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 2o0y_1_D DATA FIRST_RESID 8 DATA SEQUENCE SAEKPAVADA GVRSVTRVID LLELFDAAHP TRSLKELVEG TKLPKTTVVR DATA SEQUENCE LVATXCARSV LTSRADGSYS LGPEXLRWVR LAGRTWAPPE EVVDIXRQLS DATA SEQUENCE ADTGETVNLY IRQGLSRVVV AQCESTATVR SVIPLGVPYP LWAGAAGKIL DATA SEQUENCE LLAAPELIDD VAADSPHGPE FADQLREKVE DGRERGYQLV HGERELGSSG DATA SEQUENCE LSFPLVDSHG TVVAALTLGG PTGRFTEDRT PHYIECTRAA AEEISAIGLP DATA SEQUENCE GLD 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.002 0.000 1.107 8 S CB 0.000 63.201 63.200 0.002 0.000 0.593 9 A N 1.233 124.054 122.820 0.002 0.000 2.513 9 A HA 0.645 4.965 4.320 0.000 0.000 0.285 9 A C -0.809 176.776 177.584 0.001 0.000 1.047 9 A CA -0.223 51.815 52.037 0.001 0.000 0.864 9 A CB 1.152 20.153 19.000 0.001 0.000 1.373 9 A HN 0.368 nan 8.150 nan 0.000 0.403 10 E N 1.659 121.859 120.200 0.001 0.000 2.360 10 E HA 0.497 4.847 4.350 0.000 0.000 0.269 10 E C 0.301 176.901 176.600 0.001 0.000 1.022 10 E CA 0.093 56.493 56.400 0.001 0.000 0.887 10 E CB 0.607 30.308 29.700 0.001 0.000 0.990 10 E HN 0.757 nan 8.360 nan 0.000 0.426 11 K N 4.460 124.861 120.400 0.001 0.000 2.159 11 K HA 0.398 4.718 4.320 0.000 0.000 0.266 11 K C -2.446 174.154 176.600 0.000 0.000 0.975 11 K CA -1.443 54.844 56.287 0.001 0.000 0.865 11 K CB 0.285 32.786 32.500 0.001 0.000 1.087 11 K HN 0.461 nan 8.250 nan 0.000 0.446 12 P HA 0.271 nan 4.420 nan 0.000 0.269 12 P C -0.173 177.127 177.300 -0.000 0.000 1.211 12 P CA -0.205 62.895 63.100 -0.000 0.000 0.781 12 P CB 0.587 32.286 31.700 -0.000 0.000 0.877 13 A N 1.123 123.942 122.820 -0.000 0.000 2.445 13 A HA 0.390 4.710 4.320 0.000 0.000 0.242 13 A C 1.079 178.663 177.584 -0.001 0.000 1.075 13 A CA 0.002 52.039 52.037 -0.001 0.000 0.777 13 A CB -0.531 18.468 19.000 -0.001 0.000 1.013 13 A HN 0.589 nan 8.150 nan 0.000 0.493 14 V N 1.531 121.445 119.914 -0.001 0.000 3.394 14 V HA 0.374 4.494 4.120 0.000 0.000 0.340 14 V C 1.510 177.603 176.094 -0.002 0.000 1.174 14 V CA 1.488 63.788 62.300 -0.001 0.000 1.368 14 V CB -2.542 29.280 31.823 -0.001 0.000 1.111 14 V HN 2.344 nan 8.190 nan 0.000 0.420 15 A N 0.281 123.100 122.820 -0.001 0.000 5.330 15 A HA -0.280 4.040 4.320 0.000 0.000 0.357 15 A C 1.275 178.858 177.584 -0.001 0.000 1.623 15 A CA 3.456 55.492 52.037 -0.001 0.000 0.744 15 A CB -1.609 17.390 19.000 -0.002 0.000 1.497 15 A HN 1.964 nan 8.150 nan 0.000 0.422 16 D N -1.773 118.626 120.400 -0.002 0.000 2.424 16 D HA 0.848 5.489 4.640 0.000 0.000 0.239 16 D C 0.747 177.046 176.300 -0.002 0.000 1.246 16 D CA 0.743 54.742 54.000 -0.002 0.000 1.129 16 D CB -0.298 40.501 40.800 -0.002 0.000 1.199 16 D HN 2.088 nan 8.370 nan 0.000 0.584 17 A N -1.747 121.072 122.820 -0.002 0.000 2.250 17 A HA 0.595 4.915 4.320 0.000 0.000 0.283 17 A C 1.298 178.881 177.584 -0.002 0.000 1.206 17 A CA 0.529 52.565 52.037 -0.002 0.000 0.840 17 A CB 0.220 19.219 19.000 -0.002 0.000 1.220 17 A HN 1.236 nan 8.150 nan 0.000 0.505 18 G N -1.934 106.865 108.800 -0.002 0.000 3.959 18 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 18 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 18 G C 0.730 175.627 174.900 -0.004 0.000 1.211 18 G CA 0.731 45.829 45.100 -0.003 0.000 1.001 18 G HN 1.197 nan 8.290 nan 0.000 0.561 19 V N 0.888 120.800 119.914 -0.004 0.000 2.392 19 V HA -0.134 3.986 4.120 0.000 0.000 0.249 19 V C 2.517 178.608 176.094 -0.005 0.000 1.059 19 V CA 2.605 64.902 62.300 -0.005 0.000 1.051 19 V CB -0.437 31.383 31.823 -0.005 0.000 0.658 19 V HN 0.462 nan 8.190 nan 0.000 0.455 20 R N -0.416 120.081 120.500 -0.005 0.000 2.081 20 R HA -0.158 4.182 4.340 0.000 0.000 0.235 20 R C 2.623 178.920 176.300 -0.005 0.000 1.131 20 R CA 1.774 57.871 56.100 -0.005 0.000 0.960 20 R CB -0.288 30.009 30.300 -0.004 0.000 0.856 20 R HN 0.583 nan 8.270 nan 0.000 0.436 21 S N -0.408 115.289 115.700 -0.005 0.000 2.355 21 S HA -0.079 4.391 4.470 0.000 0.000 0.222 21 S C 1.898 176.495 174.600 -0.005 0.000 1.031 21 S CA 1.311 59.508 58.200 -0.005 0.000 0.993 21 S CB -0.124 63.073 63.200 -0.004 0.000 0.859 21 S HN 0.254 nan 8.310 nan 0.000 0.453 22 V N 1.419 121.330 119.914 -0.006 0.000 2.287 22 V HA -0.165 3.955 4.120 0.000 0.000 0.248 22 V C 2.618 178.707 176.094 -0.008 0.000 1.053 22 V CA 2.325 64.620 62.300 -0.007 0.000 1.027 22 V CB -1.454 30.364 31.823 -0.008 0.000 0.646 22 V HN 0.528 nan 8.190 nan 0.000 0.447 23 T N -0.254 114.295 114.554 -0.007 0.000 2.665 23 T HA -0.257 4.093 4.350 0.000 0.000 0.268 23 T C 2.069 176.766 174.700 -0.006 0.000 1.035 23 T CA 1.898 63.994 62.100 -0.007 0.000 1.151 23 T CB -0.270 68.594 68.868 -0.007 0.000 0.862 23 T HN 0.446 nan 8.240 nan 0.000 0.438 24 R N 0.229 120.726 120.500 -0.006 0.000 2.075 24 R HA -0.017 4.323 4.340 0.000 0.000 0.232 24 R C 2.535 178.834 176.300 -0.002 0.000 1.126 24 R CA 0.887 56.984 56.100 -0.005 0.000 0.963 24 R CB -0.688 29.608 30.300 -0.007 0.000 0.858 24 R HN 0.231 nan 8.270 nan 0.000 0.435 25 V N 1.451 121.363 119.914 -0.003 0.000 2.287 25 V HA -0.270 3.850 4.120 0.000 0.000 0.248 25 V C 2.211 178.309 176.094 0.006 0.000 1.053 25 V CA 1.867 64.167 62.300 -0.001 0.000 1.027 25 V CB -0.409 31.410 31.823 -0.006 0.000 0.646 25 V HN 0.297 nan 8.190 nan 0.000 0.447 26 I N -0.100 120.471 120.570 0.001 0.000 2.315 26 I HA -0.189 3.981 4.170 0.000 0.000 0.248 26 I C 2.232 178.358 176.117 0.016 0.000 1.117 26 I CA 1.370 62.672 61.300 0.004 0.000 1.404 26 I CB -0.514 37.482 38.000 -0.006 0.000 1.071 26 I HN 0.301 nan 8.210 nan 0.000 0.419 27 D N 0.995 121.400 120.400 0.009 0.000 2.144 27 D HA -0.129 4.511 4.640 0.000 0.000 0.199 27 D C 2.340 178.650 176.300 0.017 0.000 0.984 27 D CA 1.168 55.172 54.000 0.006 0.000 0.834 27 D CB -0.169 40.628 40.800 -0.005 0.000 0.955 27 D HN 0.271 nan 8.370 nan 0.000 0.465 28 L N 0.050 121.292 121.223 0.031 0.000 2.005 28 L HA -0.126 4.214 4.340 0.000 0.000 0.207 28 L C 2.498 179.471 176.870 0.173 0.000 1.072 28 L CA 0.704 55.583 54.840 0.065 0.000 0.744 28 L CB -0.283 41.811 42.059 0.058 0.000 0.895 28 L HN 0.039 nan 8.230 nan 0.000 0.433 29 L N -0.580 120.741 121.223 0.163 0.000 2.131 29 L HA -0.211 4.129 4.340 0.000 0.000 0.210 29 L C 2.417 179.428 176.870 0.236 0.000 1.092 29 L CA 1.075 56.053 54.840 0.230 0.000 0.759 29 L CB -0.501 41.602 42.059 0.073 0.000 0.903 29 L HN 0.297 nan 8.230 nan 0.000 0.435 30 E N 0.085 120.355 120.200 0.116 0.000 2.401 30 E HA -0.174 4.176 4.350 0.000 0.000 0.199 30 E C 2.084 178.714 176.600 0.051 0.000 1.023 30 E CA 0.774 57.220 56.400 0.076 0.000 0.859 30 E CB -0.056 29.663 29.700 0.032 0.000 0.780 30 E HN 0.576 nan 8.360 nan 0.000 0.523 31 L N -0.125 121.111 121.223 0.022 0.000 2.492 31 L HA 0.032 4.372 4.340 0.000 0.000 0.223 31 L C 0.350 177.071 176.870 -0.249 0.000 1.132 31 L CA 0.071 54.811 54.840 -0.167 0.000 0.850 31 L CB 0.070 41.959 42.059 -0.282 0.000 0.966 31 L HN -0.031 nan 8.230 nan 0.000 0.454 32 F N 1.041 121.002 119.950 0.019 0.000 2.404 32 F HA 0.274 4.801 4.527 0.000 0.000 0.358 32 F C 0.256 176.095 175.800 0.065 0.000 1.120 32 F CA -0.931 57.102 58.000 0.055 0.000 1.144 32 F CB 0.675 39.704 39.000 0.049 0.000 1.133 32 F HN 0.038 nan 8.300 nan 0.000 0.495 33 D N 1.226 121.757 120.400 0.218 0.000 2.759 33 D HA 0.457 5.097 4.640 0.000 0.000 0.321 33 D C 0.449 176.819 176.300 0.117 0.000 1.267 33 D CA -0.571 53.524 54.000 0.157 0.000 0.933 33 D CB 0.650 41.530 40.800 0.134 0.000 1.431 33 D HN 0.343 nan 8.370 nan 0.000 0.504 34 A N -0.067 122.789 122.820 0.060 0.000 1.940 34 A HA 0.149 4.469 4.320 0.000 0.000 0.219 34 A C 2.089 179.652 177.584 -0.036 0.000 1.176 34 A CA 2.635 54.682 52.037 0.017 0.000 0.631 34 A CB -1.329 17.669 19.000 -0.005 0.000 0.814 34 A HN 0.788 nan 8.150 nan 0.000 0.446 35 A N -1.304 121.464 122.820 -0.088 0.000 2.066 35 A HA 0.041 4.361 4.320 0.000 0.000 0.218 35 A C 0.685 177.954 177.584 -0.526 0.000 1.157 35 A CA 1.189 53.045 52.037 -0.303 0.000 0.670 35 A CB -0.401 18.380 19.000 -0.364 0.000 0.804 35 A HN 0.658 nan 8.150 nan 0.000 0.453 36 H N -1.790 117.275 119.070 -0.009 0.000 2.488 36 H HA 0.298 4.854 4.556 0.000 0.000 0.237 36 H C -2.336 173.009 175.328 0.027 0.000 1.395 36 H CA -1.501 54.532 56.048 -0.023 0.000 1.491 36 H CB 0.734 30.445 29.762 -0.085 0.000 1.567 36 H HN 0.167 nan 8.280 nan 0.000 0.508 37 P HA -0.105 nan 4.420 nan 0.000 0.221 37 P C 0.456 177.931 177.300 0.293 0.000 1.150 37 P CA 1.123 64.338 63.100 0.192 0.000 0.800 37 P CB 0.465 32.233 31.700 0.113 0.000 0.787 38 T N -3.145 111.534 114.554 0.210 0.000 2.906 38 T HA 0.690 5.040 4.350 0.000 0.000 0.295 38 T C -0.500 174.253 174.700 0.088 0.000 1.075 38 T CA -0.968 61.283 62.100 0.252 0.000 1.005 38 T CB 2.307 71.281 68.868 0.176 0.000 1.136 38 T HN -0.273 nan 8.240 nan 0.000 0.498 39 R N 1.093 121.649 120.500 0.094 0.000 2.651 39 R HA 0.596 4.936 4.340 0.000 0.000 0.278 39 R C -0.213 176.170 176.300 0.138 0.000 1.010 39 R CA -0.637 55.432 56.100 -0.052 0.000 0.896 39 R CB 2.208 32.249 30.300 -0.431 0.000 1.211 39 R HN 1.038 nan 8.270 nan 0.000 0.456 40 S N 0.845 116.599 115.700 0.089 0.000 2.655 40 S HA 0.155 4.625 4.470 0.000 0.000 0.265 40 S C 1.222 175.935 174.600 0.189 0.000 1.240 40 S CA -0.700 57.587 58.200 0.146 0.000 0.986 40 S CB 0.806 64.048 63.200 0.069 0.000 0.985 40 S HN 0.549 nan 8.310 nan 0.000 0.562 41 L N 0.866 122.234 121.223 0.242 0.000 2.083 41 L HA 0.019 4.359 4.340 0.000 0.000 0.209 41 L C 2.438 179.349 176.870 0.068 0.000 1.083 41 L CA 1.882 56.828 54.840 0.177 0.000 0.752 41 L CB -0.954 41.224 42.059 0.198 0.000 0.899 41 L HN 0.934 nan 8.230 nan 0.000 0.433 42 K N -0.576 119.856 120.400 0.053 0.000 2.057 42 K HA -0.187 4.133 4.320 0.000 0.000 0.206 42 K C 1.977 178.574 176.600 -0.005 0.000 1.050 42 K CA 1.671 57.970 56.287 0.020 0.000 0.935 42 K CB -0.068 32.443 32.500 0.017 0.000 0.715 42 K HN 0.467 nan 8.250 nan 0.000 0.439 43 E N 0.481 120.672 120.200 -0.015 0.000 2.106 43 E HA -0.158 4.193 4.350 0.000 0.000 0.192 43 E C 2.034 178.582 176.600 -0.087 0.000 0.984 43 E CA 0.930 57.293 56.400 -0.060 0.000 0.806 43 E CB 0.019 29.668 29.700 -0.086 0.000 0.750 43 E HN 0.299 nan 8.360 nan 0.000 0.458 44 L N 0.332 121.514 121.223 -0.068 0.000 2.056 44 L HA -0.170 4.170 4.340 0.000 0.000 0.207 44 L C 2.458 179.297 176.870 -0.051 0.000 1.078 44 L CA 0.713 55.509 54.840 -0.074 0.000 0.749 44 L CB -0.477 41.549 42.059 -0.054 0.000 0.901 44 L HN 0.056 nan 8.230 nan 0.000 0.433 45 V N -0.029 119.866 119.914 -0.031 0.000 2.261 45 V HA -0.281 3.840 4.120 0.000 0.000 0.246 45 V C 2.367 178.443 176.094 -0.029 0.000 1.047 45 V CA 1.878 64.164 62.300 -0.024 0.000 1.015 45 V CB -0.512 31.305 31.823 -0.010 0.000 0.642 45 V HN 0.439 nan 8.190 nan 0.000 0.446 46 E N 0.148 120.328 120.200 -0.034 0.000 2.160 46 E HA -0.165 4.186 4.350 0.000 0.000 0.195 46 E C 2.219 178.789 176.600 -0.049 0.000 0.991 46 E CA 1.243 57.620 56.400 -0.037 0.000 0.810 46 E CB -0.374 29.303 29.700 -0.037 0.000 0.742 46 E HN 0.660 nan 8.360 nan 0.000 0.466 47 G N 0.213 108.973 108.800 -0.067 0.000 2.603 47 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 47 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 47 G C 1.636 176.500 174.900 -0.060 0.000 1.140 47 G CA 1.063 46.114 45.100 -0.081 0.000 0.800 47 G HN 0.345 nan 8.290 nan 0.000 0.533 48 T N -2.616 111.909 114.554 -0.047 0.000 3.014 48 T HA 0.204 4.554 4.350 0.000 0.000 0.250 48 T C 1.272 175.956 174.700 -0.025 0.000 1.060 48 T CA 0.559 62.639 62.100 -0.033 0.000 1.040 48 T CB 0.029 68.881 68.868 -0.028 0.000 0.971 48 T HN 0.261 nan 8.240 nan 0.000 0.497 49 K N 0.767 121.151 120.400 -0.026 0.000 3.209 49 K HA -0.125 4.195 4.320 0.000 0.000 0.289 49 K C -0.341 176.250 176.600 -0.015 0.000 1.191 49 K CA 0.274 56.549 56.287 -0.019 0.000 0.851 49 K CB -2.159 30.331 32.500 -0.017 0.000 1.242 49 K HN 0.492 nan 8.250 nan 0.000 0.480 50 L N 0.813 122.027 121.223 -0.016 0.000 2.421 50 L HA 0.301 4.641 4.340 0.000 0.000 0.263 50 L C -1.749 175.115 176.870 -0.010 0.000 1.122 50 L CA -2.165 52.668 54.840 -0.012 0.000 0.804 50 L CB 0.207 42.258 42.059 -0.013 0.000 1.150 50 L HN -0.180 nan 8.230 nan 0.000 0.457 51 P HA -0.012 nan 4.420 nan 0.000 0.266 51 P C 0.082 177.380 177.300 -0.004 0.000 1.195 51 P CA -0.117 62.980 63.100 -0.005 0.000 0.768 51 P CB 0.576 32.274 31.700 -0.003 0.000 0.838 52 K N 1.677 122.077 120.400 -0.001 0.000 2.063 52 K HA -0.178 4.142 4.320 0.000 0.000 0.208 52 K C 1.537 178.139 176.600 0.003 0.000 1.048 52 K CA 2.245 58.533 56.287 0.002 0.000 0.928 52 K CB -0.610 31.894 32.500 0.007 0.000 0.713 52 K HN 0.591 nan 8.250 nan 0.000 0.442 53 T N -1.426 113.130 114.554 0.003 0.000 2.759 53 T HA -0.139 4.212 4.350 0.000 0.000 0.269 53 T C 1.906 176.605 174.700 -0.000 0.000 1.042 53 T CA 1.962 64.064 62.100 0.004 0.000 1.140 53 T CB -0.844 68.026 68.868 0.004 0.000 0.864 53 T HN 0.201 nan 8.240 nan 0.000 0.455 54 T N 1.816 116.368 114.554 -0.003 0.000 2.777 54 T HA -0.010 4.340 4.350 0.000 0.000 0.266 54 T C 2.196 176.889 174.700 -0.013 0.000 1.040 54 T CA 1.124 63.220 62.100 -0.007 0.000 1.141 54 T CB -0.578 68.286 68.868 -0.007 0.000 0.868 54 T HN 0.270 nan 8.240 nan 0.000 0.444 55 V N 1.409 121.313 119.914 -0.016 0.000 2.407 55 V HA -0.136 3.984 4.120 0.000 0.000 0.248 55 V C 2.681 178.753 176.094 -0.037 0.000 1.055 55 V CA 1.124 63.407 62.300 -0.028 0.000 1.049 55 V CB -0.785 31.021 31.823 -0.029 0.000 0.662 55 V HN 0.306 nan 8.190 nan 0.000 0.455 56 V N -0.089 119.814 119.914 -0.017 0.000 2.287 56 V HA -0.319 3.801 4.120 0.000 0.000 0.248 56 V C 2.578 178.664 176.094 -0.012 0.000 1.053 56 V CA 2.520 64.815 62.300 -0.008 0.000 1.027 56 V CB -0.751 31.080 31.823 0.014 0.000 0.646 56 V HN 0.453 nan 8.190 nan 0.000 0.447 57 R N -0.487 120.008 120.500 -0.008 0.000 2.083 57 R HA -0.140 4.200 4.340 0.000 0.000 0.237 57 R C 2.273 178.564 176.300 -0.014 0.000 1.137 57 R CA 1.682 57.779 56.100 -0.006 0.000 0.951 57 R CB -0.319 29.978 30.300 -0.004 0.000 0.851 57 R HN 0.453 nan 8.270 nan 0.000 0.434 58 L N -0.512 120.697 121.223 -0.023 0.000 1.994 58 L HA -0.172 4.168 4.340 0.000 0.000 0.208 58 L C 2.379 179.221 176.870 -0.046 0.000 1.071 58 L CA 1.010 55.833 54.840 -0.028 0.000 0.745 58 L CB -0.510 41.532 42.059 -0.027 0.000 0.892 58 L HN 0.068 nan 8.230 nan 0.000 0.431 59 V N 0.263 120.129 119.914 -0.081 0.000 2.392 59 V HA -0.327 3.793 4.120 0.000 0.000 0.249 59 V C 2.766 178.812 176.094 -0.080 0.000 1.059 59 V CA 1.857 64.068 62.300 -0.149 0.000 1.051 59 V CB -0.892 30.753 31.823 -0.298 0.000 0.658 59 V HN 0.498 nan 8.190 nan 0.000 0.455 60 A N -0.894 121.907 122.820 -0.031 0.000 1.902 60 A HA -0.122 4.198 4.320 0.000 0.000 0.217 60 A C 1.700 179.289 177.584 0.009 0.000 1.181 60 A CA 1.854 53.897 52.037 0.009 0.000 0.623 60 A CB -0.679 18.333 19.000 0.019 0.000 0.818 60 A HN 0.519 nan 8.150 nan 0.000 0.443 64 A N 0.588 123.425 122.820 0.029 0.000 2.019 64 A HA -0.098 4.222 4.320 0.000 0.000 0.219 64 A C 1.801 179.395 177.584 0.017 0.000 1.164 64 A CA 1.544 53.594 52.037 0.022 0.000 0.644 64 A CB -0.282 18.729 19.000 0.019 0.000 0.805 64 A HN 0.562 nan 8.150 nan 0.000 0.449 65 R N -0.795 119.716 120.500 0.018 0.000 2.334 65 R HA 0.200 4.540 4.340 0.000 0.000 0.216 65 R C 0.381 176.691 176.300 0.016 0.000 0.905 65 R CA 0.671 56.782 56.100 0.019 0.000 1.064 65 R CB -0.487 29.831 30.300 0.029 0.000 1.046 65 R HN 0.421 nan 8.270 nan 0.000 0.508 66 S N -0.309 115.401 115.700 0.016 0.000 3.476 66 S HA -0.104 4.366 4.470 0.000 0.000 0.309 66 S C 1.198 175.807 174.600 0.013 0.000 1.222 66 S CA 0.751 58.958 58.200 0.012 0.000 0.922 66 S CB -1.514 61.685 63.200 -0.002 0.000 1.023 66 S HN 0.138 nan 8.310 nan 0.000 0.591 67 V N -0.307 119.616 119.914 0.016 0.000 2.488 67 V HA 0.120 4.240 4.120 0.000 0.000 0.246 67 V C 1.030 177.089 176.094 -0.058 0.000 1.046 67 V CA 1.508 63.814 62.300 0.010 0.000 1.053 67 V CB -0.114 31.718 31.823 0.015 0.000 0.679 67 V HN 0.481 nan 8.190 nan 0.000 0.458 68 L N -1.174 120.021 121.223 -0.048 0.000 2.286 68 L HA 0.581 4.921 4.340 0.000 0.000 0.265 68 L C -0.379 176.525 176.870 0.056 0.000 1.012 68 L CA -0.295 54.517 54.840 -0.047 0.000 0.818 68 L CB 2.162 44.196 42.059 -0.041 0.000 1.337 68 L HN -0.070 nan 8.230 nan 0.000 0.438 69 T N -0.096 114.527 114.554 0.114 0.000 2.879 69 T HA 0.185 4.535 4.350 0.000 0.000 0.290 69 T C -0.537 174.255 174.700 0.153 0.000 0.993 69 T CA -0.381 61.788 62.100 0.114 0.000 0.975 69 T CB 1.741 70.639 68.868 0.050 0.000 0.981 69 T HN 0.470 nan 8.240 nan 0.000 0.439 70 S N 2.977 118.731 115.700 0.091 0.000 2.481 70 S HA 0.340 4.811 4.470 0.000 0.000 0.276 70 S C 0.276 174.783 174.600 -0.156 0.000 1.247 70 S CA -0.547 57.545 58.200 -0.179 0.000 1.053 70 S CB 0.015 63.150 63.200 -0.107 0.000 0.925 70 S HN 0.457 nan 8.310 nan 0.000 0.491 71 R N 2.599 122.974 120.500 -0.209 0.000 2.596 71 R HA 0.547 4.887 4.340 0.000 0.000 0.267 71 R C 1.457 177.692 176.300 -0.109 0.000 1.026 71 R CA -0.272 55.763 56.100 -0.109 0.000 1.087 71 R CB 0.439 30.700 30.300 -0.065 0.000 1.132 71 R HN 0.664 nan 8.270 nan 0.000 0.531 72 A N 1.272 124.055 122.820 -0.062 0.000 1.940 72 A HA -0.200 4.120 4.320 0.000 0.000 0.219 72 A C 1.218 178.772 177.584 -0.051 0.000 1.176 72 A CA 2.010 54.018 52.037 -0.049 0.000 0.631 72 A CB -0.646 18.337 19.000 -0.030 0.000 0.814 72 A HN 0.872 nan 8.150 nan 0.000 0.446 73 D N -1.675 118.697 120.400 -0.047 0.000 2.348 73 D HA 0.269 4.909 4.640 0.000 0.000 0.248 73 D C 1.158 177.426 176.300 -0.053 0.000 1.142 73 D CA 0.982 54.959 54.000 -0.037 0.000 0.904 73 D CB -0.823 39.965 40.800 -0.020 0.000 0.901 73 D HN 0.762 nan 8.370 nan 0.000 0.523 74 G N -0.236 108.510 108.800 -0.090 0.000 2.304 74 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 74 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 74 G C 0.560 175.329 174.900 -0.219 0.000 1.014 74 G CA 0.631 45.656 45.100 -0.124 0.000 0.619 74 G HN 0.906 nan 8.290 nan 0.000 0.525 75 S N -0.418 115.183 115.700 -0.165 0.000 2.681 75 S HA 0.755 5.225 4.470 0.000 0.000 0.270 75 S C -0.259 174.193 174.600 -0.246 0.000 1.209 75 S CA -0.561 57.576 58.200 -0.106 0.000 0.988 75 S CB 1.354 64.567 63.200 0.021 0.000 1.006 75 S HN 0.513 nan 8.310 nan 0.000 0.558 76 Y N 0.470 120.862 120.300 0.152 0.000 2.409 76 Y HA 0.581 5.131 4.550 0.000 0.000 0.339 76 Y C 0.832 176.898 175.900 0.277 0.000 1.033 76 Y CA -0.525 57.690 58.100 0.192 0.000 1.094 76 Y CB 2.048 40.656 38.460 0.247 0.000 1.210 76 Y HN 0.972 nan 8.280 nan 0.000 0.456 77 S N 2.176 118.042 115.700 0.277 0.000 2.704 77 S HA 0.670 5.140 4.470 0.000 0.000 0.305 77 S C -0.703 173.847 174.600 -0.084 0.000 1.107 77 S CA -0.999 57.312 58.200 0.184 0.000 0.993 77 S CB 0.790 64.058 63.200 0.113 0.000 1.110 77 S HN 0.615 nan 8.310 nan 0.000 0.534 78 L N 1.456 122.545 121.223 -0.222 0.000 2.506 78 L HA 0.351 4.691 4.340 0.000 0.000 0.281 78 L C 1.226 178.043 176.870 -0.089 0.000 1.228 78 L CA 0.071 54.752 54.840 -0.265 0.000 0.850 78 L CB -0.198 41.760 42.059 -0.167 0.000 1.110 78 L HN 1.001 nan 8.230 nan 0.000 0.496 79 G N 1.477 110.239 108.800 -0.064 0.000 2.552 79 G HA2 0.450 4.410 3.960 0.000 0.000 0.318 79 G HA3 0.450 4.410 3.960 0.000 0.000 0.318 79 G C -1.986 172.914 174.900 0.001 0.000 1.240 79 G CA -0.857 44.235 45.100 -0.014 0.000 1.002 79 G HN 0.470 nan 8.290 nan 0.000 0.493 80 P HA -0.012 nan 4.420 nan 0.000 0.222 80 P C 0.700 177.982 177.300 -0.031 0.000 1.147 80 P CA 0.520 63.612 63.100 -0.013 0.000 0.790 80 P CB 0.178 31.867 31.700 -0.019 0.000 0.780 84 R N 0.245 120.565 120.500 -0.301 0.000 2.323 84 R HA -0.019 4.321 4.340 0.000 0.000 0.198 84 R C 0.604 176.568 176.300 -0.559 0.000 0.988 84 R CA 0.447 56.255 56.100 -0.487 0.000 1.041 84 R CB -0.066 29.807 30.300 -0.712 0.000 0.926 84 R HN 0.432 nan 8.270 nan 0.000 0.476 85 W N 0.222 121.526 121.300 0.007 0.000 3.008 85 W HA 0.230 4.890 4.660 0.000 0.000 0.355 85 W C 1.268 177.798 176.519 0.018 0.000 1.095 85 W CA -0.790 56.563 57.345 0.014 0.000 1.738 85 W CB 0.405 29.874 29.460 0.015 0.000 1.091 85 W HN -0.079 nan 8.180 nan 0.000 0.574 86 V N 0.847 120.851 119.914 0.149 0.000 2.343 86 V HA -0.289 3.831 4.120 0.000 0.000 0.247 86 V C 2.579 178.726 176.094 0.089 0.000 1.051 86 V CA 2.081 64.446 62.300 0.109 0.000 1.036 86 V CB -0.534 31.326 31.823 0.061 0.000 0.654 86 V HN 0.081 nan 8.190 nan 0.000 0.451 87 R N -0.317 120.218 120.500 0.059 0.000 2.082 87 R HA -0.202 4.138 4.340 0.000 0.000 0.234 87 R C 2.341 178.691 176.300 0.082 0.000 1.136 87 R CA 2.188 58.319 56.100 0.051 0.000 0.935 87 R CB -0.565 29.747 30.300 0.021 0.000 0.842 87 R HN 0.409 nan 8.270 nan 0.000 0.430 88 L N 0.844 122.133 121.223 0.110 0.000 2.021 88 L HA -0.173 4.167 4.340 0.000 0.000 0.215 88 L C 2.238 179.195 176.870 0.146 0.000 1.074 88 L CA 2.391 57.315 54.840 0.140 0.000 0.760 88 L CB -0.790 41.395 42.059 0.209 0.000 0.889 88 L HN 0.325 nan 8.230 nan 0.000 0.433 89 A N -0.812 122.109 122.820 0.167 0.000 1.972 89 A HA -0.022 4.298 4.320 0.000 0.000 0.219 89 A C 2.295 179.964 177.584 0.143 0.000 1.169 89 A CA 1.416 53.548 52.037 0.157 0.000 0.635 89 A CB -1.413 17.677 19.000 0.151 0.000 0.810 89 A HN 0.568 nan 8.150 nan 0.000 0.446 90 G N -1.142 107.726 108.800 0.114 0.000 2.430 90 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 90 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 90 G C 1.723 176.687 174.900 0.107 0.000 1.146 90 G CA 0.460 45.618 45.100 0.097 0.000 0.793 90 G HN 0.481 nan 8.290 nan 0.000 0.537 91 R N -0.214 120.346 120.500 0.100 0.000 2.200 91 R HA 0.028 4.368 4.340 0.000 0.000 0.208 91 R C 1.807 178.163 176.300 0.093 0.000 1.033 91 R CA 1.493 57.643 56.100 0.084 0.000 1.000 91 R CB 0.166 30.506 30.300 0.067 0.000 0.906 91 R HN 0.474 nan 8.270 nan 0.000 0.462 92 T N -4.452 110.172 114.554 0.118 0.000 3.275 92 T HA 0.053 4.403 4.350 0.000 0.000 0.298 92 T C -0.377 174.393 174.700 0.117 0.000 0.988 92 T CA -0.670 61.486 62.100 0.093 0.000 0.936 92 T CB -0.177 68.729 68.868 0.063 0.000 1.159 92 T HN 0.196 nan 8.240 nan 0.000 0.519 93 W N 2.513 123.822 121.300 0.015 0.000 2.181 93 W HA 0.577 5.237 4.660 0.000 0.000 0.335 93 W C -0.311 176.209 176.519 0.002 0.000 1.310 93 W CA 0.328 57.678 57.345 0.009 0.000 1.226 93 W CB 0.379 29.847 29.460 0.014 0.000 1.155 93 W HN 0.436 nan 8.180 nan 0.000 0.565 94 A N 6.960 129.166 122.820 -1.022 0.000 2.549 94 A HA 0.687 5.007 4.320 0.000 0.000 0.297 94 A C -2.708 173.962 177.584 -1.525 0.000 1.061 94 A CA -1.551 49.868 52.037 -1.030 0.000 0.690 94 A CB 1.162 19.887 19.000 -0.459 0.000 1.287 94 A HN 0.453 nan 8.150 nan 0.000 0.402 95 P HA 0.464 nan 4.420 nan 0.000 0.274 95 P C -2.560 174.526 177.300 -0.357 0.000 1.246 95 P CA -1.049 61.638 63.100 -0.689 0.000 0.795 95 P CB -0.460 31.089 31.700 -0.252 0.000 1.006 96 P HA -0.036 nan 4.420 nan 0.000 0.267 96 P C 0.983 178.223 177.300 -0.101 0.000 1.201 96 P CA 0.134 63.168 63.100 -0.111 0.000 0.775 96 P CB 0.391 32.067 31.700 -0.040 0.000 0.854 97 E N 1.319 121.468 120.200 -0.085 0.000 2.110 97 E HA -0.268 4.082 4.350 0.000 0.000 0.193 97 E C 1.506 178.074 176.600 -0.053 0.000 0.988 97 E CA 1.203 57.560 56.400 -0.072 0.000 0.804 97 E CB -0.000 29.664 29.700 -0.060 0.000 0.745 97 E HN 0.493 nan 8.360 nan 0.000 0.458 98 E N -0.323 119.852 120.200 -0.041 0.000 2.118 98 E HA -0.175 4.175 4.350 0.000 0.000 0.195 98 E C 2.048 178.632 176.600 -0.026 0.000 0.992 98 E CA 1.251 57.634 56.400 -0.029 0.000 0.804 98 E CB 0.215 29.904 29.700 -0.019 0.000 0.741 98 E HN 0.168 nan 8.360 nan 0.000 0.458 99 V N 0.047 119.945 119.914 -0.026 0.000 2.323 99 V HA -0.213 3.907 4.120 0.000 0.000 0.244 99 V C 2.303 178.382 176.094 -0.025 0.000 1.041 99 V CA 1.253 63.546 62.300 -0.013 0.000 1.025 99 V CB -0.211 31.618 31.823 0.009 0.000 0.656 99 V HN 0.174 nan 8.190 nan 0.000 0.451 100 V N 0.304 120.190 119.914 -0.047 0.000 2.332 100 V HA -0.277 3.843 4.120 0.000 0.000 0.248 100 V C 2.299 178.368 176.094 -0.042 0.000 1.055 100 V CA 2.153 64.422 62.300 -0.050 0.000 1.038 100 V CB -0.801 30.980 31.823 -0.069 0.000 0.651 100 V HN 0.537 nan 8.190 nan 0.000 0.450 101 D N 0.102 120.478 120.400 -0.040 0.000 2.104 101 D HA -0.069 4.571 4.640 0.000 0.000 0.194 101 D C 1.153 177.432 176.300 -0.035 0.000 0.994 101 D CA 0.940 54.918 54.000 -0.036 0.000 0.830 101 D CB -0.263 40.518 40.800 -0.032 0.000 0.959 101 D HN 0.382 nan 8.370 nan 0.000 0.452 105 Q N 1.303 121.076 119.800 -0.045 0.000 2.079 105 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 105 Q C 1.845 177.808 176.000 -0.060 0.000 0.974 105 Q CA 1.906 57.682 55.803 -0.045 0.000 0.840 105 Q CB -0.205 28.508 28.738 -0.042 0.000 0.898 105 Q HN 0.352 nan 8.270 nan 0.000 0.430 106 L N -0.115 121.063 121.223 -0.076 0.000 2.042 106 L HA -0.124 4.216 4.340 0.000 0.000 0.210 106 L C 2.267 179.066 176.870 -0.118 0.000 1.076 106 L CA 2.361 57.135 54.840 -0.109 0.000 0.749 106 L CB -1.201 40.788 42.059 -0.116 0.000 0.893 106 L HN 0.280 nan 8.230 nan 0.000 0.432 107 S N -0.965 114.680 115.700 -0.092 0.000 2.368 107 S HA -0.139 4.331 4.470 0.000 0.000 0.225 107 S C 2.118 176.676 174.600 -0.071 0.000 1.030 107 S CA 1.156 59.303 58.200 -0.089 0.000 0.999 107 S CB -0.414 62.749 63.200 -0.062 0.000 0.844 107 S HN 0.671 nan 8.310 nan 0.000 0.459 108 A N 1.190 123.979 122.820 -0.051 0.000 1.898 108 A HA -0.056 4.264 4.320 0.000 0.000 0.216 108 A C 1.878 179.452 177.584 -0.017 0.000 1.181 108 A CA 1.740 53.760 52.037 -0.029 0.000 0.620 108 A CB -0.781 18.205 19.000 -0.023 0.000 0.819 108 A HN 0.520 nan 8.150 nan 0.000 0.442 109 D N -0.666 119.718 120.400 -0.027 0.000 2.219 109 D HA -0.081 4.559 4.640 0.000 0.000 0.205 109 D C 2.048 178.374 176.300 0.044 0.000 0.970 109 D CA 1.951 55.959 54.000 0.013 0.000 0.851 109 D CB -0.150 40.630 40.800 -0.034 0.000 0.943 109 D HN 0.645 nan 8.370 nan 0.000 0.488 110 T N -4.677 109.835 114.554 -0.071 0.000 2.990 110 T HA 0.344 4.694 4.350 0.000 0.000 0.249 110 T C 1.722 176.362 174.700 -0.100 0.000 1.039 110 T CA 0.645 62.659 62.100 -0.144 0.000 1.036 110 T CB 0.832 69.368 68.868 -0.554 0.000 0.994 110 T HN 0.126 nan 8.240 nan 0.000 0.489 111 G N 1.455 110.210 108.800 -0.075 0.000 2.162 111 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 111 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 111 G C -0.248 174.618 174.900 -0.058 0.000 0.976 111 G CA 0.179 45.258 45.100 -0.035 0.000 0.655 111 G HN 0.606 nan 8.290 nan 0.000 0.533 112 E N 0.342 120.454 120.200 -0.147 0.000 2.221 112 E HA 0.537 4.887 4.350 0.000 0.000 0.268 112 E C 0.216 176.774 176.600 -0.069 0.000 0.933 112 E CA -0.475 55.862 56.400 -0.105 0.000 0.809 112 E CB 1.082 30.656 29.700 -0.210 0.000 1.190 112 E HN 0.090 nan 8.360 nan 0.000 0.406 113 T N 0.883 115.429 114.554 -0.014 0.000 2.916 113 T HA 0.195 4.545 4.350 0.000 0.000 0.303 113 T C 0.096 174.784 174.700 -0.019 0.000 1.025 113 T CA -0.131 61.959 62.100 -0.017 0.000 1.142 113 T CB 0.358 69.223 68.868 -0.004 0.000 0.947 113 T HN 0.076 nan 8.240 nan 0.000 0.544 114 V N 5.433 125.326 119.914 -0.034 0.000 2.417 114 V HA 0.400 4.521 4.120 0.000 0.000 0.291 114 V C -0.034 176.040 176.094 -0.033 0.000 1.024 114 V CA -0.956 61.329 62.300 -0.025 0.000 0.861 114 V CB 1.542 33.341 31.823 -0.040 0.000 0.985 114 V HN 0.788 nan 8.190 nan 0.000 0.436 115 N N 4.082 122.768 118.700 -0.023 0.000 2.321 115 N HA 0.531 5.271 4.740 0.000 0.000 0.299 115 N C -1.089 174.384 175.510 -0.062 0.000 1.048 115 N CA -0.464 52.510 53.050 -0.127 0.000 0.836 115 N CB 3.005 41.317 38.487 -0.292 0.000 1.269 115 N HN 0.574 nan 8.380 nan 0.000 0.486 116 L N 2.859 124.033 121.223 -0.081 0.000 2.265 116 L HA 0.428 4.768 4.340 0.000 0.000 0.289 116 L C -1.204 175.655 176.870 -0.017 0.000 1.033 116 L CA -0.620 54.244 54.840 0.040 0.000 0.814 116 L CB 0.231 42.360 42.059 0.117 0.000 1.203 116 L HN 0.457 nan 8.230 nan 0.000 0.423 117 Y N 4.990 125.308 120.300 0.030 0.000 2.420 117 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 117 Y C 0.408 176.296 175.900 -0.020 0.000 1.094 117 Y CA -0.592 57.511 58.100 0.004 0.000 1.126 117 Y CB 1.677 40.129 38.460 -0.014 0.000 1.217 117 Y HN 0.454 nan 8.280 nan 0.000 0.462 118 I N -0.589 120.060 120.570 0.132 0.000 3.067 118 I HA 0.706 4.876 4.170 0.000 0.000 0.312 118 I C -0.842 175.302 176.117 0.046 0.000 1.073 118 I CA -1.484 59.829 61.300 0.022 0.000 1.016 118 I CB 2.236 40.176 38.000 -0.101 0.000 1.227 118 I HN 0.503 nan 8.210 nan 0.000 0.456 119 R N 1.640 122.142 120.500 0.003 0.000 2.428 119 R HA 0.538 4.878 4.340 0.000 0.000 0.294 119 R C -1.308 174.992 176.300 0.000 0.000 1.000 119 R CA -0.267 55.837 56.100 0.007 0.000 0.960 119 R CB 1.605 31.902 30.300 -0.005 0.000 1.076 119 R HN 0.732 nan 8.270 nan 0.000 0.475 120 Q N 2.235 122.043 119.800 0.013 0.000 2.337 120 Q HA 0.413 4.753 4.340 0.000 0.000 0.264 120 Q C 0.109 176.117 176.000 0.014 0.000 1.007 120 Q CA -0.141 55.668 55.803 0.011 0.000 0.727 120 Q CB 1.536 30.286 28.738 0.019 0.000 1.256 120 Q HN 1.167 nan 8.270 nan 0.000 0.467 121 G N 1.484 110.291 108.800 0.011 0.000 2.556 121 G HA2 -0.294 3.666 3.960 0.000 0.000 0.283 121 G HA3 -0.294 3.666 3.960 0.000 0.000 0.283 121 G C 0.402 175.313 174.900 0.018 0.000 1.177 121 G CA 0.287 45.396 45.100 0.015 0.000 0.978 121 G HN 0.759 nan 8.290 nan 0.000 0.554 122 L N 1.627 122.865 121.223 0.024 0.000 2.688 122 L HA 0.431 4.771 4.340 0.000 0.000 0.234 122 L C 0.736 177.616 176.870 0.017 0.000 1.192 122 L CA 0.149 55.008 54.840 0.032 0.000 0.984 122 L CB -0.037 42.055 42.059 0.054 0.000 1.232 122 L HN 0.319 nan 8.230 nan 0.000 0.465 123 S N -0.330 115.376 115.700 0.009 0.000 2.638 123 S HA 0.733 5.203 4.470 0.000 0.000 0.302 123 S C -0.445 174.165 174.600 0.017 0.000 1.096 123 S CA -0.855 57.347 58.200 0.003 0.000 0.953 123 S CB 1.937 65.147 63.200 0.018 0.000 1.107 123 S HN 0.257 nan 8.310 nan 0.000 0.503 124 R N -0.294 120.228 120.500 0.036 0.000 2.664 124 R HA 0.867 5.207 4.340 0.000 0.000 0.286 124 R C -1.526 174.914 176.300 0.232 0.000 0.967 124 R CA -0.780 55.380 56.100 0.099 0.000 0.933 124 R CB 0.562 30.852 30.300 -0.017 0.000 1.146 124 R HN 0.289 nan 8.270 nan 0.000 0.468 125 V N 1.948 122.023 119.914 0.269 0.000 2.686 125 V HA 0.331 4.451 4.120 0.000 0.000 0.306 125 V C -0.575 175.571 176.094 0.086 0.000 1.065 125 V CA -1.097 61.317 62.300 0.189 0.000 0.894 125 V CB 2.254 34.142 31.823 0.110 0.000 1.004 125 V HN 0.618 nan 8.190 nan 0.000 0.424 126 V N 5.278 125.121 119.914 -0.119 0.000 2.455 126 V HA 0.152 4.272 4.120 0.000 0.000 0.273 126 V C 0.975 177.010 176.094 -0.097 0.000 1.045 126 V CA 0.448 62.538 62.300 -0.349 0.000 0.976 126 V CB 1.356 32.894 31.823 -0.477 0.000 0.993 126 V HN 0.861 nan 8.190 nan 0.000 0.475 127 V N 1.899 121.802 119.914 -0.019 0.000 3.645 127 V HA 0.754 4.874 4.120 0.000 0.000 0.275 127 V C 0.568 176.741 176.094 0.132 0.000 1.356 127 V CA 0.592 62.968 62.300 0.126 0.000 1.051 127 V CB 0.123 32.106 31.823 0.266 0.000 0.828 127 V HN 0.858 nan 8.190 nan 0.000 0.441 128 A N 0.083 122.935 122.820 0.053 0.000 2.574 128 A HA 0.806 5.126 4.320 0.000 0.000 0.297 128 A C -1.127 176.428 177.584 -0.047 0.000 1.062 128 A CA -0.468 51.576 52.037 0.012 0.000 0.686 128 A CB 2.074 21.100 19.000 0.042 0.000 1.285 128 A HN 0.381 nan 8.150 nan 0.000 0.403 129 Q N 0.417 120.185 119.800 -0.054 0.000 2.309 129 Q HA 0.581 4.921 4.340 0.000 0.000 0.273 129 Q C -2.006 173.963 176.000 -0.051 0.000 1.040 129 Q CA -0.489 55.273 55.803 -0.068 0.000 0.834 129 Q CB 2.162 30.851 28.738 -0.082 0.000 1.345 129 Q HN 0.873 nan 8.270 nan 0.000 0.414 130 C N 3.619 122.890 119.300 -0.047 0.000 2.321 130 C HA 0.406 4.866 4.460 0.000 0.000 0.323 130 C C -0.308 174.659 174.990 -0.038 0.000 1.191 130 C CA -0.641 58.352 59.018 -0.041 0.000 1.455 130 C CB 0.578 28.293 27.740 -0.041 0.000 2.083 130 C HN 0.825 nan 8.230 nan 0.000 0.442 131 E N 1.749 121.930 120.200 -0.032 0.000 2.383 131 E HA 0.294 4.644 4.350 0.000 0.000 0.264 131 E C 0.569 177.155 176.600 -0.022 0.000 1.050 131 E CA 0.025 56.410 56.400 -0.024 0.000 0.896 131 E CB 0.867 30.556 29.700 -0.018 0.000 0.982 131 E HN 0.814 nan 8.360 nan 0.000 0.424 132 S N 0.578 116.268 115.700 -0.017 0.000 2.652 132 S HA 0.081 4.551 4.470 0.000 0.000 0.267 132 S C 1.059 175.655 174.600 -0.006 0.000 1.201 132 S CA -0.065 58.126 58.200 -0.015 0.000 0.996 132 S CB 1.013 64.204 63.200 -0.014 0.000 1.054 132 S HN 0.642 nan 8.310 nan 0.000 0.561 133 T N -2.388 112.165 114.554 -0.002 0.000 3.086 133 T HA 0.482 4.832 4.350 0.000 0.000 0.250 133 T C 0.670 175.375 174.700 0.010 0.000 1.074 133 T CA 0.044 62.145 62.100 0.002 0.000 0.988 133 T CB -0.622 68.246 68.868 0.001 0.000 0.988 133 T HN 0.955 nan 8.240 nan 0.000 0.530 134 A N 2.244 125.074 122.820 0.016 0.000 2.498 134 A HA 0.433 4.753 4.320 0.000 0.000 0.239 134 A C 1.835 179.434 177.584 0.025 0.000 1.068 134 A CA 0.239 52.291 52.037 0.026 0.000 0.766 134 A CB 0.127 19.150 19.000 0.039 0.000 1.003 134 A HN 0.515 nan 8.150 nan 0.000 0.497 135 T N -0.395 114.174 114.554 0.026 0.000 2.951 135 T HA 0.040 4.390 4.350 0.000 0.000 0.268 135 T C 0.425 175.142 174.700 0.029 0.000 1.073 135 T CA 1.184 63.298 62.100 0.024 0.000 1.134 135 T CB -0.321 68.560 68.868 0.021 0.000 0.884 135 T HN 0.333 nan 8.240 nan 0.000 0.479 136 V N 3.715 123.651 119.914 0.038 0.000 2.328 136 V HA 0.631 4.751 4.120 0.000 0.000 0.278 136 V C 0.026 176.154 176.094 0.057 0.000 1.021 136 V CA -1.023 61.305 62.300 0.046 0.000 0.838 136 V CB 0.540 32.394 31.823 0.052 0.000 0.999 136 V HN 0.703 nan 8.190 nan 0.000 0.447 137 R N 2.363 122.894 120.500 0.050 0.000 2.766 137 R HA 0.645 4.985 4.340 0.000 0.000 0.270 137 R C -0.744 175.583 176.300 0.044 0.000 1.035 137 R CA -0.709 55.425 56.100 0.057 0.000 0.911 137 R CB 1.574 31.898 30.300 0.039 0.000 1.243 137 R HN 0.437 nan 8.270 nan 0.000 0.460 138 S N -0.009 115.717 115.700 0.043 0.000 2.548 138 S HA 0.285 4.755 4.470 0.000 0.000 0.277 138 S C 0.365 174.964 174.600 -0.003 0.000 1.315 138 S CA -0.244 57.966 58.200 0.016 0.000 1.050 138 S CB 0.692 63.899 63.200 0.013 0.000 0.918 138 S HN 0.662 nan 8.310 nan 0.000 0.497 139 V N 4.147 124.054 119.914 -0.012 0.000 2.841 139 V HA 0.464 4.584 4.120 0.000 0.000 0.363 139 V C 0.258 176.335 176.094 -0.030 0.000 1.330 139 V CA -0.700 61.590 62.300 -0.017 0.000 1.207 139 V CB -0.664 31.159 31.823 -0.001 0.000 1.318 139 V HN 0.859 nan 8.190 nan 0.000 0.603 140 I N 4.379 124.908 120.570 -0.068 0.000 2.821 140 I HA 0.223 4.393 4.170 0.000 0.000 0.294 140 I C -1.592 174.479 176.117 -0.078 0.000 1.210 140 I CA -0.942 60.288 61.300 -0.117 0.000 1.430 140 I CB 1.159 39.007 38.000 -0.254 0.000 1.356 140 I HN 0.270 nan 8.210 nan 0.000 0.563 141 P HA 0.107 nan 4.420 nan 0.000 0.271 141 P C -0.913 176.402 177.300 0.025 0.000 1.216 141 P CA -0.169 62.954 63.100 0.038 0.000 0.776 141 P CB 0.741 32.500 31.700 0.099 0.000 0.881 142 L N 1.865 123.089 121.223 0.003 0.000 2.436 142 L HA 0.438 4.779 4.340 0.000 0.000 0.265 142 L C 1.875 178.768 176.870 0.038 0.000 1.168 142 L CA 1.195 56.031 54.840 -0.006 0.000 0.815 142 L CB -0.319 41.734 42.059 -0.011 0.000 1.109 142 L HN 0.796 nan 8.230 nan 0.000 0.462 143 G N 1.331 110.160 108.800 0.048 0.000 2.179 143 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 143 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 143 G C -0.010 174.937 174.900 0.078 0.000 0.977 143 G CA 0.049 45.187 45.100 0.063 0.000 0.641 143 G HN 0.416 nan 8.290 nan 0.000 0.533 144 V N 2.255 122.241 119.914 0.120 0.000 2.394 144 V HA 0.499 4.619 4.120 0.000 0.000 0.282 144 V C -1.864 174.353 176.094 0.205 0.000 1.031 144 V CA -1.732 60.651 62.300 0.138 0.000 0.881 144 V CB 1.752 33.683 31.823 0.181 0.000 0.982 144 V HN 0.106 nan 8.190 nan 0.000 0.451 145 P HA 0.290 nan 4.420 nan 0.000 0.271 145 P C -1.317 175.971 177.300 -0.021 0.000 1.226 145 P CA 0.179 63.319 63.100 0.067 0.000 0.765 145 P CB 0.157 31.856 31.700 -0.001 0.000 0.835 146 Y N 3.676 123.957 120.300 -0.033 0.000 2.570 146 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 146 Y C -2.104 173.675 175.900 -0.200 0.000 1.014 146 Y CA -2.591 55.447 58.100 -0.104 0.000 1.063 146 Y CB 1.351 39.769 38.460 -0.070 0.000 1.272 146 Y HN 0.296 nan 8.280 nan 0.000 0.477 147 P HA 0.199 nan 4.420 nan 0.000 0.275 147 P C 0.390 177.404 177.300 -0.477 0.000 1.228 147 P CA -0.103 62.703 63.100 -0.490 0.000 0.786 147 P CB 0.882 31.883 31.700 -1.165 0.000 0.927 148 L N 1.498 122.555 121.223 -0.278 0.000 2.362 148 L HA -0.046 4.294 4.340 0.000 0.000 0.219 148 L C 1.801 178.602 176.870 -0.115 0.000 1.134 148 L CA 0.878 55.623 54.840 -0.159 0.000 0.807 148 L CB -0.556 41.481 42.059 -0.037 0.000 0.927 148 L HN 0.613 nan 8.230 nan 0.000 0.447 149 W N -0.331 120.966 121.300 -0.005 0.000 3.047 149 W HA 0.397 5.057 4.660 0.000 0.000 0.250 149 W C 0.291 176.806 176.519 -0.007 0.000 1.314 149 W CA 0.032 57.375 57.345 -0.003 0.000 1.540 149 W CB -0.450 29.012 29.460 0.003 0.000 1.127 149 W HN 0.061 nan 8.180 nan 0.000 0.679 150 A N 1.449 124.159 122.820 -0.182 0.000 2.343 150 A HA 0.756 5.076 4.320 0.000 0.000 0.316 150 A C 0.176 177.667 177.584 -0.154 0.000 1.104 150 A CA 0.175 52.162 52.037 -0.083 0.000 0.768 150 A CB 0.763 19.598 19.000 -0.274 0.000 1.213 150 A HN 0.713 nan 8.150 nan 0.000 0.456 151 G N -0.212 108.537 108.800 -0.084 0.000 2.619 151 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 151 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 151 G C 0.690 175.504 174.900 -0.144 0.000 1.256 151 G CA -0.000 45.018 45.100 -0.137 0.000 0.826 151 G HN 1.994 nan 8.290 nan 0.000 0.619 152 A N 0.335 123.065 122.820 -0.150 0.000 1.877 152 A HA 0.343 4.663 4.320 0.000 0.000 0.216 152 A C 2.978 180.466 177.584 -0.160 0.000 1.186 152 A CA 3.453 55.417 52.037 -0.122 0.000 0.620 152 A CB -0.982 17.967 19.000 -0.084 0.000 0.822 152 A HN 2.526 nan 8.150 nan 0.000 0.443 153 A N -0.441 122.213 122.820 -0.276 0.000 1.908 153 A HA 0.081 4.401 4.320 0.000 0.000 0.218 153 A C 2.423 179.822 177.584 -0.308 0.000 1.181 153 A CA 2.021 53.832 52.037 -0.376 0.000 0.627 153 A CB -1.451 16.968 19.000 -0.969 0.000 0.818 153 A HN 0.778 nan 8.150 nan 0.000 0.445 154 G N -0.482 108.131 108.800 -0.312 0.000 2.440 154 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 154 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 154 G C 1.673 176.510 174.900 -0.106 0.000 1.154 154 G CA 1.248 46.232 45.100 -0.194 0.000 0.767 154 G HN 0.574 nan 8.290 nan 0.000 0.552 155 K N -0.364 119.981 120.400 -0.091 0.000 2.228 155 K HA 0.189 4.509 4.320 0.000 0.000 0.202 155 K C 2.316 178.882 176.600 -0.057 0.000 1.051 155 K CA 0.111 56.366 56.287 -0.053 0.000 0.960 155 K CB 0.011 32.484 32.500 -0.044 0.000 0.743 155 K HN 0.197 nan 8.250 nan 0.000 0.458 156 I N 1.031 121.559 120.570 -0.071 0.000 2.202 156 I HA -0.221 3.950 4.170 0.000 0.000 0.242 156 I C 2.017 178.112 176.117 -0.035 0.000 1.091 156 I CA 1.455 62.725 61.300 -0.050 0.000 1.368 156 I CB -0.750 37.228 38.000 -0.036 0.000 1.058 156 I HN 0.166 nan 8.210 nan 0.000 0.410 157 L N 0.159 121.353 121.223 -0.048 0.000 2.131 157 L HA -0.183 4.157 4.340 0.000 0.000 0.210 157 L C 2.422 179.280 176.870 -0.020 0.000 1.092 157 L CA 0.997 55.819 54.840 -0.030 0.000 0.759 157 L CB -0.516 41.520 42.059 -0.040 0.000 0.903 157 L HN 0.199 nan 8.230 nan 0.000 0.435 158 L N -0.518 120.691 121.223 -0.022 0.000 2.551 158 L HA -0.139 4.201 4.340 0.000 0.000 0.228 158 L C 2.244 179.111 176.870 -0.006 0.000 1.153 158 L CA 0.325 55.160 54.840 -0.008 0.000 0.851 158 L CB -0.253 41.806 42.059 -0.001 0.000 0.959 158 L HN 0.294 nan 8.230 nan 0.000 0.451 159 L N -0.253 120.963 121.223 -0.012 0.000 2.079 159 L HA -0.188 4.152 4.340 0.000 0.000 0.210 159 L C 2.503 179.373 176.870 0.000 0.000 1.081 159 L CA 1.259 56.094 54.840 -0.009 0.000 0.752 159 L CB -0.574 41.478 42.059 -0.012 0.000 0.896 159 L HN 0.266 nan 8.230 nan 0.000 0.433 160 A N -0.736 122.086 122.820 0.003 0.000 2.251 160 A HA 0.491 4.811 4.320 0.000 0.000 0.209 160 A C 1.238 178.827 177.584 0.008 0.000 1.187 160 A CA 0.700 52.742 52.037 0.009 0.000 0.823 160 A CB -0.132 18.874 19.000 0.009 0.000 0.846 160 A HN 0.275 nan 8.150 nan 0.000 0.486 161 A N 0.155 122.978 122.820 0.006 0.000 3.365 161 A HA 0.548 4.868 4.320 0.000 0.000 0.258 161 A C -1.664 175.926 177.584 0.010 0.000 0.964 161 A CA -0.573 51.469 52.037 0.008 0.000 0.988 161 A CB 0.388 19.393 19.000 0.007 0.000 1.193 161 A HN 0.141 nan 8.150 nan 0.000 0.508 162 P HA -0.182 nan 4.420 nan 0.000 0.222 162 P C 1.062 178.370 177.300 0.013 0.000 1.147 162 P CA 1.276 64.382 63.100 0.010 0.000 0.790 162 P CB 0.247 31.951 31.700 0.007 0.000 0.780 163 E N 0.515 120.722 120.200 0.012 0.000 2.418 163 E HA -0.079 4.272 4.350 0.000 0.000 0.197 163 E C 1.652 178.263 176.600 0.017 0.000 1.026 163 E CA 0.627 57.035 56.400 0.013 0.000 0.862 163 E CB -0.901 28.805 29.700 0.010 0.000 0.799 163 E HN 0.338 nan 8.360 nan 0.000 0.518 164 L N 0.252 121.487 121.223 0.021 0.000 2.616 164 L HA 0.251 4.591 4.340 0.000 0.000 0.229 164 L C 2.277 179.171 176.870 0.039 0.000 1.110 164 L CA -0.136 54.721 54.840 0.029 0.000 0.884 164 L CB -0.069 42.006 42.059 0.027 0.000 1.115 164 L HN -0.020 nan 8.230 nan 0.000 0.481 165 I N 0.442 121.033 120.570 0.035 0.000 2.163 165 I HA -0.311 3.859 4.170 0.000 0.000 0.243 165 I C 2.012 178.160 176.117 0.052 0.000 1.085 165 I CA 1.378 62.705 61.300 0.045 0.000 1.347 165 I CB -0.190 37.831 38.000 0.035 0.000 1.044 165 I HN 0.276 nan 8.210 nan 0.000 0.408 166 D N 0.929 121.353 120.400 0.040 0.000 2.104 166 D HA -0.193 4.447 4.640 0.000 0.000 0.194 166 D C 1.823 178.150 176.300 0.044 0.000 0.994 166 D CA 1.321 55.344 54.000 0.038 0.000 0.830 166 D CB -0.500 40.317 40.800 0.027 0.000 0.959 166 D HN 0.314 nan 8.370 nan 0.000 0.452 167 D N 0.238 120.665 120.400 0.044 0.000 2.133 167 D HA -0.116 4.524 4.640 0.000 0.000 0.195 167 D C 2.284 178.627 176.300 0.073 0.000 0.997 167 D CA 0.640 54.670 54.000 0.049 0.000 0.840 167 D CB -0.198 40.629 40.800 0.045 0.000 0.947 167 D HN 0.090 nan 8.370 nan 0.000 0.452 168 V N 1.627 121.597 119.914 0.094 0.000 2.343 168 V HA -0.228 3.892 4.120 0.000 0.000 0.247 168 V C 2.606 178.790 176.094 0.150 0.000 1.051 168 V CA 1.755 64.150 62.300 0.158 0.000 1.036 168 V CB -0.763 31.151 31.823 0.152 0.000 0.654 168 V HN 0.176 nan 8.190 nan 0.000 0.451 169 A N 0.101 122.976 122.820 0.092 0.000 1.902 169 A HA -0.148 4.172 4.320 0.000 0.000 0.217 169 A C 2.433 180.005 177.584 -0.021 0.000 1.181 169 A CA 2.135 54.199 52.037 0.045 0.000 0.623 169 A CB -0.840 18.204 19.000 0.073 0.000 0.818 169 A HN 0.584 nan 8.150 nan 0.000 0.443 170 A N -0.204 122.620 122.820 0.007 0.000 1.978 170 A HA -0.211 4.109 4.320 0.000 0.000 0.220 170 A C 1.802 179.359 177.584 -0.045 0.000 1.170 170 A CA 2.194 54.224 52.037 -0.013 0.000 0.636 170 A CB -0.641 18.365 19.000 0.011 0.000 0.810 170 A HN 0.578 nan 8.150 nan 0.000 0.448 171 D N -0.209 120.184 120.400 -0.012 0.000 2.317 171 D HA -0.023 4.617 4.640 0.000 0.000 0.211 171 D C 1.218 177.386 176.300 -0.220 0.000 0.966 171 D CA 0.870 54.878 54.000 0.013 0.000 0.876 171 D CB -0.091 40.825 40.800 0.192 0.000 0.927 171 D HN 0.482 nan 8.370 nan 0.000 0.519 172 S N -0.860 114.525 115.700 -0.525 0.000 2.632 172 S HA 0.291 4.761 4.470 0.000 0.000 0.267 172 S C -1.599 172.477 174.600 -0.872 0.000 1.276 172 S CA -1.079 56.332 58.200 -1.315 0.000 0.998 172 S CB 1.422 64.003 63.200 -1.031 0.000 0.953 172 S HN -0.154 nan 8.310 nan 0.000 0.547 173 P HA -0.091 nan 4.420 nan 0.000 0.215 173 P C 0.879 177.815 177.300 -0.606 0.000 1.153 173 P CA 1.525 64.211 63.100 -0.689 0.000 0.853 173 P CB -0.138 31.131 31.700 -0.720 0.000 0.788 174 H N -1.722 116.993 119.070 -0.591 0.000 2.428 174 H HA 0.152 4.708 4.556 0.000 0.000 0.296 174 H C 1.315 176.388 175.328 -0.424 0.000 1.062 174 H CA 0.948 56.575 56.048 -0.701 0.000 1.350 174 H CB -0.413 28.523 29.762 -1.377 0.000 1.403 174 H HN 0.178 nan 8.280 nan 0.000 0.533 175 G N -0.673 108.007 108.800 -0.200 0.000 2.685 175 G HA2 -0.200 3.760 3.960 0.000 0.000 0.387 175 G HA3 -0.200 3.760 3.960 0.000 0.000 0.387 175 G C -1.903 173.022 174.900 0.041 0.000 1.324 175 G CA -0.402 44.652 45.100 -0.077 0.000 0.878 175 G HN 0.078 nan 8.290 nan 0.000 0.527 176 P HA 0.063 nan 4.420 nan 0.000 0.219 176 P C 1.672 179.035 177.300 0.105 0.000 1.146 176 P CA 1.663 64.801 63.100 0.063 0.000 0.808 176 P CB -0.031 31.692 31.700 0.037 0.000 0.779 177 E N -1.534 118.761 120.200 0.159 0.000 2.265 177 E HA -0.103 4.247 4.350 0.000 0.000 0.196 177 E C 1.266 177.922 176.600 0.093 0.000 0.996 177 E CA 0.713 57.188 56.400 0.125 0.000 0.832 177 E CB -1.249 28.530 29.700 0.132 0.000 0.756 177 E HN 0.500 nan 8.360 nan 0.000 0.491 178 F N -0.491 119.441 119.950 -0.031 0.000 2.660 178 F HA 0.382 4.909 4.527 0.000 0.000 0.302 178 F C 2.130 177.916 175.800 -0.024 0.000 1.103 178 F CA -0.006 57.968 58.000 -0.043 0.000 1.340 178 F CB 0.110 39.074 39.000 -0.060 0.000 1.048 178 F HN 0.157 nan 8.300 nan 0.000 0.551 179 A N 0.151 123.044 122.820 0.121 0.000 1.902 179 A HA -0.197 4.123 4.320 0.000 0.000 0.217 179 A C 2.072 179.681 177.584 0.041 0.000 1.181 179 A CA 1.982 54.064 52.037 0.075 0.000 0.623 179 A CB -0.474 18.556 19.000 0.051 0.000 0.818 179 A HN 0.212 nan 8.150 nan 0.000 0.443 180 D N -0.690 119.713 120.400 0.004 0.000 2.144 180 D HA -0.133 4.507 4.640 0.000 0.000 0.199 180 D C 2.158 178.446 176.300 -0.021 0.000 0.984 180 D CA 1.083 55.071 54.000 -0.018 0.000 0.834 180 D CB -0.280 40.494 40.800 -0.044 0.000 0.955 180 D HN 0.566 nan 8.370 nan 0.000 0.465 181 Q N -0.122 119.662 119.800 -0.027 0.000 2.050 181 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 181 Q C 2.273 178.292 176.000 0.033 0.000 0.980 181 Q CA 0.675 56.472 55.803 -0.010 0.000 0.840 181 Q CB -0.152 28.587 28.738 0.000 0.000 0.898 181 Q HN 0.201 nan 8.270 nan 0.000 0.424 182 L N 0.917 122.180 121.223 0.068 0.000 2.131 182 L HA -0.180 4.160 4.340 0.000 0.000 0.210 182 L C 2.342 179.235 176.870 0.039 0.000 1.092 182 L CA 1.712 56.595 54.840 0.072 0.000 0.759 182 L CB -0.390 41.728 42.059 0.099 0.000 0.903 182 L HN 0.046 nan 8.230 nan 0.000 0.435 183 R N -0.847 119.668 120.500 0.026 0.000 2.066 183 R HA -0.163 4.177 4.340 0.000 0.000 0.232 183 R C 2.344 178.642 176.300 -0.003 0.000 1.131 183 R CA 1.437 57.543 56.100 0.010 0.000 0.955 183 R CB -0.364 29.939 30.300 0.006 0.000 0.851 183 R HN 0.407 nan 8.270 nan 0.000 0.432 184 E N 0.554 120.749 120.200 -0.008 0.000 2.085 184 E HA -0.215 4.135 4.350 0.000 0.000 0.194 184 E C 1.809 178.397 176.600 -0.020 0.000 0.994 184 E CA 1.921 58.310 56.400 -0.018 0.000 0.801 184 E CB -0.089 29.597 29.700 -0.023 0.000 0.743 184 E HN 0.357 nan 8.360 nan 0.000 0.453 185 K N -0.298 120.097 120.400 -0.009 0.000 2.026 185 K HA -0.048 4.272 4.320 0.000 0.000 0.208 185 K C 2.112 178.695 176.600 -0.029 0.000 1.048 185 K CA 1.349 57.627 56.287 -0.014 0.000 0.929 185 K CB -0.639 31.867 32.500 0.009 0.000 0.713 185 K HN 0.196 nan 8.250 nan 0.000 0.439 186 V N 1.338 121.242 119.914 -0.018 0.000 2.407 186 V HA -0.208 3.912 4.120 0.000 0.000 0.248 186 V C 2.046 178.115 176.094 -0.041 0.000 1.055 186 V CA 1.672 63.955 62.300 -0.027 0.000 1.049 186 V CB -0.371 31.445 31.823 -0.012 0.000 0.662 186 V HN 0.306 nan 8.190 nan 0.000 0.455 187 E N -0.125 120.054 120.200 -0.036 0.000 2.107 187 E HA -0.170 4.181 4.350 0.000 0.000 0.191 187 E C 1.976 178.540 176.600 -0.061 0.000 0.982 187 E CA 1.020 57.395 56.400 -0.042 0.000 0.809 187 E CB -0.468 29.213 29.700 -0.031 0.000 0.756 187 E HN 0.576 nan 8.360 nan 0.000 0.459 188 D N 0.151 120.512 120.400 -0.066 0.000 2.133 188 D HA -0.147 4.493 4.640 0.000 0.000 0.195 188 D C 1.907 178.122 176.300 -0.141 0.000 0.997 188 D CA 1.586 55.531 54.000 -0.092 0.000 0.840 188 D CB -0.589 40.161 40.800 -0.084 0.000 0.947 188 D HN 0.332 nan 8.370 nan 0.000 0.452 189 G N 0.255 108.975 108.800 -0.135 0.000 2.402 189 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 189 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 189 G C 1.611 176.415 174.900 -0.160 0.000 1.162 189 G CA 0.676 45.668 45.100 -0.179 0.000 0.777 189 G HN 0.253 nan 8.290 nan 0.000 0.539 190 R N 0.642 121.080 120.500 -0.103 0.000 2.081 190 R HA -0.037 4.303 4.340 0.000 0.000 0.235 190 R C 2.678 178.930 176.300 -0.080 0.000 1.131 190 R CA 2.132 58.187 56.100 -0.075 0.000 0.960 190 R CB -0.408 29.863 30.300 -0.049 0.000 0.856 190 R HN 0.389 nan 8.270 nan 0.000 0.436 191 E N 1.137 121.282 120.200 -0.091 0.000 2.047 191 E HA -0.199 4.151 4.350 0.000 0.000 0.191 191 E C 1.972 178.505 176.600 -0.111 0.000 0.987 191 E CA 1.368 57.718 56.400 -0.083 0.000 0.799 191 E CB -0.564 29.091 29.700 -0.076 0.000 0.752 191 E HN 0.537 nan 8.360 nan 0.000 0.449 192 R N -1.437 118.944 120.500 -0.199 0.000 2.153 192 R HA 0.091 4.431 4.340 0.000 0.000 0.218 192 R C 1.749 177.878 176.300 -0.285 0.000 1.072 192 R CA 1.103 57.018 56.100 -0.309 0.000 0.990 192 R CB 0.025 29.966 30.300 -0.597 0.000 0.889 192 R HN 0.603 nan 8.270 nan 0.000 0.452 193 G N -1.088 107.574 108.800 -0.230 0.000 2.175 193 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 193 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 193 G C -0.286 174.456 174.900 -0.265 0.000 0.982 193 G CA 0.499 45.533 45.100 -0.110 0.000 0.641 193 G HN 0.521 nan 8.290 nan 0.000 0.527 194 Y N -2.860 117.177 120.300 -0.438 0.000 2.702 194 Y HA 0.759 5.309 4.550 0.000 0.000 0.336 194 Y C -0.873 174.825 175.900 -0.336 0.000 1.203 194 Y CA -1.649 56.053 58.100 -0.663 0.000 1.072 194 Y CB 0.531 38.152 38.460 -1.397 0.000 1.327 194 Y HN 0.095 nan 8.280 nan 0.000 0.456 195 Q N 2.153 121.919 119.800 -0.056 0.000 2.312 195 Q HA 0.580 4.920 4.340 0.000 0.000 0.263 195 Q C -1.815 174.255 176.000 0.116 0.000 0.995 195 Q CA -0.928 54.863 55.803 -0.020 0.000 0.853 195 Q CB 2.964 31.666 28.738 -0.061 0.000 1.300 195 Q HN 0.796 nan 8.270 nan 0.000 0.448 196 L N 2.591 123.869 121.223 0.092 0.000 2.406 196 L HA 0.716 5.056 4.340 0.000 0.000 0.270 196 L C -1.462 175.326 176.870 -0.136 0.000 0.982 196 L CA -0.422 54.446 54.840 0.048 0.000 0.843 196 L CB 1.170 43.354 42.059 0.210 0.000 1.225 196 L HN 0.524 nan 8.230 nan 0.000 0.412 197 V N 3.311 123.053 119.914 -0.287 0.000 2.914 197 V HA 0.716 4.836 4.120 0.000 0.000 0.314 197 V C -1.103 174.672 176.094 -0.530 0.000 1.084 197 V CA -0.732 61.385 62.300 -0.304 0.000 0.963 197 V CB 2.087 33.829 31.823 -0.136 0.000 1.025 197 V HN 0.750 nan 8.190 nan 0.000 0.432 198 H N 3.108 122.161 119.070 -0.030 0.000 2.658 198 H HA 0.562 5.118 4.556 0.000 0.000 0.337 198 H C 0.798 176.114 175.328 -0.020 0.000 1.009 198 H CA 0.107 56.128 56.048 -0.046 0.000 1.231 198 H CB 1.775 31.531 29.762 -0.010 0.000 1.508 198 H HN 1.508 nan 8.280 nan 0.000 0.517 199 G N 3.103 111.938 108.800 0.058 0.000 2.153 199 G HA2 -0.318 3.643 3.960 0.000 0.000 0.252 199 G HA3 -0.318 3.643 3.960 0.000 0.000 0.252 199 G C 0.927 175.864 174.900 0.061 0.000 0.994 199 G CA 0.726 45.861 45.100 0.058 0.000 0.698 199 G HN 0.658 nan 8.290 nan 0.000 0.521 200 E N -0.470 119.761 120.200 0.050 0.000 2.046 200 E HA -0.034 4.316 4.350 0.000 0.000 0.190 200 E C 2.737 179.392 176.600 0.092 0.000 0.982 200 E CA 1.036 57.488 56.400 0.087 0.000 0.800 200 E CB -0.019 29.730 29.700 0.081 0.000 0.756 200 E HN 0.618 nan 8.360 nan 0.000 0.449 201 R N 0.847 121.365 120.500 0.029 0.000 2.061 201 R HA -0.042 4.298 4.340 0.000 0.000 0.230 201 R C 1.147 177.480 176.300 0.055 0.000 1.140 201 R CA 1.280 57.393 56.100 0.021 0.000 0.940 201 R CB -0.067 30.214 30.300 -0.031 0.000 0.839 201 R HN 0.256 nan 8.270 nan 0.000 0.429 202 E N -0.031 120.192 120.200 0.039 0.000 2.392 202 E HA 0.190 4.541 4.350 0.000 0.000 0.279 202 E C -1.352 175.271 176.600 0.039 0.000 0.964 202 E CA -0.955 55.473 56.400 0.046 0.000 0.777 202 E CB 1.103 30.830 29.700 0.045 0.000 1.249 202 E HN -0.127 nan 8.360 nan 0.000 0.449 203 L N 2.175 123.423 121.223 0.042 0.000 2.540 203 L HA 0.293 4.633 4.340 0.000 0.000 0.276 203 L C 1.252 178.144 176.870 0.037 0.000 1.212 203 L CA 2.462 57.326 54.840 0.040 0.000 0.893 203 L CB 0.186 42.267 42.059 0.037 0.000 1.138 203 L HN 0.982 nan 8.230 nan 0.000 0.491 204 G N 2.348 111.171 108.800 0.039 0.000 2.176 204 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 204 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 204 G C 0.336 175.257 174.900 0.034 0.000 0.979 204 G CA 0.288 45.414 45.100 0.043 0.000 0.641 204 G HN 0.980 nan 8.290 nan 0.000 0.530 205 S N -0.421 115.285 115.700 0.010 0.000 2.472 205 S HA 0.834 5.304 4.470 0.000 0.000 0.303 205 S C 0.011 174.545 174.600 -0.110 0.000 1.099 205 S CA 0.604 58.782 58.200 -0.038 0.000 1.077 205 S CB 1.772 64.953 63.200 -0.032 0.000 1.031 205 S HN 0.719 nan 8.310 nan 0.000 0.487 206 S N 1.702 117.228 115.700 -0.290 0.000 2.627 206 S HA 0.905 5.375 4.470 0.000 0.000 0.283 206 S C -0.393 173.797 174.600 -0.684 0.000 1.127 206 S CA -0.699 57.176 58.200 -0.542 0.000 0.863 206 S CB 1.847 64.552 63.200 -0.826 0.000 1.121 206 S HN 1.051 nan 8.310 nan 0.000 0.479 207 G N 0.650 109.119 108.800 -0.551 0.000 2.682 207 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 207 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 207 G C -2.128 172.727 174.900 -0.076 0.000 1.391 207 G CA -0.464 44.484 45.100 -0.254 0.000 0.990 207 G HN 0.512 nan 8.290 nan 0.000 0.501 208 L N 1.630 122.968 121.223 0.192 0.000 2.325 208 L HA 0.852 5.192 4.340 0.000 0.000 0.281 208 L C -0.272 176.733 176.870 0.225 0.000 1.004 208 L CA -0.639 54.355 54.840 0.258 0.000 0.823 208 L CB 1.902 44.209 42.059 0.412 0.000 1.236 208 L HN 0.463 nan 8.230 nan 0.000 0.415 209 S N 4.351 120.148 115.700 0.162 0.000 2.538 209 S HA 0.770 5.240 4.470 0.000 0.000 0.288 209 S C -1.285 173.379 174.600 0.107 0.000 1.108 209 S CA -0.331 57.964 58.200 0.157 0.000 0.971 209 S CB 0.564 63.790 63.200 0.043 0.000 1.041 209 S HN 0.397 nan 8.310 nan 0.000 0.483 210 F N 4.259 124.264 119.950 0.092 0.000 2.522 210 F HA 0.574 5.101 4.527 0.000 0.000 0.324 210 F C -2.026 173.815 175.800 0.069 0.000 1.077 210 F CA -1.975 56.083 58.000 0.097 0.000 0.944 210 F CB 1.980 41.023 39.000 0.072 0.000 1.175 210 F HN 0.355 nan 8.300 nan 0.000 0.468 211 P HA 0.203 nan 4.420 nan 0.000 0.271 211 P C -1.030 176.359 177.300 0.148 0.000 1.216 211 P CA 0.089 63.268 63.100 0.132 0.000 0.776 211 P CB 0.841 32.593 31.700 0.086 0.000 0.881 212 L N 2.953 124.240 121.223 0.106 0.000 2.341 212 L HA 0.581 4.921 4.340 0.000 0.000 0.278 212 L C 0.462 177.370 176.870 0.064 0.000 1.005 212 L CA -1.102 53.791 54.840 0.089 0.000 0.818 212 L CB 1.987 44.099 42.059 0.089 0.000 1.259 212 L HN 0.209 nan 8.230 nan 0.000 0.418 213 V N -1.525 118.424 119.914 0.059 0.000 2.960 213 V HA 0.644 4.764 4.120 0.000 0.000 0.315 213 V C -0.679 175.444 176.094 0.049 0.000 1.087 213 V CA -0.884 61.445 62.300 0.048 0.000 0.982 213 V CB 1.986 33.834 31.823 0.042 0.000 1.039 213 V HN 0.773 nan 8.190 nan 0.000 0.437 214 D N 1.368 121.799 120.400 0.052 0.000 0.000 214 D HA 0.278 4.918 4.640 0.000 0.000 0.000 214 D C 1.186 177.527 176.300 0.069 0.000 0.000 214 D CA 0.102 54.138 54.000 0.061 0.000 0.000 214 D CB 0.676 41.513 40.800 0.062 0.000 0.000 214 D HN 0.424 nan 8.370 nan 0.000 0.000 215 S N -1.491 114.254 115.700 0.076 0.000 2.400 215 S HA -0.228 4.242 4.470 0.000 0.000 0.232 215 S C 1.510 176.161 174.600 0.085 0.000 1.025 215 S CA 1.487 59.729 58.200 0.071 0.000 0.993 215 S CB -0.704 62.538 63.200 0.070 0.000 0.808 215 S HN 0.693 nan 8.310 nan 0.000 0.478 216 H N 0.370 119.451 119.070 0.018 0.000 2.524 216 H HA 0.187 4.744 4.556 0.000 0.000 0.282 216 H C 1.399 176.736 175.328 0.015 0.000 1.016 216 H CA 1.185 57.242 56.048 0.014 0.000 1.270 216 H CB -0.299 29.470 29.762 0.011 0.000 1.394 216 H HN 0.393 nan 8.280 nan 0.000 0.568 217 G N -0.395 108.391 108.800 -0.023 0.000 2.163 217 G HA2 -0.242 3.718 3.960 0.000 0.000 0.213 217 G HA3 -0.242 3.718 3.960 0.000 0.000 0.213 217 G C 0.292 175.190 174.900 -0.003 0.000 0.991 217 G CA 0.258 45.323 45.100 -0.058 0.000 0.653 217 G HN 0.502 nan 8.290 nan 0.000 0.518 218 T N 1.258 115.856 114.554 0.072 0.000 2.869 218 T HA 0.462 4.812 4.350 0.000 0.000 0.295 218 T C 0.799 175.527 174.700 0.048 0.000 0.987 218 T CA -0.185 61.964 62.100 0.081 0.000 1.109 218 T CB 2.197 71.139 68.868 0.123 0.000 0.932 218 T HN 0.419 nan 8.240 nan 0.000 0.518 219 V N 4.926 124.860 119.914 0.034 0.000 2.446 219 V HA 0.056 4.176 4.120 0.000 0.000 0.276 219 V C 1.358 177.461 176.094 0.015 0.000 1.030 219 V CA 0.219 62.535 62.300 0.027 0.000 1.033 219 V CB 0.557 32.393 31.823 0.021 0.000 0.993 219 V HN 0.894 nan 8.190 nan 0.000 0.477 220 V N 1.991 121.910 119.914 0.009 0.000 3.635 220 V HA 0.778 4.898 4.120 0.000 0.000 0.266 220 V C 0.570 176.641 176.094 -0.039 0.000 1.316 220 V CA 0.676 62.961 62.300 -0.024 0.000 1.060 220 V CB 0.035 31.834 31.823 -0.041 0.000 0.820 220 V HN 0.882 nan 8.190 nan 0.000 0.447 221 A N -0.181 122.640 122.820 0.003 0.000 2.599 221 A HA 0.953 5.273 4.320 0.000 0.000 0.290 221 A C -0.934 176.693 177.584 0.073 0.000 1.101 221 A CA -0.210 51.843 52.037 0.027 0.000 0.674 221 A CB 1.314 20.326 19.000 0.020 0.000 1.277 221 A HN 1.461 nan 8.150 nan 0.000 0.419 222 A N 0.387 123.279 122.820 0.120 0.000 2.340 222 A HA 0.623 4.943 4.320 0.000 0.000 0.297 222 A C -1.108 176.596 177.584 0.200 0.000 1.195 222 A CA -0.378 51.742 52.037 0.137 0.000 0.769 222 A CB 0.628 19.674 19.000 0.078 0.000 1.163 222 A HN 1.655 nan 8.150 nan 0.000 0.472 223 L N 2.843 124.179 121.223 0.187 0.000 2.281 223 L HA 0.658 4.998 4.340 0.000 0.000 0.285 223 L C -0.287 176.704 176.870 0.203 0.000 1.074 223 L CA 0.975 55.919 54.840 0.173 0.000 0.817 223 L CB 1.020 43.157 42.059 0.131 0.000 1.168 223 L HN 0.623 nan 8.230 nan 0.000 0.434 224 T N 6.123 120.790 114.554 0.188 0.000 2.928 224 T HA 0.462 4.812 4.350 0.000 0.000 0.296 224 T C -0.442 174.349 174.700 0.153 0.000 1.000 224 T CA -0.511 61.715 62.100 0.209 0.000 0.989 224 T CB 1.065 70.123 68.868 0.317 0.000 1.005 224 T HN 0.387 nan 8.240 nan 0.000 0.442 225 L N 2.678 123.996 121.223 0.159 0.000 2.305 225 L HA 0.720 5.060 4.340 0.000 0.000 0.281 225 L C 0.825 177.844 176.870 0.248 0.000 1.085 225 L CA -0.490 54.441 54.840 0.151 0.000 0.813 225 L CB 0.939 43.059 42.059 0.102 0.000 1.157 225 L HN 0.788 nan 8.230 nan 0.000 0.436 226 G N 1.216 110.138 108.800 0.203 0.000 2.591 226 G HA2 0.760 4.720 3.960 0.000 0.000 0.306 226 G HA3 0.760 4.720 3.960 0.000 0.000 0.306 226 G C -0.713 174.306 174.900 0.199 0.000 1.334 226 G CA -0.300 44.878 45.100 0.129 0.000 0.981 226 G HN 0.872 nan 8.290 nan 0.000 0.491 227 G N 0.971 109.861 108.800 0.150 0.000 2.342 227 G HA2 0.678 4.638 3.960 0.000 0.000 0.297 227 G HA3 0.678 4.638 3.960 0.000 0.000 0.297 227 G C -3.389 171.637 174.900 0.210 0.000 1.313 227 G CA -0.717 44.557 45.100 0.290 0.000 0.830 227 G HN 0.572 nan 8.290 nan 0.000 0.506 228 P HA 0.221 nan 4.420 nan 0.000 0.276 228 P C 0.883 178.346 177.300 0.272 0.000 1.230 228 P CA 0.144 63.356 63.100 0.186 0.000 0.776 228 P CB 1.227 33.021 31.700 0.157 0.000 0.888 229 T N 2.418 117.069 114.554 0.161 0.000 2.803 229 T HA -0.126 4.224 4.350 0.000 0.000 0.269 229 T C 2.030 176.868 174.700 0.231 0.000 1.052 229 T CA 2.045 64.266 62.100 0.202 0.000 1.136 229 T CB -0.823 68.117 68.868 0.120 0.000 0.864 229 T HN 0.659 nan 8.240 nan 0.000 0.467 230 G N 1.041 109.941 108.800 0.167 0.000 2.498 230 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 230 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 230 G C 1.619 176.606 174.900 0.146 0.000 1.119 230 G CA 0.145 45.319 45.100 0.124 0.000 0.766 230 G HN 0.432 nan 8.290 nan 0.000 0.552 231 R N -0.991 119.656 120.500 0.245 0.000 2.300 231 R HA 0.160 4.500 4.340 0.000 0.000 0.199 231 R C 0.058 176.419 176.300 0.102 0.000 0.920 231 R CA -0.138 56.073 56.100 0.185 0.000 1.046 231 R CB 0.144 30.576 30.300 0.219 0.000 0.984 231 R HN 0.317 nan 8.270 nan 0.000 0.493 232 F N 1.671 121.681 119.950 0.100 0.000 2.753 232 F HA 0.108 4.635 4.527 0.000 0.000 0.314 232 F C 0.948 176.770 175.800 0.037 0.000 1.215 232 F CA -0.426 57.633 58.000 0.098 0.000 1.243 232 F CB 0.057 39.246 39.000 0.316 0.000 1.400 232 F HN -0.126 nan 8.300 nan 0.000 0.548 233 T N -3.992 110.578 114.554 0.027 0.000 2.862 233 T HA 0.442 4.792 4.350 0.000 0.000 0.276 233 T C 1.476 176.159 174.700 -0.028 0.000 0.974 233 T CA 0.059 62.159 62.100 -0.001 0.000 0.966 233 T CB 1.057 69.907 68.868 -0.030 0.000 1.072 233 T HN 0.322 nan 8.240 nan 0.000 0.538 234 E N -0.090 120.101 120.200 -0.015 0.000 2.085 234 E HA -0.096 4.254 4.350 0.000 0.000 0.194 234 E C 2.074 178.653 176.600 -0.035 0.000 0.994 234 E CA 2.365 58.760 56.400 -0.008 0.000 0.801 234 E CB -1.957 27.742 29.700 -0.002 0.000 0.743 234 E HN 0.959 nan 8.360 nan 0.000 0.453 235 D N -0.132 120.236 120.400 -0.054 0.000 2.269 235 D HA -0.021 4.619 4.640 0.000 0.000 0.208 235 D C 2.248 178.480 176.300 -0.114 0.000 0.963 235 D CA 1.073 55.033 54.000 -0.067 0.000 0.864 235 D CB -0.328 40.437 40.800 -0.058 0.000 0.936 235 D HN 0.475 nan 8.370 nan 0.000 0.505 236 R N -0.534 119.847 120.500 -0.200 0.000 2.195 236 R HA 0.081 4.421 4.340 0.000 0.000 0.197 236 R C 2.859 178.846 176.300 -0.522 0.000 0.990 236 R CA 1.191 57.063 56.100 -0.380 0.000 1.048 236 R CB 0.117 30.074 30.300 -0.571 0.000 0.997 236 R HN 0.487 nan 8.270 nan 0.000 0.502 237 T N -0.582 113.745 114.554 -0.378 0.000 2.867 237 T HA 0.009 4.359 4.350 0.000 0.000 0.268 237 T C -1.091 173.573 174.700 -0.061 0.000 1.057 237 T CA 0.518 62.467 62.100 -0.252 0.000 1.136 237 T CB -1.003 67.859 68.868 -0.009 0.000 0.874 237 T HN 0.019 nan 8.240 nan 0.000 0.466 238 P HA -0.124 nan 4.420 nan 0.000 0.216 238 P C 1.311 178.648 177.300 0.061 0.000 1.150 238 P CA 1.449 64.567 63.100 0.030 0.000 0.837 238 P CB -0.214 31.508 31.700 0.036 0.000 0.786 239 H N -1.851 117.204 119.070 -0.026 0.000 2.363 239 H HA -0.134 4.422 4.556 0.000 0.000 0.301 239 H C 1.713 177.111 175.328 0.117 0.000 1.074 239 H CA 1.517 57.580 56.048 0.026 0.000 1.354 239 H CB -0.762 29.010 29.762 0.018 0.000 1.397 239 H HN 0.003 nan 8.280 nan 0.000 0.516 240 Y N 0.393 120.612 120.300 -0.134 0.000 2.128 240 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 240 Y C 2.664 178.447 175.900 -0.195 0.000 1.154 240 Y CA 1.315 59.292 58.100 -0.205 0.000 1.149 240 Y CB -0.901 37.450 38.460 -0.182 0.000 0.976 240 Y HN 0.257 nan 8.280 nan 0.000 0.505 241 I N 0.271 120.869 120.570 0.046 0.000 2.179 241 I HA -0.315 3.855 4.170 0.000 0.000 0.242 241 I C 2.499 178.536 176.117 -0.134 0.000 1.088 241 I CA 1.996 63.270 61.300 -0.044 0.000 1.357 241 I CB -0.526 37.402 38.000 -0.120 0.000 1.051 241 I HN 0.291 nan 8.210 nan 0.000 0.409 242 E N 0.507 120.642 120.200 -0.108 0.000 2.150 242 E HA -0.217 4.133 4.350 0.000 0.000 0.193 242 E C 2.250 178.719 176.600 -0.220 0.000 0.985 242 E CA 1.644 57.968 56.400 -0.127 0.000 0.814 242 E CB -0.432 29.238 29.700 -0.051 0.000 0.752 242 E HN 0.511 nan 8.360 nan 0.000 0.466 243 C N 1.002 120.126 119.300 -0.293 0.000 2.486 243 C HA 0.011 4.472 4.460 0.000 0.000 0.279 243 C C 2.782 177.582 174.990 -0.317 0.000 1.302 243 C CA 1.151 59.985 59.018 -0.306 0.000 1.720 243 C CB -0.747 26.762 27.740 -0.385 0.000 2.030 243 C HN 0.575 nan 8.230 nan 0.000 0.490 244 T N 0.347 114.673 114.554 -0.379 0.000 2.821 244 T HA -0.166 4.184 4.350 0.000 0.000 0.267 244 T C 2.006 176.174 174.700 -0.886 0.000 1.046 244 T CA 1.052 62.852 62.100 -0.501 0.000 1.139 244 T CB -0.290 68.357 68.868 -0.368 0.000 0.871 244 T HN 0.531 nan 8.240 nan 0.000 0.454 245 R N 0.997 120.830 120.500 -1.111 0.000 2.083 245 R HA -0.084 4.257 4.340 0.000 0.000 0.237 245 R C 2.551 178.594 176.300 -0.428 0.000 1.137 245 R CA 1.581 57.078 56.100 -1.005 0.000 0.951 245 R CB -0.423 29.619 30.300 -0.431 0.000 0.851 245 R HN 0.393 nan 8.270 nan 0.000 0.434 246 A N 0.413 123.053 122.820 -0.300 0.000 1.929 246 A HA 0.010 4.330 4.320 0.000 0.000 0.216 246 A C 2.306 179.799 177.584 -0.152 0.000 1.176 246 A CA 1.328 53.264 52.037 -0.168 0.000 0.628 246 A CB -0.575 18.347 19.000 -0.131 0.000 0.816 246 A HN 0.517 nan 8.150 nan 0.000 0.444 247 A N 0.072 122.779 122.820 -0.189 0.000 1.902 247 A HA 0.145 4.465 4.320 0.000 0.000 0.217 247 A C 2.495 180.017 177.584 -0.103 0.000 1.181 247 A CA 2.110 54.066 52.037 -0.135 0.000 0.623 247 A CB -0.998 17.917 19.000 -0.142 0.000 0.818 247 A HN 0.998 nan 8.150 nan 0.000 0.443 248 A N -0.155 122.579 122.820 -0.144 0.000 1.877 248 A HA -0.180 4.140 4.320 0.000 0.000 0.216 248 A C 1.898 179.475 177.584 -0.012 0.000 1.186 248 A CA 1.679 53.686 52.037 -0.050 0.000 0.620 248 A CB -0.625 18.361 19.000 -0.023 0.000 0.822 248 A HN 0.628 nan 8.150 nan 0.000 0.443 249 E N -0.234 119.946 120.200 -0.033 0.000 2.070 249 E HA -0.244 4.106 4.350 0.000 0.000 0.197 249 E C 2.012 178.609 176.600 -0.006 0.000 1.004 249 E CA 1.634 58.030 56.400 -0.006 0.000 0.805 249 E CB -0.225 29.465 29.700 -0.018 0.000 0.744 249 E HN 0.752 nan 8.360 nan 0.000 0.451 250 E N 0.300 120.486 120.200 -0.023 0.000 2.106 250 E HA -0.149 4.201 4.350 0.000 0.000 0.192 250 E C 2.119 178.719 176.600 0.000 0.000 0.984 250 E CA 0.726 57.117 56.400 -0.015 0.000 0.806 250 E CB -0.020 29.663 29.700 -0.028 0.000 0.750 250 E HN 0.284 nan 8.360 nan 0.000 0.458 251 I N 0.641 121.214 120.570 0.005 0.000 2.233 251 I HA -0.225 3.945 4.170 0.000 0.000 0.243 251 I C 2.362 178.505 176.117 0.043 0.000 1.093 251 I CA 0.700 62.016 61.300 0.027 0.000 1.380 251 I CB -0.119 37.904 38.000 0.038 0.000 1.067 251 I HN -0.023 nan 8.210 nan 0.000 0.413 252 S N 0.833 116.559 115.700 0.043 0.000 2.374 252 S HA -0.226 4.244 4.470 0.000 0.000 0.227 252 S C 2.224 176.848 174.600 0.039 0.000 1.037 252 S CA 1.496 59.725 58.200 0.047 0.000 1.024 252 S CB -0.406 62.823 63.200 0.048 0.000 0.861 252 S HN 0.554 nan 8.310 nan 0.000 0.456 253 A N 1.048 123.885 122.820 0.028 0.000 1.930 253 A HA -0.005 4.315 4.320 0.000 0.000 0.217 253 A C 2.056 179.655 177.584 0.025 0.000 1.175 253 A CA 1.043 53.094 52.037 0.023 0.000 0.627 253 A CB -0.593 18.416 19.000 0.015 0.000 0.815 253 A HN 0.489 nan 8.150 nan 0.000 0.443 254 I N -1.061 119.525 120.570 0.026 0.000 2.202 254 I HA 0.085 4.255 4.170 0.000 0.000 0.242 254 I C 1.383 177.526 176.117 0.043 0.000 1.091 254 I CA 1.196 62.513 61.300 0.029 0.000 1.368 254 I CB -0.502 37.513 38.000 0.025 0.000 1.058 254 I HN 0.540 nan 8.210 nan 0.000 0.410 255 G N 0.651 109.486 108.800 0.057 0.000 2.629 255 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 255 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 255 G C -0.785 174.180 174.900 0.109 0.000 1.232 255 G CA -0.898 44.245 45.100 0.073 0.000 0.803 255 G HN 0.140 nan 8.290 nan 0.000 0.638 256 L N 2.241 123.543 121.223 0.132 0.000 2.594 256 L HA 0.309 4.649 4.340 0.000 0.000 0.245 256 L C -1.007 175.978 176.870 0.191 0.000 1.460 256 L CA -1.536 53.437 54.840 0.222 0.000 0.865 256 L CB 1.715 43.910 42.059 0.226 0.000 1.131 256 L HN 0.510 nan 8.230 nan 0.000 0.506 257 P HA -0.136 nan 4.420 nan 0.000 0.218 257 P C 1.436 178.810 177.300 0.124 0.000 1.149 257 P CA 1.151 64.323 63.100 0.119 0.000 0.817 257 P CB 0.338 32.099 31.700 0.101 0.000 0.785 258 G N -0.243 108.698 108.800 0.235 0.000 2.708 258 G HA2 -0.074 3.886 3.960 0.000 0.000 0.210 258 G HA3 -0.074 3.886 3.960 0.000 0.000 0.210 258 G C 1.398 176.279 174.900 -0.032 0.000 1.141 258 G CA 0.163 45.394 45.100 0.219 0.000 0.788 258 G HN 0.272 nan 8.290 nan 0.000 0.531 259 L N -0.548 120.606 121.223 -0.115 0.000 2.609 259 L HA 0.249 4.589 4.340 0.000 0.000 0.230 259 L C 1.773 178.582 176.870 -0.102 0.000 1.087 259 L CA 0.199 54.897 54.840 -0.236 0.000 0.874 259 L CB -0.675 41.177 42.059 -0.346 0.000 1.114 259 L HN 0.250 nan 8.230 nan 0.000 0.488 260 D N 0.000 120.380 120.400 -0.034 0.000 6.856 260 D HA 0.000 4.640 4.640 0.000 0.000 0.175 260 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 260 D CB 0.000 40.816 40.800 0.026 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683