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 1o1g_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 1.389 121.568 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 0.000 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.000 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.486 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 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 0.000 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.194 58.635 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.046 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.975 112.613 114.554 0.056 0.000 2.851 5 T HA -0.034 4.316 4.350 0.000 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.444 63.582 62.100 0.063 0.000 1.140 5 T CB -0.626 68.243 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 0.000 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.506 62.734 62.100 0.213 0.000 1.119 6 T CB -0.460 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.371 123.653 121.223 0.099 0.000 2.344 8 L HA 0.635 4.975 4.340 0.000 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.704 43.708 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.272 121.178 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 0.000 0.000 0.295 9 V C -0.813 175.359 176.094 0.130 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.540 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 0.653 5.113 4.460 0.000 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 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 0.000 0.000 0.224 11 D C -0.293 176.057 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.540 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.829 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 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 0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 0.000 0.000 0.307 13 G C 0.485 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.819 114.876 115.700 -0.009 0.000 2.406 14 S HA 0.008 4.478 4.470 0.000 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.430 59.629 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 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 0.000 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.211 122.410 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 0.000 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.606 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 2.170 121.823 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 0.000 0.000 0.292 17 V C -0.178 175.710 176.094 -0.344 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.050 31.823 -0.958 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.937 123.237 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.199 4.320 0.000 0.000 0.259 18 K C -0.483 176.034 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 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 1.093 123.765 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.280 4.320 0.000 0.000 0.290 19 A C -0.581 176.942 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.495 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.464 3.960 0.000 0.000 0.283 20 G HA3 0.504 4.464 3.960 0.000 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 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.369 121.520 119.950 0.334 0.000 2.443 21 F HA 0.699 5.227 4.527 0.000 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 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 1.981 124.925 122.820 0.207 0.000 2.520 22 A HA 0.462 4.783 4.320 0.000 0.000 0.245 22 A C 1.119 178.787 177.584 0.139 0.000 1.072 22 A CA 0.935 53.005 52.037 0.055 0.000 0.761 22 A CB -0.676 18.354 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.065 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.200 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.200 23 G C 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.285 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.417 121.970 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.301 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.644 41.650 40.800 0.344 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.793 119.736 120.400 0.214 0.000 2.333 25 D HA 0.175 4.816 4.640 0.000 0.000 0.208 25 D C 0.180 176.619 176.300 0.231 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.033 123.926 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 0.000 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 1.559 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 0.104 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.636 31.700 -1.596 0.000 0.810 28 R N 3.294 123.524 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.453 4.340 0.000 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.087 57.084 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.956 4.320 0.000 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.914 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 2.722 122.702 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 0.000 0.000 0.304 30 V C -0.970 175.293 176.094 0.280 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.673 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 5.353 4.527 0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.417 55.573 58.000 -0.017 0.000 0.957 31 F CB 1.338 40.341 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 -0.256 177.000 177.300 -0.073 0.000 1.209 32 P CA 0.017 63.112 63.100 -0.009 0.000 0.776 32 P CB 1.408 33.098 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 0.261 4.732 4.470 0.000 0.000 0.195 33 S C 0.333 174.725 174.600 -0.346 0.000 1.432 33 S CA -0.582 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.355 120.728 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 0.000 0.000 0.310 34 I C -0.475 175.509 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.438 39.174 38.000 -0.441 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.557 121.361 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 0.000 0.000 0.294 35 V C 0.209 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.743 33.510 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 0.000 0.000 0.326 36 G C -0.826 174.111 174.900 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 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 0.000 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 1.890 32.191 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 32.538 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 4.271 4.340 0.000 0.000 0.224 39 R C 0.241 176.232 176.300 -0.515 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.367 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 -1.135 117.945 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 0.000 0.000 0.371 40 H C -0.646 174.693 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.192 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 0.000 0.000 0.252 41 Q C 0.276 176.323 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.761 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.269 108.569 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.794 117.148 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 0.000 0.000 0.310 43 V C 0.013 176.137 176.094 0.049 0.000 1.158 43 V CA -1.354 60.978 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 0.912 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 0.000 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.333 33.970 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.511 122.440 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 0.000 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.354 31.478 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.725 3.960 0.000 0.000 0.235 46 G HA3 -0.236 3.725 3.960 0.000 0.000 0.235 46 G C -0.120 174.793 174.900 0.020 0.000 0.997 46 G CA 0.205 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 0.000 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 -0.100 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 0.000 0.000 0.304 48 G C -0.814 174.088 174.900 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 0.071 4.412 4.340 0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.605 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 4.409 4.320 0.000 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.411 120.728 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.595 4.640 0.000 0.000 0.207 51 D C 0.272 176.520 176.300 -0.087 0.000 0.966 51 D CA 0.346 54.295 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 -1.771 113.819 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 0.000 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.074 64.212 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.496 120.753 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 0.000 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 2.163 40.578 38.460 -0.075 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.877 121.755 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.917 4.120 0.000 0.000 0.310 54 V C 0.318 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.915 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.672 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.669 3.960 0.000 0.000 0.274 55 G HA3 -0.292 3.669 3.960 0.000 0.000 0.274 55 G C 0.367 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.950 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 0.580 120.980 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 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 0.160 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.212 4.350 0.000 0.000 0.195 57 E C 1.981 178.492 176.600 -0.149 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.800 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 59 Q C 2.336 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.345 115.308 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 0.000 0.000 0.231 60 S C 1.260 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.155 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 0.000 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 0.000 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.493 57.553 56.100 -0.067 0.000 0.981 62 R CB -0.612 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.184 118.386 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.661 4.170 0.000 0.000 0.337 64 I C -0.149 175.985 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.585 121.803 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 0.000 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 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 -0.015 0.000 2.756 66 T HA 0.560 4.910 4.350 0.000 0.000 0.290 66 T C -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.683 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.238 124.454 121.223 -0.013 0.000 2.349 67 L HA 0.481 4.821 4.340 0.000 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.887 42.059 -0.032 0.000 1.135 67 L HN 0.655 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 0.000 0.000 0.252 68 K C -1.611 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.226 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.724 4.550 0.000 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 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 -0.230 176.949 177.300 -0.201 0.000 1.145 70 P CA 1.432 64.427 63.100 -0.175 0.000 0.795 70 P CB 0.415 31.958 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 4.335 4.170 0.000 0.000 0.280 71 I C 0.254 176.306 176.117 -0.108 0.000 1.027 71 I CA -0.570 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 6.024 126.150 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 0.000 0.000 0.281 72 E C -0.399 176.134 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.467 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 0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.099 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.157 107.686 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.278 45.421 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.624 122.213 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 0.000 0.000 0.294 75 I C 0.981 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.599 59.704 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.637 126.085 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 0.000 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.526 37.943 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.561 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 0.000 0.000 0.250 77 T C 0.602 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 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 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.336 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 0.000 0.000 0.267 78 N C -0.596 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 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 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.109 57.456 57.345 0.004 0.000 1.306 79 W CB 0.232 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.460 4.640 0.000 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.531 55.592 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 -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.010 120.376 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 0.000 0.000 0.208 81 D C 1.896 178.104 176.300 -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 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.003 0.000 2.160 83 E HA -0.258 4.092 4.350 0.000 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.351 58.009 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 0.000 0.000 0.209 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.609 57.980 56.287 0.141 0.000 0.930 84 K CB -0.125 32.389 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.303 120.264 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 0.000 0.000 0.248 85 I C 2.083 178.251 176.117 0.085 0.000 1.115 85 I CA 0.952 62.257 61.300 0.009 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 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.205 4.455 4.660 0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.628 58.766 57.345 -0.345 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.870 119.070 0.338 0.000 2.319 87 H HA -0.265 4.291 4.556 0.000 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 0.000 0.000 0.299 88 H C 2.050 177.422 175.328 0.074 0.000 1.097 88 H CA 2.346 58.522 56.048 0.213 0.000 1.311 88 H CB -0.294 29.545 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 4.226 4.350 0.000 0.000 0.265 89 T C 1.658 176.248 174.700 -0.182 0.000 1.038 89 T CA 1.483 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.613 4.527 0.000 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.163 58.000 -0.395 0.000 1.205 90 F CB -1.270 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 -0.100 120.227 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 91 Y C 1.829 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.261 59.352 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.557 38.460 -0.053 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.275 117.416 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 0.000 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 -0.152 0.000 0.890 92 N CB 0.080 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 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.338 4.350 0.000 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 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 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 0.000 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.987 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.000 0.000 0.299 95 R C -0.029 176.312 176.300 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 -2.983 116.937 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 0.000 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 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.297 126.113 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 0.000 0.000 0.298 97 A C -1.083 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.604 19.651 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.040 63.785 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.225 0.000 0.787 99 E N 1.066 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.209 4.350 0.000 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.714 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 0.000 0.000 0.211 100 E C -0.535 175.853 176.600 -0.353 0.000 0.986 100 E CA -0.390 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.182 0.000 1.046 100 E HN 0.198 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.964 4.556 0.000 0.000 0.344 101 H C -2.580 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.716 54.226 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.103 62.702 63.100 -0.492 0.000 0.776 102 P CB 0.744 31.779 31.700 -1.108 0.000 0.881 103 T N 3.551 118.045 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 0.000 0.000 0.297 103 T C -0.387 174.491 174.700 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 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 0.000 0.000 0.289 104 L C -1.040 175.888 176.870 0.097 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.543 124.815 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 0.000 0.000 0.268 105 L C 0.122 177.016 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.180 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 -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.647 4.997 4.350 0.000 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.083 121.303 120.200 0.033 0.000 2.393 107 E HA 0.733 5.084 4.350 0.000 0.000 0.265 107 E C -0.608 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.821 122.820 0.009 0.000 2.287 108 A HA 0.383 4.703 4.320 0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.359 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 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 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.627 0.000 0.794 110 L N -2.405 118.793 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 0.000 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.404 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.019 118.700 0.043 0.000 2.440 111 N HA 0.086 4.826 4.740 0.000 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.023 52.072 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 -0.010 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.068 0.000 1.183 112 P CA 0.101 63.252 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 2.952 123.367 120.400 0.026 0.000 2.144 113 K HA -0.277 4.043 4.320 0.000 0.000 0.209 113 K C 1.804 178.248 176.600 -0.261 0.000 1.047 113 K CA 2.071 58.263 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 1.720 179.281 177.584 -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 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.451 118.296 118.700 0.078 0.000 2.171 115 N HA -0.091 4.649 4.740 0.000 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.520 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.054 4.286 4.340 0.000 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.303 57.496 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 -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 0.000 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.473 56.400 0.034 0.000 0.804 117 E CB 0.041 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.599 121.925 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.781 32.500 -0.873 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.289 118.352 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 0.000 0.000 0.263 119 M C 1.018 177.334 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.473 32.410 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 4.253 4.350 0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.294 63.326 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 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.646 57.478 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 0.000 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.199 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 0.000 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 -1.015 31.324 32.600 -0.434 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.050 58.000 -0.129 0.000 1.290 124 F CB -0.706 38.037 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 1.941 178.585 176.600 0.072 0.000 0.986 125 E CA 1.455 57.952 56.400 0.163 0.000 0.849 125 E CB -0.068 29.737 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.457 112.092 114.554 -0.009 0.000 2.990 126 T HA 0.088 4.439 4.350 0.000 0.000 0.249 126 T C 1.285 175.851 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.146 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 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 0.000 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.383 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 0.000 0.000 0.249 128 N C -0.634 174.925 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.047 117.886 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 0.000 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 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.125 65.247 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 -1.400 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 5.059 4.320 0.000 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 1.153 20.155 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.459 119.316 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 0.000 0.000 0.277 132 M C -1.070 175.587 176.300 0.596 0.000 1.317 132 M CA -0.707 54.782 55.300 0.314 0.000 0.793 132 M CB 1.389 33.872 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.827 119.629 120.300 0.260 0.000 2.457 133 Y HA 0.649 5.199 4.550 0.000 0.000 0.322 133 Y C -2.362 173.582 175.900 0.074 0.000 1.218 133 Y CA -1.094 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.681 40.185 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.704 125.376 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 0.000 0.000 0.285 134 V C 0.032 175.915 176.094 -0.352 0.000 1.014 134 V CA -0.209 61.952 62.300 -0.232 0.000 0.831 134 V CB 0.924 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 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 0.000 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.547 51.463 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.219 121.761 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 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 0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.459 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 -0.196 4.124 4.320 0.000 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.660 53.677 52.037 -0.034 0.000 0.645 138 A CB -0.835 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 0.000 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.871 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.686 120.557 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 0.000 0.000 0.208 140 L C 2.594 179.517 176.870 0.088 0.000 1.095 140 L CA 1.095 55.980 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.936 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 0.000 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.185 59.412 58.200 0.044 0.000 0.999 141 S CB -0.238 62.981 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.795 121.223 0.049 0.000 2.012 142 L HA -0.107 4.233 4.340 0.000 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.752 41.335 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.029 120.309 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.286 59.361 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.744 121.961 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.026 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 -1.823 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 0.000 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.086 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.607 3.960 0.000 0.000 0.229 146 G HA3 -0.353 3.607 3.960 0.000 0.000 0.229 146 G C 0.349 175.194 174.900 -0.092 0.000 1.156 146 G CA 0.176 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.037 0.000 2.574 147 R HA 0.667 5.007 4.340 0.000 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.600 56.703 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 0.000 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 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 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -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 70.580 68.868 -0.202 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.196 109.991 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.447 3.960 0.000 0.000 0.294 150 G HA3 0.486 4.447 3.960 0.000 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 0.431 120.991 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 0.000 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 0.000 0.000 0.278 152 V C -0.112 175.988 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.311 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.916 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 0.000 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.127 54.840 0.032 0.000 0.816 153 L CB 0.913 42.995 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 0.503 5.143 4.640 0.000 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 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 0.000 0.000 0.276 155 S C 0.003 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.224 3.960 0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 0.000 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.003 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 0.007 0.000 2.338 157 D HA 0.161 4.801 4.640 0.000 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 40.965 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.502 108.301 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 0.000 0.000 0.206 158 G C 0.086 175.106 174.900 0.200 0.000 1.115 158 G CA 0.387 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.438 118.539 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 4.120 0.000 0.000 0.314 159 V C -0.598 175.466 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.496 115.951 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.106 4.350 0.000 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.185 69.989 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.665 119.714 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.497 31.239 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.591 119.363 118.700 0.121 0.000 2.448 162 N HA 0.443 5.183 4.740 0.000 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 2.344 40.832 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.148 123.042 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 0.000 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.466 33.222 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.319 31.700 -0.103 0.000 0.856 165 I N 3.892 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 0.000 0.000 0.291 165 I C -0.812 175.342 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.608 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.550 125.859 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.359 176.312 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.900 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.268 124.211 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.064 4.350 0.000 0.000 0.237 167 E C 1.127 177.715 176.600 -0.021 0.000 1.238 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.718 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.630 108.173 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 0.000 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.776 123.091 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.451 38.948 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.615 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.603 4.320 0.000 0.000 0.242 170 A C -0.534 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.349 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.191 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.903 126.818 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 0.000 0.000 0.280 171 L C -1.020 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.540 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.922 42.777 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.233 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.220 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.339 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 0.000 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 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 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.595 4.320 0.000 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.485 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.234 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.334 122.816 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.235 4.170 0.000 0.000 0.286 175 I C -0.094 176.016 176.117 -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 7.007 126.621 119.600 0.025 0.000 2.464 176 M HA 0.474 4.954 4.480 0.000 0.000 0.308 176 M C -0.589 175.720 176.300 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 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.373 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 0.000 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.670 31.809 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 0.000 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.846 126.081 120.400 -0.275 0.000 2.767 179 D HA 0.293 4.933 4.640 0.000 0.000 0.231 179 D C -0.688 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.481 54.277 54.000 -0.340 0.000 1.024 179 D CB -0.399 40.061 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.675 119.478 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 0.000 0.000 0.267 180 L C -0.943 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 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 2.574 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 0.000 0.000 0.282 181 A C 0.980 178.579 177.584 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 1.094 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 3.785 3.960 0.000 0.000 0.220 182 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 182 G C 1.439 176.362 174.900 0.039 0.000 1.121 182 G CA 1.368 46.502 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 0.000 0.000 0.231 183 R C 2.202 178.500 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 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 0.449 120.851 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 0.000 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.074 55.083 54.000 0.016 0.000 0.833 184 D CB -0.093 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.321 121.580 121.223 0.060 0.000 2.141 185 L HA -0.085 4.255 4.340 0.000 0.000 0.209 185 L C 2.267 179.204 176.870 0.113 0.000 1.094 185 L CA 1.541 56.444 54.840 0.106 0.000 0.763 185 L CB -0.771 41.362 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 T N -1.410 113.181 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 0.000 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.183 63.288 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.387 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 0.000 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 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 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.322 38.141 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 0.000 0.000 0.208 189 L C 2.322 179.034 176.870 -0.263 0.000 1.077 189 L CA 2.224 56.914 54.840 -0.249 0.000 0.747 189 L CB -1.076 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 0.000 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 -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.227 4.320 0.000 0.000 0.208 191 K C 1.672 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.517 56.287 -0.083 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 -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 0.000 0.000 0.266 192 I C 1.656 177.712 176.117 -0.102 0.000 1.257 192 I CA 0.821 61.960 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.366 4.340 0.000 0.000 0.211 193 L C 2.639 179.764 176.870 0.426 0.000 1.075 193 L CA 2.027 56.999 54.840 0.221 0.000 0.830 193 L CB -0.518 41.625 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.652 111.100 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.233 0.000 1.137 194 T CB -0.379 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 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 0.000 0.000 0.194 195 E C 2.317 178.867 176.600 -0.083 0.000 0.989 195 E CA 0.253 56.625 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 0.000 0.000 0.199 196 R C 0.213 176.281 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.030 30.300 -0.046 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.440 109.036 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.782 116.243 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.662 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.033 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.655 39.643 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.527 118.424 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 0.000 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.908 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.263 112.316 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 0.000 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.022 69.906 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.143 114.433 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 0.000 0.000 0.270 203 T C 1.939 176.661 174.700 0.038 0.000 1.088 203 T CA 1.033 63.153 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 0.457 123.301 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 0.000 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.644 52.708 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.468 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.121 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 4.350 0.000 0.000 0.193 205 E C 2.034 178.729 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 0.000 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.957 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.038 4.170 0.000 0.000 0.268 208 I C 1.997 177.984 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.200 38.212 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.069 120.812 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.853 4.120 0.000 0.000 0.250 209 V C 2.564 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.016 64.068 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.566 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.172 4.340 0.000 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.836 57.883 56.100 -0.087 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.141 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.074 4.566 4.640 0.000 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.520 54.489 54.000 -0.053 0.000 0.865 211 D CB 0.182 40.990 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.739 121.122 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.957 4.170 0.000 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 -0.237 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 1.195 121.552 120.400 -0.072 0.000 2.034 213 K HA -0.285 4.035 4.320 0.000 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.180 58.502 56.287 0.059 0.000 0.931 213 K CB -0.120 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.154 120.405 120.200 0.085 0.000 2.031 214 E HA -0.182 4.168 4.350 0.000 0.000 0.193 214 E C 2.202 178.871 176.600 0.115 0.000 0.994 214 E CA 1.512 57.960 56.400 0.080 0.000 0.800 214 E CB 0.022 29.738 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.111 0.000 2.025 215 K HA -0.048 4.272 4.320 0.000 0.000 0.207 215 K C 2.143 178.859 176.600 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 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 0.000 0.000 0.222 216 L C 0.848 177.836 176.870 0.197 0.000 1.096 216 L CA -0.421 54.502 54.840 0.139 0.000 0.857 216 L CB 0.269 42.361 42.059 0.056 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.608 120.075 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 0.000 0.000 0.417 217 C C -0.009 175.383 174.990 0.669 0.000 1.304 217 C CA -0.134 59.107 59.018 0.371 0.000 2.035 217 C CB -0.393 27.508 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.623 121.052 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 218 Y C -0.064 175.989 175.900 0.255 0.000 1.000 218 Y CA -1.125 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 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 2.723 122.773 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 0.000 0.000 0.284 219 V C -0.087 175.831 176.094 -0.293 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.386 122.820 -0.806 0.000 2.354 220 A HA 0.805 5.125 4.320 0.000 0.000 0.269 220 A C -0.140 176.742 177.584 -1.170 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.894 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.814 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 4.989 4.340 0.000 0.000 0.284 221 L C -0.030 176.620 176.870 -0.367 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.602 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 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.000 0.000 0.239 222 D C 0.138 176.349 176.300 -0.148 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 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 0.000 0.000 0.298 223 F C 2.244 178.000 175.800 -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 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.366 120.637 120.200 0.117 0.000 2.001 224 E HA -0.205 4.146 4.350 0.000 0.000 0.195 224 E C 0.818 177.453 176.600 0.058 0.000 1.002 224 E CA 1.252 57.701 56.400 0.082 0.000 0.819 224 E CB -0.286 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 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.012 4.729 4.740 0.000 0.000 0.269 225 N C 0.079 175.574 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.908 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 -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 0.000 0.000 0.208 226 E C 1.685 178.365 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.513 120.267 119.600 0.256 0.000 2.099 227 M HA 0.054 4.534 4.480 0.000 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.672 57.174 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.234 nan 8.290 nan 0.000 0.410 228 A N 0.488 123.376 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.632 54.712 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.420 115.018 114.554 0.073 0.000 2.746 229 T HA -0.030 4.320 4.350 0.000 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.602 63.743 62.100 0.069 0.000 1.142 229 T CB -0.609 68.292 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.713 122.820 0.151 0.000 1.917 230 A HA 0.069 4.390 4.320 0.000 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.016 54.142 52.037 0.149 0.000 0.633 230 A CB -1.248 17.868 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.642 122.222 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.975 54.039 52.037 0.046 0.000 0.620 231 A CB -0.905 18.121 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.134 115.588 115.700 0.037 0.000 2.442 232 S HA -0.003 4.467 4.470 0.000 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 0.000 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 -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.411 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 0.000 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 1.118 64.341 63.200 0.039 0.000 1.077 234 S HN 1.166 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 0.188 4.658 4.470 0.000 0.000 0.229 235 S C 0.978 175.597 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.122 119.125 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 0.000 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.028 0.000 2.459 237 E HA 0.028 4.378 4.350 0.000 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.019 0.000 0.957 237 E CB 0.635 30.351 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.710 121.117 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 0.000 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.147 56.287 0.019 0.000 0.880 238 K CB 1.600 34.093 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.980 118.715 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 0.000 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.968 4.550 0.000 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.192 58.100 -0.012 0.000 1.109 240 Y CB 0.914 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.639 4.350 0.000 0.000 0.284 241 E C -0.929 175.579 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 0.000 2.416 242 L HA 0.101 4.441 4.340 0.000 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.605 54.328 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 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 -2.223 118.188 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 0.000 0.000 0.276 244 D C 1.642 177.940 176.300 -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 40.664 40.800 0.007 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 -0.231 3.730 3.960 0.000 0.000 0.215 245 G HA3 -0.231 3.730 3.960 0.000 0.000 0.215 245 G C 1.039 175.938 174.900 -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 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.323 246 Q C 0.571 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.307 121.232 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 0.000 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.292 62.025 62.300 0.027 0.000 1.066 247 V CB 0.091 31.927 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.243 120.570 0.019 0.000 2.440 248 I HA 0.504 4.675 4.170 0.000 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.289 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.797 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 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 0.000 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.319 124.939 120.570 0.084 0.000 2.497 250 I HA 0.434 4.604 4.170 0.000 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 1.861 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 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 -0.111 0.000 2.176 252 N HA -0.020 4.720 4.740 0.000 0.000 0.187 252 N C 1.962 177.108 175.510 -0.607 0.000 1.043 252 N CA 1.093 53.966 53.050 -0.295 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 2.205 122.182 120.200 -0.372 0.000 2.253 253 E HA -0.336 4.014 4.350 0.000 0.000 0.202 253 E C 1.622 178.081 176.600 -0.234 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 0.000 0.000 0.259 254 R C 2.127 178.483 176.300 0.094 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.210 117.843 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.478 177.370 175.800 0.152 0.000 1.100 255 F CA -0.580 57.612 58.000 0.321 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 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.304 0.000 1.092 256 R CA 1.213 57.376 56.100 0.105 0.000 0.989 256 R CB -1.072 29.209 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.840 119.300 0.188 0.000 2.508 257 C HA 0.045 4.505 4.460 0.000 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.643 59.018 0.223 0.000 1.706 257 C CB -0.829 26.957 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.083 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.199 31.700 -0.360 0.000 0.802 259 E N -0.717 119.321 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.208 4.350 0.000 0.000 0.199 259 E C 1.091 177.263 176.600 -0.712 0.000 1.008 259 E CA 1.115 57.131 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.024 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.224 4.350 0.000 0.000 0.268 260 T C 1.777 176.200 174.700 -0.461 0.000 1.044 260 T CA 0.752 62.467 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.270 4.340 0.000 0.000 0.213 261 L C 1.960 178.466 176.870 -0.608 0.000 1.100 261 L CA 1.283 55.826 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.218 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.597 4.527 0.000 0.000 0.290 262 F C 0.835 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.081 119.788 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 263 Q C -2.150 173.675 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 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 -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.525 114.178 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 0.000 0.000 0.238 265 S C 1.567 176.261 174.600 0.157 0.000 1.010 265 S CA 0.928 59.174 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.718 4.527 0.000 0.000 0.300 266 F C 1.640 177.298 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.488 38.270 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.346 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 0.000 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.090 61.360 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 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.829 110.633 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 268 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 268 G C 0.103 174.998 174.900 -0.010 0.000 1.012 268 G CA 0.408 45.510 45.100 0.004 0.000 0.749 268 G HN 0.499 nan 8.290 nan 0.000 0.512 269 M N -0.107 119.480 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 0.000 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 0.000 0.000 0.194 270 E C 0.659 177.245 176.600 -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 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.837 4.470 0.000 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.339 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.396 124.185 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 0.000 0.000 0.260 272 A C 0.745 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.362 107.371 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 0.000 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.785 4.170 0.000 0.000 0.242 274 I C 2.812 178.961 176.117 0.052 0.000 0.998 274 I CA 2.550 63.829 61.300 -0.035 0.000 1.283 274 I CB -0.276 37.645 38.000 -0.131 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.560 118.631 119.070 0.202 0.000 2.395 275 H HA -0.016 4.540 4.556 0.000 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.507 57.681 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.397 120.183 120.200 -0.689 0.000 2.107 276 E HA -0.072 4.278 4.350 0.000 0.000 0.191 276 E C 1.952 178.530 176.600 -0.037 0.000 0.982 276 E CA 1.295 57.523 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.231 114.734 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.256 4.350 0.000 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.371 63.456 62.100 -0.025 0.000 1.139 277 T CB -0.229 68.604 68.868 -0.058 0.000 0.874 277 T HN 0.149 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.546 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.542 63.674 62.100 0.054 0.000 1.151 278 T CB -0.480 68.456 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.986 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.942 117.817 118.700 0.099 0.000 2.223 280 N HA -0.189 4.551 4.740 0.000 0.000 0.185 280 N C 1.999 177.451 175.510 -0.096 0.000 1.016 280 N CA 1.016 54.067 53.050 0.002 0.000 0.863 280 N CB -0.261 38.264 38.487 0.063 0.000 0.983 280 N HN 0.203 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.428 4.470 0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.310 120.737 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 0.000 0.000 0.242 282 I C 1.837 177.767 176.117 -0.310 0.000 1.091 282 I CA 1.050 62.149 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 0.176 119.548 119.600 -0.381 0.000 2.691 283 M HA -0.028 4.452 4.480 0.000 0.000 0.227 283 M C 1.492 177.722 176.300 -0.116 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.250 0.000 1.034 283 M CB -0.377 32.044 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 0.000 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.199 120.485 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 0.000 0.000 0.370 285 C C 0.409 175.395 174.990 -0.006 0.000 1.217 285 C CA -0.979 58.042 59.018 0.005 0.000 2.254 285 C CB 1.044 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.119 120.514 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 0.000 0.000 0.238 286 D C 0.858 177.139 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.170 122.728 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.962 4.170 0.000 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.246 62.546 61.300 -0.000 0.000 1.363 287 I CB -0.543 37.459 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.587 4.640 0.000 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.563 55.568 54.000 0.009 0.000 0.851 288 D CB -0.008 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.579 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 0.000 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.031 61.364 61.300 0.055 0.000 1.361 289 I CB 0.067 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.531 123.055 120.500 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 0.000 0.000 0.232 290 R C 2.082 178.482 176.300 0.168 0.000 1.117 290 R CA 1.341 57.463 56.100 0.037 0.000 0.981 290 R CB -0.444 29.897 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.838 121.343 120.400 0.175 0.000 2.211 291 K HA -0.121 4.199 4.320 0.000 0.000 0.203 291 K C 0.911 177.617 176.600 0.176 0.000 1.050 291 K CA 1.365 57.775 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.372 121.850 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 0.000 0.000 0.196 292 D C 2.087 178.433 176.300 0.077 0.000 0.985 292 D CA 0.811 54.874 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 0.373 121.619 121.223 0.038 0.000 2.043 293 L HA -0.205 4.135 4.340 0.000 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 -1.215 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.742 119.580 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.186 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 0.000 0.000 0.227 295 A C 0.392 178.022 177.584 0.077 0.000 1.259 295 A CA 0.137 52.243 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.531 119.273 118.700 0.069 0.000 2.673 296 N HA 0.069 4.809 4.740 0.000 0.000 0.265 296 N C -1.475 174.054 175.510 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 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.311 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 0.000 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.040 0.000 0.937 297 N CB 0.949 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 0.000 0.000 0.286 298 V C 0.180 176.285 176.094 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 4.645 124.255 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 0.000 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.835 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 2.144 117.847 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 0.000 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 0.000 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 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.306 108.432 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 302 G C 1.739 176.507 174.900 -0.221 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 0.534 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.347 4.350 0.000 0.000 0.260 303 T C 2.375 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 0.000 1.085 303 T CB -0.219 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 -0.819 113.639 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 0.000 0.000 0.250 304 T C 1.613 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.138 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 0.265 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.219 4.699 4.480 0.000 0.000 0.258 305 M C -0.328 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.461 120.300 0.007 0.000 2.846 306 Y HA -0.006 4.544 4.550 0.000 0.000 0.352 306 Y C -1.785 174.089 175.900 -0.044 0.000 1.298 306 Y CA -1.713 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.022 177.300 -0.152 0.000 1.179 307 P CA 1.590 64.585 63.100 -0.175 0.000 0.763 307 P CB 0.541 31.986 31.700 -0.425 0.000 0.806 308 G N 2.305 111.035 108.800 -0.116 0.000 2.143 308 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 308 G C 0.714 175.591 174.900 -0.038 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.507 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 0.000 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.312 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 0.000 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.860 53.920 52.037 0.039 0.000 0.614 310 A CB -0.744 18.265 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.526 119.855 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.880 54.839 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.294 4.340 0.000 0.000 0.234 312 R C 2.149 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.636 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.399 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 -0.137 4.343 4.480 0.000 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.281 56.634 55.300 0.088 0.000 1.114 313 M CB -0.680 32.027 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 0.000 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.436 120.802 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 0.000 0.000 0.200 315 K C 1.805 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.368 56.609 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 0.718 120.859 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.257 4.350 0.000 0.000 0.190 316 E C 1.996 178.613 176.600 0.029 0.000 0.982 316 E CA 0.964 57.299 56.400 -0.108 0.000 0.803 316 E CB 0.056 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.457 120.570 0.095 0.000 3.030 317 I HA -0.038 4.132 4.170 0.000 0.000 0.270 317 I C 2.190 178.362 176.117 0.092 0.000 1.211 317 I CA 0.937 62.336 61.300 0.164 0.000 1.479 317 I CB -0.524 37.646 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.110 4.240 4.350 0.000 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.376 63.465 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.036 122.835 122.820 -0.035 0.000 2.255 319 A HA 0.479 4.800 4.320 0.000 0.000 0.206 319 A C 1.990 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.312 52.320 52.037 -0.048 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.186 119.001 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 0.000 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.370 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 0.514 4.834 4.320 0.000 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.327 18.463 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 0.630 177.884 177.300 -0.076 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 1.419 117.089 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.325 4.470 0.000 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.768 59.936 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.988 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 0.000 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.371 62.452 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 1.628 121.173 119.600 -0.092 0.000 2.409 325 M HA 0.448 4.928 4.480 0.000 0.000 0.329 325 M C -0.341 175.898 176.300 -0.101 0.000 1.180 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.321 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.173 123.543 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 0.000 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 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 0.580 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 0.000 0.000 0.299 327 I C -0.520 175.642 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.870 120.400 0.097 0.000 2.635 328 K HA 0.392 4.713 4.320 0.000 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.869 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.419 4.170 0.000 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.069 329 I CA -0.743 60.587 61.300 0.051 0.000 1.237 329 I CB -0.014 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.557 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 0.000 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 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 61.861 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 1.479 64.559 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.669 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 0.000 0.000 0.193 334 E C 1.903 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.069 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.044 4.340 0.000 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.609 119.635 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.194 4.320 0.000 0.000 0.201 336 K C 0.184 176.559 176.600 -0.376 0.000 1.046 336 K CA 1.180 57.251 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.095 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.000 0.000 0.260 337 Y C 1.499 177.480 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.025 115.819 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.914 60.184 58.200 0.116 0.000 1.042 338 S CB -0.438 62.796 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.039 119.955 119.914 0.132 0.000 2.250 339 V HA -0.259 3.862 4.120 0.000 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 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.079 121.418 121.300 0.065 0.000 2.381 340 W HA -0.092 4.569 4.660 0.000 0.000 0.301 340 W C 2.249 178.786 176.519 0.029 0.000 1.205 340 W CA 1.550 58.917 57.345 0.037 0.000 1.285 340 W CB -0.125 29.350 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.221 120.937 120.570 0.243 0.000 2.315 341 I HA -0.162 4.008 4.170 0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.444 62.827 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 0.134 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.951 45.100 0.013 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 343 G C 2.016 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.049 115.417 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.413 4.470 0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.008 58.929 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.825 121.304 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.109 62.370 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.120 4.340 0.000 0.000 0.212 346 L C 2.380 178.874 176.870 -0.627 0.000 1.073 346 L CA 2.371 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.082 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.469 120.978 122.820 -0.622 0.000 2.067 347 A HA -0.067 4.253 4.320 0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.062 0.000 1.156 347 A CA 1.231 52.942 52.037 -0.543 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.682 4.470 0.000 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 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 3.084 124.320 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 0.000 0.000 0.280 349 L C 1.344 178.276 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.593 117.340 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 0.000 0.000 0.229 350 S C 1.421 176.062 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 58.200 0.070 0.000 1.002 350 S CB -0.277 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.763 113.829 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 0.000 0.000 0.249 351 T C 1.063 175.772 174.700 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 1.819 121.689 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 0.000 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.112 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 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 -0.224 4.117 4.340 0.000 0.000 0.206 353 Q C 1.776 177.781 176.000 0.010 0.000 0.987 353 Q CA 1.875 57.774 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 -0.990 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 0.000 0.000 0.212 354 Q C 1.075 176.941 176.000 -0.224 0.000 0.970 354 Q CA 0.595 56.329 55.803 -0.115 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.968 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 0.000 0.000 0.247 355 M C -0.438 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.165 54.795 55.300 -0.566 0.000 1.030 355 M CB 0.178 32.283 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.964 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.671 4.660 0.000 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.543 56.709 57.345 -0.154 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.675 125.521 120.570 0.459 0.000 2.436 357 I HA 0.009 4.180 4.170 0.000 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.283 61.241 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 0.000 0.000 0.283 358 T C 1.194 175.804 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.817 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 0.000 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.894 119.800 -0.102 0.000 1.967 360 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 360 Q C 1.949 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.739 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.373 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.854 58.244 56.400 -0.017 0.000 0.812 361 E CB -0.436 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 1.679 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 0.000 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.183 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.277 0.000 1.121 362 Y CB -0.336 37.722 38.460 -0.670 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.304 120.400 -0.270 0.000 2.271 363 D HA -0.183 4.457 4.640 0.000 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.686 55.521 54.000 -0.275 0.000 0.878 363 D CB -0.085 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.519 119.576 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.498 4.350 0.000 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 0.000 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.542 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.358 108.310 108.800 -0.219 0.000 2.829 366 G HA2 -0.141 3.820 3.960 0.000 0.000 0.628 366 G HA3 -0.141 3.820 3.960 0.000 0.000 0.628 366 G C -1.607 173.331 174.900 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 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.920 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 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 0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.122 59.425 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 0.000 0.000 0.242 369 I C 2.176 178.371 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 61.300 0.133 0.000 1.314 369 I CB -0.593 37.497 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.494 119.526 119.914 0.176 0.000 2.951 370 V HA -0.191 3.929 4.120 0.000 0.000 0.255 370 V C 2.450 178.584 176.094 0.067 0.000 1.088 370 V CA 1.647 64.022 62.300 0.126 0.000 1.109 370 V CB -0.884 31.038 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.500 120.603 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 0.000 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.547 57.616 56.048 0.035 0.000 1.309 371 H CB -0.165 29.627 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 0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535