REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w49_1_I DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.113 4.350 -0.003 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.706 59.068 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.153 118.210 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.651 4.640 -0.003 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.099 54.000 -0.065 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.145 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 4 E C 1.353 178.001 176.600 0.079 0.000 0.994 4 E CA 2.192 58.632 56.400 0.067 0.000 0.801 4 E CB 0.037 29.764 29.700 0.046 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.979 112.608 114.554 0.056 0.000 2.851 5 T HA -0.034 4.314 4.350 -0.003 0.000 0.262 5 T C 1.970 176.765 174.700 0.158 0.000 1.043 5 T CA 1.442 63.580 62.100 0.063 0.000 1.140 5 T CB -0.623 68.246 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.734 4.350 -0.003 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.459 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.896 4.320 -0.003 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.392 51.746 52.037 0.168 0.000 0.790 7 A CB 0.032 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.368 123.651 121.223 0.099 0.000 2.344 8 L HA 0.635 4.973 4.340 -0.003 0.000 0.272 8 L C -0.658 176.218 176.870 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 43.707 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.267 121.172 119.914 -0.014 0.000 2.482 9 V HA 0.238 4.356 4.120 -0.003 0.000 0.295 9 V C -0.814 175.358 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.909 33.408 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 0.653 5.111 4.460 -0.003 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.142 0.000 1.450 10 C CB 0.260 28.035 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.338 120.400 0.218 0.000 2.412 11 D HA 0.269 4.907 4.640 -0.003 0.000 0.224 11 D C -0.293 176.058 176.300 0.084 0.000 1.093 11 D CA 0.099 54.198 54.000 0.165 0.000 0.850 11 D CB 0.541 41.494 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.431 5.169 4.740 -0.003 0.000 0.257 12 N C 0.176 175.682 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.829 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.049 108.819 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.223 3.960 -0.003 0.000 0.307 13 G HA3 0.265 4.223 3.960 -0.003 0.000 0.307 13 G C 0.485 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.821 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.476 4.470 -0.003 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.432 59.631 58.200 -0.003 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.031 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.065 108.891 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.321 3.960 -0.003 0.000 0.201 15 G HA3 0.363 4.321 3.960 -0.003 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.206 122.405 121.223 -0.040 0.000 2.354 16 L HA 0.640 4.978 4.340 -0.003 0.000 0.269 16 L C -0.357 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.816 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.164 121.816 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.621 4.120 -0.003 0.000 0.292 17 V C -0.180 175.708 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.804 33.053 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.197 4.320 -0.003 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 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.098 123.769 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.278 4.320 -0.003 0.000 0.290 19 A C -0.580 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.846 52.037 0.022 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 -1.319 107.496 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.462 3.960 -0.003 0.000 0.283 20 G HA3 0.504 4.462 3.960 -0.003 0.000 0.283 20 G C -1.664 173.147 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.700 5.225 4.527 -0.003 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.976 124.921 122.820 0.207 0.000 2.520 22 A HA 0.463 4.781 4.320 -0.003 0.000 0.245 22 A C 1.119 178.787 177.584 0.139 0.000 1.072 22 A CA 0.931 53.001 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.202 23 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.414 121.966 120.400 0.254 0.000 2.364 24 D HA 0.250 4.888 4.640 -0.003 0.000 0.236 24 D C 0.596 177.077 176.300 0.302 0.000 1.221 24 D CA 0.162 54.326 54.000 0.273 0.000 0.891 24 D CB 0.642 41.649 40.800 0.344 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.796 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.814 4.640 -0.003 0.000 0.208 25 D C 0.179 176.617 176.300 0.232 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.033 123.926 122.820 0.122 0.000 2.606 26 A HA 0.504 4.822 4.320 -0.003 0.000 0.293 26 A C -2.714 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.108 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 0.106 62.271 63.100 -1.558 0.000 0.763 27 P CB 0.891 31.633 31.700 -1.596 0.000 0.810 28 R N 3.299 123.530 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.451 4.340 -0.003 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.089 57.086 56.100 -0.171 0.000 0.985 28 R CB -0.303 30.002 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.954 4.320 -0.003 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.732 122.712 119.914 0.110 0.000 2.623 30 V HA 0.816 4.934 4.120 -0.003 0.000 0.304 30 V C -0.967 175.295 176.094 0.281 0.000 1.054 30 V CA -0.482 61.855 62.300 0.062 0.000 0.882 30 V CB 0.859 32.668 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.589 123.521 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.351 4.527 -0.003 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.957 31 F CB 1.336 40.339 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.110 63.100 -0.010 0.000 0.776 32 P CB 1.408 33.097 31.700 -0.018 0.000 0.876 33 S N 2.338 117.931 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.731 4.470 -0.003 0.000 0.195 33 S C 0.330 174.722 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.482 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.839 4.170 -0.003 0.000 0.310 34 I C -0.479 175.505 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.441 39.177 38.000 -0.441 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.554 121.358 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.744 4.120 -0.003 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.663 3.960 -0.003 0.000 0.326 36 G HA3 0.705 4.663 3.960 -0.003 0.000 0.326 36 G C -0.827 174.111 174.900 0.063 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.283 122.805 120.500 0.037 0.000 2.435 37 R HA 0.437 4.775 4.340 -0.003 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.337 53.784 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.255 63.100 0.051 0.000 0.763 38 P CB 0.774 32.537 31.700 0.105 0.000 0.790 39 R N 2.028 122.484 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.269 4.340 -0.003 0.000 0.224 39 R C 0.242 176.233 176.300 -0.515 0.000 1.101 39 R CA 1.054 56.994 56.100 -0.265 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.141 117.939 119.070 0.017 0.000 2.928 40 H HA 0.237 4.791 4.556 -0.003 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.194 30.962 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.925 4.340 -0.003 0.000 0.252 41 Q C 0.275 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.703 30.476 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.269 108.569 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.359 3.960 -0.003 0.000 0.293 42 G HA3 0.401 4.359 3.960 -0.003 0.000 0.293 42 G C -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.790 117.152 119.914 0.047 0.000 3.130 43 V HA 0.901 5.019 4.120 -0.003 0.000 0.310 43 V C 0.017 176.141 176.094 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 1.478 121.115 119.600 0.061 0.000 2.291 44 M HA 0.458 4.936 4.480 -0.003 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.652 54.676 55.300 0.047 0.000 1.104 44 M CB 1.330 33.966 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.509 122.438 119.914 0.025 0.000 2.434 45 V HA 0.257 4.375 4.120 -0.003 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.347 31.485 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.235 46 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.998 120.614 119.600 0.027 0.000 2.494 47 M HA 0.682 5.160 4.480 -0.003 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.493 55.810 55.300 0.028 0.000 0.982 47 M CB 1.423 34.051 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 -0.003 0.000 0.304 48 G HA3 0.320 4.278 3.960 -0.003 0.000 0.304 48 G C -0.815 174.088 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.210 120.011 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.409 4.340 -0.003 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.865 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.706 123.074 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.407 4.320 -0.003 0.000 0.255 50 K C 0.434 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.411 120.728 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.593 4.640 -0.003 0.000 0.207 51 D C 0.273 176.521 176.300 -0.087 0.000 0.966 51 D CA 0.347 54.295 54.000 -0.086 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.002 4.470 -0.003 0.000 0.269 52 S C -2.244 172.197 174.600 -0.265 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.489 120.746 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.272 4.550 -0.003 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.552 57.493 58.100 -0.092 0.000 1.025 53 Y CB 2.161 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.867 121.746 119.914 -0.058 0.000 2.925 54 V HA 0.796 4.914 4.120 -0.003 0.000 0.311 54 V C 0.317 176.245 176.094 -0.277 0.000 1.104 54 V CA -0.255 61.912 62.300 -0.221 0.000 0.954 54 V CB 1.322 32.917 31.823 -0.380 0.000 1.022 54 V HN 1.105 nan 8.190 nan 0.000 0.427 55 G N 3.928 112.662 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G C 0.367 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.952 46.079 45.100 0.045 0.000 0.969 55 G HN 0.755 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.980 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.748 4.640 -0.003 0.000 0.201 56 D C 2.195 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.314 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.028 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.157 120.341 120.200 -0.025 0.000 2.204 57 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 57 E C 1.980 178.491 176.600 -0.148 0.000 0.990 57 E CA 0.639 57.015 56.400 -0.040 0.000 0.821 57 E CB 0.012 29.783 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.046 53.016 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.800 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 59 Q C 2.335 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.428 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.350 115.303 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.346 4.470 -0.003 0.000 0.231 60 S C 1.258 175.794 174.600 -0.106 0.000 1.022 60 S CA 1.152 59.307 58.200 -0.076 0.000 0.983 60 S CB -0.201 62.958 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.551 4.320 -0.003 0.000 0.210 61 K C 1.683 178.190 176.600 -0.154 0.000 1.048 61 K CA -0.248 55.916 56.287 -0.204 0.000 1.167 61 K CB 0.229 32.490 32.500 -0.399 0.000 0.892 61 K HN 0.537 nan 8.250 nan 0.000 0.480 62 R N -0.335 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.269 4.340 -0.003 0.000 0.232 62 R C 1.800 178.077 176.300 -0.038 0.000 1.117 62 R CA 1.494 57.554 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.665 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.455 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.926 46.022 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.659 4.170 -0.003 0.000 0.337 64 I C -0.151 175.983 176.117 0.030 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.589 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.981 4.340 -0.003 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.848 53.986 54.840 -0.010 0.000 0.823 65 L CB 2.034 44.081 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.161 114.384 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.908 4.350 -0.003 0.000 0.290 66 T C -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.233 124.448 121.223 -0.012 0.000 2.349 67 L HA 0.482 4.820 4.340 -0.003 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.329 54.490 54.840 -0.035 0.000 0.820 67 L CB 0.851 42.891 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.963 123.322 120.400 -0.067 0.000 2.501 68 K HA 0.380 4.698 4.320 -0.003 0.000 0.252 68 K C -1.611 174.935 176.600 -0.090 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.250 34.737 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.235 122.481 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.721 4.550 -0.003 0.000 0.344 69 Y C -1.665 174.147 175.900 -0.148 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.921 39.310 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.333 4.170 -0.003 0.000 0.280 71 I C 0.254 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.248 39.171 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.021 126.147 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.532 4.350 -0.003 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.402 55.886 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 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.335 4.556 -0.003 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.101 57.127 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 -1.161 107.682 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G C 0.277 175.202 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.440 4.608 4.170 -0.003 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.599 59.704 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.629 126.077 120.570 -0.204 0.000 2.436 76 I HA 0.025 4.193 4.170 -0.003 0.000 0.289 76 I C 1.313 177.139 176.117 -0.484 0.000 1.083 76 I CA 0.405 61.410 61.300 -0.491 0.000 1.372 76 I CB 0.528 37.945 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.387 4.350 -0.003 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.159 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.228 4.966 4.740 -0.003 0.000 0.267 78 N C -0.595 174.735 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.739 39.159 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.691 4.660 -0.004 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.108 57.456 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.458 4.640 -0.003 0.000 0.199 80 D C 1.075 177.398 176.300 0.038 0.000 0.980 80 D CA 1.531 55.592 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 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 4.431 4.480 -0.003 0.000 0.264 82 M C 1.877 177.928 176.300 -0.416 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.029 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.235 119.968 120.200 0.004 0.000 2.160 83 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 83 E C 1.852 178.691 176.600 0.399 0.000 0.991 83 E CA 1.348 58.006 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.165 0.000 2.026 84 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 84 K C 2.208 178.903 176.600 0.158 0.000 1.048 84 K CA 1.606 57.978 56.287 0.142 0.000 0.929 84 K CB -0.124 32.390 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.304 120.264 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.950 62.256 61.300 0.010 0.000 1.392 85 I CB -0.321 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.155 121.300 0.017 0.000 2.355 86 W HA -0.205 4.453 4.660 -0.004 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.629 58.767 57.345 -0.346 0.000 1.284 86 W CB -1.382 27.864 29.460 -0.356 0.000 1.145 86 W HN 0.321 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.338 0.000 2.319 87 H HA -0.265 4.289 4.556 -0.003 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.526 0.000 1.285 87 H CB -0.446 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.634 118.661 119.070 0.375 0.000 2.352 88 H HA -0.119 4.435 4.556 -0.003 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.342 58.519 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.080 114.651 114.554 0.028 0.000 2.737 89 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.548 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.463 120.300 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.612 4.527 -0.003 0.000 0.295 90 F C 2.244 177.837 175.800 -0.345 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.266 37.303 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.395 91 Y HA -0.048 4.500 4.550 -0.003 0.000 0.293 91 Y C 1.826 177.693 175.900 -0.056 0.000 1.123 91 Y CA 1.254 59.345 58.100 -0.015 0.000 1.227 91 Y CB -0.869 37.559 38.460 -0.054 0.000 1.012 91 Y HN 0.144 nan 8.280 nan 0.000 0.552 92 N N -1.272 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.688 4.740 -0.003 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.079 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.255 121.241 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.336 4.350 -0.003 0.000 0.191 93 E C 1.797 178.338 176.600 -0.099 0.000 0.991 93 E CA 0.931 57.173 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 0.366 nan 8.360 nan 0.000 0.447 94 L N -0.282 120.903 121.223 -0.064 0.000 2.529 94 L HA 0.191 4.529 4.340 -0.003 0.000 0.223 94 L C 0.556 177.470 176.870 0.074 0.000 1.113 94 L CA -0.002 54.846 54.840 0.014 0.000 0.861 94 L CB -0.010 41.990 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.073 120.445 120.500 0.030 0.000 3.758 95 R HA -0.152 4.186 4.340 -0.003 0.000 0.299 95 R C -0.029 176.311 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.298 28.037 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.985 116.936 119.914 0.011 0.000 2.973 96 V HA 0.842 4.960 4.120 -0.003 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.299 126.115 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.008 4.320 -0.003 0.000 0.298 97 A C -1.085 176.410 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.602 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.159 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.036 63.781 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.070 121.200 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.206 4.350 -0.003 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.717 57.086 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 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.411 4.350 -0.003 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.499 120.466 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.961 4.556 -0.003 0.000 0.344 101 H C -2.580 172.599 175.328 -0.248 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.670 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.705 63.100 -0.490 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.106 0.000 0.881 103 T N 3.561 118.056 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.762 4.350 -0.003 0.000 0.297 103 T C -0.384 174.493 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.217 69.039 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.879 121.223 0.326 0.000 2.264 104 L HA 0.628 4.966 4.340 -0.003 0.000 0.289 104 L C -1.041 175.888 176.870 0.098 0.000 1.044 104 L CA -0.540 54.456 54.840 0.261 0.000 0.807 104 L CB 0.320 42.434 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.026 4.340 -0.003 0.000 0.268 105 L C 0.119 177.013 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.143 112.446 114.554 0.059 0.000 2.908 106 T HA 0.646 4.994 4.350 -0.003 0.000 0.290 106 T C -0.722 174.014 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.191 71.083 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.093 121.313 120.200 0.033 0.000 2.393 107 E HA 0.734 5.082 4.350 -0.003 0.000 0.265 107 E C -0.607 175.998 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.824 122.820 0.009 0.000 2.287 108 A HA 0.382 4.700 4.320 -0.003 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.359 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.146 18.865 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.621 64.557 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.413 118.785 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.612 4.340 -0.003 0.000 0.259 110 L C 0.254 177.150 176.870 0.042 0.000 1.316 110 L CA -0.698 54.146 54.840 0.007 0.000 0.992 110 L CB -0.402 41.673 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.019 118.700 0.042 0.000 2.440 111 N HA 0.084 4.822 4.740 -0.003 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.019 52.076 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.099 63.249 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 2.953 123.369 120.400 0.026 0.000 2.144 113 K HA -0.278 4.040 4.320 -0.003 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 -0.157 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.593 53.578 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.453 118.294 118.700 0.079 0.000 2.171 115 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.331 54.522 53.050 0.234 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 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 116 R C 1.454 177.818 176.300 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 -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.019 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 4.222 4.320 -0.003 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.370 57.470 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 -1.289 118.352 119.600 0.068 0.000 2.460 119 M HA -0.038 4.440 4.480 -0.003 0.000 0.263 119 M C 1.019 177.335 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.473 32.409 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.671 115.216 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.251 4.350 -0.003 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.301 63.333 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.973 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.219 4.340 -0.003 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.643 57.475 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.058 0.000 2.500 122 I HA -0.237 3.932 4.170 -0.003 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.400 61.778 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 -0.051 119.552 119.600 0.006 0.000 2.064 123 M HA -0.155 4.323 4.480 -0.003 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.596 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.433 4.527 -0.004 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.052 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.281 4.350 -0.003 0.000 0.192 125 E C 1.942 178.585 176.600 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 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.453 112.096 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.436 4.350 -0.003 0.000 0.249 126 T C 1.286 175.852 174.700 -0.223 0.000 1.039 126 T CA -0.105 61.907 62.100 -0.147 0.000 1.036 126 T CB -0.096 68.601 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.924 4.527 -0.003 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.644 57.384 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.166 0.000 2.738 128 N HA -0.180 4.558 4.740 -0.003 0.000 0.249 128 N C -0.635 174.924 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.115 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.044 117.889 119.914 0.031 0.000 2.881 129 V HA 0.423 4.541 4.120 -0.003 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.608 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.860 32.540 31.823 -0.238 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 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.125 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.401 121.469 122.820 0.083 0.000 2.612 131 A HA 0.738 5.056 4.320 -0.003 0.000 0.293 131 A C -0.734 176.888 177.584 0.064 0.000 1.075 131 A CA -0.591 51.566 52.037 0.201 0.000 0.680 131 A CB 1.152 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.459 119.316 119.600 0.292 0.000 3.079 132 M HA 0.931 5.409 4.480 -0.003 0.000 0.277 132 M C -1.067 175.591 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.389 33.872 32.600 -0.196 0.000 1.690 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.627 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.196 4.550 -0.004 0.000 0.322 133 Y C -2.363 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.092 57.097 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 5.707 125.379 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.937 4.120 -0.003 0.000 0.285 134 V C 0.032 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.928 32.668 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.526 122.820 -0.111 0.000 2.293 135 A HA 0.831 5.149 4.320 -0.003 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.223 121.766 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.229 4.170 -0.003 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.203 123.978 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 137 Q C 2.232 178.220 176.000 -0.020 0.000 0.984 137 Q CA 2.000 57.791 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 0.443 123.234 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.121 4.320 -0.003 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.663 53.680 52.037 -0.034 0.000 0.645 138 A CB -0.837 18.125 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 -0.225 3.893 4.120 -0.003 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.871 64.167 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 -0.687 120.556 121.223 0.034 0.000 2.156 140 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 140 L C 2.596 179.519 176.870 0.088 0.000 1.095 140 L CA 1.096 55.981 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.205 115.938 115.700 0.054 0.000 2.356 141 S HA -0.163 4.305 4.470 -0.003 0.000 0.223 141 S C 1.890 176.514 174.600 0.039 0.000 1.032 141 S CA 1.192 59.419 58.200 0.044 0.000 1.005 141 S CB -0.241 62.978 63.200 0.031 0.000 0.867 141 S HN 0.217 nan 8.310 nan 0.000 0.449 142 L N 0.542 121.794 121.223 0.049 0.000 2.012 142 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.403 nan 8.230 nan 0.000 0.431 143 Y N 0.024 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.403 4.550 -0.004 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.277 59.353 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 -0.742 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 144 A C 2.118 179.604 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.025 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.822 113.810 115.700 -0.114 0.000 2.622 145 S HA 0.424 4.892 4.470 -0.003 0.000 0.236 145 S C 1.331 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.887 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.543 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 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.438 120.916 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.005 4.340 -0.003 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.823 110.741 114.554 0.018 0.000 2.975 148 T HA 0.166 4.514 4.350 -0.003 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 0.001 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 1.120 115.623 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.098 4.350 -0.003 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.832 70.578 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.445 3.960 -0.003 0.000 0.294 150 G HA3 0.487 4.445 3.960 -0.003 0.000 0.294 150 G C -2.198 172.696 174.900 -0.010 0.000 1.300 150 G CA -0.766 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.441 121.001 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.821 4.170 -0.003 0.000 0.289 151 I C -0.827 175.282 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.786 39.750 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.886 127.792 119.914 -0.013 0.000 2.407 152 V HA 0.270 4.389 4.120 -0.003 0.000 0.278 152 V C -0.110 175.991 176.094 0.011 0.000 1.037 152 V CA -0.580 61.720 62.300 0.001 0.000 0.900 152 V CB 1.488 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 4.919 126.156 121.223 0.023 0.000 2.255 153 L HA 0.585 4.923 4.340 -0.003 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.915 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.142 4.640 -0.003 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.150 4.470 -0.003 0.000 0.276 155 S C 0.003 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.010 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.690 111.497 108.800 0.011 0.000 3.387 156 G HA2 0.263 4.222 3.960 -0.003 0.000 0.194 156 G HA3 0.263 4.222 3.960 -0.003 0.000 0.194 156 G C 0.249 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.396 119.008 120.400 0.006 0.000 2.338 157 D HA 0.161 4.799 4.640 -0.003 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.297 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.229 3.960 -0.003 0.000 0.206 158 G HA3 0.271 4.229 3.960 -0.003 0.000 0.206 158 G C 0.083 175.104 174.900 0.200 0.000 1.115 158 G CA 0.387 45.509 45.100 0.037 0.000 0.782 158 G HN 0.212 nan 8.290 nan 0.000 0.524 159 V N -1.456 118.521 119.914 0.105 0.000 2.914 159 V HA 0.788 4.906 4.120 -0.003 0.000 0.314 159 V C -0.600 175.463 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.077 nan 8.190 nan 0.000 0.432 160 T N 1.490 115.945 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.104 4.350 -0.003 0.000 0.285 160 T C -1.041 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.124 0.000 1.010 160 T CB 1.187 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.663 119.712 119.070 -0.035 0.000 3.008 161 H HA 0.512 5.066 4.556 -0.004 0.000 0.354 161 H C -0.986 174.319 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.593 119.365 118.700 0.120 0.000 2.448 162 N HA 0.443 5.181 4.740 -0.003 0.000 0.279 162 N C -1.688 173.822 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.569 53.050 0.034 0.000 0.898 162 N CB 2.345 40.833 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.577 4.120 -0.003 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.468 33.224 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.425 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.123 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.318 31.700 -0.103 0.000 0.856 165 I N 3.894 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 165 I C -0.811 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.550 125.859 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.840 4.550 0.002 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 0.000 0.962 166 Y CA -0.600 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 4.269 124.212 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.062 4.350 -0.003 0.000 0.237 167 E C 1.127 177.715 176.600 -0.020 0.000 1.238 167 E CA 1.579 57.846 56.400 -0.221 0.000 0.718 167 E CB -1.386 28.180 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.633 108.169 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.362 nan 8.290 nan 0.000 0.509 169 Y N 2.768 123.084 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.224 4.550 -0.005 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.615 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.600 4.320 -0.003 0.000 0.242 170 A C -0.533 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.907 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.559 4.340 -0.003 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.542 0.000 0.909 171 L CB 0.921 42.776 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.806 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.475 31.700 -0.009 0.000 0.792 173 H N -1.722 117.335 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.021 4.556 -0.000 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.593 4.320 -0.003 0.000 0.237 174 A C 0.868 178.366 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.341 122.822 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.233 4.170 -0.003 0.000 0.286 175 I C -0.094 176.016 176.117 -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 38.512 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.009 126.624 119.600 0.024 0.000 2.464 176 M HA 0.475 4.953 4.480 -0.003 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.367 122.822 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.068 4.340 -0.003 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 31.810 30.300 -0.268 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.253 125.310 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.724 4.340 -0.003 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.316 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 5.837 126.073 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.930 4.640 -0.003 0.000 0.231 179 D C -0.686 175.512 176.300 -0.171 0.000 1.105 179 D CA 0.485 54.281 54.000 -0.339 0.000 1.024 179 D CB -0.404 40.057 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.686 119.467 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.203 4.340 -0.003 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.570 43.570 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 -0.003 0.000 0.282 181 A C 0.980 178.579 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.220 182 G HA3 -0.174 3.784 3.960 -0.003 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 -0.062 4.276 4.340 -0.003 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.336 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 0.452 120.854 120.400 0.003 0.000 2.123 184 D HA -0.188 4.450 4.640 -0.003 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.074 55.084 54.000 0.016 0.000 0.833 184 D CB -0.093 40.706 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.085 4.253 4.340 -0.003 0.000 0.212 185 L C 2.266 179.204 176.870 0.113 0.000 1.105 185 L CA 1.541 56.444 54.840 0.106 0.000 0.775 185 L CB -0.770 41.364 42.059 0.124 0.000 0.913 185 L HN 0.054 nan 8.230 nan 0.000 0.440 186 T N -1.417 113.174 114.554 0.062 0.000 2.942 186 T HA -0.097 4.251 4.350 -0.003 0.000 0.265 186 T C 1.291 175.983 174.700 -0.014 0.000 1.062 186 T CA 1.174 63.280 62.100 0.009 0.000 1.139 186 T CB -0.096 68.765 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.023 120.388 120.400 0.020 0.000 2.277 187 D HA 0.020 4.658 4.640 -0.003 0.000 0.208 187 D C 1.435 177.765 176.300 0.049 0.000 0.962 187 D CA 0.427 54.435 54.000 0.013 0.000 0.865 187 D CB -0.168 40.643 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.001 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.516 4.550 -0.003 0.000 0.293 188 Y C 1.909 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 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 0.252 121.386 121.223 -0.149 0.000 2.046 189 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 189 L C 2.322 179.034 176.870 -0.263 0.000 1.077 189 L CA 2.225 56.916 54.840 -0.248 0.000 0.747 189 L CB -1.076 40.898 42.059 -0.143 0.000 0.896 189 L HN 0.395 nan 8.230 nan 0.000 0.432 190 M N 0.330 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.179 4.480 -0.003 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.495 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 0.541 120.875 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.225 4.320 -0.003 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.615 30.841 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.324 119.057 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.113 4.170 -0.003 0.000 0.266 192 I C 1.657 177.713 176.117 -0.102 0.000 1.257 192 I CA 0.822 61.961 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.363 4.340 -0.003 0.000 0.211 193 L C 2.641 179.766 176.870 0.426 0.000 1.075 193 L CA 2.030 57.003 54.840 0.220 0.000 0.830 193 L CB -0.520 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.652 111.100 114.554 0.330 0.000 2.904 194 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.511 62.100 0.234 0.000 1.137 194 T CB -0.378 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.836 120.200 0.015 0.000 2.204 195 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 195 E C 2.317 178.867 176.600 -0.083 0.000 0.989 195 E CA 0.248 56.620 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 0.235 120.689 120.500 -0.076 0.000 2.339 196 R HA -0.042 4.297 4.340 -0.003 0.000 0.199 196 R C 0.213 176.281 176.300 -0.386 0.000 1.018 196 R CA 0.961 56.963 56.100 -0.164 0.000 1.036 196 R CB -0.244 30.029 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.440 109.035 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.234 197 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.234 197 G C -0.963 173.610 174.900 -0.544 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.385 4.550 -0.003 0.000 0.331 198 Y C 0.302 175.994 175.900 -0.347 0.000 1.197 198 Y CA -1.307 56.638 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.339 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.246 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.056 4.470 -0.003 0.000 0.278 199 S C -1.995 172.209 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.828 4.527 -0.003 0.000 0.369 200 F C 1.168 176.969 175.800 0.001 0.000 1.076 200 F CA -0.658 57.339 58.000 -0.004 0.000 1.149 200 F CB 0.654 39.642 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.526 118.426 119.914 0.063 0.000 2.484 201 V HA 0.090 4.208 4.120 -0.003 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.685 63.007 62.300 0.037 0.000 1.081 201 V CB -0.911 30.908 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.257 112.322 114.554 0.041 0.000 2.788 202 T HA 0.157 4.505 4.350 -0.003 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.639 62.761 62.100 0.037 0.000 1.005 202 T CB 1.017 69.901 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.147 114.429 114.554 0.036 0.000 2.962 203 T HA 0.045 4.393 4.350 -0.003 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.030 63.151 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 0.459 123.303 122.820 0.041 0.000 2.206 204 A HA 0.089 4.407 4.320 -0.003 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 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 -0.132 120.128 120.200 0.099 0.000 2.110 205 E HA -0.054 4.294 4.350 -0.003 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.894 57.407 56.400 0.188 0.000 0.840 205 E CB -0.561 29.273 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.213 122.777 120.500 0.107 0.000 2.136 206 R HA -0.232 4.106 4.340 -0.003 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.437 58.550 56.100 0.023 0.000 0.937 206 R CB -0.652 29.668 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.472 119.722 120.200 -0.011 0.000 2.085 207 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 207 E C 1.974 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.564 57.954 56.400 -0.018 0.000 0.801 207 E CB -0.231 29.473 29.700 0.007 0.000 0.743 207 E HN 0.565 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.132 4.036 4.170 -0.003 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 1.073 120.816 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.851 4.120 -0.003 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.072 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.169 4.340 -0.003 0.000 0.231 210 R C 2.144 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.834 57.882 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.144 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.563 4.640 -0.003 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.054 0.000 0.865 211 D CB 0.182 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 0.739 121.122 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.954 4.170 -0.003 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.470 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.199 121.556 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.032 4.320 -0.003 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.182 58.505 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.408 120.200 0.085 0.000 2.031 214 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.020 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.359 120.826 120.400 0.111 0.000 2.025 215 K HA -0.049 4.269 4.320 -0.003 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.972 57.349 56.287 0.150 0.000 0.933 215 K CB 0.027 32.635 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.253 121.575 121.223 0.164 0.000 2.513 216 L HA 0.103 4.441 4.340 -0.003 0.000 0.222 216 L C 0.845 177.833 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.139 0.000 0.857 216 L CB 0.271 42.364 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.610 120.077 119.300 0.279 0.000 2.644 217 C HA 0.269 4.727 4.460 -0.003 0.000 0.417 217 C C -0.008 175.384 174.990 0.670 0.000 1.304 217 C CA -0.134 59.108 59.018 0.372 0.000 2.035 217 C CB -0.394 27.506 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.624 121.052 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.133 4.550 -0.003 0.000 0.347 218 Y C -0.063 175.990 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.727 122.777 119.914 0.227 0.000 2.349 219 V HA 0.669 4.787 4.120 -0.003 0.000 0.284 219 V C -0.086 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.863 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.052 128.387 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.123 4.320 -0.003 0.000 0.269 220 A C -0.140 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.074 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.976 nan 8.150 nan 0.000 0.489 221 L N -0.105 120.754 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 221 L C -0.031 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.581 53.988 54.840 -0.451 0.000 0.806 221 L CB 0.603 42.493 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.779 122.003 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.380 4.640 -0.003 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.640 40.081 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.705 120.551 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.560 4.527 -0.004 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.360 59.255 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 224 E C 0.816 177.451 176.600 0.058 0.000 1.002 224 E CA 1.256 57.705 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.522 118.700 0.011 0.000 2.597 225 N HA -0.011 4.727 4.740 -0.003 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 0.003 0.000 0.947 225 N CB 0.909 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.557 4.350 -0.003 0.000 0.208 226 E C 1.685 178.365 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.268 119.600 0.256 0.000 2.099 227 M HA 0.054 4.532 4.480 -0.003 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 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.487 123.375 122.820 0.114 0.000 1.917 228 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 228 A C 2.290 179.916 177.584 0.070 0.000 1.182 228 A CA 2.632 54.713 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.414 115.012 114.554 0.073 0.000 2.746 229 T HA -0.028 4.320 4.350 -0.003 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.596 63.737 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.712 122.820 0.151 0.000 1.917 230 A HA 0.071 4.389 4.320 -0.003 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.011 54.138 52.037 0.149 0.000 0.633 230 A CB -1.246 17.870 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.640 122.224 122.820 0.073 0.000 1.877 231 A HA -0.055 4.263 4.320 -0.003 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.973 54.037 52.037 0.046 0.000 0.620 231 A CB -0.906 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 -0.132 115.591 115.700 0.037 0.000 2.442 232 S HA -0.004 4.464 4.470 -0.003 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.929 117.651 115.700 0.037 0.000 3.310 233 S HA -0.120 4.348 4.470 -0.003 0.000 0.431 233 S C 0.414 175.032 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.687 117.411 115.700 0.039 0.000 2.671 234 S HA 0.645 5.113 4.470 -0.003 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.120 64.343 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.656 4.470 -0.003 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.286 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.113 119.134 121.223 0.040 0.000 2.354 236 L HA 0.392 4.730 4.340 -0.003 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.059 54.809 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.251 122.467 120.200 0.027 0.000 2.459 237 E HA 0.027 4.375 4.350 -0.003 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 0.632 30.348 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.517 4.320 -0.003 0.000 0.253 238 K C -1.319 175.312 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.602 34.095 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.980 118.715 115.700 0.058 0.000 2.475 239 S HA 0.365 4.833 4.470 -0.003 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.965 4.550 -0.003 0.000 0.337 240 Y C -0.013 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.900 57.193 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.637 4.350 -0.003 0.000 0.284 241 E C -0.929 175.579 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.101 4.439 4.340 -0.003 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.604 54.329 54.840 0.155 0.000 0.841 242 L CB -0.129 42.000 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.536 176.775 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.219 118.191 120.400 0.018 0.000 2.541 244 D HA 0.102 4.740 4.640 -0.003 0.000 0.276 244 D C 1.641 177.939 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.140 40.664 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.888 107.910 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.215 245 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.185 45.281 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.238 4.340 -0.003 0.000 0.323 246 Q C 0.571 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.060 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 1.299 121.223 119.914 0.018 0.000 2.409 247 V HA 0.188 4.306 4.120 -0.003 0.000 0.270 247 V C 0.616 176.731 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.095 31.931 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.674 4.170 -0.003 0.000 0.294 248 I C 0.531 176.670 176.117 0.036 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.075 0.000 1.306 248 I CB 1.800 39.643 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 -0.003 0.000 0.279 249 T C -0.794 174.001 174.700 0.159 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 4.320 124.940 120.570 0.083 0.000 2.497 250 I HA 0.434 4.602 4.170 -0.003 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.860 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.907 112.705 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 0.000 1.251 251 G CA 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.321 119.954 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.718 4.740 -0.003 0.000 0.187 252 N C 1.961 177.108 175.510 -0.605 0.000 1.043 252 N CA 1.093 53.966 53.050 -0.295 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.205 122.182 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.012 4.350 -0.003 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.026 57.244 56.400 -0.304 0.000 0.823 253 E CB -0.585 29.006 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.654 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.111 4.340 -0.003 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 -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.207 117.847 119.950 0.172 0.000 2.724 255 F HA 0.369 4.894 4.527 -0.003 0.000 0.306 255 F C 1.480 177.371 175.800 0.152 0.000 1.100 255 F CA -0.578 57.615 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.045 120.501 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.249 4.340 -0.003 0.000 0.223 256 R C 2.167 178.649 176.300 0.304 0.000 1.092 256 R CA 1.210 57.373 56.100 0.105 0.000 0.989 256 R CB -1.072 29.210 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.433 120.846 119.300 0.188 0.000 2.508 257 C HA 0.044 4.502 4.460 -0.003 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.493 59.644 59.018 0.223 0.000 1.706 257 C CB -0.831 26.955 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.055 nan 4.420 nan 0.000 0.225 258 P C 1.264 178.515 177.300 -0.082 0.000 1.156 258 P CA 1.151 64.099 63.100 -0.254 0.000 0.787 258 P CB -0.287 31.197 31.700 -0.360 0.000 0.802 259 E N -0.719 119.320 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.206 4.350 -0.003 0.000 0.199 259 E C 1.091 177.262 176.600 -0.714 0.000 1.008 259 E CA 1.116 57.131 56.400 -0.642 0.000 0.843 259 E CB -0.252 28.714 29.700 -1.223 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.834 115.022 114.554 -0.610 0.000 2.821 260 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.750 62.465 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.068 4.270 4.340 -0.003 0.000 0.213 261 L C 1.956 178.461 176.870 -0.608 0.000 1.100 261 L CA 1.275 55.819 54.840 -0.495 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.258 nan 8.230 nan 0.000 0.437 262 F N -1.052 118.846 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.594 4.527 -0.004 0.000 0.290 262 F C 0.835 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.068 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 0.080 119.787 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.615 4.340 -0.003 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.605 30.089 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.757 178.021 177.300 -0.060 0.000 1.160 264 P CA 0.791 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.531 114.172 115.700 0.006 0.000 2.440 265 S HA -0.165 4.303 4.470 -0.003 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.923 59.170 58.200 0.078 0.000 0.972 265 S CB -1.569 61.692 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.355 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.716 4.527 -0.003 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.640 58.000 -0.201 0.000 1.395 266 F CB -0.488 38.271 39.000 -0.401 0.000 1.056 266 F HN 0.386 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.347 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.713 4.170 -0.003 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.095 61.365 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 1.832 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.403 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.102 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.780 4.480 -0.003 0.000 0.355 269 M C 0.872 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.507 54.773 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.909 121.095 120.200 -0.024 0.000 2.474 270 E HA 0.034 4.382 4.350 -0.003 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.508 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.551 116.228 115.700 -0.039 0.000 2.580 271 S HA 0.366 4.834 4.470 -0.003 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 -0.048 0.000 1.008 271 S CB 1.338 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.392 124.182 122.820 -0.051 0.000 2.310 272 A HA 0.666 4.984 4.320 -0.003 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.580 18.382 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.368 107.365 108.800 -0.111 0.000 2.471 273 G HA2 0.469 4.427 3.960 -0.003 0.000 0.332 273 G HA3 0.469 4.427 3.960 -0.003 0.000 0.332 273 G C 0.658 175.464 174.900 -0.157 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.100 0.000 0.949 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 I N 0.743 121.258 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.783 4.170 -0.003 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.550 63.829 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.565 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.539 4.556 -0.003 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.503 57.677 56.048 0.210 0.000 1.356 275 H CB -0.762 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.185 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.294 57.523 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.736 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.377 63.462 62.100 -0.026 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.544 114.554 0.044 0.000 2.665 278 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 278 T C 1.567 176.294 174.700 0.045 0.000 1.035 278 T CA 1.545 63.678 62.100 0.055 0.000 1.151 278 T CB -0.479 68.456 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.981 122.281 120.300 0.001 0.000 2.163 279 Y HA -0.104 4.444 4.550 -0.002 0.000 0.288 279 Y C 2.142 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.515 59.628 58.100 0.022 0.000 1.147 279 Y CB -0.545 37.963 38.460 0.081 0.000 0.987 279 Y HN 0.261 nan 8.280 nan 0.000 0.509 280 N N -0.943 117.817 118.700 0.101 0.000 2.223 280 N HA -0.189 4.549 4.740 -0.003 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.067 53.050 0.003 0.000 0.863 280 N CB -0.259 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.427 4.470 -0.003 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.033 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.313 120.739 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.045 4.170 -0.003 0.000 0.242 282 I C 1.838 177.769 176.117 -0.311 0.000 1.091 282 I CA 1.051 62.150 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.175 119.545 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.450 4.480 -0.003 0.000 0.227 283 M C 1.494 177.724 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.376 32.044 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.663 118.680 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.505 4.320 -0.003 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 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.201 120.487 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.647 4.460 -0.003 0.000 0.370 285 C C 0.409 175.395 174.990 -0.006 0.000 1.217 285 C CA -0.979 58.041 59.018 0.005 0.000 2.254 285 C CB 1.043 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.119 120.514 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.701 4.640 -0.003 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.170 122.728 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.248 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.884 121.282 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.569 55.575 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.252 4.170 -0.003 0.000 0.297 289 I C 1.866 178.023 176.117 0.065 0.000 1.269 289 I CA 0.030 61.363 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.533 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 290 R C 2.083 178.484 176.300 0.167 0.000 1.117 290 R CA 1.344 57.466 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.068 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.842 121.347 120.400 0.175 0.000 2.211 291 K HA -0.122 4.196 4.320 -0.003 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.369 57.780 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.368 121.846 120.400 0.130 0.000 2.084 292 D HA -0.073 4.565 4.640 -0.003 0.000 0.196 292 D C 2.088 178.434 176.300 0.077 0.000 0.985 292 D CA 0.809 54.871 54.000 0.104 0.000 0.826 292 D CB -0.126 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.038 0.000 2.043 293 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.767 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.744 119.577 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.470 4.550 -0.006 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.953 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 -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.135 4.453 4.320 -0.003 0.000 0.227 295 A C 0.390 178.021 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.806 4.740 -0.003 0.000 0.265 296 N C -1.477 174.052 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.583 119.310 118.700 0.044 0.000 2.469 297 N HA 0.216 4.954 4.740 -0.003 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.041 0.000 0.937 297 N CB 0.951 39.479 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.355 4.473 4.120 -0.003 0.000 0.286 298 V C 0.178 176.284 176.094 0.019 0.000 1.042 298 V CA -0.489 61.822 62.300 0.017 0.000 0.928 298 V CB 1.419 33.248 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.639 124.249 119.600 0.018 0.000 2.336 299 M HA 0.577 5.055 4.480 -0.003 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.837 34.450 32.600 0.021 0.000 1.665 299 M HN 0.839 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 -0.003 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.933 58.200 -0.003 0.000 0.843 300 S CB 1.880 65.088 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.183 108.600 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.364 3.960 -0.003 0.000 0.686 301 G HA3 0.406 4.364 3.960 -0.003 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 -0.305 108.434 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.219 302 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.219 302 G C 1.740 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.345 4.350 -0.003 0.000 0.260 303 T C 2.376 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.635 114.554 -0.161 0.000 3.188 304 T HA 0.219 4.567 4.350 -0.003 0.000 0.250 304 T C 1.613 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.139 61.918 62.100 -0.073 0.000 0.967 304 T CB -0.246 68.607 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.219 4.697 4.480 -0.003 0.000 0.258 305 M C -0.328 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.093 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.716 31.739 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.154 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.542 4.550 -0.004 0.000 0.352 306 Y C -1.786 174.087 175.900 -0.045 0.000 1.298 306 Y CA -1.712 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.355 37.155 38.460 0.084 0.000 1.214 306 Y HN 0.105 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.811 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 31.700 -0.426 0.000 0.806 308 G N 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.248 308 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.248 308 G C 0.716 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.095 120.503 120.570 0.047 0.000 2.406 309 I HA 0.271 4.439 4.170 -0.003 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.051 63.445 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.305 123.158 122.820 0.055 0.000 1.872 310 A HA -0.185 4.133 4.320 -0.003 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.853 53.913 52.037 0.038 0.000 0.614 310 A CB -0.740 18.268 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.523 119.858 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 311 D C 2.107 178.345 176.300 -0.104 0.000 0.994 311 D CA 0.878 54.838 54.000 -0.067 0.000 0.830 311 D CB -0.326 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.292 4.340 -0.003 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.693 56.634 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.341 4.480 -0.003 0.000 0.264 313 M C 2.063 178.395 176.300 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 0.381 120.191 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 314 Q C 1.919 177.914 176.000 -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 0.431 120.797 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.291 4.320 -0.003 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.364 56.605 56.287 -0.078 0.000 0.966 315 K CB 0.179 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.860 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 316 E C 1.995 178.613 176.600 0.029 0.000 0.982 316 E CA 0.965 57.300 56.400 -0.108 0.000 0.803 316 E CB 0.056 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.175 119.453 120.570 0.095 0.000 3.030 317 I HA -0.038 4.130 4.170 -0.003 0.000 0.270 317 I C 2.190 178.362 176.117 0.092 0.000 1.211 317 I CA 0.936 62.334 61.300 0.164 0.000 1.479 317 I CB -0.524 37.646 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 318 T C 1.929 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.793 68.057 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.032 122.831 122.820 -0.035 0.000 2.255 319 A HA 0.482 4.800 4.320 -0.003 0.000 0.206 319 A C 1.988 179.536 177.584 -0.060 0.000 1.193 319 A CA 0.306 52.314 52.037 -0.048 0.000 0.794 319 A CB -0.699 18.267 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.350 4.688 4.340 -0.003 0.000 0.246 320 L C 1.167 178.013 176.870 -0.039 0.000 1.100 320 L CA 0.221 54.963 54.840 -0.162 0.000 0.919 320 L CB 0.257 42.093 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.883 123.734 122.820 0.052 0.000 2.340 321 A HA 0.516 4.834 4.320 -0.003 0.000 0.268 321 A C -2.325 175.224 177.584 -0.057 0.000 1.100 321 A CA -1.080 50.965 52.037 0.014 0.000 0.803 321 A CB -0.324 18.466 19.000 -0.350 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.171 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.715 32.411 31.700 -0.007 0.000 0.799 323 S N 1.418 117.088 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.323 4.470 -0.003 0.000 0.243 323 S C 1.576 176.145 174.600 -0.051 0.000 1.003 323 S CA 1.768 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.154 4.502 4.350 -0.003 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.367 62.447 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 1.638 121.183 119.600 -0.091 0.000 2.367 325 M HA 0.447 4.926 4.480 -0.003 0.000 0.339 325 M C -0.339 175.901 176.300 -0.101 0.000 1.177 325 M CA -0.905 54.318 55.300 -0.128 0.000 1.068 325 M CB 1.582 33.990 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.183 123.552 120.400 -0.051 0.000 2.213 326 K HA 0.490 4.808 4.320 -0.003 0.000 0.270 326 K C -1.454 175.154 176.600 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 3.752 124.329 120.570 0.012 0.000 2.488 327 I HA 0.337 4.505 4.170 -0.003 0.000 0.299 327 I C -0.517 175.644 176.117 0.074 0.000 0.984 327 I CA -0.162 61.181 61.300 0.072 0.000 1.250 327 I CB 1.455 39.476 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.413 126.872 120.400 0.097 0.000 2.635 328 K HA 0.392 4.710 4.320 -0.003 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 0.869 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.012 38.021 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.287 125.873 120.570 0.028 0.000 2.371 330 I HA 0.443 4.611 4.170 -0.003 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.738 130.562 122.820 0.006 0.000 2.702 331 A HA 0.747 5.065 4.320 -0.003 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.232 61.859 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 -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.407 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.478 64.558 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.673 120.856 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.070 56.450 56.400 -0.034 0.000 0.867 334 E CB -1.136 28.594 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.336 122.791 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.041 4.340 -0.003 0.000 0.253 335 R C 1.549 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.911 57.968 56.100 -0.072 0.000 0.994 335 R CB -0.782 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.610 119.634 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.192 4.320 -0.003 0.000 0.201 336 K C 0.186 176.560 176.600 -0.376 0.000 1.046 336 K CA 1.182 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.900 4.550 -0.003 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.090 0.000 1.189 337 Y CB 0.412 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.276 4.470 -0.003 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.439 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.951 119.914 0.132 0.000 2.250 339 V HA -0.258 3.860 4.120 -0.003 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.233 64.600 62.300 0.112 0.000 1.030 339 V CB -0.728 31.166 31.823 0.119 0.000 0.643 339 V HN 0.710 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.414 121.300 0.065 0.000 2.381 340 W HA -0.090 4.568 4.660 -0.003 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.542 58.909 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.161 4.007 4.170 -0.003 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.461 109.248 108.800 -0.022 0.000 2.432 342 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.219 342 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.949 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.777 108.800 -0.211 0.000 2.408 343 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.215 343 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.215 343 G C 2.015 176.654 174.900 -0.435 0.000 1.156 343 G CA 1.320 46.215 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.046 115.414 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.412 4.470 -0.003 0.000 0.225 344 S C 2.365 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.001 58.922 58.200 -0.465 0.000 0.999 344 S CB -0.245 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 0.824 121.303 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.009 4.170 -0.003 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.367 61.300 -0.066 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.067 0.000 2.013 346 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 346 L C 2.382 178.875 176.870 -0.627 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.466 120.980 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 347 A C 2.322 179.869 177.584 -0.062 0.000 1.156 347 A CA 1.236 52.946 52.037 -0.544 0.000 0.683 347 A CB -0.754 18.090 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.831 114.836 115.700 -0.055 0.000 2.528 348 S HA 0.213 4.681 4.470 -0.003 0.000 0.219 348 S C 0.720 175.355 174.600 0.059 0.000 0.985 348 S CA -0.303 57.925 58.200 0.046 0.000 0.914 348 S CB -0.364 62.853 63.200 0.029 0.000 0.776 348 S HN 0.278 nan 8.310 nan 0.000 0.526 349 L N 3.080 124.316 121.223 0.022 0.000 2.514 349 L HA 0.109 4.447 4.340 -0.003 0.000 0.280 349 L C 1.342 178.274 176.870 0.103 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.350 42.431 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.586 117.332 115.700 0.077 0.000 2.383 350 S HA -0.157 4.311 4.470 -0.003 0.000 0.229 350 S C 1.421 176.063 174.600 0.069 0.000 1.030 350 S CA 1.882 60.124 58.200 0.070 0.000 1.002 350 S CB -0.275 62.953 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.063 0.000 3.107 351 T HA 0.258 4.606 4.350 -0.003 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.140 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.814 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.747 4.527 -0.004 0.000 0.297 352 F C 2.402 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.116 38.645 39.000 -0.398 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.698 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 353 Q C 1.773 177.779 176.000 0.009 0.000 0.987 353 Q CA 1.870 57.769 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.745 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.270 4.340 -0.003 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.225 0.000 0.970 354 Q CA 0.593 56.326 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.965 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.675 4.480 -0.003 0.000 0.247 355 M C -0.438 175.570 176.300 -0.486 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.177 32.282 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.950 122.958 121.300 -0.487 0.000 2.443 356 W HA 0.014 4.672 4.660 -0.002 0.000 0.335 356 W C -0.048 176.492 176.519 0.035 0.000 1.382 356 W CA -0.544 56.709 57.345 -0.155 0.000 1.305 356 W CB 0.080 29.487 29.460 -0.088 0.000 1.283 356 W HN -0.055 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 0.010 4.178 4.170 -0.003 0.000 0.289 357 I C 1.034 177.399 176.117 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 37.500 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.244 117.918 114.554 0.200 0.000 2.918 358 T HA 0.310 4.658 4.350 -0.003 0.000 0.283 358 T C 1.194 175.804 174.700 -0.149 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.362 70.256 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.563 120.819 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.108 4.320 -0.003 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.293 57.355 56.287 -0.375 0.000 0.931 359 K CB -0.556 31.862 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.971 57.734 55.803 -0.068 0.000 0.839 360 Q CB -0.206 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.493 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 -0.003 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.822 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.341 4.550 -0.004 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.858 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.068 120.305 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.455 4.640 -0.003 0.000 0.207 363 D C 1.739 177.901 176.300 -0.230 0.000 0.983 363 D CA 1.687 55.521 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.516 119.579 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.495 4.350 -0.003 0.000 0.192 364 E C 1.624 178.153 176.600 -0.120 0.000 0.973 364 E CA 0.374 56.700 56.400 -0.123 0.000 0.851 364 E CB 0.397 30.050 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.558 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.805 4.320 -0.003 0.000 0.228 365 A C 0.952 178.485 177.584 -0.086 0.000 1.217 365 A CA 0.545 52.537 52.037 -0.076 0.000 0.923 365 A CB 0.295 19.287 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.365 108.303 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.628 366 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.628 366 G C -1.609 173.329 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.469 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.643 115.165 115.700 0.180 0.000 2.374 368 S HA -0.217 4.251 4.470 -0.003 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.117 59.420 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 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 -0.003 0.000 0.242 369 I C 2.176 178.371 176.117 0.130 0.000 1.057 369 I CA 1.608 62.988 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 -0.489 119.530 119.914 0.175 0.000 2.951 370 V HA -0.191 3.927 4.120 -0.003 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 -0.886 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.600 119.070 0.055 0.000 2.457 371 H HA -0.014 4.540 4.556 -0.003 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 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535