REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w49_1_O 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 4.114 4.350 -0.000 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.710 59.072 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.461 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 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.193 58.634 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.972 112.615 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 5 T C 1.970 176.766 174.700 0.159 0.000 1.043 5 T CA 1.446 63.584 62.100 0.063 0.000 1.140 5 T CB -0.626 68.243 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.218 116.855 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.000 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.504 62.732 62.100 0.214 0.000 1.119 6 T CB -0.459 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.753 124.694 122.820 0.202 0.000 2.409 7 A HA 0.577 4.897 4.320 -0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.390 51.748 52.037 0.168 0.000 0.790 7 A CB 0.031 19.186 19.000 0.259 0.000 1.046 7 A HN 0.450 nan 8.150 nan 0.000 0.496 8 L N 2.381 123.664 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 8 L C -0.658 176.218 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.706 43.709 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.184 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 9 V C -0.810 175.362 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.909 33.407 31.823 -0.541 0.000 1.001 9 V HN 0.894 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 -0.523 174.555 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.142 0.000 1.450 10 C CB 0.263 28.039 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.337 120.400 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 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.540 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.177 175.682 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.830 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.224 3.960 -0.000 0.000 0.307 13 G HA3 0.265 4.224 3.960 -0.000 0.000 0.307 13 G C 0.483 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.824 114.870 115.700 -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 1.425 59.624 58.200 -0.003 0.000 0.965 14 S CB 0.058 63.240 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.072 108.899 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.212 122.411 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.178 121.831 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.622 4.120 -0.000 0.000 0.292 17 V C -0.176 175.712 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.480 0.000 0.945 17 V CB 1.797 33.045 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.949 123.249 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.479 176.038 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.579 176.944 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.323 107.492 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.463 3.960 -0.000 0.000 0.283 20 G HA3 0.503 4.463 3.960 -0.000 0.000 0.283 20 G C -1.663 173.147 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.315 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.000 0.000 0.335 21 F C 1.014 176.931 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.983 124.928 122.820 0.208 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.933 53.003 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 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 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 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.416 121.969 120.400 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 0.302 0.000 1.221 24 D CA 0.163 54.327 54.000 0.273 0.000 0.891 24 D CB 0.642 41.649 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 25 D C 0.180 176.618 176.300 0.231 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.925 122.820 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 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 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 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.596 0.000 0.810 28 R N 3.297 123.528 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 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 1.092 57.089 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.001 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.543 176.041 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.710 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 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 0.062 0.000 0.882 30 V CB 0.862 32.671 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.519 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 0.000 1.132 31 F CA -2.421 55.569 58.000 -0.017 0.000 0.957 31 F CB 1.336 40.340 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.408 33.098 31.700 -0.018 0.000 0.876 33 S N 2.346 117.938 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 -0.000 0.000 0.195 33 S C 0.329 174.721 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.362 120.735 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.480 175.504 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.442 39.178 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.559 121.363 119.914 -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 -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.916 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 36 G C -0.826 174.112 174.900 0.063 0.000 1.127 36 G CA -0.680 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.284 122.806 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.452 173.870 176.300 0.037 0.000 0.975 37 R CA -2.338 53.783 56.100 0.035 0.000 0.867 37 R CB 1.884 32.185 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.019 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.126 63.257 63.100 0.051 0.000 0.763 38 P CB 0.773 32.536 31.700 0.105 0.000 0.790 39 R N 2.029 122.485 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 39 R C 0.242 176.233 176.300 -0.515 0.000 1.101 39 R CA 1.055 56.996 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 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 -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.192 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 -0.000 0.000 0.252 41 Q C 0.275 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.703 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.123 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 0.015 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.978 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.476 121.113 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.000 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.333 33.969 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.516 122.445 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 45 V C 1.295 177.401 176.094 0.021 0.000 1.005 45 V CA 1.688 64.000 62.300 0.020 0.000 1.089 45 V CB -0.356 31.475 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.280 108.800 0.020 0.000 2.234 46 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.235 46 G C -0.120 174.793 174.900 0.020 0.000 0.997 46 G CA 0.204 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 1.003 120.620 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 -0.000 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.493 55.810 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.097 108.710 108.800 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 0.211 120.012 119.800 0.001 0.000 2.286 49 Q HA 0.070 4.410 4.340 -0.000 0.000 0.290 49 Q C -0.224 175.753 176.000 -0.037 0.000 1.049 49 Q CA 0.815 56.618 55.803 -0.001 0.000 0.923 49 Q CB 0.864 29.602 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.705 123.073 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.255 50 K C 0.436 176.962 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.243 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.728 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.077 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 0.489 120.746 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 53 Y C -0.549 175.265 175.900 -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 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.869 121.748 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 54 V C 0.317 176.244 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.914 62.300 -0.221 0.000 0.930 54 V CB 1.321 32.916 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.935 112.669 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.366 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.949 46.076 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 -0.000 0.000 0.201 56 D C 2.195 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.158 120.343 120.200 -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 0.645 57.022 56.400 -0.039 0.000 0.821 57 E CB 0.010 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 0.601 123.370 122.820 -0.084 0.000 1.970 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.049 53.019 52.037 -0.111 0.000 0.645 58 A CB -0.160 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 0.787 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.430 58.193 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 -0.342 115.311 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 60 S C 1.260 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.162 59.316 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.246 121.543 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.686 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.107 120.500 -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 -0.039 0.000 1.117 62 R CA 1.490 57.550 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.665 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.458 111.239 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.929 46.025 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 64 I C -0.151 175.983 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.805 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.982 4.340 -0.000 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.033 44.080 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.160 114.386 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 66 T C -0.227 174.465 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.681 69.538 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.457 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.322 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.846 42.886 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.975 123.334 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.609 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.928 39.317 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 1.435 64.429 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.198 120.686 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.254 176.305 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 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 6.026 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -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 0.002 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 75 I C 0.979 177.038 176.117 -0.097 0.000 0.988 75 I CA -1.599 59.704 61.300 0.005 0.000 1.265 75 I CB 1.259 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.626 126.074 120.570 -0.204 0.000 2.436 76 I HA 0.025 4.195 4.170 -0.000 0.000 0.289 76 I C 1.312 177.139 176.117 -0.484 0.000 1.083 76 I CA 0.405 61.410 61.300 -0.491 0.000 1.372 76 I CB 0.531 37.947 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.601 175.147 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 -0.000 0.000 0.267 78 N C -0.597 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.744 39.164 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.107 57.454 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 80 D C 1.074 177.397 176.300 0.038 0.000 0.980 80 D CA 1.531 55.592 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.014 120.372 120.400 -0.023 0.000 2.264 81 D HA -0.104 4.535 4.640 -0.000 0.000 0.208 81 D C 1.894 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.481 54.435 54.000 -0.077 0.000 0.864 81 D CB -0.176 40.564 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.470 119.929 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.322 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.233 119.969 120.200 0.004 0.000 2.160 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 83 E C 1.852 178.691 176.600 0.399 0.000 0.991 83 E CA 1.353 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 84 K C 2.209 178.903 176.600 0.158 0.000 1.048 84 K CA 1.610 57.982 56.287 0.142 0.000 0.930 84 K CB -0.125 32.389 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.080 178.249 176.117 0.085 0.000 1.115 85 I CA 0.947 62.253 61.300 0.009 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.624 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.379 27.867 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.871 119.070 0.338 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.345 58.521 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.079 114.651 114.554 0.029 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.658 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.548 62.100 -0.060 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.465 120.302 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 90 F C 2.245 177.838 175.800 -0.345 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.265 37.303 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.104 120.223 120.300 0.045 0.000 2.337 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 1.201 91 Y CB -0.868 37.559 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 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 1.514 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.152 0.000 0.890 92 N CB 0.081 38.370 38.487 -0.330 0.000 1.233 92 N HN 0.012 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 1.797 178.338 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.080 29.435 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.556 177.471 176.870 0.074 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.010 41.990 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.027 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.983 116.937 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 96 V C 0.655 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.305 126.120 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 97 A C -1.083 176.411 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.601 19.647 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.255 0.000 1.150 98 P CA 1.038 63.782 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.224 0.000 0.787 99 E N 1.068 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.068 177.634 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.085 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 0.717 120.873 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.536 175.851 176.600 -0.354 0.000 0.986 100 E CA -0.390 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.467 29.700 -0.183 0.000 1.046 100 E HN 0.198 nan 8.360 nan 0.000 0.474 101 H N 1.496 120.463 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.963 4.556 -0.000 0.000 0.344 101 H C -2.581 172.598 175.328 -0.248 0.000 1.040 101 H CA -1.715 54.226 56.048 -0.177 0.000 1.216 101 H CB 2.316 31.985 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.704 63.100 -0.490 0.000 0.776 102 P CB 0.743 31.780 31.700 -1.106 0.000 0.881 103 T N 3.559 118.053 114.554 -0.099 0.000 2.833 103 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 103 T C -0.387 174.490 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.221 69.043 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.459 126.877 121.223 0.325 0.000 2.264 104 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 104 L C -1.043 175.886 176.870 0.098 0.000 1.044 104 L CA -0.540 54.457 54.840 0.261 0.000 0.807 104 L CB 0.320 42.434 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.539 124.811 121.223 0.082 0.000 2.331 105 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 105 L C 0.118 177.012 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.148 112.441 114.554 0.059 0.000 2.908 106 T HA 0.647 4.996 4.350 -0.000 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.194 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.084 121.304 120.200 0.033 0.000 2.393 107 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 107 E C -0.606 175.999 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.995 123.820 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 4.320 -0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.553 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.397 118.801 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.008 0.000 0.992 110 L CB -0.408 41.668 42.059 0.028 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.016 118.700 0.043 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 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.008 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.098 63.249 63.100 0.085 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.950 123.366 120.400 0.026 0.000 2.144 113 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 113 K C 1.802 178.246 176.600 -0.261 0.000 1.047 113 K CA 2.069 58.262 56.287 -0.157 0.000 0.927 113 K CB -0.568 31.742 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.556 124.304 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 114 A C 1.719 179.280 177.584 -0.039 0.000 1.169 114 A CA 1.589 53.574 52.037 -0.087 0.000 0.635 114 A CB -0.356 18.620 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.293 118.700 0.078 0.000 2.171 115 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.325 54.515 53.050 0.233 0.000 0.854 115 N CB -0.399 38.331 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.218 121.808 120.500 0.150 0.000 2.081 116 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.304 57.496 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.038 120.189 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.055 57.475 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 1.602 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.287 118.354 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 119 M C 1.017 177.332 176.300 0.026 0.000 1.071 119 M CA 1.659 57.120 55.300 0.268 0.000 1.096 119 M CB -0.471 32.411 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -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 1.300 63.332 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 121 Q C 2.201 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.437 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 0.048 120.653 120.570 0.059 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 122 I C 2.444 178.645 176.117 0.141 0.000 1.142 122 I CA 0.403 61.781 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.053 119.550 119.600 0.006 0.000 2.064 123 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.595 120.480 119.950 -0.108 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.051 58.000 -0.129 0.000 1.290 124 F CB -0.706 38.037 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.459 112.089 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 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 -0.108 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 1.847 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.644 57.383 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.167 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 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 -2.040 117.893 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 129 V C -0.488 175.645 176.094 0.065 0.000 1.070 129 V CA -0.609 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.862 32.542 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.121 65.243 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.082 0.000 0.788 131 A N -1.396 121.474 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 131 A C -0.734 176.887 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.153 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.321 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.313 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.197 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.627 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 133 Y C -2.363 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.093 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.182 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.701 125.373 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.939 4.120 -0.000 0.000 0.285 134 V C 0.028 175.911 176.094 -0.353 0.000 1.014 134 V CA -0.209 61.952 62.300 -0.232 0.000 0.831 134 V CB 0.930 32.670 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.773 128.527 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.224 121.767 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.320 39.277 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.198 123.973 119.800 -0.042 0.000 1.993 137 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.997 57.788 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 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.658 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -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 -0.683 120.560 121.223 0.034 0.000 2.156 140 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.934 115.700 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 1.183 59.410 58.200 0.044 0.000 0.999 141 S CB -0.238 62.981 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 142 L C 2.073 178.977 176.870 0.056 0.000 1.073 142 L CA 1.791 56.658 54.840 0.045 0.000 0.748 142 L CB -0.752 41.334 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.030 120.310 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 143 Y C 2.288 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.286 59.362 58.100 -0.040 0.000 1.181 143 Y CB -0.590 37.839 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 144 A C 2.119 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.469 53.378 52.037 -0.213 0.000 0.671 144 A CB -1.029 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 -1.822 113.810 115.700 -0.114 0.000 2.622 145 S HA 0.424 4.893 4.470 -0.000 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.887 59.039 58.200 -0.079 0.000 0.971 145 S CB -0.545 62.633 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.086 108.800 -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 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.440 120.918 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.827 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.120 115.623 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.335 61.705 62.100 -0.100 0.000 0.982 149 T CB 1.832 70.578 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.201 109.995 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.766 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.433 120.993 120.570 -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 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.885 127.791 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.391 4.120 -0.000 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.718 62.300 0.001 0.000 0.900 152 V CB 1.487 33.309 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.151 121.223 0.023 0.000 2.255 153 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.913 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 155 S C 0.001 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.739 63.935 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.494 108.800 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 0.121 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 -1.401 119.003 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.201 178.496 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.165 40.965 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.385 45.508 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.444 118.533 119.914 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 -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.495 115.950 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 160 T C -1.039 173.516 174.700 -0.242 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.669 119.718 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 161 H C -0.982 174.323 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.497 31.239 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.591 119.363 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.833 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.465 33.221 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.119 63.100 -0.086 0.000 0.768 164 P CB 0.684 32.322 31.700 -0.103 0.000 0.856 165 I N 3.892 124.441 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 165 I C -0.813 175.342 176.117 0.062 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.624 39.604 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.554 125.863 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.361 176.315 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.267 124.210 120.200 -0.429 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 -0.225 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.635 108.168 108.800 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 -0.126 174.831 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.771 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 169 Y C 0.558 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.739 57.381 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.031 129.613 122.820 -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 51.440 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.908 126.823 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.916 42.770 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 0.990 178.151 177.300 -0.232 0.000 1.158 172 P CA 1.809 64.778 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.473 31.700 -0.009 0.000 0.792 173 H N -1.717 117.341 119.070 -0.021 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 173 H C 1.196 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.830 56.871 56.048 -0.012 0.000 1.150 173 H CB -0.415 29.347 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.595 4.320 -0.000 0.000 0.237 174 A C 0.869 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.157 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 175 I C -0.095 176.014 176.117 -0.012 0.000 1.175 175 I CA 0.769 62.026 61.300 -0.072 0.000 1.429 175 I CB 0.559 38.516 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.007 126.622 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.000 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 177 R C -2.105 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.672 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.256 125.314 121.223 -0.275 0.000 2.372 178 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 178 L C -1.192 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.742 43.707 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.836 126.072 120.400 -0.274 0.000 2.767 179 D HA 0.291 4.931 4.640 -0.000 0.000 0.231 179 D C -0.685 175.513 176.300 -0.171 0.000 1.105 179 D CA 0.484 54.280 54.000 -0.340 0.000 1.024 179 D CB -0.404 40.057 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.689 119.464 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.204 4.340 -0.000 0.000 0.267 180 L C -0.940 175.896 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.571 43.572 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 0.980 178.579 177.584 0.024 0.000 1.218 181 A CA -0.126 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.034 19.037 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.306 108.800 0.034 0.000 2.462 182 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 182 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.363 46.498 45.100 0.057 0.000 0.758 182 G HN 0.712 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 -0.062 4.278 4.340 -0.000 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.448 120.850 120.400 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 1.073 55.083 54.000 0.016 0.000 0.833 184 D CB -0.092 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.201 185 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 185 L C 2.266 179.204 176.870 0.113 0.000 1.105 185 L CA 1.540 56.444 54.840 0.106 0.000 0.775 185 L CB -0.769 41.364 42.059 0.124 0.000 0.913 185 L HN 0.054 nan 8.230 nan 0.000 0.440 186 T N -1.414 113.176 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.179 63.285 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.438 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.169 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.001 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.386 121.223 -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 2.225 56.916 54.840 -0.248 0.000 0.747 189 L CB -1.076 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.000 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 192 I C 1.655 177.710 176.117 -0.102 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.365 4.340 -0.000 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.028 57.000 54.840 0.220 0.000 0.830 193 L CB -0.518 41.625 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.651 111.101 114.554 0.329 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.511 62.100 0.233 0.000 1.137 194 T CB -0.379 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.016 0.000 2.204 195 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.249 56.621 56.400 -0.047 0.000 0.824 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.231 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 196 R C 0.212 176.281 176.300 -0.386 0.000 1.018 196 R CA 0.958 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.244 30.029 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.234 197 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.234 197 G C -0.961 173.614 174.900 -0.542 0.000 1.135 197 G CA -0.351 44.522 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.995 172.208 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.381 119.950 0.019 0.000 2.307 200 F HA 0.302 4.829 4.527 -0.000 0.000 0.369 200 F C 1.169 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.651 39.639 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.527 118.425 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.687 63.009 62.300 0.037 0.000 1.081 201 V CB -0.912 30.907 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.260 112.318 114.554 0.041 0.000 2.788 202 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 202 T C 1.113 175.843 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.017 69.900 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.148 114.428 114.554 0.036 0.000 2.962 203 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.033 63.154 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.459 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.890 57.402 56.400 0.188 0.000 0.840 205 E CB -0.557 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.218 122.781 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.547 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.202 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 1.567 57.957 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.999 177.986 176.117 -0.217 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.073 120.816 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 209 V C 2.566 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.024 64.076 62.300 -0.414 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.038 120.500 -0.165 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 210 R C 2.147 178.403 176.300 -0.073 0.000 1.119 210 R CA 1.840 57.887 56.100 -0.088 0.000 0.970 210 R CB -0.466 29.804 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.485 120.400 -0.095 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.012 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.737 121.120 120.570 -0.312 0.000 2.162 212 I HA -0.213 3.957 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 0.740 61.818 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.199 121.557 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 213 K C 1.939 178.629 176.600 0.149 0.000 1.051 213 K CA 2.186 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 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.407 120.200 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 1.520 57.968 56.400 0.080 0.000 0.800 214 E CB 0.019 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 215 K C 2.144 178.860 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.027 32.635 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.255 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.848 177.836 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.139 0.000 0.857 216 L CB 0.269 42.362 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.608 120.075 119.300 0.279 0.000 2.644 217 C HA 0.268 4.728 4.460 -0.000 0.000 0.417 217 C C -0.008 175.384 174.990 0.669 0.000 1.304 217 C CA -0.132 59.108 59.018 0.371 0.000 2.035 217 C CB -0.394 27.506 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.620 121.049 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.115 58.100 0.229 0.000 1.051 218 Y CB 1.485 40.080 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.723 122.773 119.914 0.227 0.000 2.349 219 V HA 0.670 4.790 4.120 -0.000 0.000 0.284 219 V C -0.089 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.058 61.327 62.300 0.143 0.000 0.826 219 V CB 0.867 32.815 31.823 0.208 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.810 0.000 2.354 220 A HA 0.806 5.125 4.320 -0.000 0.000 0.269 220 A C -0.141 176.741 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.071 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 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.105 120.754 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 221 L C -0.032 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.291 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.138 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.362 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.816 177.450 176.600 0.057 0.000 1.002 224 E CA 1.253 57.702 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.818 119.525 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 -0.000 0.000 0.269 225 N C 0.077 175.572 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 39.390 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.517 120.270 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 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 1.675 57.176 55.300 0.335 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.488 123.377 122.820 0.114 0.000 1.892 228 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 228 A C 2.291 179.917 177.584 0.070 0.000 1.188 228 A CA 2.634 54.715 52.037 0.072 0.000 0.631 228 A CB -1.331 17.698 19.000 0.047 0.000 0.822 228 A HN 0.574 nan 8.150 nan 0.000 0.447 229 T N 0.419 115.016 114.554 0.073 0.000 2.746 229 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.601 63.742 62.100 0.069 0.000 1.142 229 T CB -0.608 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.800 124.711 122.820 0.151 0.000 1.917 230 A HA 0.071 4.390 4.320 -0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.012 54.139 52.037 0.149 0.000 0.633 230 A CB -1.245 17.871 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.223 122.820 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 1.971 54.035 52.037 0.046 0.000 0.620 231 A CB -0.903 18.122 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.131 115.592 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.000 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.932 117.654 115.700 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 -0.909 62.307 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.690 117.413 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 234 S C 0.852 175.472 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.120 64.344 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 -0.000 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.389 57.828 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.116 119.130 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.442 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 0.028 4.378 4.350 -0.000 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.634 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.711 121.118 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.147 56.287 0.019 0.000 0.880 238 K CB 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.979 118.714 115.700 0.058 0.000 2.475 239 S HA 0.366 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 0.170 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.067 123.360 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.608 54.325 54.840 0.155 0.000 0.841 242 L CB -0.128 42.001 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 -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.266 64.394 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.227 118.184 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.499 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.308 121.233 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 -0.000 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.292 62.024 62.300 0.027 0.000 1.066 247 V CB 0.092 31.928 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 0.506 4.676 4.170 -0.000 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.553 69.499 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.321 124.941 120.570 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 -0.275 61.053 61.300 0.046 0.000 1.071 250 I CB 1.857 39.860 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.550 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -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 -0.605 0.000 1.043 252 N CA 1.093 53.965 53.050 -0.295 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.183 120.200 -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 57.246 56.400 -0.303 0.000 0.823 253 E CB -0.587 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 254 R C 2.125 178.481 176.300 0.094 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.216 117.838 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.478 177.369 175.800 0.153 0.000 1.100 255 F CA -0.581 57.612 58.000 0.322 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 0.043 120.499 120.500 -0.072 0.000 2.189 256 R HA -0.088 4.251 4.340 -0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.211 57.375 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.841 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.492 59.643 59.018 0.223 0.000 1.706 257 C CB -0.828 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.090 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.361 0.000 0.802 259 E N -0.714 119.325 120.200 -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 1.115 57.130 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.610 0.000 2.746 260 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 260 T C 1.777 176.200 174.700 -0.461 0.000 1.039 260 T CA 0.757 62.472 62.100 -0.642 0.000 1.142 260 T CB -0.121 68.455 68.868 -0.487 0.000 0.866 260 T HN 0.201 nan 8.240 nan 0.000 0.444 261 L N -0.285 120.686 121.223 -0.419 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 261 L C 1.958 178.463 176.870 -0.607 0.000 1.100 261 L CA 1.279 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.582 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.060 118.837 119.950 -0.088 0.000 2.582 262 F HA 0.071 4.598 4.527 -0.000 0.000 0.290 262 F C 0.832 176.600 175.800 -0.053 0.000 1.115 262 F CA -0.045 57.969 58.000 0.025 0.000 1.445 262 F CB 0.072 39.077 39.000 0.008 0.000 1.126 262 F HN -0.032 nan 8.300 nan 0.000 0.574 263 Q N 0.078 119.785 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.592 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.612 30.096 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.758 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.788 63.810 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.527 114.177 115.700 0.006 0.000 2.440 265 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.924 59.171 58.200 0.078 0.000 0.972 265 S CB -1.572 61.690 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.358 122.223 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 266 F C 1.643 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.235 57.645 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.203 116.350 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.028 nan 8.210 nan 0.000 0.495 268 G N 1.833 110.636 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.403 45.505 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.101 119.486 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 269 M C 0.871 177.156 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.033 nan 8.290 nan 0.000 0.459 270 E N 0.910 121.096 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 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 0.551 116.228 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.835 4.470 -0.000 0.000 0.266 271 S C 0.617 175.189 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.337 64.496 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.392 124.181 122.820 -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 -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.361 107.372 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.000 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.259 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.273 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 -0.568 118.624 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 275 H C 1.890 177.316 175.328 0.164 0.000 1.070 275 H CA 1.501 57.675 56.048 0.210 0.000 1.356 275 H CB -0.760 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 0.401 120.186 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.295 57.524 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.377 63.462 62.100 -0.026 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 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 1.546 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 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.634 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 280 N C 1.999 177.452 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.066 53.050 0.003 0.000 0.863 280 N CB -0.261 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 0.640 116.287 115.700 -0.088 0.000 2.359 281 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.899 59.038 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.008 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.304 120.731 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 282 I C 1.836 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.047 62.145 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.177 119.548 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.453 4.480 -0.000 0.000 0.227 283 M C 1.493 177.723 176.300 -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 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.663 118.680 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 284 K C -0.079 176.532 176.600 0.018 0.000 1.031 284 K CA -0.022 56.250 56.287 -0.024 0.000 1.079 284 K CB 0.477 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.199 120.485 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.000 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.981 58.040 59.018 0.005 0.000 2.254 285 C CB 1.046 28.761 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.519 120.400 -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 -0.052 53.928 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.178 122.736 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 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 -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.879 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.565 55.571 54.000 0.009 0.000 0.851 288 D CB -0.009 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.579 nan 8.370 nan 0.000 0.488 289 I N -1.910 118.661 120.570 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 0.065 0.000 1.269 289 I CA 0.029 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 2.536 123.060 120.500 0.040 0.000 2.152 290 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 290 R C 2.085 178.486 176.300 0.168 0.000 1.117 290 R CA 1.350 57.472 56.100 0.037 0.000 0.981 290 R CB -0.449 29.892 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 -0.123 4.197 4.320 -0.000 0.000 0.203 291 K C 0.913 177.618 176.600 0.176 0.000 1.050 291 K CA 1.372 57.783 56.287 0.206 0.000 0.945 291 K CB -0.071 32.505 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 292 D C 2.089 178.435 176.300 0.078 0.000 0.985 292 D CA 0.811 54.874 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 0.375 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.218 40.763 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.198 175.900 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 37.958 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.453 4.320 -0.000 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.138 52.245 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.270 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.475 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.389 38.892 38.487 0.025 0.000 1.286 296 N HN 0.304 nan 8.380 nan 0.000 0.506 297 N N 0.586 119.313 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 -0.000 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.121 52.954 53.050 0.041 0.000 0.937 297 N CB 0.948 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.945 123.872 119.914 0.022 0.000 2.481 298 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.419 33.248 31.823 0.010 0.000 0.986 298 V HN 0.647 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 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.838 34.450 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 1.015 5.485 4.470 -0.000 0.000 0.272 300 S C -0.522 174.072 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.875 65.083 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.407 4.366 3.960 -0.000 0.000 0.686 301 G HA3 0.407 4.366 3.960 -0.000 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.308 108.431 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 302 G HA3 -0.062 3.898 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 2.357 47.365 45.100 -0.154 0.000 0.763 302 G HN 1.322 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.000 0.000 0.260 303 T C 2.376 176.921 174.700 -0.258 0.000 1.139 303 T CA 1.551 63.506 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.041 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.819 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 304 T C 1.615 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.918 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.154 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.000 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.710 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 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 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.090 120.508 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 -0.000 0.000 0.249 309 I C 2.710 178.901 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.307 123.160 122.820 0.055 0.000 1.872 310 A HA -0.185 4.135 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 1.855 53.915 52.037 0.039 0.000 0.614 310 A CB -0.740 18.269 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.522 119.859 120.400 -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 0.879 54.839 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 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.281 56.634 55.300 0.089 0.000 1.114 313 M CB -0.680 32.027 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.377 120.187 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.918 177.913 176.000 -0.009 0.000 0.986 314 Q CA 1.397 57.207 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.429 120.796 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 315 K C 1.803 178.350 176.600 -0.089 0.000 1.048 315 K CA 0.362 56.603 56.287 -0.078 0.000 0.966 315 K CB 0.180 32.612 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -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 0.967 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 -1.166 119.461 120.570 0.096 0.000 3.030 317 I HA -0.038 4.131 4.170 -0.000 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.939 62.338 61.300 0.164 0.000 1.479 317 I CB -0.525 37.645 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 318 T C 1.929 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.466 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 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.801 4.320 -0.000 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.307 52.316 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.252 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 0.886 123.738 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 -0.000 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.014 0.000 0.803 321 A CB -0.328 18.461 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.629 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.715 32.411 31.700 -0.007 0.000 0.799 323 S N 1.419 117.089 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.325 4.470 -0.000 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.767 59.935 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.990 113.537 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.177 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.339 325 M C -0.340 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.068 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.602 325 M HN -0.049 nan 8.290 nan 0.000 0.457 326 K N 3.179 123.548 120.400 -0.051 0.000 2.211 326 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 326 K C -1.455 175.154 176.600 0.015 0.000 1.024 326 K CA -0.559 55.720 56.287 -0.013 0.000 0.887 326 K CB 0.675 33.186 32.500 0.018 0.000 1.084 326 K HN 0.581 nan 8.250 nan 0.000 0.463 327 I N 3.752 124.329 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.521 175.641 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.459 39.480 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.414 126.873 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.056 126.658 120.570 0.054 0.000 2.287 329 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 329 I C -0.050 176.086 176.117 0.033 0.000 1.069 329 I CA -0.742 60.589 61.300 0.051 0.000 1.237 329 I CB -0.018 38.015 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.288 125.875 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 330 I C 0.651 176.776 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.333 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.556 122.820 0.006 0.000 2.702 331 A HA 0.748 5.067 4.320 -0.000 0.000 0.305 331 A C -2.551 175.026 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.181 18.820 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 0.842 32.535 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.677 120.860 120.200 -0.028 0.000 2.512 334 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 334 E C 1.901 178.454 176.600 -0.078 0.000 1.083 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.873 334 E CB -1.137 28.593 29.700 0.051 0.000 0.897 334 E HN 0.410 nan 8.360 nan 0.000 0.514 335 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 1.549 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.637 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 336 K C 0.188 176.563 176.600 -0.375 0.000 1.046 336 K CA 1.185 57.255 56.287 -0.360 0.000 0.945 336 K CB -0.006 32.178 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.901 4.550 -0.000 0.000 0.260 337 Y C 1.503 177.484 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.919 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.031 115.825 115.700 0.157 0.000 2.359 338 S HA -0.192 4.277 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 1.919 60.189 58.200 0.116 0.000 1.042 338 S CB -0.441 62.792 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.043 119.950 119.914 0.132 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 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.415 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.545 58.912 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.215 120.931 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.444 62.827 61.300 0.139 0.000 1.404 341 I CB -1.175 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.249 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 342 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.106 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.044 115.412 115.700 -0.553 0.000 2.368 344 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 344 S C 2.365 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.001 58.923 58.200 -0.464 0.000 0.999 344 S CB -0.245 62.654 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.822 121.300 120.570 -0.153 0.000 2.090 345 I HA -0.158 4.012 4.170 -0.000 0.000 0.236 345 I C 2.320 178.400 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.366 61.300 -0.066 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.108 122.292 121.223 -0.067 0.000 2.013 346 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.629 0.000 1.073 346 L CA 2.371 57.031 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.467 120.979 122.820 -0.624 0.000 2.067 347 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 347 A C 2.324 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.090 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.850 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.086 124.322 121.223 0.022 0.000 2.514 349 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 349 L C 1.345 178.276 176.870 0.103 0.000 1.223 349 L CA 0.454 55.326 54.840 0.053 0.000 0.864 349 L CB 0.344 42.425 42.059 0.037 0.000 1.118 349 L HN 0.355 nan 8.230 nan 0.000 0.494 350 S N 1.598 117.345 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.421 176.063 174.600 0.069 0.000 1.030 350 S CA 1.887 60.129 58.200 0.070 0.000 1.002 350 S CB -0.278 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.766 113.826 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.305 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.813 121.683 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.750 4.527 -0.000 0.000 0.297 352 F C 2.402 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.109 57.934 58.000 -0.291 0.000 1.451 352 F CB -0.116 38.646 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.698 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 353 Q C 1.772 177.777 176.000 0.009 0.000 0.987 353 Q CA 1.871 57.769 55.803 0.159 0.000 0.858 353 Q CB -0.252 28.586 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.991 118.742 119.800 -0.112 0.000 2.515 354 Q HA -0.067 4.273 4.340 -0.000 0.000 0.212 354 Q C 1.075 176.940 176.000 -0.224 0.000 0.970 354 Q CA 0.590 56.324 55.803 -0.115 0.000 0.941 354 Q CB -0.173 28.516 28.738 -0.082 0.000 0.998 354 Q HN 0.354 nan 8.270 nan 0.000 0.518 355 M N -1.312 117.966 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.676 4.480 -0.000 0.000 0.247 355 M C -0.437 175.572 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.176 32.281 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.960 122.968 121.300 -0.487 0.000 2.443 356 W HA 0.010 4.670 4.660 -0.000 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 57.345 -0.155 0.000 1.305 356 W CB 0.073 29.480 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.676 125.521 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.373 0.000 1.372 357 I CB -0.740 37.500 38.000 0.399 0.000 1.408 357 I HN 0.326 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.363 70.257 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 359 K C 2.039 178.526 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 360 Q C 1.949 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.972 57.735 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.801 120.200 -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 1.857 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.676 121.821 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.793 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 363 D C 1.736 177.898 176.300 -0.231 0.000 0.983 363 D CA 1.682 55.516 54.000 -0.276 0.000 0.878 363 D CB -0.083 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.524 119.571 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 364 E C 1.620 178.148 176.600 -0.120 0.000 0.973 364 E CA 0.366 56.692 56.400 -0.123 0.000 0.851 364 E CB 0.402 30.055 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 -0.000 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G C -1.609 173.330 174.900 0.065 0.000 1.412 366 G CA -0.268 44.699 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.002 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.643 115.166 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 368 S C 1.739 176.445 174.600 0.175 0.000 1.037 368 S CA 1.119 59.422 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.943 121.606 120.570 0.157 0.000 2.113 369 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.614 62.994 61.300 0.133 0.000 1.314 369 I CB -0.598 37.492 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.485 119.534 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.656 64.031 62.300 0.126 0.000 1.109 370 V CB -0.888 31.034 31.823 0.166 0.000 0.724 370 V HN 0.725 nan 8.190 nan 0.000 0.471 371 H N 1.493 120.596 119.070 0.055 0.000 2.457 371 H HA -0.014 4.542 4.556 -0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.538 57.607 56.048 0.035 0.000 1.309 371 H CB -0.167 29.625 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 -0.235 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535