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 1o18_1_W 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 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 0.001 0.000 0.222 2 E C 1.033 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.001 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 -0.064 0.000 0.821 3 D CB -0.486 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.123 4.350 0.001 0.000 0.194 4 E C 1.352 177.999 176.600 0.079 0.000 0.994 4 E CA 2.188 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.978 112.610 114.554 0.056 0.000 2.851 5 T HA -0.034 4.316 4.350 0.001 0.000 0.262 5 T C 1.970 176.765 174.700 0.158 0.000 1.043 5 T CA 1.441 63.579 62.100 0.063 0.000 1.140 5 T CB -0.623 68.247 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.219 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 0.001 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.459 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.752 124.693 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 0.001 0.000 0.262 7 A C 0.060 177.756 177.584 0.188 0.000 1.113 7 A CA -0.392 51.746 52.037 0.168 0.000 0.790 7 A CB 0.032 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 2.377 123.660 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 0.001 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.277 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.360 4.120 0.001 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.409 31.823 -0.539 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.088 0.000 2.316 10 C HA 0.652 5.113 4.460 0.001 0.000 0.324 10 C C -0.525 174.554 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.263 28.038 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.338 120.400 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 0.001 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 0.001 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.831 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 0.051 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 0.001 0.000 0.307 13 G HA3 0.265 4.225 3.960 0.001 0.000 0.307 13 G C 0.485 175.363 174.900 -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 -0.818 114.876 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 0.001 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.432 59.630 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.066 108.892 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 0.001 0.000 0.201 15 G HA3 0.363 4.323 3.960 0.001 0.000 0.201 15 G C 0.022 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.212 122.411 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 0.001 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.842 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.171 121.824 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 0.001 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 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 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.941 123.240 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.200 4.320 0.001 0.000 0.259 18 K C -0.481 176.036 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.976 34.371 32.500 -0.174 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 0.001 0.000 0.290 19 A C -0.581 176.942 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.847 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 0.785 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.494 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.464 3.960 0.001 0.000 0.283 20 G HA3 0.504 4.464 3.960 0.001 0.000 0.283 20 G C -1.666 173.145 174.900 -0.148 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.227 4.527 0.001 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.065 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.983 124.927 122.820 0.207 0.000 2.520 22 A HA 0.462 4.783 4.320 0.001 0.000 0.245 22 A C 1.120 178.788 177.584 0.139 0.000 1.072 22 A CA 0.935 53.005 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 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.791 3.960 0.001 0.000 0.202 23 G HA3 -0.170 3.791 3.960 0.001 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 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 0.001 0.000 0.236 24 D C 0.596 177.077 176.300 0.301 0.000 1.221 24 D CA 0.162 54.325 54.000 0.273 0.000 0.891 24 D CB 0.643 41.649 40.800 0.344 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 4.816 4.640 0.001 0.000 0.208 25 D C 0.180 176.618 176.300 0.231 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.123 0.000 2.606 26 A HA 0.504 4.825 4.320 0.001 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.179 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.483 19.000 -0.126 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 0.171 177.045 177.300 -0.710 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.558 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.596 0.000 0.810 28 R N 3.294 123.526 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.453 4.340 0.001 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.087 57.085 56.100 -0.171 0.000 0.985 28 R CB -0.303 30.002 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.956 4.320 0.001 0.000 0.299 29 A C -1.544 176.039 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.966 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.725 122.705 119.914 0.110 0.000 2.623 30 V HA 0.816 4.937 4.120 0.001 0.000 0.304 30 V C -0.967 175.295 176.094 0.280 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.862 32.670 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.354 4.527 0.001 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.339 40.342 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.073 0.000 1.209 32 P CA 0.015 63.110 63.100 -0.009 0.000 0.776 32 P CB 1.411 33.100 31.700 -0.017 0.000 0.876 33 S N 2.345 117.937 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.732 4.470 0.001 0.000 0.195 33 S C 0.332 174.724 174.600 -0.346 0.000 1.432 33 S CA -0.580 57.484 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 0.356 120.729 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 0.001 0.000 0.310 34 I C -0.477 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.553 121.357 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 0.001 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 3.126 111.916 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 0.001 0.000 0.326 36 G HA3 0.705 4.665 3.960 0.001 0.000 0.326 36 G C -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.273 122.795 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 0.001 0.000 0.308 37 R C -2.454 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.537 31.700 0.105 0.000 0.790 39 R N 2.025 122.481 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.272 4.340 0.001 0.000 0.224 39 R C 0.240 176.230 176.300 -0.516 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.141 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.794 4.556 0.001 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 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.111 120.997 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.928 4.340 0.001 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.097 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.704 30.476 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.362 3.960 0.001 0.000 0.293 42 G HA3 0.401 4.362 3.960 0.001 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.123 45.008 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 0.001 0.000 0.310 43 V C 0.015 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 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 1.477 121.113 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 0.001 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.654 54.675 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.513 122.442 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 0.001 0.000 0.281 45 V C 1.295 177.401 176.094 0.021 0.000 1.005 45 V CA 1.688 63.999 62.300 0.020 0.000 1.089 45 V CB -0.349 31.483 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 0.001 0.000 0.235 46 G HA3 -0.236 3.724 3.960 0.001 0.000 0.235 46 G C -0.118 174.794 174.900 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 1.002 120.618 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 0.001 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.098 108.708 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 0.001 0.000 0.304 48 G HA3 0.320 4.280 3.960 0.001 0.000 0.304 48 G C -0.813 174.089 174.900 0.003 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 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 0.001 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.811 56.614 55.803 -0.001 0.000 0.923 49 Q CB 0.869 29.607 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.705 123.073 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.410 4.320 0.001 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 -0.167 0.000 0.801 50 K CB 1.308 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.412 120.729 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.596 4.640 0.001 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 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 -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.005 4.470 0.001 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 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 5.275 4.550 0.001 0.000 0.347 53 Y C -0.548 175.266 175.900 -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 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.868 121.747 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.917 4.120 0.001 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.916 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.931 112.665 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 0.001 0.000 0.274 55 G HA3 -0.291 3.669 3.960 0.001 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 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 0.001 0.000 0.201 56 D C 2.197 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.161 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.211 4.350 0.001 0.000 0.195 57 E C 1.984 178.495 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.009 29.781 29.700 0.118 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.604 123.373 122.820 -0.085 0.000 1.970 58 A HA -0.171 4.149 4.320 0.001 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.055 53.025 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.797 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.784 120.530 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.001 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.190 55.803 -0.067 0.000 0.833 59 Q CB -0.481 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 -0.348 115.305 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.348 4.470 0.001 0.000 0.231 60 S C 1.260 175.796 174.600 -0.105 0.000 1.022 60 S CA 1.154 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.553 4.320 0.001 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.332 120.108 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 0.001 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 -0.614 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.453 111.234 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 63 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.024 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.186 118.383 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.661 4.170 0.001 0.000 0.337 64 I C -0.148 175.987 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.590 121.808 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.984 4.340 0.001 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.848 53.986 54.840 -0.010 0.000 0.823 65 L CB 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.382 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.910 4.350 0.001 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.685 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 3.237 124.452 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.821 4.340 0.001 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.324 54.495 54.840 -0.035 0.000 0.820 67 L CB 0.845 42.885 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 4.701 4.320 0.001 0.000 0.252 68 K C -1.610 174.937 176.600 -0.089 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.251 34.738 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.233 122.478 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 0.001 0.000 0.344 69 Y C -1.665 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.923 39.312 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 -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.426 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 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.336 4.170 0.001 0.000 0.280 71 I C 0.253 176.305 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.251 39.174 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.147 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.535 4.350 0.001 0.000 0.281 72 E C -0.399 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.146 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 0.001 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.161 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 74 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.627 122.216 120.570 0.032 0.000 2.385 75 I HA 0.440 4.611 4.170 0.001 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.601 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.637 126.085 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.194 4.170 0.001 0.000 0.289 76 I C 1.313 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.409 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.941 38.000 -0.971 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 4.390 4.350 0.001 0.000 0.250 77 T C 0.601 175.147 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 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 4.969 4.740 0.001 0.000 0.267 78 N C -0.598 174.731 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.035 4.695 4.660 0.000 0.000 0.264 79 W C 1.975 178.499 176.519 0.008 0.000 1.264 79 W CA 0.105 57.452 57.345 0.004 0.000 1.306 79 W CB 0.233 29.726 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.624 121.118 120.400 0.157 0.000 2.091 80 D HA -0.181 4.460 4.640 0.001 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.533 55.594 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.535 4.640 0.001 0.000 0.208 81 D C 1.895 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.469 119.928 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.434 4.480 0.001 0.000 0.264 82 M C 1.878 177.928 176.300 -0.416 0.000 1.073 82 M CA 1.320 56.319 55.300 -0.502 0.000 1.142 82 M CB -0.146 32.030 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.258 4.092 4.350 0.001 0.000 0.195 83 E C 1.852 178.691 176.600 0.399 0.000 0.991 83 E CA 1.350 58.008 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.200 120.699 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 0.001 0.000 0.209 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.611 57.983 56.287 0.142 0.000 0.930 84 K CB -0.126 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 -0.305 120.263 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 0.001 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 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 0.847 122.157 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 0.001 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.345 0.000 1.284 86 W CB -1.381 27.866 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.871 119.070 0.338 0.000 2.319 87 H HA -0.266 4.291 4.556 0.001 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 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 -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.438 4.556 0.001 0.000 0.299 88 H C 2.050 177.422 175.328 0.073 0.000 1.097 88 H CA 2.343 58.519 56.048 0.213 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 4.227 4.350 0.001 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.548 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 0.001 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.298 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.395 91 Y HA -0.049 4.502 4.550 0.001 0.000 0.293 91 Y C 1.827 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.259 59.350 58.100 -0.015 0.000 1.227 91 Y CB -0.869 37.559 38.460 -0.054 0.000 1.012 91 Y HN 0.145 nan 8.280 nan 0.000 0.552 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 0.001 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.151 0.000 0.890 92 N CB 0.079 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.338 4.350 0.001 0.000 0.191 93 E C 1.800 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.261 0.000 0.802 93 E CB -0.082 29.433 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 0.190 4.531 4.340 0.001 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.074 120.444 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.001 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.300 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 -2.985 116.935 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 0.001 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.295 126.111 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.009 4.320 0.001 0.000 0.298 97 A C -1.080 176.415 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.599 19.646 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 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.043 63.788 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.065 121.195 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.209 4.350 0.001 0.000 0.201 99 E C 1.072 177.638 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.085 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.718 120.873 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 0.001 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.500 120.467 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.964 4.556 0.001 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.178 0.000 1.216 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.250 0.000 1.216 102 P CA -0.100 62.705 63.100 -0.492 0.000 0.776 102 P CB 0.743 31.778 31.700 -1.107 0.000 0.881 103 T N 3.556 118.051 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 0.001 0.000 0.297 103 T C -0.386 174.491 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.881 121.223 0.325 0.000 2.264 104 L HA 0.627 4.968 4.340 0.001 0.000 0.289 104 L C -1.038 175.890 176.870 0.098 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.316 42.429 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.029 4.340 0.001 0.000 0.268 105 L C 0.122 177.016 176.870 0.041 0.000 1.015 105 L CA -0.712 54.151 54.840 0.040 0.000 0.807 105 L CB 2.181 44.241 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.442 114.554 0.059 0.000 2.908 106 T HA 0.646 4.997 4.350 0.001 0.000 0.290 106 T C -0.725 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.312 62.100 0.041 0.000 1.010 106 T CB 2.194 71.086 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.080 121.299 120.200 0.033 0.000 2.393 107 E HA 0.733 5.084 4.350 0.001 0.000 0.265 107 E C -0.607 175.998 176.600 0.008 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 0.998 123.823 122.820 0.009 0.000 2.287 108 A HA 0.382 4.703 4.320 0.001 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.862 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 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.553 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.627 0.000 0.794 110 L N -2.403 118.794 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 0.001 0.000 0.259 110 L C 0.255 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.406 41.670 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 0.001 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.020 52.076 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 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 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.954 123.370 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 0.001 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.073 58.266 56.287 -0.157 0.000 0.927 113 K CB -0.571 31.739 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.555 124.303 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.159 4.320 0.001 0.000 0.218 114 A C 1.721 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.592 53.577 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.078 0.000 2.171 115 N HA -0.091 4.650 4.740 0.001 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.327 54.517 53.050 0.233 0.000 0.854 115 N CB -0.399 38.331 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.054 4.286 4.340 0.001 0.000 0.235 116 R C 1.452 177.817 176.300 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 0.363 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 4.132 4.350 0.001 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.055 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 1.601 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 0.001 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.372 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.780 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.350 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 0.001 0.000 0.263 119 M C 1.017 177.333 176.300 0.026 0.000 1.071 119 M CA 1.659 57.120 55.300 0.268 0.000 1.096 119 M CB -0.471 32.412 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.254 4.350 0.001 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.113 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.757 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.222 4.340 0.001 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.642 57.474 55.803 0.048 0.000 0.853 121 Q CB -0.435 28.340 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.047 120.652 120.570 0.058 0.000 2.500 122 I HA -0.237 3.934 4.170 0.001 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.402 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.994 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.326 4.480 0.001 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.596 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 0.001 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.051 58.000 -0.130 0.000 1.290 124 F CB -0.706 38.037 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.284 4.350 0.001 0.000 0.192 125 E C 1.938 178.582 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 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 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.461 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 0.001 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.109 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.847 121.856 119.950 0.098 0.000 2.717 127 F HA 0.399 4.927 4.527 0.001 0.000 0.295 127 F C 1.085 176.869 175.800 -0.027 0.000 1.117 127 F CA -0.643 57.385 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.003 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.845 119.645 118.700 0.166 0.000 2.738 128 N HA -0.180 4.561 4.740 0.001 0.000 0.249 128 N C -0.635 174.925 175.510 0.083 0.000 1.047 128 N CA 0.579 53.711 53.050 0.138 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.044 117.888 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.605 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.856 32.536 31.823 -0.239 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.124 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.399 121.471 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 0.001 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.451 119.323 119.600 0.291 0.000 3.079 132 M HA 0.931 5.412 4.480 0.001 0.000 0.277 132 M C -1.067 175.591 176.300 0.597 0.000 1.317 132 M CA -0.709 54.780 55.300 0.314 0.000 0.793 132 M CB 1.388 33.871 32.600 -0.195 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.627 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.198 4.550 0.000 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.678 40.182 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.376 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.939 4.120 0.001 0.000 0.285 134 V C 0.032 175.915 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.665 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 0.001 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.216 121.758 120.570 -0.046 0.000 2.472 136 I HA 0.062 4.232 4.170 0.001 0.000 0.290 136 I C 1.432 177.524 176.117 -0.040 0.000 1.016 136 I CA 0.009 61.278 61.300 -0.051 0.000 1.348 136 I CB 1.326 39.284 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.199 123.974 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.457 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.124 4.320 0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.664 53.681 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 -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.896 4.120 0.001 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.869 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.681 120.563 121.223 0.034 0.000 2.156 140 L HA -0.081 4.260 4.340 0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.102 55.987 54.840 0.075 0.000 0.770 140 L CB -0.563 41.511 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.934 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 0.001 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.186 59.412 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.542 121.795 121.223 0.049 0.000 2.012 142 L HA -0.107 4.234 4.340 0.001 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 0.000 1.073 142 L CA 1.787 56.654 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.405 4.550 0.000 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.356 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.845 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.463 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 -1.819 113.813 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.894 4.470 0.001 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 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 2.387 111.083 108.800 -0.173 0.000 2.498 146 G HA2 -0.352 3.608 3.960 0.001 0.000 0.229 146 G HA3 -0.352 3.608 3.960 0.001 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 0.001 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.598 56.702 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 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.740 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 0.001 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.001 0.000 0.292 149 T C -0.140 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 0.001 0.000 0.294 150 G HA3 0.487 4.447 3.960 0.001 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.438 120.998 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 0.001 0.000 0.289 151 I C -0.829 175.280 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.789 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.270 4.391 4.120 0.001 0.000 0.278 152 V C -0.110 175.991 176.094 0.011 0.000 1.037 152 V CA -0.580 61.720 62.300 0.001 0.000 0.900 152 V CB 1.487 33.308 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.916 126.153 121.223 0.023 0.000 2.255 153 L HA 0.584 4.925 4.340 0.001 0.000 0.289 153 L C -0.506 176.384 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 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 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.144 4.640 0.001 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.941 117.658 115.700 0.029 0.000 2.750 155 S HA 0.682 5.153 4.470 0.001 0.000 0.276 155 S C 0.002 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.737 63.934 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 4.224 3.960 0.001 0.000 0.194 156 G HA3 0.264 4.224 3.960 0.001 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.399 119.005 120.400 0.006 0.000 2.338 157 D HA 0.161 4.802 4.640 0.001 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.164 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.502 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 0.001 0.000 0.206 158 G HA3 0.271 4.231 3.960 0.001 0.000 0.206 158 G C 0.085 175.105 174.900 0.200 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 -1.442 118.535 119.914 0.105 0.000 2.914 159 V HA 0.787 4.908 4.120 0.001 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.500 115.955 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 0.001 0.000 0.285 160 T C -1.037 173.517 174.700 -0.243 0.000 1.019 160 T CA -0.241 61.784 62.100 -0.125 0.000 1.010 160 T CB 1.181 69.984 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 5.069 4.556 0.001 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.889 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 0.590 119.363 118.700 0.120 0.000 2.448 162 N HA 0.444 5.184 4.740 0.001 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.833 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.580 4.120 0.001 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.474 62.300 -0.083 0.000 0.827 163 V CB 1.469 33.225 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.894 124.443 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 0.001 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.001 0.000 0.331 166 Y C 0.361 176.314 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.414 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 4.064 4.350 0.001 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.579 57.846 56.400 -0.222 0.000 0.720 167 E CB -1.386 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 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 3.590 3.960 0.001 0.000 0.226 168 G HA3 -0.371 3.590 3.960 0.001 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.096 45.215 45.100 0.032 0.000 0.626 168 G HN 0.360 nan 8.290 nan 0.000 0.509 169 Y N 2.776 123.091 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.228 4.550 0.001 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.035 129.617 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.604 4.320 0.001 0.000 0.242 170 A C -0.535 176.598 177.584 -0.752 0.000 1.069 170 A CA -0.351 51.434 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.280 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 0.001 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.918 42.773 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 0.987 178.148 177.300 -0.233 0.000 1.158 172 P CA 1.807 64.776 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 -1.722 117.335 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.022 4.556 0.001 0.000 0.269 173 H C 1.195 176.508 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.975 123.545 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.595 4.320 0.001 0.000 0.237 174 A C 0.869 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.235 4.170 0.001 0.000 0.286 175 I C -0.093 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.624 119.600 0.024 0.000 2.464 176 M HA 0.475 4.955 4.480 0.001 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.729 5.070 4.340 0.001 0.000 0.301 177 R C -2.106 174.050 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 31.809 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.255 125.313 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.726 4.340 0.001 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.743 43.708 42.059 -0.156 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.844 126.079 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.933 4.640 0.001 0.000 0.231 179 D C -0.687 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.678 119.475 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 0.001 0.000 0.267 180 L C -0.944 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 0.001 0.000 0.282 181 A C 0.979 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.040 19.000 0.006 0.000 1.387 181 A HN 1.095 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 3.786 3.960 0.001 0.000 0.220 182 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.367 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.922 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 0.001 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.445 120.848 120.400 0.004 0.000 2.123 184 D HA -0.187 4.454 4.640 0.001 0.000 0.196 184 D C 1.734 178.066 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.141 185 L HA -0.085 4.256 4.340 0.001 0.000 0.209 185 L C 2.266 179.203 176.870 0.113 0.000 1.094 185 L CA 1.540 56.443 54.840 0.106 0.000 0.763 185 L CB -0.768 41.365 42.059 0.124 0.000 0.908 185 L HN 0.053 nan 8.230 nan 0.000 0.437 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 0.001 0.000 0.265 186 T C 1.292 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.180 63.285 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 -0.024 120.388 120.400 0.020 0.000 2.277 187 D HA 0.019 4.660 4.640 0.001 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.003 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.518 4.550 0.001 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.255 121.389 121.223 -0.149 0.000 2.042 189 L HA -0.185 4.156 4.340 0.001 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.228 56.919 54.840 -0.249 0.000 0.749 189 L CB -1.077 40.896 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.329 119.797 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.181 4.480 0.001 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.227 4.320 0.001 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.327 119.054 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.117 4.170 0.001 0.000 0.266 192 I C 1.656 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.455 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 0.001 0.000 0.211 193 L C 2.641 179.766 176.870 0.426 0.000 1.075 193 L CA 2.031 57.003 54.840 0.220 0.000 0.830 193 L CB -0.521 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 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 4.164 4.350 0.001 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 0.233 0.000 1.137 194 T CB -0.380 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.835 120.200 0.015 0.000 2.204 195 E HA -0.106 4.244 4.350 0.001 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.249 56.620 56.400 -0.047 0.000 0.824 195 E CB -0.047 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 0.231 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.300 4.340 0.001 0.000 0.199 196 R C 0.211 176.279 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.032 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 0.001 0.000 0.234 197 G HA3 -0.228 3.732 3.960 0.001 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.808 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.059 4.470 0.001 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.418 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 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 57.338 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 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 0.001 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.009 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 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.316 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 0.001 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.760 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 -0.145 114.431 114.554 0.036 0.000 2.962 203 T HA 0.043 4.394 4.350 0.001 0.000 0.270 203 T C 1.940 176.663 174.700 0.038 0.000 1.088 203 T CA 1.035 63.155 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.460 123.304 122.820 0.040 0.000 2.206 204 A HA 0.088 4.409 4.320 0.001 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.647 52.712 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 -0.139 120.121 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 4.350 0.001 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.217 122.781 120.500 0.106 0.000 2.136 206 R HA -0.232 4.109 4.340 0.001 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.651 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.726 120.200 -0.011 0.000 2.085 207 E HA -0.179 4.172 4.350 0.001 0.000 0.194 207 E C 1.975 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.571 57.961 56.400 -0.017 0.000 0.801 207 E CB -0.233 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 0.094 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.038 4.170 0.001 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.070 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 1.068 120.811 119.914 -0.284 0.000 2.490 209 V HA -0.267 3.853 4.120 0.001 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.017 64.070 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 -0.360 120.042 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 0.001 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.841 57.888 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 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 4.565 4.640 0.001 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 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 -0.312 0.000 2.162 212 I HA -0.214 3.957 4.170 0.001 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 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 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 0.001 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.184 58.507 56.287 0.059 0.000 0.931 213 K CB -0.122 32.417 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.155 120.406 120.200 0.085 0.000 2.031 214 E HA -0.183 4.168 4.350 0.001 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 0.355 120.822 120.400 0.111 0.000 2.025 215 K HA -0.048 4.272 4.320 0.001 0.000 0.207 215 K C 2.142 178.858 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.029 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.251 121.573 121.223 0.164 0.000 2.513 216 L HA 0.103 4.444 4.340 0.001 0.000 0.222 216 L C 0.844 177.832 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.139 0.000 0.857 216 L CB 0.275 42.368 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.604 120.072 119.300 0.279 0.000 2.644 217 C HA 0.271 4.731 4.460 0.001 0.000 0.417 217 C C -0.010 175.382 174.990 0.669 0.000 1.304 217 C CA -0.134 59.107 59.018 0.371 0.000 2.035 217 C CB -0.386 27.515 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.135 4.550 0.001 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.726 122.775 119.914 0.226 0.000 2.349 219 V HA 0.669 4.790 4.120 0.001 0.000 0.284 219 V C -0.086 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.863 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.383 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.126 4.320 0.001 0.000 0.269 220 A C -0.140 176.742 177.584 -1.170 0.000 1.109 220 A CA -0.429 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.448 18.959 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.102 120.757 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.990 4.340 0.001 0.000 0.284 221 L C -0.031 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.601 42.491 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.001 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.701 120.547 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.562 4.527 0.001 0.000 0.298 223 F C 2.244 178.001 175.800 -0.073 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.080 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 0.368 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 0.001 0.000 0.195 224 E C 0.818 177.452 176.600 0.057 0.000 1.002 224 E CA 1.256 57.705 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 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.815 119.522 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 0.001 0.000 0.269 225 N C 0.079 175.574 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.003 0.000 0.947 225 N CB 0.909 39.388 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 4.560 4.350 0.001 0.000 0.208 226 E C 1.687 178.367 176.600 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 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.269 119.600 0.256 0.000 2.099 227 M HA 0.052 4.533 4.480 0.001 0.000 0.262 227 M C 2.252 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.335 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.133 4.320 0.001 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.629 54.709 52.037 0.072 0.000 0.633 228 A CB -1.328 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.421 115.018 114.554 0.073 0.000 2.746 229 T HA -0.030 4.320 4.350 0.001 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.600 63.741 62.100 0.069 0.000 1.142 229 T CB -0.608 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.712 122.820 0.151 0.000 1.917 230 A HA 0.070 4.390 4.320 0.001 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.248 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 0.001 0.000 0.216 231 A C 2.386 179.992 177.584 0.035 0.000 1.186 231 A CA 1.976 54.040 52.037 0.046 0.000 0.620 231 A CB -0.908 18.117 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 0.037 0.000 2.442 232 S HA -0.005 4.466 4.470 0.001 0.000 0.236 232 S C 0.731 175.348 174.600 0.028 0.000 1.007 232 S CA 0.832 59.049 58.200 0.029 0.000 0.965 232 S CB -0.468 62.749 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 4.350 4.470 0.001 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.686 117.409 115.700 0.039 0.000 2.671 234 S HA 0.644 5.115 4.470 0.001 0.000 0.272 234 S C 0.855 175.475 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 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 1.167 nan 8.310 nan 0.000 0.553 235 S N 0.491 116.209 115.700 0.030 0.000 3.456 235 S HA 0.187 4.658 4.470 0.001 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.385 57.831 58.200 0.027 0.000 1.197 235 S CB -1.289 61.925 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.117 119.130 121.223 0.040 0.000 2.354 236 L HA 0.392 4.733 4.340 0.001 0.000 0.212 236 L C 0.743 177.630 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.251 122.467 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 0.001 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 0.001 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 0.001 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.167 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 0.001 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.568 125.596 120.200 -0.288 0.000 2.167 241 E HA 0.290 4.640 4.350 0.001 0.000 0.284 241 E C -0.933 175.575 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.767 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.247 121.223 0.064 0.000 2.416 242 L HA 0.102 4.443 4.340 0.001 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.610 54.323 54.840 0.155 0.000 0.841 242 L CB -0.126 42.004 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.773 177.300 0.018 0.000 1.148 243 P CA 1.266 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.541 244 D HA 0.102 4.743 4.640 0.001 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 0.001 0.000 0.215 245 G HA3 -0.230 3.730 3.960 0.001 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 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 4.240 4.340 0.001 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.678 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.303 121.227 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 0.001 0.000 0.270 247 V C 0.618 176.733 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.097 31.933 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.659 125.241 120.570 0.019 0.000 2.440 248 I HA 0.504 4.674 4.170 0.001 0.000 0.294 248 I C 0.533 176.672 176.117 0.037 0.000 0.995 248 I CA 0.289 61.545 61.300 -0.074 0.000 1.306 248 I CB 1.796 39.640 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.164 121.799 114.554 0.135 0.000 2.823 249 T HA 0.663 5.014 4.350 0.001 0.000 0.279 249 T C -0.793 174.003 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.549 69.494 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 0.001 0.000 0.284 250 I C 0.841 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 0.001 0.000 0.217 251 G HA3 -0.020 3.940 3.960 0.001 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 0.001 0.000 0.187 252 N C 1.961 177.107 175.510 -0.606 0.000 1.043 252 N CA 1.092 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.237 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 2.205 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 0.001 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.027 57.245 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 -0.226 4.114 4.340 0.001 0.000 0.259 254 R C 2.126 178.483 176.300 0.095 0.000 1.154 254 R CA 2.536 58.601 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.467 nan 8.270 nan 0.000 0.453 255 F N -2.209 117.845 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.001 0.000 0.306 255 F C 1.478 177.370 175.800 0.152 0.000 1.100 255 F CA -0.580 57.613 58.000 0.322 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.045 120.501 120.500 -0.072 0.000 2.189 256 R HA -0.089 4.252 4.340 0.001 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.211 57.375 56.100 0.106 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 0.001 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.264 178.515 177.300 -0.082 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.143 4.208 4.350 0.001 0.000 0.199 259 E C 1.092 177.265 176.600 -0.712 0.000 1.008 259 E CA 1.118 57.134 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.220 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.835 115.024 114.554 -0.609 0.000 2.821 260 T HA -0.126 4.225 4.350 0.001 0.000 0.267 260 T C 1.777 176.200 174.700 -0.461 0.000 1.046 260 T CA 0.752 62.467 62.100 -0.642 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.689 121.223 -0.419 0.000 2.187 261 L HA -0.070 4.271 4.340 0.001 0.000 0.213 261 L C 1.959 178.465 176.870 -0.607 0.000 1.100 261 L CA 1.283 55.826 54.840 -0.494 0.000 0.765 261 L CB -0.490 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 -1.058 118.839 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.597 4.527 0.000 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.070 39.075 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.784 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.001 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.233 0.000 0.736 263 Q CB 1.608 30.091 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.025 177.300 -0.060 0.000 1.160 264 P CA 0.793 63.815 63.100 -0.131 0.000 0.777 264 P CB 0.415 32.056 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 0.001 0.000 0.238 265 S C 1.567 176.261 174.600 0.157 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.573 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.352 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.718 4.527 0.001 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.242 57.638 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.208 116.344 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.715 4.170 0.001 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.092 61.362 61.300 -0.050 0.000 1.078 267 I CB 0.222 38.141 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.691 3.960 0.001 0.000 0.263 268 G HA3 -0.270 3.691 3.960 0.001 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.509 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.106 119.481 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.783 4.480 0.001 0.000 0.355 269 M C 0.874 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 0.001 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.555 116.232 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.836 4.470 0.001 0.000 0.266 271 S C 0.616 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.336 64.496 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.394 124.183 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.985 4.320 0.001 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 -0.582 18.381 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.357 107.377 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.429 3.960 0.001 0.000 0.332 273 G HA3 0.468 4.429 3.960 0.001 0.000 0.332 273 G C 0.660 175.467 174.900 -0.156 0.000 1.176 273 G CA -0.489 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 -0.090 0.000 2.242 274 I HA -0.385 3.786 4.170 0.001 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.566 118.625 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 0.001 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.760 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 0.399 120.185 120.200 -0.690 0.000 2.107 276 E HA -0.072 4.279 4.350 0.001 0.000 0.191 276 E C 1.950 178.528 176.600 -0.038 0.000 0.982 276 E CA 1.292 57.520 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.675 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.231 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.256 4.350 0.001 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.375 63.460 62.100 -0.025 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.967 115.547 114.554 0.044 0.000 2.665 278 T HA -0.165 4.186 4.350 0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.545 63.678 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 1.983 122.283 120.300 0.000 0.000 2.163 279 Y HA -0.106 4.445 4.550 0.001 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.520 59.633 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 -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.552 4.740 0.001 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.013 54.065 53.050 0.002 0.000 0.863 280 N CB -0.259 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.429 4.470 0.001 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 0.001 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 -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.453 4.480 0.001 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.667 118.676 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 0.001 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 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 1.201 120.487 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.650 4.460 0.001 0.000 0.370 285 C C 0.404 175.390 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.047 28.762 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 0.063 4.703 4.640 0.001 0.000 0.238 286 D C 0.859 177.141 176.300 -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 2.180 122.738 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.962 4.170 0.001 0.000 0.245 287 I C 1.849 177.974 176.117 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 0.880 121.278 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.587 4.640 0.001 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 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 4.254 4.170 0.001 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.030 61.363 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 2.534 123.058 120.500 0.040 0.000 2.152 290 R HA -0.097 4.244 4.340 0.001 0.000 0.232 290 R C 2.083 178.483 176.300 0.168 0.000 1.117 290 R CA 1.346 57.469 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.175 0.000 2.211 291 K HA -0.121 4.199 4.320 0.001 0.000 0.203 291 K C 0.912 177.617 176.600 0.176 0.000 1.050 291 K CA 1.366 57.777 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.126 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.848 120.400 0.130 0.000 2.084 292 D HA -0.073 4.567 4.640 0.001 0.000 0.196 292 D C 2.087 178.433 176.300 0.078 0.000 0.985 292 D CA 0.810 54.872 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 0.373 121.620 121.223 0.039 0.000 2.043 293 L HA -0.205 4.135 4.340 0.001 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.952 59.076 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.147 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.455 4.320 0.001 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.137 52.243 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.809 4.740 0.001 0.000 0.265 296 N C -1.475 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.586 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.956 4.740 0.001 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.040 0.000 0.937 297 N CB 0.948 39.475 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 0.001 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.416 33.245 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.643 124.254 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 0.001 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 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 2.141 117.844 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 0.001 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.187 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.367 3.960 0.001 0.000 0.686 301 G HA3 0.406 4.367 3.960 0.001 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.307 108.432 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.898 3.960 0.001 0.000 0.219 302 G HA3 -0.062 3.898 3.960 0.001 0.000 0.219 302 G C 1.739 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.347 4.350 0.001 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.819 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 0.001 0.000 0.250 304 T C 1.613 176.246 174.700 -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 -0.262 0.000 2.514 305 M HA 0.219 4.699 4.480 0.001 0.000 0.258 305 M C -0.328 175.870 176.300 -0.170 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 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 -0.006 4.544 4.550 0.001 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.710 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 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 1.585 64.579 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.425 0.000 0.806 308 G N 2.299 111.029 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.639 3.960 0.001 0.000 0.248 308 G HA3 -0.322 3.639 3.960 0.001 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.256 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.094 120.505 120.570 0.047 0.000 2.406 309 I HA 0.273 4.443 4.170 0.001 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.048 63.442 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.310 123.163 122.820 0.055 0.000 1.872 310 A HA -0.186 4.135 4.320 0.001 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.857 53.917 52.037 0.039 0.000 0.614 310 A CB -0.742 18.266 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.495 4.640 0.001 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 0.216 120.630 120.500 -0.143 0.000 2.073 312 R HA -0.046 4.294 4.340 0.001 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.265 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.399 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 -0.138 4.343 4.480 0.001 0.000 0.264 313 M C 2.064 178.397 176.300 0.054 0.000 1.063 313 M CA 1.283 56.636 55.300 0.088 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 314 Q C 1.921 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.400 57.210 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.434 120.801 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 0.001 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.368 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 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 -0.099 0.000 2.072 316 E HA -0.094 4.257 4.350 0.001 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.300 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.457 120.570 0.096 0.000 3.030 317 I HA -0.039 4.132 4.170 0.001 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.941 62.339 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.930 115.502 114.554 0.030 0.000 2.684 318 T HA -0.112 4.239 4.350 0.001 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.468 62.100 -0.019 0.000 1.148 318 T CB -0.796 68.054 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.802 4.320 0.001 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.307 52.316 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.184 119.004 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.690 4.340 0.001 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.254 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 0.884 123.735 122.820 0.052 0.000 2.340 321 A HA 0.515 4.835 4.320 0.001 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.079 50.966 52.037 0.014 0.000 0.803 321 A CB -0.326 18.464 19.000 -0.350 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.799 323 S N 1.418 117.088 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.325 4.470 0.001 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.966 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 -0.989 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.503 4.350 0.001 0.000 0.266 324 T C 0.413 175.086 174.700 -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 2.409 325 M HA 0.448 4.929 4.480 0.001 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.905 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.585 33.993 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.176 123.545 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.812 4.320 0.001 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 0.001 0.000 0.299 327 I C -0.519 175.642 176.117 0.074 0.000 0.984 327 I CA -0.165 61.178 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 6.413 126.872 120.400 0.097 0.000 2.635 328 K HA 0.392 4.713 4.320 0.001 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 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 4.419 4.170 0.001 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 -0.011 38.023 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.877 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 0.001 0.000 0.290 330 I C 0.651 176.776 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.334 39.340 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.734 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.068 4.320 0.001 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 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 -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.407 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.674 120.857 120.200 -0.028 0.000 2.512 334 E HA -0.075 4.276 4.350 0.001 0.000 0.195 334 E C 1.903 178.456 176.600 -0.078 0.000 1.083 334 E CA 0.070 56.450 56.400 -0.034 0.000 0.873 334 E CB -1.137 28.594 29.700 0.051 0.000 0.897 334 E HN 0.411 nan 8.360 nan 0.000 0.514 335 R N 2.334 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.044 4.340 0.001 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.779 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 -0.607 119.638 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 0.001 0.000 0.201 336 K C 0.185 176.559 176.600 -0.375 0.000 1.046 336 K CA 1.181 57.252 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.776 121.096 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.001 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.795 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 -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.026 115.820 115.700 0.157 0.000 2.359 338 S HA -0.192 4.279 4.470 0.001 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 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 -0.039 119.954 119.914 0.133 0.000 2.250 339 V HA -0.259 3.862 4.120 0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.600 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 0.078 121.417 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 0.001 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.548 58.915 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.217 120.933 120.570 0.244 0.000 2.315 341 I HA -0.162 4.009 4.170 0.001 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.444 62.828 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 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 3.782 3.960 0.001 0.000 0.219 342 G HA3 -0.179 3.782 3.960 0.001 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 0.108 108.781 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 0.001 0.000 0.215 343 G HA3 -0.102 3.858 3.960 0.001 0.000 0.215 343 G C 2.016 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.050 115.418 115.700 -0.554 0.000 2.368 344 S HA -0.058 4.413 4.470 0.001 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.012 58.933 58.200 -0.464 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 0.825 121.303 120.570 -0.153 0.000 2.090 345 I HA -0.160 4.011 4.170 0.001 0.000 0.236 345 I C 2.321 178.402 176.117 -0.060 0.000 1.064 345 I CA 1.112 62.372 61.300 -0.065 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 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.120 4.340 0.001 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.467 120.979 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.253 4.320 0.001 0.000 0.217 347 A C 2.323 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.090 19.000 -0.261 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 0.211 4.682 4.470 0.001 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.449 4.340 0.001 0.000 0.280 349 L C 1.344 178.275 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.429 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.590 117.336 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 0.001 0.000 0.229 350 S C 1.421 176.062 174.600 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 -0.764 113.827 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 0.001 0.000 0.249 351 T C 1.064 175.772 174.700 0.015 0.000 1.096 351 T CA -0.140 61.980 62.100 0.034 0.000 1.012 351 T CB -0.305 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 1.818 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 0.000 0.000 0.297 352 F C 2.404 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.114 57.939 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.398 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 353 Q C 1.775 177.781 176.000 0.009 0.000 0.987 353 Q CA 1.871 57.770 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 0.001 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.595 56.329 55.803 -0.115 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 0.001 0.000 0.247 355 M C -0.438 175.572 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.176 32.281 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.958 122.967 121.300 -0.485 0.000 2.443 356 W HA 0.011 4.672 4.660 0.001 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.075 29.482 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.525 120.570 0.460 0.000 2.436 357 I HA 0.009 4.180 4.170 0.001 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.283 61.240 61.300 0.372 0.000 1.372 357 I CB -0.738 37.502 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 0.001 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.361 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.818 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.111 4.320 0.001 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.291 57.353 56.287 -0.375 0.000 0.931 359 K CB -0.556 31.861 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.894 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 360 Q C 1.948 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.974 57.736 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 0.001 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.859 58.248 56.400 -0.018 0.000 0.812 361 E CB -0.437 29.285 29.700 0.035 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.675 121.821 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.343 4.550 0.001 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.793 58.100 -0.278 0.000 1.121 362 Y CB -0.335 37.723 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.182 4.458 4.640 0.001 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.682 55.516 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.520 119.575 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.498 4.350 0.001 0.000 0.192 364 E C 1.619 178.147 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 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 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 0.001 0.000 0.228 365 A C 0.950 178.482 177.584 -0.086 0.000 1.217 365 A CA 0.542 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.297 19.289 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.359 108.309 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 0.001 0.000 0.628 366 G HA3 -0.140 3.820 3.960 0.001 0.000 0.628 366 G C -1.609 173.330 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 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 1.570 64.920 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.303 0.000 0.771 368 S N -0.640 115.168 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 0.001 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.124 59.427 58.200 0.172 0.000 1.024 368 S CB -1.037 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 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 0.001 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.991 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 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 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 0.001 0.000 0.255 370 V C 2.451 178.586 176.094 0.067 0.000 1.088 370 V CA 1.655 64.030 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.165 0.000 0.724 370 V HN 0.725 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 -0.014 4.542 4.556 0.001 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.542 57.611 56.048 0.035 0.000 1.309 371 H CB -0.166 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 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.340 4.340 0.001 0.000 0.208 372 R CA 0.000 55.960 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