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 1o19_1_1 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.110 4.350 -0.008 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.706 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.152 118.211 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.648 4.640 -0.008 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.118 4.350 -0.008 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.615 114.554 0.056 0.000 2.851 5 T HA -0.034 4.311 4.350 -0.008 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.444 63.581 62.100 0.063 0.000 1.140 5 T CB -0.627 68.243 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.730 4.350 -0.008 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.506 62.734 62.100 0.213 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.893 4.320 -0.008 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.969 4.340 -0.008 0.000 0.272 8 L C -0.659 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.276 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.354 4.120 -0.008 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.409 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.773 119.300 0.089 0.000 2.316 10 C HA 0.652 5.107 4.460 -0.008 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.143 0.000 1.450 10 C CB 0.262 28.037 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.810 125.340 120.400 0.218 0.000 2.412 11 D HA 0.269 4.904 4.640 -0.008 0.000 0.224 11 D C -0.291 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.166 0.000 0.850 11 D CB 0.539 41.491 40.800 0.255 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.896 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.165 4.740 -0.008 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.831 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 4.220 3.960 -0.008 0.000 0.307 13 G HA3 0.265 4.220 3.960 -0.008 0.000 0.307 13 G C 0.484 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.819 114.875 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.473 4.470 -0.008 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.430 59.629 58.200 -0.003 0.000 0.965 14 S CB 0.056 63.237 63.200 -0.031 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.072 108.898 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.318 3.960 -0.008 0.000 0.201 15 G HA3 0.363 4.318 3.960 -0.008 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.212 122.411 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.974 4.340 -0.008 0.000 0.269 16 L C -0.354 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.842 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.173 121.826 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.617 4.120 -0.008 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.797 33.046 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.946 123.246 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.194 4.320 -0.008 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.275 4.320 -0.008 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 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 0.022 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 0.026 0.000 2.352 20 G HA2 0.503 4.458 3.960 -0.008 0.000 0.283 20 G HA3 0.503 4.458 3.960 -0.008 0.000 0.283 20 G C -1.665 173.146 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.368 121.518 119.950 0.334 0.000 2.443 21 F HA 0.700 5.222 4.527 -0.008 0.000 0.335 21 F C 1.013 176.929 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.066 41.145 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.976 124.920 122.820 0.208 0.000 2.520 22 A HA 0.464 4.779 4.320 -0.008 0.000 0.245 22 A C 1.118 178.786 177.584 0.139 0.000 1.072 22 A CA 0.931 53.001 52.037 0.055 0.000 0.761 22 A CB -0.671 18.359 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.203 111.060 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.785 3.960 -0.008 0.000 0.202 23 G HA3 -0.169 3.785 3.960 -0.008 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.885 4.640 -0.008 0.000 0.236 24 D C 0.596 177.077 176.300 0.302 0.000 1.221 24 D CA 0.159 54.323 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.734 120.400 0.214 0.000 2.333 25 D HA 0.175 4.810 4.640 -0.008 0.000 0.208 25 D C 0.180 176.618 176.300 0.231 0.000 0.984 25 D CA 0.490 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.923 122.820 0.122 0.000 2.606 26 A HA 0.504 4.819 4.320 -0.008 0.000 0.293 26 A C -2.713 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.170 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.597 0.000 0.810 28 R N 3.291 123.522 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.448 4.340 -0.008 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.085 57.082 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.950 4.320 -0.008 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.911 20.963 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.729 122.709 119.914 0.110 0.000 2.623 30 V HA 0.817 4.932 4.120 -0.008 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.062 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.518 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.347 4.527 -0.009 0.000 0.309 31 F C -3.136 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.420 55.570 58.000 -0.017 0.000 0.957 31 F CB 1.337 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 -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.407 33.097 31.700 -0.017 0.000 0.876 33 S N 2.341 117.933 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.727 4.470 -0.008 0.000 0.195 33 S C 0.331 174.723 174.600 -0.346 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 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 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.836 4.170 -0.008 0.000 0.310 34 I C -0.479 175.505 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.441 39.177 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.364 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.741 4.120 -0.008 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.743 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 4.660 3.960 -0.008 0.000 0.326 36 G HA3 0.705 4.660 3.960 -0.008 0.000 0.326 36 G C -0.827 174.110 174.900 0.062 0.000 1.127 36 G CA -0.680 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.772 4.340 -0.008 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.335 53.786 56.100 0.035 0.000 0.867 37 R CB 1.890 32.191 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.239 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.122 63.252 63.100 0.051 0.000 0.763 38 P CB 0.776 32.539 31.700 0.105 0.000 0.790 39 R N 2.025 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.266 4.340 -0.008 0.000 0.224 39 R C 0.240 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.712 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 4.788 4.556 -0.009 0.000 0.371 40 H C -0.647 174.693 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.922 4.340 -0.008 0.000 0.252 41 Q C 0.274 176.321 176.000 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 -0.266 108.572 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.356 3.960 -0.008 0.000 0.293 42 G HA3 0.401 4.356 3.960 -0.008 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.788 117.154 119.914 0.047 0.000 3.130 43 V HA 0.901 5.016 4.120 -0.008 0.000 0.310 43 V C 0.017 176.140 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 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 1.476 121.112 119.600 0.061 0.000 2.291 44 M HA 0.459 4.934 4.480 -0.008 0.000 0.324 44 M C -0.039 176.283 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.509 122.438 119.914 0.025 0.000 2.434 45 V HA 0.258 4.372 4.120 -0.008 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.346 31.485 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.472 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.235 46 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.235 46 G C -0.120 174.792 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.996 120.612 119.600 0.027 0.000 2.494 47 M HA 0.682 5.157 4.480 -0.008 0.000 0.300 47 M C 1.098 177.411 176.300 0.021 0.000 1.189 47 M CA 0.494 55.810 55.300 0.028 0.000 0.982 47 M CB 1.426 34.053 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.101 108.705 108.800 0.011 0.000 2.522 48 G HA2 0.321 4.276 3.960 -0.008 0.000 0.304 48 G HA3 0.321 4.276 3.960 -0.008 0.000 0.304 48 G C -0.815 174.087 174.900 0.003 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.007 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.407 4.340 -0.008 0.000 0.290 49 Q C -0.228 175.750 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.607 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.701 123.069 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.404 4.320 -0.008 0.000 0.255 50 K C 0.432 176.957 176.600 -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 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.410 120.727 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.590 4.640 -0.008 0.000 0.207 51 D C 0.272 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 4.999 4.470 -0.008 0.000 0.269 52 S C -2.244 172.198 174.600 -0.263 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.490 120.747 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.270 4.550 -0.007 0.000 0.347 53 Y C -0.550 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.870 121.749 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.911 4.120 -0.008 0.000 0.310 54 V C 0.317 176.244 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.379 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.671 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.274 55 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.980 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.745 4.640 -0.008 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 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 0.159 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.206 4.350 -0.008 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.040 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 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.145 4.320 -0.008 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.017 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.219 4.340 -0.008 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.340 115.314 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.341 4.470 -0.008 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 -0.205 62.954 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.249 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.547 4.320 -0.008 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.919 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 0.539 nan 8.250 nan 0.000 0.480 62 R N -0.332 120.108 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.266 4.340 -0.008 0.000 0.232 62 R C 1.802 178.079 176.300 -0.039 0.000 1.117 62 R CA 1.493 57.553 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.132 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 3.779 3.960 -0.008 0.000 0.219 63 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.219 63 G C 1.472 176.378 174.900 0.010 0.000 1.127 63 G CA 0.930 46.025 45.100 -0.008 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.180 118.389 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.656 4.170 -0.008 0.000 0.337 64 I C -0.151 175.983 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.179 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 0.586 121.804 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.978 4.340 -0.008 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.162 114.383 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.904 4.350 -0.008 0.000 0.290 66 T C -0.227 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.682 69.539 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.456 121.223 -0.013 0.000 2.349 67 L HA 0.480 4.815 4.340 -0.008 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.845 42.885 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.974 123.333 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.696 4.320 -0.008 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.718 4.550 -0.009 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.927 39.316 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.435 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 0.199 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.330 4.170 -0.008 0.000 0.280 71 I C 0.254 176.306 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.251 39.173 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.027 126.153 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.529 4.350 -0.008 0.000 0.281 72 E C -0.399 176.134 176.600 -0.111 0.000 0.986 72 E CA -0.399 55.889 56.400 -0.187 0.000 0.796 72 E CB 0.529 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.332 4.556 -0.009 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.099 57.125 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 -1.157 107.687 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.251 74 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.251 74 G C 0.275 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.421 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.216 120.570 0.032 0.000 2.385 75 I HA 0.440 4.605 4.170 -0.008 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.704 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.636 126.084 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.189 4.170 -0.008 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.409 61.415 61.300 -0.491 0.000 1.372 76 I CB 0.526 37.943 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.561 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.384 4.350 -0.008 0.000 0.250 77 T C 0.601 175.147 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.064 68.729 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.964 4.740 -0.008 0.000 0.267 78 N C -0.596 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.743 39.163 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.689 4.660 -0.008 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.231 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.115 120.400 0.157 0.000 2.091 80 D HA -0.181 4.454 4.640 -0.008 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.533 55.594 54.000 0.102 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 -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.530 4.640 -0.008 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.933 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.428 4.480 -0.008 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.321 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.259 4.086 4.350 -0.008 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.355 58.013 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.197 120.697 120.400 0.165 0.000 2.026 84 K HA -0.120 4.195 4.320 -0.008 0.000 0.208 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.610 57.982 56.287 0.142 0.000 0.929 84 K CB -0.126 32.389 32.500 0.024 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.439 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.879 4.170 -0.008 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.951 62.256 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.155 121.300 0.017 0.000 2.355 86 W HA -0.204 4.452 4.660 -0.008 0.000 0.309 86 W C 2.680 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.624 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.400 117.873 119.070 0.338 0.000 2.319 87 H HA -0.265 4.286 4.556 -0.008 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.432 4.556 -0.008 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.348 58.524 56.048 0.214 0.000 1.311 88 H CB -0.294 29.545 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.080 114.651 114.554 0.027 0.000 2.737 89 T HA -0.123 4.222 4.350 -0.008 0.000 0.265 89 T C 1.658 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.481 63.544 62.100 -0.061 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 0.471 120.308 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.608 4.527 -0.008 0.000 0.295 90 F C 2.246 177.839 175.800 -0.345 0.000 1.120 90 F CA 0.400 58.163 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.300 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.102 120.225 120.300 0.045 0.000 2.337 91 Y HA -0.048 4.496 4.550 -0.009 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.258 59.349 58.100 -0.015 0.000 1.201 91 Y CB -0.869 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 -1.273 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.685 4.740 -0.008 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.255 121.240 120.200 -0.358 0.000 2.015 93 E HA -0.011 4.333 4.350 -0.008 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.928 57.171 56.400 -0.262 0.000 0.802 93 E CB -0.080 29.434 29.700 -0.310 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.525 4.340 -0.008 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.081 120.436 120.500 0.030 0.000 3.758 95 R HA -0.152 4.183 4.340 -0.008 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.301 28.033 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.980 116.940 119.914 0.011 0.000 2.973 96 V HA 0.843 4.958 4.120 -0.008 0.000 0.314 96 V C 0.655 176.694 176.094 -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 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.287 126.103 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.005 4.320 -0.008 0.000 0.298 97 A C -1.084 176.411 177.584 -0.150 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.651 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.040 63.785 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.226 0.000 0.787 99 E N 1.069 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.203 4.350 -0.008 0.000 0.201 99 E C 1.070 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.719 120.875 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.408 4.350 -0.008 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 -0.176 0.000 1.119 100 E CB -0.123 29.467 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.958 4.556 -0.008 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.099 62.706 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.106 0.000 0.881 103 T N 3.562 118.057 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.759 4.350 -0.008 0.000 0.297 103 T C -0.386 174.492 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.222 69.044 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.628 4.963 4.340 -0.008 0.000 0.289 104 L C -1.041 175.887 176.870 0.097 0.000 1.044 104 L CA -0.539 54.457 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.546 124.818 121.223 0.082 0.000 2.331 105 L HA 0.688 5.023 4.340 -0.008 0.000 0.268 105 L C 0.121 177.015 176.870 0.040 0.000 1.015 105 L CA -0.712 54.152 54.840 0.039 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.443 114.554 0.059 0.000 2.908 106 T HA 0.647 4.992 4.350 -0.008 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.312 62.100 0.041 0.000 1.010 106 T CB 2.195 71.087 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.072 121.292 120.200 0.033 0.000 2.393 107 E HA 0.733 5.078 4.350 -0.008 0.000 0.265 107 E C -0.608 175.997 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.407 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.994 123.819 122.820 0.009 0.000 2.287 108 A HA 0.383 4.698 4.320 -0.008 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.357 50.655 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.863 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 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.616 64.552 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.627 0.000 0.794 110 L N -2.397 118.801 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.609 4.340 -0.008 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.008 0.000 0.992 110 L CB -0.408 41.667 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.288 121.013 118.700 0.043 0.000 2.440 111 N HA 0.086 4.821 4.740 -0.008 0.000 0.265 111 N C -2.309 173.256 175.510 0.093 0.000 1.239 111 N CA -1.023 52.073 53.050 0.076 0.000 0.909 111 N CB 0.595 39.130 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.008 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 63.248 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 -0.278 4.037 4.320 -0.008 0.000 0.209 113 K C 1.804 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.071 58.264 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.152 4.320 -0.008 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.596 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.456 118.291 118.700 0.078 0.000 2.171 115 N HA -0.091 4.644 4.740 -0.008 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.520 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.280 4.340 -0.008 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.047 0.000 2.110 117 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.056 57.476 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 1.600 121.926 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.219 4.320 -0.008 0.000 0.205 118 K C 2.171 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.370 57.470 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.780 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 0.069 0.000 2.460 119 M HA -0.037 4.437 4.480 -0.008 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.660 57.121 55.300 0.268 0.000 1.096 119 M CB -0.473 32.409 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.671 115.216 114.554 -0.015 0.000 2.894 120 T HA -0.098 4.247 4.350 -0.008 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.302 63.334 62.100 -0.113 0.000 1.141 120 T CB -0.217 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.973 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.216 4.340 -0.008 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.643 57.475 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.652 120.570 0.059 0.000 2.500 122 I HA -0.237 3.928 4.170 -0.008 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.400 61.778 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.320 4.480 -0.008 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.430 4.527 -0.008 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.278 4.350 -0.008 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.460 112.088 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.434 4.350 -0.008 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.848 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.921 4.527 -0.009 0.000 0.295 127 F C 1.085 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.382 58.000 0.046 0.000 1.361 127 F CB -0.453 38.546 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.847 119.646 118.700 0.166 0.000 2.738 128 N HA -0.180 4.555 4.740 -0.008 0.000 0.249 128 N C -0.636 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.038 117.895 119.914 0.031 0.000 2.881 129 V HA 0.420 4.535 4.120 -0.008 0.000 0.303 129 V C -0.483 175.650 176.094 0.065 0.000 1.070 129 V CA -0.607 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.034 nan 4.420 nan 0.000 0.215 130 P C 0.394 177.789 177.300 0.159 0.000 1.153 130 P CA 2.131 65.252 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.405 121.465 122.820 0.084 0.000 2.612 131 A HA 0.738 5.053 4.320 -0.008 0.000 0.293 131 A C -0.733 176.889 177.584 0.064 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.456 119.319 119.600 0.292 0.000 3.079 132 M HA 0.931 5.406 4.480 -0.008 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.193 4.550 -0.008 0.000 0.322 133 Y C -2.363 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.094 57.095 58.100 0.149 0.000 1.116 133 Y CB 1.678 40.181 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.707 125.379 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.934 4.120 -0.008 0.000 0.285 134 V C 0.033 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.526 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.146 4.320 -0.008 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 1.218 121.761 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.226 4.170 -0.008 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.197 123.972 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.116 4.340 -0.008 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.998 57.789 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 4.119 4.320 -0.008 0.000 0.221 138 A C 2.331 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.659 53.676 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.890 4.120 -0.008 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.871 64.167 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.081 4.254 4.340 -0.008 0.000 0.208 140 L C 2.595 179.517 176.870 0.088 0.000 1.095 140 L CA 1.100 55.985 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.200 115.933 115.700 0.054 0.000 2.368 141 S HA -0.162 4.303 4.470 -0.008 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.183 59.409 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 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.541 121.793 121.223 0.049 0.000 2.012 142 L HA -0.107 4.228 4.340 -0.008 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.786 56.654 54.840 0.045 0.000 0.748 142 L CB -0.748 41.338 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.304 120.300 -0.034 0.000 2.242 143 Y HA -0.144 4.400 4.550 -0.009 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.277 59.353 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.206 4.320 -0.008 0.000 0.219 144 A C 2.121 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.467 53.376 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.817 113.814 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.888 4.470 -0.008 0.000 0.236 145 S C 1.333 175.876 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.546 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 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.229 146 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.176 45.180 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.002 4.340 -0.008 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.827 110.737 114.554 0.018 0.000 2.975 148 T HA 0.166 4.511 4.350 -0.008 0.000 0.261 148 T C 0.020 174.680 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.021 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.095 4.350 -0.008 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.199 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.442 3.960 -0.008 0.000 0.294 150 G HA3 0.487 4.442 3.960 -0.008 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.335 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.434 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.818 4.170 -0.008 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.387 4.120 -0.008 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.920 4.340 -0.008 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.914 42.997 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 0.503 5.138 4.640 -0.008 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.147 4.470 -0.008 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.219 3.960 -0.008 0.000 0.194 156 G HA3 0.264 4.219 3.960 -0.008 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.796 4.640 -0.008 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.502 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.226 3.960 -0.008 0.000 0.206 158 G HA3 0.271 4.226 3.960 -0.008 0.000 0.206 158 G C 0.085 175.106 174.900 0.200 0.000 1.115 158 G CA 0.387 45.510 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 0.105 0.000 2.914 159 V HA 0.788 4.903 4.120 -0.008 0.000 0.314 159 V C -0.599 175.465 176.094 -0.050 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.497 115.952 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.101 4.350 -0.008 0.000 0.285 160 T C -1.040 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.185 69.989 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.665 119.714 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.064 4.556 -0.008 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.495 31.237 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.594 119.366 118.700 0.120 0.000 2.448 162 N HA 0.443 5.178 4.740 -0.008 0.000 0.279 162 N C -1.687 173.822 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.341 40.829 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.574 4.120 -0.008 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.467 33.223 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.120 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.892 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.534 4.170 -0.008 0.000 0.291 165 I C -0.814 175.340 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.608 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.834 4.550 -0.009 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 0.000 0.962 166 Y CA -0.601 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.210 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.059 4.350 -0.008 0.000 0.244 167 E C 1.127 177.715 176.600 -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 28.178 29.700 -0.225 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.584 3.960 -0.008 0.000 0.226 168 G HA3 -0.371 3.584 3.960 -0.008 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.772 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.222 4.550 -0.008 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.455 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 7.035 129.617 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.598 4.320 -0.008 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.352 51.434 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.907 nan 8.150 nan 0.000 0.498 171 L N 5.904 126.819 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.555 4.340 -0.008 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.537 52.977 54.840 -0.542 0.000 0.909 171 L CB 0.914 42.769 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.723 117.334 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.017 4.556 -0.008 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.866 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.589 4.320 -0.008 0.000 0.237 174 A C 0.872 178.370 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.340 122.821 120.570 -0.148 0.000 2.683 175 I HA 0.063 4.228 4.170 -0.008 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.775 62.031 61.300 -0.072 0.000 1.429 175 I CB 0.552 38.508 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.625 119.600 0.024 0.000 2.464 176 M HA 0.475 4.949 4.480 -0.008 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 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 2.372 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.065 4.340 -0.008 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.672 31.810 30.300 -0.270 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.249 125.307 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.721 4.340 -0.008 0.000 0.273 178 L C -1.196 175.528 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.746 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.841 126.077 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.928 4.640 -0.008 0.000 0.231 179 D C -0.688 175.509 176.300 -0.170 0.000 1.105 179 D CA 0.481 54.277 54.000 -0.339 0.000 1.024 179 D CB -0.399 40.062 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.866 5.201 4.340 -0.008 0.000 0.267 180 L C -0.938 175.898 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.575 43.575 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.143 4.320 -0.008 0.000 0.282 181 A C 0.979 178.577 177.584 0.024 0.000 1.218 181 A CA -0.127 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.220 182 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.419 120.923 120.500 0.007 0.000 2.062 183 R HA -0.062 4.273 4.340 -0.008 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.452 120.854 120.400 0.003 0.000 2.123 184 D HA -0.188 4.447 4.640 -0.008 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.074 55.083 54.000 0.016 0.000 0.833 184 D CB -0.093 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.085 4.250 4.340 -0.008 0.000 0.212 185 L C 2.266 179.203 176.870 0.113 0.000 1.105 185 L CA 1.540 56.443 54.840 0.106 0.000 0.775 185 L CB -0.768 41.366 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.413 113.178 114.554 0.062 0.000 2.942 186 T HA -0.097 4.248 4.350 -0.008 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.180 63.286 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 -0.022 120.390 120.400 0.020 0.000 2.234 187 D HA 0.019 4.654 4.640 -0.008 0.000 0.205 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.432 54.440 54.000 0.013 0.000 0.855 187 D CB -0.170 40.641 40.800 0.019 0.000 0.951 187 D HN 0.411 nan 8.370 nan 0.000 0.500 188 Y N 1.001 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.514 4.550 -0.007 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.660 58.751 58.100 -0.015 0.000 1.178 188 Y CB -0.322 38.141 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.151 4.340 -0.008 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.227 56.918 54.840 -0.248 0.000 0.747 189 L CB -1.077 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 0.329 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.175 4.480 -0.008 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.221 4.320 -0.008 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.841 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.324 119.057 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.110 4.170 -0.008 0.000 0.266 192 I C 1.657 177.712 176.117 -0.103 0.000 1.257 192 I CA 0.822 61.961 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.360 4.340 -0.008 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.027 57.000 54.840 0.221 0.000 0.830 193 L CB -0.519 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.645 111.107 114.554 0.330 0.000 2.904 194 T HA -0.187 4.158 4.350 -0.008 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.274 63.514 62.100 0.233 0.000 1.137 194 T CB -0.381 68.594 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 0.015 0.000 2.204 195 E HA -0.107 4.238 4.350 -0.008 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.208 nan 8.360 nan 0.000 0.477 196 R N 0.229 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.294 4.340 -0.008 0.000 0.199 196 R C 0.211 176.279 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.032 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 3.727 3.960 -0.008 0.000 0.234 197 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.234 197 G C -0.962 173.612 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.380 4.550 -0.011 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.258 0.000 1.079 198 Y CB 1.958 40.206 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.053 4.470 -0.008 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.036 63.060 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.421 124.382 119.950 0.019 0.000 2.307 200 F HA 0.303 4.828 4.527 -0.003 0.000 0.369 200 F C 1.169 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.654 39.642 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.205 4.120 -0.008 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.260 112.319 114.554 0.041 0.000 2.788 202 T HA 0.158 4.503 4.350 -0.008 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.019 69.902 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.427 114.554 0.036 0.000 2.962 203 T HA 0.044 4.389 4.350 -0.008 0.000 0.270 203 T C 1.938 176.660 174.700 0.038 0.000 1.088 203 T CA 1.031 63.151 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.456 123.301 122.820 0.040 0.000 2.206 204 A HA 0.090 4.405 4.320 -0.008 0.000 0.211 204 A C 2.114 179.742 177.584 0.073 0.000 1.158 204 A CA 0.640 52.705 52.037 0.046 0.000 0.761 204 A CB -0.092 18.932 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.135 120.125 120.200 0.099 0.000 2.110 205 E HA -0.053 4.291 4.350 -0.008 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.103 4.340 -0.008 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 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 4.167 4.350 -0.008 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 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 4.032 4.170 -0.008 0.000 0.268 208 I C 1.998 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.847 4.120 -0.008 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.364 120.037 120.500 -0.164 0.000 2.092 210 R HA -0.168 4.167 4.340 -0.008 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.833 57.881 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.144 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.560 4.640 -0.008 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.053 0.000 0.865 211 D CB 0.182 40.990 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.951 4.170 -0.008 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.071 0.000 2.034 213 K HA -0.286 4.029 4.320 -0.008 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.180 58.503 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.155 120.406 120.200 0.085 0.000 2.031 214 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 214 E C 2.202 178.871 176.600 0.115 0.000 0.994 214 E CA 1.515 57.963 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.824 120.400 0.112 0.000 2.025 215 K HA -0.048 4.267 4.320 -0.008 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.028 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.255 121.577 121.223 0.164 0.000 2.513 216 L HA 0.103 4.438 4.340 -0.008 0.000 0.222 216 L C 0.847 177.835 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.270 42.363 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.606 120.073 119.300 0.279 0.000 2.644 217 C HA 0.269 4.724 4.460 -0.008 0.000 0.417 217 C C -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.134 59.106 59.018 0.372 0.000 2.035 217 C CB -0.391 27.509 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.623 121.051 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.130 4.550 -0.008 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.482 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.720 122.770 119.914 0.227 0.000 2.349 219 V HA 0.670 4.785 4.120 -0.008 0.000 0.284 219 V C -0.088 175.829 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.868 32.817 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.383 122.820 -0.809 0.000 2.354 220 A HA 0.806 5.121 4.320 -0.008 0.000 0.269 220 A C -0.141 176.741 177.584 -1.170 0.000 1.109 220 A CA -0.429 51.071 52.037 -0.895 0.000 0.800 220 A CB 0.449 18.960 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.101 120.757 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.984 4.340 -0.008 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.599 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 1.782 122.007 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.377 4.640 -0.008 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 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 0.700 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.557 4.527 -0.008 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.360 59.255 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.640 120.200 0.117 0.000 2.001 224 E HA -0.206 4.139 4.350 -0.008 0.000 0.195 224 E C 0.816 177.451 176.600 0.057 0.000 1.002 224 E CA 1.257 57.706 56.400 0.082 0.000 0.819 224 E CB -0.286 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.815 119.521 118.700 0.011 0.000 2.597 225 N HA -0.011 4.724 4.740 -0.008 0.000 0.269 225 N C 0.077 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.177 53.229 53.050 0.002 0.000 0.947 225 N CB 0.911 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 -0.135 120.046 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.554 4.350 -0.008 0.000 0.208 226 E C 1.687 178.367 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.254 29.647 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.519 120.273 119.600 0.256 0.000 2.099 227 M HA 0.052 4.527 4.480 -0.008 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.677 57.178 55.300 0.336 0.000 1.124 227 M CB -1.252 31.504 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.484 123.372 122.820 0.114 0.000 1.892 228 A HA -0.188 4.127 4.320 -0.008 0.000 0.218 228 A C 2.291 179.917 177.584 0.070 0.000 1.188 228 A CA 2.633 54.714 52.037 0.072 0.000 0.631 228 A CB -1.330 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 0.420 115.018 114.554 0.073 0.000 2.746 229 T HA -0.030 4.315 4.350 -0.008 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.600 63.741 62.100 0.069 0.000 1.142 229 T CB -0.608 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 1.803 124.714 122.820 0.151 0.000 1.917 230 A HA 0.069 4.384 4.320 -0.008 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 0.000 1.182 230 A CA 2.017 54.144 52.037 0.149 0.000 0.633 230 A CB -1.248 17.868 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.645 122.219 122.820 0.073 0.000 1.877 231 A HA -0.056 4.259 4.320 -0.008 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.039 52.037 0.046 0.000 0.620 231 A CB -0.906 18.119 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 0.037 0.000 2.442 232 S HA -0.004 4.461 4.470 -0.008 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.345 4.470 -0.008 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.686 117.409 115.700 0.039 0.000 2.671 234 S HA 0.644 5.109 4.470 -0.008 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.116 64.340 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.653 4.470 -0.008 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.388 57.829 58.200 0.027 0.000 1.197 235 S CB -1.287 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.124 119.123 121.223 0.040 0.000 2.354 236 L HA 0.394 4.728 4.340 -0.008 0.000 0.212 236 L C 0.741 177.627 176.870 0.027 0.000 1.091 236 L CA -0.065 54.804 54.840 0.047 0.000 0.828 236 L CB -0.440 41.674 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.469 120.200 0.027 0.000 2.459 237 E HA 0.028 4.373 4.350 -0.008 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.650 57.061 56.400 0.018 0.000 0.957 237 E CB 0.634 30.350 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 4.514 4.320 -0.008 0.000 0.253 238 K C -1.319 175.312 176.600 0.051 0.000 1.002 238 K CA -0.153 56.145 56.287 0.019 0.000 0.880 238 K CB 1.602 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.981 118.716 115.700 0.058 0.000 2.475 239 S HA 0.365 4.830 4.470 -0.008 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.066 123.359 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.962 4.550 -0.009 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.634 4.350 -0.008 0.000 0.284 241 E C -0.931 175.578 176.600 -0.152 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 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.065 0.000 2.416 242 L HA 0.102 4.437 4.340 -0.008 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 -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.267 64.395 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.222 118.189 120.400 0.018 0.000 2.560 244 D HA 0.102 4.737 4.640 -0.008 0.000 0.277 244 D C 1.643 177.942 176.300 -0.002 0.000 1.194 244 D CA -0.204 53.799 54.000 0.006 0.000 1.092 244 D CB -0.143 40.661 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.215 245 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.191 45.287 45.100 -0.007 0.000 0.783 245 G HN 0.501 nan 8.290 nan 0.000 0.537 246 Q N 1.294 121.097 119.800 0.005 0.000 2.621 246 Q HA -0.101 4.234 4.340 -0.008 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.228 56.036 55.803 0.008 0.000 1.177 246 Q CB -1.063 27.676 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.297 121.222 119.914 0.018 0.000 2.409 247 V HA 0.189 4.304 4.120 -0.008 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.101 31.937 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.657 125.238 120.570 0.020 0.000 2.440 248 I HA 0.506 4.671 4.170 -0.008 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 1.801 39.644 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.009 4.350 -0.008 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.551 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.315 124.935 120.570 0.083 0.000 2.497 250 I HA 0.434 4.599 4.170 -0.008 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.863 39.866 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.904 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.935 3.960 -0.008 0.000 0.217 251 G HA3 -0.020 3.935 3.960 -0.008 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.715 4.740 -0.008 0.000 0.187 252 N C 1.961 177.107 175.510 -0.606 0.000 1.043 252 N CA 1.093 53.965 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.171 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.204 122.182 120.200 -0.371 0.000 2.253 253 E HA -0.335 4.010 4.350 -0.008 0.000 0.202 253 E C 1.621 178.081 176.600 -0.233 0.000 1.014 253 E CA 1.024 57.242 56.400 -0.304 0.000 0.823 253 E CB -0.585 29.006 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.653 121.038 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.108 4.340 -0.008 0.000 0.259 254 R C 2.124 178.480 176.300 0.095 0.000 1.154 254 R CA 2.538 58.603 56.100 -0.058 0.000 0.976 254 R CB -0.363 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.217 117.837 119.950 0.173 0.000 2.724 255 F HA 0.369 4.892 4.527 -0.007 0.000 0.306 255 F C 1.479 177.371 175.800 0.152 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.046 120.502 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.246 4.340 -0.008 0.000 0.223 256 R C 2.166 178.648 176.300 0.304 0.000 1.092 256 R CA 1.212 57.375 56.100 0.105 0.000 0.989 256 R CB -1.071 29.210 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 4.500 4.460 -0.008 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 -0.829 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 -0.081 0.000 1.156 258 P CA 1.143 64.091 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.359 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.203 4.350 -0.008 0.000 0.199 259 E C 1.090 177.263 176.600 -0.712 0.000 1.008 259 E CA 1.114 57.130 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.717 29.700 -1.221 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.219 4.350 -0.008 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.751 62.466 62.100 -0.642 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.486 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.266 4.340 -0.008 0.000 0.213 261 L C 1.958 178.463 176.870 -0.607 0.000 1.100 261 L CA 1.280 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.591 4.527 -0.009 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.784 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.612 4.340 -0.008 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.609 30.093 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 0.761 178.025 177.300 -0.060 0.000 1.160 264 P CA 0.791 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.519 114.185 115.700 0.006 0.000 2.440 265 S HA -0.166 4.299 4.470 -0.008 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.931 59.178 58.200 0.078 0.000 0.972 265 S CB -1.575 61.687 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.351 122.217 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.713 4.527 -0.008 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.211 116.342 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.710 4.170 -0.008 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.222 38.142 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.832 110.636 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.263 268 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.508 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.777 4.480 -0.008 0.000 0.355 269 M C 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.379 4.350 -0.008 0.000 0.194 270 E C 0.662 177.248 176.600 -0.024 0.000 1.041 270 E CA 0.121 56.511 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.831 4.470 -0.008 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.336 64.495 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.385 124.174 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.979 4.320 -0.008 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 -1.358 107.375 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.423 3.960 -0.008 0.000 0.332 273 G HA3 0.468 4.423 3.960 -0.008 0.000 0.332 273 G C 0.660 175.467 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.780 4.170 -0.008 0.000 0.242 274 I C 2.811 178.959 176.117 0.053 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.568 118.623 119.070 0.203 0.000 2.395 275 H HA -0.015 4.536 4.556 -0.009 0.000 0.299 275 H C 1.890 177.316 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.759 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.690 0.000 2.107 276 E HA -0.071 4.273 4.350 -0.008 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.291 57.520 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.250 4.350 -0.008 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 -0.025 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.546 114.554 0.044 0.000 2.665 278 T HA -0.165 4.180 4.350 -0.008 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.548 63.681 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.438 4.550 -0.008 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.546 4.740 -0.008 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.067 53.050 0.003 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.635 116.282 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.424 4.470 -0.008 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.043 4.170 -0.008 0.000 0.242 282 I C 1.836 177.767 176.117 -0.311 0.000 1.091 282 I CA 1.049 62.148 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.447 4.480 -0.008 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.501 4.320 -0.008 0.000 0.195 284 K C -0.076 176.535 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.971 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 -0.023 0.000 2.325 285 C HA 0.189 4.644 4.460 -0.008 0.000 0.370 285 C C 0.407 175.393 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.045 28.760 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.698 4.640 -0.008 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.175 122.733 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.956 4.170 -0.008 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.249 62.549 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.582 4.640 -0.008 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.566 55.571 54.000 0.009 0.000 0.851 288 D CB -0.008 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.916 118.656 120.570 0.002 0.000 3.603 289 I HA 0.084 4.249 4.170 -0.008 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.028 61.361 61.300 0.054 0.000 1.361 289 I CB 0.068 38.075 38.000 0.011 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.535 123.059 120.500 0.040 0.000 2.152 290 R HA -0.096 4.239 4.340 -0.008 0.000 0.232 290 R C 2.084 178.484 176.300 0.168 0.000 1.117 290 R CA 1.347 57.469 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.193 4.320 -0.008 0.000 0.203 291 K C 0.912 177.617 176.600 0.176 0.000 1.050 291 K CA 1.368 57.779 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.561 4.640 -0.008 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.811 54.873 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.374 121.620 121.223 0.039 0.000 2.043 293 L HA -0.205 4.130 4.340 -0.008 0.000 0.212 293 L C 2.323 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.740 119.582 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.467 4.550 -0.009 0.000 0.291 294 Y C 2.275 178.198 175.900 0.038 0.000 1.137 294 Y CA 0.956 59.081 58.100 0.041 0.000 1.202 294 Y CB -0.529 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 0.133 4.448 4.320 -0.008 0.000 0.227 295 A C 0.392 178.022 177.584 0.077 0.000 1.259 295 A CA 0.140 52.246 52.037 0.116 0.000 0.870 295 A CB -0.379 18.674 19.000 0.088 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.528 119.270 118.700 0.069 0.000 2.673 296 N HA 0.068 4.803 4.740 -0.008 0.000 0.265 296 N C -1.474 174.055 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.388 38.891 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.950 4.740 -0.008 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.041 0.000 0.937 297 N CB 0.947 39.475 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.874 119.914 0.022 0.000 2.481 298 V HA 0.354 4.469 4.120 -0.008 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.415 33.244 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.253 119.600 0.018 0.000 2.336 299 M HA 0.577 5.052 4.480 -0.008 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.288 55.597 55.300 0.017 0.000 1.016 299 M CB 1.836 34.449 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.141 117.843 115.700 0.005 0.000 2.579 300 S HA 1.016 5.481 4.470 -0.008 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.185 108.598 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.361 3.960 -0.008 0.000 0.686 301 G HA3 0.406 4.361 3.960 -0.008 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.306 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.892 3.960 -0.008 0.000 0.219 302 G HA3 -0.063 3.892 3.960 -0.008 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.341 4.350 -0.008 0.000 0.260 303 T C 2.375 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.818 113.639 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.563 4.350 -0.008 0.000 0.250 304 T C 1.613 176.245 174.700 -0.112 0.000 1.077 304 T CA -0.139 61.918 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.706 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.693 4.480 -0.008 0.000 0.258 305 M C -0.328 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.093 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.539 4.550 -0.009 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.716 56.397 58.100 0.022 0.000 1.634 306 Y CB -1.356 37.154 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.426 0.000 0.806 308 G N 2.304 111.034 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.248 308 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.291 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 0.271 4.436 4.170 -0.008 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.051 63.445 61.300 0.156 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.186 4.129 4.320 -0.008 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.861 53.921 52.037 0.038 0.000 0.614 310 A CB -0.743 18.266 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.528 119.852 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.490 4.640 -0.008 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.878 54.837 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 0.217 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.289 4.340 -0.008 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.693 56.633 56.100 -0.266 0.000 0.952 312 R CB -0.420 29.640 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.602 120.194 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.338 4.480 -0.008 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.088 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 4.166 4.340 -0.008 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.396 57.206 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.644 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.287 4.320 -0.008 0.000 0.200 315 K C 1.805 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.366 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.251 4.350 -0.008 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.108 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.166 119.462 120.570 0.096 0.000 3.030 317 I HA -0.039 4.126 4.170 -0.008 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.943 62.341 61.300 0.164 0.000 1.479 317 I CB -0.529 37.641 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.932 115.504 114.554 0.030 0.000 2.684 318 T HA -0.113 4.232 4.350 -0.008 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.381 63.469 62.100 -0.019 0.000 1.148 318 T CB -0.798 68.053 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.795 4.320 -0.008 0.000 0.206 319 A C 1.991 179.540 177.584 -0.060 0.000 1.193 319 A CA 0.310 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.684 4.340 -0.008 0.000 0.246 320 L C 1.173 178.019 176.870 -0.039 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.251 42.088 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.891 123.742 122.820 0.052 0.000 2.340 321 A HA 0.512 4.827 4.320 -0.008 0.000 0.268 321 A C -2.323 175.227 177.584 -0.058 0.000 1.100 321 A CA -1.076 50.969 52.037 0.014 0.000 0.803 321 A CB -0.331 18.459 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.712 32.408 31.700 -0.007 0.000 0.799 323 S N 1.423 117.093 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.319 4.470 -0.008 0.000 0.243 323 S C 1.578 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.497 4.350 -0.008 0.000 0.266 324 T C 0.412 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.628 121.173 119.600 -0.091 0.000 2.409 325 M HA 0.449 4.924 4.480 -0.008 0.000 0.329 325 M C -0.342 175.897 176.300 -0.101 0.000 1.180 325 M CA -0.908 54.315 55.300 -0.128 0.000 1.053 325 M CB 1.589 33.998 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.176 123.546 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.806 4.320 -0.008 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.503 4.170 -0.008 0.000 0.299 327 I C -0.518 175.643 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.457 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.408 126.867 120.400 0.097 0.000 2.635 328 K HA 0.392 4.707 4.320 -0.008 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.461 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 6.056 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.414 4.170 -0.008 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.744 60.587 61.300 0.051 0.000 1.237 329 I CB -0.013 38.021 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.293 125.879 120.570 0.028 0.000 2.371 330 I HA 0.443 4.608 4.170 -0.008 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.326 39.333 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.737 130.560 122.820 0.006 0.000 2.702 331 A HA 0.748 5.062 4.320 -0.008 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.182 18.819 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.860 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.120 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 1.479 64.559 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.667 120.850 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.271 4.350 -0.008 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.033 0.000 0.867 334 E CB -1.135 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.333 122.788 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.039 4.340 -0.008 0.000 0.253 335 R C 1.549 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.905 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.605 119.639 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.189 4.320 -0.008 0.000 0.201 336 K C 0.185 176.560 176.600 -0.375 0.000 1.046 336 K CA 1.182 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.897 4.550 -0.009 0.000 0.260 337 Y C 1.498 177.479 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.796 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.922 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.024 115.819 115.700 0.157 0.000 2.359 338 S HA -0.192 4.273 4.470 -0.008 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.184 58.200 0.116 0.000 1.042 338 S CB -0.437 62.796 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.040 119.953 119.914 0.133 0.000 2.250 339 V HA -0.258 3.857 4.120 -0.008 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.231 64.598 62.300 0.113 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 0.078 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.564 4.660 -0.008 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.546 58.914 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 4.004 4.170 -0.008 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 -1.176 36.954 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.219 342 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.107 108.780 108.800 -0.211 0.000 2.408 343 G HA2 -0.103 3.852 3.960 -0.008 0.000 0.215 343 G HA3 -0.103 3.852 3.960 -0.008 0.000 0.215 343 G C 2.016 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.416 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.408 4.470 -0.008 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.010 58.931 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.006 4.170 -0.008 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.109 62.370 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.562 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.114 4.340 -0.008 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.698 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.975 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.248 4.320 -0.008 0.000 0.217 347 A C 2.322 179.868 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.942 52.037 -0.544 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.829 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.677 4.470 -0.008 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.301 57.926 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.084 124.320 121.223 0.022 0.000 2.514 349 L HA 0.108 4.443 4.340 -0.008 0.000 0.280 349 L C 1.343 178.274 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.348 42.429 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.589 117.335 115.700 0.077 0.000 2.383 350 S HA -0.158 4.307 4.470 -0.008 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.882 60.124 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.763 113.828 114.554 0.063 0.000 3.107 351 T HA 0.258 4.603 4.350 -0.008 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.140 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.819 121.689 119.950 -0.133 0.000 2.615 352 F HA 0.221 4.743 4.527 -0.008 0.000 0.297 352 F C 2.404 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.112 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.111 4.340 -0.008 0.000 0.206 353 Q C 1.776 177.782 176.000 0.010 0.000 0.987 353 Q CA 1.873 57.772 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.267 4.340 -0.008 0.000 0.212 354 Q C 1.077 176.943 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 55.803 -0.115 0.000 0.941 354 Q CB -0.176 28.512 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.316 117.963 119.600 -0.535 0.000 2.382 355 M HA 0.196 4.671 4.480 -0.008 0.000 0.247 355 M C -0.436 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.175 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 1.957 122.965 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.666 4.660 -0.009 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 -0.154 0.000 1.305 356 W CB 0.075 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.680 125.525 120.570 0.460 0.000 2.436 357 I HA 0.009 4.174 4.170 -0.008 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.283 61.241 61.300 0.373 0.000 1.372 357 I CB -0.741 37.499 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.310 4.655 4.350 -0.008 0.000 0.283 358 T C 1.194 175.804 174.700 -0.149 0.000 1.001 358 T CA -0.833 61.327 62.100 0.099 0.000 1.041 358 T CB 1.360 70.253 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.818 120.400 -0.239 0.000 2.228 359 K HA -0.209 4.106 4.320 -0.008 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.289 57.351 56.287 -0.376 0.000 0.931 359 K CB -0.554 31.863 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.157 120.895 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.157 4.340 -0.008 0.000 0.202 360 Q C 1.947 177.904 176.000 -0.070 0.000 0.985 360 Q CA 1.972 57.735 55.803 -0.068 0.000 0.839 360 Q CB -0.206 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.111 4.350 -0.008 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.855 58.245 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.337 4.550 -0.008 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.861 59.795 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 0.065 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.452 4.640 -0.008 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.683 55.518 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.492 4.350 -0.008 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.558 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.803 4.320 -0.008 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.536 52.037 -0.076 0.000 0.923 365 A CB 0.299 19.291 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.365 108.304 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.628 366 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.628 366 G C -1.612 173.327 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.058 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.469 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.642 115.166 115.700 0.180 0.000 2.374 368 S HA -0.217 4.248 4.470 -0.008 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.119 59.422 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.009 4.170 -0.008 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.487 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.923 4.120 -0.008 0.000 0.255 370 V C 2.452 178.586 176.094 0.067 0.000 1.088 370 V CA 1.654 64.030 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.599 119.070 0.055 0.000 2.457 371 H HA -0.016 4.535 4.556 -0.008 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.548 57.617 56.048 0.035 0.000 1.309 371 H CB -0.165 29.627 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 372 R CA 0.000 55.960 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535