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 3duf_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 Q N 1.026 120.842 119.800 0.027 0.000 2.314 2 Q HA 0.637 4.977 4.340 0.001 0.000 0.258 2 Q C -0.463 175.544 176.000 0.011 0.000 0.954 2 Q CA 0.533 56.349 55.803 0.021 0.000 0.890 2 Q CB 1.106 29.854 28.738 0.017 0.000 1.210 2 Q HN 0.722 nan 8.270 nan 0.000 0.410 3 M N 0.713 120.310 119.600 -0.005 0.000 2.531 3 M HA 0.320 4.801 4.480 0.001 0.000 0.286 3 M C -0.125 176.120 176.300 -0.092 0.000 1.232 3 M CA -0.835 54.450 55.300 -0.025 0.000 0.877 3 M CB 2.432 35.033 32.600 0.001 0.000 1.726 3 M HN 0.574 nan 8.290 nan 0.000 0.463 4 T N -1.910 112.587 114.554 -0.095 0.000 2.881 4 T HA 0.404 4.755 4.350 0.001 0.000 0.278 4 T C 0.857 175.485 174.700 -0.122 0.000 0.982 4 T CA -0.837 61.164 62.100 -0.164 0.000 0.989 4 T CB 1.256 70.074 68.868 -0.085 0.000 1.058 4 T HN 0.879 nan 8.240 nan 0.000 0.529 5 M N 0.707 120.223 119.600 -0.140 0.000 2.108 5 M HA -0.093 4.388 4.480 0.001 0.000 0.261 5 M C 2.131 178.482 176.300 0.085 0.000 1.066 5 M CA 1.677 56.962 55.300 -0.025 0.000 1.107 5 M CB -0.478 32.115 32.600 -0.013 0.000 1.356 5 M HN 0.616 nan 8.290 nan 0.000 0.406 6 V N 0.489 120.482 119.914 0.131 0.000 2.407 6 V HA -0.314 3.806 4.120 0.001 0.000 0.248 6 V C 1.919 178.031 176.094 0.030 0.000 1.055 6 V CA 2.208 64.568 62.300 0.100 0.000 1.049 6 V CB -0.471 31.331 31.823 -0.036 0.000 0.662 6 V HN 0.654 nan 8.190 nan 0.000 0.455 7 Q N -0.290 119.516 119.800 0.010 0.000 2.167 7 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 7 Q C 2.356 178.360 176.000 0.007 0.000 0.970 7 Q CA 1.565 57.370 55.803 0.002 0.000 0.855 7 Q CB -0.367 28.369 28.738 -0.003 0.000 0.911 7 Q HN 0.768 nan 8.270 nan 0.000 0.438 8 A N 0.799 123.627 122.820 0.013 0.000 1.930 8 A HA -0.144 4.177 4.320 0.001 0.000 0.217 8 A C 1.999 179.580 177.584 -0.005 0.000 1.175 8 A CA 0.950 52.996 52.037 0.015 0.000 0.627 8 A CB -0.467 18.552 19.000 0.030 0.000 0.815 8 A HN 0.278 nan 8.150 nan 0.000 0.443 9 I N -0.343 120.237 120.570 0.017 0.000 2.202 9 I HA -0.217 3.953 4.170 0.001 0.000 0.242 9 I C 2.558 178.646 176.117 -0.048 0.000 1.091 9 I CA 1.759 63.053 61.300 -0.010 0.000 1.368 9 I CB -0.559 37.480 38.000 0.065 0.000 1.058 9 I HN 0.251 nan 8.210 nan 0.000 0.410 10 T N -0.452 114.088 114.554 -0.024 0.000 2.788 10 T HA -0.238 4.113 4.350 0.001 0.000 0.268 10 T C 1.550 176.234 174.700 -0.027 0.000 1.044 10 T CA 1.842 63.926 62.100 -0.026 0.000 1.139 10 T CB -0.372 68.490 68.868 -0.010 0.000 0.867 10 T HN 0.354 nan 8.240 nan 0.000 0.454 11 D N 1.046 121.433 120.400 -0.023 0.000 2.144 11 D HA 0.008 4.649 4.640 0.001 0.000 0.200 11 D C 2.227 178.492 176.300 -0.057 0.000 0.978 11 D CA 1.095 55.083 54.000 -0.020 0.000 0.833 11 D CB -0.306 40.491 40.800 -0.005 0.000 0.961 11 D HN 0.342 nan 8.370 nan 0.000 0.470 12 A N 0.168 122.929 122.820 -0.099 0.000 1.877 12 A HA -0.104 4.216 4.320 0.001 0.000 0.216 12 A C 2.399 179.890 177.584 -0.155 0.000 1.186 12 A CA 1.169 53.111 52.037 -0.159 0.000 0.620 12 A CB -0.896 17.977 19.000 -0.211 0.000 0.822 12 A HN 0.348 nan 8.150 nan 0.000 0.443 13 L N -1.155 119.980 121.223 -0.146 0.000 2.042 13 L HA -0.189 4.151 4.340 0.001 0.000 0.210 13 L C 2.819 179.603 176.870 -0.143 0.000 1.076 13 L CA 1.781 56.528 54.840 -0.155 0.000 0.749 13 L CB -0.525 41.452 42.059 -0.137 0.000 0.893 13 L HN 0.433 nan 8.230 nan 0.000 0.432 14 R N 0.626 121.084 120.500 -0.070 0.000 2.096 14 R HA -0.132 4.209 4.340 0.001 0.000 0.235 14 R C 2.270 178.560 176.300 -0.016 0.000 1.127 14 R CA 1.294 57.397 56.100 0.004 0.000 0.968 14 R CB -0.151 30.208 30.300 0.097 0.000 0.861 14 R HN 0.343 nan 8.270 nan 0.000 0.440 15 I N 0.625 121.169 120.570 -0.044 0.000 2.315 15 I HA -0.198 3.972 4.170 0.001 0.000 0.248 15 I C 2.047 178.118 176.117 -0.077 0.000 1.117 15 I CA 0.981 62.257 61.300 -0.040 0.000 1.404 15 I CB -0.137 37.827 38.000 -0.059 0.000 1.071 15 I HN 0.136 nan 8.210 nan 0.000 0.419 16 E N 0.619 120.744 120.200 -0.125 0.000 2.158 16 E HA -0.069 4.281 4.350 0.001 0.000 0.191 16 E C 2.320 178.813 176.600 -0.179 0.000 0.982 16 E CA 0.816 57.135 56.400 -0.136 0.000 0.823 16 E CB -0.076 29.535 29.700 -0.148 0.000 0.766 16 E HN 0.474 nan 8.360 nan 0.000 0.468 17 L N 0.549 121.592 121.223 -0.300 0.000 2.141 17 L HA -0.159 4.182 4.340 0.001 0.000 0.209 17 L C 2.393 179.014 176.870 -0.415 0.000 1.094 17 L CA 1.015 55.527 54.840 -0.547 0.000 0.763 17 L CB -0.133 41.222 42.059 -1.174 0.000 0.908 17 L HN -0.012 nan 8.230 nan 0.000 0.437 18 K N 0.047 120.347 120.400 -0.167 0.000 2.186 18 K HA -0.056 4.265 4.320 0.001 0.000 0.202 18 K C 1.670 178.289 176.600 0.033 0.000 1.052 18 K CA 1.181 57.515 56.287 0.078 0.000 0.965 18 K CB -0.014 32.590 32.500 0.173 0.000 0.746 18 K HN 0.262 nan 8.250 nan 0.000 0.457 19 N N -0.383 118.307 118.700 -0.017 0.000 2.207 19 N HA -0.100 4.640 4.740 0.001 0.000 0.182 19 N C -0.458 175.046 175.510 -0.010 0.000 1.020 19 N CA 0.688 53.732 53.050 -0.010 0.000 0.858 19 N CB 0.213 38.685 38.487 -0.025 0.000 0.991 19 N HN 0.074 nan 8.380 nan 0.000 0.427 20 D N -0.225 120.158 120.400 -0.028 0.000 2.471 20 D HA 0.163 4.803 4.640 0.001 0.000 0.245 20 D C -1.971 174.329 176.300 -0.001 0.000 1.116 20 D CA -2.309 51.684 54.000 -0.011 0.000 0.853 20 D CB 1.732 42.524 40.800 -0.014 0.000 1.123 20 D HN 0.050 nan 8.370 nan 0.000 0.540 21 P HA -0.047 nan 4.420 nan 0.000 0.236 21 P C 0.460 177.825 177.300 0.109 0.000 1.172 21 P CA 0.354 63.491 63.100 0.062 0.000 0.759 21 P CB 0.568 32.308 31.700 0.068 0.000 0.843 22 N N -0.404 118.349 118.700 0.089 0.000 2.373 22 N HA 0.027 4.768 4.740 0.001 0.000 0.181 22 N C 0.407 176.058 175.510 0.236 0.000 1.082 22 N CA 0.170 53.320 53.050 0.167 0.000 0.885 22 N CB 0.181 38.688 38.487 0.033 0.000 0.977 22 N HN 0.061 nan 8.380 nan 0.000 0.462 23 V N 2.518 122.494 119.914 0.103 0.000 2.572 23 V HA 0.143 4.263 4.120 0.001 0.000 0.291 23 V C 0.434 176.567 176.094 0.064 0.000 1.039 23 V CA 0.148 62.480 62.300 0.053 0.000 1.055 23 V CB 0.807 32.595 31.823 -0.058 0.000 0.969 23 V HN 0.031 nan 8.190 nan 0.000 0.482 24 L N 5.738 127.012 121.223 0.085 0.000 2.333 24 L HA 0.702 5.042 4.340 0.001 0.000 0.263 24 L C -0.726 176.148 176.870 0.006 0.000 1.014 24 L CA -0.691 54.212 54.840 0.104 0.000 0.820 24 L CB 2.347 44.537 42.059 0.219 0.000 1.352 24 L HN 0.429 nan 8.230 nan 0.000 0.421 25 I N 1.855 122.388 120.570 -0.063 0.000 2.569 25 I HA 0.531 4.701 4.170 0.001 0.000 0.290 25 I C -1.168 174.748 176.117 -0.335 0.000 1.088 25 I CA -0.436 60.710 61.300 -0.258 0.000 1.047 25 I CB 1.916 39.791 38.000 -0.208 0.000 1.237 25 I HN 0.472 nan 8.210 nan 0.000 0.421 26 F N 3.076 122.763 119.950 -0.438 0.000 2.779 26 F HA 0.983 5.510 4.527 0.001 0.000 0.316 26 F C -0.045 175.603 175.800 -0.254 0.000 1.164 26 F CA -0.720 56.956 58.000 -0.540 0.000 0.924 26 F CB 1.312 39.753 39.000 -0.931 0.000 1.348 26 F HN 0.709 nan 8.300 nan 0.000 0.467 27 G N 0.168 108.984 108.800 0.026 0.000 2.350 27 G HA2 0.273 4.233 3.960 0.001 0.000 0.276 27 G HA3 0.273 4.233 3.960 0.001 0.000 0.276 27 G C -2.108 172.821 174.900 0.047 0.000 1.313 27 G CA -1.090 44.029 45.100 0.031 0.000 0.903 27 G HN 0.846 nan 8.290 nan 0.000 0.490 28 E N 1.425 121.648 120.200 0.039 0.000 2.180 28 E HA 0.389 4.739 4.350 0.001 0.000 0.283 28 E C -0.576 176.040 176.600 0.026 0.000 1.061 28 E CA -0.058 56.367 56.400 0.041 0.000 0.861 28 E CB 0.542 30.270 29.700 0.046 0.000 1.056 28 E HN 0.432 nan 8.360 nan 0.000 0.407 29 D N 2.074 122.490 120.400 0.026 0.000 2.723 29 D HA -0.158 4.483 4.640 0.001 0.000 0.236 29 D C 0.470 176.769 176.300 -0.002 0.000 1.138 29 D CA 0.949 54.957 54.000 0.014 0.000 0.676 29 D CB -1.042 39.764 40.800 0.010 0.000 1.069 29 D HN 0.363 nan 8.370 nan 0.000 0.430 30 V N -3.141 116.769 119.914 -0.006 0.000 3.271 30 V HA 0.555 4.676 4.120 0.001 0.000 0.327 30 V C 1.358 177.443 176.094 -0.015 0.000 1.389 30 V CA 0.912 63.197 62.300 -0.027 0.000 1.156 30 V CB 0.952 32.739 31.823 -0.060 0.000 1.103 30 V HN 0.197 nan 8.190 nan 0.000 0.453 31 G N 1.324 110.130 108.800 0.010 0.000 3.223 31 G HA2 0.190 4.151 3.960 0.001 0.000 0.198 31 G HA3 0.190 4.151 3.960 0.001 0.000 0.198 31 G C 1.220 176.135 174.900 0.026 0.000 1.980 31 G CA 0.744 45.862 45.100 0.031 0.000 0.828 31 G HN 0.770 nan 8.290 nan 0.000 0.680 32 V N 0.095 120.027 119.914 0.029 0.000 2.568 32 V HA -0.177 3.944 4.120 0.001 0.000 0.253 32 V C 2.172 178.271 176.094 0.008 0.000 1.072 32 V CA 2.636 64.948 62.300 0.020 0.000 1.084 32 V CB -0.968 30.866 31.823 0.020 0.000 0.676 32 V HN 0.449 nan 8.190 nan 0.000 0.469 33 N N 1.214 119.917 118.700 0.004 0.000 2.216 33 N HA 0.112 4.853 4.740 0.001 0.000 0.183 33 N C 1.590 177.088 175.510 -0.018 0.000 1.017 33 N CA 2.020 55.065 53.050 -0.008 0.000 0.861 33 N CB -0.092 38.389 38.487 -0.010 0.000 0.986 33 N HN 0.806 nan 8.380 nan 0.000 0.428 34 G N -1.817 106.973 108.800 -0.016 0.000 2.176 34 G HA2 -0.055 3.905 3.960 0.001 0.000 0.253 34 G HA3 -0.055 3.905 3.960 0.001 0.000 0.253 34 G C 0.611 175.487 174.900 -0.039 0.000 0.979 34 G CA 0.414 45.500 45.100 -0.023 0.000 0.641 34 G HN 1.171 nan 8.290 nan 0.000 0.530 35 G N -2.399 106.374 108.800 -0.045 0.000 2.707 35 G HA2 0.150 4.110 3.960 0.001 0.000 0.686 35 G HA3 0.150 4.110 3.960 0.001 0.000 0.686 35 G C 0.784 175.613 174.900 -0.118 0.000 1.315 35 G CA 0.211 45.274 45.100 -0.061 0.000 0.832 35 G HN 1.344 nan 8.290 nan 0.000 0.573 36 V N -0.307 119.501 119.914 -0.176 0.000 2.324 36 V HA -0.101 4.019 4.120 0.001 0.000 0.250 36 V C 1.983 177.670 176.094 -0.678 0.000 1.060 36 V CA 2.782 64.828 62.300 -0.423 0.000 1.042 36 V CB -0.667 30.815 31.823 -0.568 0.000 0.650 36 V HN 0.591 nan 8.190 nan 0.000 0.450 37 F N -0.231 119.622 119.950 -0.162 0.000 2.850 37 F HA 0.468 4.996 4.527 0.001 0.000 0.306 37 F C 1.169 176.820 175.800 -0.248 0.000 1.162 37 F CA -0.604 57.240 58.000 -0.259 0.000 1.327 37 F CB -0.372 38.292 39.000 -0.559 0.000 0.953 37 F HN -0.026 nan 8.300 nan 0.000 0.507 38 R N -1.112 119.348 120.500 -0.068 0.000 3.946 38 R HA -0.297 4.043 4.340 0.001 0.000 0.329 38 R C 1.522 177.790 176.300 -0.054 0.000 1.209 38 R CA 0.482 56.549 56.100 -0.054 0.000 0.909 38 R CB -2.109 28.167 30.300 -0.041 0.000 1.355 38 R HN 0.430 nan 8.270 nan 0.000 0.539 39 A N 0.814 123.595 122.820 -0.065 0.000 1.940 39 A HA -0.164 4.156 4.320 0.001 0.000 0.219 39 A C 1.989 179.549 177.584 -0.039 0.000 1.176 39 A CA 1.977 53.978 52.037 -0.059 0.000 0.631 39 A CB -0.318 18.653 19.000 -0.048 0.000 0.814 39 A HN 0.550 nan 8.150 nan 0.000 0.446 40 T N -2.431 112.101 114.554 -0.036 0.000 3.214 40 T HA 0.344 4.695 4.350 0.001 0.000 0.264 40 T C 0.078 174.773 174.700 -0.008 0.000 1.012 40 T CA 0.038 62.122 62.100 -0.027 0.000 0.901 40 T CB -0.044 68.801 68.868 -0.040 0.000 1.070 40 T HN 0.307 nan 8.240 nan 0.000 0.561 41 E N 1.577 121.770 120.200 -0.011 0.000 2.406 41 E HA 0.403 4.753 4.350 0.001 0.000 0.258 41 E C 1.441 178.048 176.600 0.012 0.000 1.043 41 E CA 1.355 57.753 56.400 -0.003 0.000 0.929 41 E CB -0.566 29.128 29.700 -0.010 0.000 0.969 41 E HN 0.515 nan 8.360 nan 0.000 0.462 42 G N 3.675 112.487 108.800 0.019 0.000 2.175 42 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 42 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 42 G C 0.797 175.731 174.900 0.058 0.000 0.982 42 G CA 0.349 45.465 45.100 0.026 0.000 0.641 42 G HN 0.507 nan 8.290 nan 0.000 0.527 43 L N -0.108 121.169 121.223 0.091 0.000 2.095 43 L HA 0.048 4.389 4.340 0.001 0.000 0.204 43 L C 2.810 179.816 176.870 0.226 0.000 1.080 43 L CA 1.806 56.765 54.840 0.199 0.000 0.759 43 L CB -0.444 41.706 42.059 0.152 0.000 0.914 43 L HN 0.441 nan 8.230 nan 0.000 0.439 44 Q N 0.448 120.327 119.800 0.132 0.000 2.050 44 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 44 Q C 2.288 178.339 176.000 0.085 0.000 0.980 44 Q CA 1.804 57.682 55.803 0.126 0.000 0.840 44 Q CB -0.080 28.712 28.738 0.090 0.000 0.898 44 Q HN 0.499 nan 8.270 nan 0.000 0.424 45 A N 0.541 123.386 122.820 0.042 0.000 2.024 45 A HA -0.239 4.082 4.320 0.001 0.000 0.220 45 A C 1.813 179.365 177.584 -0.054 0.000 1.164 45 A CA 1.725 53.762 52.037 -0.000 0.000 0.643 45 A CB -0.476 18.519 19.000 -0.008 0.000 0.806 45 A HN 0.590 nan 8.150 nan 0.000 0.451 46 E N -1.825 118.320 120.200 -0.092 0.000 2.102 46 E HA -0.002 4.348 4.350 0.001 0.000 0.190 46 E C 0.957 177.235 176.600 -0.535 0.000 0.971 46 E CA 0.718 56.909 56.400 -0.347 0.000 0.821 46 E CB 0.025 29.437 29.700 -0.479 0.000 0.777 46 E HN 0.643 nan 8.360 nan 0.000 0.460 47 F N -0.230 119.733 119.950 0.022 0.000 2.704 47 F HA 0.350 4.878 4.527 0.001 0.000 0.304 47 F C 0.772 176.597 175.800 0.041 0.000 1.094 47 F CA 0.486 58.505 58.000 0.031 0.000 1.275 47 F CB 1.432 40.452 39.000 0.034 0.000 1.073 47 F HN 0.076 nan 8.300 nan 0.000 0.586 48 G N 0.864 109.761 108.800 0.162 0.000 2.663 48 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 48 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 48 G C 0.274 175.264 174.900 0.150 0.000 1.246 48 G CA -0.260 44.913 45.100 0.122 0.000 0.795 48 G HN 0.248 nan 8.290 nan 0.000 0.627 49 E N -0.150 120.119 120.200 0.115 0.000 2.267 49 E HA -0.180 4.170 4.350 0.001 0.000 0.197 49 E C 2.205 178.905 176.600 0.167 0.000 0.998 49 E CA 1.720 58.205 56.400 0.141 0.000 0.830 49 E CB 0.017 29.760 29.700 0.072 0.000 0.751 49 E HN 0.602 nan 8.360 nan 0.000 0.491 50 D N -0.221 120.238 120.400 0.100 0.000 2.224 50 D HA -0.181 4.460 4.640 0.001 0.000 0.205 50 D C 1.569 177.978 176.300 0.182 0.000 0.965 50 D CA 0.657 54.685 54.000 0.047 0.000 0.852 50 D CB -0.065 40.749 40.800 0.022 0.000 0.947 50 D HN 0.115 nan 8.370 nan 0.000 0.494 51 R N 0.162 120.804 120.500 0.237 0.000 2.175 51 R HA 0.238 4.579 4.340 0.001 0.000 0.202 51 R C 0.290 176.718 176.300 0.213 0.000 1.018 51 R CA 0.193 56.423 56.100 0.217 0.000 1.029 51 R CB 0.594 30.998 30.300 0.174 0.000 0.959 51 R HN 0.113 nan 8.270 nan 0.000 0.480 52 V N 2.575 122.636 119.914 0.245 0.000 2.525 52 V HA 0.468 4.588 4.120 0.001 0.000 0.299 52 V C -0.951 175.264 176.094 0.200 0.000 1.034 52 V CA -0.942 61.409 62.300 0.085 0.000 0.863 52 V CB 1.543 33.409 31.823 0.072 0.000 0.999 52 V HN 0.203 nan 8.190 nan 0.000 0.423 53 F N 0.645 120.645 119.950 0.084 0.000 2.693 53 F HA 0.659 5.187 4.527 0.001 0.000 0.309 53 F C -0.768 175.081 175.800 0.082 0.000 1.129 53 F CA -1.115 56.919 58.000 0.056 0.000 0.948 53 F CB 1.086 40.093 39.000 0.011 0.000 1.315 53 F HN 0.349 nan 8.300 nan 0.000 0.447 54 D N 1.184 121.732 120.400 0.248 0.000 2.329 54 D HA 0.459 5.100 4.640 0.001 0.000 0.246 54 D C -0.098 176.341 176.300 0.232 0.000 1.111 54 D CA 0.256 54.355 54.000 0.165 0.000 0.941 54 D CB 2.029 42.893 40.800 0.108 0.000 1.169 54 D HN 0.817 nan 8.370 nan 0.000 0.441 55 T N -2.137 112.515 114.554 0.163 0.000 2.907 55 T HA 0.613 4.964 4.350 0.001 0.000 0.290 55 T C -2.630 172.121 174.700 0.086 0.000 1.066 55 T CA -1.733 60.456 62.100 0.148 0.000 1.012 55 T CB 1.366 70.336 68.868 0.171 0.000 1.184 55 T HN -0.040 nan 8.240 nan 0.000 0.522 56 P HA 0.228 nan 4.420 nan 0.000 0.272 56 P C -0.575 176.745 177.300 0.034 0.000 1.254 56 P CA -0.656 62.466 63.100 0.036 0.000 0.795 56 P CB 0.315 32.029 31.700 0.023 0.000 1.022 57 L N 0.748 121.980 121.223 0.015 0.000 2.387 57 L HA 0.508 4.849 4.340 0.001 0.000 0.267 57 L C -0.662 176.204 176.870 -0.007 0.000 1.197 57 L CA 0.036 54.876 54.840 0.000 0.000 1.070 57 L CB -1.080 40.969 42.059 -0.016 0.000 1.349 57 L HN 0.354 nan 8.230 nan 0.000 0.422 58 A N 2.405 125.231 122.820 0.009 0.000 2.485 58 A HA 0.400 4.721 4.320 0.001 0.000 0.285 58 A C 0.179 177.782 177.584 0.032 0.000 1.045 58 A CA -0.607 51.435 52.037 0.010 0.000 0.792 58 A CB 1.135 20.143 19.000 0.013 0.000 1.307 58 A HN 0.533 nan 8.150 nan 0.000 0.406 59 E N 1.043 121.260 120.200 0.028 0.000 2.031 59 E HA -0.099 4.252 4.350 0.001 0.000 0.193 59 E C 2.034 178.669 176.600 0.059 0.000 0.994 59 E CA 2.178 58.611 56.400 0.053 0.000 0.800 59 E CB -0.118 29.617 29.700 0.058 0.000 0.752 59 E HN 0.632 nan 8.360 nan 0.000 0.447 60 S N -0.059 115.669 115.700 0.047 0.000 2.365 60 S HA -0.171 4.300 4.470 0.001 0.000 0.225 60 S C 2.065 176.695 174.600 0.051 0.000 1.039 60 S CA 1.282 59.509 58.200 0.045 0.000 1.033 60 S CB -0.857 62.363 63.200 0.033 0.000 0.887 60 S HN 0.509 nan 8.310 nan 0.000 0.447 61 G N 1.323 110.150 108.800 0.046 0.000 2.450 61 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 61 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 61 G C 1.307 176.252 174.900 0.076 0.000 1.130 61 G CA 0.731 45.859 45.100 0.047 0.000 0.760 61 G HN 0.508 nan 8.290 nan 0.000 0.557 62 I N 0.986 121.621 120.570 0.108 0.000 2.353 62 I HA -0.035 4.136 4.170 0.001 0.000 0.248 62 I C 3.056 179.292 176.117 0.198 0.000 1.119 62 I CA 0.865 62.278 61.300 0.189 0.000 1.417 62 I CB -0.433 37.674 38.000 0.178 0.000 1.078 62 I HN 0.245 nan 8.210 nan 0.000 0.421 63 G N 0.704 109.579 108.800 0.124 0.000 2.421 63 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 63 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 63 G C 1.721 176.678 174.900 0.097 0.000 1.171 63 G CA 0.818 45.981 45.100 0.106 0.000 0.775 63 G HN 0.473 nan 8.290 nan 0.000 0.543 64 G N 0.816 109.659 108.800 0.071 0.000 2.421 64 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 64 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 64 G C 1.769 176.697 174.900 0.045 0.000 1.171 64 G CA 1.007 46.135 45.100 0.046 0.000 0.775 64 G HN 0.377 nan 8.290 nan 0.000 0.543 65 L N 1.365 122.619 121.223 0.050 0.000 2.013 65 L HA -0.030 4.311 4.340 0.001 0.000 0.212 65 L C 3.163 180.058 176.870 0.042 0.000 1.073 65 L CA 2.304 57.144 54.840 -0.001 0.000 0.753 65 L CB -0.604 41.421 42.059 -0.058 0.000 0.890 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 A N -0.582 122.351 122.820 0.189 0.000 1.940 66 A HA -0.200 4.121 4.320 0.001 0.000 0.219 66 A C 2.249 179.919 177.584 0.143 0.000 1.176 66 A CA 2.121 54.324 52.037 0.277 0.000 0.631 66 A CB -0.874 18.299 19.000 0.289 0.000 0.814 66 A HN 0.533 nan 8.150 nan 0.000 0.446 67 I N -0.555 120.068 120.570 0.088 0.000 2.252 67 I HA -0.161 4.009 4.170 0.001 0.000 0.245 67 I C 2.688 178.819 176.117 0.024 0.000 1.102 67 I CA 1.082 62.409 61.300 0.045 0.000 1.385 67 I CB -0.637 37.377 38.000 0.024 0.000 1.064 67 I HN 0.391 nan 8.210 nan 0.000 0.414 68 G N 1.034 109.845 108.800 0.020 0.000 2.408 68 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 68 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 68 G C 1.727 176.656 174.900 0.048 0.000 1.150 68 G CA 0.356 45.460 45.100 0.006 0.000 0.776 68 G HN 0.249 nan 8.290 nan 0.000 0.542 69 L N 0.572 121.840 121.223 0.075 0.000 2.141 69 L HA -0.005 4.336 4.340 0.001 0.000 0.209 69 L C 3.304 180.328 176.870 0.256 0.000 1.094 69 L CA 0.865 55.809 54.840 0.174 0.000 0.763 69 L CB -0.256 41.860 42.059 0.094 0.000 0.908 69 L HN 0.306 nan 8.230 nan 0.000 0.437 70 A N -0.157 122.746 122.820 0.138 0.000 2.014 70 A HA -0.070 4.250 4.320 0.001 0.000 0.218 70 A C 2.177 179.764 177.584 0.004 0.000 1.163 70 A CA 0.940 53.014 52.037 0.062 0.000 0.652 70 A CB -0.460 18.546 19.000 0.011 0.000 0.808 70 A HN 0.376 nan 8.150 nan 0.000 0.449 71 L N -0.895 120.340 121.223 0.019 0.000 2.291 71 L HA -0.088 4.253 4.340 0.001 0.000 0.214 71 L C 1.650 178.559 176.870 0.065 0.000 1.120 71 L CA 0.599 55.446 54.840 0.011 0.000 0.799 71 L CB -0.215 41.790 42.059 -0.089 0.000 0.925 71 L HN 0.327 nan 8.230 nan 0.000 0.446 72 Q N -0.020 119.826 119.800 0.076 0.000 2.212 72 Q HA 0.182 4.523 4.340 0.001 0.000 0.213 72 Q C 1.361 177.282 176.000 -0.132 0.000 0.874 72 Q CA 0.601 56.432 55.803 0.047 0.000 0.965 72 Q CB 0.763 29.607 28.738 0.176 0.000 1.074 72 Q HN 0.499 nan 8.270 nan 0.000 0.473 73 G N 0.414 109.153 108.800 -0.102 0.000 2.179 73 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 73 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 73 G C 0.094 174.844 174.900 -0.250 0.000 0.977 73 G CA 0.011 44.999 45.100 -0.186 0.000 0.641 73 G HN 0.310 nan 8.290 nan 0.000 0.533 74 F N -0.090 119.872 119.950 0.020 0.000 2.426 74 F HA 0.609 5.137 4.527 0.001 0.000 0.309 74 F C 1.440 177.261 175.800 0.034 0.000 1.246 74 F CA 0.073 58.095 58.000 0.036 0.000 1.229 74 F CB 0.526 39.559 39.000 0.055 0.000 1.255 74 F HN 0.017 nan 8.300 nan 0.000 0.558 75 R N 1.799 122.455 120.500 0.261 0.000 2.547 75 R HA 0.372 4.712 4.340 0.001 0.000 0.280 75 R C -2.930 173.451 176.300 0.135 0.000 1.630 75 R CA -1.863 54.322 56.100 0.142 0.000 1.470 75 R CB 0.547 30.897 30.300 0.084 0.000 1.178 75 R HN 0.191 nan 8.270 nan 0.000 0.591 76 P HA 0.012 nan 4.420 nan 0.000 0.269 76 P C -0.836 176.440 177.300 -0.039 0.000 1.209 76 P CA -0.195 62.998 63.100 0.156 0.000 0.776 76 P CB 1.118 32.981 31.700 0.271 0.000 0.876 77 V N 3.828 123.610 119.914 -0.220 0.000 2.554 77 V HA 0.220 4.341 4.120 0.001 0.000 0.258 77 V C -2.146 173.606 176.094 -0.570 0.000 0.919 77 V CA -1.435 60.681 62.300 -0.307 0.000 0.910 77 V CB 1.036 32.717 31.823 -0.236 0.000 1.100 77 V HN 0.562 nan 8.190 nan 0.000 0.491 78 P HA 0.321 nan 4.420 nan 0.000 0.274 78 P C -0.634 176.433 177.300 -0.390 0.000 1.246 78 P CA -0.116 62.478 63.100 -0.843 0.000 0.795 78 P CB 1.814 33.126 31.700 -0.647 0.000 1.006 79 E N 1.094 121.122 120.200 -0.287 0.000 2.256 79 E HA 0.392 4.743 4.350 0.001 0.000 0.268 79 E C -0.928 175.654 176.600 -0.031 0.000 0.877 79 E CA -0.764 55.560 56.400 -0.126 0.000 0.757 79 E CB 1.035 30.666 29.700 -0.115 0.000 1.183 79 E HN 0.222 nan 8.360 nan 0.000 0.418 80 I N 4.225 124.813 120.570 0.030 0.000 2.321 80 I HA 0.107 4.278 4.170 0.001 0.000 0.291 80 I C 1.491 177.671 176.117 0.105 0.000 0.998 80 I CA -0.224 61.142 61.300 0.109 0.000 1.227 80 I CB 1.073 39.172 38.000 0.166 0.000 1.368 80 I HN 0.836 nan 8.210 nan 0.000 0.466 81 Q N 3.679 123.579 119.800 0.166 0.000 2.082 81 Q HA -0.141 4.200 4.340 0.001 0.000 0.211 81 Q C -0.544 175.312 176.000 -0.240 0.000 1.002 81 Q CA 2.102 57.958 55.803 0.088 0.000 0.868 81 Q CB 0.185 29.141 28.738 0.364 0.000 0.931 81 Q HN 0.559 nan 8.270 nan 0.000 0.414 82 F N -2.605 117.374 119.950 0.049 0.000 2.581 82 F HA 0.161 4.688 4.527 0.001 0.000 0.311 82 F C -0.042 175.596 175.800 -0.269 0.000 1.113 82 F CA -0.882 56.964 58.000 -0.257 0.000 0.935 82 F CB 1.105 39.635 39.000 -0.783 0.000 1.232 82 F HN -0.126 nan 8.300 nan 0.000 0.445 83 F N 1.673 121.551 119.950 -0.119 0.000 2.494 83 F HA 0.050 4.578 4.527 0.001 0.000 0.298 83 F C 1.936 177.569 175.800 -0.278 0.000 1.106 83 F CA 1.428 59.333 58.000 -0.157 0.000 1.452 83 F CB -0.460 38.465 39.000 -0.124 0.000 1.085 83 F HN 0.565 nan 8.300 nan 0.000 0.569 84 G N -0.929 107.636 108.800 -0.392 0.000 2.471 84 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 84 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 84 G C 1.173 175.787 174.900 -0.477 0.000 1.125 84 G CA 0.344 45.126 45.100 -0.530 0.000 0.775 84 G HN 0.312 nan 8.290 nan 0.000 0.548 85 F N 0.138 119.966 119.950 -0.203 0.000 2.797 85 F HA 0.242 4.770 4.527 0.001 0.000 0.302 85 F C 2.119 177.801 175.800 -0.195 0.000 1.130 85 F CA -1.210 56.706 58.000 -0.141 0.000 1.387 85 F CB -0.422 38.553 39.000 -0.042 0.000 1.107 85 F HN 0.030 nan 8.300 nan 0.000 0.577 86 V N -0.477 119.257 119.914 -0.301 0.000 2.867 86 V HA -0.288 3.832 4.120 0.001 0.000 0.260 86 V C 2.085 178.061 176.094 -0.197 0.000 1.099 86 V CA 1.661 63.749 62.300 -0.353 0.000 1.122 86 V CB -0.628 30.656 31.823 -0.898 0.000 0.708 86 V HN 0.255 nan 8.190 nan 0.000 0.490 87 Y N 0.667 120.903 120.300 -0.107 0.000 2.207 87 Y HA -0.187 4.364 4.550 0.001 0.000 0.287 87 Y C 2.468 178.353 175.900 -0.025 0.000 1.156 87 Y CA 1.763 59.824 58.100 -0.064 0.000 1.182 87 Y CB -0.744 37.694 38.460 -0.037 0.000 0.979 87 Y HN 0.331 nan 8.280 nan 0.000 0.521 88 E N -0.645 119.649 120.200 0.156 0.000 2.204 88 E HA -0.095 4.255 4.350 0.001 0.000 0.195 88 E C 1.244 177.882 176.600 0.063 0.000 0.990 88 E CA 0.770 57.225 56.400 0.092 0.000 0.821 88 E CB -0.066 29.676 29.700 0.071 0.000 0.750 88 E HN 0.177 nan 8.360 nan 0.000 0.477 89 V N 0.590 120.537 119.914 0.055 0.000 2.915 89 V HA 0.097 4.218 4.120 0.001 0.000 0.364 89 V C 0.706 176.822 176.094 0.038 0.000 1.354 89 V CA -0.048 62.279 62.300 0.046 0.000 1.213 89 V CB 0.008 31.862 31.823 0.052 0.000 1.268 89 V HN 0.184 nan 8.190 nan 0.000 0.557 90 M N -0.013 119.612 119.600 0.041 0.000 2.229 90 M HA -0.062 4.419 4.480 0.001 0.000 0.264 90 M C 1.710 178.030 176.300 0.034 0.000 1.063 90 M CA 1.845 57.167 55.300 0.036 0.000 1.114 90 M CB -0.788 31.844 32.600 0.054 0.000 1.387 90 M HN 0.596 nan 8.290 nan 0.000 0.420 91 D N -0.121 120.299 120.400 0.033 0.000 2.149 91 D HA -0.069 4.572 4.640 0.001 0.000 0.201 91 D C 1.794 178.112 176.300 0.030 0.000 0.972 91 D CA 1.228 55.245 54.000 0.028 0.000 0.835 91 D CB 0.338 41.153 40.800 0.024 0.000 0.966 91 D HN 0.146 nan 8.370 nan 0.000 0.476 92 S N -0.585 115.136 115.700 0.034 0.000 2.402 92 S HA -0.047 4.424 4.470 0.001 0.000 0.229 92 S C 1.988 176.613 174.600 0.041 0.000 1.021 92 S CA 0.599 58.822 58.200 0.038 0.000 0.974 92 S CB -0.105 63.122 63.200 0.045 0.000 0.800 92 S HN 0.348 nan 8.310 nan 0.000 0.484 93 I N 0.327 120.922 120.570 0.042 0.000 2.296 93 I HA -0.102 4.069 4.170 0.001 0.000 0.242 93 I C 1.958 178.097 176.117 0.037 0.000 1.087 93 I CA 0.832 62.159 61.300 0.044 0.000 1.393 93 I CB -0.317 37.715 38.000 0.053 0.000 1.093 93 I HN 0.347 nan 8.210 nan 0.000 0.421 94 C N 0.455 119.774 119.300 0.031 0.000 2.518 94 C HA 0.189 4.650 4.460 0.001 0.000 0.283 94 C C 2.590 177.591 174.990 0.018 0.000 1.351 94 C CA 0.410 59.441 59.018 0.022 0.000 1.745 94 C CB -1.110 26.642 27.740 0.020 0.000 2.107 94 C HN 0.617 nan 8.230 nan 0.000 0.502 95 G N -0.739 108.074 108.800 0.022 0.000 2.880 95 G HA2 0.088 4.048 3.960 0.001 0.000 0.209 95 G HA3 0.088 4.048 3.960 0.001 0.000 0.209 95 G C 1.533 176.449 174.900 0.028 0.000 1.157 95 G CA 0.491 45.604 45.100 0.022 0.000 0.779 95 G HN 0.485 nan 8.290 nan 0.000 0.539 96 Q N -0.770 119.049 119.800 0.031 0.000 2.534 96 Q HA 0.131 4.472 4.340 0.001 0.000 0.207 96 Q C 2.481 178.505 176.000 0.040 0.000 0.735 96 Q CA 0.627 56.450 55.803 0.034 0.000 0.904 96 Q CB -0.588 28.167 28.738 0.029 0.000 1.294 96 Q HN 0.602 nan 8.270 nan 0.000 0.553 97 M N -0.231 119.393 119.600 0.041 0.000 2.200 97 M HA 0.254 4.734 4.480 0.001 0.000 0.265 97 M C 1.856 178.188 176.300 0.054 0.000 1.066 97 M CA 1.889 57.218 55.300 0.047 0.000 1.127 97 M CB -0.401 32.227 32.600 0.047 0.000 1.379 97 M HN 0.010 nan 8.290 nan 0.000 0.420 98 A N 1.176 124.023 122.820 0.045 0.000 2.216 98 A HA 0.014 4.334 4.320 0.001 0.000 0.214 98 A C 2.030 179.642 177.584 0.047 0.000 1.160 98 A CA 0.856 52.917 52.037 0.039 0.000 0.725 98 A CB -0.485 18.528 19.000 0.021 0.000 0.784 98 A HN 0.691 nan 8.150 nan 0.000 0.472 99 R N -0.996 119.543 120.500 0.065 0.000 2.446 99 R HA 0.264 4.604 4.340 0.001 0.000 0.254 99 R C 1.157 177.552 176.300 0.157 0.000 0.918 99 R CA -0.164 55.999 56.100 0.104 0.000 1.069 99 R CB 0.070 30.422 30.300 0.085 0.000 1.194 99 R HN 0.326 nan 8.270 nan 0.000 0.534 100 I N 1.685 122.326 120.570 0.118 0.000 2.151 100 I HA -0.313 3.858 4.170 0.001 0.000 0.243 100 I C 2.548 178.758 176.117 0.155 0.000 1.080 100 I CA 1.659 63.029 61.300 0.118 0.000 1.339 100 I CB -0.817 37.234 38.000 0.086 0.000 1.039 100 I HN 0.210 nan 8.210 nan 0.000 0.409 101 R N -0.003 120.598 120.500 0.167 0.000 2.091 101 R HA -0.254 4.087 4.340 0.001 0.000 0.238 101 R C 2.604 178.997 176.300 0.155 0.000 1.136 101 R CA 1.850 58.050 56.100 0.167 0.000 0.959 101 R CB -0.548 29.847 30.300 0.158 0.000 0.856 101 R HN 0.358 nan 8.270 nan 0.000 0.437 102 Y N 0.864 121.199 120.300 0.058 0.000 2.133 102 Y HA -0.199 4.352 4.550 0.001 0.000 0.287 102 Y C 2.535 178.463 175.900 0.047 0.000 1.134 102 Y CA 1.973 60.100 58.100 0.044 0.000 1.133 102 Y CB -0.248 38.233 38.460 0.035 0.000 0.987 102 Y HN -0.030 nan 8.280 nan 0.000 0.502 103 R N -0.221 120.383 120.500 0.173 0.000 2.127 103 R HA -0.148 4.193 4.340 0.001 0.000 0.238 103 R C 1.580 177.885 176.300 0.008 0.000 1.134 103 R CA 1.904 58.050 56.100 0.077 0.000 0.975 103 R CB -0.495 29.890 30.300 0.142 0.000 0.865 103 R HN 0.542 nan 8.270 nan 0.000 0.447 104 T N -3.612 110.975 114.554 0.055 0.000 3.145 104 T HA 0.214 4.564 4.350 0.001 0.000 0.255 104 T C 0.938 175.654 174.700 0.026 0.000 1.039 104 T CA 0.285 62.436 62.100 0.086 0.000 0.928 104 T CB 0.728 69.737 68.868 0.235 0.000 1.029 104 T HN 0.360 nan 8.240 nan 0.000 0.554 105 G N 0.693 109.465 108.800 -0.047 0.000 2.283 105 G HA2 0.073 4.033 3.960 0.001 0.000 0.280 105 G HA3 0.073 4.033 3.960 0.001 0.000 0.280 105 G C 1.122 176.007 174.900 -0.025 0.000 1.029 105 G CA 0.499 45.557 45.100 -0.070 0.000 0.840 105 G HN 1.790 nan 8.290 nan 0.000 0.505 106 G N -0.961 107.847 108.800 0.014 0.000 2.258 106 G HA2 -0.258 3.703 3.960 0.001 0.000 0.233 106 G HA3 -0.258 3.703 3.960 0.001 0.000 0.233 106 G C 1.287 176.191 174.900 0.008 0.000 1.006 106 G CA 1.307 46.418 45.100 0.017 0.000 0.620 106 G HN 1.371 nan 8.290 nan 0.000 0.511 107 R N 0.355 120.842 120.500 -0.021 0.000 2.103 107 R HA 0.062 4.403 4.340 0.001 0.000 0.234 107 R C 0.817 177.014 176.300 -0.171 0.000 1.132 107 R CA 1.661 57.676 56.100 -0.143 0.000 0.925 107 R CB -0.684 29.494 30.300 -0.203 0.000 0.842 107 R HN 0.458 nan 8.270 nan 0.000 0.430 108 Y N -0.492 119.852 120.300 0.073 0.000 2.419 108 Y HA 0.351 4.901 4.550 0.001 0.000 0.328 108 Y C 0.039 176.024 175.900 0.141 0.000 1.162 108 Y CA -0.441 57.710 58.100 0.084 0.000 1.174 108 Y CB 1.453 39.928 38.460 0.026 0.000 1.228 108 Y HN 0.408 nan 8.280 nan 0.000 0.473 109 H N -1.057 118.130 119.070 0.194 0.000 2.946 109 H HA 0.658 5.214 4.556 0.001 0.000 0.365 109 H C -1.339 174.054 175.328 0.107 0.000 1.197 109 H CA -1.360 54.760 56.048 0.119 0.000 1.131 109 H CB 1.306 31.112 29.762 0.072 0.000 1.849 109 H HN 0.389 nan 8.280 nan 0.000 0.555 110 M N 2.656 122.321 119.600 0.107 0.000 2.325 110 M HA 0.215 4.695 4.480 0.001 0.000 0.305 110 M C -2.655 173.698 176.300 0.089 0.000 1.047 110 M CA -1.983 53.343 55.300 0.043 0.000 0.981 110 M CB 1.152 33.788 32.600 0.061 0.000 1.307 110 M HN 0.541 nan 8.290 nan 0.000 0.418 111 P HA 0.274 nan 4.420 nan 0.000 0.230 111 P C -0.540 176.798 177.300 0.063 0.000 1.791 111 P CA 0.286 63.455 63.100 0.116 0.000 1.020 111 P CB -0.321 31.473 31.700 0.157 0.000 1.977 112 I N 0.825 121.424 120.570 0.049 0.000 2.530 112 I HA 0.363 4.533 4.170 0.001 0.000 0.297 112 I C 0.264 176.380 176.117 -0.001 0.000 1.011 112 I CA -0.482 60.834 61.300 0.027 0.000 1.107 112 I CB 2.297 40.320 38.000 0.038 0.000 1.285 112 I HN -0.098 nan 8.210 nan 0.000 0.436 113 T N 6.180 120.710 114.554 -0.039 0.000 2.847 113 T HA 0.503 4.854 4.350 0.001 0.000 0.291 113 T C -0.294 174.357 174.700 -0.082 0.000 0.998 113 T CA -0.375 61.690 62.100 -0.059 0.000 0.967 113 T CB 0.977 69.783 68.868 -0.103 0.000 0.954 113 T HN 0.179 nan 8.240 nan 0.000 0.441 114 I N 3.695 124.240 120.570 -0.042 0.000 2.331 114 I HA 0.417 4.588 4.170 0.001 0.000 0.292 114 I C 0.596 176.701 176.117 -0.019 0.000 0.998 114 I CA -0.545 60.729 61.300 -0.043 0.000 1.267 114 I CB 1.058 39.060 38.000 0.003 0.000 1.386 114 I HN 0.417 nan 8.210 nan 0.000 0.476 115 R N 3.499 123.975 120.500 -0.039 0.000 2.460 115 R HA 0.661 5.002 4.340 0.001 0.000 0.303 115 R C -0.521 175.786 176.300 0.012 0.000 0.968 115 R CA -0.526 55.585 56.100 0.019 0.000 0.889 115 R CB 2.036 32.327 30.300 -0.016 0.000 1.123 115 R HN 0.661 nan 8.270 nan 0.000 0.455 116 S N 3.063 118.768 115.700 0.009 0.000 2.570 116 S HA 0.369 4.840 4.470 0.001 0.000 0.286 116 S C -2.854 171.739 174.600 -0.011 0.000 1.143 116 S CA -1.188 57.013 58.200 0.001 0.000 0.921 116 S CB 1.677 64.912 63.200 0.058 0.000 1.108 116 S HN 0.369 nan 8.310 nan 0.000 0.456 117 P HA 0.609 nan 4.420 nan 0.000 0.281 117 P C -0.966 176.416 177.300 0.138 0.000 1.249 117 P CA -0.288 62.811 63.100 -0.002 0.000 0.810 117 P CB 0.555 32.209 31.700 -0.077 0.000 1.008 118 F N -2.127 117.683 119.950 -0.233 0.000 3.052 118 F HA 0.758 5.285 4.527 0.001 0.000 0.323 118 F C -0.502 175.039 175.800 -0.431 0.000 1.178 118 F CA -0.551 57.340 58.000 -0.181 0.000 0.892 118 F CB 0.369 39.290 39.000 -0.131 0.000 1.416 118 F HN 0.807 nan 8.300 nan 0.000 0.488 119 G N -0.377 107.874 108.800 -0.915 0.000 2.663 119 G HA2 0.495 4.456 3.960 0.001 0.000 0.686 119 G HA3 0.495 4.456 3.960 0.001 0.000 0.686 119 G C -0.603 174.047 174.900 -0.416 0.000 1.246 119 G CA -0.193 44.239 45.100 -1.114 0.000 0.795 119 G HN 2.034 nan 8.290 nan 0.000 0.627 120 G N -1.661 107.127 108.800 -0.019 0.000 2.820 120 G HA2 0.914 4.875 3.960 0.001 0.000 0.291 120 G HA3 0.914 4.875 3.960 0.001 0.000 0.291 120 G C 1.023 176.065 174.900 0.236 0.000 1.323 120 G CA 0.638 45.856 45.100 0.198 0.000 1.055 120 G HN 2.565 nan 8.290 nan 0.000 0.520 121 G N -2.578 106.371 108.800 0.248 0.000 2.141 121 G HA2 0.111 4.072 3.960 0.001 0.000 0.164 121 G HA3 0.111 4.072 3.960 0.001 0.000 0.164 121 G C 0.333 175.311 174.900 0.130 0.000 1.009 121 G CA 0.619 45.833 45.100 0.190 0.000 0.677 121 G HN 2.069 nan 8.290 nan 0.000 0.508 122 V N -4.145 115.861 119.914 0.154 0.000 3.486 122 V HA 0.423 4.543 4.120 0.001 0.000 0.335 122 V C 0.710 176.901 176.094 0.161 0.000 1.506 122 V CA 0.486 62.843 62.300 0.095 0.000 1.206 122 V CB -1.367 30.528 31.823 0.120 0.000 1.049 122 V HN 0.801 nan 8.190 nan 0.000 0.502 123 H N 1.551 120.667 119.070 0.077 0.000 2.592 123 H HA -0.151 4.406 4.556 0.001 0.000 0.323 123 H C 0.775 176.104 175.328 0.000 0.000 1.117 123 H CA 0.559 56.637 56.048 0.050 0.000 1.120 123 H CB -0.947 28.843 29.762 0.048 0.000 1.561 123 H HN 0.885 nan 8.280 nan 0.000 0.409 124 T N -0.872 113.718 114.554 0.060 0.000 2.881 124 T HA 0.504 4.855 4.350 0.001 0.000 0.278 124 T C -1.590 172.970 174.700 -0.234 0.000 0.982 124 T CA -1.581 60.444 62.100 -0.126 0.000 0.989 124 T CB 2.454 71.202 68.868 -0.200 0.000 1.058 124 T HN 0.129 nan 8.240 nan 0.000 0.529 125 P HA 0.185 nan 4.420 nan 0.000 0.275 125 P C -0.135 176.995 177.300 -0.283 0.000 1.266 125 P CA -0.540 62.350 63.100 -0.350 0.000 0.793 125 P CB 0.385 31.846 31.700 -0.397 0.000 1.074 126 E N 0.161 120.299 120.200 -0.102 0.000 2.437 126 E HA -0.029 4.321 4.350 0.001 0.000 0.263 126 E C 0.188 176.850 176.600 0.104 0.000 1.030 126 E CA -0.105 56.271 56.400 -0.040 0.000 0.934 126 E CB -0.191 29.486 29.700 -0.040 0.000 0.943 126 E HN 0.403 nan 8.360 nan 0.000 0.444 127 L N 2.800 124.011 121.223 -0.020 0.000 4.291 127 L HA -0.288 4.053 4.340 0.001 0.000 0.413 127 L C 0.057 176.764 176.870 -0.271 0.000 1.162 127 L CA 0.528 55.323 54.840 -0.074 0.000 0.961 127 L CB -1.563 40.524 42.059 0.047 0.000 2.095 127 L HN 0.728 nan 8.230 nan 0.000 0.838 128 H N -2.921 115.869 119.070 -0.465 0.000 2.681 128 H HA 0.212 4.768 4.556 0.001 0.000 0.268 128 H C 1.816 176.926 175.328 -0.363 0.000 0.967 128 H CA 1.072 56.753 56.048 -0.612 0.000 1.233 128 H CB 0.507 29.763 29.762 -0.842 0.000 1.445 128 H HN 0.231 nan 8.280 nan 0.000 0.494 129 S N 0.097 115.561 115.700 -0.393 0.000 2.511 129 S HA 0.039 4.509 4.470 0.001 0.000 0.214 129 S C -0.116 174.231 174.600 -0.422 0.000 0.997 129 S CA -0.231 57.685 58.200 -0.473 0.000 0.908 129 S CB 0.189 62.953 63.200 -0.727 0.000 0.803 129 S HN 0.352 nan 8.310 nan 0.000 0.504 130 D N 2.551 122.711 120.400 -0.400 0.000 2.601 130 D HA 0.036 4.677 4.640 0.001 0.000 0.229 130 D C -0.302 176.107 176.300 0.182 0.000 1.140 130 D CA 0.852 54.810 54.000 -0.070 0.000 0.862 130 D CB 0.290 41.051 40.800 -0.064 0.000 1.192 130 D HN -0.014 nan 8.370 nan 0.000 0.480 131 S N 1.488 117.369 115.700 0.301 0.000 2.474 131 S HA 0.297 4.767 4.470 0.001 0.000 0.320 131 S C 0.512 175.268 174.600 0.261 0.000 1.067 131 S CA -0.632 57.801 58.200 0.388 0.000 1.127 131 S CB 0.221 63.679 63.200 0.430 0.000 0.971 131 S HN 0.318 nan 8.310 nan 0.000 0.472 132 L N 2.607 123.978 121.223 0.245 0.000 3.014 132 L HA 0.212 4.553 4.340 0.001 0.000 0.263 132 L C 2.034 179.053 176.870 0.248 0.000 1.207 132 L CA -0.224 54.715 54.840 0.164 0.000 1.017 132 L CB 0.020 42.024 42.059 -0.091 0.000 1.360 132 L HN 0.491 nan 8.230 nan 0.000 0.560 133 E N 1.015 121.314 120.200 0.164 0.000 2.209 133 E HA -0.165 4.186 4.350 0.001 0.000 0.196 133 E C 1.804 178.423 176.600 0.031 0.000 0.993 133 E CA 1.454 57.865 56.400 0.019 0.000 0.819 133 E CB -0.432 29.140 29.700 -0.212 0.000 0.745 133 E HN 0.380 nan 8.360 nan 0.000 0.477 134 G N 1.685 110.525 108.800 0.066 0.000 2.432 134 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 134 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 134 G C 1.795 176.725 174.900 0.050 0.000 1.135 134 G CA 1.010 46.141 45.100 0.053 0.000 0.767 134 G HN 0.254 nan 8.290 nan 0.000 0.550 135 L N 0.706 121.970 121.223 0.069 0.000 2.005 135 L HA -0.070 4.270 4.340 0.001 0.000 0.207 135 L C 2.990 179.888 176.870 0.047 0.000 1.072 135 L CA 1.232 56.106 54.840 0.057 0.000 0.744 135 L CB -0.711 41.380 42.059 0.053 0.000 0.895 135 L HN 0.233 nan 8.230 nan 0.000 0.433 136 V N -2.938 117.018 119.914 0.070 0.000 3.241 136 V HA 0.006 4.127 4.120 0.001 0.000 0.269 136 V C 2.200 178.302 176.094 0.015 0.000 1.151 136 V CA 1.209 63.545 62.300 0.060 0.000 1.158 136 V CB -1.071 30.827 31.823 0.125 0.000 0.764 136 V HN 0.326 nan 8.190 nan 0.000 0.508 137 A N 0.068 122.888 122.820 -0.001 0.000 2.072 137 A HA 0.040 4.360 4.320 0.001 0.000 0.216 137 A C 2.103 179.676 177.584 -0.018 0.000 1.156 137 A CA 0.860 52.881 52.037 -0.027 0.000 0.701 137 A CB -0.281 18.692 19.000 -0.045 0.000 0.816 137 A HN 0.631 nan 8.150 nan 0.000 0.458 138 Q N -0.887 118.911 119.800 -0.004 0.000 2.444 138 Q HA 0.028 4.369 4.340 0.001 0.000 0.206 138 Q C 0.251 176.244 176.000 -0.011 0.000 0.948 138 Q CA 0.168 55.968 55.803 -0.005 0.000 0.946 138 Q CB 0.119 28.860 28.738 0.004 0.000 1.027 138 Q HN 0.563 nan 8.270 nan 0.000 0.513 139 Q N 1.735 121.530 119.800 -0.010 0.000 2.340 139 Q HA 0.262 4.603 4.340 0.001 0.000 0.259 139 Q C -2.573 173.412 176.000 -0.024 0.000 0.964 139 Q CA -2.430 53.364 55.803 -0.015 0.000 0.900 139 Q CB 1.218 29.954 28.738 -0.002 0.000 1.228 139 Q HN -0.119 nan 8.270 nan 0.000 0.449 140 P HA 0.277 nan 4.420 nan 0.000 0.271 140 P C 0.196 177.474 177.300 -0.037 0.000 1.218 140 P CA 0.588 63.660 63.100 -0.046 0.000 0.780 140 P CB 1.011 32.666 31.700 -0.075 0.000 0.901 141 G N 0.637 109.426 108.800 -0.019 0.000 2.176 141 G HA2 -0.183 3.777 3.960 0.001 0.000 0.232 141 G HA3 -0.183 3.777 3.960 0.001 0.000 0.232 141 G C -0.272 174.635 174.900 0.012 0.000 0.986 141 G CA -0.399 44.704 45.100 0.004 0.000 0.643 141 G HN 0.448 nan 8.290 nan 0.000 0.522 142 L N 0.091 121.315 121.223 0.001 0.000 2.342 142 L HA 0.674 5.015 4.340 0.001 0.000 0.271 142 L C -0.023 176.840 176.870 -0.011 0.000 1.008 142 L CA -0.972 53.869 54.840 0.001 0.000 0.818 142 L CB 2.057 44.117 42.059 0.002 0.000 1.296 142 L HN -0.012 nan 8.230 nan 0.000 0.427 143 K N 2.038 122.430 120.400 -0.014 0.000 2.345 143 K HA 0.608 4.929 4.320 0.001 0.000 0.255 143 K C -1.373 175.198 176.600 -0.048 0.000 0.934 143 K CA -0.676 55.595 56.287 -0.027 0.000 0.801 143 K CB 2.716 35.208 32.500 -0.014 0.000 1.137 143 K HN 0.201 nan 8.250 nan 0.000 0.424 144 V N 3.328 123.192 119.914 -0.084 0.000 2.417 144 V HA 0.376 4.497 4.120 0.001 0.000 0.291 144 V C -0.386 175.610 176.094 -0.164 0.000 1.024 144 V CA -0.894 61.322 62.300 -0.141 0.000 0.861 144 V CB 1.619 33.333 31.823 -0.182 0.000 0.985 144 V HN 0.447 nan 8.190 nan 0.000 0.436 145 V N 6.266 126.066 119.914 -0.189 0.000 2.540 145 V HA 0.571 4.692 4.120 0.001 0.000 0.302 145 V C -0.373 175.477 176.094 -0.407 0.000 1.035 145 V CA -0.391 61.781 62.300 -0.214 0.000 0.873 145 V CB 2.022 33.806 31.823 -0.065 0.000 0.992 145 V HN 0.744 nan 8.190 nan 0.000 0.428 146 I N 6.665 127.036 120.570 -0.332 0.000 2.595 146 I HA 0.317 4.487 4.170 0.001 0.000 0.276 146 I C -2.456 173.561 176.117 -0.166 0.000 1.109 146 I CA -1.402 59.718 61.300 -0.300 0.000 1.084 146 I CB 2.243 40.164 38.000 -0.132 0.000 1.206 146 I HN 0.453 nan 8.210 nan 0.000 0.486 147 P HA 0.177 nan 4.420 nan 0.000 0.274 147 P C 0.271 177.575 177.300 0.006 0.000 1.246 147 P CA -0.166 62.888 63.100 -0.077 0.000 0.795 147 P CB 1.513 33.171 31.700 -0.070 0.000 1.006 148 S N -1.927 113.815 115.700 0.071 0.000 2.787 148 S HA 0.176 4.647 4.470 0.001 0.000 0.255 148 S C 0.407 175.124 174.600 0.194 0.000 1.051 148 S CA -0.061 58.199 58.200 0.099 0.000 1.124 148 S CB -0.450 62.803 63.200 0.089 0.000 1.104 148 S HN 0.690 nan 8.310 nan 0.000 0.623 149 T N -1.421 113.253 114.554 0.200 0.000 2.903 149 T HA 0.628 4.979 4.350 0.001 0.000 0.299 149 T C -2.810 171.977 174.700 0.145 0.000 1.093 149 T CA -1.701 60.565 62.100 0.277 0.000 1.002 149 T CB 1.725 70.798 68.868 0.342 0.000 1.127 149 T HN -0.279 nan 8.240 nan 0.000 0.488 150 P HA -0.117 nan 4.420 nan 0.000 0.216 150 P C 1.051 178.439 177.300 0.148 0.000 1.153 150 P CA 0.909 64.025 63.100 0.027 0.000 0.858 150 P CB -0.149 31.503 31.700 -0.079 0.000 0.789 151 Y N 0.820 121.180 120.300 0.101 0.000 2.165 151 Y HA -0.217 4.333 4.550 0.001 0.000 0.286 151 Y C 1.804 177.834 175.900 0.217 0.000 1.155 151 Y CA 1.763 59.964 58.100 0.169 0.000 1.164 151 Y CB -0.771 37.759 38.460 0.117 0.000 0.978 151 Y HN -0.085 nan 8.280 nan 0.000 0.513 152 D N -0.172 120.354 120.400 0.210 0.000 2.183 152 D HA -0.093 4.548 4.640 0.001 0.000 0.203 152 D C 2.251 178.606 176.300 0.093 0.000 0.969 152 D CA 1.200 55.274 54.000 0.123 0.000 0.842 152 D CB -0.408 40.494 40.800 0.170 0.000 0.957 152 D HN 0.482 nan 8.370 nan 0.000 0.484 153 A N 1.236 124.131 122.820 0.125 0.000 1.873 153 A HA -0.198 4.122 4.320 0.001 0.000 0.215 153 A C 2.113 179.756 177.584 0.099 0.000 1.186 153 A CA 1.658 53.821 52.037 0.210 0.000 0.616 153 A CB -0.416 18.698 19.000 0.189 0.000 0.823 153 A HN 0.143 nan 8.150 nan 0.000 0.442 154 K N -0.682 119.705 120.400 -0.022 0.000 2.057 154 K HA -0.082 4.239 4.320 0.001 0.000 0.206 154 K C 2.046 178.419 176.600 -0.378 0.000 1.050 154 K CA 1.393 57.573 56.287 -0.179 0.000 0.935 154 K CB -0.533 31.879 32.500 -0.147 0.000 0.715 154 K HN 0.366 nan 8.250 nan 0.000 0.439 155 G N 1.321 109.882 108.800 -0.398 0.000 2.421 155 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 155 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 155 G C 1.472 176.252 174.900 -0.199 0.000 1.171 155 G CA 0.678 45.512 45.100 -0.443 0.000 0.775 155 G HN 0.231 nan 8.290 nan 0.000 0.543 156 L N -0.264 120.935 121.223 -0.040 0.000 2.275 156 L HA 0.055 4.396 4.340 0.001 0.000 0.215 156 L C 2.548 179.435 176.870 0.028 0.000 1.119 156 L CA 0.108 54.993 54.840 0.074 0.000 0.790 156 L CB -0.159 42.035 42.059 0.225 0.000 0.919 156 L HN 0.202 nan 8.230 nan 0.000 0.443 157 L N -0.402 120.731 121.223 -0.150 0.000 2.240 157 L HA -0.037 4.304 4.340 0.001 0.000 0.211 157 L C 2.081 178.759 176.870 -0.321 0.000 1.106 157 L CA 1.495 56.057 54.840 -0.463 0.000 0.793 157 L CB -0.140 41.526 42.059 -0.655 0.000 0.927 157 L HN 0.102 nan 8.230 nan 0.000 0.446 158 I N -1.523 118.890 120.570 -0.262 0.000 2.500 158 I HA -0.164 4.007 4.170 0.001 0.000 0.252 158 I C 2.119 178.144 176.117 -0.153 0.000 1.142 158 I CA 0.743 61.911 61.300 -0.220 0.000 1.451 158 I CB -0.166 37.679 38.000 -0.257 0.000 1.093 158 I HN 0.143 nan 8.210 nan 0.000 0.430 159 S N 0.885 116.509 115.700 -0.126 0.000 2.387 159 S HA -0.050 4.420 4.470 0.001 0.000 0.226 159 S C 2.266 176.832 174.600 -0.056 0.000 1.026 159 S CA 1.141 59.299 58.200 -0.070 0.000 0.972 159 S CB -0.177 63.001 63.200 -0.038 0.000 0.814 159 S HN 0.503 nan 8.310 nan 0.000 0.477 160 A N 1.954 124.733 122.820 -0.069 0.000 1.898 160 A HA -0.033 4.287 4.320 0.001 0.000 0.216 160 A C 1.941 179.480 177.584 -0.074 0.000 1.181 160 A CA 1.096 53.101 52.037 -0.054 0.000 0.620 160 A CB -0.556 18.409 19.000 -0.058 0.000 0.819 160 A HN 0.397 nan 8.150 nan 0.000 0.442 161 I N -0.358 120.141 120.570 -0.118 0.000 2.315 161 I HA -0.139 4.031 4.170 0.001 0.000 0.248 161 I C 2.418 178.502 176.117 -0.055 0.000 1.117 161 I CA 1.303 62.542 61.300 -0.100 0.000 1.404 161 I CB -1.260 36.659 38.000 -0.135 0.000 1.071 161 I HN 0.332 nan 8.210 nan 0.000 0.419 162 R N 0.343 120.810 120.500 -0.055 0.000 2.193 162 R HA -0.030 4.310 4.340 0.001 0.000 0.213 162 R C 0.806 177.098 176.300 -0.013 0.000 1.055 162 R CA 0.033 56.114 56.100 -0.032 0.000 0.995 162 R CB -0.094 30.182 30.300 -0.039 0.000 0.893 162 R HN 0.333 nan 8.270 nan 0.000 0.459 163 D N 1.199 121.592 120.400 -0.012 0.000 2.450 163 D HA -0.069 4.572 4.640 0.001 0.000 0.247 163 D C -0.037 176.279 176.300 0.026 0.000 1.162 163 D CA 0.308 54.309 54.000 0.002 0.000 0.879 163 D CB 0.586 41.388 40.800 0.002 0.000 1.163 163 D HN 0.036 nan 8.370 nan 0.000 0.472 164 N N 3.320 122.039 118.700 0.032 0.000 2.421 164 N HA 0.005 4.746 4.740 0.001 0.000 0.201 164 N C -0.577 175.013 175.510 0.133 0.000 1.198 164 N CA 0.288 53.390 53.050 0.086 0.000 0.838 164 N CB 0.385 38.870 38.487 -0.004 0.000 1.011 164 N HN 0.493 nan 8.380 nan 0.000 0.463 165 D N -0.072 120.377 120.400 0.082 0.000 2.493 165 D HA 0.332 4.973 4.640 0.001 0.000 0.239 165 D C -2.535 173.800 176.300 0.058 0.000 1.049 165 D CA -1.395 52.653 54.000 0.081 0.000 1.008 165 D CB 2.464 43.297 40.800 0.056 0.000 1.398 165 D HN -0.077 nan 8.370 nan 0.000 0.513 166 P HA 0.136 nan 4.420 nan 0.000 0.271 166 P C -0.663 176.651 177.300 0.022 0.000 1.216 166 P CA -0.182 62.939 63.100 0.036 0.000 0.776 166 P CB 0.944 32.667 31.700 0.039 0.000 0.881 167 V N 4.706 124.629 119.914 0.015 0.000 2.686 167 V HA 0.351 4.472 4.120 0.001 0.000 0.306 167 V C 0.284 176.385 176.094 0.012 0.000 1.065 167 V CA -0.595 61.713 62.300 0.013 0.000 0.894 167 V CB 2.198 34.035 31.823 0.023 0.000 1.004 167 V HN 0.398 nan 8.190 nan 0.000 0.424 168 I N 4.669 125.230 120.570 -0.015 0.000 2.306 168 I HA 0.346 4.516 4.170 0.001 0.000 0.288 168 I C -0.892 175.174 176.117 -0.084 0.000 1.036 168 I CA -0.186 61.078 61.300 -0.059 0.000 1.221 168 I CB 0.840 38.774 38.000 -0.110 0.000 1.385 168 I HN 0.537 nan 8.210 nan 0.000 0.472 169 F N 8.150 127.980 119.950 -0.200 0.000 2.350 169 F HA 0.463 4.991 4.527 0.001 0.000 0.365 169 F C -0.487 175.163 175.800 -0.250 0.000 1.122 169 F CA -0.478 57.407 58.000 -0.192 0.000 1.139 169 F CB 0.527 39.447 39.000 -0.133 0.000 1.220 169 F HN 0.226 nan 8.300 nan 0.000 0.499 170 L N 6.090 126.981 121.223 -0.553 0.000 2.275 170 L HA 0.422 4.763 4.340 0.001 0.000 0.288 170 L C -0.590 176.099 176.870 -0.302 0.000 1.046 170 L CA -0.547 53.976 54.840 -0.528 0.000 0.805 170 L CB 1.306 42.784 42.059 -0.968 0.000 1.193 170 L HN 0.512 nan 8.230 nan 0.000 0.426 171 E N 2.337 122.497 120.200 -0.066 0.000 2.129 171 E HA 0.246 4.597 4.350 0.001 0.000 0.268 171 E C -0.772 175.691 176.600 -0.228 0.000 0.900 171 E CA -0.738 55.582 56.400 -0.132 0.000 0.755 171 E CB 1.536 31.170 29.700 -0.111 0.000 1.117 171 E HN 0.384 nan 8.360 nan 0.000 0.410 172 H N 4.378 123.237 119.070 -0.351 0.000 2.848 172 H HA 0.066 4.623 4.556 0.001 0.000 0.317 172 H C 1.021 175.899 175.328 -0.750 0.000 1.046 172 H CA 0.207 55.879 56.048 -0.626 0.000 1.470 172 H CB 0.767 30.244 29.762 -0.474 0.000 1.483 172 H HN 0.684 nan 8.280 nan 0.000 0.548 173 L N 4.001 124.851 121.223 -0.622 0.000 2.043 173 L HA -0.241 4.100 4.340 0.001 0.000 0.212 173 L C 2.624 179.432 176.870 -0.104 0.000 1.075 173 L CA 1.627 56.226 54.840 -0.401 0.000 0.752 173 L CB -0.249 41.686 42.059 -0.207 0.000 0.891 173 L HN 0.549 nan 8.230 nan 0.000 0.432 174 K N 0.435 120.915 120.400 0.134 0.000 2.283 174 K HA -0.107 4.213 4.320 0.001 0.000 0.202 174 K C 1.753 178.345 176.600 -0.014 0.000 1.048 174 K CA 0.863 57.190 56.287 0.067 0.000 0.948 174 K CB 0.108 32.633 32.500 0.041 0.000 0.742 174 K HN 0.325 nan 8.250 nan 0.000 0.458 175 L N 0.122 121.305 121.223 -0.067 0.000 2.607 175 L HA 0.043 4.383 4.340 0.001 0.000 0.228 175 L C 1.245 178.098 176.870 -0.029 0.000 1.123 175 L CA -0.284 54.530 54.840 -0.044 0.000 0.890 175 L CB -0.114 41.912 42.059 -0.055 0.000 1.103 175 L HN 0.076 nan 8.230 nan 0.000 0.468 176 Y N 1.743 122.004 120.300 -0.065 0.000 2.128 176 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 176 Y C 2.139 177.991 175.900 -0.079 0.000 1.154 176 Y CA 1.367 59.411 58.100 -0.094 0.000 1.149 176 Y CB -0.051 38.313 38.460 -0.160 0.000 0.976 176 Y HN 0.266 nan 8.280 nan 0.000 0.505 177 R N -0.960 119.613 120.500 0.121 0.000 2.617 177 R HA 0.287 4.627 4.340 0.001 0.000 0.432 177 R C 0.661 176.985 176.300 0.040 0.000 1.018 177 R CA 0.592 56.719 56.100 0.044 0.000 1.077 177 R CB -0.407 29.928 30.300 0.058 0.000 1.394 177 R HN 0.119 nan 8.270 nan 0.000 0.608 178 S N 0.115 115.851 115.700 0.060 0.000 2.425 178 S HA 0.111 4.582 4.470 0.001 0.000 0.225 178 S C 0.477 175.199 174.600 0.204 0.000 1.024 178 S CA 0.199 58.466 58.200 0.111 0.000 0.951 178 S CB -0.517 62.748 63.200 0.107 0.000 0.796 178 S HN 0.497 nan 8.310 nan 0.000 0.498 179 F N 0.750 120.670 119.950 -0.050 0.000 2.686 179 F HA 0.800 5.328 4.527 0.001 0.000 0.311 179 F C -1.089 174.707 175.800 -0.008 0.000 1.128 179 F CA -1.831 56.145 58.000 -0.040 0.000 0.946 179 F CB 0.950 39.908 39.000 -0.070 0.000 1.336 179 F HN 0.103 nan 8.300 nan 0.000 0.457 180 R N 1.427 121.926 120.500 -0.001 0.000 2.589 180 R HA 0.733 5.073 4.340 0.001 0.000 0.293 180 R C -1.325 174.989 176.300 0.023 0.000 0.963 180 R CA -0.730 55.312 56.100 -0.095 0.000 0.905 180 R CB 2.159 32.449 30.300 -0.016 0.000 1.144 180 R HN 0.942 nan 8.270 nan 0.000 0.459 181 Q N 1.366 121.146 119.800 -0.032 0.000 2.451 181 Q HA 0.243 4.584 4.340 0.001 0.000 0.281 181 Q C -1.289 174.743 176.000 0.053 0.000 1.099 181 Q CA -1.023 54.821 55.803 0.069 0.000 0.806 181 Q CB 2.217 31.029 28.738 0.124 0.000 1.419 181 Q HN 0.686 nan 8.270 nan 0.000 0.427 182 E N 1.196 121.430 120.200 0.057 0.000 2.290 182 E HA 0.353 4.703 4.350 0.001 0.000 0.277 182 E C -1.674 174.980 176.600 0.090 0.000 1.035 182 E CA -0.073 56.356 56.400 0.048 0.000 0.873 182 E CB 1.091 30.801 29.700 0.018 0.000 1.029 182 E HN 0.355 nan 8.360 nan 0.000 0.419 183 V N 7.411 127.393 119.914 0.113 0.000 2.577 183 V HA 0.387 4.508 4.120 0.001 0.000 0.303 183 V C -2.219 173.964 176.094 0.148 0.000 1.042 183 V CA -2.030 60.387 62.300 0.195 0.000 0.872 183 V CB 1.857 33.799 31.823 0.198 0.000 0.998 183 V HN 0.765 nan 8.190 nan 0.000 0.423 184 P HA 0.227 nan 4.420 nan 0.000 0.269 184 P C -0.557 176.835 177.300 0.153 0.000 1.215 184 P CA -0.140 63.012 63.100 0.088 0.000 0.780 184 P CB 0.693 32.377 31.700 -0.026 0.000 0.898 185 E N 0.488 120.754 120.200 0.110 0.000 2.280 185 E HA 0.621 4.972 4.350 0.001 0.000 0.264 185 E C 0.497 177.171 176.600 0.123 0.000 1.064 185 E CA 0.105 56.569 56.400 0.107 0.000 0.900 185 E CB 0.373 30.114 29.700 0.068 0.000 1.123 185 E HN 0.694 nan 8.360 nan 0.000 0.418 186 G N 0.985 109.845 108.800 0.101 0.000 2.757 186 G HA2 -0.145 3.816 3.960 0.001 0.000 0.638 186 G HA3 -0.145 3.816 3.960 0.001 0.000 0.638 186 G C -0.873 174.092 174.900 0.109 0.000 1.344 186 G CA -0.340 44.814 45.100 0.090 0.000 0.855 186 G HN 0.641 nan 8.290 nan 0.000 0.537 187 E N -0.660 119.581 120.200 0.070 0.000 2.343 187 E HA 0.723 5.074 4.350 0.001 0.000 0.269 187 E C -0.163 176.514 176.600 0.129 0.000 1.047 187 E CA -0.287 56.125 56.400 0.021 0.000 0.874 187 E CB 1.126 30.818 29.700 -0.014 0.000 1.033 187 E HN 1.901 nan 8.360 nan 0.000 0.409 188 Y N -1.245 119.034 120.300 -0.035 0.000 2.620 188 Y HA 0.573 5.124 4.550 0.001 0.000 0.331 188 Y C -1.454 174.409 175.900 -0.062 0.000 1.173 188 Y CA -0.838 57.241 58.100 -0.035 0.000 1.076 188 Y CB 0.880 39.324 38.460 -0.028 0.000 1.336 188 Y HN 0.732 nan 8.280 nan 0.000 0.459 189 T N 1.111 115.725 114.554 0.101 0.000 2.907 189 T HA 0.830 5.181 4.350 0.001 0.000 0.292 189 T C -1.022 173.731 174.700 0.088 0.000 1.043 189 T CA -0.728 61.367 62.100 -0.008 0.000 1.003 189 T CB 1.971 70.830 68.868 -0.016 0.000 1.084 189 T HN 0.776 nan 8.240 nan 0.000 0.483 190 I N 2.200 122.789 120.570 0.032 0.000 2.433 190 I HA 0.393 4.564 4.170 0.001 0.000 0.292 190 I C -2.543 173.597 176.117 0.039 0.000 1.001 190 I CA -2.898 58.441 61.300 0.064 0.000 1.119 190 I CB 2.455 40.495 38.000 0.066 0.000 1.289 190 I HN 0.406 nan 8.210 nan 0.000 0.438 191 P HA 0.116 nan 4.420 nan 0.000 0.268 191 P C -0.565 176.750 177.300 0.025 0.000 1.204 191 P CA -0.152 62.965 63.100 0.029 0.000 0.768 191 P CB 0.317 32.035 31.700 0.031 0.000 0.842 192 I N 2.592 123.172 120.570 0.016 0.000 2.496 192 I HA 0.193 4.363 4.170 0.001 0.000 0.285 192 I C 1.651 177.771 176.117 0.005 0.000 1.080 192 I CA 0.769 62.076 61.300 0.012 0.000 1.404 192 I CB -0.477 37.529 38.000 0.009 0.000 1.403 192 I HN 0.778 nan 8.210 nan 0.000 0.539 193 G N 5.159 113.958 108.800 -0.002 0.000 2.141 193 G HA2 -0.237 3.724 3.960 0.001 0.000 0.231 193 G HA3 -0.237 3.724 3.960 0.001 0.000 0.231 193 G C 0.166 175.067 174.900 0.002 0.000 0.984 193 G CA -0.203 44.893 45.100 -0.007 0.000 0.660 193 G HN 0.551 nan 8.290 nan 0.000 0.525 194 K N 0.858 121.265 120.400 0.012 0.000 2.307 194 K HA 0.813 5.134 4.320 0.001 0.000 0.263 194 K C 0.502 177.119 176.600 0.028 0.000 0.973 194 K CA 0.327 56.627 56.287 0.022 0.000 0.846 194 K CB 1.131 33.650 32.500 0.032 0.000 1.100 194 K HN 0.657 nan 8.250 nan 0.000 0.438 195 A N 3.085 125.921 122.820 0.026 0.000 2.239 195 A HA 0.593 4.913 4.320 0.001 0.000 0.303 195 A C -0.806 176.803 177.584 0.043 0.000 1.114 195 A CA -0.274 51.783 52.037 0.033 0.000 0.871 195 A CB 0.325 19.341 19.000 0.027 0.000 1.201 195 A HN 0.875 nan 8.150 nan 0.000 0.506 196 D N -0.806 119.623 120.400 0.048 0.000 2.661 196 D HA 0.298 4.938 4.640 0.001 0.000 0.228 196 D C -1.216 175.107 176.300 0.039 0.000 1.183 196 D CA -0.471 53.558 54.000 0.049 0.000 0.844 196 D CB 0.803 41.644 40.800 0.068 0.000 1.555 196 D HN 0.183 nan 8.370 nan 0.000 0.453 197 I N 2.104 122.691 120.570 0.029 0.000 2.379 197 I HA 0.083 4.253 4.170 0.001 0.000 0.290 197 I C 1.448 177.576 176.117 0.017 0.000 1.063 197 I CA -0.241 61.071 61.300 0.019 0.000 1.351 197 I CB 0.815 38.822 38.000 0.012 0.000 1.410 197 I HN 0.349 nan 8.210 nan 0.000 0.505 198 K N 5.325 125.734 120.400 0.015 0.000 2.356 198 K HA 0.181 4.502 4.320 0.001 0.000 0.195 198 K C 0.609 177.206 176.600 -0.005 0.000 1.037 198 K CA 0.317 56.610 56.287 0.010 0.000 1.014 198 K CB 0.691 33.199 32.500 0.013 0.000 0.815 198 K HN 0.506 nan 8.250 nan 0.000 0.507 199 R N 1.167 121.663 120.500 -0.006 0.000 2.572 199 R HA 0.077 4.418 4.340 0.001 0.000 0.273 199 R C -1.541 174.753 176.300 -0.010 0.000 1.168 199 R CA -0.288 55.804 56.100 -0.013 0.000 1.021 199 R CB 1.442 31.730 30.300 -0.021 0.000 1.249 199 R HN -0.110 nan 8.270 nan 0.000 0.423 200 E N 1.650 121.844 120.200 -0.010 0.000 2.383 200 E HA 0.491 4.842 4.350 0.001 0.000 0.264 200 E C -0.471 176.124 176.600 -0.008 0.000 1.050 200 E CA 0.517 56.913 56.400 -0.007 0.000 0.896 200 E CB 1.203 30.899 29.700 -0.008 0.000 0.982 200 E HN 0.733 nan 8.360 nan 0.000 0.424 201 G N 2.039 110.836 108.800 -0.006 0.000 2.645 201 G HA2 0.384 4.345 3.960 0.001 0.000 0.292 201 G HA3 0.384 4.345 3.960 0.001 0.000 0.292 201 G C -0.794 174.104 174.900 -0.005 0.000 1.415 201 G CA -0.253 44.843 45.100 -0.007 0.000 0.785 201 G HN 0.541 nan 8.290 nan 0.000 0.483 202 K N -1.763 118.634 120.400 -0.004 0.000 2.589 202 K HA 0.276 4.597 4.320 0.001 0.000 0.218 202 K C -0.264 176.335 176.600 -0.002 0.000 1.468 202 K CA -0.087 56.199 56.287 -0.003 0.000 1.002 202 K CB 0.946 33.445 32.500 -0.002 0.000 1.200 202 K HN 0.220 nan 8.250 nan 0.000 0.614 203 D N 1.015 121.414 120.400 -0.002 0.000 2.431 203 D HA 0.253 4.894 4.640 0.001 0.000 0.235 203 D C 0.241 176.539 176.300 -0.002 0.000 0.980 203 D CA 0.467 54.467 54.000 -0.001 0.000 0.912 203 D CB 1.180 41.979 40.800 -0.000 0.000 1.056 203 D HN 0.218 nan 8.370 nan 0.000 0.494 204 I N 0.074 120.640 120.570 -0.005 0.000 2.802 204 I HA 0.209 4.379 4.170 0.001 0.000 0.298 204 I C -1.314 174.797 176.117 -0.010 0.000 1.176 204 I CA -0.315 60.980 61.300 -0.009 0.000 1.025 204 I CB 2.451 40.444 38.000 -0.011 0.000 1.243 204 I HN -0.292 nan 8.210 nan 0.000 0.424 205 T N 7.359 121.906 114.554 -0.011 0.000 2.794 205 T HA 0.577 4.927 4.350 0.001 0.000 0.280 205 T C -0.358 174.336 174.700 -0.011 0.000 0.987 205 T CA -0.214 61.881 62.100 -0.009 0.000 0.993 205 T CB 0.858 69.723 68.868 -0.006 0.000 0.939 205 T HN 0.275 nan 8.240 nan 0.000 0.449 206 I N 4.744 125.309 120.570 -0.008 0.000 2.390 206 I HA 0.351 4.522 4.170 0.001 0.000 0.283 206 I C -0.352 175.765 176.117 0.001 0.000 1.016 206 I CA -0.782 60.512 61.300 -0.010 0.000 1.151 206 I CB 1.078 39.069 38.000 -0.016 0.000 1.293 206 I HN 0.376 nan 8.210 nan 0.000 0.458 207 I N 5.739 126.314 120.570 0.008 0.000 2.325 207 I HA 0.657 4.828 4.170 0.001 0.000 0.291 207 I C 0.468 176.609 176.117 0.041 0.000 1.019 207 I CA 0.069 61.388 61.300 0.033 0.000 1.302 207 I CB 0.916 38.941 38.000 0.042 0.000 1.401 207 I HN 0.619 nan 8.210 nan 0.000 0.485 208 A N 7.026 129.884 122.820 0.063 0.000 2.568 208 A HA 0.933 5.253 4.320 0.001 0.000 0.291 208 A C -1.709 175.965 177.584 0.150 0.000 1.159 208 A CA -0.504 51.554 52.037 0.034 0.000 0.679 208 A CB 2.210 21.184 19.000 -0.043 0.000 1.285 208 A HN 0.717 nan 8.150 nan 0.000 0.428 209 Y N -2.961 117.355 120.300 0.025 0.000 2.604 209 Y HA 0.665 5.215 4.550 0.001 0.000 0.331 209 Y C 0.413 176.350 175.900 0.061 0.000 1.158 209 Y CA -0.443 57.677 58.100 0.033 0.000 1.056 209 Y CB 0.320 38.795 38.460 0.025 0.000 1.330 209 Y HN 2.545 nan 8.280 nan 0.000 0.457 210 G N 1.026 109.950 108.800 0.207 0.000 2.512 210 G HA2 0.002 3.963 3.960 0.001 0.000 0.254 210 G HA3 0.002 3.963 3.960 0.001 0.000 0.254 210 G C 0.863 175.717 174.900 -0.076 0.000 1.199 210 G CA 0.639 45.827 45.100 0.147 0.000 0.941 210 G HN 1.901 nan 8.290 nan 0.000 0.569 211 A N -1.025 121.618 122.820 -0.295 0.000 2.172 211 A HA 0.260 4.581 4.320 0.001 0.000 0.216 211 A C 2.351 179.836 177.584 -0.164 0.000 1.154 211 A CA 2.406 54.196 52.037 -0.411 0.000 0.701 211 A CB -0.351 18.162 19.000 -0.811 0.000 0.789 211 A HN 0.615 nan 8.150 nan 0.000 0.465 212 M N -0.588 118.927 119.600 -0.141 0.000 2.492 212 M HA -0.006 4.475 4.480 0.001 0.000 0.262 212 M C 1.877 178.134 176.300 -0.072 0.000 1.090 212 M CA 0.776 56.010 55.300 -0.110 0.000 1.110 212 M CB -0.860 31.635 32.600 -0.174 0.000 1.407 212 M HN 0.244 nan 8.290 nan 0.000 0.470 213 V N -0.534 119.352 119.914 -0.047 0.000 2.427 213 V HA -0.265 3.856 4.120 0.001 0.000 0.248 213 V C 2.379 178.461 176.094 -0.021 0.000 1.051 213 V CA 2.009 64.298 62.300 -0.018 0.000 1.048 213 V CB -1.130 30.703 31.823 0.015 0.000 0.666 213 V HN 0.440 nan 8.190 nan 0.000 0.456 214 H N 0.614 119.612 119.070 -0.121 0.000 2.357 214 H HA -0.098 4.459 4.556 0.001 0.000 0.301 214 H C 2.270 177.524 175.328 -0.124 0.000 1.082 214 H CA 1.792 57.746 56.048 -0.157 0.000 1.342 214 H CB 0.063 29.708 29.762 -0.195 0.000 1.389 214 H HN 0.299 nan 8.280 nan 0.000 0.511 215 E N -0.003 120.104 120.200 -0.155 0.000 2.110 215 E HA -0.104 4.247 4.350 0.001 0.000 0.193 215 E C 2.425 178.971 176.600 -0.089 0.000 0.988 215 E CA 1.129 57.453 56.400 -0.128 0.000 0.804 215 E CB -0.222 29.479 29.700 0.002 0.000 0.745 215 E HN 0.438 nan 8.360 nan 0.000 0.458 216 S N 0.804 116.455 115.700 -0.081 0.000 2.387 216 S HA -0.003 4.467 4.470 0.001 0.000 0.226 216 S C 2.129 176.682 174.600 -0.077 0.000 1.026 216 S CA 0.462 58.628 58.200 -0.056 0.000 0.972 216 S CB -0.080 63.093 63.200 -0.045 0.000 0.814 216 S HN 0.163 nan 8.310 nan 0.000 0.477 217 L N 1.236 122.386 121.223 -0.121 0.000 2.093 217 L HA -0.036 4.305 4.340 0.001 0.000 0.208 217 L C 2.482 179.253 176.870 -0.164 0.000 1.085 217 L CA 1.114 55.879 54.840 -0.125 0.000 0.755 217 L CB -0.324 41.661 42.059 -0.124 0.000 0.904 217 L HN 0.233 nan 8.230 nan 0.000 0.435 218 K N 0.287 120.524 120.400 -0.272 0.000 2.211 218 K HA -0.125 4.196 4.320 0.001 0.000 0.203 218 K C 2.057 178.591 176.600 -0.110 0.000 1.050 218 K CA 1.064 57.163 56.287 -0.313 0.000 0.945 218 K CB 0.033 32.173 32.500 -0.600 0.000 0.732 218 K HN 0.271 nan 8.250 nan 0.000 0.451 219 A N 0.760 123.578 122.820 -0.004 0.000 1.968 219 A HA 0.027 4.348 4.320 0.001 0.000 0.217 219 A C 2.237 179.835 177.584 0.023 0.000 1.169 219 A CA 1.351 53.441 52.037 0.088 0.000 0.638 219 A CB -0.506 18.533 19.000 0.065 0.000 0.812 219 A HN 0.410 nan 8.150 nan 0.000 0.446 220 A N 0.093 122.902 122.820 -0.018 0.000 1.902 220 A HA 0.171 4.491 4.320 0.001 0.000 0.217 220 A C 2.455 180.025 177.584 -0.023 0.000 1.181 220 A CA 1.911 53.934 52.037 -0.023 0.000 0.623 220 A CB -0.922 18.057 19.000 -0.034 0.000 0.818 220 A HN 1.008 nan 8.150 nan 0.000 0.443 221 A N -0.593 122.204 122.820 -0.038 0.000 1.972 221 A HA -0.121 4.200 4.320 0.001 0.000 0.219 221 A C 1.893 179.468 177.584 -0.015 0.000 1.169 221 A CA 1.646 53.660 52.037 -0.037 0.000 0.635 221 A CB -0.316 18.645 19.000 -0.065 0.000 0.810 221 A HN 0.433 nan 8.150 nan 0.000 0.446 222 E N -0.239 119.966 120.200 0.008 0.000 2.285 222 E HA 0.013 4.364 4.350 0.001 0.000 0.194 222 E C 1.898 178.508 176.600 0.018 0.000 0.997 222 E CA 0.469 56.888 56.400 0.031 0.000 0.845 222 E CB -0.188 29.564 29.700 0.087 0.000 0.782 222 E HN 0.680 nan 8.360 nan 0.000 0.491 223 L N 0.389 121.618 121.223 0.010 0.000 2.209 223 L HA -0.070 4.271 4.340 0.001 0.000 0.207 223 L C 2.336 179.205 176.870 -0.002 0.000 1.094 223 L CA 0.612 55.453 54.840 0.003 0.000 0.790 223 L CB -0.080 41.978 42.059 -0.001 0.000 0.932 223 L HN 0.008 nan 8.230 nan 0.000 0.447 224 E N 0.966 121.163 120.200 -0.005 0.000 2.265 224 E HA -0.198 4.152 4.350 0.001 0.000 0.196 224 E C 1.919 178.515 176.600 -0.005 0.000 0.996 224 E CA 1.278 57.673 56.400 -0.008 0.000 0.832 224 E CB 0.057 29.749 29.700 -0.012 0.000 0.756 224 E HN 0.277 nan 8.360 nan 0.000 0.491 225 K N -0.021 120.377 120.400 -0.003 0.000 2.217 225 K HA -0.009 4.312 4.320 0.001 0.000 0.202 225 K C 1.263 177.862 176.600 -0.001 0.000 1.051 225 K CA 1.008 57.294 56.287 -0.002 0.000 0.952 225 K CB 0.150 32.651 32.500 0.001 0.000 0.736 225 K HN 0.154 nan 8.250 nan 0.000 0.453 226 E N -0.455 119.745 120.200 -0.000 0.000 2.465 226 E HA 0.061 4.411 4.350 0.001 0.000 0.195 226 E C 0.593 177.192 176.600 -0.001 0.000 1.028 226 E CA 0.226 56.626 56.400 -0.000 0.000 0.899 226 E CB 0.966 30.666 29.700 -0.000 0.000 1.032 226 E HN 0.478 nan 8.360 nan 0.000 0.468 227 G N 1.577 110.376 108.800 -0.002 0.000 2.217 227 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 227 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 227 G C 0.207 175.106 174.900 -0.002 0.000 0.990 227 G CA -0.155 44.944 45.100 -0.002 0.000 0.627 227 G HN 0.161 nan 8.290 nan 0.000 0.522 228 I N 2.016 122.585 120.570 -0.002 0.000 2.416 228 I HA 0.504 4.675 4.170 0.001 0.000 0.288 228 I C 0.837 176.952 176.117 -0.004 0.000 1.051 228 I CA -0.110 61.188 61.300 -0.002 0.000 1.375 228 I CB 1.832 39.831 38.000 -0.002 0.000 1.407 228 I HN 0.087 nan 8.210 nan 0.000 0.516 229 S N 6.175 121.872 115.700 -0.005 0.000 2.543 229 S HA 0.709 5.180 4.470 0.001 0.000 0.299 229 S C -0.020 174.575 174.600 -0.007 0.000 1.125 229 S CA -0.732 57.464 58.200 -0.007 0.000 1.098 229 S CB -0.206 62.991 63.200 -0.006 0.000 1.063 229 S HN 0.703 nan 8.310 nan 0.000 0.493 230 A N 3.931 126.745 122.820 -0.010 0.000 2.366 230 A HA 0.492 4.813 4.320 0.001 0.000 0.272 230 A C 0.122 177.699 177.584 -0.012 0.000 1.135 230 A CA -0.567 51.464 52.037 -0.011 0.000 0.804 230 A CB 0.302 19.294 19.000 -0.013 0.000 1.064 230 A HN 0.851 nan 8.150 nan 0.000 0.499 231 E N 2.241 122.435 120.200 -0.009 0.000 2.197 231 E HA 0.513 4.864 4.350 0.001 0.000 0.281 231 E C -1.313 175.283 176.600 -0.007 0.000 0.995 231 E CA -0.487 55.908 56.400 -0.008 0.000 0.808 231 E CB 1.197 30.894 29.700 -0.004 0.000 1.093 231 E HN 0.371 nan 8.360 nan 0.000 0.394 232 V N 5.329 125.239 119.914 -0.007 0.000 2.417 232 V HA 0.349 4.470 4.120 0.001 0.000 0.291 232 V C -0.589 175.509 176.094 0.006 0.000 1.024 232 V CA -0.814 61.483 62.300 -0.004 0.000 0.861 232 V CB 1.492 33.307 31.823 -0.013 0.000 0.985 232 V HN 0.558 nan 8.190 nan 0.000 0.436 233 V N 4.272 124.194 119.914 0.015 0.000 2.444 233 V HA 0.539 4.659 4.120 0.001 0.000 0.294 233 V C -0.921 175.199 176.094 0.043 0.000 1.022 233 V CA -0.397 61.919 62.300 0.026 0.000 0.850 233 V CB 1.937 33.775 31.823 0.024 0.000 0.992 233 V HN 0.980 nan 8.190 nan 0.000 0.426 234 D N 5.178 125.609 120.400 0.051 0.000 2.313 234 D HA 0.305 4.945 4.640 0.001 0.000 0.239 234 D C 1.077 177.422 176.300 0.075 0.000 1.142 234 D CA -0.138 53.906 54.000 0.074 0.000 0.847 234 D CB 1.509 42.353 40.800 0.074 0.000 1.082 234 D HN 0.503 nan 8.370 nan 0.000 0.480 235 L N 3.894 125.176 121.223 0.098 0.000 1.989 235 L HA -0.183 4.157 4.340 0.001 0.000 0.211 235 L C 1.884 178.766 176.870 0.021 0.000 1.071 235 L CA 0.905 55.776 54.840 0.053 0.000 0.749 235 L CB -0.297 41.784 42.059 0.036 0.000 0.890 235 L HN 0.622 nan 8.230 nan 0.000 0.431 236 R N -1.978 118.539 120.500 0.028 0.000 4.021 236 R HA -0.179 4.162 4.340 0.001 0.000 0.448 236 R C -0.190 176.079 176.300 -0.052 0.000 0.916 236 R CA 1.490 57.590 56.100 0.000 0.000 1.618 236 R CB -1.920 28.396 30.300 0.027 0.000 2.271 236 R HN 0.366 nan 8.270 nan 0.000 0.507 237 T N 0.110 114.621 114.554 -0.072 0.000 3.186 237 T HA 0.298 4.649 4.350 0.001 0.000 0.320 237 T C 0.605 175.221 174.700 -0.140 0.000 0.955 237 T CA 0.016 62.055 62.100 -0.101 0.000 1.030 237 T CB 2.087 70.921 68.868 -0.056 0.000 1.013 237 T HN 0.131 nan 8.240 nan 0.000 0.454 238 V N 0.537 120.317 119.914 -0.224 0.000 3.646 238 V HA 0.430 4.550 4.120 0.001 0.000 0.277 238 V C 0.241 176.233 176.094 -0.171 0.000 1.274 238 V CA 0.404 62.546 62.300 -0.264 0.000 1.164 238 V CB -0.459 31.084 31.823 -0.466 0.000 0.926 238 V HN 0.696 nan 8.190 nan 0.000 0.442 239 Q N 1.390 121.115 119.800 -0.125 0.000 2.686 239 Q HA 0.378 4.719 4.340 0.001 0.000 0.222 239 Q C -3.159 172.805 176.000 -0.060 0.000 0.777 239 Q CA -0.835 54.918 55.803 -0.084 0.000 1.018 239 Q CB 2.229 30.917 28.738 -0.084 0.000 1.563 239 Q HN 0.339 nan 8.270 nan 0.000 0.479 240 P HA 0.219 nan 4.420 nan 0.000 0.276 240 P C -0.509 176.765 177.300 -0.044 0.000 1.244 240 P CA -0.353 62.724 63.100 -0.039 0.000 0.801 240 P CB 1.169 32.854 31.700 -0.024 0.000 1.006 241 L N 1.200 122.399 121.223 -0.039 0.000 2.399 241 L HA 0.239 4.580 4.340 0.001 0.000 0.266 241 L C 1.080 177.938 176.870 -0.019 0.000 1.114 241 L CA -0.306 54.513 54.840 -0.035 0.000 0.804 241 L CB 0.267 42.307 42.059 -0.032 0.000 1.146 241 L HN 0.327 nan 8.230 nan 0.000 0.451 242 D N 2.403 122.796 120.400 -0.012 0.000 2.517 242 D HA 0.095 4.736 4.640 0.001 0.000 0.220 242 D C 1.117 177.417 176.300 0.000 0.000 1.158 242 D CA -0.214 53.785 54.000 -0.002 0.000 0.992 242 D CB 0.551 41.353 40.800 0.004 0.000 1.058 242 D HN 0.263 nan 8.370 nan 0.000 0.516 243 I N 1.959 122.528 120.570 -0.002 0.000 2.286 243 I HA -0.210 3.961 4.170 0.001 0.000 0.248 243 I C 1.862 177.980 176.117 0.002 0.000 1.115 243 I CA 0.974 62.273 61.300 -0.001 0.000 1.392 243 I CB -0.613 37.385 38.000 -0.002 0.000 1.065 243 I HN 0.411 nan 8.210 nan 0.000 0.418 244 E N 0.386 120.588 120.200 0.003 0.000 2.072 244 E HA -0.156 4.195 4.350 0.001 0.000 0.191 244 E C 2.103 178.707 176.600 0.006 0.000 0.985 244 E CA 1.803 58.206 56.400 0.005 0.000 0.801 244 E CB -0.129 29.575 29.700 0.006 0.000 0.750 244 E HN 0.438 nan 8.360 nan 0.000 0.452 245 T N 1.013 115.572 114.554 0.008 0.000 2.851 245 T HA -0.020 4.330 4.350 0.001 0.000 0.262 245 T C 1.983 176.689 174.700 0.010 0.000 1.043 245 T CA 0.629 62.735 62.100 0.011 0.000 1.140 245 T CB -0.077 68.800 68.868 0.015 0.000 0.872 245 T HN 0.077 nan 8.240 nan 0.000 0.446 246 I N 0.962 121.538 120.570 0.009 0.000 2.252 246 I HA -0.122 4.049 4.170 0.001 0.000 0.245 246 I C 2.124 178.244 176.117 0.005 0.000 1.102 246 I CA 0.911 62.216 61.300 0.008 0.000 1.385 246 I CB -0.316 37.689 38.000 0.009 0.000 1.064 246 I HN 0.170 nan 8.210 nan 0.000 0.414 247 I N 1.015 121.587 120.570 0.003 0.000 2.394 247 I HA -0.156 4.015 4.170 0.001 0.000 0.251 247 I C 2.676 178.794 176.117 0.002 0.000 1.136 247 I CA 1.561 62.862 61.300 0.002 0.000 1.425 247 I CB -1.938 36.063 38.000 0.001 0.000 1.079 247 I HN 0.234 nan 8.210 nan 0.000 0.425 248 G N -0.337 108.466 108.800 0.004 0.000 2.432 248 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 248 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 248 G C 1.869 176.770 174.900 0.003 0.000 1.135 248 G CA 1.104 46.207 45.100 0.004 0.000 0.767 248 G HN 0.426 nan 8.290 nan 0.000 0.550 249 S N -0.660 115.042 115.700 0.003 0.000 2.425 249 S HA -0.007 4.463 4.470 0.001 0.000 0.225 249 S C 2.460 177.060 174.600 0.000 0.000 1.024 249 S CA 1.119 59.321 58.200 0.002 0.000 0.951 249 S CB -0.093 63.109 63.200 0.004 0.000 0.796 249 S HN 0.105 nan 8.310 nan 0.000 0.498 250 V N 1.921 121.834 119.914 -0.001 0.000 2.379 250 V HA -0.031 4.089 4.120 0.001 0.000 0.245 250 V C 2.207 178.299 176.094 -0.003 0.000 1.044 250 V CA 1.668 63.966 62.300 -0.004 0.000 1.036 250 V CB -0.674 31.146 31.823 -0.006 0.000 0.664 250 V HN 0.509 nan 8.190 nan 0.000 0.453 251 E N 0.028 120.227 120.200 -0.001 0.000 2.418 251 E HA -0.186 4.165 4.350 0.001 0.000 0.197 251 E C 2.095 178.695 176.600 0.001 0.000 1.026 251 E CA 0.579 56.979 56.400 -0.000 0.000 0.862 251 E CB 0.012 29.712 29.700 0.001 0.000 0.799 251 E HN 0.570 nan 8.360 nan 0.000 0.518 252 K N 0.803 121.203 120.400 0.000 0.000 2.128 252 K HA -0.064 4.256 4.320 0.001 0.000 0.202 252 K C 2.161 178.761 176.600 0.000 0.000 1.050 252 K CA 1.599 57.886 56.287 0.001 0.000 0.966 252 K CB 0.203 32.704 32.500 0.001 0.000 0.759 252 K HN 0.100 nan 8.250 nan 0.000 0.454 253 T N -3.929 110.624 114.554 -0.001 0.000 3.040 253 T HA 0.226 4.577 4.350 0.001 0.000 0.252 253 T C 1.506 176.205 174.700 -0.001 0.000 1.064 253 T CA 0.726 62.825 62.100 -0.001 0.000 1.110 253 T CB 0.371 69.238 68.868 -0.003 0.000 0.921 253 T HN 0.395 nan 8.240 nan 0.000 0.480 254 G N 1.701 110.499 108.800 -0.002 0.000 2.234 254 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 254 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 254 G C 0.186 175.081 174.900 -0.009 0.000 0.987 254 G CA 0.150 45.249 45.100 -0.002 0.000 0.625 254 G HN 0.758 nan 8.290 nan 0.000 0.532 255 R N -0.101 120.392 120.500 -0.012 0.000 2.795 255 R HA 0.825 5.166 4.340 0.001 0.000 0.275 255 R C -0.354 175.931 176.300 -0.025 0.000 0.981 255 R CA -0.026 56.061 56.100 -0.022 0.000 0.917 255 R CB 2.241 32.532 30.300 -0.015 0.000 1.202 255 R HN 1.043 nan 8.270 nan 0.000 0.469 256 A N 2.069 124.867 122.820 -0.037 0.000 2.599 256 A HA 0.654 4.975 4.320 0.001 0.000 0.294 256 A C -1.424 176.136 177.584 -0.041 0.000 1.055 256 A CA -0.787 51.230 52.037 -0.032 0.000 0.683 256 A CB 1.272 20.258 19.000 -0.024 0.000 1.278 256 A HN 0.763 nan 8.150 nan 0.000 0.412 257 I N -1.394 119.157 120.570 -0.032 0.000 2.802 257 I HA 0.862 5.032 4.170 0.001 0.000 0.298 257 I C -1.374 174.730 176.117 -0.023 0.000 1.176 257 I CA -1.235 60.043 61.300 -0.036 0.000 1.025 257 I CB 2.213 40.189 38.000 -0.041 0.000 1.243 257 I HN 0.337 nan 8.210 nan 0.000 0.424 258 V N 4.899 124.800 119.914 -0.021 0.000 2.459 258 V HA 0.581 4.702 4.120 0.001 0.000 0.295 258 V C -0.032 176.049 176.094 -0.022 0.000 1.029 258 V CA -0.637 61.660 62.300 -0.004 0.000 0.874 258 V CB 1.656 33.489 31.823 0.017 0.000 0.985 258 V HN 0.578 nan 8.190 nan 0.000 0.438 259 V N 5.344 125.237 119.914 -0.035 0.000 2.555 259 V HA 0.737 4.858 4.120 0.001 0.000 0.302 259 V C -0.348 175.654 176.094 -0.154 0.000 1.038 259 V CA -0.446 61.806 62.300 -0.080 0.000 0.887 259 V CB 1.660 33.431 31.823 -0.085 0.000 0.991 259 V HN 1.092 nan 8.190 nan 0.000 0.434 260 Q N 2.144 121.847 119.800 -0.161 0.000 2.522 260 Q HA 0.459 4.800 4.340 0.001 0.000 0.285 260 Q C -0.184 175.740 176.000 -0.127 0.000 0.982 260 Q CA -0.774 54.881 55.803 -0.247 0.000 0.805 260 Q CB 1.935 30.608 28.738 -0.109 0.000 1.457 260 Q HN 0.767 nan 8.270 nan 0.000 0.394 261 E N 0.381 120.537 120.200 -0.074 0.000 2.474 261 E HA 0.329 4.679 4.350 0.001 0.000 0.195 261 E C -0.012 176.648 176.600 0.100 0.000 1.039 261 E CA 0.139 56.555 56.400 0.026 0.000 0.881 261 E CB 0.630 30.396 29.700 0.110 0.000 0.970 261 E HN 0.565 nan 8.360 nan 0.000 0.486 262 A N 1.285 124.179 122.820 0.123 0.000 2.304 262 A HA 0.248 4.568 4.320 0.001 0.000 0.271 262 A C -0.237 177.390 177.584 0.073 0.000 1.091 262 A CA -0.596 51.552 52.037 0.185 0.000 0.812 262 A CB 0.460 19.596 19.000 0.226 0.000 1.056 262 A HN 0.168 nan 8.150 nan 0.000 0.489 263 Q N -0.002 119.870 119.800 0.120 0.000 2.369 263 Q HA 0.048 4.388 4.340 0.001 0.000 0.295 263 Q C 1.400 177.410 176.000 0.016 0.000 1.075 263 Q CA 0.711 56.535 55.803 0.036 0.000 0.941 263 Q CB 0.279 29.106 28.738 0.149 0.000 1.260 263 Q HN 0.747 nan 8.270 nan 0.000 0.417 264 R N 1.816 122.296 120.500 -0.034 0.000 2.117 264 R HA -0.263 4.078 4.340 0.001 0.000 0.243 264 R C 1.522 177.831 176.300 0.015 0.000 1.143 264 R CA 2.106 58.194 56.100 -0.020 0.000 0.968 264 R CB 0.050 30.325 30.300 -0.042 0.000 0.863 264 R HN 0.843 nan 8.270 nan 0.000 0.444 265 Q N -0.808 119.011 119.800 0.031 0.000 2.444 265 Q HA 0.168 4.508 4.340 0.001 0.000 0.206 265 Q C 0.122 176.156 176.000 0.058 0.000 0.948 265 Q CA 0.392 56.219 55.803 0.041 0.000 0.946 265 Q CB 0.530 29.294 28.738 0.043 0.000 1.027 265 Q HN 0.308 nan 8.270 nan 0.000 0.513 266 A N 0.290 123.155 122.820 0.074 0.000 3.120 266 A HA 0.805 5.126 4.320 0.001 0.000 0.213 266 A C 0.565 178.210 177.584 0.102 0.000 1.202 266 A CA -0.016 52.078 52.037 0.095 0.000 0.876 266 A CB 0.123 19.200 19.000 0.129 0.000 1.456 266 A HN 0.539 nan 8.150 nan 0.000 0.530 267 G N -1.205 107.674 108.800 0.132 0.000 2.692 267 G HA2 -0.067 3.894 3.960 0.001 0.000 0.248 267 G HA3 -0.067 3.894 3.960 0.001 0.000 0.248 267 G C 0.381 175.351 174.900 0.115 0.000 1.340 267 G CA 0.727 45.928 45.100 0.168 0.000 0.896 267 G HN 2.120 nan 8.290 nan 0.000 0.570 268 I N -2.935 117.715 120.570 0.133 0.000 4.009 268 I HA 0.676 4.847 4.170 0.001 0.000 0.331 268 I C 2.003 178.168 176.117 0.080 0.000 1.462 268 I CA 0.889 62.224 61.300 0.058 0.000 1.117 268 I CB 0.183 38.161 38.000 -0.038 0.000 1.091 268 I HN 0.891 nan 8.210 nan 0.000 0.410 269 A N 2.036 124.923 122.820 0.112 0.000 1.865 269 A HA -0.118 4.202 4.320 0.001 0.000 0.217 269 A C 2.602 180.210 177.584 0.041 0.000 1.191 269 A CA 2.326 54.411 52.037 0.081 0.000 0.623 269 A CB -0.937 18.099 19.000 0.061 0.000 0.826 269 A HN 0.621 nan 8.150 nan 0.000 0.444 270 A N -0.052 122.787 122.820 0.032 0.000 1.948 270 A HA -0.250 4.071 4.320 0.001 0.000 0.220 270 A C 1.986 179.577 177.584 0.012 0.000 1.177 270 A CA 1.868 53.915 52.037 0.017 0.000 0.636 270 A CB -0.728 18.281 19.000 0.016 0.000 0.815 270 A HN 0.607 nan 8.150 nan 0.000 0.449 271 N N -0.061 118.647 118.700 0.014 0.000 2.166 271 N HA -0.113 4.627 4.740 0.001 0.000 0.186 271 N C 1.744 177.256 175.510 0.004 0.000 1.019 271 N CA 1.639 54.692 53.050 0.005 0.000 0.856 271 N CB -0.249 38.237 38.487 -0.002 0.000 0.993 271 N HN 0.323 nan 8.380 nan 0.000 0.426 272 V N 0.820 120.742 119.914 0.012 0.000 2.323 272 V HA -0.130 3.990 4.120 0.001 0.000 0.244 272 V C 2.509 178.606 176.094 0.004 0.000 1.041 272 V CA 0.966 63.273 62.300 0.012 0.000 1.025 272 V CB -0.492 31.348 31.823 0.029 0.000 0.656 272 V HN 0.015 nan 8.190 nan 0.000 0.451 273 V N 0.617 120.533 119.914 0.003 0.000 2.287 273 V HA -0.307 3.814 4.120 0.001 0.000 0.248 273 V C 2.735 178.824 176.094 -0.009 0.000 1.053 273 V CA 2.268 64.563 62.300 -0.008 0.000 1.027 273 V CB -1.167 30.649 31.823 -0.011 0.000 0.646 273 V HN 0.566 nan 8.190 nan 0.000 0.447 274 A N -0.923 121.894 122.820 -0.005 0.000 1.930 274 A HA -0.177 4.144 4.320 0.001 0.000 0.217 274 A C 2.197 179.778 177.584 -0.005 0.000 1.175 274 A CA 1.475 53.509 52.037 -0.005 0.000 0.627 274 A CB -0.387 18.611 19.000 -0.003 0.000 0.815 274 A HN 0.485 nan 8.150 nan 0.000 0.443 275 E N -0.231 119.966 120.200 -0.004 0.000 2.274 275 E HA -0.048 4.303 4.350 0.001 0.000 0.194 275 E C 1.843 178.441 176.600 -0.005 0.000 0.996 275 E CA 0.587 56.984 56.400 -0.004 0.000 0.840 275 E CB -0.181 29.517 29.700 -0.004 0.000 0.772 275 E HN 0.740 nan 8.360 nan 0.000 0.491 276 I N 0.999 121.565 120.570 -0.006 0.000 2.339 276 I HA -0.232 3.939 4.170 0.001 0.000 0.245 276 I C 2.235 178.345 176.117 -0.010 0.000 1.096 276 I CA 1.096 62.391 61.300 -0.009 0.000 1.408 276 I CB -0.269 37.724 38.000 -0.012 0.000 1.092 276 I HN 0.088 nan 8.210 nan 0.000 0.423 277 N N 0.960 119.652 118.700 -0.013 0.000 2.272 277 N HA -0.292 4.448 4.740 0.001 0.000 0.185 277 N C 1.791 177.296 175.510 -0.008 0.000 1.014 277 N CA 1.427 54.469 53.050 -0.013 0.000 0.870 277 N CB -0.151 38.327 38.487 -0.015 0.000 0.975 277 N HN 0.381 nan 8.380 nan 0.000 0.433 278 E N -0.126 120.071 120.200 -0.006 0.000 2.112 278 E HA -0.093 4.257 4.350 0.001 0.000 0.190 278 E C 1.649 178.247 176.600 -0.002 0.000 0.979 278 E CA 0.620 57.018 56.400 -0.003 0.000 0.814 278 E CB 0.133 29.831 29.700 -0.003 0.000 0.762 278 E HN 0.495 nan 8.360 nan 0.000 0.460 279 R N -0.839 119.659 120.500 -0.003 0.000 2.250 279 R HA 0.258 4.598 4.340 0.001 0.000 0.194 279 R C 0.978 177.277 176.300 -0.002 0.000 0.927 279 R CA 0.669 56.768 56.100 -0.002 0.000 1.052 279 R CB 0.766 31.066 30.300 -0.002 0.000 1.055 279 R HN -0.018 nan 8.270 nan 0.000 0.537 280 A N 0.434 123.252 122.820 -0.004 0.000 2.643 280 A HA 0.176 4.496 4.320 0.001 0.000 0.295 280 A C 0.964 178.546 177.584 -0.005 0.000 1.065 280 A CA -0.342 51.693 52.037 -0.004 0.000 0.986 280 A CB 0.018 19.015 19.000 -0.004 0.000 1.212 280 A HN 0.151 nan 8.150 nan 0.000 0.516 281 I N -0.432 120.135 120.570 -0.004 0.000 2.567 281 I HA -0.146 4.024 4.170 0.001 0.000 0.257 281 I C 1.658 177.776 176.117 0.001 0.000 1.184 281 I CA 1.493 62.790 61.300 -0.004 0.000 1.451 281 I CB -0.007 37.991 38.000 -0.002 0.000 1.089 281 I HN 0.468 nan 8.210 nan 0.000 0.441 282 L N -0.888 120.336 121.223 0.002 0.000 2.492 282 L HA 0.026 4.366 4.340 0.001 0.000 0.223 282 L C 1.878 178.752 176.870 0.006 0.000 1.132 282 L CA 0.488 55.331 54.840 0.005 0.000 0.850 282 L CB -0.354 41.708 42.059 0.005 0.000 0.966 282 L HN 0.108 nan 8.230 nan 0.000 0.454 283 S N -0.799 114.903 115.700 0.003 0.000 2.505 283 S HA 0.244 4.715 4.470 0.001 0.000 0.216 283 S C 0.758 175.360 174.600 0.002 0.000 1.018 283 S CA -0.316 57.885 58.200 0.003 0.000 0.911 283 S CB 0.279 63.480 63.200 0.001 0.000 0.818 283 S HN 0.132 nan 8.310 nan 0.000 0.497 284 L N 2.962 124.184 121.223 -0.002 0.000 2.477 284 L HA 0.148 4.488 4.340 0.001 0.000 0.272 284 L C 1.177 178.050 176.870 0.005 0.000 1.157 284 L CA -0.022 54.813 54.840 -0.008 0.000 0.889 284 L CB 0.442 42.488 42.059 -0.022 0.000 1.158 284 L HN 0.164 nan 8.230 nan 0.000 0.473 285 E N 2.743 122.949 120.200 0.009 0.000 2.447 285 E HA 0.235 4.586 4.350 0.001 0.000 0.195 285 E C 0.230 176.869 176.600 0.065 0.000 1.028 285 E CA 0.157 56.581 56.400 0.041 0.000 0.876 285 E CB 0.936 30.661 29.700 0.041 0.000 0.885 285 E HN 0.697 nan 8.360 nan 0.000 0.500 286 A N 1.665 124.470 122.820 -0.026 0.000 2.564 286 A HA 0.523 4.843 4.320 0.001 0.000 0.291 286 A C -2.761 174.645 177.584 -0.296 0.000 1.102 286 A CA -1.188 50.736 52.037 -0.189 0.000 0.660 286 A CB 0.959 19.848 19.000 -0.184 0.000 1.283 286 A HN -0.153 nan 8.150 nan 0.000 0.430 287 P HA 0.355 nan 4.420 nan 0.000 0.275 287 P C -0.543 176.615 177.300 -0.236 0.000 1.227 287 P CA -0.009 62.883 63.100 -0.348 0.000 0.781 287 P CB 0.976 32.416 31.700 -0.433 0.000 0.906 288 V N 4.744 124.571 119.914 -0.144 0.000 2.370 288 V HA 0.058 4.178 4.120 0.001 0.000 0.257 288 V C 1.020 177.058 176.094 -0.093 0.000 1.064 288 V CA 0.003 62.243 62.300 -0.099 0.000 0.975 288 V CB -0.596 31.190 31.823 -0.062 0.000 1.067 288 V HN 0.401 nan 8.190 nan 0.000 0.485 289 L N 5.374 126.538 121.223 -0.098 0.000 2.468 289 L HA 0.562 4.903 4.340 0.001 0.000 0.254 289 L C 0.555 177.390 176.870 -0.058 0.000 1.171 289 L CA -0.547 54.244 54.840 -0.081 0.000 0.809 289 L CB 0.722 42.730 42.059 -0.085 0.000 1.155 289 L HN 0.498 nan 8.230 nan 0.000 0.473 290 R N -0.083 120.385 120.500 -0.053 0.000 2.740 290 R HA 0.634 4.974 4.340 0.001 0.000 0.282 290 R C -1.465 174.801 176.300 -0.058 0.000 0.969 290 R CA -0.752 55.321 56.100 -0.046 0.000 0.918 290 R CB 2.416 32.695 30.300 -0.035 0.000 1.175 290 R HN 0.261 nan 8.270 nan 0.000 0.464 291 V N 2.147 122.024 119.914 -0.062 0.000 2.378 291 V HA 0.790 4.910 4.120 0.001 0.000 0.288 291 V C -0.398 175.640 176.094 -0.092 0.000 1.016 291 V CA -0.359 61.892 62.300 -0.080 0.000 0.840 291 V CB 1.229 33.005 31.823 -0.078 0.000 0.994 291 V HN 0.992 nan 8.190 nan 0.000 0.431 292 A N 3.964 126.712 122.820 -0.120 0.000 2.568 292 A HA 1.001 5.322 4.320 0.001 0.000 0.291 292 A C -0.438 176.995 177.584 -0.251 0.000 1.159 292 A CA -0.182 51.768 52.037 -0.146 0.000 0.679 292 A CB 1.266 20.204 19.000 -0.102 0.000 1.285 292 A HN 1.296 nan 8.150 nan 0.000 0.428 293 A N 0.174 122.780 122.820 -0.356 0.000 2.286 293 A HA 0.750 5.070 4.320 0.001 0.000 0.286 293 A C -2.618 174.579 177.584 -0.645 0.000 1.097 293 A CA -1.492 50.097 52.037 -0.747 0.000 0.821 293 A CB -0.477 17.790 19.000 -1.221 0.000 1.076 293 A HN 0.467 nan 8.150 nan 0.000 0.490 294 P HA 0.078 nan 4.420 nan 0.000 0.269 294 P C -0.632 176.595 177.300 -0.123 0.000 1.209 294 P CA -0.001 62.880 63.100 -0.365 0.000 0.776 294 P CB 0.381 31.901 31.700 -0.298 0.000 0.876 295 D N 0.893 121.288 120.400 -0.009 0.000 2.948 295 D HA 0.007 4.648 4.640 0.001 0.000 0.241 295 D C 0.735 177.128 176.300 0.155 0.000 1.198 295 D CA 0.672 54.716 54.000 0.074 0.000 0.926 295 D CB -0.693 40.133 40.800 0.044 0.000 1.151 295 D HN 0.357 nan 8.370 nan 0.000 0.441 296 T N -4.039 110.687 114.554 0.287 0.000 2.940 296 T HA 0.486 4.837 4.350 0.001 0.000 0.288 296 T C 0.413 175.283 174.700 0.283 0.000 1.045 296 T CA -0.843 61.421 62.100 0.273 0.000 1.018 296 T CB 1.556 70.608 68.868 0.307 0.000 1.151 296 T HN -0.197 nan 8.240 nan 0.000 0.529 297 V N 1.638 121.623 119.914 0.119 0.000 2.999 297 V HA 0.104 4.224 4.120 0.001 0.000 0.307 297 V C 0.385 176.396 176.094 -0.139 0.000 1.084 297 V CA -0.528 61.798 62.300 0.043 0.000 1.155 297 V CB -0.428 31.378 31.823 -0.027 0.000 0.975 297 V HN 0.852 nan 8.190 nan 0.000 0.490 298 Y N 6.423 126.573 120.300 -0.249 0.000 2.895 298 Y HA 0.052 4.602 4.550 0.001 0.000 0.334 298 Y C -1.429 174.019 175.900 -0.754 0.000 1.261 298 Y CA -1.152 56.601 58.100 -0.578 0.000 1.560 298 Y CB 0.228 38.510 38.460 -0.296 0.000 1.253 298 Y HN 0.488 nan 8.280 nan 0.000 0.582 299 P HA 0.033 nan 4.420 nan 0.000 0.272 299 P C -0.861 176.170 177.300 -0.449 0.000 1.230 299 P CA -0.029 62.529 63.100 -0.903 0.000 0.788 299 P CB 0.573 31.603 31.700 -1.116 0.000 0.949 300 F N 0.333 120.147 119.950 -0.227 0.000 2.553 300 F HA 0.112 4.639 4.527 0.001 0.000 0.356 300 F C 2.195 177.908 175.800 -0.145 0.000 1.142 300 F CA 0.268 58.191 58.000 -0.128 0.000 1.322 300 F CB -0.370 38.561 39.000 -0.114 0.000 1.126 300 F HN 0.419 nan 8.300 nan 0.000 0.599 301 A N 1.942 124.779 122.820 0.029 0.000 1.909 301 A HA -0.329 3.992 4.320 0.001 0.000 0.221 301 A C 1.954 179.344 177.584 -0.323 0.000 1.223 301 A CA 2.231 54.183 52.037 -0.140 0.000 0.658 301 A CB -1.034 17.851 19.000 -0.192 0.000 0.831 301 A HN 0.874 nan 8.150 nan 0.000 0.462 302 Q N -1.428 118.232 119.800 -0.233 0.000 2.541 302 Q HA 0.183 4.524 4.340 0.001 0.000 0.215 302 Q C 1.290 177.250 176.000 -0.066 0.000 0.977 302 Q CA 0.547 56.235 55.803 -0.192 0.000 0.934 302 Q CB -0.192 28.479 28.738 -0.112 0.000 0.988 302 Q HN 0.688 nan 8.270 nan 0.000 0.521 303 A N -0.943 121.854 122.820 -0.038 0.000 2.508 303 A HA 0.116 4.437 4.320 0.001 0.000 0.257 303 A C 1.103 178.701 177.584 0.023 0.000 1.226 303 A CA -0.320 51.720 52.037 0.004 0.000 0.947 303 A CB 0.310 19.315 19.000 0.008 0.000 1.079 303 A HN 0.293 nan 8.150 nan 0.000 0.531 304 E N 0.711 120.924 120.200 0.021 0.000 2.085 304 E HA -0.202 4.148 4.350 0.001 0.000 0.194 304 E C 2.305 179.002 176.600 0.162 0.000 0.994 304 E CA 1.695 58.146 56.400 0.086 0.000 0.801 304 E CB -0.070 29.733 29.700 0.171 0.000 0.743 304 E HN 0.772 nan 8.360 nan 0.000 0.453 305 S N 0.592 116.384 115.700 0.153 0.000 2.383 305 S HA -0.156 4.314 4.470 0.001 0.000 0.229 305 S C 2.206 176.877 174.600 0.118 0.000 1.030 305 S CA 1.499 59.781 58.200 0.137 0.000 1.002 305 S CB -0.614 62.660 63.200 0.123 0.000 0.829 305 S HN 0.240 nan 8.310 nan 0.000 0.467 306 V N -3.850 116.138 119.914 0.123 0.000 3.406 306 V HA 0.323 4.444 4.120 0.001 0.000 0.263 306 V C 1.773 177.957 176.094 0.150 0.000 1.172 306 V CA 0.260 62.624 62.300 0.107 0.000 1.140 306 V CB -1.053 30.824 31.823 0.089 0.000 0.784 306 V HN 0.609 nan 8.190 nan 0.000 0.467 307 W N 0.777 122.054 121.300 -0.038 0.000 2.726 307 W HA 0.426 5.087 4.660 0.001 0.000 0.285 307 W C 0.882 177.361 176.519 -0.066 0.000 1.110 307 W CA 0.014 57.318 57.345 -0.068 0.000 1.579 307 W CB 0.144 29.531 29.460 -0.121 0.000 1.118 307 W HN 0.063 nan 8.180 nan 0.000 0.556 308 L N 3.212 124.609 121.223 0.291 0.000 2.525 308 L HA 0.055 4.395 4.340 0.001 0.000 0.278 308 L C -1.871 174.999 176.870 0.001 0.000 1.218 308 L CA -1.459 53.465 54.840 0.139 0.000 0.878 308 L CB -0.351 41.836 42.059 0.214 0.000 1.127 308 L HN -0.179 nan 8.230 nan 0.000 0.492 309 P HA 0.082 nan 4.420 nan 0.000 0.271 309 P C -1.288 175.999 177.300 -0.021 0.000 1.216 309 P CA -0.243 62.809 63.100 -0.080 0.000 0.771 309 P CB 0.589 32.227 31.700 -0.105 0.000 0.864 310 N N 1.295 119.977 118.700 -0.030 0.000 2.890 310 N HA 0.298 5.039 4.740 0.001 0.000 0.317 310 N C 0.591 176.105 175.510 0.006 0.000 1.355 310 N CA -0.961 52.112 53.050 0.038 0.000 0.803 310 N CB -0.084 38.443 38.487 0.067 0.000 1.465 310 N HN 0.249 nan 8.380 nan 0.000 0.591 311 F N -0.681 119.227 119.950 -0.070 0.000 2.202 311 F HA 0.124 4.651 4.527 0.001 0.000 0.301 311 F C 1.358 177.117 175.800 -0.068 0.000 1.082 311 F CA 0.999 58.947 58.000 -0.087 0.000 1.313 311 F CB -0.588 38.343 39.000 -0.115 0.000 1.024 311 F HN 0.343 nan 8.300 nan 0.000 0.495 312 K N 0.499 120.291 120.400 -1.013 0.000 2.097 312 K HA -0.128 4.192 4.320 0.001 0.000 0.205 312 K C 1.599 178.000 176.600 -0.332 0.000 1.050 312 K CA 1.486 57.331 56.287 -0.736 0.000 0.938 312 K CB -0.444 31.615 32.500 -0.736 0.000 0.718 312 K HN 0.295 nan 8.250 nan 0.000 0.442 313 D N 0.738 120.987 120.400 -0.251 0.000 2.178 313 D HA -0.112 4.529 4.640 0.001 0.000 0.201 313 D C 1.897 178.124 176.300 -0.121 0.000 0.980 313 D CA 0.890 54.796 54.000 -0.157 0.000 0.842 313 D CB -0.131 40.590 40.800 -0.132 0.000 0.948 313 D HN -0.021 nan 8.370 nan 0.000 0.472 314 V N 0.934 120.781 119.914 -0.111 0.000 2.667 314 V HA -0.120 4.000 4.120 0.001 0.000 0.252 314 V C 2.426 178.484 176.094 -0.060 0.000 1.065 314 V CA 0.709 62.967 62.300 -0.069 0.000 1.083 314 V CB -0.189 31.612 31.823 -0.037 0.000 0.692 314 V HN 0.146 nan 8.190 nan 0.000 0.468 315 I N 0.121 120.643 120.570 -0.080 0.000 2.193 315 I HA -0.211 3.960 4.170 0.001 0.000 0.240 315 I C 2.627 178.709 176.117 -0.059 0.000 1.084 315 I CA 1.736 63.000 61.300 -0.059 0.000 1.365 315 I CB -0.311 37.645 38.000 -0.073 0.000 1.064 315 I HN 0.349 nan 8.210 nan 0.000 0.410 316 E N 0.615 120.767 120.200 -0.081 0.000 2.086 316 E HA -0.272 4.079 4.350 0.001 0.000 0.200 316 E C 1.950 178.521 176.600 -0.047 0.000 1.012 316 E CA 2.181 58.542 56.400 -0.065 0.000 0.812 316 E CB 0.021 29.674 29.700 -0.079 0.000 0.743 316 E HN 0.400 nan 8.360 nan 0.000 0.453 317 T N 0.072 114.594 114.554 -0.054 0.000 2.995 317 T HA 0.028 4.378 4.350 0.001 0.000 0.269 317 T C 1.640 176.318 174.700 -0.036 0.000 1.091 317 T CA 0.812 62.885 62.100 -0.045 0.000 1.128 317 T CB -0.030 68.805 68.868 -0.055 0.000 0.891 317 T HN 0.323 nan 8.240 nan 0.000 0.492 318 A N 1.767 124.567 122.820 -0.034 0.000 1.930 318 A HA 0.015 4.335 4.320 0.001 0.000 0.215 318 A C 2.258 179.834 177.584 -0.013 0.000 1.176 318 A CA 1.048 53.070 52.037 -0.025 0.000 0.632 318 A CB -0.247 18.740 19.000 -0.022 0.000 0.819 318 A HN 0.371 nan 8.150 nan 0.000 0.445 319 K N -0.238 120.155 120.400 -0.013 0.000 2.057 319 K HA -0.126 4.194 4.320 0.001 0.000 0.206 319 K C 2.147 178.755 176.600 0.013 0.000 1.050 319 K CA 1.507 57.793 56.287 -0.002 0.000 0.935 319 K CB -0.133 32.362 32.500 -0.008 0.000 0.715 319 K HN 0.455 nan 8.250 nan 0.000 0.439 320 K N 1.012 121.418 120.400 0.010 0.000 2.103 320 K HA -0.135 4.186 4.320 0.001 0.000 0.207 320 K C 1.765 178.402 176.600 0.061 0.000 1.048 320 K CA 1.101 57.409 56.287 0.035 0.000 0.930 320 K CB 0.138 32.649 32.500 0.018 0.000 0.716 320 K HN -0.071 nan 8.250 nan 0.000 0.444 321 V N 0.903 120.828 119.914 0.018 0.000 2.719 321 V HA -0.170 3.950 4.120 0.001 0.000 0.252 321 V C 2.224 178.345 176.094 0.047 0.000 1.065 321 V CA 1.015 63.315 62.300 0.000 0.000 1.086 321 V CB -0.202 31.592 31.823 -0.047 0.000 0.700 321 V HN 0.368 nan 8.190 nan 0.000 0.467 322 M N 0.396 120.020 119.600 0.040 0.000 2.200 322 M HA 0.005 4.486 4.480 0.001 0.000 0.265 322 M C 1.254 177.595 176.300 0.069 0.000 1.066 322 M CA 1.280 56.606 55.300 0.044 0.000 1.127 322 M CB -1.035 31.578 32.600 0.023 0.000 1.379 322 M HN 0.380 nan 8.290 nan 0.000 0.420 323 N N -0.230 118.517 118.700 0.079 0.000 2.322 323 N HA 0.075 4.816 4.740 0.001 0.000 0.216 323 N C 0.062 175.639 175.510 0.111 0.000 1.144 323 N CA -0.033 53.061 53.050 0.072 0.000 0.830 323 N CB -0.042 38.470 38.487 0.041 0.000 1.034 323 N HN 0.132 nan 8.380 nan 0.000 0.484 324 F N 0.000 119.944 119.950 -0.011 0.000 2.286 324 F HA 0.000 4.528 4.527 0.001 0.000 0.279 324 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 324 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574