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 2w49_1_K DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.130 4.350 0.025 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.705 59.067 56.400 -0.063 0.000 0.902 2 E CB -0.203 29.463 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.152 118.211 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.668 4.640 0.025 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.488 40.225 40.800 -0.145 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.137 4.350 0.025 0.000 0.194 4 E C 1.351 177.999 176.600 0.079 0.000 0.994 4 E CA 2.195 58.635 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.976 112.611 114.554 0.056 0.000 2.851 5 T HA -0.034 4.331 4.350 0.025 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.442 63.579 62.100 0.063 0.000 1.140 5 T CB -0.624 68.246 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.751 4.350 0.025 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.504 62.732 62.100 0.214 0.000 1.119 6 T CB -0.459 68.358 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.913 4.320 0.025 0.000 0.262 7 A C 0.060 177.756 177.584 0.188 0.000 1.113 7 A CA -0.391 51.746 52.037 0.167 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.655 121.223 0.099 0.000 2.344 8 L HA 0.635 4.990 4.340 0.025 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.900 53.926 54.840 -0.023 0.000 0.807 8 L CB 1.704 43.708 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.269 121.175 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.374 4.120 0.025 0.000 0.295 9 V C -0.814 175.358 176.094 0.130 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.410 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.774 119.300 0.088 0.000 2.316 10 C HA 0.653 5.127 4.460 0.025 0.000 0.324 10 C C -0.524 174.555 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.143 0.000 1.450 10 C CB 0.259 28.035 27.740 0.059 0.000 2.123 10 C HN 0.952 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.338 120.400 0.218 0.000 2.412 11 D HA 0.269 4.924 4.640 0.025 0.000 0.224 11 D C -0.291 176.060 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.166 0.000 0.850 11 D CB 0.542 41.494 40.800 0.255 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.185 4.740 0.025 0.000 0.257 12 N C 0.176 175.682 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.830 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.240 3.960 0.025 0.000 0.307 13 G HA3 0.265 4.240 3.960 0.025 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.815 114.879 115.700 -0.010 0.000 2.406 14 S HA 0.007 4.492 4.470 0.025 0.000 0.228 14 S C 2.064 176.700 174.600 0.060 0.000 1.020 14 S CA 1.436 59.635 58.200 -0.003 0.000 0.965 14 S CB 0.052 63.233 63.200 -0.031 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.071 108.898 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.338 3.960 0.025 0.000 0.201 15 G HA3 0.363 4.338 3.960 0.025 0.000 0.201 15 G C 0.024 174.931 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.206 122.405 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.994 4.340 0.025 0.000 0.269 16 L C -0.356 176.390 176.870 -0.208 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.816 43.845 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.169 121.822 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.638 4.120 0.025 0.000 0.292 17 V C -0.179 175.709 176.094 -0.344 0.000 1.045 17 V CA -0.821 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.800 33.048 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.946 123.246 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.214 4.320 0.025 0.000 0.259 18 K C -0.479 176.038 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.295 4.320 0.025 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.324 107.491 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.478 3.960 0.025 0.000 0.283 20 G HA3 0.503 4.478 3.960 0.025 0.000 0.283 20 G C -1.665 173.145 174.900 -0.150 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.700 5.242 4.527 0.025 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.065 41.144 39.000 0.132 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.978 124.922 122.820 0.207 0.000 2.520 22 A HA 0.463 4.798 4.320 0.025 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.933 53.003 52.037 0.055 0.000 0.761 22 A CB -0.675 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.209 111.066 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.805 3.960 0.025 0.000 0.202 23 G HA3 -0.169 3.805 3.960 0.025 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.413 121.966 120.400 0.255 0.000 2.364 24 D HA 0.251 4.906 4.640 0.025 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.157 54.321 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.831 4.640 0.025 0.000 0.208 25 D C 0.178 176.617 176.300 0.232 0.000 0.984 25 D CA 0.488 54.606 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.925 122.820 0.123 0.000 2.606 26 A HA 0.504 4.839 4.320 0.025 0.000 0.293 26 A C -2.714 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.177 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.557 20.481 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.634 31.700 -1.597 0.000 0.810 28 R N 3.295 123.526 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.467 4.340 0.025 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.088 57.086 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.002 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.970 4.320 0.025 0.000 0.299 29 A C -1.544 176.040 177.584 0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.911 20.964 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.734 122.714 119.914 0.110 0.000 2.623 30 V HA 0.817 4.952 4.120 0.025 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.519 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.367 4.527 0.024 0.000 0.309 31 F C -3.137 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.420 55.570 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.259 176.997 177.300 -0.074 0.000 1.209 32 P CA 0.014 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.412 33.102 31.700 -0.017 0.000 0.876 33 S N 2.339 117.931 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.746 4.470 0.025 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.856 4.170 0.025 0.000 0.310 34 I C -0.475 175.509 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.438 39.173 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.556 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.762 4.120 0.025 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.680 3.960 0.025 0.000 0.326 36 G HA3 0.705 4.680 3.960 0.025 0.000 0.326 36 G C -0.829 174.109 174.900 0.062 0.000 1.127 36 G CA -0.680 44.428 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.272 122.794 120.500 0.037 0.000 2.435 37 R HA 0.438 4.793 4.340 0.025 0.000 0.308 37 R C -2.455 173.867 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.894 32.195 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.016 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.120 63.251 63.100 0.051 0.000 0.763 38 P CB 0.778 32.540 31.700 0.105 0.000 0.790 39 R N 2.024 122.480 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.286 4.340 0.025 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.054 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.139 117.941 119.070 0.017 0.000 2.928 40 H HA 0.237 4.807 4.556 0.023 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.942 4.340 0.025 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.264 108.574 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.376 3.960 0.025 0.000 0.293 42 G HA3 0.401 4.376 3.960 0.025 0.000 0.293 42 G C -1.407 173.527 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.651 nan 8.290 nan 0.000 0.535 43 V N -2.784 117.158 119.914 0.047 0.000 3.130 43 V HA 0.901 5.036 4.120 0.025 0.000 0.310 43 V C 0.020 176.143 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.110 119.600 0.061 0.000 2.291 44 M HA 0.458 4.953 4.480 0.025 0.000 0.324 44 M C -0.039 176.283 176.300 0.035 0.000 1.148 44 M CA -0.652 54.676 55.300 0.047 0.000 1.104 44 M CB 1.330 33.966 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.506 122.436 119.914 0.025 0.000 2.434 45 V HA 0.257 4.392 4.120 0.025 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.684 63.996 62.300 0.020 0.000 1.089 45 V CB -0.347 31.484 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.739 3.960 0.025 0.000 0.235 46 G HA3 -0.236 3.739 3.960 0.025 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.998 120.614 119.600 0.027 0.000 2.494 47 M HA 0.682 5.177 4.480 0.025 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.494 55.811 55.300 0.028 0.000 0.982 47 M CB 1.421 34.048 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.104 108.703 108.800 0.011 0.000 2.522 48 G HA2 0.321 4.295 3.960 0.025 0.000 0.304 48 G HA3 0.321 4.295 3.960 0.025 0.000 0.304 48 G C -0.816 174.087 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.211 120.011 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.426 4.340 0.025 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.704 123.072 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.424 4.320 0.025 0.000 0.255 50 K C 0.434 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.308 33.585 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.610 4.640 0.025 0.000 0.207 51 D C 0.272 176.520 176.300 -0.086 0.000 0.966 51 D CA 0.345 54.294 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.770 113.820 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.019 4.470 0.025 0.000 0.269 52 S C -2.244 172.198 174.600 -0.263 0.000 1.153 52 S CA -0.728 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.290 4.550 0.027 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.871 121.750 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.931 4.120 0.025 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.914 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.936 112.670 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.683 3.960 0.025 0.000 0.274 55 G HA3 -0.291 3.683 3.960 0.025 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.765 4.640 0.025 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.317 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.159 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.226 4.350 0.025 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.165 4.320 0.025 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.049 53.019 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.534 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.239 4.340 0.025 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.428 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.345 115.309 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.362 4.470 0.025 0.000 0.231 60 S C 1.260 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.157 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.567 4.320 0.025 0.000 0.210 61 K C 1.687 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.285 4.340 0.025 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.451 111.232 108.800 -0.032 0.000 2.448 63 G HA2 -0.174 3.801 3.960 0.025 0.000 0.219 63 G HA3 -0.174 3.801 3.960 0.025 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.923 46.019 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.187 118.382 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.675 4.170 0.025 0.000 0.337 64 I C -0.147 175.988 176.117 0.029 0.000 1.359 64 I CA -0.386 60.943 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.583 121.801 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.998 4.340 0.025 0.000 0.261 65 L C -0.285 176.576 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.033 44.080 42.059 -0.020 0.000 1.366 65 L HN 0.033 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.383 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.925 4.350 0.025 0.000 0.290 66 T C -0.230 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.461 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.542 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.836 4.340 0.025 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.888 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.970 123.330 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.716 4.320 0.025 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.739 4.550 0.026 0.000 0.344 69 Y C -1.667 174.145 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.925 39.314 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.229 176.950 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.204 120.692 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.350 4.170 0.025 0.000 0.280 71 I C 0.257 176.308 176.117 -0.109 0.000 1.027 71 I CA -0.567 60.650 61.300 -0.138 0.000 1.161 71 I CB 1.240 39.163 38.000 -0.129 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.020 126.145 120.200 -0.124 0.000 2.115 72 E HA 0.184 4.549 4.350 0.025 0.000 0.282 72 E C -0.397 176.136 176.600 -0.112 0.000 0.987 72 E CA -0.402 55.886 56.400 -0.187 0.000 0.797 72 E CB 0.534 30.148 29.700 -0.144 0.000 1.086 72 E HN 0.466 nan 8.360 nan 0.000 0.397 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.350 4.556 0.023 0.000 0.298 73 H C 1.080 176.409 175.328 0.002 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.662 3.960 0.025 0.000 0.251 74 G HA3 -0.313 3.662 3.960 0.025 0.000 0.251 74 G C 0.274 175.199 174.900 0.042 0.000 0.998 74 G CA 0.275 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.628 122.217 120.570 0.032 0.000 2.385 75 I HA 0.441 4.625 4.170 0.025 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.636 126.083 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.209 4.170 0.025 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.407 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.526 37.943 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.404 4.350 0.025 0.000 0.250 77 T C 0.600 175.147 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.984 4.740 0.025 0.000 0.267 78 N C -0.593 174.736 175.510 -0.300 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.354 122.648 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.710 4.660 0.028 0.000 0.264 79 W C 1.978 178.502 176.519 0.008 0.000 1.264 79 W CA 0.113 57.461 57.345 0.004 0.000 1.306 79 W CB 0.230 29.722 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.625 121.119 120.400 0.157 0.000 2.091 80 D HA -0.181 4.474 4.640 0.025 0.000 0.199 80 D C 1.077 177.400 176.300 0.039 0.000 0.980 80 D CA 1.538 55.599 54.000 0.102 0.000 0.831 80 D CB -0.210 40.634 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.015 120.372 120.400 -0.022 0.000 2.264 81 D HA -0.106 4.549 4.640 0.025 0.000 0.208 81 D C 1.897 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.487 54.441 54.000 -0.077 0.000 0.864 81 D CB -0.180 40.560 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.448 4.480 0.025 0.000 0.264 82 M C 1.879 177.929 176.300 -0.415 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.233 119.969 120.200 0.004 0.000 2.160 83 E HA -0.259 4.106 4.350 0.025 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.353 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.165 0.000 2.002 84 K HA -0.121 4.214 4.320 0.025 0.000 0.209 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.613 57.985 56.287 0.142 0.000 0.930 84 K CB -0.127 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.305 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.899 4.170 0.025 0.000 0.248 85 I C 2.083 178.252 176.117 0.086 0.000 1.115 85 I CA 0.951 62.257 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.843 122.154 121.300 0.017 0.000 2.355 86 W HA -0.204 4.472 4.660 0.028 0.000 0.309 86 W C 2.680 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.625 58.763 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.321 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.338 0.000 2.319 87 H HA -0.265 4.306 4.556 0.025 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.452 4.556 0.026 0.000 0.299 88 H C 2.049 177.422 175.328 0.074 0.000 1.097 88 H CA 2.347 58.524 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.654 114.554 0.028 0.000 2.737 89 T HA -0.124 4.241 4.350 0.025 0.000 0.265 89 T C 1.657 176.247 174.700 -0.182 0.000 1.038 89 T CA 1.482 63.545 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.352 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.629 4.527 0.026 0.000 0.295 90 F C 2.245 177.838 175.800 -0.344 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.300 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.103 120.224 120.300 0.045 0.000 2.337 91 Y HA -0.048 4.516 4.550 0.024 0.000 0.293 91 Y C 1.828 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.257 59.348 58.100 -0.015 0.000 1.201 91 Y CB -0.868 37.560 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.271 117.420 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.705 4.740 0.025 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.253 121.239 120.200 -0.357 0.000 2.015 93 E HA -0.011 4.353 4.350 0.025 0.000 0.191 93 E C 1.797 178.338 176.600 -0.099 0.000 0.991 93 E CA 0.928 57.171 56.400 -0.262 0.000 0.802 93 E CB -0.079 29.435 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.063 0.000 2.529 94 L HA 0.191 4.546 4.340 0.025 0.000 0.223 94 L C 0.555 177.469 176.870 0.075 0.000 1.113 94 L CA -0.001 54.848 54.840 0.015 0.000 0.861 94 L CB -0.009 41.991 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.078 120.439 120.500 0.030 0.000 3.758 95 R HA -0.152 4.203 4.340 0.025 0.000 0.299 95 R C -0.027 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.299 28.035 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.987 116.933 119.914 0.011 0.000 2.973 96 V HA 0.843 4.977 4.120 0.025 0.000 0.314 96 V C 0.653 176.692 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.283 126.098 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.024 4.320 0.025 0.000 0.298 97 A C -1.083 176.411 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.435 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.161 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.226 0.000 0.787 99 E N 1.064 121.194 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.223 4.350 0.025 0.000 0.201 99 E C 1.071 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.714 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.875 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.428 4.350 0.025 0.000 0.211 100 E C -0.534 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.176 0.000 1.119 100 E CB -0.121 29.469 29.700 -0.183 0.000 1.046 100 E HN 0.198 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.979 4.556 0.025 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.716 54.225 56.048 -0.178 0.000 1.216 101 H CB 2.314 31.983 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.103 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.106 0.000 0.881 103 T N 3.553 118.048 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.779 4.350 0.025 0.000 0.297 103 T C -0.385 174.492 174.700 0.295 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.217 69.039 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.983 4.340 0.025 0.000 0.289 104 L C -1.040 175.888 176.870 0.098 0.000 1.044 104 L CA -0.538 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.543 124.815 121.223 0.082 0.000 2.331 105 L HA 0.688 5.043 4.340 0.025 0.000 0.268 105 L C 0.119 177.013 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.148 112.441 114.554 0.059 0.000 2.908 106 T HA 0.646 5.011 4.350 0.025 0.000 0.290 106 T C -0.724 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.301 120.200 0.033 0.000 2.393 107 E HA 0.733 5.098 4.350 0.025 0.000 0.265 107 E C -0.607 175.998 176.600 0.007 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.677 31.410 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 1.000 123.826 122.820 0.009 0.000 2.287 108 A HA 0.382 4.717 4.320 0.025 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.356 50.655 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.863 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.629 0.000 0.794 110 L N -2.402 118.796 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.629 4.340 0.025 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.409 41.666 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.018 118.700 0.042 0.000 2.440 111 N HA 0.084 4.839 4.740 0.025 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.019 52.077 53.050 0.076 0.000 0.909 111 N CB 0.592 39.127 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.069 0.000 1.183 112 P CA 0.100 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.222 31.700 0.090 0.000 0.785 113 K N 2.953 123.369 120.400 0.026 0.000 2.144 113 K HA -0.277 4.057 4.320 0.025 0.000 0.209 113 K C 1.804 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.070 58.263 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.172 4.320 0.025 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.594 53.579 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.453 118.295 118.700 0.079 0.000 2.171 115 N HA -0.091 4.664 4.740 0.025 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.521 53.050 0.234 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.054 4.301 4.340 0.025 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.305 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.040 120.188 120.200 0.047 0.000 2.110 117 E HA -0.218 4.147 4.350 0.025 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.475 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.239 4.320 0.025 0.000 0.205 118 K C 2.173 178.676 176.600 -0.161 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.456 4.480 0.025 0.000 0.263 119 M C 1.022 177.338 176.300 0.026 0.000 1.071 119 M CA 1.666 57.127 55.300 0.269 0.000 1.096 119 M CB -0.476 32.407 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.670 115.215 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.267 4.350 0.025 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.301 63.333 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.977 120.759 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.235 4.340 0.025 0.000 0.206 121 Q C 2.202 178.227 176.000 0.041 0.000 0.989 121 Q CA 1.647 57.479 55.803 0.048 0.000 0.853 121 Q CB -0.438 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.051 120.656 120.570 0.059 0.000 2.500 122 I HA -0.237 3.948 4.170 0.025 0.000 0.252 122 I C 2.445 178.647 176.117 0.142 0.000 1.142 122 I CA 0.404 61.782 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.322 0.000 1.093 122 I HN 0.185 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.340 4.480 0.025 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.108 0.000 2.163 124 F HA -0.093 4.449 4.527 0.025 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.132 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.709 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.039 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.298 4.350 0.025 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.453 4.350 0.025 0.000 0.249 126 T C 1.284 175.851 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.849 121.858 119.950 0.099 0.000 2.717 127 F HA 0.399 4.941 4.527 0.024 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.644 57.384 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.167 0.000 2.738 128 N HA -0.180 4.575 4.740 0.025 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.040 117.892 119.914 0.031 0.000 2.881 129 V HA 0.422 4.557 4.120 0.025 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.239 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.124 65.246 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.082 0.000 0.788 131 A N -1.398 121.472 122.820 0.083 0.000 2.612 131 A HA 0.738 5.073 4.320 0.025 0.000 0.293 131 A C -0.733 176.889 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.455 119.320 119.600 0.292 0.000 3.079 132 M HA 0.931 5.426 4.480 0.025 0.000 0.277 132 M C -1.068 175.589 176.300 0.596 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.197 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.629 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.213 4.550 0.025 0.000 0.322 133 Y C -2.364 173.580 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.181 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.710 125.382 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.954 4.120 0.025 0.000 0.285 134 V C 0.032 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.928 32.668 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.166 4.320 0.025 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.225 121.768 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.245 4.170 0.025 0.000 0.290 136 I C 1.433 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.281 61.300 -0.051 0.000 1.348 136 I CB 1.321 39.279 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.136 4.340 0.025 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.002 57.793 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.138 4.320 0.025 0.000 0.221 138 A C 2.331 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.663 53.680 52.037 -0.034 0.000 0.645 138 A CB -0.835 18.126 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.220 119.679 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.911 4.120 0.025 0.000 0.248 139 V C 2.472 178.588 176.094 0.037 0.000 1.051 139 V CA 1.868 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.153 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.687 120.556 121.223 0.034 0.000 2.156 140 L HA -0.079 4.275 4.340 0.025 0.000 0.208 140 L C 2.593 179.516 176.870 0.088 0.000 1.095 140 L CA 1.094 55.979 54.840 0.075 0.000 0.770 140 L CB -0.559 41.515 42.059 0.025 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.200 115.932 115.700 0.054 0.000 2.368 141 S HA -0.161 4.324 4.470 0.025 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.177 59.404 58.200 0.044 0.000 0.999 141 S CB -0.237 62.982 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.546 121.799 121.223 0.049 0.000 2.012 142 L HA -0.108 4.247 4.340 0.025 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.788 56.656 54.840 0.045 0.000 0.748 142 L CB -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.306 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.419 4.550 0.024 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.227 4.320 0.025 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.462 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.820 113.811 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.908 4.470 0.025 0.000 0.236 145 S C 1.333 175.876 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.544 62.634 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.086 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.622 3.960 0.025 0.000 0.229 146 G HA3 -0.353 3.622 3.960 0.025 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.178 45.181 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.433 120.912 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.022 4.340 0.025 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.595 56.699 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.499 nan 8.270 nan 0.000 0.600 148 T N -3.820 110.745 114.554 0.018 0.000 2.975 148 T HA 0.166 4.531 4.350 0.025 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.909 62.100 0.000 0.000 0.911 148 T CB 0.394 69.249 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.121 115.624 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.115 4.350 0.025 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.336 61.704 62.100 -0.100 0.000 0.982 149 T CB 1.832 70.578 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.202 109.997 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.462 3.960 0.025 0.000 0.294 150 G HA3 0.487 4.462 3.960 0.025 0.000 0.294 150 G C -2.198 172.696 174.900 -0.010 0.000 1.300 150 G CA -0.766 44.333 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.432 120.992 120.570 -0.017 0.000 2.466 151 I HA 0.655 4.840 4.170 0.025 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.065 60.216 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.790 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.407 4.120 0.025 0.000 0.278 152 V C -0.114 175.987 176.094 0.011 0.000 1.037 152 V CA -0.583 61.717 62.300 0.001 0.000 0.900 152 V CB 1.490 33.312 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.914 126.151 121.223 0.023 0.000 2.255 153 L HA 0.585 4.940 4.340 0.025 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.267 55.127 54.840 0.032 0.000 0.816 153 L CB 0.914 42.996 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.050 0.000 2.308 154 D HA 0.503 5.158 4.640 0.025 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.702 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.660 115.700 0.029 0.000 2.750 155 S HA 0.683 5.168 4.470 0.025 0.000 0.276 155 S C 0.001 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.010 0.000 1.047 155 S CB 0.737 63.933 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.239 3.960 0.025 0.000 0.194 156 G HA3 0.264 4.239 3.960 0.025 0.000 0.194 156 G C 0.247 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.816 4.640 0.025 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.270 4.245 3.960 0.025 0.000 0.206 158 G HA3 0.270 4.245 3.960 0.025 0.000 0.206 158 G C 0.086 175.106 174.900 0.201 0.000 1.115 158 G CA 0.387 45.510 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.439 118.538 119.914 0.105 0.000 2.914 159 V HA 0.788 4.923 4.120 0.025 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.503 115.958 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.120 4.350 0.025 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.184 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.669 119.718 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.085 4.556 0.026 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.589 119.361 118.700 0.120 0.000 2.448 162 N HA 0.444 5.198 4.740 0.025 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.499 52.571 53.050 0.034 0.000 0.898 162 N CB 2.342 40.829 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.152 123.046 119.914 -0.033 0.000 2.357 163 V HA 0.460 4.595 4.120 0.025 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.477 33.233 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.428 nan 4.420 nan 0.000 0.276 164 P C -0.665 176.584 177.300 -0.085 0.000 1.243 164 P CA 0.069 63.118 63.100 -0.086 0.000 0.768 164 P CB 0.684 32.322 31.700 -0.103 0.000 0.856 165 I N 3.891 124.439 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.554 4.170 0.025 0.000 0.291 165 I C -0.815 175.340 176.117 0.062 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.629 39.609 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.547 125.856 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.853 4.550 0.024 0.000 0.331 166 Y C 0.358 176.311 175.900 0.088 0.000 0.962 166 Y CA -0.601 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.208 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.079 4.350 0.025 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.225 0.000 1.254 167 E HN 1.231 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.604 3.960 0.025 0.000 0.226 168 G HA3 -0.371 3.604 3.960 0.025 0.000 0.226 168 G C -0.125 174.831 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.769 123.084 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.243 4.550 0.026 0.000 0.347 169 Y C 0.556 176.477 175.900 0.035 0.000 0.976 169 Y CA -0.740 57.381 58.100 0.034 0.000 1.190 169 Y CB 0.456 38.953 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.031 129.613 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.617 4.320 0.025 0.000 0.242 170 A C -0.534 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.347 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.904 126.819 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.576 4.340 0.025 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.919 42.774 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.806 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.340 119.070 -0.021 0.000 2.553 173 H HA 0.464 5.035 4.556 0.025 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.609 4.320 0.025 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.342 122.823 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.249 4.170 0.025 0.000 0.286 175 I C -0.096 176.014 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.031 61.300 -0.072 0.000 1.429 175 I CB 0.553 38.509 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.016 126.631 119.600 0.024 0.000 2.464 176 M HA 0.474 4.969 4.480 0.025 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.720 55.300 0.007 0.000 0.913 176 M CB 2.246 34.832 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.376 122.831 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.085 4.340 0.025 0.000 0.301 177 R C -2.104 174.053 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.670 31.809 30.300 -0.269 0.000 1.170 177 R HN 0.643 nan 8.270 nan 0.000 0.446 178 L N 4.251 125.309 121.223 -0.276 0.000 2.372 178 L HA 0.385 4.740 4.340 0.025 0.000 0.273 178 L C -1.192 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.747 43.712 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.840 126.076 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.947 4.640 0.025 0.000 0.231 179 D C -0.686 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.279 54.000 -0.340 0.000 1.024 179 D CB -0.404 40.056 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.691 119.462 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.219 4.340 0.025 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.567 43.568 42.059 -0.098 0.000 1.248 180 L HN -0.060 nan 8.230 nan 0.000 0.404 181 A N 2.576 125.385 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.164 4.320 0.025 0.000 0.282 181 A C 0.982 178.580 177.584 0.024 0.000 1.218 181 A CA -0.126 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.034 19.038 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.512 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.800 3.960 0.025 0.000 0.220 182 G HA3 -0.175 3.800 3.960 0.025 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.419 120.924 120.500 0.007 0.000 2.062 183 R HA -0.063 4.292 4.340 0.025 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.842 57.931 56.100 -0.018 0.000 0.948 183 R CB -0.338 29.922 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.468 4.640 0.025 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.070 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.270 4.340 0.025 0.000 0.212 185 L C 2.265 179.202 176.870 0.113 0.000 1.105 185 L CA 1.539 56.443 54.840 0.106 0.000 0.775 185 L CB -0.766 41.367 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.415 113.176 114.554 0.062 0.000 2.942 186 T HA -0.097 4.268 4.350 0.025 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.178 63.284 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.022 120.389 120.400 0.020 0.000 2.234 187 D HA 0.019 4.674 4.640 0.025 0.000 0.205 187 D C 1.439 177.768 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.855 187 D CB -0.170 40.641 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.003 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.529 4.550 0.020 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.664 58.755 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.251 121.385 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.171 4.340 0.025 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.224 56.915 54.840 -0.248 0.000 0.747 189 L CB -1.076 40.898 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.195 4.480 0.025 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.242 4.320 0.025 0.000 0.208 191 K C 1.671 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.279 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.132 4.170 0.025 0.000 0.266 192 I C 1.655 177.711 176.117 -0.102 0.000 1.257 192 I CA 0.817 61.956 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.094 nan 8.210 nan 0.000 0.467 193 L N 1.451 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.380 4.340 0.025 0.000 0.211 193 L C 2.639 179.764 176.870 0.426 0.000 1.075 193 L CA 2.026 56.998 54.840 0.221 0.000 0.830 193 L CB -0.517 41.627 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.105 114.554 0.330 0.000 2.904 194 T HA -0.186 4.178 4.350 0.025 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.273 63.513 62.100 0.234 0.000 1.137 194 T CB -0.380 68.595 68.868 0.178 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.258 4.350 0.025 0.000 0.194 195 E C 2.314 178.864 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.040 4.314 4.340 0.025 0.000 0.199 196 R C 0.210 176.278 176.300 -0.387 0.000 1.018 196 R CA 0.957 56.959 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.030 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.449 109.045 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.746 3.960 0.025 0.000 0.234 197 G HA3 -0.228 3.746 3.960 0.025 0.000 0.234 197 G C -0.961 173.613 174.900 -0.543 0.000 1.135 197 G CA -0.352 44.521 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.396 4.550 0.016 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.347 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.258 0.000 1.079 198 Y CB 1.960 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.589 5.074 4.470 0.025 0.000 0.278 199 S C -1.995 172.208 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.032 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.417 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.001 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.660 57.337 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.416 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.225 4.120 0.025 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.689 63.011 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.266 112.313 114.554 0.041 0.000 2.788 202 T HA 0.159 4.524 4.350 0.025 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.636 62.758 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.148 114.428 114.554 0.036 0.000 2.962 203 T HA 0.043 4.408 4.350 0.025 0.000 0.270 203 T C 1.940 176.663 174.700 0.038 0.000 1.088 203 T CA 1.034 63.154 62.100 0.034 0.000 1.127 203 T CB -0.989 67.891 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.462 123.306 122.820 0.040 0.000 2.206 204 A HA 0.088 4.422 4.320 0.025 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.649 52.714 52.037 0.046 0.000 0.761 204 A CB -0.093 18.930 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.122 120.200 0.099 0.000 2.110 205 E HA -0.054 4.311 4.350 0.025 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.107 0.000 2.136 206 R HA -0.232 4.123 4.340 0.025 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.547 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.187 4.350 0.025 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.052 4.170 0.025 0.000 0.268 208 I C 1.998 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.448 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.867 4.120 0.025 0.000 0.250 209 V C 2.566 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.023 64.075 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.170 4.185 4.340 0.025 0.000 0.231 210 R C 2.147 178.403 176.300 -0.073 0.000 1.119 210 R CA 1.842 57.889 56.100 -0.088 0.000 0.970 210 R CB -0.466 29.804 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.580 4.640 0.025 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.988 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.971 4.170 0.025 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.285 4.049 4.320 0.025 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.180 58.502 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.085 0.000 2.031 214 E HA -0.183 4.182 4.350 0.025 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.518 57.966 56.400 0.080 0.000 0.800 214 E CB 0.020 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.359 120.826 120.400 0.112 0.000 2.025 215 K HA -0.049 4.286 4.320 0.025 0.000 0.207 215 K C 2.144 178.860 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.027 32.635 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.258 121.579 121.223 0.164 0.000 2.513 216 L HA 0.103 4.457 4.340 0.025 0.000 0.222 216 L C 0.848 177.836 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.139 0.000 0.857 216 L CB 0.268 42.361 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.269 4.744 4.460 0.025 0.000 0.417 217 C C -0.008 175.384 174.990 0.670 0.000 1.304 217 C CA -0.136 59.105 59.018 0.372 0.000 2.035 217 C CB -0.394 27.507 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.623 121.051 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.149 4.550 0.024 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.125 57.112 58.100 0.229 0.000 1.051 218 Y CB 1.482 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.719 122.769 119.914 0.226 0.000 2.349 219 V HA 0.669 4.804 4.120 0.025 0.000 0.284 219 V C -0.088 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.061 61.325 62.300 0.143 0.000 0.826 219 V CB 0.867 32.815 31.823 0.208 0.000 1.009 219 V HN 0.866 nan 8.190 nan 0.000 0.431 220 A N 6.049 128.384 122.820 -0.809 0.000 2.354 220 A HA 0.804 5.138 4.320 0.025 0.000 0.269 220 A C -0.138 176.744 177.584 -1.170 0.000 1.109 220 A CA -0.425 51.075 52.037 -0.895 0.000 0.800 220 A CB 0.444 18.955 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.758 121.223 -0.608 0.000 2.292 221 L HA 0.648 5.003 4.340 0.025 0.000 0.284 221 L C -0.028 176.622 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.397 4.640 0.025 0.000 0.239 222 D C 0.139 176.351 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.641 40.080 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.702 120.548 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.578 4.527 0.028 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.362 59.257 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.160 4.350 0.025 0.000 0.195 224 E C 0.816 177.450 176.600 0.058 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.011 4.743 4.740 0.025 0.000 0.269 225 N C 0.077 175.573 175.510 -0.024 0.000 1.204 225 N CA 0.177 53.229 53.050 0.003 0.000 0.947 225 N CB 0.910 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.135 120.046 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.574 4.350 0.025 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.511 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.512 120.266 119.600 0.256 0.000 2.099 227 M HA 0.054 4.548 4.480 0.025 0.000 0.262 227 M C 2.250 178.659 176.300 0.181 0.000 1.067 227 M CA 1.671 57.173 55.300 0.336 0.000 1.124 227 M CB -1.247 31.510 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.489 123.377 122.820 0.114 0.000 1.892 228 A HA -0.188 4.147 4.320 0.025 0.000 0.218 228 A C 2.291 179.916 177.584 0.070 0.000 1.188 228 A CA 2.630 54.710 52.037 0.072 0.000 0.631 228 A CB -1.329 17.699 19.000 0.047 0.000 0.822 228 A HN 0.574 nan 8.150 nan 0.000 0.447 229 T N 0.420 115.018 114.554 0.073 0.000 2.746 229 T HA -0.030 4.335 4.350 0.025 0.000 0.267 229 T C 2.152 176.910 174.700 0.096 0.000 1.039 229 T CA 1.599 63.740 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.800 124.711 122.820 0.151 0.000 1.917 230 A HA 0.072 4.407 4.320 0.025 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.009 54.136 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.635 122.229 122.820 0.073 0.000 1.877 231 A HA -0.057 4.278 4.320 0.025 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.978 54.042 52.037 0.046 0.000 0.620 231 A CB -0.908 18.118 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.136 115.586 115.700 0.037 0.000 2.442 232 S HA -0.004 4.481 4.470 0.025 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.930 117.652 115.700 0.037 0.000 3.310 233 S HA -0.120 4.365 4.470 0.025 0.000 0.431 233 S C 0.414 175.032 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.411 115.700 0.039 0.000 2.671 234 S HA 0.645 5.130 4.470 0.025 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.264 57.957 58.200 0.035 0.000 1.004 234 S CB 1.119 64.343 63.200 0.039 0.000 1.077 234 S HN 1.165 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.673 4.470 0.025 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.286 61.928 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.112 119.134 121.223 0.040 0.000 2.354 236 L HA 0.392 4.747 4.340 0.025 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.467 120.200 0.027 0.000 2.459 237 E HA 0.027 4.392 4.350 0.025 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.632 30.347 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.711 121.118 120.400 0.012 0.000 2.656 238 K HA 0.199 4.534 4.320 0.025 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.147 56.287 0.019 0.000 0.880 238 K CB 1.602 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.366 4.850 4.470 0.025 0.000 0.281 239 S C -1.342 173.320 174.600 0.104 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.069 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.986 4.550 0.031 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.571 125.599 120.200 -0.287 0.000 2.167 241 E HA 0.288 4.653 4.350 0.025 0.000 0.284 241 E C -0.927 175.581 176.600 -0.153 0.000 1.016 241 E CA -0.534 55.770 56.400 -0.159 0.000 0.817 241 E CB 0.716 30.321 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.989 127.251 121.223 0.064 0.000 2.416 242 L HA 0.101 4.456 4.340 0.025 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.605 54.329 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.771 177.300 0.018 0.000 1.148 243 P CA 1.261 64.389 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.222 118.189 120.400 0.018 0.000 2.541 244 D HA 0.102 4.757 4.640 0.025 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.207 53.797 54.000 0.006 0.000 1.095 244 D CB -0.144 40.661 40.800 0.008 0.000 1.173 244 D HN -0.035 nan 8.370 nan 0.000 0.604 245 G N -0.887 107.911 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.745 3.960 0.025 0.000 0.215 245 G HA3 -0.230 3.745 3.960 0.025 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.255 4.340 0.025 0.000 0.323 246 Q C 0.568 176.577 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.299 121.224 119.914 0.018 0.000 2.409 247 V HA 0.189 4.324 4.120 0.025 0.000 0.270 247 V C 0.616 176.731 176.094 0.036 0.000 1.019 247 V CA -0.297 62.020 62.300 0.027 0.000 1.066 247 V CB 0.102 31.938 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.657 125.239 120.570 0.019 0.000 2.440 248 I HA 0.506 4.691 4.170 0.025 0.000 0.294 248 I C 0.530 176.669 176.117 0.037 0.000 0.995 248 I CA 0.287 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.801 39.645 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.028 4.350 0.025 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.552 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.319 124.940 120.570 0.084 0.000 2.497 250 I HA 0.434 4.619 4.170 0.025 0.000 0.284 250 I C 0.843 176.966 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.861 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.955 3.960 0.025 0.000 0.217 251 G HA3 -0.020 3.955 3.960 0.025 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 0.000 1.251 251 G CA 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.735 4.740 0.025 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.186 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.029 4.350 0.025 0.000 0.202 253 E C 1.623 178.083 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.585 29.006 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.128 4.340 0.025 0.000 0.259 254 R C 2.128 178.485 176.300 0.095 0.000 1.154 254 R CA 2.539 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.206 117.847 119.950 0.172 0.000 2.724 255 F HA 0.369 4.913 4.527 0.029 0.000 0.306 255 F C 1.480 177.371 175.800 0.152 0.000 1.100 255 F CA -0.579 57.613 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.046 120.502 120.500 -0.073 0.000 2.189 256 R HA -0.090 4.265 4.340 0.025 0.000 0.223 256 R C 2.167 178.649 176.300 0.304 0.000 1.092 256 R CA 1.214 57.377 56.100 0.105 0.000 0.989 256 R CB -1.074 29.208 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.425 120.838 119.300 0.188 0.000 2.508 257 C HA 0.045 4.520 4.460 0.025 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.641 59.018 0.223 0.000 1.706 257 C CB -0.828 26.958 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.090 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.198 31.700 -0.361 0.000 0.802 259 E N -0.715 119.324 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.223 4.350 0.025 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.114 57.130 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.838 115.027 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.238 4.350 0.025 0.000 0.268 260 T C 1.777 176.200 174.700 -0.461 0.000 1.044 260 T CA 0.755 62.470 62.100 -0.642 0.000 1.139 260 T CB -0.120 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.285 120.687 121.223 -0.419 0.000 2.187 261 L HA -0.070 4.285 4.340 0.025 0.000 0.213 261 L C 1.961 178.466 176.870 -0.607 0.000 1.100 261 L CA 1.282 55.826 54.840 -0.494 0.000 0.765 261 L CB -0.491 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.841 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.612 4.527 0.026 0.000 0.290 262 F C 0.834 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.785 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.632 4.340 0.025 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.592 54.072 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.059 0.000 1.160 264 P CA 0.791 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.007 0.000 2.440 265 S HA -0.166 4.319 4.470 0.025 0.000 0.238 265 S C 1.567 176.261 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.731 4.527 0.020 0.000 0.300 266 F C 1.640 177.298 175.800 -0.236 0.000 1.083 266 F CA -0.244 57.636 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.209 116.343 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.729 4.170 0.025 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.362 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.834 110.637 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.705 3.960 0.025 0.000 0.263 268 G HA3 -0.269 3.705 3.960 0.025 0.000 0.263 268 G C 0.101 174.995 174.900 -0.010 0.000 1.012 268 G CA 0.403 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.797 4.480 0.025 0.000 0.355 269 M C 0.871 177.157 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.909 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.399 4.350 0.025 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.213 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.550 116.227 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.851 4.470 0.025 0.000 0.266 271 S C 0.617 175.189 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.338 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.387 124.176 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.999 4.320 0.025 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.361 107.372 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.443 3.960 0.025 0.000 0.332 273 G HA3 0.468 4.443 3.960 0.025 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.800 4.170 0.025 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.550 63.829 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.566 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.555 4.556 0.024 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.503 57.677 56.048 0.210 0.000 1.356 275 H CB -0.761 29.150 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.293 4.350 0.025 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.296 57.524 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.271 4.350 0.025 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.374 63.459 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.201 4.350 0.025 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.542 63.675 62.100 0.055 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.458 4.550 0.024 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.522 59.635 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.946 117.814 118.700 0.100 0.000 2.223 280 N HA -0.189 4.566 4.740 0.025 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.065 53.050 0.002 0.000 0.863 280 N CB -0.260 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.443 4.470 0.025 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.307 120.734 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.063 4.170 0.025 0.000 0.242 282 I C 1.834 177.765 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.476 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.468 4.480 0.025 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.088 56.237 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.522 4.320 0.025 0.000 0.195 284 K C -0.080 176.531 176.600 0.018 0.000 1.031 284 K CA -0.022 56.251 56.287 -0.024 0.000 1.079 284 K CB 0.479 32.974 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.205 120.491 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.664 4.460 0.025 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.981 58.039 59.018 0.005 0.000 2.254 285 C CB 1.045 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.126 120.521 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.717 4.640 0.025 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.178 122.736 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.976 4.170 0.025 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.249 62.549 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.601 4.640 0.025 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.567 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.269 4.170 0.025 0.000 0.297 289 I C 1.868 178.024 176.117 0.065 0.000 1.269 289 I CA 0.030 61.362 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.536 123.060 120.500 0.040 0.000 2.152 290 R HA -0.097 4.258 4.340 0.025 0.000 0.232 290 R C 2.082 178.483 176.300 0.168 0.000 1.117 290 R CA 1.349 57.471 56.100 0.037 0.000 0.981 290 R CB -0.448 29.893 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.837 121.342 120.400 0.175 0.000 2.211 291 K HA -0.121 4.214 4.320 0.025 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.365 57.776 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.073 4.582 4.640 0.025 0.000 0.196 292 D C 2.087 178.433 176.300 0.078 0.000 0.985 292 D CA 0.808 54.870 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.377 121.623 121.223 0.039 0.000 2.043 293 L HA -0.206 4.149 4.340 0.025 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.397 56.214 54.840 -0.038 0.000 0.752 293 L CB -1.218 40.762 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.742 119.580 120.300 0.037 0.000 2.293 294 Y HA -0.078 4.487 4.550 0.025 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.956 59.080 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.186 122.820 0.189 0.000 2.337 295 A HA 0.135 4.470 4.320 0.025 0.000 0.227 295 A C 0.389 178.020 177.584 0.077 0.000 1.259 295 A CA 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.531 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.823 4.740 0.025 0.000 0.265 296 N C -1.476 174.052 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.971 4.740 0.025 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.041 0.000 0.937 297 N CB 0.948 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.943 123.870 119.914 0.022 0.000 2.481 298 V HA 0.355 4.490 4.120 0.025 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.253 119.600 0.018 0.000 2.336 299 M HA 0.577 5.072 4.480 0.025 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.834 34.447 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.501 4.470 0.025 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.931 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.595 108.800 -0.029 0.000 2.640 301 G HA2 0.407 4.382 3.960 0.025 0.000 0.686 301 G HA3 0.407 4.382 3.960 0.025 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.301 108.437 108.800 -0.102 0.000 2.469 302 G HA2 -0.064 3.911 3.960 0.025 0.000 0.219 302 G HA3 -0.064 3.911 3.960 0.025 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.177 0.000 3.118 303 T HA -0.004 4.361 4.350 0.025 0.000 0.260 303 T C 2.377 176.922 174.700 -0.258 0.000 1.139 303 T CA 1.553 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.041 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.818 113.639 114.554 -0.162 0.000 3.188 304 T HA 0.218 4.583 4.350 0.025 0.000 0.250 304 T C 1.614 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.919 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.713 4.480 0.025 0.000 0.258 305 M C -0.327 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.557 4.550 0.022 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.709 56.404 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.589 64.583 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.426 0.000 0.806 308 G N 2.304 111.034 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.653 3.960 0.025 0.000 0.248 308 G HA3 -0.322 3.653 3.960 0.025 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.095 120.503 120.570 0.047 0.000 2.406 309 I HA 0.272 4.457 4.170 0.025 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.046 63.440 61.300 0.157 0.000 1.431 309 I CB -0.106 38.008 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.185 4.149 4.320 0.025 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.855 53.915 52.037 0.038 0.000 0.614 310 A CB -0.740 18.269 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.522 119.859 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.509 4.640 0.025 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.309 4.340 0.025 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.636 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.198 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.358 4.480 0.025 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.278 56.631 55.300 0.088 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.381 120.191 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.186 4.340 0.025 0.000 0.204 314 Q C 1.919 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.431 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.307 4.320 0.025 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.366 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.860 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.272 4.350 0.025 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.299 56.400 -0.108 0.000 0.803 316 E CB 0.056 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.174 119.453 120.570 0.095 0.000 3.030 317 I HA -0.038 4.147 4.170 0.025 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.937 62.336 61.300 0.164 0.000 1.479 317 I CB -0.526 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.931 115.503 114.554 0.030 0.000 2.684 318 T HA -0.111 4.254 4.350 0.025 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.815 4.320 0.025 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.311 52.319 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.187 119.001 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.704 4.340 0.025 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.514 4.849 4.320 0.025 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.080 50.966 52.037 0.014 0.000 0.803 321 A CB -0.328 18.462 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.116 nan 4.420 nan 0.000 0.263 322 P C 0.632 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.176 63.254 63.100 -0.036 0.000 0.762 322 P CB 0.709 32.405 31.700 -0.007 0.000 0.799 323 S N 1.426 117.095 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.339 4.470 0.025 0.000 0.243 323 S C 1.577 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.988 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.517 4.350 0.025 0.000 0.266 324 T C 0.411 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.176 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.943 4.480 0.025 0.000 0.339 325 M C -0.342 175.897 176.300 -0.101 0.000 1.177 325 M CA -0.908 54.315 55.300 -0.128 0.000 1.068 325 M CB 1.590 33.998 32.600 -0.320 0.000 1.602 325 M HN -0.049 nan 8.290 nan 0.000 0.457 326 K N 3.178 123.548 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.826 4.320 0.025 0.000 0.270 326 K C -1.455 175.154 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.327 120.570 0.012 0.000 2.488 327 I HA 0.338 4.523 4.170 0.025 0.000 0.299 327 I C -0.519 175.643 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.457 39.478 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.409 126.867 120.400 0.097 0.000 2.635 328 K HA 0.392 4.727 4.320 0.025 0.000 0.266 328 K C -1.884 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.869 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.056 126.658 120.570 0.054 0.000 2.287 329 I HA 0.249 4.434 4.170 0.025 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.744 60.587 61.300 0.051 0.000 1.237 329 I CB -0.010 38.024 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.292 125.879 120.570 0.028 0.000 2.371 330 I HA 0.445 4.630 4.170 0.025 0.000 0.290 330 I C 0.650 176.775 176.117 0.013 0.000 1.028 330 I CA 0.162 61.471 61.300 0.015 0.000 1.345 330 I CB 1.335 39.342 38.000 0.010 0.000 1.407 330 I HN 0.657 nan 8.210 nan 0.000 0.501 331 A N 7.732 130.555 122.820 0.006 0.000 2.702 331 A HA 0.747 5.082 4.320 0.025 0.000 0.305 331 A C -2.551 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.475 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.671 120.855 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.291 4.350 0.025 0.000 0.193 334 E C 1.901 178.454 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.333 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.059 4.340 0.025 0.000 0.253 335 R C 1.549 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.905 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.604 119.641 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.208 4.320 0.025 0.000 0.201 336 K C 0.185 176.560 176.600 -0.376 0.000 1.046 336 K CA 1.183 57.254 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.178 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.779 121.099 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.916 4.550 0.024 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.004 nan 8.280 nan 0.000 0.538 338 S N 0.025 115.819 115.700 0.157 0.000 2.359 338 S HA -0.192 4.293 4.470 0.025 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.914 60.184 58.200 0.116 0.000 1.042 338 S CB -0.438 62.796 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.039 119.955 119.914 0.132 0.000 2.250 339 V HA -0.259 3.876 4.120 0.025 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.234 64.601 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.415 121.300 0.065 0.000 2.381 340 W HA -0.091 4.584 4.660 0.025 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.546 58.913 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.161 4.024 4.170 0.025 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.442 62.825 61.300 0.138 0.000 1.404 341 I CB -1.174 36.956 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.796 3.960 0.025 0.000 0.219 342 G HA3 -0.179 3.796 3.960 0.025 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.873 3.960 0.025 0.000 0.215 343 G HA3 -0.102 3.873 3.960 0.025 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.216 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.049 115.417 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.427 4.470 0.025 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.010 58.931 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.026 4.170 0.025 0.000 0.236 345 I C 2.320 178.401 176.117 -0.061 0.000 1.064 345 I CA 1.110 62.370 61.300 -0.066 0.000 1.324 345 I CB -0.400 37.562 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.108 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.134 4.340 0.025 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.469 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.267 4.320 0.025 0.000 0.217 347 A C 2.323 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.232 52.943 52.037 -0.544 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.259 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.696 4.470 0.025 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.081 124.317 121.223 0.022 0.000 2.514 349 L HA 0.109 4.464 4.340 0.025 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.349 42.431 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.589 117.335 115.700 0.077 0.000 2.383 350 S HA -0.158 4.327 4.470 0.025 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.885 60.127 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.764 113.828 114.554 0.063 0.000 3.107 351 T HA 0.258 4.622 4.350 0.025 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.138 61.982 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.815 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.764 4.527 0.025 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.109 57.935 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.131 4.340 0.025 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.876 57.774 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.287 4.340 0.025 0.000 0.212 354 Q C 1.072 176.937 176.000 -0.224 0.000 0.970 354 Q CA 0.595 56.328 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.317 117.962 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.692 4.480 0.025 0.000 0.247 355 M C -0.441 175.567 176.300 -0.486 0.000 1.104 355 M CA -0.168 54.792 55.300 -0.567 0.000 1.030 355 M CB 0.179 32.284 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.956 122.965 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.687 4.660 0.024 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 57.345 -0.155 0.000 1.305 356 W CB 0.077 29.485 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.681 125.527 120.570 0.459 0.000 2.436 357 I HA 0.009 4.194 4.170 0.025 0.000 0.289 357 I C 1.036 177.400 176.117 0.413 0.000 1.083 357 I CA -0.283 61.240 61.300 0.372 0.000 1.372 357 I CB -0.740 37.500 38.000 0.399 0.000 1.408 357 I HN 0.326 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.918 114.554 0.200 0.000 2.918 358 T HA 0.309 4.674 4.350 0.025 0.000 0.283 358 T C 1.195 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.361 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.565 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.124 4.320 0.025 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.356 56.287 -0.376 0.000 0.931 359 K CB -0.556 31.861 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.177 4.340 0.025 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.972 57.735 55.803 -0.068 0.000 0.839 360 Q CB -0.206 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.131 4.350 0.025 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.856 58.246 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.358 4.550 0.025 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.858 59.791 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.472 4.640 0.025 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.688 55.522 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.513 4.350 0.025 0.000 0.192 364 E C 1.621 178.150 176.600 -0.119 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.823 4.320 0.025 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.535 52.037 -0.075 0.000 0.923 365 A CB 0.298 19.290 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.363 108.306 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.835 3.960 0.025 0.000 0.628 366 G HA3 -0.140 3.835 3.960 0.025 0.000 0.628 366 G C -1.609 173.330 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.470 177.300 0.261 0.000 1.144 367 P CA 1.574 64.923 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.643 115.166 115.700 0.180 0.000 2.374 368 S HA -0.217 4.268 4.470 0.025 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.124 59.428 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 0.000 2.113 369 I HA -0.156 4.029 4.170 0.025 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.608 62.987 61.300 0.133 0.000 1.314 369 I CB -0.597 37.493 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.485 119.534 119.914 0.175 0.000 2.951 370 V HA -0.193 3.942 4.120 0.025 0.000 0.255 370 V C 2.452 178.586 176.094 0.067 0.000 1.088 370 V CA 1.656 64.032 62.300 0.126 0.000 1.109 370 V CB -0.887 31.036 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.597 119.070 0.055 0.000 2.457 371 H HA -0.015 4.555 4.556 0.025 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.546 57.615 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.355 4.340 0.025 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535