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 1o1d_1_0 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.113 4.350 -0.003 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.070 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 4.651 4.640 -0.003 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.100 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 4.121 4.350 -0.003 0.000 0.194 4 E C 1.352 177.999 176.600 0.078 0.000 0.994 4 E CA 2.188 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 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.975 112.613 114.554 0.056 0.000 2.851 5 T HA -0.034 4.314 4.350 -0.003 0.000 0.262 5 T C 1.971 176.766 174.700 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 68.242 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.734 4.350 -0.003 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 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.896 4.320 -0.003 0.000 0.262 7 A C 0.061 177.758 177.584 0.188 0.000 1.113 7 A CA -0.393 51.744 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.655 121.223 0.099 0.000 2.344 8 L HA 0.635 4.973 4.340 -0.003 0.000 0.272 8 L C -0.657 176.219 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.700 43.704 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.270 121.176 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.357 4.120 -0.003 0.000 0.295 9 V C -0.815 175.358 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.419 123.772 119.300 0.089 0.000 2.316 10 C HA 0.653 5.111 4.460 -0.003 0.000 0.324 10 C C -0.526 174.552 174.990 0.148 0.000 1.226 10 C CA -0.458 58.646 59.018 0.143 0.000 1.450 10 C CB 0.263 28.038 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.338 120.400 0.217 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.003 0.000 0.224 11 D C -0.293 176.057 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.541 41.494 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.896 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.168 4.740 -0.003 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.049 108.820 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.223 3.960 -0.003 0.000 0.307 13 G HA3 0.265 4.223 3.960 -0.003 0.000 0.307 13 G C 0.484 175.361 174.900 -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 -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.476 4.470 -0.003 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.429 59.627 58.200 -0.003 0.000 0.965 14 S CB 0.057 63.239 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.067 108.893 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.321 3.960 -0.003 0.000 0.201 15 G HA3 0.363 4.321 3.960 -0.003 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.213 122.412 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.977 4.340 -0.003 0.000 0.269 16 L C -0.356 176.389 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.607 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.176 121.828 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.621 4.120 -0.003 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.800 33.048 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.945 123.244 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.197 4.320 -0.003 0.000 0.259 18 K C -0.481 176.036 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 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 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.278 4.320 -0.003 0.000 0.290 19 A C -0.580 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.495 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.462 3.960 -0.003 0.000 0.283 20 G HA3 0.504 4.462 3.960 -0.003 0.000 0.283 20 G C -1.665 173.146 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.520 119.950 0.334 0.000 2.443 21 F HA 0.700 5.225 4.527 -0.003 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.980 124.924 122.820 0.207 0.000 2.520 22 A HA 0.463 4.781 4.320 -0.003 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.673 18.356 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.205 111.062 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.202 23 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.202 23 G C 0.043 175.035 174.900 0.154 0.000 1.186 23 G CA 0.117 45.285 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.417 121.970 120.400 0.254 0.000 2.364 24 D HA 0.249 4.887 4.640 -0.003 0.000 0.236 24 D C 0.597 177.078 176.300 0.302 0.000 1.221 24 D CA 0.164 54.328 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 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.793 119.735 120.400 0.214 0.000 2.333 25 D HA 0.175 4.813 4.640 -0.003 0.000 0.208 25 D C 0.182 176.621 176.300 0.232 0.000 0.984 25 D CA 0.492 54.609 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.028 123.921 122.820 0.122 0.000 2.606 26 A HA 0.505 4.823 4.320 -0.003 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.179 50.746 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 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.169 177.044 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.291 123.522 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.451 4.340 -0.003 0.000 0.223 28 R C 0.393 176.604 176.300 -0.149 0.000 1.088 28 R CA 1.085 57.082 56.100 -0.171 0.000 0.985 28 R CB -0.303 30.002 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.954 4.320 -0.003 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.966 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.729 122.709 119.914 0.110 0.000 2.623 30 V HA 0.816 4.935 4.120 -0.003 0.000 0.304 30 V C -0.967 175.295 176.094 0.281 0.000 1.054 30 V CA -0.482 61.855 62.300 0.061 0.000 0.882 30 V CB 0.860 32.668 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.588 123.521 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.351 4.527 -0.003 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 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 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.411 33.100 31.700 -0.018 0.000 0.876 33 S N 2.338 117.930 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.730 4.470 -0.003 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.839 4.170 -0.003 0.000 0.310 34 I C -0.475 175.509 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.174 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.555 121.359 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.745 4.120 -0.003 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.743 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 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.664 3.960 -0.003 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.003 0.000 0.326 36 G C -0.828 174.109 174.900 0.062 0.000 1.127 36 G CA -0.680 44.428 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.270 122.792 120.500 0.037 0.000 2.435 37 R HA 0.437 4.775 4.340 -0.003 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.255 63.100 0.051 0.000 0.763 38 P CB 0.774 32.536 31.700 0.105 0.000 0.790 39 R N 2.026 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.270 4.340 -0.003 0.000 0.224 39 R C 0.240 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.791 4.556 -0.003 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.925 4.340 -0.003 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.359 3.960 -0.003 0.000 0.293 42 G HA3 0.401 4.359 3.960 -0.003 0.000 0.293 42 G C -1.407 173.526 174.900 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 -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.019 4.120 -0.003 0.000 0.310 43 V C 0.016 176.140 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.477 121.114 119.600 0.061 0.000 2.291 44 M HA 0.458 4.937 4.480 -0.003 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.675 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 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.516 122.445 119.914 0.025 0.000 2.434 45 V HA 0.256 4.374 4.120 -0.003 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.356 31.476 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.467 113.279 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.235 46 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.002 120.619 119.600 0.027 0.000 2.494 47 M HA 0.682 5.160 4.480 -0.003 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.811 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.098 108.708 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.278 3.960 -0.003 0.000 0.304 48 G HA3 0.320 4.278 3.960 -0.003 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.210 120.011 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.410 4.340 -0.003 0.000 0.290 49 Q C -0.225 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.000 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.071 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.408 4.320 -0.003 0.000 0.255 50 K C 0.434 176.960 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.594 4.640 -0.003 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.003 4.470 -0.003 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 1.076 64.214 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 5.272 4.550 -0.003 0.000 0.347 53 Y C -0.551 175.264 175.900 -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 1.877 121.756 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.914 4.120 -0.003 0.000 0.310 54 V C 0.318 176.245 176.094 -0.278 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.222 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.671 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.952 46.079 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.748 4.640 -0.003 0.000 0.201 56 D C 2.197 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.317 55.314 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.524 nan 8.370 nan 0.000 0.476 57 E N 0.158 120.343 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.648 57.025 56.400 -0.039 0.000 0.821 57 E CB 0.009 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.050 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.161 18.798 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.533 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.190 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.346 115.307 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.346 4.470 -0.003 0.000 0.231 60 S C 1.260 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.155 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.547 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.551 4.320 -0.003 0.000 0.210 61 K C 1.686 178.193 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.487 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.490 57.550 56.100 -0.067 0.000 0.981 62 R CB -0.610 29.666 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G C 1.471 176.378 174.900 0.011 0.000 1.127 63 G CA 0.927 46.022 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.183 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.659 4.170 -0.003 0.000 0.337 64 I C -0.150 175.985 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.180 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.805 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.981 4.340 -0.003 0.000 0.261 65 L C -0.281 176.580 176.870 -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 -0.162 114.384 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.908 4.350 -0.003 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.819 4.340 -0.003 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.699 4.320 -0.003 0.000 0.252 68 K C -1.610 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.229 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.721 4.550 -0.003 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.924 39.313 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 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 1.433 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.957 31.700 -0.261 0.000 0.775 71 I N 0.200 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.333 4.170 -0.003 0.000 0.280 71 I C 0.255 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.570 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.250 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 6.025 126.151 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.533 4.350 -0.003 0.000 0.281 72 E C -0.398 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.399 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.335 4.556 -0.003 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.099 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.420 28.317 29.762 -0.043 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.157 107.686 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G C 0.274 175.200 174.900 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 1.623 122.213 120.570 0.032 0.000 2.385 75 I HA 0.441 4.609 4.170 -0.003 0.000 0.294 75 I C 0.981 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.602 59.701 61.300 0.005 0.000 1.265 75 I CB 1.260 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.634 126.081 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.192 4.170 -0.003 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.409 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.525 37.942 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.388 4.350 -0.003 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.505 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 -0.160 118.337 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.967 4.740 -0.003 0.000 0.267 78 N C -0.596 174.734 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.692 4.660 -0.003 0.000 0.264 79 W C 1.976 178.500 176.519 0.009 0.000 1.264 79 W CA 0.108 57.456 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.457 4.640 -0.003 0.000 0.199 80 D C 1.075 177.398 176.300 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 -0.014 120.373 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.483 54.437 54.000 -0.077 0.000 0.864 81 D CB -0.177 40.563 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.470 119.930 119.600 -0.233 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.003 0.000 0.264 82 M C 1.878 177.929 176.300 -0.415 0.000 1.073 82 M CA 1.320 56.319 55.300 -0.501 0.000 1.142 82 M CB -0.147 32.029 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.233 119.970 120.200 0.005 0.000 2.160 83 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 83 E C 1.853 178.692 176.600 0.400 0.000 0.991 83 E CA 1.353 58.011 56.400 0.431 0.000 0.810 83 E CB -0.013 29.923 29.700 0.393 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.698 120.400 0.166 0.000 2.002 84 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 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 0.930 84 K CB -0.125 32.389 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.003 0.000 2.286 85 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.948 62.254 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 0.848 122.158 121.300 0.016 0.000 2.355 86 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 86 W C 2.680 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.627 58.765 57.345 -0.346 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.871 119.070 0.338 0.000 2.319 87 H HA -0.265 4.289 4.556 -0.003 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 56.048 0.526 0.000 1.285 87 H CB -0.447 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.436 4.556 -0.003 0.000 0.299 88 H C 2.049 177.421 175.328 0.073 0.000 1.097 88 H CA 2.342 58.518 56.048 0.213 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.080 114.650 114.554 0.027 0.000 2.737 89 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.062 0.000 1.144 89 T CB -0.465 68.349 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.467 120.304 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.612 4.527 -0.003 0.000 0.295 90 F C 2.246 177.839 175.800 -0.345 0.000 1.120 90 F CA 0.393 58.156 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.099 120.228 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.499 4.550 -0.003 0.000 0.293 91 Y C 1.829 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.262 59.353 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.275 117.416 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.688 4.740 -0.003 0.000 0.195 92 N C 1.515 176.892 175.510 -0.223 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.330 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.336 4.350 -0.003 0.000 0.191 93 E C 1.801 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.083 29.432 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.277 120.907 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.528 4.340 -0.003 0.000 0.223 94 L C 0.559 177.473 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.986 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.186 4.340 -0.003 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.960 4.120 -0.003 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.031 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.215 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.300 126.116 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.008 4.320 -0.003 0.000 0.298 97 A C -1.082 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.604 19.650 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.042 63.786 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 1.066 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.206 4.350 -0.003 0.000 0.201 99 E C 1.072 177.637 176.600 -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 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.411 4.350 -0.003 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.500 120.467 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.962 4.556 -0.003 0.000 0.344 101 H C -2.580 172.599 175.328 -0.248 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.705 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.106 0.000 0.881 103 T N 3.564 118.059 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.762 4.350 -0.003 0.000 0.297 103 T C -0.385 174.492 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.966 4.340 -0.003 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.027 4.340 -0.003 0.000 0.268 105 L C 0.120 177.014 176.870 0.041 0.000 1.015 105 L CA -0.712 54.151 54.840 0.040 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.443 114.554 0.059 0.000 2.908 106 T HA 0.647 4.995 4.350 -0.003 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.300 120.200 0.033 0.000 2.393 107 E HA 0.734 5.082 4.350 -0.003 0.000 0.265 107 E C -0.608 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.993 123.818 122.820 0.009 0.000 2.287 108 A HA 0.383 4.701 4.320 -0.003 0.000 0.273 108 A C -1.757 175.766 177.584 -0.103 0.000 1.091 108 A CA -1.360 50.651 52.037 -0.043 0.000 0.817 108 A CB -0.145 18.866 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.403 118.795 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.612 4.340 -0.003 0.000 0.259 110 L C 0.256 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.669 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.288 121.014 118.700 0.042 0.000 2.440 111 N HA 0.085 4.824 4.740 -0.003 0.000 0.265 111 N C -2.309 173.256 175.510 0.093 0.000 1.239 111 N CA -1.023 52.072 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 -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.069 0.000 1.183 112 P CA 0.099 63.249 63.100 0.085 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.951 123.366 120.400 0.026 0.000 2.144 113 K HA -0.277 4.041 4.320 -0.003 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.071 58.264 56.287 -0.157 0.000 0.927 113 K CB -0.569 31.742 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.556 124.304 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.590 53.575 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.450 118.297 118.700 0.079 0.000 2.171 115 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.520 53.050 0.234 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.475 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.600 121.926 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.222 4.320 -0.003 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.195 31.780 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.293 118.347 119.600 0.068 0.000 2.460 119 M HA -0.037 4.441 4.480 -0.003 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.659 57.120 55.300 0.268 0.000 1.096 119 M CB -0.470 32.412 32.600 0.471 0.000 1.408 119 M HN -0.112 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.251 4.350 -0.003 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.298 63.329 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.757 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.219 4.340 -0.003 0.000 0.206 121 Q C 2.200 178.224 176.000 0.040 0.000 0.989 121 Q CA 1.646 57.477 55.803 0.048 0.000 0.853 121 Q CB -0.437 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 0.044 120.649 120.570 0.058 0.000 2.500 122 I HA -0.236 3.932 4.170 -0.003 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.399 61.777 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.321 0.000 1.093 122 I HN 0.183 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.006 0.000 2.064 123 M HA -0.155 4.324 4.480 -0.003 0.000 0.260 123 M C 2.365 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.595 120.479 119.950 -0.109 0.000 2.163 124 F HA -0.091 4.434 4.527 -0.003 0.000 0.297 124 F C 2.414 178.206 175.800 -0.013 0.000 1.094 124 F CA 1.127 59.049 58.000 -0.129 0.000 1.290 124 F CB -0.705 38.038 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.003 0.000 0.192 125 E C 1.938 178.581 176.600 0.072 0.000 0.986 125 E CA 1.452 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.461 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.437 4.350 -0.003 0.000 0.249 126 T C 1.283 175.849 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.845 121.854 119.950 0.099 0.000 2.717 127 F HA 0.399 4.925 4.527 -0.003 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.381 58.000 0.046 0.000 1.361 127 F CB -0.449 38.549 39.000 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.849 119.649 118.700 0.166 0.000 2.738 128 N HA -0.180 4.559 4.740 -0.003 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 -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.040 117.892 119.914 0.031 0.000 2.881 129 V HA 0.422 4.540 4.120 -0.003 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.125 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.399 121.471 122.820 0.084 0.000 2.612 131 A HA 0.738 5.057 4.320 -0.003 0.000 0.293 131 A C -0.735 176.887 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.456 119.318 119.600 0.291 0.000 3.079 132 M HA 0.931 5.409 4.480 -0.003 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.707 54.781 55.300 0.314 0.000 0.793 132 M CB 1.391 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.185 nan 8.290 nan 0.000 0.451 133 Y N -0.826 119.630 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.197 4.550 -0.003 0.000 0.322 133 Y C -2.363 173.582 175.900 0.074 0.000 1.218 133 Y CA -1.093 57.096 58.100 0.149 0.000 1.116 133 Y CB 1.680 40.184 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.706 125.378 119.914 -0.403 0.000 2.350 134 V HA 0.818 4.937 4.120 -0.003 0.000 0.285 134 V C 0.032 175.914 176.094 -0.352 0.000 1.014 134 V CA -0.209 61.952 62.300 -0.232 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.526 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.150 4.320 -0.003 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.223 121.765 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.229 4.170 -0.003 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.321 39.279 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.199 123.974 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.000 57.792 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 4.122 4.320 -0.003 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.662 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.868 64.163 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.558 121.223 0.034 0.000 2.156 140 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.098 55.983 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 0.203 115.936 115.700 0.054 0.000 2.368 141 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.186 59.412 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.795 121.223 0.049 0.000 2.012 142 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.788 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.403 4.550 -0.003 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 144 A C 2.119 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.373 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.825 113.806 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.892 4.470 -0.003 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.541 62.638 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.173 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.003 0.000 0.266 147 R C 1.115 177.448 176.300 0.056 0.000 1.157 147 R CA 0.597 56.700 56.100 0.006 0.000 1.187 147 R CB 0.350 30.646 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.823 110.742 114.554 0.018 0.000 2.975 148 T HA 0.166 4.514 4.350 -0.003 0.000 0.261 148 T C 0.020 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.098 4.350 -0.003 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 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 1.201 109.996 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.445 3.960 -0.003 0.000 0.294 150 G HA3 0.487 4.445 3.960 -0.003 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.764 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 0.433 120.993 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.822 4.170 -0.003 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.880 127.786 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.390 4.120 -0.003 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 4.909 126.146 121.223 0.023 0.000 2.255 153 L HA 0.585 4.924 4.340 -0.003 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.916 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.142 4.640 -0.003 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.682 5.150 4.470 -0.003 0.000 0.276 155 S C 0.001 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.735 63.931 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.222 3.960 -0.003 0.000 0.194 156 G HA3 0.264 4.222 3.960 -0.003 0.000 0.194 156 G C 0.248 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.397 119.007 120.400 0.007 0.000 2.338 157 D HA 0.161 4.799 4.640 -0.003 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.161 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.504 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.270 4.229 3.960 -0.003 0.000 0.206 158 G HA3 0.270 4.229 3.960 -0.003 0.000 0.206 158 G C 0.086 175.106 174.900 0.201 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 -1.443 118.534 119.914 0.105 0.000 2.914 159 V HA 0.788 4.906 4.120 -0.003 0.000 0.314 159 V C -0.600 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.468 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.495 115.950 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.104 4.350 -0.003 0.000 0.285 160 T C -1.040 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.186 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.667 119.716 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.068 4.556 -0.003 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.590 119.362 118.700 0.120 0.000 2.448 162 N HA 0.444 5.182 4.740 -0.003 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.343 40.831 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.151 123.045 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.577 4.120 -0.003 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.471 33.227 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.893 124.441 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.537 4.170 -0.003 0.000 0.291 165 I C -0.813 175.342 176.117 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 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.837 4.550 -0.003 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.900 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.062 4.350 -0.003 0.000 0.244 167 E C 1.127 177.715 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G C -0.125 174.833 174.900 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 5.226 4.550 -0.003 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.601 4.320 -0.003 0.000 0.242 170 A C -0.534 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.437 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 0.906 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 0.221 4.559 4.340 -0.003 0.000 0.280 171 L C -1.020 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.920 42.775 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.149 177.300 -0.233 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 -1.719 117.339 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.019 4.556 -0.003 0.000 0.269 173 H C 1.196 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.593 4.320 -0.003 0.000 0.237 174 A C 0.870 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.340 122.821 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.232 4.170 -0.003 0.000 0.286 175 I C -0.093 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.624 119.600 0.024 0.000 2.464 176 M HA 0.475 4.953 4.480 -0.003 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.586 54.719 55.300 0.007 0.000 0.913 176 M CB 2.247 34.833 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.370 122.825 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.068 4.340 -0.003 0.000 0.301 177 R C -2.106 174.050 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.673 31.811 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.251 125.309 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.724 4.340 -0.003 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.157 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.841 126.076 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.931 4.640 -0.003 0.000 0.231 179 D C -0.687 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.279 54.000 -0.340 0.000 1.024 179 D CB -0.403 40.058 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.683 119.470 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.203 4.340 -0.003 0.000 0.267 180 L C -0.941 175.896 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.571 43.572 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.147 4.320 -0.003 0.000 0.282 181 A C 0.979 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.512 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.220 182 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.367 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.276 4.340 -0.003 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.445 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.452 4.640 -0.003 0.000 0.196 184 D C 1.733 178.065 176.300 0.052 0.000 0.992 184 D CA 1.068 55.077 54.000 0.016 0.000 0.833 184 D CB -0.090 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.578 121.223 0.060 0.000 2.201 185 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 185 L C 2.265 179.202 176.870 0.113 0.000 1.105 185 L CA 1.539 56.442 54.840 0.106 0.000 0.775 185 L CB -0.767 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 -1.412 113.179 114.554 0.062 0.000 2.942 186 T HA -0.097 4.251 4.350 -0.003 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.180 63.285 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.277 187 D HA 0.019 4.658 4.640 -0.003 0.000 0.208 187 D C 1.438 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.003 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.516 4.550 -0.003 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.386 121.223 -0.150 0.000 2.046 189 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.225 56.915 54.840 -0.249 0.000 0.747 189 L CB -1.076 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.799 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.179 4.480 -0.003 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.225 4.320 -0.003 0.000 0.208 191 K C 1.672 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.279 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.114 4.170 -0.003 0.000 0.266 192 I C 1.656 177.711 176.117 -0.102 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.226 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 0.026 4.364 4.340 -0.003 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.029 57.001 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 -3.652 111.100 114.554 0.330 0.000 2.904 194 T HA -0.186 4.163 4.350 -0.003 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.233 0.000 1.137 194 T CB -0.378 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.242 4.350 -0.003 0.000 0.194 195 E C 2.316 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.250 56.622 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.231 120.685 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.297 4.340 -0.003 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.030 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.442 109.038 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.234 197 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.234 197 G C -0.962 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.385 4.550 -0.003 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.308 56.638 58.100 -0.257 0.000 1.079 198 Y CB 1.957 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 5.056 4.470 -0.003 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.035 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.828 4.527 -0.002 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.655 39.643 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 4.208 4.120 -0.003 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 4.506 4.350 -0.003 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.150 114.426 114.554 0.036 0.000 2.962 203 T HA 0.045 4.393 4.350 -0.003 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.030 63.151 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.459 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.407 4.320 -0.003 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.135 120.124 120.200 0.099 0.000 2.110 205 E HA -0.054 4.295 4.350 -0.003 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.892 57.405 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 2.215 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.003 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.433 58.547 56.100 0.023 0.000 0.937 206 R CB -0.648 29.671 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.470 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 207 E C 1.973 178.547 176.600 -0.043 0.000 0.994 207 E CA 1.563 57.953 56.400 -0.018 0.000 0.801 207 E CB -0.231 29.474 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 -0.132 4.036 4.170 -0.003 0.000 0.268 208 I C 1.996 177.984 176.117 -0.216 0.000 1.267 208 I CA 0.189 61.447 61.300 -0.071 0.000 1.472 208 I CB 0.200 38.212 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.073 120.816 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.022 64.074 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.169 4.340 -0.003 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.837 57.884 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.564 4.640 -0.003 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.490 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.742 121.125 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.954 4.170 -0.003 0.000 0.238 212 I C 2.695 178.743 176.117 -0.115 0.000 1.076 212 I CA 0.747 61.825 61.300 -0.370 0.000 1.353 212 I CB -0.239 37.469 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.195 121.552 120.400 -0.071 0.000 2.034 213 K HA -0.286 4.032 4.320 -0.003 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.183 58.505 56.287 0.059 0.000 0.931 213 K CB -0.122 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.155 120.406 120.200 0.085 0.000 2.031 214 E HA -0.183 4.166 4.350 -0.003 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.516 57.964 56.400 0.080 0.000 0.800 214 E CB 0.020 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.270 4.320 -0.003 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.028 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.441 4.340 -0.003 0.000 0.222 216 L C 0.848 177.837 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.267 42.361 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.609 120.076 119.300 0.279 0.000 2.644 217 C HA 0.269 4.727 4.460 -0.003 0.000 0.417 217 C C -0.008 175.383 174.990 0.670 0.000 1.304 217 C CA -0.134 59.107 59.018 0.372 0.000 2.035 217 C CB -0.394 27.507 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.625 121.053 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.133 4.550 -0.003 0.000 0.347 218 Y C -0.063 175.989 175.900 0.255 0.000 1.000 218 Y CA -1.125 57.113 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 2.722 122.772 119.914 0.227 0.000 2.349 219 V HA 0.669 4.787 4.120 -0.003 0.000 0.284 219 V C -0.087 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.123 4.320 -0.003 0.000 0.269 220 A C -0.139 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.958 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.759 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.783 122.008 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.380 4.640 -0.003 0.000 0.239 222 D C 0.139 176.350 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.455 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 0.698 120.544 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.559 4.527 -0.002 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.364 59.259 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 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.365 120.636 120.200 0.117 0.000 2.001 224 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.250 57.699 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.819 119.526 118.700 0.011 0.000 2.597 225 N HA -0.011 4.727 4.740 -0.003 0.000 0.269 225 N C 0.076 175.571 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.911 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 -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.558 4.350 -0.003 0.000 0.208 226 E C 1.685 178.365 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.270 119.600 0.256 0.000 2.099 227 M HA 0.053 4.531 4.480 -0.003 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.177 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.483 123.372 122.820 0.114 0.000 1.917 228 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.628 54.709 52.037 0.072 0.000 0.633 228 A CB -1.328 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.028 4.320 4.350 -0.003 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.595 63.736 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.714 122.820 0.151 0.000 1.917 230 A HA 0.069 4.388 4.320 -0.003 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.014 54.140 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.223 122.820 0.073 0.000 1.877 231 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.976 54.040 52.037 0.046 0.000 0.620 231 A CB -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.134 115.588 115.700 0.037 0.000 2.442 232 S HA -0.003 4.465 4.470 -0.003 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.310 233 S HA -0.120 4.348 4.470 -0.003 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.412 115.700 0.039 0.000 2.671 234 S HA 0.645 5.113 4.470 -0.003 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.119 64.343 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.491 116.209 115.700 0.030 0.000 3.456 235 S HA 0.188 4.656 4.470 -0.003 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.288 61.925 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.121 119.126 121.223 0.039 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.003 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.062 54.806 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 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.028 4.376 4.350 -0.003 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.637 30.353 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.517 4.320 -0.003 0.000 0.253 238 K C -1.318 175.312 176.600 0.051 0.000 1.002 238 K CA -0.153 56.145 56.287 0.019 0.000 0.880 238 K CB 1.600 34.093 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.364 4.832 4.470 -0.003 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.167 63.401 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.073 123.365 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.965 4.550 -0.003 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.914 39.363 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.638 4.350 -0.003 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 0.000 2.416 242 L HA 0.102 4.440 4.340 -0.003 0.000 0.212 242 L C -1.440 175.476 176.870 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 -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.264 64.391 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.227 118.184 120.400 0.018 0.000 2.560 244 D HA 0.102 4.741 4.640 -0.003 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.207 53.796 54.000 0.006 0.000 1.092 244 D CB -0.140 40.664 40.800 0.008 0.000 1.169 244 D HN -0.035 nan 8.370 nan 0.000 0.607 245 G N -0.883 107.915 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 245 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.191 45.287 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.238 4.340 -0.003 0.000 0.323 246 Q C 0.573 176.581 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.678 28.738 0.002 0.000 1.314 246 Q HN 0.420 nan 8.270 nan 0.000 0.348 247 V N 1.300 121.225 119.914 0.018 0.000 2.409 247 V HA 0.185 4.304 4.120 -0.003 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.290 62.027 62.300 0.027 0.000 1.066 247 V CB 0.088 31.924 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.663 125.245 120.570 0.019 0.000 2.440 248 I HA 0.505 4.673 4.170 -0.003 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.164 121.799 114.554 0.135 0.000 2.823 249 T HA 0.664 5.012 4.350 -0.003 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.550 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 4.322 124.942 120.570 0.084 0.000 2.497 250 I HA 0.434 4.603 4.170 -0.003 0.000 0.284 250 I C 0.843 176.966 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 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 1.317 119.949 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.719 4.740 -0.003 0.000 0.187 252 N C 1.961 177.108 175.510 -0.605 0.000 1.043 252 N CA 1.089 53.962 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.185 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.012 4.350 -0.003 0.000 0.202 253 E C 1.621 178.081 176.600 -0.233 0.000 1.014 253 E CA 1.029 57.247 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.112 4.340 -0.003 0.000 0.259 254 R C 2.127 178.483 176.300 0.095 0.000 1.154 254 R CA 2.536 58.601 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.211 117.842 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.002 0.000 0.306 255 F C 1.478 177.370 175.800 0.152 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.204 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.250 4.340 -0.003 0.000 0.223 256 R C 2.165 178.648 176.300 0.304 0.000 1.092 256 R CA 1.211 57.374 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.841 119.300 0.188 0.000 2.508 257 C HA 0.045 4.503 4.460 -0.003 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.489 59.641 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.206 4.350 -0.003 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.115 57.131 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.223 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.021 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.748 62.462 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.281 120.690 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.269 4.340 -0.003 0.000 0.213 261 L C 1.956 178.461 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.495 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.841 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.595 4.527 -0.003 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.971 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.785 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.615 4.340 -0.003 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 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 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.526 114.177 115.700 0.006 0.000 2.440 265 S HA -0.165 4.303 4.470 -0.003 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.926 59.173 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.352 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.192 4.717 4.527 -0.002 0.000 0.300 266 F C 1.641 177.299 175.800 -0.237 0.000 1.083 266 F CA -0.245 57.635 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.207 116.345 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.713 4.170 -0.003 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.101 119.486 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.780 4.480 -0.003 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.507 54.773 55.300 -0.034 0.000 1.069 269 M CB 1.176 33.741 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.382 4.350 -0.003 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.212 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 4.835 4.470 -0.003 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.339 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.390 124.179 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.983 4.320 -0.003 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 -0.583 18.380 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.360 107.373 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.427 3.960 -0.003 0.000 0.332 273 G HA3 0.468 4.427 3.960 -0.003 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.783 4.170 -0.003 0.000 0.242 274 I C 2.810 178.959 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.572 118.619 119.070 0.202 0.000 2.395 275 H HA -0.013 4.541 4.556 -0.003 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.497 57.672 56.048 0.210 0.000 1.356 275 H CB -0.760 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.404 120.189 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.297 57.525 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.446 nan 8.360 nan 0.000 0.459 277 T N 0.236 114.739 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.378 63.463 62.100 -0.026 0.000 1.139 277 T CB -0.233 68.600 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.544 114.554 0.044 0.000 2.665 278 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.550 63.682 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.982 122.283 120.300 0.000 0.000 2.163 279 Y HA -0.106 4.442 4.550 -0.003 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.635 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.550 4.740 -0.003 0.000 0.185 280 N C 1.997 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.012 54.064 53.050 0.002 0.000 0.863 280 N CB -0.259 38.266 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.636 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.003 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.893 59.032 58.200 -0.101 0.000 1.018 281 S CB -0.137 63.011 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.046 4.170 -0.003 0.000 0.242 282 I C 1.833 177.764 176.117 -0.311 0.000 1.091 282 I CA 1.047 62.146 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.451 4.480 -0.003 0.000 0.227 283 M C 1.490 177.720 176.300 -0.117 0.000 1.120 283 M CA 1.088 56.238 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.505 4.320 -0.003 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.479 32.974 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.202 120.488 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.648 4.460 -0.003 0.000 0.370 285 C C 0.407 175.393 174.990 -0.007 0.000 1.217 285 C CA -0.979 58.042 59.018 0.005 0.000 2.254 285 C CB 1.046 28.760 27.740 -0.042 0.000 2.282 285 C HN 0.434 nan 8.230 nan 0.000 0.564 286 D N 0.125 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.701 4.640 -0.003 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.052 53.928 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.175 122.733 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.248 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.883 121.281 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.570 55.576 54.000 0.009 0.000 0.851 288 D CB -0.010 40.783 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.911 118.661 120.570 0.002 0.000 3.603 289 I HA 0.084 4.252 4.170 -0.003 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.031 61.364 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.276 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.041 0.000 2.152 290 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 290 R C 2.085 178.486 176.300 0.168 0.000 1.117 290 R CA 1.348 57.470 56.100 0.037 0.000 0.981 290 R CB -0.447 29.895 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.842 121.348 120.400 0.175 0.000 2.211 291 K HA -0.122 4.196 4.320 -0.003 0.000 0.203 291 K C 0.912 177.618 176.600 0.176 0.000 1.050 291 K CA 1.370 57.781 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.369 121.847 120.400 0.130 0.000 2.084 292 D HA -0.074 4.565 4.640 -0.003 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 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 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.218 40.763 42.059 -0.131 0.000 0.891 293 L HN 0.144 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 4.470 4.550 -0.003 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.079 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 -0.745 122.188 122.820 0.189 0.000 2.337 295 A HA 0.134 4.452 4.320 -0.003 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.137 52.243 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.807 4.740 -0.003 0.000 0.265 296 N C -1.475 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.954 4.740 -0.003 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.949 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.945 123.873 119.914 0.022 0.000 2.481 298 V HA 0.355 4.473 4.120 -0.003 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.822 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.055 4.480 -0.003 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.835 34.448 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.144 117.847 115.700 0.005 0.000 2.579 300 S HA 1.016 5.484 4.470 -0.003 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.187 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.364 3.960 -0.003 0.000 0.686 301 G HA3 0.406 4.364 3.960 -0.003 0.000 0.686 301 G C 0.625 175.470 174.900 -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 -0.305 108.434 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.219 302 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.345 4.350 -0.003 0.000 0.260 303 T C 2.377 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 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 -0.820 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.566 4.350 -0.003 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.919 62.100 -0.072 0.000 0.967 304 T CB -0.246 68.607 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.696 4.480 -0.003 0.000 0.258 305 M C -0.326 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.735 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.541 4.550 -0.003 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.709 56.404 58.100 0.022 0.000 1.634 306 Y CB -1.360 37.150 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.581 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 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.248 308 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.090 120.508 120.570 0.047 0.000 2.406 309 I HA 0.272 4.440 4.170 -0.003 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.107 38.006 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.186 4.132 4.320 -0.003 0.000 0.214 310 A C 1.987 179.575 177.584 0.008 0.000 1.187 310 A CA 1.858 53.918 52.037 0.039 0.000 0.614 310 A CB -0.742 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.493 4.640 -0.003 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.879 54.838 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.291 4.340 -0.003 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.637 56.100 -0.266 0.000 0.952 312 R CB -0.423 29.637 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.341 4.480 -0.003 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.089 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.382 120.192 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 314 Q C 1.921 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.401 57.211 55.803 0.012 0.000 0.843 314 Q CB -0.092 28.640 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.290 4.320 -0.003 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.255 4.350 -0.003 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.963 57.299 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.458 120.570 0.096 0.000 3.030 317 I HA -0.039 4.129 4.170 -0.003 0.000 0.270 317 I C 2.192 178.365 176.117 0.092 0.000 1.211 317 I CA 0.942 62.341 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 318 T C 1.929 176.608 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.032 122.831 122.820 -0.035 0.000 2.255 319 A HA 0.482 4.800 4.320 -0.003 0.000 0.206 319 A C 1.989 179.537 177.584 -0.060 0.000 1.193 319 A CA 0.306 52.314 52.037 -0.048 0.000 0.794 319 A CB -0.699 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.183 119.004 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.688 4.340 -0.003 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.513 4.832 4.320 -0.003 0.000 0.268 321 A C -2.324 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.077 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.251 63.100 -0.036 0.000 0.762 322 P CB 0.713 32.409 31.700 -0.007 0.000 0.799 323 S N 1.421 117.090 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.323 4.470 -0.003 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.542 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.500 4.350 -0.003 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.371 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 1.631 121.176 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.926 4.480 -0.003 0.000 0.339 325 M C -0.341 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.068 325 M CB 1.586 33.994 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.179 123.548 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.809 4.320 -0.003 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.506 4.170 -0.003 0.000 0.299 327 I C -0.520 175.642 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.870 120.400 0.097 0.000 2.635 328 K HA 0.392 4.710 4.320 -0.003 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.742 60.589 61.300 0.051 0.000 1.237 329 I CB -0.016 38.018 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.288 125.875 120.570 0.028 0.000 2.371 330 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.331 39.337 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.066 4.320 -0.003 0.000 0.305 331 A C -2.551 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.232 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.533 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 31.700 -0.019 0.000 0.790 334 E N 0.668 120.851 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.274 4.350 -0.003 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.067 56.447 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.042 4.340 -0.003 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.963 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 -0.606 119.638 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.192 4.320 -0.003 0.000 0.201 336 K C 0.185 176.560 176.600 -0.375 0.000 1.046 336 K CA 1.181 57.252 56.287 -0.360 0.000 0.945 336 K CB -0.004 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 0.778 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.900 4.550 -0.003 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.796 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.023 115.817 115.700 0.157 0.000 2.359 338 S HA -0.191 4.277 4.470 -0.003 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.911 60.181 58.200 0.116 0.000 1.042 338 S CB -0.436 62.798 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.951 119.914 0.133 0.000 2.250 339 V HA -0.258 3.860 4.120 -0.003 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.230 64.597 62.300 0.112 0.000 1.030 339 V CB -0.727 31.167 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.090 4.569 4.660 -0.003 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.541 58.908 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.161 4.007 4.170 -0.003 0.000 0.248 341 I C 2.617 178.702 176.117 -0.053 0.000 1.117 341 I CA 1.443 62.827 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.466 109.253 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.219 342 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.219 342 G C 1.686 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.102 108.776 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.215 343 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.215 343 G C 2.016 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.046 115.414 115.700 -0.553 0.000 2.368 344 S HA -0.056 4.412 4.470 -0.003 0.000 0.225 344 S C 2.365 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.004 58.925 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.822 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.158 4.010 4.170 -0.003 0.000 0.236 345 I C 2.319 178.400 176.117 -0.060 0.000 1.064 345 I CA 1.105 62.365 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 346 L C 2.380 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.232 52.943 52.037 -0.544 0.000 0.683 347 A CB -0.753 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 -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.680 4.470 -0.003 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.081 124.318 121.223 0.022 0.000 2.514 349 L HA 0.109 4.447 4.340 -0.003 0.000 0.280 349 L C 1.343 178.275 176.870 0.103 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.350 42.432 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.334 115.700 0.077 0.000 2.383 350 S HA -0.158 4.310 4.470 -0.003 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.258 4.606 4.350 -0.003 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.139 61.982 62.100 0.034 0.000 1.012 351 T CB -0.305 68.572 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.818 121.689 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.747 4.527 -0.003 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.697 120.486 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 353 Q C 1.774 177.779 176.000 0.009 0.000 0.987 353 Q CA 1.871 57.770 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.003 0.000 0.212 354 Q C 1.074 176.940 176.000 -0.224 0.000 0.970 354 Q CA 0.594 56.327 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.675 4.480 -0.003 0.000 0.247 355 M C -0.438 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.177 32.282 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.957 122.966 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.669 4.660 -0.003 0.000 0.335 356 W C -0.049 176.491 176.519 0.036 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.075 29.483 29.460 -0.087 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.460 0.000 2.436 357 I HA 0.009 4.178 4.170 -0.003 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.373 0.000 1.372 357 I CB -0.738 37.502 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.310 4.658 4.350 -0.003 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.361 70.254 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.560 120.816 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.108 4.320 -0.003 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.293 57.355 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.738 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 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 4.114 4.350 -0.003 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.680 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.340 4.550 -0.003 0.000 0.285 362 Y C 1.776 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.861 59.795 58.100 -0.277 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.455 4.640 -0.003 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.686 55.520 54.000 -0.276 0.000 0.878 363 D CB -0.085 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 4.496 4.350 -0.003 0.000 0.192 364 E C 1.620 178.148 176.600 -0.120 0.000 0.973 364 E CA 0.369 56.694 56.400 -0.123 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.806 4.320 -0.003 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.309 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.628 366 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.628 366 G C -1.607 173.331 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.572 64.922 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.640 115.168 115.700 0.181 0.000 2.374 368 S HA -0.217 4.251 4.470 -0.003 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.125 59.429 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 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 -0.489 119.530 119.914 0.176 0.000 2.951 370 V HA -0.192 3.926 4.120 -0.003 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.028 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.539 4.556 -0.003 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.547 57.616 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 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535