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 1o1f_1_1 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 -0.000 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.204 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 -2.153 118.210 120.400 -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 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.487 40.226 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 4 E C 1.351 177.999 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.979 112.608 114.554 0.056 0.000 2.851 5 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 5 T C 1.970 176.765 174.700 0.158 0.000 1.043 5 T CA 1.440 63.578 62.100 0.063 0.000 1.140 5 T CB -0.624 68.246 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.000 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.459 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.689 122.820 0.202 0.000 2.409 7 A HA 0.579 4.899 4.320 -0.000 0.000 0.262 7 A C 0.058 177.755 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 52.037 0.168 0.000 0.790 7 A CB 0.035 19.191 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.372 123.654 121.223 0.099 0.000 2.344 8 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 8 L C -0.661 176.215 176.870 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 43.707 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.183 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 9 V C -0.811 175.361 176.094 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 33.409 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.089 0.000 2.316 10 C HA 0.653 5.113 4.460 -0.000 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.143 0.000 1.450 10 C CB 0.260 28.036 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 11 D C -0.292 176.058 176.300 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 2.897 121.644 118.700 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 -0.230 52.830 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 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 0.484 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.818 114.876 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.429 59.627 58.200 -0.003 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.072 108.898 108.800 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 0.022 174.929 174.900 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 1.211 122.411 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.355 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.178 121.830 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.622 4.120 -0.000 0.000 0.292 17 V C -0.176 175.712 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.796 33.045 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.950 123.250 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.479 176.037 176.600 -0.139 0.000 0.947 18 K CA -0.056 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.768 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.021 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 0.025 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 -1.664 173.147 174.900 -0.148 0.000 1.308 20 G CA -0.751 44.316 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 5.226 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 58.082 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.982 124.927 122.820 0.208 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.003 52.037 0.055 0.000 0.761 22 A CB -0.675 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.117 45.285 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.968 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 -0.000 0.000 0.236 24 D C 0.596 177.076 176.300 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 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.734 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 25 D C 0.180 176.619 176.300 0.232 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.924 122.820 0.122 0.000 2.606 26 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 26 A C -2.713 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.179 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.560 20.484 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.103 62.269 63.100 -1.557 0.000 0.763 27 P CB 0.894 31.637 31.700 -1.596 0.000 0.810 28 R N 3.294 123.525 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.452 4.340 -0.000 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.089 57.086 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 -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.707 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 -0.000 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.853 62.300 0.061 0.000 0.882 30 V CB 0.862 32.671 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.583 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 31 F C -3.137 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.335 40.338 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 -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.110 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.099 31.700 -0.018 0.000 0.876 33 S N 2.342 117.934 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 -0.000 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.353 120.726 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.478 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.555 121.359 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.747 4.120 -0.000 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.126 111.916 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 36 G C -0.827 174.111 174.900 0.062 0.000 1.127 36 G CA -0.680 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.275 122.797 120.500 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 0.037 0.000 0.975 37 R CA -2.337 53.785 56.100 0.035 0.000 0.867 37 R CB 1.887 32.188 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 -0.237 177.050 177.300 -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 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.647 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 -0.000 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.572 108.800 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 -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.006 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.789 117.154 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.017 176.140 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.476 121.112 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 -0.000 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.334 33.970 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.511 122.440 119.914 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 1.687 63.998 62.300 0.020 0.000 1.089 45 V CB -0.350 31.482 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.280 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.998 120.614 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 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 55.811 55.300 0.028 0.000 0.982 47 M CB 1.422 34.049 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.105 108.702 108.800 0.011 0.000 2.522 48 G HA2 0.321 4.281 3.960 -0.000 0.000 0.304 48 G HA3 0.321 4.281 3.960 -0.000 0.000 0.304 48 G C -0.816 174.086 174.900 0.004 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 -0.000 0.000 0.290 49 Q C -0.227 175.750 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.616 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 2.703 123.070 120.400 -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 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.411 120.727 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.348 54.297 54.000 -0.086 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 53 Y C -0.550 175.264 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.876 121.755 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.222 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 3.939 112.673 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.949 46.076 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -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 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.160 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.372 122.820 -0.085 0.000 1.970 58 A HA -0.171 4.149 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 1.052 53.022 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.798 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.785 120.531 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -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 -0.350 115.303 115.700 -0.078 0.000 2.399 60 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 60 S C 1.259 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.149 59.304 58.200 -0.076 0.000 0.983 60 S CB -0.201 62.958 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.686 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.487 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.332 120.109 120.500 -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 -0.039 0.000 1.117 62 R CA 1.494 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G C 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.929 46.025 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.180 118.389 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 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 60.941 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 0.589 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 65 L C -0.281 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.162 114.383 114.554 -0.014 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 0.685 69.542 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.240 124.456 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.887 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.971 123.331 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.610 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.255 34.742 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 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.913 56.117 58.100 -0.117 0.000 1.234 69 Y CB 0.925 39.314 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.199 120.687 120.570 -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 -0.109 0.000 1.027 71 I CA -0.570 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.249 39.172 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.023 126.149 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.397 176.136 176.600 -0.112 0.000 0.986 72 E CA -0.399 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 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.042 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 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 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 75 I C 0.979 177.038 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.260 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.079 120.570 -0.203 0.000 2.436 76 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.406 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.529 37.945 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.558 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 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 -0.595 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.160 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.693 4.660 -0.000 0.000 0.264 79 W C 1.977 178.501 176.519 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 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 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 1.534 55.595 54.000 0.101 0.000 0.831 80 D CB -0.209 40.635 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.013 120.373 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.178 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 0.469 119.929 119.600 -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 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.235 119.967 120.200 0.004 0.000 2.160 83 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 83 E C 1.853 178.692 176.600 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 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.197 120.697 120.400 0.165 0.000 2.026 84 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 84 K C 2.208 178.903 176.600 0.158 0.000 1.048 84 K CA 1.605 57.977 56.287 0.142 0.000 0.929 84 K CB -0.124 32.390 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.307 120.261 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.081 178.249 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.010 0.000 1.392 85 I CB -0.320 37.564 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 -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.625 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.338 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.526 0.000 1.285 87 H CB -0.444 29.673 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.638 118.657 119.070 0.375 0.000 2.352 88 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 88 H C 2.048 177.420 175.328 0.073 0.000 1.097 88 H CA 2.338 58.514 56.048 0.214 0.000 1.311 88 H CB -0.290 29.549 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.081 114.652 114.554 0.028 0.000 2.737 89 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 89 T C 1.656 176.246 174.700 -0.183 0.000 1.038 89 T CA 1.482 63.546 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.471 120.308 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 90 F C 2.247 177.840 175.800 -0.345 0.000 1.120 90 F CA 0.398 58.161 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 1.828 177.695 175.900 -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 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.273 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.079 38.368 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 -0.013 4.337 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 0.931 57.174 56.400 -0.262 0.000 0.802 93 E CB -0.083 29.431 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.281 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.984 116.937 119.914 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 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 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 3.294 126.110 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 97 A C -1.085 176.409 177.584 -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 -0.159 nan 4.420 nan 0.000 0.221 98 P C 0.690 177.837 177.300 -0.256 0.000 1.150 98 P CA 1.036 63.780 63.100 -0.593 0.000 0.800 98 P CB 0.203 31.167 31.700 -1.227 0.000 0.787 99 E N 1.068 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.141 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 57.083 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 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.724 120.879 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.500 120.467 119.070 -0.172 0.000 2.547 101 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 101 H C -2.580 172.599 175.328 -0.249 0.000 1.048 101 H CA -1.718 54.224 56.048 -0.178 0.000 1.204 101 H CB 2.310 31.979 29.762 -0.155 0.000 1.493 101 H HN 0.035 nan 8.280 nan 0.000 0.511 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.703 63.100 -0.490 0.000 0.776 102 P CB 0.744 31.781 31.700 -1.106 0.000 0.881 103 T N 3.552 118.046 114.554 -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 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 104 L C -1.040 175.889 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 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 3.541 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.120 177.014 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.183 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.442 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 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 1.085 121.304 120.200 0.033 0.000 2.393 107 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 107 E C -0.607 175.998 176.600 0.008 0.000 0.941 107 E CA -1.641 54.786 56.400 0.044 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 0.999 123.824 122.820 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 -0.103 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 1.619 64.555 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.628 0.000 0.794 110 L N -2.409 118.789 121.223 -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 -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.402 41.673 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.016 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.020 52.075 53.050 0.076 0.000 0.909 111 N CB 0.594 39.130 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.069 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.952 123.368 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.071 58.264 56.287 -0.156 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.594 53.579 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.293 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.327 54.516 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 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 1.307 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.057 57.477 56.400 0.034 0.000 0.804 117 E CB 0.039 29.727 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.600 121.926 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.372 57.472 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.350 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.472 32.411 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -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 1.299 63.330 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 121 Q C 2.200 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.340 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.044 120.649 120.570 0.059 0.000 2.500 122 I HA -0.236 3.934 4.170 -0.000 0.000 0.252 122 I C 2.442 178.644 176.117 0.141 0.000 1.142 122 I CA 0.399 61.777 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.183 nan 8.210 nan 0.000 0.430 123 M N -0.050 119.554 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 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 -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.942 178.585 176.600 0.072 0.000 0.986 125 E CA 1.453 57.951 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.455 112.093 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.438 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 -0.106 61.906 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.848 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.382 58.000 0.046 0.000 1.361 127 F CB -0.452 38.546 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.167 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.635 174.925 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 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 -2.046 117.887 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.160 0.000 1.153 130 P CA 2.123 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.399 121.472 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 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 0.201 0.000 0.680 131 A CB 1.152 20.153 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.321 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.596 0.000 1.317 132 M CA -0.708 54.780 55.300 0.313 0.000 0.793 132 M CB 1.387 33.869 32.600 -0.197 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.627 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.094 58.100 0.150 0.000 1.116 133 Y CB 1.678 40.182 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.708 125.379 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.939 4.120 -0.000 0.000 0.285 134 V C 0.033 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.665 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.769 128.523 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 135 A C -0.328 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.756 nan 8.150 nan 0.000 0.491 136 I N 1.216 121.759 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 136 I C 1.431 177.524 176.117 -0.040 0.000 1.016 136 I CA 0.009 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.326 39.284 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.203 123.978 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 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 2.003 57.794 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 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 1.659 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.129 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 -0.224 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 1.869 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.558 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 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 0.202 115.935 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.185 59.411 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.796 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.306 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.465 53.374 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.821 113.810 115.700 -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 -0.544 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -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 0.348 175.194 174.900 -0.091 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 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.823 110.742 114.554 0.018 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.022 174.682 174.700 -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 1.119 115.622 114.554 -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 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.199 109.993 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 150 G C -2.198 172.695 174.900 -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 0.435 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 151 I C -0.829 175.280 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.720 62.300 0.001 0.000 0.900 152 V CB 1.486 33.308 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.918 43.000 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 154 D C -1.422 174.913 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 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 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.735 63.931 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.687 111.494 108.800 0.011 0.000 3.387 156 G HA2 0.263 4.223 3.960 -0.000 0.000 0.194 156 G HA3 0.263 4.223 3.960 -0.000 0.000 0.194 156 G C 0.249 175.150 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.202 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 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 0.084 175.104 174.900 0.201 0.000 1.115 158 G CA 0.386 45.508 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.446 118.532 119.914 0.106 0.000 2.914 159 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 159 V C -0.599 175.464 176.094 -0.050 0.000 1.084 159 V CA -0.819 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.040 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.185 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 0.666 119.715 119.070 -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 -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.590 119.362 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.473 33.228 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.120 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.896 124.444 120.570 -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 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.625 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.553 125.862 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.360 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.388 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.231 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 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 -0.125 174.832 174.900 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 2.771 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.739 57.382 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.036 129.618 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.603 4.320 -0.000 0.000 0.242 170 A C -0.535 176.598 177.584 -0.753 0.000 1.069 170 A CA -0.349 51.436 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.908 126.823 121.223 -0.514 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 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.920 42.775 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 0.988 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.339 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 173 H C 1.196 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.275 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 -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.332 122.813 120.570 -0.148 0.000 2.683 175 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 175 I C -0.094 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.770 62.027 61.300 -0.072 0.000 1.429 175 I CB 0.558 38.515 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.003 126.618 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.000 0.000 0.308 176 M C -0.590 175.719 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.836 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.730 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 1.671 31.809 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.157 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.082 120.400 -0.274 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 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.400 40.061 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.000 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.569 43.569 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 0.036 19.039 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 1.367 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.446 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.734 178.065 176.300 0.052 0.000 0.992 184 D CA 1.070 55.079 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 185 L C 2.266 179.204 176.870 0.113 0.000 1.105 185 L CA 1.540 56.443 54.840 0.106 0.000 0.775 185 L CB -0.771 41.362 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.410 113.181 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.287 62.100 0.009 0.000 1.139 186 T CB -0.098 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.026 120.386 120.400 0.020 0.000 2.277 187 D HA 0.020 4.660 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 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.003 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.911 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.255 121.389 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 189 L C 2.324 179.036 176.870 -0.263 0.000 1.077 189 L CA 2.229 56.920 54.840 -0.248 0.000 0.747 189 L CB -1.078 40.895 42.059 -0.142 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.329 119.796 119.600 -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 2.779 57.947 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.536 120.870 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.278 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.611 30.844 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.327 119.054 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 192 I C 1.654 177.709 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.956 61.300 -0.269 0.000 1.465 192 I CB -0.225 37.515 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.450 122.669 121.223 -0.008 0.000 2.357 193 L HA 0.026 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 0.220 0.000 0.830 193 L CB -0.518 41.626 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.234 0.000 1.137 194 T CB -0.379 68.596 68.868 0.178 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 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 0.214 176.282 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.244 30.028 30.300 -0.045 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 -0.960 173.614 174.900 -0.543 0.000 1.135 197 G CA -0.351 44.522 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.303 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.308 56.638 58.100 -0.257 0.000 1.079 198 Y CB 1.956 40.205 38.460 -0.352 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.035 63.060 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.416 124.378 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.144 177.267 176.094 0.047 0.000 1.062 201 V CA 0.687 63.010 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.153 114.422 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.029 63.150 62.100 0.034 0.000 1.127 203 T CB -0.989 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 0.461 123.305 122.820 0.040 0.000 2.206 204 A HA 0.088 4.408 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 0.646 52.710 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 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.217 122.781 120.500 0.107 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.433 58.547 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 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.726 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.974 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.998 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 209 V C 2.564 178.502 176.094 -0.259 0.000 1.061 209 V CA 2.017 64.069 62.300 -0.413 0.000 1.064 209 V CB -0.580 30.903 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.168 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 1.833 57.880 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.649 nan 8.270 nan 0.000 0.440 211 D N 0.145 120.489 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.490 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.956 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 0.745 61.823 61.300 -0.370 0.000 1.353 212 I CB -0.239 37.470 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 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 2.183 58.505 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 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 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.514 57.962 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.028 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.256 121.578 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.847 177.835 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.269 42.362 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.075 119.300 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 0.670 0.000 1.304 217 C CA -0.134 59.107 59.018 0.372 0.000 2.035 217 C CB -0.394 27.507 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.620 121.049 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.727 122.777 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 219 V C -0.087 175.830 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.864 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 220 A C -0.139 176.743 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.099 120.760 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 221 L C -0.029 176.622 176.870 -0.366 0.000 1.065 221 L CA -0.576 53.993 54.840 -0.451 0.000 0.806 221 L CB 0.596 42.485 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.138 176.350 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.701 120.547 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 223 F C 2.244 178.001 175.800 -0.072 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.640 120.200 0.118 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.058 0.000 1.002 224 E CA 1.256 57.705 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.012 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.000 0.000 0.269 225 N C 0.079 175.574 175.510 -0.024 0.000 1.204 225 N CA 0.178 53.230 53.050 0.003 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 -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.687 178.366 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.269 119.600 0.256 0.000 2.099 227 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 227 M C 2.252 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.177 55.300 0.336 0.000 1.124 227 M CB -1.252 31.505 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.484 123.373 122.820 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 2.631 54.711 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 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 1.597 63.738 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.712 122.820 0.151 0.000 1.917 230 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.011 54.138 52.037 0.149 0.000 0.633 230 A CB -1.246 17.870 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.640 122.224 122.820 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 1.974 54.038 52.037 0.046 0.000 0.620 231 A CB -0.904 18.122 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.590 115.700 0.037 0.000 2.442 232 S HA -0.003 4.467 4.470 -0.000 0.000 0.236 232 S C 0.728 175.345 174.600 0.028 0.000 1.007 232 S CA 0.828 59.046 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 1.937 117.659 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.431 233 S C 0.415 175.034 174.600 0.031 0.000 0.807 233 S CA 0.249 58.471 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 1.690 117.413 115.700 0.039 0.000 2.671 234 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.117 64.340 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 -0.000 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.039 0.000 2.354 236 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.063 54.806 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.470 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.713 121.120 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.318 175.312 176.600 0.051 0.000 1.002 238 K CA -0.153 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.364 4.834 4.470 -0.000 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.167 63.401 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.569 125.596 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.933 175.576 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.442 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 -0.611 54.322 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 -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.267 64.394 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.229 118.182 120.400 0.018 0.000 2.541 244 D HA 0.103 4.743 4.640 -0.000 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.797 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 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 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.678 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.295 121.219 119.914 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 -0.294 62.023 62.300 0.027 0.000 1.066 247 V CB 0.097 31.933 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.660 125.242 120.570 0.020 0.000 2.440 248 I HA 0.504 4.674 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 0.290 61.545 61.300 -0.074 0.000 1.306 248 I CB 1.796 39.640 38.000 -0.260 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.164 121.799 114.554 0.135 0.000 2.823 249 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 249 T C -0.793 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.549 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.320 124.940 120.570 0.084 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C 0.842 176.965 176.117 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 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 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 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 252 N C 1.961 177.108 175.510 -0.605 0.000 1.043 252 N CA 1.093 53.966 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.204 122.182 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.245 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 254 R C 2.128 178.485 176.300 0.095 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.207 117.846 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.480 177.372 175.800 0.153 0.000 1.100 255 F CA -0.579 57.614 58.000 0.322 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.046 120.502 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 256 R C 2.167 178.650 176.300 0.305 0.000 1.092 256 R CA 1.213 57.376 56.100 0.106 0.000 0.989 256 R CB -1.073 29.209 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.000 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 0.078 0.000 2.078 257 C HN 0.214 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 -0.082 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.718 119.321 120.200 -0.268 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 -0.713 0.000 1.008 259 E CA 1.113 57.129 56.400 -0.641 0.000 0.843 259 E CB -0.252 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.024 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.467 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 261 L C 1.960 178.466 176.870 -0.607 0.000 1.100 261 L CA 1.282 55.825 54.840 -0.494 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.053 118.844 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.974 58.000 0.025 0.000 1.445 262 F CB 0.067 39.072 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.076 119.784 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.594 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.606 30.090 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.793 63.814 63.100 -0.131 0.000 0.777 264 P CB 0.415 32.057 31.700 -0.098 0.000 0.814 265 S N -1.521 114.183 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 265 S C 1.568 176.262 174.600 0.158 0.000 1.010 265 S CA 0.930 59.177 58.200 0.078 0.000 0.972 265 S CB -1.575 61.686 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 266 F C 1.642 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.643 58.000 -0.201 0.000 1.395 266 F CB -0.491 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.207 116.346 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 268 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.103 119.483 119.600 -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 -0.509 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.660 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.210 29.903 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 4.836 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 1.338 64.497 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.394 124.184 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.000 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.374 108.800 -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 -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.565 118.627 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 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 1.503 57.677 56.048 0.210 0.000 1.356 275 H CB -0.762 29.149 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.954 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.298 57.527 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.376 63.461 62.100 -0.025 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.546 114.554 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 1.545 63.677 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.288 120.300 0.001 0.000 2.163 279 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.525 59.639 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 -0.946 117.814 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.065 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.636 116.283 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 282 I C 1.836 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.000 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -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 -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.478 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 1.203 120.489 119.300 -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 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.044 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 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 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.247 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 0.881 121.280 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.565 55.571 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 -1.909 118.662 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 289 I C 1.867 178.023 176.117 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 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.059 120.500 0.040 0.000 2.152 290 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 290 R C 2.085 178.485 176.300 0.168 0.000 1.117 290 R CA 1.348 57.470 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.842 121.347 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 291 K C 0.914 177.619 176.600 0.176 0.000 1.050 291 K CA 1.371 57.782 56.287 0.206 0.000 0.945 291 K CB -0.071 32.505 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.366 121.844 120.400 0.130 0.000 2.084 292 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 292 D C 2.088 178.435 176.300 0.077 0.000 0.985 292 D CA 0.807 54.870 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.218 40.762 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.739 119.583 120.300 0.036 0.000 2.293 294 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.198 175.900 0.038 0.000 1.137 294 Y CA 0.957 59.082 58.100 0.041 0.000 1.202 294 Y CB -0.530 37.956 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.189 122.820 0.189 0.000 2.337 295 A HA 0.133 4.453 4.320 -0.000 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.139 52.246 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.528 119.269 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.476 174.052 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 -0.000 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.040 0.000 0.937 297 N CB 0.950 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.874 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 298 V C 0.181 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.824 62.300 0.017 0.000 0.928 298 V CB 1.415 33.244 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.644 124.255 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 -0.000 0.000 0.342 299 M C -0.199 176.104 176.300 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 34.448 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 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 0.407 4.367 3.960 -0.000 0.000 0.686 301 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.302 108.437 108.800 -0.102 0.000 2.469 302 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 302 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.325 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 303 T C 2.374 176.920 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.821 113.636 114.554 -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 -0.139 61.917 62.100 -0.072 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 0.261 119.704 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.461 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.000 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.710 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.584 64.579 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 31.700 -0.426 0.000 0.806 308 G N 2.304 111.034 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 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 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.095 120.503 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 -0.000 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.048 63.442 61.300 0.156 0.000 1.431 309 I CB -0.107 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.314 123.167 122.820 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 1.861 53.921 52.037 0.039 0.000 0.614 310 A CB -0.745 18.264 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.525 119.856 120.400 -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 0.883 54.843 54.000 -0.067 0.000 0.830 311 D CB -0.328 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 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.694 56.635 56.100 -0.265 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.601 120.194 119.600 -0.012 0.000 2.229 313 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 313 M C 2.062 178.394 176.300 0.054 0.000 1.063 313 M CA 1.278 56.631 55.300 0.089 0.000 1.114 313 M CB -0.678 32.029 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.919 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.396 57.206 55.803 0.012 0.000 0.843 314 Q CB -0.087 28.645 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.293 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 0.366 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.723 120.863 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.968 57.303 56.400 -0.108 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.171 119.456 120.570 0.096 0.000 3.030 317 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 317 I C 2.190 178.363 176.117 0.092 0.000 1.211 317 I CA 0.938 62.336 61.300 0.164 0.000 1.479 317 I CB -0.524 37.645 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.924 115.496 114.554 0.030 0.000 2.684 318 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.375 63.464 62.100 -0.019 0.000 1.148 318 T CB -0.793 68.057 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.801 4.320 -0.000 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.885 123.736 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 -0.000 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.328 18.462 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.076 0.000 1.195 322 P CA 0.172 63.251 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 1.421 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.990 113.537 114.554 -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 62.451 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 1.630 121.175 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.177 123.546 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 326 K C -1.456 175.153 176.600 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 3.745 124.322 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.521 175.641 176.117 0.075 0.000 0.984 327 I CA -0.169 61.174 61.300 0.072 0.000 1.250 327 I CB 1.459 39.481 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.403 126.861 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 328 K C -1.884 174.755 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.060 126.662 120.570 0.054 0.000 2.282 329 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 329 I C -0.053 176.084 176.117 0.033 0.000 1.090 329 I CA -0.743 60.588 61.300 0.051 0.000 1.231 329 I CB -0.017 38.017 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.285 125.872 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 330 I C 0.654 176.779 176.117 0.013 0.000 1.028 330 I CA 0.164 61.474 61.300 0.015 0.000 1.345 330 I CB 1.328 39.334 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 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 -1.735 175.550 177.300 -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 -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.671 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.336 122.791 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.549 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.782 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 -0.606 119.638 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.193 4.320 -0.000 0.000 0.201 336 K C 0.187 176.562 176.600 -0.375 0.000 1.046 336 K CA 1.185 57.256 56.287 -0.360 0.000 0.945 336 K CB -0.006 32.178 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.777 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.901 4.550 -0.000 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.004 nan 8.280 nan 0.000 0.538 338 S N 0.023 115.817 115.700 0.157 0.000 2.359 338 S HA -0.191 4.279 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 1.911 60.181 58.200 0.116 0.000 1.042 338 S CB -0.437 62.797 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 -0.258 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 64.599 62.300 0.112 0.000 1.030 339 V CB -0.728 31.166 31.823 0.119 0.000 0.643 339 V HN 0.710 nan 8.190 nan 0.000 0.445 340 W N 0.078 121.417 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.549 58.916 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.222 120.937 120.570 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 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.177 36.952 38.000 0.216 0.000 1.071 341 I HN 0.134 nan 8.210 nan 0.000 0.419 342 G N 0.462 109.249 108.800 -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 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -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 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.416 115.700 -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 1.009 58.930 58.200 -0.464 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 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 1.110 62.370 61.300 -0.066 0.000 1.324 345 I CB -0.400 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 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.031 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 347 A C 2.323 179.870 177.584 -0.062 0.000 1.156 347 A CA 1.231 52.942 52.037 -0.544 0.000 0.683 347 A CB -0.752 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 348 S C 0.722 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.109 4.449 4.340 -0.000 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.348 42.429 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.423 176.064 174.600 0.069 0.000 1.030 350 S CA 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 351 T C 1.065 175.774 174.700 0.015 0.000 1.096 351 T CA -0.137 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.814 121.684 119.950 -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 0.109 57.934 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 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 353 Q C 1.776 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.875 57.774 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 -0.000 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.225 0.000 0.970 354 Q CA 0.597 56.331 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.315 117.964 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.677 4.480 -0.000 0.000 0.247 355 M C -0.440 175.569 176.300 -0.485 0.000 1.104 355 M CA -0.167 54.793 55.300 -0.567 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 1.956 122.964 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 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 -0.541 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.484 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 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 61.240 61.300 0.373 0.000 1.372 357 I CB -0.739 37.501 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.361 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.293 57.354 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.071 0.000 0.985 360 Q CA 1.975 57.738 55.803 -0.068 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 -0.372 119.800 120.200 -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 1.859 58.248 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 363 D C 1.738 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.683 55.517 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.517 119.578 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.622 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.371 56.697 56.400 -0.123 0.000 0.851 364 E CB 0.399 30.052 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 0.543 52.535 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 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G C -1.607 173.332 174.900 0.064 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.470 177.300 0.261 0.000 1.144 367 P CA 1.574 64.924 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.645 115.163 115.700 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 1.123 59.426 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 0.944 121.607 120.570 0.156 0.000 2.113 369 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.613 62.993 61.300 0.133 0.000 1.314 369 I CB -0.599 37.491 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.485 119.534 119.914 0.176 0.000 2.951 370 V HA -0.192 3.927 4.120 -0.000 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.656 64.031 62.300 0.126 0.000 1.109 370 V CB -0.888 31.034 31.823 0.166 0.000 0.724 370 V HN 0.725 nan 8.190 nan 0.000 0.471 371 H N 1.492 120.595 119.070 0.055 0.000 2.457 371 H HA -0.014 4.542 4.556 -0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.164 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 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535