 64 K HN 0.391 nan 8.250 nan 0.000 0.500 65 G N 2.013 110.693 108.800 -0.201 0.000 3.274 65 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.313 65 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.313 65 G C 1.160 175.953 174.900 -0.177 0.000 1.295 65 G CA 0.663 45.675 45.100 -0.147 0.000 1.004 65 G HN 0.652 nan 8.290 nan 0.000 0.614 66 R N 0.192 120.616 120.500 -0.127 0.000 2.193 66 R HA 0.174 4.514 4.340 -0.000 0.000 0.229 66 R C 0.535 176.592 176.300 -0.406 0.000 1.110 66 R CA 0.682 56.636 56.100 -0.243 0.000 0.988 66 R CB -0.232 29.909 30.300 -0.265 0.000 0.871 66 R HN 0.308 nan 8.270 nan 0.000 0.458 67 F N -0.254 119.570 119.950 -0.209 0.000 2.399 67 F HA 0.505 5.032 4.527 -0.001 0.000 0.334 67 F C 0.266 175.828 175.800 -0.397 0.000 1.097 67 F CA -0.596 57.262 58.000 -0.236 0.000 1.076 67 F CB 1.733 40.633 39.000 -0.166 0.000 1.162 67 F HN -0.072 nan 8.300 nan 0.000 0.495 68 A N 2.696 125.457 122.820 -0.099 0.000 2.515 68 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 68 A C -1.941 175.751 177.584 0.180 0.000 1.059 68 A CA -0.546 51.416 52.037 -0.125 0.000 0.698 68 A CB 0.957 19.893 19.000 -0.106 0.000 1.289 68 A HN 0.428 nan 8.150 nan 0.000 0.404 69 F N 1.584 121.629 119.950 0.157 0.000 2.449 69 F HA 0.652 5.179 4.527 0.001 0.000 0.342 69 F C 0.830 176.677 175.800 0.078 0.000 1.127 69 F CA -1.172 56.854 58.000 0.044 0.000 0.975 69 F CB 1.778 40.802 39.000 0.039 0.000 1.146 69 F HN 0.649 nan 8.300 nan 0.000 0.444 70 S N 2.999 118.860 115.700 0.270 0.000 2.759 70 S HA 0.947 5.417 4.470 -0.000 0.000 0.310 70 S C -1.327 173.462 174.600 0.316 0.000 1.123 70 S CA -0.778 57.545 58.200 0.204 0.000 0.959 70 S CB 2.537 65.778 63.200 0.069 0.000 1.172 70 S HN 0.521 nan 8.310 nan 0.000 0.539 71 L N 0.116 121.505 121.223 0.277 0.000 2.505 71 L HA 0.731 5.071 4.340 -0.000 0.000 0.259 71 L C -1.777 175.262 176.870 0.282 0.000 0.952 71 L CA -0.150 54.885 54.840 0.324 0.000 0.840 71 L CB 2.224 44.415 42.059 0.220 0.000 1.358 71 L HN 0.888 nan 8.230 nan 0.000 0.409 72 E N 1.173 121.556 120.200 0.305 0.000 3.108 72 E HA 0.227 4.577 4.350 -0.000 0.000 0.228 72 E C 0.550 177.248 176.600 0.163 0.000 1.176 72 E CA 0.327 56.852 56.400 0.207 0.000 0.881 72 E CB 0.917 30.750 29.700 0.223 0.000 1.354 72 E HN 0.624 nan 8.360 nan 0.000 0.400 73 T N 0.151 114.831 114.554 0.210 0.000 2.996 73 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 73 T C 1.404 176.189 174.700 0.142 0.000 1.126 73 T CA 1.968 64.235 62.100 0.279 0.000 1.103 73 T CB 0.036 69.050 68.868 0.243 0.000 0.870 73 T HN 0.315 nan 8.240 nan 0.000 0.528 74 S N 0.622 116.368 115.700 0.077 0.000 2.395 74 S HA 0.272 4.742 4.470 -0.000 0.000 0.225 74 S C 2.043 176.631 174.600 -0.021 0.000 1.027 74 S CA 0.526 58.745 58.200 0.033 0.000 0.965 74 S CB -0.373 62.845 63.200 0.030 0.000 0.812 74 S HN 0.602 nan 8.310 nan 0.000 0.482 75 A N 0.709 123.507 122.820 -0.037 0.000 2.460 75 A HA 0.640 4.959 4.320 -0.000 0.000 0.258 75 A C 1.014 178.461 177.584 -0.228 0.000 1.300 75 A CA 0.091 52.074 52.037 -0.089 0.000 0.913 75 A CB -0.654 18.331 19.000 -0.026 0.000 1.031 75 A HN 0.381 nan 8.150 nan 0.000 0.512 76 S N 0.034 115.499 115.700 -0.392 0.000 3.364 76 S HA -0.151 4.319 4.470 -0.000 0.000 0.361 76 S C 0.422 174.480 174.600 -0.904 0.000 1.107 76 S CA 1.394 58.993 58.200 -1.002 0.000 1.029 76 S CB -1.528 61.156 63.200 -0.859 0.000 0.912 76 S HN 0.739 nan 8.310 nan 0.000 0.513 77 T N 1.580 115.868 114.554 -0.443 0.000 2.797 77 T HA 0.683 5.033 4.350 -0.000 0.000 0.279 77 T C 0.171 174.766 174.700 -0.175 0.000 0.991 77 T CA 0.115 62.010 62.100 -0.341 0.000 0.979 77 T CB 1.707 70.392 68.868 -0.306 0.000 0.943 77 T HN 0.446 nan 8.240 nan 0.000 0.444 78 A N 3.172 125.922 122.820 -0.117 0.000 2.294 78 A HA 0.865 5.185 4.320 -0.000 0.000 0.330 78 A C -1.461 176.075 177.584 -0.080 0.000 1.133 78 A CA -0.565 51.525 52.037 0.088 0.000 0.836 78 A CB 0.653 19.802 19.000 0.249 0.000 1.190 78 A HN 0.821 nan 8.150 nan 0.000 0.492 79 Y N -0.095 120.360 120.300 0.260 0.000 2.534 79 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 79 Y C -0.440 175.366 175.900 -0.157 0.000 1.031 79 Y CA -0.840 57.333 58.100 0.121 0.000 1.022 79 Y CB 2.207 40.697 38.460 0.051 0.000 1.292 79 Y HN 0.625 nan 8.280 nan 0.000 0.459 80 L N 3.151 124.176 121.223 -0.330 0.000 2.410 80 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 80 L C -1.269 175.441 176.870 -0.266 0.000 0.983 80 L CA -0.350 54.111 54.840 -0.632 0.000 0.822 80 L CB 1.970 42.875 42.059 -1.923 0.000 1.285 80 L HN 0.960 nan 8.230 nan 0.000 0.409 81 E N 4.614 124.738 120.200 -0.127 0.000 2.299 81 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 81 E C -2.044 174.451 176.600 -0.175 0.000 0.911 81 E CA -0.798 55.528 56.400 -0.123 0.000 0.789 81 E CB 2.371 32.015 29.700 -0.095 0.000 1.246 81 E HN 0.508 nan 8.360 nan 0.000 0.427 82 L N 3.272 124.442 121.223 -0.087 0.000 2.639 82 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 82 L C -0.378 176.484 176.870 -0.012 0.000 0.948 82 L CA -0.548 54.258 54.840 -0.056 0.000 0.912 82 L CB 1.419 43.467 42.059 -0.019 0.000 1.294 82 L HN 0.632 nan 8.230 nan 0.000 0.412 83 K N 1.725 122.130 120.400 0.009 0.000 2.318 83 K HA 0.250 4.570 4.320 -0.000 0.000 0.243 83 K C 0.519 177.159 176.600 0.067 0.000 1.047 83 K CA -0.225 56.083 56.287 0.035 0.000 0.937 83 K CB 0.978 33.506 32.500 0.047 0.000 1.225 83 K HN 0.491 nan 8.250 nan 0.000 0.506 84 N N 0.763 119.503 118.700 0.066 0.000 2.446 84 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 84 N C 0.984 176.557 175.510 0.105 0.000 1.054 84 N CA 0.590 53.686 53.050 0.078 0.000 0.905 84 N CB 0.195 38.715 38.487 0.055 0.000 0.973 84 N HN 0.555 nan 8.380 nan 0.000 0.448 85 E N -0.261 120.011 120.200 0.119 0.000 2.502 85 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 85 E C -0.082 176.643 176.600 0.208 0.000 1.062 85 E CA 0.567 57.052 56.400 0.142 0.000 0.867 85 E CB 0.040 29.821 29.700 0.136 0.000 0.888 85 E HN 0.215 nan 8.360 nan 0.000 0.510 86 D N 1.761 122.311 120.400 0.249 0.000 2.352 86 D HA -0.013 4.627 4.640 -0.000 0.000 0.232 86 D C -0.155 176.343 176.300 0.331 0.000 1.055 86 D CA 0.453 54.681 54.000 0.381 0.000 0.891 86 D CB 0.133 41.179 40.800 0.410 0.000 0.897 86 D HN 0.050 nan 8.370 nan 0.000 0.529 87 T N 1.533 116.212 114.554 0.207 0.000 2.761 87 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 87 T C 0.258 175.005 174.700 0.079 0.000 0.931 87 T CA 0.009 62.200 62.100 0.152 0.000 1.164 87 T CB 0.625 69.571 68.868 0.130 0.000 0.876 87 T HN 0.146 nan 8.240 nan 0.000 0.534 88 A N 3.435 126.250 122.820 -0.009 0.000 2.483 88 A HA 0.676 4.996 4.320 -0.000 0.000 0.294 88 A C -0.481 176.924 177.584 -0.299 0.000 1.077 88 A CA -0.980 50.950 52.037 -0.178 0.000 0.633 88 A CB 0.920 19.729 19.000 -0.319 0.000 1.318 88 A HN 0.480 nan 8.150 nan 0.000 0.455 89 T N 1.394 115.756 114.554 -0.321 0.000 2.749 89 T HA 0.582 4.932 4.350 -0.000 0.000 0.287 89 T C -1.295 173.116 174.700 -0.482 0.000 0.970 89 T CA 0.430 62.324 62.100 -0.344 0.000 0.980 89 T CB -0.100 68.595 68.868 -0.287 0.000 0.924 89 T HN 0.325 nan 8.240 nan 0.000 0.456 90 Y N 2.589 122.831 120.300 -0.096 0.000 2.320 90 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 90 Y C -0.165 175.700 175.900 -0.058 0.000 1.055 90 Y CA -1.041 57.096 58.100 0.062 0.000 1.143 90 Y CB 0.773 39.364 38.460 0.218 0.000 1.193 90 Y HN 0.526 nan 8.280 nan 0.000 0.477 91 F N 1.483 121.549 119.950 0.194 0.000 2.561 91 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 91 F C -0.316 175.258 175.800 -0.378 0.000 1.065 91 F CA -1.345 56.662 58.000 0.011 0.000 0.934 91 F CB 1.274 40.393 39.000 0.198 0.000 1.215 91 F HN 0.455 nan 8.300 nan 0.000 0.471 92 c N -0.168 118.154 118.600 -0.463 0.000 2.376 92 c HA 0.930 5.500 4.570 -0.000 0.000 0.335 92 c C -0.458 173.247 174.090 -0.642 0.000 1.229 92 c CA -0.691 55.068 56.329 -0.950 0.000 1.867 92 c CB 0.522 42.338 42.510 -1.157 0.000 2.319 92 c HN 0.836 nan 8.230 nan 0.000 0.515 93 T N 1.656 115.725 114.554 -0.809 0.000 2.886 93 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 93 T C -0.460 173.887 174.700 -0.588 0.000 1.012 93 T CA -0.501 61.083 62.100 -0.860 0.000 0.982 93 T CB 1.215 69.162 68.868 -1.535 0.000 1.018 93 T HN 0.864 nan 8.240 nan 0.000 0.451 94 R N 1.973 122.216 120.500 -0.428 0.000 2.288 94 R HA 0.476 4.816 4.340 -0.000 0.000 0.330 94 R C 0.426 176.610 176.300 -0.194 0.000 1.069 94 R CA -0.227 55.682 56.100 -0.318 0.000 0.941 94 R CB -0.119 29.872 30.300 -0.516 0.000 0.998 94 R HN 0.840 nan 8.270 nan 0.000 0.452 95 G N 2.417 111.200 108.800 -0.028 0.000 2.451 95 G HA2 0.072 4.032 3.960 -0.000 0.000 0.303 95 G HA3 0.072 4.032 3.960 -0.000 0.000 0.303 95 G C -1.031 173.916 174.900 0.079 0.000 1.166 95 G CA -0.540 44.632 45.100 0.120 0.000 0.884 95 G HN 0.735 nan 8.290 nan 0.000 0.514 96 D N -0.268 120.156 120.400 0.039 0.000 2.163 96 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 96 D C 0.026 176.265 176.300 -0.102 0.000 1.035 96 D CA -0.586 53.465 54.000 0.084 0.000 0.872 96 D CB 1.566 42.444 40.800 0.130 0.000 1.183 96 D HN 0.272 nan 8.370 nan 0.000 0.445 97 Y N 1.850 122.159 120.300 0.015 0.000 2.337 97 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 97 Y C 2.091 177.979 175.900 -0.021 0.000 1.123 97 Y CA 0.719 58.818 58.100 -0.002 0.000 1.201 97 Y CB -0.080 38.383 38.460 0.005 0.000 1.011 97 Y HN 0.359 nan 8.280 nan 0.000 0.545 98 V N -0.517 119.465 119.914 0.113 0.000 2.446 98 V HA -0.117 4.002 4.120 -0.000 0.000 0.244 98 V C 1.333 177.430 176.094 0.006 0.000 1.039 98 V CA 2.004 64.335 62.300 0.053 0.000 1.045 98 V CB -0.060 31.788 31.823 0.042 0.000 0.681 98 V HN 0.322 nan 8.190 nan 0.000 0.459 99 N N -0.985 117.707 118.700 -0.013 0.000 3.048 99 N HA 0.252 4.992 4.740 -0.000 0.000 0.225 99 N C -0.494 174.955 175.510 -0.101 0.000 1.103 99 N CA 0.355 53.376 53.050 -0.049 0.000 1.182 99 N CB 0.012 38.478 38.487 -0.034 0.000 1.553 99 N HN 0.364 nan 8.380 nan 0.000 0.584 100 F N 2.398 122.293 119.950 -0.093 0.000 2.308 100 F HA 0.265 4.792 4.527 -0.000 0.000 0.370 100 F C 0.703 176.431 175.800 -0.120 0.000 1.100 100 F CA -1.577 56.300 58.000 -0.204 0.000 1.108 100 F CB 0.669 39.452 39.000 -0.361 0.000 1.293 100 F HN 0.164 nan 8.300 nan 0.000 0.478 101 D N 0.385 120.789 120.400 0.006 0.000 2.367 101 D HA 0.061 4.700 4.640 -0.000 0.000 0.207 101 D C 0.053 176.372 176.300 0.032 0.000 1.034 101 D CA 0.541 54.560 54.000 0.032 0.000 0.861 101 D CB 0.309 41.091 40.800 -0.030 0.000 0.943 101 D HN 0.147 nan 8.370 nan 0.000 0.515 102 V N 0.841 120.703 119.914 -0.087 0.000 2.487 102 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 102 V C -1.244 174.846 176.094 -0.006 0.000 1.028 102 V CA -0.880 61.401 62.300 -0.032 0.000 0.860 102 V CB 1.618 33.337 31.823 -0.173 0.000 0.991 102 V HN 0.013 nan 8.190 nan 0.000 0.427 103 W N 2.151 123.395 121.300 -0.093 0.000 2.632 103 W HA 0.737 5.397 4.660 -0.000 0.000 0.328 103 W C 0.688 177.194 176.519 -0.021 0.000 1.044 103 W CA -0.538 56.758 57.345 -0.081 0.000 1.225 103 W CB 1.704 31.094 29.460 -0.116 0.000 1.396 103 W HN 0.784 nan 8.180 nan 0.000 0.499 104 G N 0.656 109.585 108.800 0.215 0.000 2.634 104 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 104 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 104 G C 0.632 175.719 174.900 0.313 0.000 1.205 104 G CA -0.088 45.110 45.100 0.164 0.000 0.884 104 G HN 0.734 nan 8.290 nan 0.000 0.549 105 A N -0.578 122.356 122.820 0.190 0.000 2.235 105 A HA 0.519 4.839 4.320 -0.000 0.000 0.208 105 A C 1.510 179.136 177.584 0.070 0.000 1.172 105 A CA 1.244 53.395 52.037 0.189 0.000 0.786 105 A CB -1.042 18.009 19.000 0.086 0.000 0.804 105 A HN 2.563 nan 8.150 nan 0.000 0.479 106 G N -1.678 107.062 108.800 -0.100 0.000 2.728 106 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 106 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 106 G C -0.400 174.330 174.900 -0.283 0.000 1.337 106 G CA -0.258 44.460 45.100 -0.638 0.000 0.861 106 G HN 0.736 nan 8.290 nan 0.000 0.597 107 T N 1.664 116.101 114.554 -0.194 0.000 2.841 107 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 107 T C 0.150 174.845 174.700 -0.009 0.000 1.000 107 T CA -0.248 61.838 62.100 -0.024 0.000 0.977 107 T CB 1.871 70.799 68.868 0.100 0.000 0.979 107 T HN 0.742 nan 8.240 nan 0.000 0.446 108 T N 3.213 117.771 114.554 0.007 0.000 2.753 108 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 108 T C 0.223 174.977 174.700 0.090 0.000 0.981 108 T CA -0.446 61.664 62.100 0.018 0.000 0.956 108 T CB 0.229 69.093 68.868 -0.007 0.000 0.936 108 T HN 0.367 nan 8.240 nan 0.000 0.463 109 V N 3.732 123.743 119.914 0.162 0.000 2.617 109 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 109 V C 0.430 176.614 176.094 0.150 0.000 1.048 109 V CA -0.786 61.620 62.300 0.177 0.000 0.964 109 V CB 1.690 33.671 31.823 0.264 0.000 1.004 109 V HN 0.838 nan 8.190 nan 0.000 0.466 110 T N 2.906 117.543 114.554 0.139 0.000 2.890 110 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 110 T C -0.543 174.259 174.700 0.171 0.000 0.993 110 T CA -0.377 61.814 62.100 0.152 0.000 0.979 110 T CB 1.430 70.383 68.868 0.142 0.000 0.967 110 T HN 0.406 nan 8.240 nan 0.000 0.441 111 V N 2.840 122.853 119.914 0.165 0.000 2.435 111 V HA 0.877 4.996 4.120 -0.000 0.000 0.290 111 V C 0.171 176.355 176.094 0.151 0.000 1.030 111 V CA -0.450 61.934 62.300 0.140 0.000 0.881 111 V CB 1.516 33.409 31.823 0.116 0.000 0.983 111 V HN 0.940 nan 8.190 nan 0.000 0.445 112 S N 2.588 118.370 115.700 0.136 0.000 2.587 112 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 112 S C 0.399 174.981 174.600 -0.030 0.000 1.154 112 S CA 0.032 58.283 58.200 0.084 0.000 0.824 112 S CB 2.136 65.477 63.200 0.234 0.000 1.118 112 S HN 0.608 nan 8.310 nan 0.000 0.462 113 S N 1.160 116.793 115.700 -0.113 0.000 2.517 113 S HA 0.419 4.889 4.470 -0.000 0.000 0.214 113 S C 0.922 175.370 174.600 -0.253 0.000 0.991 113 S CA 0.265 58.383 58.200 -0.136 0.000 0.906 113 S CB 0.018 63.159 63.200 -0.098 0.000 0.789 113 S HN 1.035 nan 8.310 nan 0.000 0.513 114 A N 2.060 124.586 122.820 -0.490 0.000 2.448 114 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 114 A C 0.257 177.509 177.584 -0.554 0.000 1.080 114 A CA 0.109 51.758 52.037 -0.646 0.000 0.779 114 A CB 0.134 18.442 19.000 -1.154 0.000 1.026 114 A HN 0.238 nan 8.150 nan 0.000 0.499 115 K N -0.178 120.040 120.400 -0.302 0.000 2.221 115 K HA 0.510 4.830 4.320 -0.000 0.000 0.243 115 K C -0.222 176.397 176.600 0.033 0.000 0.968 115 K CA -0.257 55.969 56.287 -0.101 0.000 0.846 115 K CB 1.106 33.576 32.500 -0.050 0.000 1.141 115 K HN 0.627 nan 8.250 nan 0.000 0.434 116 T N 2.320 116.969 114.554 0.158 0.000 2.934 116 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 116 T C -0.587 174.241 174.700 0.213 0.000 1.042 116 T CA 0.264 62.523 62.100 0.265 0.000 1.145 116 T CB 0.109 69.093 68.868 0.194 0.000 0.982 116 T HN 0.578 nan 8.240 nan 0.000 0.544 117 T N 5.289 120.019 114.554 0.294 0.000 3.011 117 T HA 0.397 4.747 4.350 -0.000 0.000 0.303 117 T C -2.739 172.111 174.700 0.250 0.000 0.997 117 T CA -1.272 60.957 62.100 0.215 0.000 1.007 117 T CB 1.839 70.817 68.868 0.183 0.000 1.017 117 T HN 0.333 nan 8.240 nan 0.000 0.443 118 P HA 0.201 nan 4.420 nan 0.000 0.265 118 P C -2.713 174.588 177.300 0.002 0.000 1.193 118 P CA -1.072 62.101 63.100 0.121 0.000 0.765 118 P CB -0.451 31.301 31.700 0.088 0.000 0.823 119 P HA 0.147 nan 4.420 nan 0.000 0.274 119 P C -0.189 177.027 177.300 -0.141 0.000 1.231 119 P CA -0.080 62.945 63.100 -0.124 0.000 0.790 119 P CB 0.429 31.947 31.700 -0.303 0.000 0.951 120 S N 0.577 116.173 115.700 -0.173 0.000 2.475 120 S HA 0.361 4.831 4.470 -0.000 0.000 0.281 120 S C -0.243 174.014 174.600 -0.572 0.000 1.198 120 S CA -0.466 57.504 58.200 -0.385 0.000 1.063 120 S CB 0.135 63.084 63.200 -0.418 0.000 0.972 120 S HN 0.147 nan 8.310 nan 0.000 0.486 121 V N 5.280 124.846 119.914 -0.581 0.000 2.448 121 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 121 V C -1.329 174.505 176.094 -0.434 0.000 1.025 121 V CA -0.617 61.434 62.300 -0.415 0.000 0.859 121 V CB 0.966 32.642 31.823 -0.245 0.000 0.988 121 V HN 0.771 nan 8.190 nan 0.000 0.431 122 Y N 5.872 126.173 120.300 0.001 0.000 2.485 122 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 122 Y C -2.306 173.609 175.900 0.025 0.000 0.998 122 Y CA -2.908 55.201 58.100 0.015 0.000 1.059 122 Y CB 2.293 40.770 38.460 0.028 0.000 1.234 122 Y HN 0.402 nan 8.280 nan 0.000 0.461 123 P HA 0.423 nan 4.420 nan 0.000 0.290 123 P C -1.240 176.148 177.300 0.148 0.000 1.283 123 P CA -0.500 62.687 63.100 0.146 0.000 0.869 123 P CB 2.133 33.901 31.700 0.112 0.000 1.100 124 L N 1.868 123.189 121.223 0.164 0.000 2.356 124 L HA 0.579 4.919 4.340 -0.000 0.000 0.264 124 L C 0.364 177.307 176.870 0.121 0.000 1.029 124 L CA -0.676 54.245 54.840 0.136 0.000 0.897 124 L CB 1.183 43.333 42.059 0.151 0.000 1.256 124 L HN 0.397 nan 8.230 nan 0.000 0.444 125 A N 4.778 127.652 122.820 0.090 0.000 2.312 125 A HA 0.816 5.136 4.320 -0.000 0.000 0.328 125 A C -2.360 175.254 177.584 0.051 0.000 1.158 125 A CA -1.408 50.672 52.037 0.072 0.000 0.821 125 A CB 0.742 19.781 19.000 0.064 0.000 1.170 125 A HN 0.412 nan 8.150 nan 0.000 0.490 126 P HA 0.151 nan 4.420 nan 0.000 0.266 126 P C 0.536 177.850 177.300 0.023 0.000 1.586 126 P CA 0.207 63.324 63.100 0.029 0.000 1.088 126 P CB 0.260 31.974 31.700 0.024 0.000 1.584 127 G N 2.934 111.746 108.800 0.020 0.000 2.379 127 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.289 127 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.289 127 G C 0.779 175.686 174.900 0.012 0.000 0.604 127 G CA 0.052 45.162 45.100 0.016 0.000 2.090 127 G HN 0.516 nan 8.290 nan 0.000 0.522 128 S N -1.177 114.531 115.700 0.013 0.000 3.473 128 S HA -0.246 4.224 4.470 -0.000 0.000 0.339 128 S C 1.327 175.932 174.600 0.009 0.000 1.148 128 S CA 0.568 58.774 58.200 0.011 0.000 0.969 128 S CB -1.426 61.779 63.200 0.009 0.000 0.936 128 S HN 1.803 nan 8.310 nan 0.000 0.530 129 A N 0.663 123.489 122.820 0.010 0.000 2.457 129 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 129 A C 0.912 178.500 177.584 0.008 0.000 1.288 129 A CA 0.364 52.406 52.037 0.008 0.000 0.956 129 A CB -0.206 18.800 19.000 0.009 0.000 1.135 129 A HN 1.081 nan 8.150 nan 0.000 0.535 134 T N -0.297 114.258 114.554 0.002 0.000 2.978 134 T HA 0.156 4.506 4.350 -0.000 0.000 0.262 134 T C 0.438 175.138 174.700 0.001 0.000 1.063 134 T CA 1.146 63.246 62.100 0.002 0.000 1.140 134 T CB -0.214 68.655 68.868 0.002 0.000 0.886 134 T HN 0.777 nan 8.240 nan 0.000 0.470 135 N N 0.284 118.985 118.700 0.001 0.000 3.570 135 N HA 0.151 4.891 4.740 -0.000 0.000 0.193 135 N C 0.057 175.566 175.510 -0.001 0.000 1.465 135 N CA 0.512 53.562 53.050 0.000 0.000 0.791 135 N CB 0.277 38.764 38.487 0.000 0.000 1.677 135 N HN 0.297 nan 8.380 nan 0.000 0.678 136 S N 1.500 117.199 115.700 -0.001 0.000 3.309 136 S HA -0.258 4.212 4.470 -0.000 0.000 0.373 136 S C -0.037 174.560 174.600 -0.005 0.000 1.083 136 S CA 1.153 59.351 58.200 -0.003 0.000 1.059 136 S CB -1.125 62.074 63.200 -0.003 0.000 0.901 136 S HN 0.556 nan 8.310 nan 0.000 0.505 137 M N 0.857 120.453 119.600 -0.006 0.000 2.271 137 M HA 0.473 4.952 4.480 -0.000 0.000 0.285 137 M C -0.657 175.637 176.300 -0.010 0.000 1.059 137 M CA -0.547 54.746 55.300 -0.010 0.000 0.940 137 M CB 2.242 34.836 32.600 -0.009 0.000 1.636 137 M HN 0.165 nan 8.290 nan 0.000 0.460 138 V N 1.019 120.923 119.914 -0.016 0.000 2.547 138 V HA 0.746 4.866 4.120 -0.000 0.000 0.299 138 V C 0.211 176.286 176.094 -0.031 0.000 1.040 138 V CA -0.563 61.729 62.300 -0.014 0.000 0.913 138 V CB 1.641 33.459 31.823 -0.008 0.000 0.992 138 V HN 0.852 nan 8.190 nan 0.000 0.449 139 T N 5.797 120.337 114.554 -0.024 0.000 2.786 139 T HA 0.656 5.006 4.350 -0.000 0.000 0.283 139 T C -0.528 174.156 174.700 -0.026 0.000 0.992 139 T CA -0.330 61.745 62.100 -0.041 0.000 0.954 139 T CB 1.013 69.876 68.868 -0.008 0.000 0.934 139 T HN 0.323 nan 8.240 nan 0.000 0.440 140 L N 2.050 123.232 121.223 -0.068 0.000 2.421 140 L HA 0.984 5.324 4.340 -0.000 0.000 0.267 140 L C 0.916 177.814 176.870 0.047 0.000 1.036 140 L CA -0.620 54.227 54.840 0.012 0.000 0.829 140 L CB 0.789 42.878 42.059 0.050 0.000 1.437 140 L HN 0.818 nan 8.230 nan 0.000 0.488 141 G N -1.507 107.436 108.800 0.238 0.000 2.649 141 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 141 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 141 G C -2.120 173.074 174.900 0.489 0.000 1.426 141 G CA -0.287 45.048 45.100 0.392 0.000 0.794 141 G HN 0.613 nan 8.290 nan 0.000 0.483 142 c N -0.532 118.332 118.600 0.440 0.000 2.707 142 c HA 0.867 5.437 4.570 -0.000 0.000 0.313 142 c C -1.025 173.176 174.090 0.185 0.000 1.209 142 c CA -0.528 55.921 56.329 0.201 0.000 1.635 142 c CB 1.209 43.706 42.510 -0.023 0.000 2.206 142 c HN 0.808 nan 8.230 nan 0.000 0.485 143 L N 4.205 125.514 121.223 0.144 0.000 2.441 143 L HA 0.715 5.055 4.340 -0.000 0.000 0.270 143 L C -0.675 176.254 176.870 0.099 0.000 0.973 143 L CA -0.107 54.831 54.840 0.162 0.000 0.842 143 L CB 1.710 43.897 42.059 0.214 0.000 1.239 143 L HN 0.527 nan 8.230 nan 0.000 0.406 144 V N 4.996 124.951 119.914 0.068 0.000 2.313 144 V HA 0.620 4.740 4.120 -0.000 0.000 0.278 144 V C -0.719 175.447 176.094 0.120 0.000 1.017 144 V CA -0.241 62.051 62.300 -0.014 0.000 0.823 144 V CB 1.113 32.857 31.823 -0.131 0.000 1.010 144 V HN 0.846 nan 8.190 nan 0.000 0.443 145 K N 4.205 124.672 120.400 0.111 0.000 2.340 145 K HA 0.707 5.026 4.320 -0.000 0.000 0.244 145 K C 0.345 177.053 176.600 0.180 0.000 0.973 145 K CA -0.264 56.139 56.287 0.193 0.000 0.828 145 K CB 1.841 34.468 32.500 0.211 0.000 1.226 145 K HN 1.532 nan 8.250 nan 0.000 0.437 146 G N 2.961 111.880 108.800 0.198 0.000 2.415 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.283 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.283 146 G C -0.975 174.065 174.900 0.233 0.000 1.014 146 G CA 0.819 46.016 45.100 0.162 0.000 1.323 146 G HN 0.576 nan 8.290 nan 0.000 0.502 147 Y N -0.653 119.711 120.300 0.106 0.000 2.553 147 Y HA 0.866 5.417 4.550 0.000 0.000 0.347 147 Y C -0.920 175.173 175.900 0.323 0.000 1.019 147 Y CA -3.153 54.991 58.100 0.074 0.000 1.032 147 Y CB 1.477 39.809 38.460 -0.213 0.000 1.284 147 Y HN 0.594 nan 8.280 nan 0.000 0.466 148 F N 4.482 124.597 119.950 0.276 0.000 2.608 148 F HA 0.754 5.281 4.527 0.000 0.000 0.309 148 F C -2.882 173.146 175.800 0.381 0.000 1.103 148 F CA -2.315 55.848 58.000 0.271 0.000 0.954 148 F CB 2.620 41.744 39.000 0.207 0.000 1.267 148 F HN 0.447 nan 8.300 nan 0.000 0.444 149 P HA 0.158 nan 4.420 nan 0.000 0.279 149 P C -1.125 176.064 177.300 -0.185 0.000 1.282 149 P CA -0.261 62.502 63.100 -0.561 0.000 0.788 149 P CB 0.946 32.335 31.700 -0.519 0.000 1.139 150 E N 0.597 120.477 120.200 -0.533 0.000 2.366 150 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 150 E C -1.701 174.822 176.600 -0.128 0.000 1.051 150 E CA -1.115 55.118 56.400 -0.278 0.000 0.884 150 E CB 0.032 29.443 29.700 -0.481 0.000 1.006 150 E HN 0.441 nan 8.360 nan 0.000 0.417 151 P HA 0.338 nan 4.420 nan 0.000 0.287 151 P C -0.713 176.637 177.300 0.082 0.000 1.292 151 P CA -0.568 62.545 63.100 0.022 0.000 0.879 151 P CB 1.536 33.221 31.700 -0.025 0.000 1.214 152 V N -0.268 119.620 119.914 -0.043 0.000 3.234 152 V HA 0.631 4.751 4.120 -0.000 0.000 0.317 152 V C -0.284 175.747 176.094 -0.105 0.000 1.147 152 V CA -0.297 61.902 62.300 -0.168 0.000 1.037 152 V CB 2.150 33.630 31.823 -0.571 0.000 1.148 152 V HN 0.726 nan 8.190 nan 0.000 0.455 153 T N 0.965 115.451 114.554 -0.114 0.000 3.109 153 T HA 0.531 4.881 4.350 -0.000 0.000 0.311 153 T C -0.853 173.786 174.700 -0.101 0.000 1.011 153 T CA -0.191 61.861 62.100 -0.080 0.000 1.026 153 T CB 1.479 70.308 68.868 -0.064 0.000 1.047 153 T HN 0.377 nan 8.240 nan 0.000 0.448 163 S N -0.301 115.413 115.700 0.023 0.000 3.581 163 S HA -0.161 4.309 4.470 -0.000 0.000 0.354 163 S C 1.319 175.930 174.600 0.018 0.000 1.059 163 S CA 1.675 59.879 58.200 0.006 0.000 1.060 163 S CB -1.483 61.718 63.200 0.001 0.000 0.908 163 S HN 1.123 nan 8.310 nan 0.000 0.475 164 G N -0.542 108.282 108.800 0.041 0.000 2.179 164 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 164 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 164 G C 0.739 175.660 174.900 0.036 0.000 0.977 164 G CA 0.602 45.726 45.100 0.039 0.000 0.641 164 G HN 1.030 nan 8.290 nan 0.000 0.533 165 S N -0.729 114.994 115.700 0.039 0.000 2.555 165 S HA 0.286 4.756 4.470 -0.000 0.000 0.230 165 S C 0.378 174.997 174.600 0.032 0.000 0.978 165 S CA 0.809 59.027 58.200 0.030 0.000 0.934 165 S CB 0.171 63.388 63.200 0.030 0.000 0.766 165 S HN 0.390 nan 8.310 nan 0.000 0.533 166 L N 1.159 122.413 121.223 0.052 0.000 2.404 166 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 166 L C 0.473 177.360 176.870 0.027 0.000 0.980 166 L CA 0.038 54.896 54.840 0.030 0.000 0.836 166 L CB 1.928 44.011 42.059 0.041 0.000 1.238 166 L HN 0.035 nan 8.230 nan 0.000 0.408 167 S N -1.883 113.804 115.700 -0.021 0.000 2.560 167 S HA -0.017 4.453 4.470 -0.000 0.000 0.281 167 S C 1.305 175.855 174.600 -0.084 0.000 1.075 167 S CA 0.285 58.462 58.200 -0.038 0.000 1.295 167 S CB 0.188 63.376 63.200 -0.019 0.000 1.156 167 S HN 0.434 nan 8.310 nan 0.000 0.627 168 S N 1.762 117.412 115.700 -0.083 0.000 2.428 168 S HA 0.329 4.799 4.470 -0.000 0.000 0.230 168 S C 1.160 175.674 174.600 -0.144 0.000 1.014 168 S CA 0.521 58.661 58.200 -0.099 0.000 0.957 168 S CB -0.606 62.552 63.200 -0.071 0.000 0.784 168 S HN 0.747 nan 8.310 nan 0.000 0.499 172 H N 1.616 120.563 119.070 -0.204 0.000 2.539 172 H HA 0.733 5.289 4.556 -0.000 0.000 0.332 172 H C -0.241 174.798 175.328 -0.481 0.000 1.031 172 H CA -0.189 55.648 56.048 -0.351 0.000 1.206 172 H CB 1.918 31.419 29.762 -0.435 0.000 1.446 172 H HN 0.633 nan 8.280 nan 0.000 0.496 173 T N 4.356 118.722 114.554 -0.313 0.000 2.807 173 T HA 0.332 4.682 4.350 -0.000 0.000 0.279 173 T C -0.667 173.838 174.700 -0.326 0.000 0.993 173 T CA -0.674 61.292 62.100 -0.224 0.000 0.970 173 T CB 0.462 69.311 68.868 -0.031 0.000 0.950 173 T HN 0.226 nan 8.240 nan 0.000 0.441 174 F N 2.786 122.810 119.950 0.124 0.000 2.404 174 F HA 0.433 4.960 4.527 -0.000 0.000 0.339 174 F C -1.848 174.014 175.800 0.102 0.000 1.105 174 F CA -2.582 55.479 58.000 0.102 0.000 1.087 174 F CB 0.273 39.324 39.000 0.085 0.000 1.143 174 F HN 0.316 nan 8.300 nan 0.000 0.491 175 P HA -0.127 nan 4.420 nan 0.000 0.265 175 P C -0.667 176.763 177.300 0.217 0.000 1.151 175 P CA 0.339 63.556 63.100 0.195 0.000 0.755 175 P CB 0.317 32.117 31.700 0.166 0.000 0.756 176 A N 3.200 126.146 122.820 0.210 0.000 2.462 176 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 176 A C -0.160 177.558 177.584 0.223 0.000 1.076 176 A CA 0.111 52.302 52.037 0.256 0.000 0.773 176 A CB 0.296 19.467 19.000 0.285 0.000 1.010 176 A HN 0.444 nan 8.150 nan 0.000 0.493 177 V N 4.376 124.402 119.914 0.186 0.000 2.655 177 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 177 V C -0.734 175.364 176.094 0.007 0.000 1.082 177 V CA -0.698 61.656 62.300 0.090 0.000 0.899 177 V CB 1.574 33.441 31.823 0.073 0.000 1.014 177 V HN 0.960 nan 8.190 nan 0.000 0.429 178 L N 4.121 125.256 121.223 -0.147 0.000 2.278 178 L HA 0.661 5.001 4.340 -0.000 0.000 0.287 178 L C -0.082 176.691 176.870 -0.162 0.000 1.072 178 L CA 0.204 54.854 54.840 -0.317 0.000 0.819 178 L CB 0.821 42.486 42.059 -0.655 0.000 1.176 178 L HN 0.700 nan 8.230 nan 0.000 0.435 179 Q N 4.245 123.983 119.800 -0.102 0.000 2.372 179 Q HA 0.436 4.776 4.340 -0.000 0.000 0.259 179 Q C -0.180 175.785 176.000 -0.060 0.000 0.993 179 Q CA 0.282 56.052 55.803 -0.056 0.000 0.854 179 Q CB 1.376 30.104 28.738 -0.017 0.000 1.231 179 Q HN 1.153 nan 8.270 nan 0.000 0.462 184 L N 1.433 122.614 121.223 -0.070 0.000 2.439 184 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 184 L C -0.029 176.744 176.870 -0.161 0.000 1.153 184 L CA -0.500 54.347 54.840 0.012 0.000 0.808 184 L CB 0.260 42.351 42.059 0.054 0.000 1.126 184 L HN -0.063 nan 8.230 nan 0.000 0.460 185 Y N -0.452 119.684 120.300 -0.273 0.000 2.374 185 Y HA 0.420 4.970 4.550 0.000 0.000 0.322 185 Y C 0.495 176.265 175.900 -0.217 0.000 1.275 185 Y CA -0.376 57.475 58.100 -0.414 0.000 1.307 185 Y CB 1.586 39.454 38.460 -0.986 0.000 1.282 185 Y HN 0.427 nan 8.280 nan 0.000 0.509 186 T N 2.897 117.528 114.554 0.129 0.000 2.906 186 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 186 T C -1.688 173.191 174.700 0.298 0.000 1.061 186 T CA -0.726 61.514 62.100 0.233 0.000 1.000 186 T CB 1.615 70.569 68.868 0.144 0.000 1.103 186 T HN 0.564 nan 8.240 nan 0.000 0.486 187 L N 1.833 123.239 121.223 0.305 0.000 2.612 187 L HA 0.764 5.104 4.340 -0.000 0.000 0.256 187 L C -1.293 175.718 176.870 0.235 0.000 0.949 187 L CA -0.339 54.667 54.840 0.277 0.000 0.867 187 L CB 1.956 44.197 42.059 0.303 0.000 1.417 187 L HN 0.827 nan 8.230 nan 0.000 0.414 188 S N 1.752 117.628 115.700 0.293 0.000 2.569 188 S HA 0.858 5.328 4.470 -0.000 0.000 0.280 188 S C -0.993 173.839 174.600 0.387 0.000 1.111 188 S CA -0.670 57.718 58.200 0.314 0.000 0.887 188 S CB 1.910 65.299 63.200 0.316 0.000 1.095 188 S HN 0.721 nan 8.310 nan 0.000 0.476 189 S N 0.728 116.648 115.700 0.366 0.000 2.536 189 S HA 0.821 5.290 4.470 -0.000 0.000 0.287 189 S C -0.933 173.945 174.600 0.464 0.000 1.101 189 S CA -0.525 57.900 58.200 0.375 0.000 0.950 189 S CB 1.354 64.811 63.200 0.429 0.000 1.056 189 S HN 1.284 nan 8.310 nan 0.000 0.481 190 S N 2.290 118.135 115.700 0.242 0.000 2.513 190 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 190 S C -0.824 173.585 174.600 -0.319 0.000 1.087 190 S CA -0.715 57.513 58.200 0.048 0.000 1.012 190 S CB 1.518 64.810 63.200 0.153 0.000 1.044 190 S HN 0.701 nan 8.310 nan 0.000 0.485 191 V N 1.779 121.279 119.914 -0.689 0.000 2.815 191 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 191 V C -0.776 175.103 176.094 -0.358 0.000 1.064 191 V CA -0.246 61.626 62.300 -0.713 0.000 0.952 191 V CB 2.337 33.386 31.823 -1.291 0.000 1.020 191 V HN 1.111 nan 8.190 nan 0.000 0.439 192 T N 5.436 119.852 114.554 -0.230 0.000 2.809 192 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 192 T C -0.410 174.221 174.700 -0.116 0.000 1.015 192 T CA -0.256 61.769 62.100 -0.126 0.000 0.954 192 T CB 1.062 69.897 68.868 -0.055 0.000 0.950 192 T HN 0.873 nan 8.240 nan 0.000 0.450 193 V N 1.995 121.852 119.914 -0.095 0.000 3.193 193 V HA 0.814 4.934 4.120 -0.000 0.000 0.320 193 V C -2.819 173.251 176.094 -0.041 0.000 1.112 193 V CA -3.263 58.996 62.300 -0.068 0.000 1.026 193 V CB 0.934 32.720 31.823 -0.061 0.000 1.128 193 V HN 0.419 nan 8.190 nan 0.000 0.452 194 P HA 0.281 nan 4.420 nan 0.000 0.271 194 P C 0.633 177.926 177.300 -0.013 0.000 1.216 194 P CA 0.091 63.180 63.100 -0.018 0.000 0.776 194 P CB 0.887 32.578 31.700 -0.014 0.000 0.881 195 S N -0.074 115.621 115.700 -0.008 0.000 2.465 195 S HA -0.075 4.395 4.470 -0.000 0.000 0.241 195 S C 0.974 175.574 174.600 -0.000 0.000 1.000 195 S CA 0.917 59.115 58.200 -0.004 0.000 0.964 195 S CB -0.571 62.628 63.200 -0.002 0.000 0.763 195 S HN 0.643 nan 8.310 nan 0.000 0.512 203 S N 0.465 116.175 115.700 0.016 0.000 2.356 203 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 203 S C 0.781 175.392 174.600 0.017 0.000 1.032 203 S CA 1.078 59.287 58.200 0.015 0.000 1.005 203 S CB -0.007 63.199 63.200 0.011 0.000 0.867 203 S HN 0.364 nan 8.310 nan 0.000 0.449 204 E N 1.722 121.934 120.200 0.019 0.000 2.222 204 E HA 0.338 4.688 4.350 -0.000 0.000 0.272 204 E C -0.044 176.575 176.600 0.032 0.000 0.982 204 E CA -0.335 56.079 56.400 0.023 0.000 0.842 204 E CB 0.904 30.616 29.700 0.021 0.000 1.144 204 E HN 0.332 nan 8.360 nan 0.000 0.397 205 T N -1.744 112.832 114.554 0.037 0.000 2.904 205 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 205 T C 0.264 175.007 174.700 0.072 0.000 1.018 205 T CA -0.747 61.383 62.100 0.049 0.000 1.075 205 T CB 0.806 69.698 68.868 0.041 0.000 0.986 205 T HN 0.135 nan 8.240 nan 0.000 0.523 206 V N 2.310 122.286 119.914 0.104 0.000 2.577 206 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 206 V C -0.086 176.128 176.094 0.199 0.000 1.042 206 V CA -0.740 61.663 62.300 0.172 0.000 0.872 206 V CB 2.089 34.028 31.823 0.193 0.000 0.998 206 V HN 1.206 nan 8.190 nan 0.000 0.423 207 T N 2.731 117.392 114.554 0.178 0.000 2.885 207 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 207 T C -0.613 174.033 174.700 -0.090 0.000 1.019 207 T CA -0.443 61.686 62.100 0.048 0.000 1.010 207 T CB 1.669 70.538 68.868 0.002 0.000 1.022 207 T HN 0.760 nan 8.240 nan 0.000 0.466 208 c N 3.824 122.218 118.600 -0.343 0.000 2.281 208 c HA 0.583 5.153 4.570 -0.000 0.000 0.323 208 c C -0.555 173.260 174.090 -0.459 0.000 1.270 208 c CA -0.806 55.054 56.329 -0.783 0.000 1.559 208 c CB -1.612 40.375 42.510 -0.872 0.000 2.239 208 c HN 0.938 nan 8.230 nan 0.000 0.488 209 N N 4.160 122.603 118.700 -0.428 0.000 2.511 209 N HA 0.488 5.228 4.740 -0.000 0.000 0.249 209 N C -0.827 174.537 175.510 -0.243 0.000 0.971 209 N CA -0.375 52.523 53.050 -0.254 0.000 0.938 209 N CB 1.861 40.245 38.487 -0.172 0.000 1.131 209 N HN 0.588 nan 8.380 nan 0.000 0.505 210 V N 1.214 121.001 119.914 -0.212 0.000 2.495 210 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 210 V C -0.795 175.213 176.094 -0.143 0.000 1.031 210 V CA -0.619 61.567 62.300 -0.191 0.000 0.871 210 V CB 1.158 32.847 31.823 -0.223 0.000 0.988 210 V HN 0.657 nan 8.190 nan 0.000 0.432 211 A N 4.971 127.721 122.820 -0.117 0.000 2.330 211 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 211 A C -0.594 176.970 177.584 -0.034 0.000 1.155 211 A CA -0.559 51.435 52.037 -0.071 0.000 0.803 211 A CB 0.718 19.680 19.000 -0.064 0.000 1.208 211 A HN 1.170 nan 8.150 nan 0.000 0.477 212 H N 4.255 123.248 119.070 -0.129 0.000 2.645 212 H HA 0.279 4.835 4.556 -0.000 0.000 0.257 212 H C -2.192 173.091 175.328 -0.076 0.000 1.269 212 H CA -2.065 53.905 56.048 -0.131 0.000 1.409 212 H CB 1.344 31.029 29.762 -0.127 0.000 1.434 212 H HN 0.408 nan 8.280 nan 0.000 0.505 213 P HA -0.204 nan 4.420 nan 0.000 0.215 213 P C 1.462 178.620 177.300 -0.236 0.000 1.157 213 P CA 1.994 64.999 63.100 -0.158 0.000 0.874 213 P CB 0.200 31.831 31.700 -0.115 0.000 0.790 214 A N -0.251 122.333 122.820 -0.394 0.000 1.986 214 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 214 A C 2.145 179.583 177.584 -0.243 0.000 1.171 214 A CA 2.453 54.297 52.037 -0.323 0.000 0.640 214 A CB -1.410 17.374 19.000 -0.360 0.000 0.811 214 A HN 0.389 nan 8.150 nan 0.000 0.451 215 S N -2.778 112.743 115.700 -0.299 0.000 2.523 215 S HA 0.296 4.766 4.470 -0.000 0.000 0.217 215 S C 0.580 175.165 174.600 -0.025 0.000 0.996 215 S CA 0.679 58.843 58.200 -0.059 0.000 0.921 215 S CB -0.045 63.224 63.200 0.115 0.000 0.829 215 S HN 0.799 nan 8.310 nan 0.000 0.495 216 S N 0.990 116.655 115.700 -0.057 0.000 3.783 216 S HA -0.112 4.358 4.470 -0.000 0.000 0.360 216 S C -0.254 174.342 174.600 -0.007 0.000 1.006 216 S CA 0.814 58.995 58.200 -0.031 0.000 1.115 216 S CB -2.182 61.004 63.200 -0.024 0.000 0.893 216 S HN 0.762 nan 8.310 nan 0.000 0.475 217 T N 1.997 116.558 114.554 0.012 0.000 2.840 217 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 217 T C -0.332 174.363 174.700 -0.007 0.000 0.991 217 T CA -0.707 61.401 62.100 0.013 0.000 0.964 217 T CB 1.584 70.477 68.868 0.042 0.000 0.954 217 T HN 0.187 nan 8.240 nan 0.000 0.438 218 K N 2.334 122.716 120.400 -0.030 0.000 2.413 218 K HA 0.668 4.987 4.320 -0.000 0.000 0.257 218 K C -1.204 175.358 176.600 -0.064 0.000 0.946 218 K CA -0.776 55.479 56.287 -0.052 0.000 0.823 218 K CB 2.321 34.791 32.500 -0.049 0.000 1.109 218 K HN 0.293 nan 8.250 nan 0.000 0.427 219 V N 2.991 122.852 119.914 -0.089 0.000 2.448 219 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 219 V C -0.912 175.114 176.094 -0.113 0.000 1.025 219 V CA -0.880 61.362 62.300 -0.096 0.000 0.859 219 V CB 1.744 33.498 31.823 -0.116 0.000 0.988 219 V HN 0.675 nan 8.190 nan 0.000 0.431 220 D N 4.445 124.790 120.400 -0.093 0.000 2.280 220 D HA 0.479 5.119 4.640 -0.000 0.000 0.236 220 D C -0.187 176.061 176.300 -0.086 0.000 1.082 220 D CA -0.394 53.546 54.000 -0.100 0.000 0.834 220 D CB 1.307 42.063 40.800 -0.073 0.000 1.100 220 D HN 0.194 nan 8.370 nan 0.000 0.486 221 K N 1.905 122.240 120.400 -0.109 0.000 2.221 221 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 221 K C -0.248 176.321 176.600 -0.051 0.000 0.944 221 K CA -0.948 55.296 56.287 -0.072 0.000 0.823 221 K CB 2.196 34.649 32.500 -0.079 0.000 1.113 221 K HN 0.099 nan 8.250 nan 0.000 0.431 222 K N 2.543 122.938 120.400 -0.008 0.000 2.130 222 K HA 0.405 4.725 4.320 -0.000 0.000 0.268 222 K C 0.190 176.822 176.600 0.053 0.000 0.983 222 K CA -0.537 55.764 56.287 0.023 0.000 0.893 222 K CB 0.607 33.120 32.500 0.023 0.000 1.066 222 K HN 0.362 nan 8.250 nan 0.000 0.450 227 P HA 0.239 nan 4.420 nan 0.000 0.262 227 P C -0.561 176.757 177.300 0.029 0.000 1.182 227 P CA 0.290 63.410 63.100 0.033 0.000 0.761 227 P CB 0.869 32.584 31.700 0.026 0.000 0.795 228 R N 0.000 120.517 120.500 0.029 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.115 56.100 0.025 0.000 0.921 228 R CB 0.000 30.317 30.300 0.028 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535