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 2d2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.077 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 G N 1.164 110.015 108.800 0.084 0.000 2.901 2 G HA2 0.030 3.990 3.960 0.000 0.000 0.654 2 G HA3 0.030 3.990 3.960 0.000 0.000 0.654 2 G C -1.051 173.982 174.900 0.222 0.000 1.550 2 G CA 0.094 45.260 45.100 0.110 0.000 0.978 2 G HN 1.469 nan 8.290 nan 0.000 0.566 3 F N 1.657 121.599 119.950 -0.014 0.000 2.915 3 F HA 0.578 5.105 4.527 0.000 0.000 0.350 3 F C 0.126 175.954 175.800 0.047 0.000 1.248 3 F CA -0.884 57.097 58.000 -0.031 0.000 1.084 3 F CB 1.295 40.223 39.000 -0.120 0.000 1.391 3 F HN 0.567 nan 8.300 nan 0.000 0.548 4 R N 2.931 123.324 120.500 -0.178 0.000 2.732 4 R HA 0.345 4.685 4.340 0.000 0.000 0.278 4 R C -0.509 175.851 176.300 0.100 0.000 0.976 4 R CA -1.107 54.992 56.100 -0.002 0.000 0.963 4 R CB 2.000 32.282 30.300 -0.031 0.000 1.150 4 R HN 0.571 nan 8.270 nan 0.000 0.478 5 K N 2.795 123.315 120.400 0.200 0.000 2.110 5 K HA 0.103 4.423 4.320 0.000 0.000 0.260 5 K C -0.052 176.475 176.600 -0.121 0.000 1.126 5 K CA 0.079 56.355 56.287 -0.019 0.000 1.005 5 K CB 0.123 32.519 32.500 -0.174 0.000 1.336 5 K HN 0.414 nan 8.250 nan 0.000 0.369 6 M N 3.344 122.858 119.600 -0.143 0.000 2.185 6 M HA 0.251 4.731 4.480 0.000 0.000 0.357 6 M C -0.654 175.475 176.300 -0.285 0.000 1.260 6 M CA -0.059 55.123 55.300 -0.196 0.000 1.124 6 M CB 1.001 33.467 32.600 -0.224 0.000 1.600 6 M HN 0.617 nan 8.290 nan 0.000 0.467 7 A N 4.200 126.886 122.820 -0.223 0.000 2.311 7 A HA 0.738 5.058 4.320 0.000 0.000 0.334 7 A C -1.021 176.430 177.584 -0.222 0.000 1.139 7 A CA -0.704 51.192 52.037 -0.235 0.000 0.830 7 A CB 0.577 19.525 19.000 -0.087 0.000 1.234 7 A HN 0.769 nan 8.150 nan 0.000 0.483 8 F N 0.597 120.509 119.950 -0.064 0.000 2.444 8 F HA 0.350 4.877 4.527 0.000 0.000 0.331 8 F C -1.767 174.133 175.800 0.166 0.000 1.167 8 F CA -1.229 56.798 58.000 0.044 0.000 1.262 8 F CB 0.104 39.143 39.000 0.064 0.000 1.196 8 F HN 0.277 nan 8.300 nan 0.000 0.583 9 P HA 0.025 nan 4.420 nan 0.000 0.266 9 P C 0.186 177.675 177.300 0.315 0.000 1.215 9 P CA 0.243 63.493 63.100 0.250 0.000 0.763 9 P CB 0.668 32.475 31.700 0.178 0.000 0.806 10 S N 1.927 117.783 115.700 0.260 0.000 2.561 10 S HA -0.022 4.448 4.470 0.000 0.000 0.225 10 S C 2.125 176.714 174.600 -0.019 0.000 0.977 10 S CA 0.571 58.867 58.200 0.160 0.000 0.926 10 S CB -1.055 62.251 63.200 0.177 0.000 0.769 10 S HN 0.470 nan 8.310 nan 0.000 0.533 11 G N 2.903 111.720 108.800 0.029 0.000 2.649 11 G HA2 -0.322 3.639 3.960 0.000 0.000 0.220 11 G HA3 -0.322 3.639 3.960 0.000 0.000 0.220 11 G C 1.450 176.325 174.900 -0.041 0.000 1.189 11 G CA 1.188 46.289 45.100 0.002 0.000 0.777 11 G HN 0.599 nan 8.290 nan 0.000 0.602 12 K N -0.180 120.185 120.400 -0.059 0.000 2.280 12 K HA 0.045 4.365 4.320 0.000 0.000 0.202 12 K C 2.416 178.948 176.600 -0.113 0.000 1.047 12 K CA 0.794 57.036 56.287 -0.075 0.000 0.942 12 K CB -0.009 32.452 32.500 -0.065 0.000 0.739 12 K HN 0.315 nan 8.250 nan 0.000 0.457 13 V N 1.319 121.098 119.914 -0.225 0.000 2.725 13 V HA -0.116 4.005 4.120 0.000 0.000 0.247 13 V C 1.742 177.769 176.094 -0.113 0.000 1.058 13 V CA 1.240 63.410 62.300 -0.217 0.000 1.080 13 V CB -0.192 31.263 31.823 -0.613 0.000 0.713 13 V HN 0.284 nan 8.190 nan 0.000 0.465 14 E N 1.216 121.361 120.200 -0.092 0.000 2.110 14 E HA -0.147 4.204 4.350 0.000 0.000 0.193 14 E C 2.148 178.739 176.600 -0.016 0.000 0.988 14 E CA 1.270 57.649 56.400 -0.036 0.000 0.804 14 E CB -0.417 29.273 29.700 -0.016 0.000 0.745 14 E HN 0.604 nan 8.360 nan 0.000 0.458 15 G N 0.051 108.833 108.800 -0.031 0.000 2.807 15 G HA2 -0.147 3.813 3.960 0.000 0.000 0.207 15 G HA3 -0.147 3.813 3.960 0.000 0.000 0.207 15 G C 0.931 175.799 174.900 -0.053 0.000 1.151 15 G CA 0.355 45.436 45.100 -0.032 0.000 0.800 15 G HN 0.275 nan 8.290 nan 0.000 0.523 16 C N -0.357 118.925 119.300 -0.030 0.000 3.642 16 C HA 0.432 4.892 4.460 0.000 0.000 0.305 16 C C 0.450 175.474 174.990 0.056 0.000 1.492 16 C CA -0.923 58.079 59.018 -0.027 0.000 1.809 16 C CB -0.446 27.234 27.740 -0.100 0.000 2.639 16 C HN 0.249 nan 8.230 nan 0.000 0.672 17 M N 2.801 122.428 119.600 0.044 0.000 2.185 17 M HA 0.468 4.948 4.480 0.000 0.000 0.357 17 M C -0.062 176.289 176.300 0.084 0.000 1.260 17 M CA 0.385 55.707 55.300 0.038 0.000 1.124 17 M CB 0.499 33.103 32.600 0.006 0.000 1.600 17 M HN 0.281 nan 8.290 nan 0.000 0.467 18 V N 1.403 121.352 119.914 0.058 0.000 3.167 18 V HA 0.640 4.760 4.120 0.000 0.000 0.310 18 V C -0.939 175.151 176.094 -0.008 0.000 1.207 18 V CA -1.074 61.245 62.300 0.031 0.000 1.059 18 V CB 2.142 33.963 31.823 -0.004 0.000 1.079 18 V HN 0.817 nan 8.190 nan 0.000 0.446 19 Q N 0.316 120.102 119.800 -0.023 0.000 2.245 19 Q HA 0.769 5.109 4.340 0.000 0.000 0.256 19 Q C -1.767 174.214 176.000 -0.031 0.000 0.942 19 Q CA -0.649 55.145 55.803 -0.015 0.000 0.896 19 Q CB 2.131 30.868 28.738 -0.001 0.000 1.272 19 Q HN 0.777 nan 8.270 nan 0.000 0.442 20 V N 2.963 122.870 119.914 -0.012 0.000 2.525 20 V HA 0.454 4.575 4.120 0.000 0.000 0.299 20 V C -0.785 175.336 176.094 0.046 0.000 1.034 20 V CA -0.454 61.847 62.300 0.002 0.000 0.863 20 V CB 2.226 34.033 31.823 -0.025 0.000 0.999 20 V HN 0.849 nan 8.190 nan 0.000 0.423 21 T N 3.570 118.162 114.554 0.064 0.000 2.861 21 T HA 0.514 4.864 4.350 0.000 0.000 0.287 21 T C -1.083 173.654 174.700 0.061 0.000 1.003 21 T CA -0.375 61.760 62.100 0.059 0.000 0.977 21 T CB 1.579 70.461 68.868 0.024 0.000 0.996 21 T HN 0.738 nan 8.240 nan 0.000 0.448 22 C N 2.850 122.170 119.300 0.033 0.000 2.535 22 C HA 0.781 5.241 4.460 0.000 0.000 0.319 22 C C 1.322 176.271 174.990 -0.069 0.000 1.171 22 C CA 0.940 59.908 59.018 -0.083 0.000 1.394 22 C CB -0.235 27.479 27.740 -0.043 0.000 1.990 22 C HN 1.266 nan 8.230 nan 0.000 0.466 23 G N 4.459 113.191 108.800 -0.113 0.000 2.651 23 G HA2 -0.318 3.642 3.960 0.000 0.000 0.315 23 G HA3 -0.318 3.642 3.960 0.000 0.000 0.315 23 G C 0.974 175.854 174.900 -0.033 0.000 1.258 23 G CA 1.041 46.098 45.100 -0.071 0.000 1.002 23 G HN 1.455 nan 8.290 nan 0.000 0.551 24 T N 0.646 115.192 114.554 -0.013 0.000 3.105 24 T HA 0.450 4.800 4.350 0.000 0.000 0.253 24 T C 0.759 175.472 174.700 0.022 0.000 1.047 24 T CA 1.401 63.502 62.100 0.002 0.000 0.944 24 T CB -0.358 68.511 68.868 0.002 0.000 1.016 24 T HN 0.640 nan 8.240 nan 0.000 0.544 25 T N 2.329 116.902 114.554 0.032 0.000 2.771 25 T HA 0.512 4.862 4.350 0.000 0.000 0.291 25 T C -0.476 174.266 174.700 0.071 0.000 0.954 25 T CA -0.167 61.971 62.100 0.064 0.000 1.045 25 T CB 1.367 70.289 68.868 0.091 0.000 0.917 25 T HN 0.096 nan 8.240 nan 0.000 0.484 26 T N 4.730 119.331 114.554 0.078 0.000 2.881 26 T HA 0.688 5.039 4.350 0.000 0.000 0.290 26 T C -1.000 173.752 174.700 0.086 0.000 1.000 26 T CA -0.733 61.410 62.100 0.072 0.000 0.978 26 T CB 0.938 69.840 68.868 0.057 0.000 0.997 26 T HN 0.497 nan 8.240 nan 0.000 0.443 27 L N 0.581 121.843 121.223 0.065 0.000 2.801 27 L HA 0.712 5.053 4.340 0.000 0.000 0.264 27 L C -0.698 176.177 176.870 0.008 0.000 1.086 27 L CA -1.213 53.660 54.840 0.054 0.000 0.920 27 L CB 0.511 42.611 42.059 0.068 0.000 1.529 27 L HN 0.298 nan 8.230 nan 0.000 0.399 28 N N -0.257 118.433 118.700 -0.016 0.000 2.424 28 N HA 0.663 5.404 4.740 0.000 0.000 0.257 28 N C -0.228 175.246 175.510 -0.060 0.000 1.250 28 N CA 0.373 53.400 53.050 -0.037 0.000 0.946 28 N CB 1.304 39.757 38.487 -0.056 0.000 1.175 28 N HN 1.021 nan 8.380 nan 0.000 0.477 29 G N -0.490 108.279 108.800 -0.051 0.000 2.690 29 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 29 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 29 G C -1.489 173.393 174.900 -0.030 0.000 1.403 29 G CA -0.573 44.493 45.100 -0.057 0.000 0.864 29 G HN 0.383 nan 8.290 nan 0.000 0.480 30 L N 0.578 121.794 121.223 -0.012 0.000 2.296 30 L HA 0.587 4.927 4.340 0.000 0.000 0.286 30 L C -1.308 175.650 176.870 0.147 0.000 1.023 30 L CA -0.970 53.850 54.840 -0.033 0.000 0.812 30 L CB 1.656 43.569 42.059 -0.243 0.000 1.223 30 L HN 0.643 nan 8.230 nan 0.000 0.421 31 W N 7.612 128.852 121.300 -0.099 0.000 2.338 31 W HA 0.551 5.211 4.660 0.000 0.000 0.315 31 W C -1.987 174.478 176.519 -0.090 0.000 1.005 31 W CA -1.136 56.163 57.345 -0.077 0.000 1.380 31 W CB 0.681 30.098 29.460 -0.071 0.000 1.235 31 W HN 0.172 nan 8.180 nan 0.000 0.409 32 L N 8.124 129.302 121.223 -0.076 0.000 2.325 32 L HA 0.334 4.674 4.340 0.000 0.000 0.281 32 L C 0.505 177.276 176.870 -0.165 0.000 1.004 32 L CA -0.718 53.941 54.840 -0.301 0.000 0.823 32 L CB 1.545 43.295 42.059 -0.515 0.000 1.236 32 L HN 0.446 nan 8.230 nan 0.000 0.415 33 D N 1.909 122.161 120.400 -0.248 0.000 3.845 33 D HA -0.270 4.370 4.640 0.000 0.000 0.144 33 D C 0.368 176.689 176.300 0.035 0.000 0.889 33 D CA 2.136 56.086 54.000 -0.085 0.000 1.096 33 D CB -0.250 40.580 40.800 0.049 0.000 0.515 33 D HN 0.950 nan 8.370 nan 0.000 0.525 34 D N 0.762 121.241 120.400 0.132 0.000 2.587 34 D HA 0.211 4.851 4.640 0.000 0.000 0.233 34 D C -0.405 175.998 176.300 0.171 0.000 1.213 34 D CA 0.067 54.196 54.000 0.214 0.000 0.827 34 D CB -0.003 40.874 40.800 0.128 0.000 1.006 34 D HN 0.138 nan 8.370 nan 0.000 0.490 35 T N -0.718 113.949 114.554 0.188 0.000 2.909 35 T HA 0.517 4.867 4.350 0.000 0.000 0.299 35 T C -0.794 173.908 174.700 0.003 0.000 1.073 35 T CA -0.659 61.445 62.100 0.006 0.000 0.999 35 T CB 2.474 71.276 68.868 -0.110 0.000 1.098 35 T HN -0.113 nan 8.240 nan 0.000 0.477 36 V N 3.164 122.939 119.914 -0.232 0.000 2.483 36 V HA 0.467 4.587 4.120 0.000 0.000 0.297 36 V C -1.338 174.512 176.094 -0.407 0.000 1.027 36 V CA -0.979 61.208 62.300 -0.188 0.000 0.855 36 V CB 0.847 32.571 31.823 -0.164 0.000 0.995 36 V HN 0.829 nan 8.190 nan 0.000 0.424 37 Y N 3.378 123.616 120.300 -0.103 0.000 2.387 37 Y HA 0.750 5.300 4.550 0.000 0.000 0.330 37 Y C 0.525 176.306 175.900 -0.197 0.000 1.133 37 Y CA -0.538 57.465 58.100 -0.161 0.000 1.152 37 Y CB 1.823 40.159 38.460 -0.206 0.000 1.215 37 Y HN 0.896 nan 8.280 nan 0.000 0.466 38 C N 0.415 119.662 119.300 -0.087 0.000 3.303 38 C HA 0.472 4.932 4.460 0.000 0.000 0.340 38 C C -3.200 171.638 174.990 -0.254 0.000 1.274 38 C CA -2.454 56.457 59.018 -0.179 0.000 1.234 38 C CB 1.391 29.032 27.740 -0.164 0.000 1.532 38 C HN 0.527 nan 8.230 nan 0.000 0.483 39 P HA 0.177 nan 4.420 nan 0.000 0.261 39 P C 0.982 178.051 177.300 -0.385 0.000 1.203 39 P CA 0.293 62.999 63.100 -0.655 0.000 0.767 39 P CB 0.403 31.243 31.700 -1.434 0.000 0.785 40 R N 4.668 125.082 120.500 -0.144 0.000 2.261 40 R HA -0.216 4.125 4.340 0.000 0.000 0.236 40 R C 1.461 177.901 176.300 0.233 0.000 1.141 40 R CA 1.520 57.628 56.100 0.014 0.000 1.001 40 R CB -1.054 29.241 30.300 -0.009 0.000 0.866 40 R HN 0.631 nan 8.270 nan 0.000 0.468 41 H N -0.150 119.083 119.070 0.272 0.000 2.566 41 H HA 0.063 4.619 4.556 0.000 0.000 0.277 41 H C 1.422 176.881 175.328 0.218 0.000 1.046 41 H CA 0.438 56.718 56.048 0.386 0.000 1.172 41 H CB 0.187 30.151 29.762 0.337 0.000 1.319 41 H HN 0.174 nan 8.280 nan 0.000 0.621 42 V N 1.985 122.057 119.914 0.262 0.000 2.719 42 V HA -0.130 3.990 4.120 0.000 0.000 0.252 42 V C 2.213 178.438 176.094 0.219 0.000 1.065 42 V CA 1.060 63.498 62.300 0.230 0.000 1.086 42 V CB -0.419 31.489 31.823 0.141 0.000 0.700 42 V HN 0.639 nan 8.190 nan 0.000 0.467 43 I N -1.695 119.026 120.570 0.252 0.000 3.428 43 I HA 0.118 4.288 4.170 0.000 0.000 0.286 43 I C 0.876 177.045 176.117 0.087 0.000 1.287 43 I CA -0.066 61.335 61.300 0.168 0.000 1.396 43 I CB -1.000 37.134 38.000 0.224 0.000 1.062 43 I HN 0.137 nan 8.210 nan 0.000 0.471 44 C N 3.676 123.051 119.300 0.125 0.000 2.624 44 C HA 0.288 4.748 4.460 0.000 0.000 0.397 44 C C 1.576 176.579 174.990 0.021 0.000 1.331 44 C CA -0.263 58.776 59.018 0.034 0.000 1.716 44 C CB -0.675 27.106 27.740 0.068 0.000 2.452 44 C HN 0.597 nan 8.230 nan 0.000 0.586 45 T N 1.614 116.157 114.554 -0.018 0.000 2.748 45 T HA 0.390 4.740 4.350 0.000 0.000 0.304 45 T C 1.212 175.906 174.700 -0.011 0.000 1.041 45 T CA 0.061 62.152 62.100 -0.016 0.000 1.033 45 T CB 0.766 69.616 68.868 -0.030 0.000 0.995 45 T HN 0.795 nan 8.240 nan 0.000 0.536 46 A N 2.232 125.048 122.820 -0.006 0.000 1.862 46 A HA -0.181 4.139 4.320 0.000 0.000 0.214 46 A C 2.323 179.900 177.584 -0.011 0.000 1.228 46 A CA 1.937 53.972 52.037 -0.003 0.000 0.665 46 A CB -1.307 17.692 19.000 -0.002 0.000 0.845 46 A HN 1.057 nan 8.150 nan 0.000 0.459 47 E N 0.153 120.345 120.200 -0.014 0.000 2.284 47 E HA -0.264 4.087 4.350 0.000 0.000 0.200 47 E C 0.852 177.437 176.600 -0.026 0.000 1.008 47 E CA 1.690 58.080 56.400 -0.017 0.000 0.829 47 E CB -0.922 28.768 29.700 -0.017 0.000 0.744 47 E HN 0.572 nan 8.360 nan 0.000 0.491 48 D N -0.184 120.195 120.400 -0.036 0.000 2.371 48 D HA -0.009 4.631 4.640 0.000 0.000 0.221 48 D C 1.404 177.665 176.300 -0.064 0.000 0.986 48 D CA 0.407 54.371 54.000 -0.060 0.000 0.899 48 D CB 0.038 40.789 40.800 -0.083 0.000 0.902 48 D HN 0.172 nan 8.370 nan 0.000 0.530 49 M N -0.273 119.306 119.600 -0.034 0.000 2.506 49 M HA 0.028 4.508 4.480 0.000 0.000 0.260 49 M C 1.964 178.261 176.300 -0.005 0.000 1.104 49 M CA 0.380 55.671 55.300 -0.015 0.000 1.112 49 M CB -0.348 32.247 32.600 -0.008 0.000 1.401 49 M HN 0.086 nan 8.290 nan 0.000 0.473 50 L N -0.066 121.150 121.223 -0.012 0.000 2.017 50 L HA -0.135 4.205 4.340 0.000 0.000 0.208 50 L C 0.877 177.746 176.870 -0.002 0.000 1.073 50 L CA 1.102 55.939 54.840 -0.005 0.000 0.745 50 L CB -0.606 41.448 42.059 -0.008 0.000 0.894 50 L HN 0.353 nan 8.230 nan 0.000 0.432 51 N N -0.616 118.076 118.700 -0.014 0.000 2.785 51 N HA 0.167 4.907 4.740 0.000 0.000 0.224 51 N C -2.725 172.760 175.510 -0.042 0.000 1.448 51 N CA -1.131 51.913 53.050 -0.010 0.000 0.748 51 N CB 0.730 39.214 38.487 -0.006 0.000 1.385 51 N HN -0.108 nan 8.380 nan 0.000 0.538 52 P HA 0.189 nan 4.420 nan 0.000 0.276 52 P C -0.922 176.244 177.300 -0.223 0.000 1.230 52 P CA -0.213 62.744 63.100 -0.238 0.000 0.776 52 P CB 0.879 32.294 31.700 -0.474 0.000 0.888 53 N N 2.695 121.281 118.700 -0.190 0.000 2.678 53 N HA 0.071 4.811 4.740 0.000 0.000 0.231 53 N C 0.761 176.216 175.510 -0.092 0.000 1.038 53 N CA -0.366 52.644 53.050 -0.066 0.000 0.932 53 N CB -0.009 38.463 38.487 -0.025 0.000 1.176 53 N HN 0.250 nan 8.380 nan 0.000 0.511 54 Y N 1.643 121.972 120.300 0.049 0.000 2.114 54 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 54 Y C 2.065 178.000 175.900 0.058 0.000 1.165 54 Y CA 1.405 59.543 58.100 0.063 0.000 1.148 54 Y CB 0.169 38.673 38.460 0.073 0.000 0.972 54 Y HN 0.483 nan 8.280 nan 0.000 0.504 55 E N 0.013 120.327 120.200 0.190 0.000 2.097 55 E HA -0.257 4.094 4.350 0.000 0.000 0.196 55 E C 1.649 178.298 176.600 0.082 0.000 1.000 55 E CA 1.711 58.183 56.400 0.120 0.000 0.804 55 E CB -0.557 29.195 29.700 0.086 0.000 0.740 55 E HN 0.549 nan 8.360 nan 0.000 0.454 56 D N 0.464 120.896 120.400 0.053 0.000 2.103 56 D HA -0.036 4.604 4.640 0.000 0.000 0.199 56 D C 2.182 178.491 176.300 0.016 0.000 0.978 56 D CA 0.620 54.635 54.000 0.024 0.000 0.829 56 D CB -0.021 40.781 40.800 0.003 0.000 0.981 56 D HN 0.037 nan 8.370 nan 0.000 0.464 57 L N 0.007 121.226 121.223 -0.006 0.000 2.131 57 L HA -0.115 4.225 4.340 0.000 0.000 0.210 57 L C 2.259 179.152 176.870 0.038 0.000 1.092 57 L CA 0.377 55.206 54.840 -0.019 0.000 0.759 57 L CB -0.324 41.680 42.059 -0.091 0.000 0.903 57 L HN 0.201 nan 8.230 nan 0.000 0.435 58 L N -0.082 121.203 121.223 0.103 0.000 2.095 58 L HA -0.101 4.240 4.340 0.000 0.000 0.204 58 L C 2.229 179.187 176.870 0.147 0.000 1.080 58 L CA 1.327 56.268 54.840 0.168 0.000 0.759 58 L CB -0.274 41.921 42.059 0.227 0.000 0.914 58 L HN 0.072 nan 8.230 nan 0.000 0.439 59 I N -0.500 120.135 120.570 0.109 0.000 2.423 59 I HA -0.304 3.866 4.170 0.000 0.000 0.254 59 I C 1.859 178.013 176.117 0.062 0.000 1.151 59 I CA 1.106 62.462 61.300 0.094 0.000 1.421 59 I CB -0.091 37.945 38.000 0.060 0.000 1.079 59 I HN 0.285 nan 8.210 nan 0.000 0.431 60 R N 0.636 121.153 120.500 0.028 0.000 2.328 60 R HA 0.034 4.374 4.340 0.000 0.000 0.206 60 R C -0.110 176.156 176.300 -0.056 0.000 0.990 60 R CA 0.230 56.323 56.100 -0.011 0.000 1.085 60 R CB 0.034 30.320 30.300 -0.023 0.000 0.998 60 R HN 0.144 nan 8.270 nan 0.000 0.484 61 K N 0.214 120.582 120.400 -0.053 0.000 2.346 61 K HA 0.416 4.736 4.320 0.000 0.000 0.238 61 K C 0.048 176.523 176.600 -0.209 0.000 1.039 61 K CA -0.585 55.582 56.287 -0.199 0.000 0.861 61 K CB 1.897 34.232 32.500 -0.275 0.000 1.278 61 K HN -0.020 nan 8.250 nan 0.000 0.460 62 S N -1.306 114.122 115.700 -0.454 0.000 2.720 62 S HA 0.385 4.855 4.470 0.000 0.000 0.287 62 S C 0.591 174.848 174.600 -0.571 0.000 1.168 62 S CA -0.832 57.100 58.200 -0.447 0.000 0.832 62 S CB 1.130 64.006 63.200 -0.540 0.000 1.166 62 S HN 0.467 nan 8.310 nan 0.000 0.493 63 N N 1.445 119.989 118.700 -0.260 0.000 2.036 63 N HA -0.224 4.516 4.740 0.000 0.000 0.195 63 N C 1.484 176.977 175.510 -0.029 0.000 1.037 63 N CA 2.328 55.370 53.050 -0.012 0.000 0.855 63 N CB -0.865 37.716 38.487 0.156 0.000 1.033 63 N HN 0.943 nan 8.380 nan 0.000 0.423 64 H N -0.437 118.617 119.070 -0.028 0.000 2.567 64 H HA 0.246 4.803 4.556 0.000 0.000 0.276 64 H C 1.485 176.729 175.328 -0.140 0.000 1.016 64 H CA 0.593 56.608 56.048 -0.055 0.000 1.186 64 H CB -0.195 29.539 29.762 -0.047 0.000 1.351 64 H HN 0.022 nan 8.280 nan 0.000 0.605 65 S N -0.117 115.301 115.700 -0.470 0.000 2.522 65 S HA 0.059 4.529 4.470 0.000 0.000 0.227 65 S C -0.274 173.886 174.600 -0.732 0.000 0.986 65 S CA 0.143 57.971 58.200 -0.620 0.000 0.929 65 S CB -0.087 62.590 63.200 -0.872 0.000 0.769 65 S HN 0.259 nan 8.310 nan 0.000 0.529 66 F N 1.178 121.037 119.950 -0.152 0.000 2.411 66 F HA 0.490 5.017 4.527 0.000 0.000 0.352 66 F C -0.174 175.574 175.800 -0.087 0.000 1.123 66 F CA -1.290 56.640 58.000 -0.116 0.000 1.044 66 F CB 1.126 40.043 39.000 -0.138 0.000 1.135 66 F HN -0.101 nan 8.300 nan 0.000 0.461 67 L N 5.960 127.231 121.223 0.079 0.000 2.556 67 L HA 0.450 4.790 4.340 0.000 0.000 0.245 67 L C -0.562 176.309 176.870 0.001 0.000 1.174 67 L CA -0.365 54.487 54.840 0.020 0.000 1.117 67 L CB 0.253 42.310 42.059 -0.002 0.000 1.409 67 L HN 0.436 nan 8.230 nan 0.000 0.411 68 V N 4.542 124.439 119.914 -0.028 0.000 2.508 68 V HA 0.367 4.488 4.120 0.000 0.000 0.281 68 V C -0.287 175.719 176.094 -0.146 0.000 1.041 68 V CA 0.019 62.258 62.300 -0.102 0.000 1.016 68 V CB 0.977 32.694 31.823 -0.178 0.000 0.984 68 V HN 0.796 nan 8.190 nan 0.000 0.478 69 Q N 5.522 125.243 119.800 -0.132 0.000 2.340 69 Q HA 0.694 5.034 4.340 0.000 0.000 0.268 69 Q C -0.628 175.288 176.000 -0.139 0.000 1.031 69 Q CA -0.617 55.110 55.803 -0.127 0.000 0.804 69 Q CB 2.200 30.901 28.738 -0.062 0.000 1.286 69 Q HN 0.926 nan 8.270 nan 0.000 0.448 70 A N 2.108 124.827 122.820 -0.169 0.000 2.341 70 A HA 0.668 4.988 4.320 0.000 0.000 0.326 70 A C 0.876 178.462 177.584 0.005 0.000 1.402 70 A CA 0.489 52.475 52.037 -0.084 0.000 0.957 70 A CB -0.330 18.578 19.000 -0.153 0.000 1.151 70 A HN 0.968 nan 8.150 nan 0.000 0.533 71 G N 2.605 111.422 108.800 0.028 0.000 2.601 71 G HA2 -0.352 3.608 3.960 0.000 0.000 0.306 71 G HA3 -0.352 3.608 3.960 0.000 0.000 0.306 71 G C 0.835 175.741 174.900 0.011 0.000 1.172 71 G CA 0.649 45.768 45.100 0.031 0.000 0.966 71 G HN 0.677 nan 8.290 nan 0.000 0.542 72 N N 0.238 118.943 118.700 0.009 0.000 2.197 72 N HA 0.244 4.984 4.740 0.000 0.000 0.201 72 N C 0.302 175.805 175.510 -0.010 0.000 1.148 72 N CA 0.669 53.719 53.050 0.001 0.000 0.883 72 N CB 1.313 39.804 38.487 0.007 0.000 1.012 72 N HN 0.375 nan 8.380 nan 0.000 0.507 73 V N 2.559 122.464 119.914 -0.015 0.000 2.465 73 V HA 0.167 4.287 4.120 0.000 0.000 0.279 73 V C 0.437 176.492 176.094 -0.066 0.000 1.045 73 V CA -0.635 61.648 62.300 -0.028 0.000 0.938 73 V CB 1.684 33.498 31.823 -0.014 0.000 0.986 73 V HN 0.050 nan 8.190 nan 0.000 0.467 74 Q N 4.258 124.021 119.800 -0.062 0.000 2.296 74 Q HA 0.389 4.729 4.340 0.000 0.000 0.262 74 Q C -0.803 175.123 176.000 -0.124 0.000 0.981 74 Q CA -0.185 55.568 55.803 -0.084 0.000 0.905 74 Q CB 1.271 29.977 28.738 -0.054 0.000 1.186 74 Q HN 0.554 nan 8.270 nan 0.000 0.399 75 L N 2.755 123.862 121.223 -0.193 0.000 2.326 75 L HA 0.305 4.645 4.340 0.000 0.000 0.278 75 L C 0.336 177.107 176.870 -0.165 0.000 1.092 75 L CA -0.467 54.212 54.840 -0.267 0.000 0.810 75 L CB 0.753 42.511 42.059 -0.502 0.000 1.153 75 L HN 0.436 nan 8.230 nan 0.000 0.439 76 R N 3.148 123.575 120.500 -0.122 0.000 2.210 76 R HA 0.284 4.624 4.340 0.000 0.000 0.338 76 R C -0.930 175.340 176.300 -0.051 0.000 1.062 76 R CA -0.316 55.749 56.100 -0.058 0.000 0.902 76 R CB 0.965 31.247 30.300 -0.029 0.000 1.050 76 R HN 0.390 nan 8.270 nan 0.000 0.461 77 V N 7.830 127.731 119.914 -0.022 0.000 2.389 77 V HA 0.260 4.381 4.120 0.000 0.000 0.264 77 V C 0.250 176.373 176.094 0.049 0.000 1.049 77 V CA -0.372 61.926 62.300 -0.003 0.000 0.932 77 V CB 0.328 32.167 31.823 0.027 0.000 1.011 77 V HN 0.847 nan 8.190 nan 0.000 0.475 78 I N 4.826 125.421 120.570 0.041 0.000 3.816 78 I HA 0.860 5.030 4.170 0.000 0.000 0.334 78 I C 0.476 176.639 176.117 0.077 0.000 1.551 78 I CA -0.189 61.150 61.300 0.065 0.000 1.153 78 I CB 0.213 38.239 38.000 0.043 0.000 1.197 78 I HN 0.694 nan 8.210 nan 0.000 0.439 79 G N 0.912 109.773 108.800 0.102 0.000 2.498 79 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 79 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 79 G C -1.747 173.220 174.900 0.112 0.000 1.577 79 G CA -0.659 44.495 45.100 0.089 0.000 0.868 79 G HN 0.617 nan 8.290 nan 0.000 0.599 80 H N -1.259 117.779 119.070 -0.053 0.000 3.012 80 H HA 0.882 5.438 4.556 0.000 0.000 0.367 80 H C -0.619 174.663 175.328 -0.076 0.000 1.211 80 H CA -0.577 55.401 56.048 -0.117 0.000 1.139 80 H CB 1.684 31.371 29.762 -0.125 0.000 1.838 80 H HN 1.353 nan 8.280 nan 0.000 0.550 81 S N 2.136 117.778 115.700 -0.096 0.000 2.587 81 S HA 0.517 4.987 4.470 0.000 0.000 0.269 81 S C -0.999 173.575 174.600 -0.044 0.000 1.154 81 S CA -1.073 57.069 58.200 -0.097 0.000 0.824 81 S CB 2.502 65.647 63.200 -0.092 0.000 1.118 81 S HN 0.792 nan 8.310 nan 0.000 0.462 82 M N 1.634 121.226 119.600 -0.013 0.000 2.456 82 M HA 0.522 5.002 4.480 0.000 0.000 0.324 82 M C -1.462 174.836 176.300 -0.005 0.000 1.124 82 M CA -0.333 54.966 55.300 -0.001 0.000 0.959 82 M CB 1.963 34.586 32.600 0.039 0.000 1.692 82 M HN 0.946 nan 8.290 nan 0.000 0.444 83 Q N 4.931 124.726 119.800 -0.009 0.000 2.695 83 Q HA 0.298 4.638 4.340 0.000 0.000 0.246 83 Q C -0.757 175.225 176.000 -0.030 0.000 0.961 83 Q CA -0.428 55.373 55.803 -0.003 0.000 0.708 83 Q CB 0.703 29.458 28.738 0.029 0.000 1.282 83 Q HN 1.049 nan 8.270 nan 0.000 0.482 84 N N 0.907 119.585 118.700 -0.037 0.000 1.217 84 N HA -0.262 4.478 4.740 0.000 0.000 0.134 84 N C 0.026 175.476 175.510 -0.099 0.000 0.831 84 N CA 1.587 54.601 53.050 -0.060 0.000 0.924 84 N CB -1.258 37.187 38.487 -0.070 0.000 1.146 84 N HN 0.692 nan 8.380 nan 0.000 0.558 85 C N 1.794 121.023 119.300 -0.119 0.000 2.509 85 C HA 0.392 4.852 4.460 0.000 0.000 0.301 85 C C 1.289 176.234 174.990 -0.075 0.000 1.317 85 C CA -0.280 58.649 59.018 -0.149 0.000 1.667 85 C CB -1.969 25.702 27.740 -0.116 0.000 1.717 85 C HN 0.158 nan 8.230 nan 0.000 0.595 86 L N -0.023 121.158 121.223 -0.070 0.000 2.298 86 L HA 0.633 4.973 4.340 0.000 0.000 0.268 86 L C -0.341 176.494 176.870 -0.057 0.000 1.010 86 L CA -0.688 54.124 54.840 -0.046 0.000 0.812 86 L CB 1.300 43.354 42.059 -0.007 0.000 1.331 86 L HN 0.007 nan 8.230 nan 0.000 0.450 87 L N 1.404 122.571 121.223 -0.093 0.000 2.381 87 L HA 0.469 4.809 4.340 0.000 0.000 0.274 87 L C -0.587 176.154 176.870 -0.215 0.000 0.988 87 L CA -0.533 54.212 54.840 -0.158 0.000 0.824 87 L CB 2.024 43.928 42.059 -0.258 0.000 1.263 87 L HN 0.537 nan 8.230 nan 0.000 0.410 88 R N 4.709 125.078 120.500 -0.218 0.000 2.471 88 R HA 0.453 4.793 4.340 0.000 0.000 0.292 88 R C -0.919 175.201 176.300 -0.301 0.000 1.192 88 R CA -0.509 55.386 56.100 -0.342 0.000 1.257 88 R CB 0.651 30.816 30.300 -0.226 0.000 1.130 88 R HN 0.493 nan 8.270 nan 0.000 0.558 89 L N 3.448 124.460 121.223 -0.352 0.000 2.319 89 L HA 0.273 4.614 4.340 0.000 0.000 0.280 89 L C 0.124 176.876 176.870 -0.196 0.000 1.099 89 L CA -0.452 54.223 54.840 -0.275 0.000 0.828 89 L CB 0.457 42.307 42.059 -0.349 0.000 1.150 89 L HN 0.124 nan 8.230 nan 0.000 0.442 90 K N 2.538 122.874 120.400 -0.107 0.000 2.143 90 K HA 0.551 4.871 4.320 0.000 0.000 0.272 90 K C -0.361 176.215 176.600 -0.040 0.000 1.001 90 K CA -0.380 55.872 56.287 -0.057 0.000 0.915 90 K CB 1.727 34.213 32.500 -0.024 0.000 1.047 90 K HN 0.417 nan 8.250 nan 0.000 0.458 91 V N -1.641 118.264 119.914 -0.014 0.000 3.158 91 V HA 0.454 4.574 4.120 0.000 0.000 0.315 91 V C 0.258 176.368 176.094 0.026 0.000 1.148 91 V CA -0.753 61.528 62.300 -0.031 0.000 1.042 91 V CB 1.866 33.608 31.823 -0.133 0.000 1.101 91 V HN 0.774 nan 8.190 nan 0.000 0.448 92 D N 0.265 120.675 120.400 0.016 0.000 2.183 92 D HA 0.013 4.653 4.640 0.000 0.000 0.205 92 D C 0.933 177.283 176.300 0.083 0.000 0.962 92 D CA 1.227 55.252 54.000 0.042 0.000 0.849 92 D CB -0.630 40.184 40.800 0.025 0.000 0.978 92 D HN 0.828 nan 8.370 nan 0.000 0.488 93 T N -1.764 112.859 114.554 0.115 0.000 2.922 93 T HA 0.502 4.852 4.350 0.000 0.000 0.285 93 T C -0.054 174.867 174.700 0.370 0.000 1.005 93 T CA -0.927 61.298 62.100 0.208 0.000 1.061 93 T CB 1.754 70.760 68.868 0.230 0.000 1.007 93 T HN -0.008 nan 8.240 nan 0.000 0.502 94 S N 1.523 117.386 115.700 0.271 0.000 2.433 94 S HA 0.294 4.764 4.470 0.000 0.000 0.310 94 S C 0.019 174.603 174.600 -0.026 0.000 1.097 94 S CA -0.831 57.473 58.200 0.173 0.000 1.103 94 S CB 0.023 63.261 63.200 0.064 0.000 0.992 94 S HN 0.752 nan 8.310 nan 0.000 0.469 95 N N 6.442 124.799 118.700 -0.572 0.000 2.394 95 N HA 0.059 4.799 4.740 0.000 0.000 0.282 95 N C -1.092 174.102 175.510 -0.526 0.000 1.351 95 N CA -1.538 50.786 53.050 -1.211 0.000 0.936 95 N CB 0.825 37.973 38.487 -2.232 0.000 1.274 95 N HN 0.394 nan 8.380 nan 0.000 0.489 96 P HA -0.179 nan 4.420 nan 0.000 0.219 96 P C 0.015 177.220 177.300 -0.159 0.000 1.146 96 P CA 1.402 64.410 63.100 -0.153 0.000 0.808 96 P CB 0.212 31.868 31.700 -0.074 0.000 0.779 97 K N -0.355 119.916 120.400 -0.214 0.000 2.546 97 K HA 0.107 4.427 4.320 0.000 0.000 0.198 97 K C 0.267 176.761 176.600 -0.177 0.000 1.028 97 K CA 0.068 56.260 56.287 -0.159 0.000 1.150 97 K CB -0.428 31.994 32.500 -0.131 0.000 0.876 97 K HN 0.071 nan 8.250 nan 0.000 0.508 98 T N 4.601 119.020 114.554 -0.225 0.000 2.784 98 T HA 0.069 4.419 4.350 0.000 0.000 0.291 98 T C -1.839 172.833 174.700 -0.045 0.000 0.942 98 T CA -0.995 60.994 62.100 -0.185 0.000 1.161 98 T CB 0.548 69.291 68.868 -0.209 0.000 0.885 98 T HN 0.192 nan 8.240 nan 0.000 0.534 99 P HA 0.240 nan 4.420 nan 0.000 0.277 99 P C -0.559 176.837 177.300 0.159 0.000 1.271 99 P CA -0.781 62.349 63.100 0.051 0.000 0.795 99 P CB 0.757 32.471 31.700 0.023 0.000 1.101 100 K N 1.048 121.504 120.400 0.094 0.000 2.379 100 K HA 0.180 4.500 4.320 0.000 0.000 0.284 100 K C 0.130 176.797 176.600 0.112 0.000 1.044 100 K CA 0.359 56.687 56.287 0.069 0.000 0.974 100 K CB -0.591 31.909 32.500 -0.000 0.000 0.962 100 K HN 0.603 nan 8.250 nan 0.000 0.474 101 Y N -0.913 119.345 120.300 -0.071 0.000 2.638 101 Y HA 0.677 5.228 4.550 0.000 0.000 0.339 101 Y C -0.771 175.058 175.900 -0.117 0.000 1.084 101 Y CA -1.383 56.662 58.100 -0.091 0.000 1.068 101 Y CB 1.945 40.447 38.460 0.071 0.000 1.294 101 Y HN 0.460 nan 8.280 nan 0.000 0.480 102 K N 1.640 122.013 120.400 -0.045 0.000 2.546 102 K HA 0.499 4.819 4.320 0.000 0.000 0.264 102 K C -2.359 174.387 176.600 0.243 0.000 0.937 102 K CA -0.612 55.613 56.287 -0.104 0.000 0.833 102 K CB 1.924 34.370 32.500 -0.089 0.000 1.378 102 K HN 0.821 nan 8.250 nan 0.000 0.432 103 F N 3.518 123.524 119.950 0.094 0.000 2.415 103 F HA 0.449 4.976 4.527 0.000 0.000 0.348 103 F C 0.027 175.855 175.800 0.046 0.000 1.119 103 F CA -1.153 56.912 58.000 0.108 0.000 1.069 103 F CB 2.029 41.065 39.000 0.061 0.000 1.124 103 F HN 0.252 nan 8.300 nan 0.000 0.472 104 V N 2.123 122.179 119.914 0.236 0.000 2.760 104 V HA 0.544 4.664 4.120 0.000 0.000 0.309 104 V C -0.913 175.261 176.094 0.133 0.000 1.077 104 V CA -1.128 61.254 62.300 0.135 0.000 0.910 104 V CB 1.867 33.739 31.823 0.081 0.000 1.008 104 V HN 0.871 nan 8.190 nan 0.000 0.424 105 R N 5.114 125.695 120.500 0.135 0.000 2.220 105 R HA 0.585 4.925 4.340 0.000 0.000 0.340 105 R C 0.227 176.661 176.300 0.223 0.000 1.076 105 R CA -0.510 55.724 56.100 0.224 0.000 0.920 105 R CB 0.521 30.906 30.300 0.142 0.000 1.062 105 R HN 0.943 nan 8.270 nan 0.000 0.469 106 I N 0.313 121.007 120.570 0.205 0.000 3.138 106 I HA 0.182 4.352 4.170 0.000 0.000 0.288 106 I C -0.217 175.964 176.117 0.107 0.000 1.148 106 I CA -0.747 60.599 61.300 0.077 0.000 1.315 106 I CB 0.739 38.718 38.000 -0.034 0.000 1.426 106 I HN 0.373 nan 8.210 nan 0.000 0.615 107 Q N 2.331 122.172 119.800 0.068 0.000 2.256 107 Q HA 0.464 4.804 4.340 0.000 0.000 0.257 107 Q C -2.390 173.620 176.000 0.017 0.000 0.936 107 Q CA -1.989 53.859 55.803 0.075 0.000 0.903 107 Q CB 1.209 29.989 28.738 0.071 0.000 1.263 107 Q HN 0.428 nan 8.270 nan 0.000 0.440 108 P HA -0.049 nan 4.420 nan 0.000 0.261 108 P C 0.675 177.937 177.300 -0.064 0.000 1.173 108 P CA 1.383 64.412 63.100 -0.118 0.000 0.760 108 P CB 0.388 31.928 31.700 -0.267 0.000 0.783 109 G N 1.579 110.337 108.800 -0.070 0.000 2.279 109 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 109 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 109 G C 0.227 175.112 174.900 -0.025 0.000 1.015 109 G CA -0.408 44.658 45.100 -0.057 0.000 0.621 109 G HN 0.555 nan 8.290 nan 0.000 0.506 110 Q N 1.323 121.127 119.800 0.006 0.000 2.417 110 Q HA 0.510 4.850 4.340 0.000 0.000 0.241 110 Q C 0.626 176.660 176.000 0.056 0.000 1.008 110 Q CA 0.837 56.669 55.803 0.048 0.000 0.901 110 Q CB 0.752 29.530 28.738 0.066 0.000 1.259 110 Q HN 0.560 nan 8.270 nan 0.000 0.489 111 T N -1.195 113.405 114.554 0.076 0.000 2.932 111 T HA 0.783 5.133 4.350 0.000 0.000 0.289 111 T C -0.644 174.146 174.700 0.151 0.000 1.039 111 T CA -0.780 61.312 62.100 -0.014 0.000 1.024 111 T CB 0.878 69.695 68.868 -0.085 0.000 1.090 111 T HN 0.522 nan 8.240 nan 0.000 0.496 112 F N -1.926 117.979 119.950 -0.076 0.000 2.741 112 F HA 0.759 5.286 4.527 0.000 0.000 0.311 112 F C -0.977 174.717 175.800 -0.177 0.000 1.149 112 F CA -1.274 56.676 58.000 -0.083 0.000 0.930 112 F CB 0.879 39.813 39.000 -0.109 0.000 1.312 112 F HN 0.574 nan 8.300 nan 0.000 0.450 113 S N 0.963 116.583 115.700 -0.133 0.000 2.585 113 S HA 0.739 5.210 4.470 0.000 0.000 0.277 113 S C -0.814 173.656 174.600 -0.218 0.000 1.241 113 S CA -0.698 57.284 58.200 -0.364 0.000 1.041 113 S CB 1.707 64.537 63.200 -0.618 0.000 0.987 113 S HN 0.554 nan 8.310 nan 0.000 0.512 114 V N 3.445 123.247 119.914 -0.187 0.000 2.448 114 V HA 0.358 4.478 4.120 0.000 0.000 0.295 114 V C -0.709 175.356 176.094 -0.048 0.000 1.025 114 V CA -0.714 61.555 62.300 -0.052 0.000 0.859 114 V CB 1.507 33.085 31.823 -0.408 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.431 115 L N 5.667 127.019 121.223 0.215 0.000 2.288 115 L HA 0.674 5.014 4.340 0.000 0.000 0.283 115 L C 0.736 177.564 176.870 -0.071 0.000 1.072 115 L CA -0.126 54.773 54.840 0.098 0.000 0.862 115 L CB 0.514 42.654 42.059 0.135 0.000 1.245 115 L HN 0.754 nan 8.230 nan 0.000 0.432 116 A N 4.751 127.432 122.820 -0.231 0.000 2.491 116 A HA 0.408 4.728 4.320 0.000 0.000 0.261 116 A C -0.018 177.344 177.584 -0.370 0.000 1.101 116 A CA -0.100 51.647 52.037 -0.484 0.000 0.772 116 A CB -0.432 18.290 19.000 -0.463 0.000 1.043 116 A HN 0.784 nan 8.150 nan 0.000 0.501 117 C N 1.513 120.510 119.300 -0.504 0.000 2.667 117 C HA 0.809 5.269 4.460 0.000 0.000 0.323 117 C C -1.067 173.547 174.990 -0.626 0.000 1.214 117 C CA -0.451 58.358 59.018 -0.350 0.000 1.721 117 C CB 1.089 28.731 27.740 -0.163 0.000 2.275 117 C HN 0.785 nan 8.230 nan 0.000 0.491 118 Y N 1.019 121.295 120.300 -0.040 0.000 2.330 118 Y HA 0.305 4.855 4.550 0.000 0.000 0.324 118 Y C 0.300 176.198 175.900 -0.003 0.000 1.093 118 Y CA -0.686 57.403 58.100 -0.018 0.000 1.103 118 Y CB 0.748 39.193 38.460 -0.026 0.000 1.183 118 Y HN 0.922 nan 8.280 nan 0.000 0.433 119 N N 1.438 120.218 118.700 0.134 0.000 2.758 119 N HA -0.177 4.563 4.740 0.000 0.000 0.248 119 N C 0.913 176.452 175.510 0.050 0.000 1.076 119 N CA 0.811 53.911 53.050 0.083 0.000 0.696 119 N CB -0.906 37.632 38.487 0.085 0.000 0.979 119 N HN 1.245 nan 8.380 nan 0.000 0.550 120 G N -0.943 107.873 108.800 0.027 0.000 2.187 120 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 120 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 120 G C -0.021 174.894 174.900 0.025 0.000 1.000 120 G CA 0.698 45.806 45.100 0.014 0.000 0.718 120 G HN 0.847 nan 8.290 nan 0.000 0.519 121 S N 0.285 116.006 115.700 0.036 0.000 2.552 121 S HA 0.670 5.141 4.470 0.000 0.000 0.314 121 S C -2.569 172.054 174.600 0.038 0.000 1.099 121 S CA -1.429 56.797 58.200 0.043 0.000 1.070 121 S CB 1.857 65.092 63.200 0.058 0.000 0.998 121 S HN 0.031 nan 8.310 nan 0.000 0.474 122 P HA 0.091 nan 4.420 nan 0.000 0.262 122 P C -0.042 177.283 177.300 0.042 0.000 1.199 122 P CA 0.242 63.351 63.100 0.016 0.000 0.763 122 P CB 0.944 32.654 31.700 0.017 0.000 0.790 123 S N 2.477 118.206 115.700 0.048 0.000 2.539 123 S HA 0.417 4.887 4.470 0.000 0.000 0.226 123 S C 0.566 175.205 174.600 0.066 0.000 1.054 123 S CA 0.614 58.870 58.200 0.094 0.000 0.910 123 S CB 0.001 63.344 63.200 0.238 0.000 0.818 123 S HN 0.565 nan 8.310 nan 0.000 0.490 124 G N 0.037 108.859 108.800 0.036 0.000 2.519 124 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 124 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 124 G C -2.172 172.741 174.900 0.021 0.000 1.507 124 G CA -0.112 45.017 45.100 0.048 0.000 0.806 124 G HN 0.517 nan 8.290 nan 0.000 0.523 125 V N 1.428 121.374 119.914 0.053 0.000 2.604 125 V HA 0.918 5.038 4.120 0.000 0.000 0.305 125 V C -1.331 174.804 176.094 0.069 0.000 1.043 125 V CA -0.807 61.509 62.300 0.027 0.000 0.888 125 V CB 1.459 33.346 31.823 0.105 0.000 0.995 125 V HN 1.409 nan 8.190 nan 0.000 0.429 126 Y N 3.048 123.353 120.300 0.008 0.000 2.571 126 Y HA 0.793 5.344 4.550 0.000 0.000 0.341 126 Y C -0.844 174.972 175.900 -0.139 0.000 1.076 126 Y CA -1.537 56.522 58.100 -0.067 0.000 1.029 126 Y CB 1.478 39.895 38.460 -0.070 0.000 1.308 126 Y HN 0.605 nan 8.280 nan 0.000 0.461 127 Q N 2.337 122.167 119.800 0.050 0.000 2.241 127 Q HA 0.724 5.064 4.340 0.000 0.000 0.254 127 Q C -0.672 175.228 176.000 -0.167 0.000 0.917 127 Q CA -0.236 55.472 55.803 -0.158 0.000 0.919 127 Q CB 1.292 29.866 28.738 -0.273 0.000 1.237 127 Q HN 1.072 nan 8.270 nan 0.000 0.434 128 C N 0.764 119.827 119.300 -0.394 0.000 3.340 128 C HA 1.051 5.511 4.460 0.000 0.000 0.333 128 C C -0.884 173.707 174.990 -0.664 0.000 1.464 128 C CA -0.496 58.241 59.018 -0.467 0.000 1.337 128 C CB 0.976 28.501 27.740 -0.358 0.000 1.740 128 C HN 0.987 nan 8.230 nan 0.000 0.450 129 A N 0.841 123.357 122.820 -0.507 0.000 2.380 129 A HA 0.786 5.106 4.320 0.000 0.000 0.315 129 A C -0.476 176.940 177.584 -0.279 0.000 1.101 129 A CA -0.506 51.309 52.037 -0.372 0.000 0.771 129 A CB 1.231 20.087 19.000 -0.241 0.000 1.287 129 A HN 1.431 nan 8.150 nan 0.000 0.436 130 M N 2.994 122.535 119.600 -0.099 0.000 2.538 130 M HA 0.198 4.678 4.480 0.000 0.000 0.327 130 M C 0.574 176.818 176.300 -0.093 0.000 1.545 130 M CA -0.130 55.149 55.300 -0.034 0.000 1.380 130 M CB -0.714 31.866 32.600 -0.033 0.000 1.657 130 M HN 0.632 nan 8.290 nan 0.000 0.459 131 R N 4.838 125.285 120.500 -0.089 0.000 2.767 131 R HA -0.049 4.291 4.340 0.000 0.000 0.264 131 R C -1.667 174.575 176.300 -0.096 0.000 0.987 131 R CA -0.742 55.309 56.100 -0.082 0.000 1.114 131 R CB -0.554 29.723 30.300 -0.037 0.000 0.976 131 R HN 0.435 nan 8.270 nan 0.000 0.437 132 P HA -0.096 nan 4.420 nan 0.000 0.220 132 P C 0.401 177.630 177.300 -0.120 0.000 1.148 132 P CA 1.229 64.257 63.100 -0.119 0.000 0.803 132 P CB 0.114 31.768 31.700 -0.076 0.000 0.782 133 N N -1.994 116.705 118.700 -0.002 0.000 2.383 133 N HA -0.098 4.642 4.740 0.000 0.000 0.192 133 N C 0.308 176.016 175.510 0.331 0.000 1.141 133 N CA 0.066 53.199 53.050 0.139 0.000 0.851 133 N CB -1.212 37.377 38.487 0.171 0.000 0.976 133 N HN 0.230 nan 8.380 nan 0.000 0.465 134 H N -2.339 116.840 119.070 0.183 0.000 3.642 134 H HA -0.167 4.389 4.556 0.000 0.000 0.185 134 H C -0.054 175.469 175.328 0.325 0.000 0.992 134 H CA 1.391 57.598 56.048 0.264 0.000 1.216 134 H CB -2.174 27.802 29.762 0.356 0.000 1.055 134 H HN 0.619 nan 8.280 nan 0.000 0.351 135 T N -0.707 114.056 114.554 0.348 0.000 2.824 135 T HA 0.629 4.979 4.350 0.000 0.000 0.277 135 T C 0.675 175.432 174.700 0.096 0.000 0.975 135 T CA -0.572 61.662 62.100 0.223 0.000 0.966 135 T CB 2.496 71.444 68.868 0.133 0.000 1.054 135 T HN 0.337 nan 8.240 nan 0.000 0.533 136 I N 0.080 120.682 120.570 0.053 0.000 2.466 136 I HA 0.428 4.598 4.170 0.000 0.000 0.289 136 I C -0.570 175.562 176.117 0.026 0.000 1.026 136 I CA -1.084 60.187 61.300 -0.047 0.000 1.078 136 I CB 1.619 39.497 38.000 -0.205 0.000 1.249 136 I HN 0.686 nan 8.210 nan 0.000 0.429 137 K N 6.862 127.240 120.400 -0.036 0.000 2.127 137 K HA 0.355 4.675 4.320 0.000 0.000 0.261 137 K C 0.129 176.674 176.600 -0.092 0.000 1.129 137 K CA -0.152 56.130 56.287 -0.009 0.000 0.993 137 K CB 0.736 33.191 32.500 -0.074 0.000 1.410 137 K HN 0.794 nan 8.250 nan 0.000 0.380 138 G N 0.021 108.790 108.800 -0.052 0.000 3.108 138 G HA2 0.256 4.217 3.960 0.000 0.000 0.268 138 G HA3 0.256 4.217 3.960 0.000 0.000 0.268 138 G C -1.146 173.597 174.900 -0.262 0.000 1.361 138 G CA -0.502 44.417 45.100 -0.302 0.000 1.047 138 G HN 0.266 nan 8.290 nan 0.000 0.540 139 S N -0.299 115.309 115.700 -0.153 0.000 2.577 139 S HA 0.687 5.157 4.470 0.000 0.000 0.294 139 S C -1.573 173.190 174.600 0.271 0.000 1.161 139 S CA -0.621 57.601 58.200 0.037 0.000 1.143 139 S CB -0.490 62.674 63.200 -0.061 0.000 0.991 139 S HN 0.273 nan 8.310 nan 0.000 0.475 140 F N 3.511 123.408 119.950 -0.089 0.000 2.576 140 F HA 0.660 5.188 4.527 0.000 0.000 0.313 140 F C -0.029 175.923 175.800 0.254 0.000 1.078 140 F CA -0.902 57.113 58.000 0.025 0.000 0.921 140 F CB 1.706 40.577 39.000 -0.215 0.000 1.232 140 F HN 0.348 nan 8.300 nan 0.000 0.459 141 L N 0.709 122.184 121.223 0.418 0.000 2.211 141 L HA 0.516 4.856 4.340 0.000 0.000 0.259 141 L C -0.600 176.521 176.870 0.418 0.000 1.031 141 L CA -1.370 53.694 54.840 0.373 0.000 0.877 141 L CB 1.454 43.663 42.059 0.251 0.000 1.457 141 L HN 0.432 nan 8.230 nan 0.000 0.466 142 N N 0.297 119.177 118.700 0.300 0.000 2.452 142 N HA 0.352 5.092 4.740 0.000 0.000 0.266 142 N C 0.593 176.308 175.510 0.342 0.000 1.209 142 N CA 1.071 54.282 53.050 0.269 0.000 0.929 142 N CB 0.607 39.193 38.487 0.165 0.000 1.063 142 N HN 0.889 nan 8.380 nan 0.000 0.472 143 G N 0.587 109.582 108.800 0.326 0.000 2.179 143 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 143 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 143 G C 0.697 175.701 174.900 0.173 0.000 0.990 143 G CA 0.225 45.516 45.100 0.318 0.000 0.646 143 G HN 0.630 nan 8.290 nan 0.000 0.517 144 S N -1.242 114.510 115.700 0.086 0.000 2.605 144 S HA 0.407 4.877 4.470 0.000 0.000 0.217 144 S C 0.995 175.674 174.600 0.131 0.000 0.958 144 S CA 0.351 58.340 58.200 -0.352 0.000 0.919 144 S CB 0.026 62.920 63.200 -0.509 0.000 0.780 144 S HN 0.632 nan 8.310 nan 0.000 0.507 145 C N 1.822 121.275 119.300 0.255 0.000 2.536 145 C HA 0.695 5.155 4.460 0.000 0.000 0.396 145 C C 1.758 176.810 174.990 0.102 0.000 1.279 145 C CA 0.696 59.915 59.018 0.336 0.000 2.148 145 C CB 0.028 27.941 27.740 0.287 0.000 2.584 145 C HN 0.888 nan 8.230 nan 0.000 0.579 146 G N 2.896 111.694 108.800 -0.004 0.000 2.194 146 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 146 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 146 G C 0.225 175.109 174.900 -0.027 0.000 0.987 146 G CA 0.213 45.252 45.100 -0.102 0.000 0.635 146 G HN 0.745 nan 8.290 nan 0.000 0.520 147 S N 0.082 115.842 115.700 0.100 0.000 2.572 147 S HA 0.509 4.979 4.470 0.000 0.000 0.279 147 S C 0.651 175.359 174.600 0.178 0.000 1.341 147 S CA 0.232 58.508 58.200 0.127 0.000 1.043 147 S CB 1.794 65.126 63.200 0.221 0.000 0.887 147 S HN 1.575 nan 8.310 nan 0.000 0.516 148 V N 0.348 120.368 119.914 0.177 0.000 2.667 148 V HA 0.967 5.087 4.120 0.000 0.000 0.308 148 V C 0.374 176.746 176.094 0.463 0.000 1.048 148 V CA -0.885 61.550 62.300 0.225 0.000 0.928 148 V CB 1.321 33.199 31.823 0.091 0.000 1.004 148 V HN 0.825 nan 8.190 nan 0.000 0.444 149 G N 3.288 112.364 108.800 0.461 0.000 2.356 149 G HA2 0.772 4.732 3.960 0.000 0.000 0.322 149 G HA3 0.772 4.732 3.960 0.000 0.000 0.322 149 G C -1.107 174.012 174.900 0.365 0.000 1.125 149 G CA -0.534 44.812 45.100 0.411 0.000 0.885 149 G HN 1.456 nan 8.290 nan 0.000 0.467 150 F N -0.080 120.012 119.950 0.237 0.000 2.711 150 F HA 0.664 5.191 4.527 0.000 0.000 0.313 150 F C -1.068 174.755 175.800 0.038 0.000 1.141 150 F CA -1.577 56.466 58.000 0.071 0.000 0.941 150 F CB 1.504 40.513 39.000 0.016 0.000 1.349 150 F HN 0.331 nan 8.300 nan 0.000 0.464 151 N N 0.934 119.505 118.700 -0.216 0.000 2.321 151 N HA 0.616 5.356 4.740 0.000 0.000 0.290 151 N C -1.760 173.332 175.510 -0.697 0.000 1.212 151 N CA -0.520 52.145 53.050 -0.642 0.000 0.767 151 N CB 2.994 41.294 38.487 -0.312 0.000 1.494 151 N HN 0.656 nan 8.380 nan 0.000 0.479 152 I N 1.090 120.812 120.570 -1.413 0.000 2.439 152 I HA 0.095 4.265 4.170 0.000 0.000 0.283 152 I C -0.738 175.158 176.117 -0.369 0.000 1.023 152 I CA -0.574 60.354 61.300 -0.620 0.000 1.100 152 I CB 1.578 39.401 38.000 -0.295 0.000 1.238 152 I HN 0.381 nan 8.210 nan 0.000 0.445 153 D N 6.260 126.574 120.400 -0.145 0.000 2.500 153 D HA 0.237 4.877 4.640 0.000 0.000 0.219 153 D C 0.253 176.638 176.300 0.143 0.000 1.137 153 D CA 0.182 54.192 54.000 0.016 0.000 0.946 153 D CB 0.258 41.079 40.800 0.034 0.000 1.022 153 D HN 0.441 nan 8.370 nan 0.000 0.518 154 Y N 2.165 122.496 120.300 0.052 0.000 2.780 154 Y HA -0.397 4.153 4.550 0.000 0.000 0.473 154 Y C 1.280 177.198 175.900 0.030 0.000 1.162 154 Y CA 2.156 60.285 58.100 0.050 0.000 2.738 154 Y CB -1.061 37.421 38.460 0.037 0.000 1.121 154 Y HN 0.627 nan 8.280 nan 0.000 0.600 155 D N -1.299 119.228 120.400 0.212 0.000 2.497 155 D HA 0.156 4.796 4.640 0.000 0.000 0.256 155 D C -0.187 176.137 176.300 0.039 0.000 1.273 155 D CA 0.679 54.742 54.000 0.104 0.000 0.812 155 D CB -0.522 40.331 40.800 0.088 0.000 1.190 155 D HN 0.315 nan 8.370 nan 0.000 0.524 156 C N 2.301 121.617 119.300 0.026 0.000 2.265 156 C HA 0.588 5.048 4.460 0.000 0.000 0.332 156 C C 0.232 175.169 174.990 -0.088 0.000 1.248 156 C CA -0.233 58.770 59.018 -0.025 0.000 1.727 156 C CB -0.291 27.433 27.740 -0.027 0.000 2.348 156 C HN 0.110 nan 8.230 nan 0.000 0.519 157 V N 6.969 126.800 119.914 -0.139 0.000 2.530 157 V HA 0.290 4.410 4.120 0.000 0.000 0.282 157 V C 0.570 176.433 176.094 -0.385 0.000 1.048 157 V CA 0.278 62.391 62.300 -0.311 0.000 0.997 157 V CB 1.559 33.070 31.823 -0.520 0.000 0.987 157 V HN 0.946 nan 8.190 nan 0.000 0.477 158 S N 5.352 120.860 115.700 -0.320 0.000 2.474 158 S HA 0.553 5.023 4.470 0.000 0.000 0.320 158 S C -0.542 173.975 174.600 -0.138 0.000 1.067 158 S CA -0.344 57.754 58.200 -0.171 0.000 1.127 158 S CB -0.022 63.120 63.200 -0.097 0.000 0.971 158 S HN 0.442 nan 8.310 nan 0.000 0.472 159 F N 2.144 122.232 119.950 0.230 0.000 2.445 159 F HA 0.228 4.755 4.527 0.000 0.000 0.359 159 F C 1.555 177.371 175.800 0.026 0.000 1.101 159 F CA -1.076 57.005 58.000 0.135 0.000 1.177 159 F CB 0.283 39.321 39.000 0.064 0.000 1.110 159 F HN 0.695 nan 8.300 nan 0.000 0.522 160 C N 1.621 120.989 119.300 0.113 0.000 3.364 160 C HA 0.406 4.866 4.460 0.000 0.000 0.340 160 C C -0.210 174.803 174.990 0.038 0.000 1.336 160 C CA -0.634 58.389 59.018 0.008 0.000 1.778 160 C CB -1.096 26.550 27.740 -0.157 0.000 2.398 160 C HN 0.696 nan 8.230 nan 0.000 0.667 161 Y N 0.984 121.165 120.300 -0.199 0.000 2.534 161 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 161 Y C -1.034 174.847 175.900 -0.031 0.000 1.031 161 Y CA -1.229 56.795 58.100 -0.126 0.000 1.022 161 Y CB 1.662 39.851 38.460 -0.451 0.000 1.292 161 Y HN 0.235 nan 8.280 nan 0.000 0.459 162 M N 5.785 124.977 119.600 -0.680 0.000 2.165 162 M HA 0.322 4.803 4.480 0.000 0.000 0.283 162 M C -1.735 174.135 176.300 -0.717 0.000 0.978 162 M CA -0.650 54.353 55.300 -0.494 0.000 0.948 162 M CB 0.873 33.275 32.600 -0.330 0.000 1.599 162 M HN 0.973 nan 8.290 nan 0.000 0.450 163 H N 3.157 121.930 119.070 -0.495 0.000 2.929 163 H HA 0.178 4.734 4.556 0.000 0.000 0.358 163 H C -0.280 174.925 175.328 -0.205 0.000 1.111 163 H CA 1.720 57.633 56.048 -0.225 0.000 1.409 163 H CB 0.560 30.433 29.762 0.185 0.000 1.373 163 H HN 0.741 nan 8.280 nan 0.000 0.610 164 H N 1.345 120.024 119.070 -0.651 0.000 1.690 164 H HA 0.078 4.634 4.556 0.000 0.000 0.146 164 H C 0.159 175.363 175.328 -0.206 0.000 1.057 164 H CA -0.068 55.854 56.048 -0.210 0.000 1.041 164 H CB 0.503 30.173 29.762 -0.154 0.000 0.775 164 H HN 0.398 nan 8.280 nan 0.000 0.305 165 M N 0.894 120.429 119.600 -0.109 0.000 2.840 165 M HA 0.371 4.851 4.480 0.000 0.000 0.283 165 M C -0.505 175.771 176.300 -0.039 0.000 1.136 165 M CA -0.524 54.750 55.300 -0.042 0.000 0.857 165 M CB 1.246 33.868 32.600 0.036 0.000 1.644 165 M HN 0.141 nan 8.290 nan 0.000 0.520 166 E N 1.246 121.425 120.200 -0.034 0.000 2.542 166 E HA 0.454 4.804 4.350 0.000 0.000 0.298 166 E C -1.889 174.632 176.600 -0.132 0.000 0.980 166 E CA -0.309 56.039 56.400 -0.087 0.000 0.792 166 E CB 0.478 30.188 29.700 0.017 0.000 1.463 166 E HN 0.346 nan 8.360 nan 0.000 0.389 167 L N 5.301 126.403 121.223 -0.202 0.000 2.467 167 L HA 0.284 4.624 4.340 0.000 0.000 0.270 167 L C -1.060 175.750 176.870 -0.100 0.000 1.205 167 L CA -1.872 52.877 54.840 -0.151 0.000 0.828 167 L CB 0.002 41.952 42.059 -0.183 0.000 1.101 167 L HN 0.548 nan 8.230 nan 0.000 0.479 168 P HA -0.137 nan 4.420 nan 0.000 0.221 168 P C 0.994 178.276 177.300 -0.030 0.000 1.145 168 P CA 1.167 64.251 63.100 -0.027 0.000 0.795 168 P CB 0.090 31.787 31.700 -0.004 0.000 0.775 169 T N -1.152 113.384 114.554 -0.031 0.000 3.077 169 T HA 0.089 4.439 4.350 0.000 0.000 0.269 169 T C 1.626 176.301 174.700 -0.041 0.000 1.146 169 T CA 1.380 63.467 62.100 -0.021 0.000 1.091 169 T CB -0.785 68.080 68.868 -0.004 0.000 0.892 169 T HN 0.381 nan 8.240 nan 0.000 0.533 170 G N 0.704 109.455 108.800 -0.082 0.000 2.217 170 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 170 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 170 G C 0.499 175.274 174.900 -0.207 0.000 0.990 170 G CA 0.168 45.209 45.100 -0.099 0.000 0.627 170 G HN 0.820 nan 8.290 nan 0.000 0.522 171 V N -2.037 117.761 119.914 -0.193 0.000 3.698 171 V HA 0.852 4.972 4.120 0.000 0.000 0.280 171 V C 0.458 176.254 176.094 -0.496 0.000 0.995 171 V CA -0.283 61.928 62.300 -0.148 0.000 1.000 171 V CB 0.762 32.568 31.823 -0.029 0.000 1.248 171 V HN 0.447 nan 8.190 nan 0.000 0.429 172 H N -0.823 118.240 119.070 -0.012 0.000 2.851 172 H HA 0.884 5.441 4.556 0.000 0.000 0.372 172 H C -0.342 175.015 175.328 0.049 0.000 1.158 172 H CA 0.195 56.270 56.048 0.044 0.000 1.159 172 H CB 1.730 31.518 29.762 0.043 0.000 1.757 172 H HN 1.114 nan 8.280 nan 0.000 0.546 173 A N 1.337 124.252 122.820 0.158 0.000 2.374 173 A HA 0.798 5.118 4.320 0.000 0.000 0.305 173 A C -0.091 177.674 177.584 0.301 0.000 1.053 173 A CA 0.022 52.172 52.037 0.187 0.000 0.726 173 A CB 1.246 20.050 19.000 -0.327 0.000 1.229 173 A HN 0.872 nan 8.150 nan 0.000 0.431 174 G N -0.561 108.482 108.800 0.406 0.000 3.135 174 G HA2 0.714 4.674 3.960 0.000 0.000 0.278 174 G HA3 0.714 4.674 3.960 0.000 0.000 0.278 174 G C -0.467 174.060 174.900 -0.620 0.000 1.302 174 G CA 0.249 45.158 45.100 -0.319 0.000 0.880 174 G HN 1.017 nan 8.290 nan 0.000 0.574 175 T N -0.951 113.129 114.554 -0.790 0.000 2.858 175 T HA 0.559 4.909 4.350 0.000 0.000 0.285 175 T C -1.119 173.315 174.700 -0.443 0.000 1.052 175 T CA -0.200 61.439 62.100 -0.768 0.000 1.009 175 T CB 1.532 69.839 68.868 -0.935 0.000 1.241 175 T HN 0.713 nan 8.240 nan 0.000 0.542 176 D N 0.957 121.043 120.400 -0.524 0.000 2.388 176 D HA 0.242 4.882 4.640 0.000 0.000 0.254 176 D C 1.037 177.131 176.300 -0.343 0.000 1.111 176 D CA -0.770 53.060 54.000 -0.284 0.000 0.993 176 D CB 0.270 40.898 40.800 -0.286 0.000 1.118 176 D HN 0.248 nan 8.370 nan 0.000 0.502 177 L N -0.212 120.755 121.223 -0.427 0.000 2.821 177 L HA 0.024 4.364 4.340 0.000 0.000 0.254 177 L C 0.881 177.403 176.870 -0.580 0.000 1.151 177 L CA 1.251 55.605 54.840 -0.809 0.000 0.937 177 L CB -1.573 39.398 42.059 -1.813 0.000 1.141 177 L HN 0.683 nan 8.230 nan 0.000 0.425 178 E N -1.382 118.644 120.200 -0.289 0.000 2.676 178 E HA 0.223 4.573 4.350 0.000 0.000 0.222 178 E C 1.375 177.897 176.600 -0.129 0.000 0.968 178 E CA 0.524 56.851 56.400 -0.122 0.000 1.090 178 E CB 0.517 30.186 29.700 -0.051 0.000 1.066 178 E HN 0.387 nan 8.360 nan 0.000 0.496 179 G N 1.717 110.395 108.800 -0.203 0.000 2.234 179 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 179 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 179 G C 0.191 174.937 174.900 -0.257 0.000 0.987 179 G CA 0.462 45.437 45.100 -0.210 0.000 0.625 179 G HN 0.187 nan 8.290 nan 0.000 0.532 180 K N 0.583 120.831 120.400 -0.254 0.000 2.349 180 K HA 0.514 4.834 4.320 0.000 0.000 0.289 180 K C 0.412 176.803 176.600 -0.349 0.000 1.064 180 K CA -0.609 55.542 56.287 -0.226 0.000 0.947 180 K CB 0.295 32.678 32.500 -0.195 0.000 1.007 180 K HN 0.138 nan 8.250 nan 0.000 0.478 181 F N 1.919 121.668 119.950 -0.336 0.000 2.587 181 F HA -0.027 4.500 4.527 0.000 0.000 0.327 181 F C 0.455 176.069 175.800 -0.310 0.000 1.232 181 F CA 0.618 58.448 58.000 -0.283 0.000 1.353 181 F CB 0.311 39.241 39.000 -0.116 0.000 1.156 181 F HN 0.372 nan 8.300 nan 0.000 0.599 182 Y N 0.776 121.245 120.300 0.281 0.000 2.341 182 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 182 Y C 0.613 176.673 175.900 0.267 0.000 1.014 182 Y CA -0.378 57.867 58.100 0.242 0.000 1.111 182 Y CB 1.145 39.835 38.460 0.383 0.000 1.194 182 Y HN 0.809 nan 8.280 nan 0.000 0.462 183 G N 4.140 112.815 108.800 -0.208 0.000 2.757 183 G HA2 -0.151 3.809 3.960 0.000 0.000 0.638 183 G HA3 -0.151 3.809 3.960 0.000 0.000 0.638 183 G C -2.681 171.895 174.900 -0.541 0.000 1.344 183 G CA -0.951 43.919 45.100 -0.383 0.000 0.855 183 G HN 0.531 nan 8.290 nan 0.000 0.537 184 P HA 0.436 nan 4.420 nan 0.000 0.218 184 P C -0.573 176.271 177.300 -0.760 0.000 1.826 184 P CA -0.104 62.602 63.100 -0.655 0.000 0.946 184 P CB -0.564 30.842 31.700 -0.489 0.000 1.728 185 F N 0.354 120.168 119.950 -0.227 0.000 2.497 185 F HA 0.549 5.076 4.527 0.000 0.000 0.331 185 F C 0.979 176.221 175.800 -0.930 0.000 1.060 185 F CA -1.151 56.574 58.000 -0.458 0.000 0.989 185 F CB 1.249 40.045 39.000 -0.341 0.000 1.245 185 F HN -0.146 nan 8.300 nan 0.000 0.486 186 V N -2.380 117.133 119.914 -0.667 0.000 3.130 186 V HA 0.501 4.621 4.120 0.000 0.000 0.310 186 V C -0.724 175.106 176.094 -0.441 0.000 1.158 186 V CA -1.039 60.870 62.300 -0.653 0.000 1.029 186 V CB 1.880 33.553 31.823 -0.250 0.000 1.057 186 V HN 0.566 nan 8.190 nan 0.000 0.436 187 D N 1.537 121.850 120.400 -0.144 0.000 2.644 187 D HA 0.218 4.858 4.640 0.000 0.000 0.252 187 D C 0.299 176.742 176.300 0.239 0.000 1.254 187 D CA 0.696 54.808 54.000 0.186 0.000 0.884 187 D CB -0.424 40.454 40.800 0.130 0.000 1.034 187 D HN 0.452 nan 8.370 nan 0.000 0.473 188 R N -0.045 120.512 120.500 0.094 0.000 2.750 188 R HA 0.317 4.657 4.340 0.000 0.000 0.281 188 R C -0.147 176.174 176.300 0.036 0.000 0.972 188 R CA -0.686 55.463 56.100 0.081 0.000 0.912 188 R CB 1.792 32.124 30.300 0.054 0.000 1.187 188 R HN -0.023 nan 8.270 nan 0.000 0.464 189 Q N 2.091 121.907 119.800 0.026 0.000 2.835 189 Q HA 0.138 4.478 4.340 0.000 0.000 0.235 189 Q C -0.711 175.296 176.000 0.011 0.000 1.313 189 Q CA -0.019 55.790 55.803 0.011 0.000 1.053 189 Q CB 0.869 29.609 28.738 0.002 0.000 1.443 189 Q HN 0.582 nan 8.270 nan 0.000 0.576 190 T N -2.760 111.801 114.554 0.013 0.000 2.912 190 T HA 0.623 4.973 4.350 0.000 0.000 0.299 190 T C -0.058 174.653 174.700 0.018 0.000 1.052 190 T CA -0.945 61.162 62.100 0.012 0.000 0.996 190 T CB 1.713 70.586 68.868 0.008 0.000 1.070 190 T HN 0.373 nan 8.240 nan 0.000 0.465 191 A N 2.525 125.356 122.820 0.018 0.000 2.592 191 A HA 0.256 4.576 4.320 0.000 0.000 0.250 191 A C 0.327 177.937 177.584 0.043 0.000 1.017 191 A CA 0.444 52.497 52.037 0.026 0.000 0.794 191 A CB -0.490 18.521 19.000 0.019 0.000 0.917 191 A HN 0.820 nan 8.150 nan 0.000 0.515 192 Q N 1.320 121.163 119.800 0.072 0.000 2.650 192 Q HA 0.455 4.795 4.340 0.000 0.000 0.239 192 Q C -0.416 175.693 176.000 0.181 0.000 0.893 192 Q CA -0.317 55.572 55.803 0.142 0.000 0.755 192 Q CB 1.843 30.723 28.738 0.236 0.000 1.349 192 Q HN 1.048 nan 8.270 nan 0.000 0.461 193 A N 1.570 124.472 122.820 0.136 0.000 2.522 193 A HA 0.408 4.728 4.320 0.000 0.000 0.256 193 A C 0.707 178.438 177.584 0.244 0.000 1.086 193 A CA 0.277 52.393 52.037 0.131 0.000 0.763 193 A CB 0.168 19.213 19.000 0.075 0.000 1.024 193 A HN 0.756 nan 8.150 nan 0.000 0.502 194 A N 4.090 127.050 122.820 0.233 0.000 3.048 194 A HA 0.489 4.809 4.320 0.000 0.000 0.264 194 A C 1.262 178.993 177.584 0.245 0.000 1.796 194 A CA 0.304 52.535 52.037 0.323 0.000 1.445 194 A CB -1.407 17.679 19.000 0.143 0.000 1.074 194 A HN 2.320 nan 8.150 nan 0.000 0.621 195 G N 1.371 110.298 108.800 0.213 0.000 2.956 195 G HA2 -0.104 3.856 3.960 0.000 0.000 0.258 195 G HA3 -0.104 3.856 3.960 0.000 0.000 0.258 195 G C 0.439 175.399 174.900 0.100 0.000 0.437 195 G CA 0.533 45.706 45.100 0.121 0.000 1.163 195 G HN 0.769 nan 8.290 nan 0.000 0.231 196 T N 2.313 116.906 114.554 0.065 0.000 2.656 196 T HA 0.042 4.392 4.350 0.000 0.000 0.258 196 T C 0.671 175.398 174.700 0.045 0.000 1.020 196 T CA 1.124 63.253 62.100 0.048 0.000 1.191 196 T CB 0.094 68.983 68.868 0.035 0.000 1.004 196 T HN 0.682 nan 8.240 nan 0.000 0.498 197 D N 2.171 122.591 120.400 0.034 0.000 2.313 197 D HA 0.483 5.123 4.640 0.000 0.000 0.247 197 D C 0.346 176.642 176.300 -0.007 0.000 1.094 197 D CA -0.210 53.799 54.000 0.014 0.000 0.925 197 D CB 0.949 41.752 40.800 0.005 0.000 1.188 197 D HN 0.589 nan 8.370 nan 0.000 0.430 198 T N -1.610 112.922 114.554 -0.036 0.000 2.883 198 T HA 0.542 4.893 4.350 0.000 0.000 0.296 198 T C -0.454 174.157 174.700 -0.149 0.000 1.117 198 T CA -0.893 61.171 62.100 -0.060 0.000 1.006 198 T CB 1.222 70.072 68.868 -0.029 0.000 1.191 198 T HN 0.170 nan 8.240 nan 0.000 0.508 199 T N 2.160 116.546 114.554 -0.281 0.000 2.780 199 T HA 0.412 4.762 4.350 0.000 0.000 0.294 199 T C 0.498 174.937 174.700 -0.436 0.000 0.949 199 T CA -0.464 61.332 62.100 -0.506 0.000 1.074 199 T CB -0.022 68.161 68.868 -1.142 0.000 0.910 199 T HN 0.540 nan 8.240 nan 0.000 0.501 200 I N 3.974 124.369 120.570 -0.292 0.000 2.576 200 I HA -0.026 4.145 4.170 0.000 0.000 0.288 200 I C 1.748 177.775 176.117 -0.151 0.000 1.126 200 I CA 0.036 61.225 61.300 -0.185 0.000 1.362 200 I CB 0.280 38.198 38.000 -0.137 0.000 1.419 200 I HN 0.763 nan 8.210 nan 0.000 0.533 201 T N 5.731 120.249 114.554 -0.060 0.000 2.708 201 T HA -0.182 4.168 4.350 0.000 0.000 0.266 201 T C 1.844 176.579 174.700 0.059 0.000 1.037 201 T CA 1.000 63.188 62.100 0.147 0.000 1.146 201 T CB -0.106 68.958 68.868 0.325 0.000 0.865 201 T HN 0.524 nan 8.240 nan 0.000 0.435 202 L N 2.333 123.498 121.223 -0.097 0.000 1.997 202 L HA -0.200 4.140 4.340 0.000 0.000 0.216 202 L C 1.835 178.725 176.870 0.034 0.000 1.074 202 L CA 1.919 56.702 54.840 -0.094 0.000 0.763 202 L CB -0.960 40.957 42.059 -0.237 0.000 0.890 202 L HN 0.139 nan 8.230 nan 0.000 0.434 203 N N -0.826 117.895 118.700 0.034 0.000 2.142 203 N HA -0.114 4.626 4.740 0.000 0.000 0.186 203 N C 1.862 177.479 175.510 0.179 0.000 1.023 203 N CA 1.598 54.716 53.050 0.114 0.000 0.852 203 N CB -0.645 37.884 38.487 0.070 0.000 0.998 203 N HN 0.303 nan 8.380 nan 0.000 0.424 204 V N 1.496 121.492 119.914 0.137 0.000 2.469 204 V HA -0.171 3.949 4.120 0.000 0.000 0.251 204 V C 2.222 178.449 176.094 0.223 0.000 1.064 204 V CA 1.214 63.644 62.300 0.217 0.000 1.066 204 V CB -0.593 31.376 31.823 0.244 0.000 0.667 204 V HN 0.242 nan 8.190 nan 0.000 0.461 205 L N 0.135 121.446 121.223 0.146 0.000 2.044 205 L HA -0.067 4.273 4.340 0.000 0.000 0.205 205 L C 2.797 179.788 176.870 0.200 0.000 1.075 205 L CA 1.466 56.356 54.840 0.083 0.000 0.747 205 L CB -0.932 41.182 42.059 0.092 0.000 0.903 205 L HN 0.323 nan 8.230 nan 0.000 0.435 206 A N -0.459 122.508 122.820 0.245 0.000 1.940 206 A HA -0.278 4.042 4.320 0.000 0.000 0.219 206 A C 2.025 179.725 177.584 0.193 0.000 1.176 206 A CA 1.764 53.953 52.037 0.252 0.000 0.631 206 A CB -1.017 18.116 19.000 0.222 0.000 0.814 206 A HN 0.644 nan 8.150 nan 0.000 0.446 207 W N 0.518 121.799 121.300 -0.032 0.000 2.379 207 W HA -0.086 4.574 4.660 0.000 0.000 0.307 207 W C 1.780 178.121 176.519 -0.298 0.000 1.200 207 W CA 1.668 58.891 57.345 -0.202 0.000 1.297 207 W CB -0.439 28.952 29.460 -0.114 0.000 1.140 207 W HN 0.237 nan 8.180 nan 0.000 0.507 208 L N -0.536 120.512 121.223 -0.293 0.000 2.079 208 L HA -0.278 4.062 4.340 0.000 0.000 0.210 208 L C 2.352 179.002 176.870 -0.366 0.000 1.081 208 L CA 1.412 55.879 54.840 -0.621 0.000 0.752 208 L CB -1.102 40.578 42.059 -0.632 0.000 0.896 208 L HN 0.001 nan 8.230 nan 0.000 0.433 209 Y N -0.213 119.970 120.300 -0.195 0.000 2.242 209 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 209 Y C 2.588 178.346 175.900 -0.238 0.000 1.137 209 Y CA 1.081 59.094 58.100 -0.145 0.000 1.181 209 Y CB -0.609 37.795 38.460 -0.093 0.000 0.989 209 Y HN 0.131 nan 8.280 nan 0.000 0.527 210 A N 0.024 122.702 122.820 -0.236 0.000 1.858 210 A HA -0.162 4.158 4.320 0.000 0.000 0.216 210 A C 2.479 179.731 177.584 -0.553 0.000 1.190 210 A CA 1.936 53.669 52.037 -0.506 0.000 0.617 210 A CB -1.334 17.039 19.000 -1.045 0.000 0.827 210 A HN 0.391 nan 8.150 nan 0.000 0.443 211 A N -0.681 121.742 122.820 -0.662 0.000 1.940 211 A HA -0.043 4.277 4.320 0.000 0.000 0.219 211 A C 2.244 179.687 177.584 -0.234 0.000 1.176 211 A CA 1.975 53.723 52.037 -0.482 0.000 0.631 211 A CB -0.908 17.776 19.000 -0.525 0.000 0.814 211 A HN 0.412 nan 8.150 nan 0.000 0.446 212 V N 0.058 119.875 119.914 -0.162 0.000 2.323 212 V HA -0.225 3.895 4.120 0.000 0.000 0.244 212 V C 2.384 178.409 176.094 -0.116 0.000 1.041 212 V CA 1.822 64.032 62.300 -0.149 0.000 1.025 212 V CB -0.620 31.130 31.823 -0.122 0.000 0.656 212 V HN 0.579 nan 8.190 nan 0.000 0.451 213 I N 0.534 121.047 120.570 -0.095 0.000 2.335 213 I HA -0.264 3.906 4.170 0.000 0.000 0.251 213 I C 1.755 177.823 176.117 -0.082 0.000 1.129 213 I CA 1.639 62.896 61.300 -0.071 0.000 1.402 213 I CB -0.447 37.514 38.000 -0.065 0.000 1.069 213 I HN 0.424 nan 8.210 nan 0.000 0.424 214 N N 0.475 119.103 118.700 -0.120 0.000 2.370 214 N HA 0.052 4.792 4.740 0.000 0.000 0.198 214 N C 1.261 176.724 175.510 -0.078 0.000 1.156 214 N CA 0.645 53.640 53.050 -0.091 0.000 0.839 214 N CB 0.669 39.089 38.487 -0.112 0.000 0.989 214 N HN 0.536 nan 8.380 nan 0.000 0.468 215 G N 0.978 109.725 108.800 -0.088 0.000 2.284 215 G HA2 -0.242 3.718 3.960 0.000 0.000 0.230 215 G HA3 -0.242 3.718 3.960 0.000 0.000 0.230 215 G C -0.009 174.832 174.900 -0.098 0.000 1.021 215 G CA -0.265 44.788 45.100 -0.079 0.000 0.619 215 G HN 0.377 nan 8.290 nan 0.000 0.510 216 D N 0.373 120.710 120.400 -0.106 0.000 2.390 216 D HA 0.544 5.184 4.640 0.000 0.000 0.249 216 D C 1.259 177.373 176.300 -0.309 0.000 1.144 216 D CA 0.081 54.020 54.000 -0.102 0.000 0.880 216 D CB 0.734 41.523 40.800 -0.020 0.000 1.182 216 D HN 0.412 nan 8.370 nan 0.000 0.451 217 R N 2.847 123.115 120.500 -0.387 0.000 2.591 217 R HA 0.052 4.392 4.340 0.000 0.000 0.288 217 R C 1.864 177.691 176.300 -0.788 0.000 0.947 217 R CA -0.371 55.321 56.100 -0.680 0.000 1.085 217 R CB 0.088 30.164 30.300 -0.374 0.000 1.618 217 R HN 0.631 nan 8.270 nan 0.000 0.524 218 W N 1.716 122.744 121.300 -0.453 0.000 2.303 218 W HA -0.267 4.393 4.660 0.000 0.000 0.287 218 W C 0.567 176.927 176.519 -0.264 0.000 1.213 218 W CA 0.961 58.134 57.345 -0.287 0.000 1.203 218 W CB -0.835 28.547 29.460 -0.131 0.000 1.136 218 W HN 0.073 nan 8.180 nan 0.000 0.547 219 F N 0.385 119.622 119.950 -1.188 0.000 2.780 219 F HA 0.385 4.912 4.527 0.000 0.000 0.299 219 F C 1.018 176.516 175.800 -0.504 0.000 1.146 219 F CA -0.872 56.449 58.000 -1.132 0.000 1.428 219 F CB -1.444 36.662 39.000 -1.490 0.000 1.115 219 F HN -0.322 nan 8.300 nan 0.000 0.583 220 L N 2.479 123.323 121.223 -0.631 0.000 2.452 220 L HA 0.206 4.546 4.340 0.000 0.000 0.267 220 L C -0.320 176.420 176.870 -0.216 0.000 1.188 220 L CA -0.445 54.188 54.840 -0.345 0.000 0.821 220 L CB 0.429 42.240 42.059 -0.414 0.000 1.102 220 L HN 0.331 nan 8.230 nan 0.000 0.470 221 N N -0.142 118.459 118.700 -0.165 0.000 2.571 221 N HA 0.325 5.065 4.740 0.000 0.000 0.273 221 N C -0.141 175.251 175.510 -0.196 0.000 1.340 221 N CA -1.201 51.716 53.050 -0.221 0.000 0.789 221 N CB 0.878 39.216 38.487 -0.248 0.000 1.514 221 N HN 0.485 nan 8.380 nan 0.000 0.499 222 R N -0.704 119.623 120.500 -0.289 0.000 2.275 222 R HA 0.249 4.589 4.340 0.000 0.000 0.199 222 R C -0.168 176.125 176.300 -0.012 0.000 0.989 222 R CA -0.118 55.890 56.100 -0.153 0.000 1.016 222 R CB -0.439 29.764 30.300 -0.161 0.000 0.918 222 R HN 0.404 nan 8.270 nan 0.000 0.473 223 F N 1.291 121.231 119.950 -0.017 0.000 2.535 223 F HA 0.052 4.580 4.527 0.000 0.000 0.332 223 F C 1.126 176.921 175.800 -0.009 0.000 1.208 223 F CA 0.177 58.173 58.000 -0.007 0.000 1.330 223 F CB 0.768 39.767 39.000 -0.001 0.000 1.167 223 F HN -0.028 nan 8.300 nan 0.000 0.597 224 T N -0.406 114.278 114.554 0.217 0.000 2.778 224 T HA 0.518 4.868 4.350 0.000 0.000 0.293 224 T C -1.229 173.518 174.700 0.077 0.000 1.144 224 T CA -0.436 61.730 62.100 0.109 0.000 1.010 224 T CB 1.970 70.882 68.868 0.074 0.000 1.325 224 T HN 0.714 nan 8.240 nan 0.000 0.515 225 T N 1.044 115.635 114.554 0.062 0.000 3.047 225 T HA 0.539 4.889 4.350 0.000 0.000 0.340 225 T C -0.401 174.343 174.700 0.073 0.000 1.421 225 T CA -0.129 62.011 62.100 0.066 0.000 1.090 225 T CB 1.011 69.944 68.868 0.108 0.000 1.292 225 T HN 1.053 nan 8.240 nan 0.000 0.480 226 T N 2.571 117.166 114.554 0.069 0.000 2.856 226 T HA 0.294 4.644 4.350 0.000 0.000 0.306 226 T C 1.541 176.309 174.700 0.114 0.000 1.062 226 T CA -0.527 61.615 62.100 0.070 0.000 1.083 226 T CB 0.585 69.484 68.868 0.053 0.000 0.984 226 T HN 0.494 nan 8.240 nan 0.000 0.542 227 L N 1.417 122.704 121.223 0.107 0.000 2.046 227 L HA 0.001 4.341 4.340 0.000 0.000 0.208 227 L C 2.212 179.190 176.870 0.181 0.000 1.077 227 L CA 1.828 56.761 54.840 0.154 0.000 0.747 227 L CB -1.551 40.575 42.059 0.111 0.000 0.896 227 L HN 0.794 nan 8.230 nan 0.000 0.432 228 N N -0.363 118.405 118.700 0.112 0.000 2.120 228 N HA -0.179 4.561 4.740 0.000 0.000 0.188 228 N C 1.499 177.050 175.510 0.067 0.000 1.024 228 N CA 1.493 54.593 53.050 0.082 0.000 0.852 228 N CB -0.127 38.391 38.487 0.052 0.000 1.003 228 N HN 0.390 nan 8.380 nan 0.000 0.424 229 D N -0.711 119.732 120.400 0.070 0.000 2.144 229 D HA -0.121 4.519 4.640 0.000 0.000 0.200 229 D C 1.583 177.905 176.300 0.037 0.000 0.978 229 D CA 0.447 54.471 54.000 0.040 0.000 0.833 229 D CB -0.321 40.500 40.800 0.034 0.000 0.961 229 D HN 0.259 nan 8.370 nan 0.000 0.470 230 F N 1.983 121.938 119.950 0.008 0.000 2.134 230 F HA -0.163 4.364 4.527 0.000 0.000 0.299 230 F C 1.846 177.657 175.800 0.019 0.000 1.097 230 F CA 1.187 59.189 58.000 0.003 0.000 1.264 230 F CB -0.216 38.793 39.000 0.015 0.000 1.001 230 F HN -0.149 nan 8.300 nan 0.000 0.479 231 N N 0.937 119.545 118.700 -0.153 0.000 2.106 231 N HA -0.150 4.590 4.740 0.000 0.000 0.188 231 N C 2.138 177.544 175.510 -0.175 0.000 1.029 231 N CA 1.561 54.503 53.050 -0.180 0.000 0.848 231 N CB -0.661 37.852 38.487 0.043 0.000 1.007 231 N HN 0.364 nan 8.380 nan 0.000 0.423 232 L N 0.654 121.818 121.223 -0.097 0.000 2.081 232 L HA -0.185 4.155 4.340 0.000 0.000 0.212 232 L C 2.155 178.972 176.870 -0.088 0.000 1.080 232 L CA 0.893 55.694 54.840 -0.066 0.000 0.754 232 L CB -0.262 41.775 42.059 -0.037 0.000 0.893 232 L HN -0.000 nan 8.230 nan 0.000 0.433 233 V N -0.666 119.154 119.914 -0.157 0.000 2.256 233 V HA -0.172 3.948 4.120 0.000 0.000 0.240 233 V C 2.653 178.675 176.094 -0.120 0.000 1.036 233 V CA 1.516 63.748 62.300 -0.113 0.000 1.008 233 V CB -0.883 30.832 31.823 -0.180 0.000 0.648 233 V HN 0.440 nan 8.190 nan 0.000 0.453 234 A N 0.095 122.629 122.820 -0.477 0.000 1.896 234 A HA -0.355 3.965 4.320 0.000 0.000 0.220 234 A C 2.237 179.795 177.584 -0.043 0.000 1.206 234 A CA 2.898 54.674 52.037 -0.435 0.000 0.647 234 A CB -0.727 17.808 19.000 -0.775 0.000 0.828 234 A HN 0.540 nan 8.150 nan 0.000 0.455 235 M N -1.194 118.376 119.600 -0.050 0.000 2.202 235 M HA -0.194 4.286 4.480 0.000 0.000 0.262 235 M C 2.099 178.412 176.300 0.022 0.000 1.063 235 M CA 1.822 57.137 55.300 0.025 0.000 1.097 235 M CB -0.386 32.215 32.600 0.002 0.000 1.382 235 M HN 0.362 nan 8.290 nan 0.000 0.413 236 K N -0.385 120.012 120.400 -0.007 0.000 2.148 236 K HA -0.131 4.189 4.320 0.000 0.000 0.204 236 K C 0.851 177.340 176.600 -0.184 0.000 1.050 236 K CA 1.170 57.397 56.287 -0.100 0.000 0.942 236 K CB -0.006 32.412 32.500 -0.136 0.000 0.724 236 K HN 0.319 nan 8.250 nan 0.000 0.446 237 Y N 0.792 121.068 120.300 -0.039 0.000 2.537 237 Y HA 0.060 4.610 4.550 0.000 0.000 0.303 237 Y C 0.143 176.154 175.900 0.184 0.000 1.176 237 Y CA -0.386 57.727 58.100 0.021 0.000 1.273 237 Y CB -0.454 37.940 38.460 -0.110 0.000 1.110 237 Y HN 0.137 nan 8.280 nan 0.000 0.518 238 N N -0.162 118.659 118.700 0.202 0.000 2.740 238 N HA -0.278 4.462 4.740 0.000 0.000 0.248 238 N C -1.464 174.196 175.510 0.250 0.000 1.062 238 N CA 0.376 53.530 53.050 0.173 0.000 0.704 238 N CB -1.482 37.072 38.487 0.112 0.000 0.968 238 N HN 0.278 nan 8.380 nan 0.000 0.547 239 Y N 0.272 120.600 120.300 0.046 0.000 2.420 239 Y HA 0.427 4.977 4.550 0.000 0.000 0.334 239 Y C 0.878 176.805 175.900 0.045 0.000 1.094 239 Y CA -0.892 57.238 58.100 0.049 0.000 1.126 239 Y CB 0.984 39.478 38.460 0.057 0.000 1.217 239 Y HN 0.048 nan 8.280 nan 0.000 0.462 240 E N 3.865 124.125 120.200 0.098 0.000 2.413 240 E HA 0.082 4.432 4.350 0.000 0.000 0.263 240 E C -2.389 174.319 176.600 0.180 0.000 1.015 240 E CA -1.440 55.017 56.400 0.095 0.000 0.916 240 E CB 0.417 30.134 29.700 0.030 0.000 0.947 240 E HN 0.322 nan 8.360 nan 0.000 0.440 241 P HA 0.025 nan 4.420 nan 0.000 0.269 241 P C -0.501 176.989 177.300 0.316 0.000 1.209 241 P CA -0.250 62.971 63.100 0.203 0.000 0.776 241 P CB 0.427 32.215 31.700 0.147 0.000 0.876 242 L N 3.738 125.192 121.223 0.385 0.000 2.264 242 L HA 0.430 4.771 4.340 0.000 0.000 0.289 242 L C 0.337 177.412 176.870 0.341 0.000 1.044 242 L CA 0.185 55.330 54.840 0.508 0.000 0.807 242 L CB 0.505 42.845 42.059 0.468 0.000 1.192 242 L HN 0.427 nan 8.230 nan 0.000 0.425 243 T N 0.673 115.351 114.554 0.206 0.000 2.936 243 T HA 0.263 4.613 4.350 0.000 0.000 0.282 243 T C 0.713 175.348 174.700 -0.109 0.000 1.003 243 T CA -0.392 61.631 62.100 -0.128 0.000 1.005 243 T CB 1.345 69.970 68.868 -0.406 0.000 1.097 243 T HN 0.573 nan 8.240 nan 0.000 0.532 244 Q N 0.461 120.219 119.800 -0.070 0.000 2.135 244 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 244 Q C 1.524 177.497 176.000 -0.046 0.000 0.981 244 Q CA 2.115 57.901 55.803 -0.028 0.000 0.856 244 Q CB -0.956 27.772 28.738 -0.017 0.000 0.902 244 Q HN 0.822 nan 8.270 nan 0.000 0.425 245 D N -0.801 119.525 120.400 -0.123 0.000 2.123 245 D HA -0.176 4.464 4.640 0.000 0.000 0.196 245 D C 1.652 177.953 176.300 0.002 0.000 0.992 245 D CA 1.402 55.350 54.000 -0.087 0.000 0.833 245 D CB -0.226 40.494 40.800 -0.135 0.000 0.954 245 D HN 0.456 nan 8.370 nan 0.000 0.455 246 H N -0.290 118.808 119.070 0.047 0.000 2.319 246 H HA -0.090 4.466 4.556 0.000 0.000 0.299 246 H C 2.429 177.783 175.328 0.042 0.000 1.092 246 H CA 1.556 57.636 56.048 0.052 0.000 1.302 246 H CB -1.021 28.781 29.762 0.068 0.000 1.373 246 H HN 0.203 nan 8.280 nan 0.000 0.497 247 V N -0.105 119.899 119.914 0.151 0.000 2.626 247 V HA -0.128 3.992 4.120 0.000 0.000 0.252 247 V C 1.669 177.795 176.094 0.052 0.000 1.067 247 V CA 1.993 64.345 62.300 0.087 0.000 1.081 247 V CB -0.152 31.706 31.823 0.059 0.000 0.686 247 V HN 0.097 nan 8.190 nan 0.000 0.468 248 D N 0.957 121.385 120.400 0.046 0.000 2.097 248 D HA -0.059 4.581 4.640 0.000 0.000 0.197 248 D C 2.163 178.482 176.300 0.031 0.000 0.984 248 D CA 2.006 56.023 54.000 0.028 0.000 0.826 248 D CB -0.176 40.637 40.800 0.021 0.000 0.973 248 D HN 0.532 nan 8.370 nan 0.000 0.460 249 I N 0.823 121.429 120.570 0.059 0.000 2.208 249 I HA -0.240 3.930 4.170 0.000 0.000 0.245 249 I C 2.133 178.269 176.117 0.031 0.000 1.097 249 I CA 0.817 62.157 61.300 0.066 0.000 1.363 249 I CB -0.193 37.874 38.000 0.112 0.000 1.051 249 I HN -0.047 nan 8.210 nan 0.000 0.413 250 L N 0.673 121.906 121.223 0.017 0.000 2.622 250 L HA -0.024 4.316 4.340 0.000 0.000 0.233 250 L C 2.447 179.215 176.870 -0.169 0.000 1.156 250 L CA 0.371 55.161 54.840 -0.083 0.000 0.866 250 L CB -1.031 41.017 42.059 -0.018 0.000 0.980 250 L HN 0.302 nan 8.230 nan 0.000 0.448 251 G N 1.617 110.372 108.800 -0.076 0.000 2.586 251 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 251 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 251 G C -0.639 174.193 174.900 -0.112 0.000 1.216 251 G CA 0.852 45.907 45.100 -0.074 0.000 0.786 251 G HN 0.300 nan 8.290 nan 0.000 0.583 252 P HA -0.109 nan 4.420 nan 0.000 0.214 252 P C 2.107 179.311 177.300 -0.161 0.000 1.169 252 P CA 0.994 64.043 63.100 -0.085 0.000 0.908 252 P CB -0.255 31.421 31.700 -0.040 0.000 0.791 253 L N -1.237 119.834 121.223 -0.253 0.000 2.261 253 L HA -0.179 4.162 4.340 0.000 0.000 0.216 253 L C 2.580 179.059 176.870 -0.651 0.000 1.114 253 L CA 1.424 56.007 54.840 -0.428 0.000 0.777 253 L CB -0.888 40.844 42.059 -0.545 0.000 0.910 253 L HN 0.103 nan 8.230 nan 0.000 0.440 254 S N -0.349 115.016 115.700 -0.558 0.000 2.345 254 S HA -0.137 4.333 4.470 0.000 0.000 0.219 254 S C 2.144 176.669 174.600 -0.125 0.000 1.031 254 S CA 1.065 59.061 58.200 -0.341 0.000 0.984 254 S CB -0.094 63.007 63.200 -0.164 0.000 0.874 254 S HN 0.419 nan 8.310 nan 0.000 0.451 255 A N 1.580 124.336 122.820 -0.108 0.000 1.849 255 A HA -0.143 4.177 4.320 0.000 0.000 0.216 255 A C 1.355 178.911 177.584 -0.047 0.000 1.225 255 A CA 1.438 53.441 52.037 -0.056 0.000 0.653 255 A CB -1.349 17.622 19.000 -0.050 0.000 0.844 255 A HN 0.740 nan 8.150 nan 0.000 0.453 256 Q N -0.481 119.283 119.800 -0.060 0.000 2.304 256 Q HA 0.182 4.522 4.340 0.000 0.000 0.301 256 Q C 1.032 177.017 176.000 -0.024 0.000 1.063 256 Q CA 1.747 57.525 55.803 -0.043 0.000 0.947 256 Q CB 0.173 28.880 28.738 -0.052 0.000 1.201 256 Q HN 1.202 nan 8.270 nan 0.000 0.389 257 T N -0.567 113.986 114.554 -0.002 0.000 7.880 257 T HA -0.229 4.121 4.350 0.000 0.000 0.303 257 T C 0.914 175.632 174.700 0.031 0.000 2.087 257 T CA 1.346 63.463 62.100 0.027 0.000 3.396 257 T CB -2.336 66.603 68.868 0.118 0.000 1.703 257 T HN 1.897 nan 8.240 nan 0.000 0.997 258 G N 1.669 110.483 108.800 0.023 0.000 2.341 258 G HA2 -0.202 3.758 3.960 0.000 0.000 0.292 258 G HA3 -0.202 3.758 3.960 0.000 0.000 0.292 258 G C -0.006 174.920 174.900 0.044 0.000 1.021 258 G CA 0.595 45.707 45.100 0.020 0.000 0.905 258 G HN 1.251 nan 8.290 nan 0.000 0.508 259 I N 0.511 121.151 120.570 0.117 0.000 2.378 259 I HA 0.581 4.751 4.170 0.000 0.000 0.291 259 I C 0.796 177.024 176.117 0.185 0.000 0.992 259 I CA -0.857 60.522 61.300 0.133 0.000 1.154 259 I CB 1.888 39.960 38.000 0.120 0.000 1.315 259 I HN 0.247 nan 8.210 nan 0.000 0.448 260 A N 5.551 128.429 122.820 0.096 0.000 2.488 260 A HA 0.251 4.571 4.320 0.000 0.000 0.249 260 A C 1.317 178.974 177.584 0.122 0.000 1.083 260 A CA -0.339 51.750 52.037 0.088 0.000 0.768 260 A CB 0.471 19.497 19.000 0.044 0.000 1.017 260 A HN 0.683 nan 8.150 nan 0.000 0.496 261 V N 3.452 123.452 119.914 0.144 0.000 2.277 261 V HA -0.323 3.797 4.120 0.000 0.000 0.253 261 V C 2.365 178.471 176.094 0.020 0.000 1.067 261 V CA 2.546 64.935 62.300 0.149 0.000 1.047 261 V CB -1.001 30.877 31.823 0.091 0.000 0.649 261 V HN 0.851 nan 8.190 nan 0.000 0.447 262 L N -0.658 120.567 121.223 0.003 0.000 2.217 262 L HA -0.126 4.214 4.340 0.000 0.000 0.211 262 L C 2.354 179.204 176.870 -0.033 0.000 1.107 262 L CA 1.228 56.048 54.840 -0.033 0.000 0.783 262 L CB -0.649 41.415 42.059 0.008 0.000 0.919 262 L HN 0.378 nan 8.230 nan 0.000 0.442 263 D N -0.077 120.318 120.400 -0.009 0.000 2.097 263 D HA -0.208 4.433 4.640 0.000 0.000 0.197 263 D C 2.106 178.371 176.300 -0.058 0.000 0.984 263 D CA 1.277 55.271 54.000 -0.010 0.000 0.826 263 D CB 0.082 40.879 40.800 -0.005 0.000 0.973 263 D HN 0.167 nan 8.370 nan 0.000 0.460 264 M N 0.648 120.182 119.600 -0.109 0.000 2.080 264 M HA -0.148 4.332 4.480 0.000 0.000 0.260 264 M C 2.279 178.456 176.300 -0.205 0.000 1.068 264 M CA 1.296 56.463 55.300 -0.221 0.000 1.109 264 M CB -0.706 31.637 32.600 -0.429 0.000 1.342 264 M HN 0.027 nan 8.290 nan 0.000 0.405 265 C N -0.003 119.147 119.300 -0.250 0.000 2.403 265 C HA -0.139 4.321 4.460 0.000 0.000 0.277 265 C C 2.867 177.783 174.990 -0.124 0.000 1.248 265 C CA 1.026 59.772 59.018 -0.453 0.000 1.762 265 C CB -1.891 25.491 27.740 -0.598 0.000 2.014 265 C HN 0.726 nan 8.230 nan 0.000 0.486 266 A N 0.117 122.924 122.820 -0.023 0.000 1.969 266 A HA 0.109 4.429 4.320 0.000 0.000 0.218 266 A C 2.327 179.962 177.584 0.086 0.000 1.169 266 A CA 1.949 54.036 52.037 0.084 0.000 0.635 266 A CB -0.684 18.384 19.000 0.112 0.000 0.810 266 A HN 0.575 nan 8.150 nan 0.000 0.445 267 A N -0.357 122.473 122.820 0.017 0.000 1.872 267 A HA 0.016 4.336 4.320 0.000 0.000 0.214 267 A C 2.175 179.746 177.584 -0.022 0.000 1.187 267 A CA 1.296 53.341 52.037 0.014 0.000 0.614 267 A CB -0.631 18.386 19.000 0.030 0.000 0.826 267 A HN 0.486 nan 8.150 nan 0.000 0.442 268 L N -0.274 120.914 121.223 -0.058 0.000 2.013 268 L HA -0.256 4.084 4.340 0.000 0.000 0.212 268 L C 2.665 179.527 176.870 -0.014 0.000 1.073 268 L CA 2.416 57.228 54.840 -0.046 0.000 0.753 268 L CB -0.358 41.704 42.059 0.006 0.000 0.890 268 L HN 0.557 nan 8.230 nan 0.000 0.432 269 K N 0.013 120.476 120.400 0.105 0.000 2.044 269 K HA -0.307 4.014 4.320 0.000 0.000 0.210 269 K C 1.954 178.503 176.600 -0.085 0.000 1.049 269 K CA 2.189 58.480 56.287 0.006 0.000 0.927 269 K CB -0.160 32.408 32.500 0.112 0.000 0.713 269 K HN 0.395 nan 8.250 nan 0.000 0.443 270 E N 0.558 120.763 120.200 0.009 0.000 2.031 270 E HA -0.199 4.151 4.350 0.000 0.000 0.193 270 E C 2.208 178.799 176.600 -0.015 0.000 0.994 270 E CA 1.369 57.794 56.400 0.041 0.000 0.800 270 E CB -0.106 29.669 29.700 0.124 0.000 0.752 270 E HN 0.307 nan 8.360 nan 0.000 0.447 271 L N 0.663 121.866 121.223 -0.033 0.000 1.978 271 L HA -0.292 4.049 4.340 0.000 0.000 0.218 271 L C 2.715 179.515 176.870 -0.117 0.000 1.075 271 L CA 1.380 56.202 54.840 -0.029 0.000 0.767 271 L CB -0.703 41.315 42.059 -0.070 0.000 0.890 271 L HN 0.305 nan 8.230 nan 0.000 0.434 272 L N -0.766 120.278 121.223 -0.298 0.000 2.021 272 L HA -0.315 4.025 4.340 0.000 0.000 0.215 272 L C 2.698 179.179 176.870 -0.649 0.000 1.074 272 L CA 1.683 56.142 54.840 -0.636 0.000 0.760 272 L CB -0.627 40.745 42.059 -1.145 0.000 0.889 272 L HN 0.430 nan 8.230 nan 0.000 0.433 273 Q N -0.834 118.700 119.800 -0.443 0.000 2.245 273 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 273 Q C 1.335 177.352 176.000 0.028 0.000 0.955 273 Q CA 0.772 56.508 55.803 -0.112 0.000 0.870 273 Q CB 0.089 28.802 28.738 -0.041 0.000 0.945 273 Q HN 0.495 nan 8.270 nan 0.000 0.461 274 N N -0.331 118.384 118.700 0.024 0.000 2.236 274 N HA 0.123 4.863 4.740 0.000 0.000 0.196 274 N C 0.412 175.976 175.510 0.090 0.000 1.114 274 N CA 0.855 53.950 53.050 0.075 0.000 0.859 274 N CB 1.215 39.763 38.487 0.101 0.000 0.982 274 N HN 0.229 nan 8.380 nan 0.000 0.493 275 G N 1.448 110.294 108.800 0.076 0.000 2.752 275 G HA2 -0.293 3.667 3.960 0.000 0.000 0.234 275 G HA3 -0.293 3.667 3.960 0.000 0.000 0.234 275 G C 0.249 175.240 174.900 0.151 0.000 1.367 275 G CA -0.068 45.093 45.100 0.100 0.000 0.879 275 G HN 0.227 nan 8.290 nan 0.000 0.563 276 M N 0.716 120.416 119.600 0.167 0.000 2.549 276 M HA 0.206 4.686 4.480 0.000 0.000 0.273 276 M C 1.061 177.416 176.300 0.091 0.000 1.213 276 M CA 0.296 55.746 55.300 0.250 0.000 0.976 276 M CB -0.264 32.505 32.600 0.282 0.000 1.457 276 M HN 0.645 nan 8.290 nan 0.000 0.485 277 N N 0.909 119.644 118.700 0.058 0.000 2.681 277 N HA -0.229 4.511 4.740 0.000 0.000 0.250 277 N C 0.895 176.375 175.510 -0.050 0.000 1.133 277 N CA 1.075 54.116 53.050 -0.015 0.000 0.732 277 N CB -1.636 36.803 38.487 -0.079 0.000 1.107 277 N HN 0.743 nan 8.380 nan 0.000 0.559 278 G N -0.848 107.946 108.800 -0.010 0.000 2.396 278 G HA2 -0.466 3.495 3.960 0.000 0.000 0.242 278 G HA3 -0.466 3.495 3.960 0.000 0.000 0.242 278 G C 0.387 175.262 174.900 -0.042 0.000 1.069 278 G CA 0.705 45.796 45.100 -0.015 0.000 0.633 278 G HN 0.729 nan 8.290 nan 0.000 0.517 279 R N 1.869 122.287 120.500 -0.136 0.000 2.924 279 R HA 0.416 4.757 4.340 0.000 0.000 0.272 279 R C 0.984 177.246 176.300 -0.063 0.000 1.012 279 R CA 1.280 57.232 56.100 -0.247 0.000 1.171 279 R CB 0.104 29.999 30.300 -0.674 0.000 1.086 279 R HN 0.551 nan 8.270 nan 0.000 0.489 280 T N -0.181 114.361 114.554 -0.019 0.000 2.932 280 T HA 0.569 4.919 4.350 0.000 0.000 0.289 280 T C 0.012 174.957 174.700 0.407 0.000 1.039 280 T CA -0.908 61.307 62.100 0.192 0.000 1.024 280 T CB 1.130 70.081 68.868 0.137 0.000 1.090 280 T HN 0.414 nan 8.240 nan 0.000 0.496 281 I N 2.875 123.687 120.570 0.404 0.000 2.411 281 I HA 0.334 4.504 4.170 0.000 0.000 0.284 281 I C -0.296 175.844 176.117 0.038 0.000 1.012 281 I CA -0.942 60.512 61.300 0.256 0.000 1.119 281 I CB 1.595 39.552 38.000 -0.071 0.000 1.261 281 I HN 0.744 nan 8.210 nan 0.000 0.448 282 L N 7.221 128.437 121.223 -0.011 0.000 3.660 282 L HA -0.280 4.061 4.340 0.000 0.000 0.440 282 L C 0.903 177.865 176.870 0.154 0.000 1.262 282 L CA 1.614 56.424 54.840 -0.051 0.000 0.837 282 L CB -1.195 40.624 42.059 -0.400 0.000 1.689 282 L HN 1.079 nan 8.230 nan 0.000 0.890 283 G N -1.711 107.190 108.800 0.168 0.000 4.365 283 G HA2 -0.346 3.614 3.960 0.000 0.000 0.214 283 G HA3 -0.346 3.614 3.960 0.000 0.000 0.214 283 G C 0.461 175.493 174.900 0.220 0.000 1.450 283 G CA 0.614 45.823 45.100 0.183 0.000 0.937 283 G HN 1.498 nan 8.290 nan 0.000 0.625 284 S N 1.152 117.048 115.700 0.327 0.000 2.549 284 S HA 0.371 4.841 4.470 0.000 0.000 0.278 284 S C 1.717 176.472 174.600 0.259 0.000 1.344 284 S CA 1.769 60.143 58.200 0.290 0.000 1.025 284 S CB 0.663 64.065 63.200 0.337 0.000 0.851 284 S HN 1.549 nan 8.310 nan 0.000 0.530 285 T N 1.115 115.774 114.554 0.174 0.000 3.010 285 T HA 0.325 4.675 4.350 0.000 0.000 0.257 285 T C 0.487 175.276 174.700 0.148 0.000 1.020 285 T CA -0.012 62.177 62.100 0.150 0.000 0.938 285 T CB -0.721 68.203 68.868 0.093 0.000 1.049 285 T HN 0.721 nan 8.240 nan 0.000 0.522 286 I N -1.358 119.287 120.570 0.125 0.000 2.686 286 I HA 0.539 4.709 4.170 0.000 0.000 0.295 286 I C -0.871 175.234 176.117 -0.020 0.000 1.114 286 I CA -1.891 59.455 61.300 0.076 0.000 1.038 286 I CB 1.878 39.894 38.000 0.025 0.000 1.238 286 I HN -0.182 nan 8.210 nan 0.000 0.420 287 L N 3.397 124.637 121.223 0.028 0.000 2.660 287 L HA 0.049 4.389 4.340 0.000 0.000 0.272 287 L C 0.422 176.985 176.870 -0.513 0.000 1.194 287 L CA 0.545 55.338 54.840 -0.079 0.000 0.945 287 L CB -0.368 41.791 42.059 0.166 0.000 1.212 287 L HN 0.639 nan 8.230 nan 0.000 0.490 288 E N 3.416 122.737 120.200 -1.465 0.000 2.283 288 E HA 0.092 4.442 4.350 0.000 0.000 0.278 288 E C -0.119 176.123 176.600 -0.598 0.000 1.027 288 E CA -0.376 55.311 56.400 -1.187 0.000 0.843 288 E CB 0.952 29.511 29.700 -1.902 0.000 1.062 288 E HN 0.564 nan 8.360 nan 0.000 0.401 289 D N 3.098 123.316 120.400 -0.304 0.000 2.620 289 D HA 0.020 4.661 4.640 0.000 0.000 0.260 289 D C -0.191 176.045 176.300 -0.106 0.000 1.367 289 D CA -0.100 53.816 54.000 -0.139 0.000 0.805 289 D CB 0.151 40.840 40.800 -0.185 0.000 1.096 289 D HN 0.432 nan 8.370 nan 0.000 0.488 290 E N 0.089 120.206 120.200 -0.138 0.000 2.444 290 E HA 0.142 4.492 4.350 0.000 0.000 0.191 290 E C -0.607 175.766 176.600 -0.378 0.000 1.041 290 E CA -0.094 56.136 56.400 -0.283 0.000 0.883 290 E CB 0.319 29.770 29.700 -0.415 0.000 1.024 290 E HN 0.256 nan 8.360 nan 0.000 0.470 291 F N 1.066 121.012 119.950 -0.007 0.000 2.445 291 F HA 0.142 4.669 4.527 0.000 0.000 0.348 291 F C 0.975 176.843 175.800 0.113 0.000 1.125 291 F CA -0.991 57.067 58.000 0.097 0.000 0.983 291 F CB 1.259 40.438 39.000 0.299 0.000 1.198 291 F HN -0.249 nan 8.300 nan 0.000 0.436 292 T N 0.304 115.003 114.554 0.241 0.000 2.788 292 T HA 0.235 4.585 4.350 0.000 0.000 0.287 292 T C -1.995 172.855 174.700 0.251 0.000 1.007 292 T CA -1.616 60.608 62.100 0.207 0.000 1.005 292 T CB 1.262 70.239 68.868 0.182 0.000 1.012 292 T HN 0.234 nan 8.240 nan 0.000 0.530 293 P HA -0.034 nan 4.420 nan 0.000 0.215 293 P C 1.231 178.658 177.300 0.211 0.000 1.153 293 P CA 0.647 63.858 63.100 0.185 0.000 0.853 293 P CB -0.133 31.655 31.700 0.146 0.000 0.788 294 F N 0.903 120.908 119.950 0.093 0.000 2.095 294 F HA -0.205 4.322 4.527 0.000 0.000 0.298 294 F C 1.789 177.652 175.800 0.105 0.000 1.104 294 F CA 1.697 59.749 58.000 0.087 0.000 1.232 294 F CB -0.804 38.247 39.000 0.087 0.000 0.987 294 F HN -0.144 nan 8.300 nan 0.000 0.475 295 D N 0.006 120.523 120.400 0.196 0.000 2.103 295 D HA -0.198 4.442 4.640 0.000 0.000 0.190 295 D C 2.590 178.948 176.300 0.098 0.000 0.997 295 D CA 1.941 56.007 54.000 0.110 0.000 0.833 295 D CB -0.848 40.090 40.800 0.230 0.000 0.961 295 D HN 0.213 nan 8.370 nan 0.000 0.447 296 V N 1.190 121.246 119.914 0.237 0.000 2.231 296 V HA -0.263 3.857 4.120 0.000 0.000 0.248 296 V C 2.774 178.926 176.094 0.097 0.000 1.054 296 V CA 1.475 63.938 62.300 0.272 0.000 1.015 296 V CB -0.610 31.337 31.823 0.206 0.000 0.638 296 V HN 0.055 nan 8.190 nan 0.000 0.444 297 V N 0.458 120.370 119.914 -0.003 0.000 2.453 297 V HA -0.300 3.820 4.120 0.000 0.000 0.252 297 V C 2.515 178.525 176.094 -0.139 0.000 1.068 297 V CA 2.474 64.729 62.300 -0.075 0.000 1.070 297 V CB -1.011 30.754 31.823 -0.097 0.000 0.664 297 V HN 0.593 nan 8.190 nan 0.000 0.461 298 R N 0.216 120.575 120.500 -0.235 0.000 2.153 298 R HA -0.105 4.235 4.340 0.000 0.000 0.218 298 R C 2.108 178.326 176.300 -0.137 0.000 1.072 298 R CA 1.522 57.467 56.100 -0.259 0.000 0.990 298 R CB -0.066 30.000 30.300 -0.391 0.000 0.889 298 R HN 0.590 nan 8.270 nan 0.000 0.452 299 Q N -0.851 118.909 119.800 -0.066 0.000 2.282 299 Q HA 0.081 4.422 4.340 0.000 0.000 0.206 299 Q C 0.600 176.634 176.000 0.056 0.000 0.878 299 Q CA 0.028 55.803 55.803 -0.046 0.000 0.944 299 Q CB 0.580 29.226 28.738 -0.153 0.000 1.100 299 Q HN 0.414 nan 8.270 nan 0.000 0.509 300 C N -1.879 117.462 119.300 0.067 0.000 2.683 300 C HA 0.242 4.703 4.460 0.000 0.000 0.491 300 C C 2.461 177.459 174.990 0.013 0.000 1.342 300 C CA 0.090 59.150 59.018 0.069 0.000 2.476 300 C CB 0.024 27.810 27.740 0.076 0.000 3.150 300 C HN 0.427 nan 8.230 nan 0.000 0.551 301 S N 0.451 116.144 115.700 -0.011 0.000 2.344 301 S HA 0.279 4.749 4.470 0.000 0.000 0.217 301 S C 0.901 175.490 174.600 -0.019 0.000 1.033 301 S CA 1.671 59.859 58.200 -0.021 0.000 1.017 301 S CB -0.323 62.857 63.200 -0.034 0.000 0.941 301 S HN 0.787 nan 8.310 nan 0.000 0.430 302 G N 0.000 108.782 108.800 -0.030 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925