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 2w4u_1_D DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 -0.000 0.000 0.222 2 E C 1.033 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.706 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.149 118.214 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.099 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.189 58.630 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.969 112.619 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 5 T C 1.972 176.767 174.700 0.159 0.000 1.043 5 T CA 1.447 63.585 62.100 0.063 0.000 1.140 5 T CB -0.629 68.241 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.860 114.554 0.140 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.000 0.000 0.268 6 T C 1.034 175.917 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.214 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 7 A C 0.060 177.756 177.584 0.188 0.000 1.113 7 A CA -0.391 51.747 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 2.374 123.656 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.024 0.000 0.807 8 L CB 1.705 43.708 42.059 -0.093 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.184 119.914 -0.015 0.000 2.482 9 V HA 0.238 4.358 4.120 -0.000 0.000 0.295 9 V C -0.810 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.908 33.407 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.425 123.778 119.300 0.088 0.000 2.316 10 C HA 0.653 5.113 4.460 -0.000 0.000 0.324 10 C C -0.521 174.558 174.990 0.148 0.000 1.226 10 C CA -0.458 58.646 59.018 0.142 0.000 1.450 10 C CB 0.263 28.038 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 11 D C -0.294 176.056 176.300 0.084 0.000 1.093 11 D CA 0.096 54.196 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 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.176 175.682 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.829 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.061 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 -0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 -0.000 0.000 0.307 13 G C 0.483 175.360 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.426 59.624 58.200 -0.003 0.000 0.965 14 S CB 0.058 63.239 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.077 108.904 108.800 0.044 0.000 2.828 15 G HA2 0.362 4.322 3.960 -0.000 0.000 0.201 15 G HA3 0.362 4.322 3.960 -0.000 0.000 0.201 15 G C 0.024 174.931 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.354 176.392 176.870 -0.208 0.000 1.005 16 L CA -1.167 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.813 43.841 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.166 121.818 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 17 V C -0.179 175.709 176.094 -0.344 0.000 1.045 17 V CA -0.821 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.802 33.050 31.823 -0.958 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.940 123.240 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.482 176.035 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.976 34.371 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.581 176.942 177.584 -0.101 0.000 1.126 19 A CA -0.202 51.848 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.316 107.500 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.464 3.960 -0.000 0.000 0.283 20 G HA3 0.504 4.464 3.960 -0.000 0.000 0.283 20 G C -1.665 173.145 174.900 -0.150 0.000 1.308 20 G CA -0.749 44.317 45.100 -0.056 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.372 121.523 119.950 0.334 0.000 2.443 21 F HA 0.700 5.227 4.527 -0.000 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 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 1.979 124.923 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 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 2.204 111.060 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.285 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.968 120.400 0.254 0.000 2.364 24 D HA 0.249 4.889 4.640 -0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.301 0.000 1.221 24 D CA 0.163 54.327 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.793 119.735 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 25 D C 0.181 176.619 176.300 0.231 0.000 0.984 25 D CA 0.490 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.923 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.000 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.187 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.110 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 0.102 62.267 63.100 -1.558 0.000 0.763 27 P CB 0.896 31.639 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 0.111 4.451 4.340 -0.000 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.095 57.093 56.100 -0.171 0.000 0.985 28 R CB -0.306 29.999 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 4.956 4.320 -0.000 0.000 0.299 29 A C -1.543 176.041 177.584 -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 20.966 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.731 122.711 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 -0.000 0.000 0.304 30 V C -0.966 175.297 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.673 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.581 123.514 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.353 4.527 0.000 0.000 0.309 31 F C -3.137 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.421 55.569 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 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.260 176.996 177.300 -0.074 0.000 1.209 32 P CA 0.013 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.414 33.103 31.700 -0.018 0.000 0.876 33 S N 2.344 117.936 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.731 4.470 -0.000 0.000 0.195 33 S C 0.332 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.171 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.359 120.732 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.555 121.358 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.440 61.797 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.126 111.915 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 36 G C -0.827 174.110 174.900 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 2.271 122.793 120.500 0.037 0.000 2.435 37 R HA 0.438 4.778 4.340 -0.000 0.000 0.308 37 R C -2.455 173.867 176.300 0.037 0.000 0.975 37 R CA -2.335 53.787 56.100 0.035 0.000 0.867 37 R CB 1.895 32.196 30.300 0.002 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.121 63.252 63.100 0.051 0.000 0.763 38 P CB 0.776 32.539 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 -0.070 4.270 4.340 -0.000 0.000 0.224 39 R C 0.242 176.233 176.300 -0.516 0.000 1.101 39 R CA 1.057 56.998 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.739 30.300 -0.321 0.000 0.870 39 R HN 0.712 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 4.793 4.556 -0.000 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 1.190 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.111 120.997 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 -0.000 0.000 0.252 41 Q C 0.273 176.320 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.974 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 42 G C -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.123 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.017 176.140 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.004 33.850 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.480 121.117 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.000 0.000 0.324 44 M C -0.036 176.285 176.300 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 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.510 122.439 119.914 0.025 0.000 2.434 45 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 45 V C 1.294 177.400 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.348 31.483 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.474 113.286 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.118 174.795 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.008 120.624 119.600 0.027 0.000 2.494 47 M HA 0.681 5.161 4.480 -0.000 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.497 55.814 55.300 0.028 0.000 0.982 47 M CB 1.421 34.048 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.098 108.708 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 -0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.816 56.618 55.803 -0.001 0.000 0.923 49 Q CB 0.866 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 2.699 123.067 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.410 4.320 -0.000 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.167 0.000 0.801 50 K CB 1.311 33.588 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.272 176.520 176.300 -0.086 0.000 0.966 51 D CA 0.348 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.395 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.245 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.078 64.216 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.723 5.273 4.550 -0.000 0.000 0.347 53 Y C -0.551 175.263 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.161 40.576 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.885 121.764 119.914 -0.059 0.000 2.925 54 V HA 0.798 4.918 4.120 -0.000 0.000 0.311 54 V C 0.319 176.247 176.094 -0.278 0.000 1.104 54 V CA -0.251 61.916 62.300 -0.222 0.000 0.954 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.022 54 V HN 1.105 nan 8.190 nan 0.000 0.427 55 G N 3.931 112.665 108.800 -0.111 0.000 2.531 55 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.274 55 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.076 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.109 4.749 4.640 -0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.318 55.315 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.156 120.341 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.642 57.018 56.400 -0.040 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.372 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.050 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.161 18.799 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.785 120.531 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.429 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.232 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.346 115.308 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 60 S C 1.259 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.158 59.312 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.245 121.542 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.688 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.495 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G C 1.471 176.377 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.187 118.382 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 64 I C -0.149 175.985 176.117 0.029 0.000 1.359 64 I CA -0.390 60.940 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.585 121.803 121.223 -0.008 0.000 2.309 65 L HA 0.644 4.984 4.340 -0.000 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.165 114.380 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 66 T C -0.230 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.632 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 3.239 124.454 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 67 L C 0.436 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.031 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.611 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.021 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.225 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.174 4.724 4.550 -0.000 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.931 39.320 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 -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.415 31.958 31.700 -0.261 0.000 0.775 71 I N 0.199 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.254 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.570 60.647 61.300 -0.138 0.000 1.161 71 I CB 1.253 39.176 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.031 126.156 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.398 176.135 176.600 -0.112 0.000 0.986 72 E CA -0.399 55.889 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.042 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.161 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G C 0.274 175.199 174.900 0.042 0.000 0.998 74 G CA 0.275 45.419 45.100 0.072 0.000 0.621 74 G HN 0.391 nan 8.290 nan 0.000 0.524 75 I N 1.628 122.217 120.570 0.032 0.000 2.385 75 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.602 59.701 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.079 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.525 37.941 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.558 117.892 114.554 -0.367 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.601 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.504 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.159 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.228 4.968 4.740 -0.000 0.000 0.267 78 N C -0.595 174.735 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.739 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 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.693 4.660 -0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.232 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 4.459 4.640 -0.000 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.531 55.592 54.000 0.102 0.000 0.831 80 D CB -0.208 40.635 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.177 40.563 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 82 M C 1.880 177.930 176.300 -0.415 0.000 1.073 82 M CA 1.323 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.026 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 83 E C 1.853 178.693 176.600 0.400 0.000 0.991 83 E CA 1.355 58.014 56.400 0.431 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.166 0.000 2.002 84 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.615 57.987 56.287 0.142 0.000 0.930 84 K CB -0.127 32.388 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.307 120.261 120.570 -0.003 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.081 178.249 176.117 0.086 0.000 1.115 85 I CA 0.947 62.253 61.300 0.010 0.000 1.392 85 I CB -0.320 37.565 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.842 122.152 121.300 0.017 0.000 2.355 86 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 86 W C 2.679 178.952 176.519 -0.410 0.000 1.206 86 W CA 1.621 58.758 57.345 -0.345 0.000 1.284 86 W CB -1.379 27.868 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.870 119.070 0.339 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.694 59.058 56.048 0.526 0.000 1.285 87 H CB -0.441 29.676 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 4.437 4.556 -0.000 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 -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.653 114.554 0.028 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.657 176.248 174.700 -0.182 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.351 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.465 120.302 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 90 F C 2.244 177.838 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.266 37.302 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.104 120.223 120.300 0.045 0.000 2.395 91 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 91 Y C 1.827 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.257 59.348 58.100 -0.015 0.000 1.227 91 Y CB -0.867 37.561 38.460 -0.054 0.000 1.012 91 Y HN 0.144 nan 8.280 nan 0.000 0.552 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.241 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 93 E C 1.799 178.339 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.081 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.556 177.471 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.081 120.437 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.026 176.314 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.302 28.033 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.978 116.943 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.306 126.122 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 97 A C -1.082 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.690 177.836 177.300 -0.256 0.000 1.150 98 P CA 1.038 63.783 63.100 -0.592 0.000 0.800 98 P CB 0.203 31.168 31.700 -1.226 0.000 0.787 99 E N 1.066 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 99 E C 1.072 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.713 57.083 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.723 120.878 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.536 175.851 176.600 -0.355 0.000 0.986 100 E CA -0.390 55.905 56.400 -0.176 0.000 1.119 100 E CB -0.122 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.504 120.471 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.000 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.309 31.978 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.070 nan 4.420 nan 0.000 0.271 102 P C -0.480 176.671 177.300 -0.249 0.000 1.216 102 P CA -0.098 62.708 63.100 -0.491 0.000 0.776 102 P CB 0.740 31.777 31.700 -1.106 0.000 0.881 103 T N 3.567 118.061 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 103 T C -0.383 174.494 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 104 L C -1.039 175.889 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.122 177.016 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.040 0.000 0.807 105 L CB 2.180 44.241 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.813 61.312 62.100 0.041 0.000 1.010 106 T CB 2.191 71.082 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.085 121.304 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.605 175.999 176.600 0.007 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.677 31.410 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 1.010 123.835 122.820 0.009 0.000 2.287 108 A HA 0.380 4.700 4.320 -0.000 0.000 0.273 108 A C -1.754 175.768 177.584 -0.103 0.000 1.091 108 A CA -1.354 50.657 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.862 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.451 177.300 -0.120 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.353 31.700 -0.629 0.000 0.794 110 L N -2.407 118.791 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.410 41.666 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.016 118.700 0.042 0.000 2.440 111 N HA 0.084 4.824 4.740 -0.000 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.018 52.077 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.417 177.758 177.300 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 2.955 123.371 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.071 58.264 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.739 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.561 124.309 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 114 A C 1.723 179.284 177.584 -0.038 0.000 1.169 114 A CA 1.597 53.582 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.292 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.520 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 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.308 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.603 121.929 120.400 -0.123 0.000 2.031 118 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.376 57.476 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.778 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 119 M C 1.021 177.337 176.300 0.026 0.000 1.071 119 M CA 1.664 57.125 55.300 0.269 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 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.298 63.330 62.100 -0.113 0.000 1.141 120 T CB -0.217 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.757 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.647 57.479 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.045 120.650 120.570 0.059 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.054 119.549 119.600 0.006 0.000 2.064 123 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 123 M C 2.365 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.093 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.015 31.324 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.598 120.483 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.129 59.052 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.035 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 4.283 4.350 -0.000 0.000 0.192 125 E C 1.941 178.584 176.600 0.072 0.000 0.986 125 E CA 1.454 57.952 56.400 0.163 0.000 0.849 125 E CB -0.068 29.737 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.456 112.092 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.107 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.848 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.643 57.384 58.000 0.046 0.000 1.361 127 F CB -0.452 38.547 39.000 -0.003 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.847 119.647 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.637 174.922 175.510 0.083 0.000 1.047 128 N CA 0.578 53.711 53.050 0.138 0.000 0.707 128 N CB -1.439 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.033 117.900 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 129 V C -0.485 175.648 176.094 0.065 0.000 1.070 129 V CA -0.606 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.238 0.000 1.012 129 V HN 0.133 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 0.159 0.000 1.153 130 P CA 2.124 65.246 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.081 0.000 0.788 131 A N -1.398 121.472 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 131 A C -0.736 176.886 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.458 119.317 119.600 0.292 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.070 175.587 176.300 0.597 0.000 1.317 132 M CA -0.707 54.781 55.300 0.314 0.000 0.793 132 M CB 1.390 33.872 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.825 119.631 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.718 nan 8.280 nan 0.000 0.452 134 V N 5.710 125.382 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.939 4.120 -0.000 0.000 0.285 134 V C 0.033 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.666 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 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.576 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.225 121.768 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.324 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 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.003 57.794 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.439 123.230 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.659 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.832 18.129 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.869 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 140 L C 2.594 179.517 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.933 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.182 59.408 58.200 0.044 0.000 0.999 141 S CB -0.237 62.982 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.542 121.794 121.223 0.049 0.000 2.012 142 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.027 120.306 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.282 59.358 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.965 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.468 53.377 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.937 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.825 113.807 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.386 111.082 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.114 177.448 176.300 0.056 0.000 1.157 147 R CA 0.597 56.700 56.100 0.006 0.000 1.187 147 R CB 0.350 30.646 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.823 110.742 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.251 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.115 115.618 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.835 70.581 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.196 109.990 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 150 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.430 120.990 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.065 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.793 39.756 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 152 V C -0.113 175.987 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 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 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 153 L C -0.508 176.381 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.916 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 0.051 0.000 2.308 154 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 154 D C -1.420 174.914 176.300 0.058 0.000 1.059 154 D CA 0.021 54.053 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 155 S C 0.001 174.600 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.739 63.936 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 0.264 4.224 3.960 -0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 -0.000 0.000 0.194 156 G C 0.246 175.146 174.900 0.001 0.000 1.417 156 G CA 0.120 45.222 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.399 119.005 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.161 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 -0.505 108.298 108.800 0.004 0.000 2.784 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.208 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.208 158 G C 0.084 175.105 174.900 0.201 0.000 1.120 158 G CA 0.386 45.508 45.100 0.038 0.000 0.774 158 G HN 0.211 nan 8.290 nan 0.000 0.528 159 V N -1.447 118.531 119.914 0.106 0.000 2.914 159 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.468 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.039 173.515 174.700 -0.244 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.184 69.988 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.669 119.718 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 161 H C -0.983 174.322 175.328 -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 0.587 119.360 118.700 0.121 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.343 40.831 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.889 124.438 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 165 I C -0.814 175.340 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.630 39.609 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.547 125.856 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.358 176.311 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.208 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.633 108.169 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.776 123.092 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.382 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 38.460 0.063 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.035 129.617 122.820 -0.397 0.000 2.511 170 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 170 A C -0.532 176.600 177.584 -0.753 0.000 1.069 170 A CA -0.346 51.439 52.037 -0.419 0.000 0.763 170 A CB -0.195 18.637 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.910 126.824 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.917 42.772 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.987 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.724 117.333 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.022 4.556 0.000 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.351 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.237 174 A C 0.870 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 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 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 175 I C -0.093 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.031 61.300 -0.072 0.000 1.429 175 I CB 0.553 38.510 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.625 119.600 0.024 0.000 2.464 176 M HA 0.475 4.955 4.480 -0.000 0.000 0.308 176 M C -0.587 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.246 34.833 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.370 122.825 120.500 -0.076 0.000 2.534 177 R HA 0.731 5.071 4.340 -0.000 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.241 56.100 -0.282 0.000 0.871 177 R CB 1.674 31.812 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.247 125.305 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.747 43.712 42.059 -0.157 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.842 126.077 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 179 D C -0.686 175.511 176.300 -0.170 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.403 40.058 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.687 119.466 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.204 4.340 -0.000 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.954 53.842 54.840 -0.073 0.000 0.866 180 L CB 1.569 43.569 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.577 125.386 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 -0.000 0.000 0.282 181 A C 0.982 178.580 177.584 0.024 0.000 1.218 181 A CA -0.126 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.033 19.036 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.510 108.310 108.800 0.034 0.000 2.462 182 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 182 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 182 G C 1.440 176.364 174.900 0.039 0.000 1.121 182 G CA 1.369 46.503 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.922 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 183 R C 2.202 178.500 176.300 -0.004 0.000 1.136 183 R CA 1.841 57.930 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 0.286 nan 8.270 nan 0.000 0.430 184 D N 0.444 120.847 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.067 55.077 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.321 121.580 121.223 0.060 0.000 2.141 185 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 185 L C 2.267 179.205 176.870 0.113 0.000 1.094 185 L CA 1.541 56.445 54.840 0.106 0.000 0.763 185 L CB -0.771 41.363 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.184 63.289 62.100 0.009 0.000 1.139 186 T CB -0.099 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.026 120.386 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.170 40.641 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.664 58.755 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.255 121.388 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.227 56.917 54.840 -0.249 0.000 0.747 189 L CB -1.077 40.896 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.000 0.000 0.256 190 M C 2.202 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.219 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.537 120.871 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.278 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.115 4.170 -0.000 0.000 0.266 192 I C 1.658 177.713 176.117 -0.102 0.000 1.257 192 I CA 0.823 61.962 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 193 L C 2.639 179.765 176.870 0.427 0.000 1.075 193 L CA 2.027 56.999 54.840 0.221 0.000 0.830 193 L CB -0.519 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.654 111.098 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.234 0.000 1.137 194 T CB -0.378 68.597 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.629 120.838 120.200 0.016 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 195 E C 2.317 178.867 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.232 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.042 4.298 4.340 -0.000 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.962 56.100 -0.164 0.000 1.036 196 R CB -0.244 30.028 30.300 -0.046 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.438 109.034 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G C -0.962 173.612 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.303 175.994 175.900 -0.347 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.786 116.246 115.700 -0.400 0.000 2.720 199 S HA 0.589 5.059 4.470 -0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.662 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.032 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.415 124.376 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.143 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 63.007 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.259 112.320 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.020 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.150 114.426 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 203 T C 1.938 176.661 174.700 0.038 0.000 1.088 203 T CA 1.029 63.149 62.100 0.034 0.000 1.127 203 T CB -0.987 67.893 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.460 123.304 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.642 52.707 52.037 0.046 0.000 0.761 204 A CB -0.092 18.932 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.134 120.125 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.107 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.072 178.347 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.651 29.668 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.959 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.565 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.998 177.985 176.117 -0.217 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.069 120.812 119.914 -0.286 0.000 2.490 209 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 209 V C 2.564 178.502 176.094 -0.260 0.000 1.061 209 V CA 2.017 64.069 62.300 -0.414 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.568 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 -0.165 0.000 2.092 210 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.833 57.880 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.095 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.845 178.068 176.300 -0.128 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.054 0.000 0.865 211 D CB 0.182 40.990 40.800 0.012 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.741 61.819 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 4.034 4.320 -0.000 0.000 0.214 213 K C 1.939 178.628 176.600 0.149 0.000 1.051 213 K CA 2.185 58.508 56.287 0.059 0.000 0.931 213 K CB -0.122 32.417 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.153 120.404 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.356 120.823 120.400 0.111 0.000 2.025 215 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.966 57.343 56.287 0.150 0.000 0.933 215 K CB 0.030 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.256 121.577 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.846 177.834 176.870 0.197 0.000 1.096 216 L CA -0.421 54.502 54.840 0.139 0.000 0.857 216 L CB 0.270 42.363 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.604 120.071 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 -0.000 0.000 0.417 217 C C -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.135 59.106 59.018 0.372 0.000 2.035 217 C CB -0.389 27.512 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.115 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 2.726 122.776 119.914 0.226 0.000 2.349 219 V HA 0.670 4.790 4.120 -0.000 0.000 0.284 219 V C -0.088 175.830 176.094 -0.294 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.868 32.816 31.823 0.208 0.000 1.009 219 V HN 0.866 nan 8.190 nan 0.000 0.431 220 A N 6.052 128.386 122.820 -0.809 0.000 2.354 220 A HA 0.806 5.126 4.320 -0.000 0.000 0.269 220 A C -0.142 176.740 177.584 -1.171 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.448 18.959 19.000 -0.815 0.000 1.045 220 A HN 0.976 nan 8.150 nan 0.000 0.489 221 L N -0.105 120.753 121.223 -0.607 0.000 2.292 221 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 221 L C -0.031 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.580 53.990 54.840 -0.451 0.000 0.806 221 L CB 0.604 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 1.777 122.002 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.645 40.076 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.698 120.543 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.885 39.000 -0.059 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.370 120.640 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.256 57.705 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.000 0.000 0.269 225 N C 0.079 175.574 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.908 39.387 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.685 178.365 176.600 0.133 0.000 0.820 226 E CA 0.283 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 0.513 120.267 119.600 0.256 0.000 2.099 227 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.672 57.174 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.375 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.630 54.711 52.037 0.072 0.000 0.633 228 A CB -1.329 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.595 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 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.799 124.710 122.820 0.151 0.000 1.917 230 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 230 A C 2.712 180.347 177.584 0.084 0.000 1.182 230 A CA 2.011 54.138 52.037 0.149 0.000 0.633 230 A CB -1.245 17.872 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.223 122.820 0.073 0.000 1.877 231 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.972 54.036 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 -0.131 115.591 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.000 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.749 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.652 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.412 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.119 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.189 4.659 4.470 -0.000 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.389 57.827 58.200 0.027 0.000 1.197 235 S CB -1.285 61.929 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.114 119.133 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.061 54.808 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 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 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 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.710 121.117 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.321 175.310 176.600 0.051 0.000 1.002 238 K CA -0.152 56.147 56.287 0.019 0.000 0.880 238 K CB 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.000 0.000 0.281 239 S C -1.341 173.321 174.600 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 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.914 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.564 125.591 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.931 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 0.000 2.416 242 L HA 0.103 4.443 4.340 -0.000 0.000 0.212 242 L C -1.441 175.475 176.870 0.076 0.000 1.200 242 L CA -0.612 54.321 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.263 64.390 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 -2.221 118.190 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 244 D C 1.643 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.204 53.799 54.000 0.006 0.000 1.095 244 D CB -0.147 40.658 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.887 107.911 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.572 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.064 27.675 28.738 0.002 0.000 1.314 246 Q HN 0.420 nan 8.270 nan 0.000 0.348 247 V N 1.287 121.212 119.914 0.018 0.000 2.409 247 V HA 0.186 4.306 4.120 -0.000 0.000 0.270 247 V C 0.618 176.733 176.094 0.036 0.000 1.019 247 V CA -0.290 62.026 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 0.020 0.000 2.440 248 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.164 121.800 114.554 0.136 0.000 2.823 249 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 249 T C -0.794 174.003 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.138 0.000 0.994 249 T CB 0.550 69.495 68.868 0.130 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.324 124.945 120.570 0.084 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.860 39.862 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.902 112.700 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 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 1.318 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.090 53.962 53.050 -0.296 0.000 0.851 252 N CB -0.235 38.149 38.487 -0.171 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.212 122.190 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.029 57.247 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.654 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 254 R C 2.126 178.483 176.300 0.094 0.000 1.154 254 R CA 2.539 58.604 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 -2.219 117.835 119.950 0.172 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.476 177.368 175.800 0.152 0.000 1.100 255 F CA -0.580 57.612 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.041 120.497 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 256 R C 2.164 178.647 176.300 0.305 0.000 1.092 256 R CA 1.207 57.370 56.100 0.106 0.000 0.989 256 R CB -1.066 29.216 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.840 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 257 C C -0.608 174.373 174.990 -0.015 0.000 1.262 257 C CA 0.488 59.639 59.018 0.223 0.000 1.706 257 C CB -0.827 26.960 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.197 31.700 -0.361 0.000 0.802 259 E N -0.716 119.323 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.116 57.132 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.830 115.019 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 260 T C 1.775 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.747 62.461 62.100 -0.642 0.000 1.139 260 T CB -0.117 68.460 68.868 -0.486 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.689 121.223 -0.419 0.000 2.187 261 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 261 L C 1.956 178.461 176.870 -0.608 0.000 1.100 261 L CA 1.280 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.597 4.527 -0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.044 57.971 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.086 119.793 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 263 Q C -2.150 173.675 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.233 0.000 0.736 263 Q CB 1.601 30.084 28.738 -0.424 0.000 1.210 263 Q HN -0.078 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.755 178.020 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.537 114.167 115.700 0.006 0.000 2.440 265 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 265 S C 1.565 176.259 174.600 0.158 0.000 1.010 265 S CA 0.919 59.166 58.200 0.078 0.000 0.972 265 S CB -1.567 61.694 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 4.718 4.527 -0.000 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.241 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.487 38.272 39.000 -0.401 0.000 1.056 266 F HN 0.386 nan 8.300 nan 0.000 0.529 267 I N -4.207 116.345 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.222 38.141 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.633 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G C 0.102 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.508 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 0.303 4.783 4.480 -0.000 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.660 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.367 4.837 4.470 -0.000 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.881 58.200 -0.048 0.000 1.008 271 S CB 1.340 64.499 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.390 124.179 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.000 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.343 nan 8.150 nan 0.000 0.499 273 G N -1.363 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.000 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.571 118.621 119.070 0.202 0.000 2.395 275 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 275 H C 1.889 177.315 175.328 0.164 0.000 1.070 275 H CA 1.497 57.671 56.048 0.210 0.000 1.356 275 H CB -0.759 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.403 120.188 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.949 178.526 176.600 -0.038 0.000 0.982 276 E CA 1.293 57.521 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.736 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.376 63.461 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 0.966 115.546 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.545 63.678 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.504 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.525 59.639 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.945 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.066 53.050 0.002 0.000 0.863 280 N CB -0.260 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.632 116.279 115.700 -0.088 0.000 2.359 281 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 281 S C 1.824 176.331 174.600 -0.154 0.000 1.035 281 S CA 0.892 59.032 58.200 -0.101 0.000 1.018 281 S CB -0.136 63.012 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.304 120.731 120.570 -0.239 0.000 2.202 282 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 282 I C 1.831 177.762 176.117 -0.311 0.000 1.091 282 I CA 1.043 62.142 61.300 -0.335 0.000 1.368 282 I CB -0.184 37.477 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.453 4.480 -0.000 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.238 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.037 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 284 K C -0.078 176.533 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.479 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.205 120.491 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.000 0.000 0.370 285 C C 0.408 175.394 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.042 28.757 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.122 120.517 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.176 122.734 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 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 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.913 118.658 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 289 I C 1.866 178.022 176.117 0.066 0.000 1.269 289 I CA 0.030 61.362 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.059 120.500 0.041 0.000 2.152 290 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 290 R C 2.084 178.485 176.300 0.168 0.000 1.117 290 R CA 1.346 57.468 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.845 121.350 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 291 K C 0.915 177.620 176.600 0.176 0.000 1.050 291 K CA 1.370 57.781 56.287 0.206 0.000 0.945 291 K CB -0.073 32.503 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 292 D C 2.088 178.435 176.300 0.078 0.000 0.985 292 D CA 0.813 54.876 54.000 0.104 0.000 0.826 292 D CB -0.127 40.749 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.374 121.620 121.223 0.039 0.000 2.043 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.763 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.739 119.583 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.957 59.081 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.188 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.000 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.531 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.474 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 -0.000 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.040 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.874 119.914 0.022 0.000 2.481 298 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.417 33.246 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.636 124.247 119.600 0.018 0.000 2.336 299 M HA 0.578 5.058 4.480 -0.000 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.285 55.595 55.300 0.017 0.000 1.016 299 M CB 1.839 34.452 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.136 117.839 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.876 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.189 108.594 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 301 G C 0.626 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.306 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.532 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 303 T C 2.377 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.550 63.506 62.100 -0.241 0.000 1.085 303 T CB -0.218 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.818 113.639 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 304 T C 1.616 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.920 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.706 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.325 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.721 31.734 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.000 0.000 0.352 306 Y C -1.785 174.089 175.900 -0.045 0.000 1.298 306 Y CA -1.707 56.406 58.100 0.022 0.000 1.634 306 Y CB -1.362 37.148 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.588 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.541 31.986 31.700 -0.426 0.000 0.806 308 G N 2.302 111.032 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G C 0.714 175.590 174.900 -0.039 0.000 0.991 308 G CA 0.256 45.293 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.104 120.494 120.570 0.047 0.000 2.406 309 I HA 0.273 4.443 4.170 -0.000 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.043 63.437 61.300 0.156 0.000 1.431 309 I CB -0.106 38.007 38.000 0.189 0.000 1.087 309 I HN 0.306 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.857 53.917 52.037 0.038 0.000 0.614 310 A CB -0.741 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 -0.523 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.694 56.634 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.283 56.636 55.300 0.088 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.187 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.399 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 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 315 K C 1.804 178.351 176.600 -0.088 0.000 1.048 315 K CA 0.366 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.860 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.968 57.303 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.459 120.570 0.096 0.000 3.030 317 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 317 I C 2.192 178.365 176.117 0.092 0.000 1.211 317 I CA 0.939 62.337 61.300 0.165 0.000 1.479 317 I CB -0.527 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.926 115.497 114.554 0.030 0.000 2.684 318 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 318 T C 1.929 176.608 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.468 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.031 122.831 122.820 -0.035 0.000 2.255 319 A HA 0.482 4.802 4.320 -0.000 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.305 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 -2.182 119.006 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 -0.000 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.632 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.251 63.100 -0.036 0.000 0.762 322 P CB 0.713 32.409 31.700 -0.007 0.000 0.799 323 S N 1.422 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.770 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.691 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 0.151 4.501 4.350 -0.000 0.000 0.266 324 T C 0.414 175.087 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.632 121.177 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.339 175.901 176.300 -0.101 0.000 1.180 325 M CA -0.905 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.582 33.990 32.600 -0.320 0.000 1.586 325 M HN -0.047 nan 8.290 nan 0.000 0.461 326 K N 3.177 123.546 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.580 nan 8.250 nan 0.000 0.454 327 I N 3.747 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.520 175.642 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.458 39.480 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.410 126.868 120.400 0.097 0.000 2.635 328 K HA 0.393 4.713 4.320 -0.000 0.000 0.266 328 K C -1.884 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.069 329 I CA -0.745 60.585 61.300 0.051 0.000 1.237 329 I CB -0.009 38.025 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.292 125.878 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.164 61.474 61.300 0.015 0.000 1.345 330 I CB 1.328 39.334 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.737 130.560 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.736 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.231 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 -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.404 177.675 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.554 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 31.700 -0.019 0.000 0.790 334 E N 0.670 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.066 56.446 56.400 -0.034 0.000 0.867 334 E CB -1.134 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.907 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.603 119.641 120.400 -0.259 0.000 2.360 336 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 336 K C 0.187 176.562 176.600 -0.375 0.000 1.046 336 K CA 1.187 57.258 56.287 -0.360 0.000 0.945 336 K CB -0.007 32.177 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.782 121.101 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 -0.000 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.358 56.796 58.100 0.090 0.000 1.189 337 Y CB 0.414 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.004 nan 8.280 nan 0.000 0.538 338 S N 0.021 115.815 115.700 0.157 0.000 2.359 338 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.910 60.180 58.200 0.116 0.000 1.042 338 S CB -0.436 62.797 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.037 119.957 119.914 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.600 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.710 nan 8.190 nan 0.000 0.445 340 W N 0.075 121.414 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 0.000 0.000 0.301 340 W C 2.247 178.784 176.519 0.029 0.000 1.205 340 W CA 1.545 58.912 57.345 0.037 0.000 1.285 340 W CB -0.123 29.353 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.213 120.928 120.570 0.243 0.000 2.315 341 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 341 I C 2.615 178.700 176.117 -0.053 0.000 1.117 341 I CA 1.439 62.822 61.300 0.139 0.000 1.404 341 I CB -1.171 36.959 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 342 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 342 G C 1.686 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.839 45.948 45.100 0.014 0.000 0.767 342 G HN 0.501 nan 8.290 nan 0.000 0.550 343 G N 0.108 108.781 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.046 115.414 115.700 -0.553 0.000 2.368 344 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 344 S C 2.365 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.004 58.926 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.654 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.108 62.369 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.466 120.980 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 347 A C 2.323 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.234 52.945 52.037 -0.544 0.000 0.683 347 A CB -0.754 18.090 19.000 -0.259 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.830 114.837 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.682 4.470 -0.000 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.078 124.314 121.223 0.022 0.000 2.514 349 L HA 0.110 4.450 4.340 -0.000 0.000 0.280 349 L C 1.344 178.276 176.870 0.103 0.000 1.223 349 L CA 0.450 55.322 54.840 0.053 0.000 0.864 349 L CB 0.356 42.437 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 -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 58.200 0.070 0.000 1.002 350 S CB -0.279 62.950 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.817 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.000 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.113 57.939 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.698 120.486 119.800 -0.019 0.000 2.096 353 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 353 Q C 1.774 177.780 176.000 0.009 0.000 0.982 353 Q CA 1.867 57.765 55.803 0.159 0.000 0.850 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.901 353 Q HN 0.541 nan 8.270 nan 0.000 0.422 354 Q N -0.987 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 -0.000 0.000 0.212 354 Q C 1.072 176.937 176.000 -0.224 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 0.354 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.967 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.677 4.480 -0.000 0.000 0.247 355 M C -0.440 175.569 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.177 32.282 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.000 0.000 0.335 356 W C -0.049 176.491 176.519 0.036 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.087 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.284 61.240 61.300 0.373 0.000 1.372 357 I CB -0.744 37.496 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 358 T C 1.195 175.806 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.359 70.253 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.895 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.976 57.738 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.860 58.249 56.400 -0.017 0.000 0.812 361 E CB -0.437 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 363 D C 1.739 177.901 176.300 -0.231 0.000 0.983 363 D CA 1.685 55.519 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 -0.515 119.580 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.623 178.151 176.600 -0.120 0.000 0.973 364 E CA 0.372 56.698 56.400 -0.123 0.000 0.851 364 E CB 0.398 30.051 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.807 4.320 -0.000 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.536 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.365 108.304 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G C -1.607 173.331 174.900 0.064 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.643 115.165 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.125 59.428 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.613 62.993 61.300 0.133 0.000 1.314 369 I CB -0.597 37.493 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.532 119.914 0.176 0.000 2.951 370 V HA -0.191 3.929 4.120 -0.000 0.000 0.255 370 V C 2.450 178.584 176.094 0.067 0.000 1.088 370 V CA 1.650 64.025 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.497 120.600 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.544 57.613 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 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535