REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o18_1_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 4.113 4.350 -0.002 0.000 0.222 2 E C 1.033 177.580 176.600 -0.089 0.000 1.072 2 E CA 2.706 59.069 56.400 -0.062 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.152 118.211 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.651 4.640 -0.002 0.000 0.223 3 D C 1.306 177.618 176.300 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 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.190 58.631 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.977 112.610 114.554 0.056 0.000 2.851 5 T HA -0.034 4.314 4.350 -0.002 0.000 0.262 5 T C 1.970 176.766 174.700 0.159 0.000 1.043 5 T CA 1.443 63.580 62.100 0.063 0.000 1.140 5 T CB -0.625 68.245 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.386 4.734 4.350 -0.002 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.506 62.734 62.100 0.214 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.897 4.320 -0.002 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 0.033 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.377 123.659 121.223 0.099 0.000 2.344 8 L HA 0.634 4.973 4.340 -0.002 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.281 121.187 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.358 4.120 -0.002 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.089 0.000 2.316 10 C HA 0.652 5.111 4.460 -0.002 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.258 28.034 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 0.217 0.000 2.412 11 D HA 0.269 4.907 4.640 -0.002 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.169 4.740 -0.002 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.830 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.051 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.223 3.960 -0.002 0.000 0.307 13 G HA3 0.265 4.223 3.960 -0.002 0.000 0.307 13 G C 0.485 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.476 4.470 -0.002 0.000 0.228 14 S C 2.063 176.699 174.600 0.060 0.000 1.020 14 S CA 1.431 59.629 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.236 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.322 3.960 -0.002 0.000 0.201 15 G HA3 0.363 4.322 3.960 -0.002 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.978 4.340 -0.002 0.000 0.269 16 L C -0.356 176.389 176.870 -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 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.168 121.821 119.914 -0.436 0.000 2.539 17 V HA 0.504 4.622 4.120 -0.002 0.000 0.292 17 V C -0.180 175.708 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.803 33.051 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.938 123.237 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.197 4.320 -0.002 0.000 0.259 18 K C -0.482 176.035 176.600 -0.139 0.000 0.947 18 K CA -0.056 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.279 4.320 -0.002 0.000 0.290 19 A C -0.579 176.944 177.584 -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 -1.323 107.492 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.462 3.960 -0.002 0.000 0.283 20 G HA3 0.503 4.462 3.960 -0.002 0.000 0.283 20 G C -1.665 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 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 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.700 5.225 4.527 -0.003 0.000 0.335 21 F C 1.013 176.930 175.800 0.194 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.065 41.144 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.979 124.923 122.820 0.208 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.002 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.673 18.357 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.062 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.202 23 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.202 23 G C 0.043 175.035 174.900 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 0.251 4.889 4.640 -0.002 0.000 0.236 24 D C 0.596 177.077 176.300 0.302 0.000 1.221 24 D CA 0.158 54.321 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.792 119.737 120.400 0.214 0.000 2.333 25 D HA 0.175 4.814 4.640 -0.002 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.491 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.924 122.820 0.123 0.000 2.606 26 A HA 0.504 4.822 4.320 -0.002 0.000 0.293 26 A C -2.714 174.418 177.584 -0.754 0.000 1.082 26 A CA -1.177 50.749 52.037 -0.185 0.000 0.685 26 A CB 1.558 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.047 177.300 -0.709 0.000 1.193 27 P CA 0.103 62.269 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.636 31.700 -1.596 0.000 0.810 28 R N 3.295 123.526 120.500 -0.448 0.000 2.148 28 R HA 0.111 4.450 4.340 -0.002 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.090 57.088 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.954 4.320 -0.002 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.022 0.000 0.715 29 A CB 1.912 20.964 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.710 119.914 0.110 0.000 2.623 30 V HA 0.817 4.936 4.120 -0.002 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.861 32.669 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.585 123.518 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.351 4.527 -0.003 0.000 0.309 31 F C -3.138 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.419 55.571 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 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.260 176.996 177.300 -0.073 0.000 1.209 32 P CA 0.014 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.412 33.101 31.700 -0.017 0.000 0.876 33 S N 2.341 117.933 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.731 4.470 -0.002 0.000 0.195 33 S C 0.330 174.722 174.600 -0.346 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.361 120.734 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.839 4.170 -0.002 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.552 121.356 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.745 4.120 -0.002 0.000 0.294 35 V C 0.207 176.258 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.664 3.960 -0.002 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.002 0.000 0.326 36 G C -0.828 174.110 174.900 0.062 0.000 1.127 36 G CA -0.680 44.428 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.271 122.793 120.500 0.037 0.000 2.435 37 R HA 0.437 4.776 4.340 -0.002 0.000 0.308 37 R C -2.454 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.890 32.190 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 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 0.122 63.252 63.100 0.051 0.000 0.763 38 P CB 0.776 32.538 31.700 0.104 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.269 4.340 -0.002 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.055 56.995 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.739 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.141 117.939 119.070 0.017 0.000 2.928 40 H HA 0.237 4.792 4.556 -0.002 0.000 0.371 40 H C -0.648 174.691 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.190 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.925 4.340 -0.002 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.761 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.572 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.359 3.960 -0.002 0.000 0.293 42 G HA3 0.401 4.359 3.960 -0.002 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 -2.789 117.153 119.914 0.047 0.000 3.130 43 V HA 0.901 5.020 4.120 -0.002 0.000 0.310 43 V C 0.016 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.478 121.114 119.600 0.061 0.000 2.291 44 M HA 0.459 4.937 4.480 -0.002 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.512 122.441 119.914 0.025 0.000 2.434 45 V HA 0.256 4.375 4.120 -0.002 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.688 64.000 62.300 0.020 0.000 1.089 45 V CB -0.351 31.480 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 3.723 3.960 -0.002 0.000 0.235 46 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.160 4.480 -0.002 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.278 3.960 -0.002 0.000 0.304 48 G HA3 0.320 4.278 3.960 -0.002 0.000 0.304 48 G C -0.814 174.088 174.900 0.003 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.410 4.340 -0.002 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.814 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 2.704 123.072 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.408 4.320 -0.002 0.000 0.255 50 K C 0.434 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.412 120.729 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.594 4.640 -0.002 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.349 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.393 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.816 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.002 4.470 -0.002 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.393 58.200 -0.129 0.000 0.835 52 S CB 1.074 64.212 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.495 120.752 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.273 4.550 -0.002 0.000 0.347 53 Y C -0.547 175.267 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.874 121.753 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.915 4.120 -0.002 0.000 0.310 54 V C 0.318 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.321 32.916 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.930 112.664 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.274 55 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.748 4.640 -0.002 0.000 0.201 56 D C 2.196 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.317 55.314 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.524 nan 8.370 nan 0.000 0.476 57 E N 0.159 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.024 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.148 4.320 -0.002 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.049 53.019 52.037 -0.112 0.000 0.645 58 A CB -0.161 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.222 4.340 -0.002 0.000 0.198 59 Q C 2.335 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.480 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 -0.350 115.304 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 60 S C 1.261 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.151 59.305 58.200 -0.076 0.000 0.983 60 S CB -0.202 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 4.551 4.320 -0.002 0.000 0.210 61 K C 1.688 178.196 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.110 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.269 4.340 -0.002 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.494 57.554 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 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.457 111.238 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 63 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 63 G C 1.472 176.378 174.900 0.010 0.000 1.127 63 G CA 0.930 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 -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.659 4.170 -0.002 0.000 0.337 64 I C -0.150 175.985 176.117 0.029 0.000 1.359 64 I CA -0.389 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 0.583 121.801 121.223 -0.008 0.000 2.309 65 L HA 0.644 4.982 4.340 -0.002 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.166 114.380 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.002 0.000 0.290 66 T C -0.230 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.686 69.543 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.237 124.453 121.223 -0.013 0.000 2.349 67 L HA 0.481 4.819 4.340 -0.002 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.887 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.971 123.330 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.700 4.320 -0.002 0.000 0.252 68 K C -1.610 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.229 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.721 4.550 -0.003 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.909 56.121 58.100 -0.117 0.000 1.234 69 Y CB 0.927 39.316 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.107 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 1.431 64.425 63.100 -0.176 0.000 0.795 70 P CB 0.415 31.958 31.700 -0.261 0.000 0.775 71 I N 0.203 120.692 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.333 4.170 -0.002 0.000 0.280 71 I C 0.255 176.307 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.245 39.168 38.000 -0.128 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.532 4.350 -0.002 0.000 0.281 72 E C -0.397 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.146 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.235 121.275 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.335 4.556 -0.002 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.418 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.251 74 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.630 122.219 120.570 0.032 0.000 2.385 75 I HA 0.440 4.609 4.170 -0.002 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.646 126.094 120.570 -0.203 0.000 2.505 76 I HA 0.023 4.192 4.170 -0.002 0.000 0.287 76 I C 1.314 177.142 176.117 -0.483 0.000 1.104 76 I CA 0.409 61.415 61.300 -0.491 0.000 1.387 76 I CB 0.522 37.940 38.000 -0.971 0.000 1.404 76 I HN 0.621 nan 8.210 nan 0.000 0.528 77 T N 3.562 117.897 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.387 4.350 -0.002 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.967 4.740 -0.002 0.000 0.267 78 N C -0.596 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.221 0.000 0.918 78 N CB 0.742 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.692 4.660 -0.002 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.230 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.625 121.119 120.400 0.157 0.000 2.091 80 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.536 55.597 54.000 0.101 0.000 0.831 80 D CB -0.209 40.634 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.014 120.372 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.439 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.469 119.929 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 82 M C 1.879 177.928 176.300 -0.417 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.148 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 -0.233 119.969 120.200 0.003 0.000 2.160 83 E HA -0.258 4.090 4.350 -0.002 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.351 58.009 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.165 0.000 2.002 84 K HA -0.120 4.198 4.320 -0.002 0.000 0.209 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.610 57.982 56.287 0.141 0.000 0.930 84 K CB -0.126 32.389 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.305 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.950 62.255 61.300 0.009 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.627 58.765 57.345 -0.346 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.870 119.070 0.337 0.000 2.319 87 H HA -0.265 4.289 4.556 -0.002 0.000 0.297 87 H C 2.304 177.854 175.328 0.370 0.000 1.097 87 H CA 2.698 59.061 56.048 0.525 0.000 1.285 87 H CB -0.446 29.671 29.762 0.591 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 -0.119 4.436 4.556 -0.002 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.343 58.519 56.048 0.213 0.000 1.311 88 H CB -0.292 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.653 114.554 0.028 0.000 2.737 89 T HA -0.123 4.225 4.350 -0.002 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.482 63.545 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.351 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.612 4.527 -0.002 0.000 0.295 90 F C 2.246 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.398 58.161 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.098 120.229 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.499 4.550 -0.003 0.000 0.293 91 Y C 1.829 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.260 59.351 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.271 117.421 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.688 4.740 -0.002 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.407 53.366 53.050 -0.152 0.000 0.890 92 N CB 0.078 38.368 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.336 4.350 -0.002 0.000 0.191 93 E C 1.800 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.081 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.277 120.908 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.529 4.340 -0.002 0.000 0.223 94 L C 0.557 177.471 176.870 0.075 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 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.187 4.340 -0.002 0.000 0.299 95 R C -0.027 176.314 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.939 119.914 0.011 0.000 2.973 96 V HA 0.842 4.960 4.120 -0.002 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.302 126.117 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.008 4.320 -0.002 0.000 0.298 97 A C -1.082 176.413 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.650 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.161 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.837 177.300 -0.256 0.000 1.150 98 P CA 1.042 63.787 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.225 0.000 0.787 99 E N 1.063 121.193 120.200 -0.117 0.000 2.515 99 E HA -0.141 4.207 4.350 -0.002 0.000 0.201 99 E C 1.070 177.636 176.600 -0.058 0.000 1.071 99 E CA 0.713 57.082 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.411 4.350 -0.002 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.176 0.000 1.119 100 E CB -0.122 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 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.962 4.556 -0.002 0.000 0.344 101 H C -2.580 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.107 0.000 0.881 103 T N 3.556 118.050 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.002 0.000 0.297 103 T C -0.386 174.491 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.966 4.340 -0.002 0.000 0.289 104 L C -1.040 175.888 176.870 0.098 0.000 1.044 104 L CA -0.540 54.457 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.027 4.340 -0.002 0.000 0.268 105 L C 0.122 177.017 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.180 44.240 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.647 4.995 4.350 -0.002 0.000 0.290 106 T C -0.723 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.301 120.200 0.033 0.000 2.393 107 E HA 0.733 5.082 4.350 -0.002 0.000 0.265 107 E C -0.608 175.997 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.409 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.997 123.822 122.820 0.009 0.000 2.287 108 A HA 0.382 4.701 4.320 -0.002 0.000 0.273 108 A C -1.755 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.356 50.655 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 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.554 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.404 118.794 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.612 4.340 -0.002 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.668 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.019 118.700 0.043 0.000 2.440 111 N HA 0.084 4.823 4.740 -0.002 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.018 52.077 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.069 0.000 1.183 112 P CA 0.100 63.251 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 2.949 123.365 120.400 0.026 0.000 2.144 113 K HA -0.277 4.041 4.320 -0.002 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.070 58.263 56.287 -0.156 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 114 A C 1.721 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.591 53.576 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.453 118.294 118.700 0.079 0.000 2.171 115 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.327 54.517 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 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 -0.045 120.183 120.200 0.046 0.000 2.110 117 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.051 57.471 56.400 0.034 0.000 0.804 117 E CB 0.041 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.370 57.469 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 -1.290 118.351 119.600 0.068 0.000 2.460 119 M HA -0.038 4.440 4.480 -0.002 0.000 0.263 119 M C 1.019 177.335 176.300 0.026 0.000 1.071 119 M CA 1.664 57.125 55.300 0.268 0.000 1.096 119 M CB -0.474 32.408 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.665 115.210 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.252 4.350 -0.002 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.113 0.000 1.141 120 T CB -0.214 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.978 120.760 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.002 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.051 120.656 120.570 0.058 0.000 2.500 122 I HA -0.237 3.932 4.170 -0.002 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.054 119.550 119.600 0.006 0.000 2.064 123 M HA -0.154 4.324 4.480 -0.002 0.000 0.260 123 M C 2.365 178.603 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.015 31.324 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.594 120.479 119.950 -0.109 0.000 2.163 124 F HA -0.091 4.434 4.527 -0.002 0.000 0.297 124 F C 2.414 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.127 59.050 58.000 -0.129 0.000 1.290 124 F CB -0.704 38.039 39.000 -0.428 0.000 1.017 124 F HN 0.295 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.459 112.089 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.437 4.350 -0.002 0.000 0.249 126 T C 1.285 175.851 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.850 121.859 119.950 0.099 0.000 2.717 127 F HA 0.399 4.925 4.527 -0.003 0.000 0.295 127 F C 1.085 176.869 175.800 -0.027 0.000 1.117 127 F CA -0.640 57.388 58.000 0.046 0.000 1.361 127 F CB -0.452 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.843 119.643 118.700 0.166 0.000 2.738 128 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.441 37.112 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.042 117.890 119.914 0.031 0.000 2.881 129 V HA 0.422 4.540 4.120 -0.002 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.537 31.823 -0.239 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.124 65.246 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.400 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 5.057 4.320 -0.002 0.000 0.293 131 A C -0.732 176.890 177.584 0.064 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.154 20.155 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.457 119.318 119.600 0.291 0.000 3.079 132 M HA 0.931 5.410 4.480 -0.002 0.000 0.277 132 M C -1.068 175.589 176.300 0.596 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.390 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.185 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.647 5.196 4.550 -0.003 0.000 0.322 133 Y C -2.364 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.181 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.712 125.383 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.937 4.120 -0.002 0.000 0.285 134 V C 0.034 175.917 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.774 128.528 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.149 4.320 -0.002 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.547 51.464 52.037 -0.044 0.000 0.823 135 A CB 0.537 19.573 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.764 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.229 4.170 -0.002 0.000 0.290 136 I C 1.431 177.524 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.325 39.283 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.200 123.975 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.122 4.320 -0.002 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.661 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.868 64.163 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.080 4.258 4.340 -0.002 0.000 0.208 140 L C 2.594 179.517 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 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 4.306 4.470 -0.002 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.184 59.410 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 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 0.000 1.073 142 L CA 1.788 56.656 54.840 0.045 0.000 0.748 142 L CB -0.751 41.335 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.402 4.550 -0.003 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.285 59.361 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.845 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.190 0.000 2.125 144 A HA -0.108 4.210 4.320 -0.002 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.373 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.812 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.892 4.470 -0.002 0.000 0.236 145 S C 1.333 175.876 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.544 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.387 111.083 108.800 -0.173 0.000 2.498 146 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.229 146 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.176 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.930 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 5.005 4.340 -0.002 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.822 110.742 114.554 0.017 0.000 2.975 148 T HA 0.166 4.514 4.350 -0.002 0.000 0.261 148 T C 0.022 174.683 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.909 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 5.098 4.350 -0.002 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.335 61.705 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.446 3.960 -0.002 0.000 0.294 150 G HA3 0.487 4.446 3.960 -0.002 0.000 0.294 150 G C -2.198 172.696 174.900 -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 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.822 4.170 -0.002 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 1.790 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.885 127.791 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.389 4.120 -0.002 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.487 33.309 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.917 126.154 121.223 0.023 0.000 2.255 153 L HA 0.585 4.923 4.340 -0.002 0.000 0.289 153 L C -0.507 176.382 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.914 42.996 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.327 120.400 0.050 0.000 2.308 154 D HA 0.504 5.142 4.640 -0.002 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 1.864 42.702 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.683 5.151 4.470 -0.002 0.000 0.276 155 S C 0.001 174.600 174.600 -0.001 0.000 1.165 155 S CA -0.382 57.824 58.200 0.011 0.000 1.047 155 S CB 0.738 63.934 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.222 3.960 -0.002 0.000 0.194 156 G HA3 0.264 4.222 3.960 -0.002 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.006 0.000 2.338 157 D HA 0.161 4.799 4.640 -0.002 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.229 3.960 -0.002 0.000 0.206 158 G HA3 0.271 4.229 3.960 -0.002 0.000 0.206 158 G C 0.084 175.104 174.900 0.200 0.000 1.115 158 G CA 0.386 45.508 45.100 0.037 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.436 118.541 119.914 0.105 0.000 2.914 159 V HA 0.787 4.906 4.120 -0.002 0.000 0.314 159 V C -0.598 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.502 115.957 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.104 4.350 -0.002 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.667 119.716 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.067 4.556 -0.002 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 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 0.591 119.364 118.700 0.120 0.000 2.448 162 N HA 0.444 5.182 4.740 -0.002 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.832 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.577 4.120 -0.002 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.123 63.100 -0.086 0.000 0.768 164 P CB 0.679 32.317 31.700 -0.103 0.000 0.856 165 I N 3.897 124.445 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.537 4.170 -0.002 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.625 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 5.554 125.863 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.837 4.550 -0.003 0.000 0.331 166 Y C 0.362 176.315 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.901 39.411 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 -0.429 0.000 2.450 167 E HA -0.286 4.062 4.350 -0.002 0.000 0.244 167 E C 1.127 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.226 168 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.226 168 G C -0.126 174.831 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.771 123.086 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.226 4.550 -0.002 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 0.456 38.953 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.601 4.320 -0.002 0.000 0.242 170 A C -0.535 176.598 177.584 -0.752 0.000 1.069 170 A CA -0.346 51.439 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 5.907 126.822 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.559 4.340 -0.002 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.541 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.922 42.777 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.339 119.070 -0.021 0.000 2.553 173 H HA 0.464 5.019 4.556 -0.002 0.000 0.269 173 H C 1.197 176.511 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.414 29.348 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.593 4.320 -0.002 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 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 2.335 122.816 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.234 4.170 -0.002 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.028 61.300 -0.072 0.000 1.429 175 I CB 0.556 38.513 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.007 126.621 119.600 0.024 0.000 2.464 176 M HA 0.474 4.953 4.480 -0.002 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 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.373 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.731 5.069 4.340 -0.002 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 1.673 31.812 30.300 -0.269 0.000 1.170 177 R HN 0.643 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.310 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.724 4.340 -0.002 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 1.745 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.838 126.074 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.931 4.640 -0.002 0.000 0.231 179 D C -0.686 175.511 176.300 -0.170 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.682 119.471 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.203 4.340 -0.002 0.000 0.267 180 L C -0.941 175.896 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.571 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.575 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.147 4.320 -0.002 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 19.040 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.220 182 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.840 57.929 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.448 120.850 120.400 0.003 0.000 2.123 184 D HA -0.187 4.451 4.640 -0.002 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.092 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.085 4.254 4.340 -0.002 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 -0.769 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.251 4.350 -0.002 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.288 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.234 187 D HA 0.019 4.657 4.640 -0.002 0.000 0.205 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.855 187 D CB -0.170 40.641 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.000 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.516 4.550 -0.002 0.000 0.293 188 Y C 1.909 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.321 38.142 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.249 121.383 121.223 -0.149 0.000 2.046 189 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 189 L C 2.322 179.034 176.870 -0.263 0.000 1.077 189 L CA 2.221 56.912 54.840 -0.249 0.000 0.747 189 L CB -1.075 40.898 42.059 -0.143 0.000 0.896 189 L HN 0.395 nan 8.230 nan 0.000 0.432 190 M N 0.333 119.800 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.179 4.480 -0.002 0.000 0.256 190 M C 2.203 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.778 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 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.114 4.170 -0.002 0.000 0.266 192 I C 1.656 177.712 176.117 -0.102 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.364 4.340 -0.002 0.000 0.211 193 L C 2.639 179.764 176.870 0.426 0.000 1.075 193 L CA 2.028 57.000 54.840 0.220 0.000 0.830 193 L CB -0.519 41.625 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.653 111.099 114.554 0.329 0.000 2.904 194 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.269 63.509 62.100 0.233 0.000 1.137 194 T CB -0.379 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.630 120.839 120.200 0.015 0.000 2.204 195 E HA -0.107 4.241 4.350 -0.002 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 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 0.233 120.687 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.297 4.340 -0.002 0.000 0.199 196 R C 0.211 176.279 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.246 30.027 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.234 197 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.234 197 G C -0.963 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.352 44.521 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.385 4.550 -0.003 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.304 56.642 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.206 38.460 -0.352 0.000 1.298 198 Y HN 0.339 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.245 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.057 4.470 -0.002 0.000 0.278 199 S C -1.997 172.206 174.600 -0.661 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.418 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.001 0.000 0.369 200 F C 1.167 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.658 39.646 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.209 4.120 -0.002 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.259 112.320 114.554 0.041 0.000 2.788 202 T HA 0.158 4.507 4.350 -0.002 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.020 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.158 114.418 114.554 0.036 0.000 2.962 203 T HA 0.046 4.395 4.350 -0.002 0.000 0.270 203 T C 1.938 176.661 174.700 0.038 0.000 1.088 203 T CA 1.025 63.145 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.461 123.305 122.820 0.040 0.000 2.206 204 A HA 0.089 4.407 4.320 -0.002 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.643 52.708 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.136 120.123 120.200 0.099 0.000 2.110 205 E HA -0.054 4.295 4.350 -0.002 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 -0.559 29.275 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.215 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.002 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.959 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.093 120.638 120.570 -0.041 0.000 3.001 208 I HA -0.132 4.036 4.170 -0.002 0.000 0.268 208 I C 1.997 177.984 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.447 61.300 -0.071 0.000 1.472 208 I CB 0.200 38.212 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.072 120.815 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.851 4.120 -0.002 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.019 64.071 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.566 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.169 4.340 -0.002 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.564 4.640 -0.002 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.955 4.170 -0.002 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.199 121.556 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.033 4.320 -0.002 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.181 58.504 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 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.085 0.000 2.031 214 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.519 57.967 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.355 120.822 120.400 0.111 0.000 2.025 215 K HA -0.048 4.270 4.320 -0.002 0.000 0.207 215 K C 2.141 178.857 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.030 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.249 121.570 121.223 0.164 0.000 2.513 216 L HA 0.104 4.442 4.340 -0.002 0.000 0.222 216 L C 0.841 177.830 176.870 0.197 0.000 1.096 216 L CA -0.424 54.500 54.840 0.140 0.000 0.857 216 L CB 0.277 42.370 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.605 120.073 119.300 0.279 0.000 2.644 217 C HA 0.271 4.729 4.460 -0.002 0.000 0.417 217 C C -0.010 175.382 174.990 0.669 0.000 1.304 217 C CA -0.133 59.108 59.018 0.371 0.000 2.035 217 C CB -0.385 27.516 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.621 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.133 4.550 -0.002 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.485 40.079 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.724 122.774 119.914 0.227 0.000 2.349 219 V HA 0.669 4.788 4.120 -0.002 0.000 0.284 219 V C -0.087 175.830 176.094 -0.294 0.000 1.014 219 V CA -1.059 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.123 4.320 -0.002 0.000 0.269 220 A C -0.140 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.894 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.759 121.223 -0.607 0.000 2.292 221 L HA 0.649 4.987 4.340 -0.002 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.780 122.005 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.381 4.640 -0.002 0.000 0.239 222 D C 0.138 176.350 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.643 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 0.701 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.560 4.527 -0.003 0.000 0.298 223 F C 2.245 178.001 175.800 -0.073 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.143 4.350 -0.002 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.012 4.727 4.740 -0.002 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.908 39.388 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.558 4.350 -0.002 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.514 120.267 119.600 0.256 0.000 2.099 227 M HA 0.054 4.532 4.480 -0.002 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.335 0.000 1.124 227 M CB -1.249 31.507 32.600 0.261 0.000 1.353 227 M HN 0.234 nan 8.290 nan 0.000 0.410 228 A N 0.489 123.377 122.820 0.114 0.000 1.917 228 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.630 54.710 52.037 0.072 0.000 0.633 228 A CB -1.330 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 0.422 115.019 114.554 0.073 0.000 2.746 229 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 229 T C 2.152 176.910 174.700 0.096 0.000 1.039 229 T CA 1.600 63.741 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.711 122.820 0.151 0.000 1.917 230 A HA 0.071 4.390 4.320 -0.002 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.012 54.139 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.222 122.820 0.073 0.000 1.877 231 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.039 52.037 0.046 0.000 0.620 231 A CB -0.905 18.120 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 4.465 4.470 -0.002 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.935 117.657 115.700 0.037 0.000 3.310 233 S HA -0.120 4.349 4.470 -0.002 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.411 115.700 0.039 0.000 2.671 234 S HA 0.644 5.113 4.470 -0.002 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 1.119 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.656 4.470 -0.002 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.386 57.831 58.200 0.027 0.000 1.197 235 S CB -1.287 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.115 119.132 121.223 0.040 0.000 2.354 236 L HA 0.392 4.731 4.340 -0.002 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.027 4.375 4.350 -0.002 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.653 57.064 56.400 0.018 0.000 0.957 237 E CB 0.631 30.347 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.713 121.120 120.400 0.012 0.000 2.656 238 K HA 0.199 4.517 4.320 -0.002 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.834 4.470 -0.002 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.833 58.200 0.080 0.000 1.063 239 S CB 0.168 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.067 123.359 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.966 4.550 -0.003 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.571 125.598 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.637 4.350 -0.002 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.717 30.322 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.440 4.340 -0.002 0.000 0.212 242 L C -1.439 175.477 176.870 0.076 0.000 1.200 242 L CA -0.607 54.327 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.773 177.300 0.018 0.000 1.148 243 P CA 1.267 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.741 4.640 -0.002 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.205 53.798 54.000 0.006 0.000 1.092 244 D CB -0.140 40.665 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.886 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.215 245 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.238 4.340 -0.002 0.000 0.323 246 Q C 0.571 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.301 121.226 119.914 0.018 0.000 2.409 247 V HA 0.187 4.306 4.120 -0.002 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.093 31.929 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.243 120.570 0.019 0.000 2.440 248 I HA 0.504 4.673 4.170 -0.002 0.000 0.294 248 I C 0.533 176.672 176.117 0.037 0.000 0.995 248 I CA 0.289 61.545 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.012 4.350 -0.002 0.000 0.279 249 T C -0.794 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.314 124.934 120.570 0.083 0.000 2.497 250 I HA 0.434 4.602 4.170 -0.002 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.275 61.052 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 3.904 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.217 251 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 0.000 1.251 251 G CA 0.349 45.443 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.320 119.953 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.718 4.740 -0.002 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.092 53.965 53.050 -0.295 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.184 120.200 -0.371 0.000 2.253 253 E HA -0.337 4.012 4.350 -0.002 0.000 0.202 253 E C 1.623 178.083 176.600 -0.233 0.000 1.014 253 E CA 1.030 57.248 56.400 -0.303 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 4.112 4.340 -0.002 0.000 0.259 254 R C 2.128 178.484 176.300 0.095 0.000 1.154 254 R CA 2.538 58.603 56.100 -0.058 0.000 0.976 254 R CB -0.364 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 -2.210 117.844 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.002 0.000 0.306 255 F C 1.479 177.370 175.800 0.152 0.000 1.100 255 F CA -0.580 57.612 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 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 -0.090 4.249 4.340 -0.002 0.000 0.223 256 R C 2.166 178.649 176.300 0.304 0.000 1.092 256 R CA 1.213 57.377 56.100 0.105 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 1.425 120.838 119.300 0.188 0.000 2.508 257 C HA 0.045 4.503 4.460 -0.002 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.828 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.091 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.360 0.000 0.802 259 E N -0.716 119.323 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.206 4.350 -0.002 0.000 0.199 259 E C 1.091 177.264 176.600 -0.712 0.000 1.008 259 E CA 1.116 57.133 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 260 T C 1.776 176.200 174.700 -0.461 0.000 1.044 260 T CA 0.755 62.469 62.100 -0.642 0.000 1.139 260 T CB -0.120 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.269 4.340 -0.002 0.000 0.213 261 L C 1.959 178.465 176.870 -0.607 0.000 1.100 261 L CA 1.281 55.824 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.595 4.527 -0.003 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.075 119.783 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.615 4.340 -0.002 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.592 54.072 55.803 -0.233 0.000 0.736 263 Q CB 1.609 30.092 28.738 -0.425 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.789 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.526 114.178 115.700 0.006 0.000 2.440 265 S HA -0.165 4.303 4.470 -0.002 0.000 0.238 265 S C 1.567 176.261 174.600 0.158 0.000 1.010 265 S CA 0.927 59.174 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.717 4.527 -0.002 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.242 57.637 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.204 116.348 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.002 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 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.263 268 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 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 -0.102 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.781 4.480 -0.002 0.000 0.355 269 M C 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 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 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.033 4.382 4.350 -0.002 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.121 56.511 56.400 -0.017 0.000 0.874 270 E CB 0.209 29.902 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 4.834 4.470 -0.002 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.047 0.000 1.008 271 S CB 1.337 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 1.395 124.185 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.982 4.320 -0.002 0.000 0.260 272 A C 0.745 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.374 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.427 3.960 -0.002 0.000 0.332 273 G HA3 0.468 4.427 3.960 -0.002 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 0.746 121.261 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.784 4.170 -0.002 0.000 0.242 274 I C 2.812 178.961 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 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 -0.563 118.629 119.070 0.202 0.000 2.395 275 H HA -0.016 4.538 4.556 -0.003 0.000 0.299 275 H C 1.891 177.317 175.328 0.165 0.000 1.070 275 H CA 1.506 57.680 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.397 120.182 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.295 57.523 56.400 -0.287 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.230 114.733 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.254 4.350 -0.002 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.374 63.459 62.100 -0.026 0.000 1.139 277 T CB -0.230 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.546 114.554 0.044 0.000 2.665 278 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.546 63.679 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.504 nan 8.240 nan 0.000 0.438 279 Y N 1.986 122.286 120.300 0.000 0.000 2.163 279 Y HA -0.107 4.442 4.550 -0.003 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.960 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.943 117.817 118.700 0.100 0.000 2.223 280 N HA -0.190 4.549 4.740 -0.002 0.000 0.185 280 N C 1.999 177.452 175.510 -0.096 0.000 1.016 280 N CA 1.018 54.069 53.050 0.002 0.000 0.863 280 N CB -0.262 38.263 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.043 4.426 4.470 -0.002 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.008 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.310 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.124 4.045 4.170 -0.002 0.000 0.242 282 I C 1.838 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.052 62.151 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.451 4.480 -0.002 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.043 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.505 4.320 -0.002 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 4.648 4.460 -0.002 0.000 0.370 285 C C 0.407 175.393 174.990 -0.006 0.000 1.217 285 C CA -0.981 58.040 59.018 0.005 0.000 2.254 285 C CB 1.044 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.125 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.701 4.640 -0.002 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.051 53.928 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 2.178 122.736 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.247 62.547 61.300 -0.000 0.000 1.363 287 I CB -0.542 37.460 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.880 121.278 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.585 4.640 -0.002 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.563 55.569 54.000 0.009 0.000 0.851 288 D CB -0.007 40.786 40.800 -0.011 0.000 0.943 288 D HN 0.579 nan 8.370 nan 0.000 0.488 289 I N -1.918 118.653 120.570 0.002 0.000 3.603 289 I HA 0.085 4.254 4.170 -0.002 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.027 61.360 61.300 0.055 0.000 1.361 289 I CB 0.068 38.076 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.242 4.340 -0.002 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.343 57.465 56.100 0.037 0.000 0.981 290 R CB -0.444 29.897 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.197 4.320 -0.002 0.000 0.203 291 K C 0.913 177.618 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.373 121.851 120.400 0.130 0.000 2.084 292 D HA -0.074 4.565 4.640 -0.002 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.812 54.875 54.000 0.104 0.000 0.826 292 D CB -0.127 40.748 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.766 42.059 -0.130 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.471 4.550 -0.003 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.453 4.320 -0.002 0.000 0.227 295 A C 0.389 178.020 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.807 4.740 -0.002 0.000 0.265 296 N C -1.475 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.586 119.312 118.700 0.044 0.000 2.469 297 N HA 0.216 4.954 4.740 -0.002 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.123 52.952 53.050 0.041 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.875 119.914 0.022 0.000 2.481 298 V HA 0.354 4.472 4.120 -0.002 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.486 61.824 62.300 0.017 0.000 0.928 298 V CB 1.414 33.243 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.648 124.259 119.600 0.018 0.000 2.336 299 M HA 0.577 5.055 4.480 -0.002 0.000 0.342 299 M C -0.199 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.835 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 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.484 4.470 -0.002 0.000 0.272 300 S C -0.520 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.014 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.365 3.960 -0.002 0.000 0.686 301 G HA3 0.406 4.365 3.960 -0.002 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.305 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.219 302 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.219 302 G C 1.740 176.507 174.900 -0.221 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.344 4.350 -0.002 0.000 0.260 303 T C 2.377 176.923 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.508 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 -0.814 113.643 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.566 4.350 -0.002 0.000 0.250 304 T C 1.614 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.921 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.219 4.697 4.480 -0.002 0.000 0.258 305 M C -0.327 175.871 176.300 -0.170 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.153 122.457 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.542 4.550 -0.003 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.709 56.404 58.100 0.022 0.000 1.634 306 Y CB -1.356 37.154 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 1.587 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.425 0.000 0.806 308 G N 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.248 308 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.098 120.500 120.570 0.047 0.000 2.406 309 I HA 0.273 4.441 4.170 -0.002 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.047 63.441 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.312 123.165 122.820 0.055 0.000 1.872 310 A HA -0.186 4.133 4.320 -0.002 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.858 53.918 52.037 0.039 0.000 0.614 310 A CB -0.743 18.265 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.492 4.640 -0.002 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.881 54.841 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 0.216 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.292 4.340 -0.002 0.000 0.234 312 R C 2.149 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.637 56.100 -0.265 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.201 nan 8.270 nan 0.000 0.433 313 M N 0.602 120.195 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.341 4.480 -0.002 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.281 56.633 55.300 0.088 0.000 1.114 313 M CB -0.680 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.381 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.434 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.291 4.320 -0.002 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.862 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 316 E C 1.997 178.615 176.600 0.029 0.000 0.982 316 E CA 0.967 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 -1.170 119.457 120.570 0.096 0.000 3.030 317 I HA -0.039 4.130 4.170 -0.002 0.000 0.270 317 I C 2.193 178.366 176.117 0.092 0.000 1.211 317 I CA 0.940 62.338 61.300 0.164 0.000 1.479 317 I CB -0.528 37.641 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.931 115.503 114.554 0.030 0.000 2.684 318 T HA -0.112 4.236 4.350 -0.002 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.381 63.469 62.100 -0.019 0.000 1.148 318 T CB -0.797 68.054 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.032 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.800 4.320 -0.002 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.307 52.316 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.183 119.005 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.688 4.340 -0.002 0.000 0.246 320 L C 1.173 178.019 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.251 42.088 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.892 123.744 122.820 0.052 0.000 2.340 321 A HA 0.512 4.831 4.320 -0.002 0.000 0.268 321 A C -2.322 175.227 177.584 -0.058 0.000 1.100 321 A CA -1.075 50.970 52.037 0.014 0.000 0.803 321 A CB -0.332 18.458 19.000 -0.350 0.000 1.043 321 A HN -0.028 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.712 32.408 31.700 -0.007 0.000 0.799 323 S N 1.424 117.093 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.323 4.470 -0.002 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.500 4.350 -0.002 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 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.632 121.177 119.600 -0.092 0.000 2.367 325 M HA 0.448 4.926 4.480 -0.002 0.000 0.339 325 M C -0.340 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.068 325 M CB 1.585 33.993 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.180 123.550 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.809 4.320 -0.002 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.327 120.570 0.012 0.000 2.488 327 I HA 0.338 4.506 4.170 -0.002 0.000 0.299 327 I C -0.518 175.643 176.117 0.074 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.457 39.478 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.870 120.400 0.097 0.000 2.635 328 K HA 0.392 4.711 4.320 -0.002 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.417 4.170 -0.002 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.011 38.023 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.878 120.570 0.028 0.000 2.371 330 I HA 0.443 4.612 4.170 -0.002 0.000 0.290 330 I C 0.651 176.776 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.740 130.563 122.820 0.006 0.000 2.702 331 A HA 0.748 5.066 4.320 -0.002 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 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 -1.230 61.860 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 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 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 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 4.274 4.350 -0.002 0.000 0.193 334 E C 1.903 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.069 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.296 4.043 4.340 -0.002 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.904 57.960 56.100 -0.072 0.000 0.994 335 R CB -0.778 29.485 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.638 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.192 4.320 -0.002 0.000 0.201 336 K C 0.185 176.560 176.600 -0.375 0.000 1.046 336 K CA 1.181 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.526 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.776 121.096 120.300 0.033 0.000 2.696 337 Y HA 0.351 4.900 4.550 -0.003 0.000 0.260 337 Y C 1.501 177.482 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.026 115.820 115.700 0.157 0.000 2.359 338 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.438 62.796 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.043 119.950 119.914 0.133 0.000 2.250 339 V HA -0.258 3.860 4.120 -0.002 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.230 64.598 62.300 0.112 0.000 1.030 339 V CB -0.728 31.167 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.090 4.569 4.660 -0.002 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.543 58.910 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.161 4.007 4.170 -0.002 0.000 0.248 341 I C 2.617 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.445 62.828 61.300 0.138 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.219 342 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.219 342 G C 1.685 176.560 174.900 -0.042 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 -0.212 0.000 2.408 343 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.215 343 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.343 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.412 4.470 -0.002 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.006 58.927 58.200 -0.465 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 0.827 121.305 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.009 4.170 -0.002 0.000 0.236 345 I C 2.321 178.402 176.117 -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 37.562 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.117 4.340 -0.002 0.000 0.212 346 L C 2.380 178.874 176.870 -0.627 0.000 1.073 346 L CA 2.374 57.035 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.976 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.251 4.320 -0.002 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.232 52.942 52.037 -0.544 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.261 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.680 4.470 -0.002 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.366 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.109 4.447 4.340 -0.002 0.000 0.280 349 L C 1.343 178.275 176.870 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 1.589 117.335 115.700 0.077 0.000 2.383 350 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 350 S C 1.421 176.062 174.600 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 -0.764 113.828 114.554 0.063 0.000 3.107 351 T HA 0.258 4.607 4.350 -0.002 0.000 0.249 351 T C 1.062 175.771 174.700 0.015 0.000 1.096 351 T CA -0.140 61.981 62.100 0.034 0.000 1.012 351 T CB -0.305 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.813 121.684 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.749 4.527 -0.002 0.000 0.297 352 F C 2.402 178.038 175.800 -0.272 0.000 1.124 352 F CA 0.107 57.932 58.000 -0.291 0.000 1.451 352 F CB -0.116 38.645 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.702 120.490 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 353 Q C 1.775 177.781 176.000 0.010 0.000 0.987 353 Q CA 1.876 57.775 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 -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.270 4.340 -0.002 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.595 56.329 55.803 -0.115 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.675 4.480 -0.002 0.000 0.247 355 M C -0.439 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.178 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 1.958 122.967 121.300 -0.485 0.000 2.443 356 W HA 0.011 4.670 4.660 -0.003 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.075 29.483 29.460 -0.087 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.676 125.522 120.570 0.460 0.000 2.436 357 I HA 0.009 4.178 4.170 -0.002 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.283 61.241 61.300 0.372 0.000 1.372 357 I CB -0.740 37.499 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.309 4.658 4.350 -0.002 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.360 70.253 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.823 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.109 4.320 -0.002 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.375 0.000 0.931 359 K CB -0.556 31.861 32.500 -0.137 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.894 119.800 -0.102 0.000 1.967 360 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.976 57.738 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.802 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.114 4.350 -0.002 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 -0.437 29.284 29.700 0.035 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.822 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.341 4.550 -0.002 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.793 58.100 -0.278 0.000 1.121 362 Y CB -0.335 37.722 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.064 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.456 4.640 -0.002 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.682 55.516 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.515 119.580 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.495 4.350 -0.002 0.000 0.192 364 E C 1.621 178.150 176.600 -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 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.806 4.320 -0.002 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 0.297 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 -0.361 108.307 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.628 366 G C -1.607 173.331 174.900 0.064 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.645 115.164 115.700 0.180 0.000 2.374 368 S HA -0.217 4.252 4.470 -0.002 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.120 59.423 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.012 4.170 -0.002 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.991 61.300 0.133 0.000 1.314 369 I CB -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.491 119.529 119.914 0.176 0.000 2.951 370 V HA -0.191 3.927 4.120 -0.002 0.000 0.255 370 V C 2.450 178.584 176.094 0.067 0.000 1.088 370 V CA 1.649 64.025 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.600 119.070 0.055 0.000 2.457 371 H HA -0.015 4.540 4.556 -0.002 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 -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.583 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 4.339 4.340 -0.002 0.000 0.208 372 R CA 0.000 55.960 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535