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 1qgc_1_4 DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVD SSGHSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPDRFSGSG SRTDFTLTID PVEADDVATY YcQQSNEVPL DATA SEQUENCE TFGAGTKLDL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRNEXEV MLVESGGGLV KPGGSLKLSc TASGFIFNRC DATA SEQUENCE AMSWVRQTPE KRLEWVATIS SGGTYTYYPD SVKGRFTISR DNAKNTLYLQ DATA SEQUENCE MSSLRSADTA MYYcVRREDG GDEGFAYWGQ GTVVTVSAAK TTPPSVYPLA DATA SEQUENCE PGSAAAAASM VTLGcLVKGY FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY DATA SEQUENCE TLSSSVTVPS STWPSETVTc NVAHPASSTK VDKKIVPR 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 0.000 176.315 176.300 0.024 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 I N 1.074 121.649 120.570 0.008 0.000 2.428 2 I HA 0.427 4.597 4.170 0.000 0.000 0.289 2 I C -0.156 175.968 176.117 0.012 0.000 1.019 2 I CA -0.777 60.525 61.300 0.002 0.000 1.351 2 I CB 1.278 39.265 38.000 -0.023 0.000 1.412 2 I HN 0.029 nan 8.210 nan 0.000 0.513 3 V N 7.332 127.259 119.914 0.023 0.000 2.459 3 V HA 0.424 4.544 4.120 0.000 0.000 0.295 3 V C -0.062 176.051 176.094 0.032 0.000 1.029 3 V CA -0.561 61.760 62.300 0.035 0.000 0.874 3 V CB 1.743 33.592 31.823 0.043 0.000 0.985 3 V HN 0.435 nan 8.190 nan 0.000 0.438 4 L N 4.072 125.317 121.223 0.035 0.000 2.325 4 L HA 0.678 5.018 4.340 0.000 0.000 0.278 4 L C -0.011 176.894 176.870 0.058 0.000 1.023 4 L CA -0.275 54.582 54.840 0.029 0.000 0.811 4 L CB 2.028 44.081 42.059 -0.009 0.000 1.249 4 L HN 0.546 nan 8.230 nan 0.000 0.431 5 T N 1.676 116.267 114.554 0.062 0.000 2.991 5 T HA 0.304 4.654 4.350 0.000 0.000 0.347 5 T C -0.454 174.298 174.700 0.087 0.000 1.122 5 T CA -0.704 61.440 62.100 0.073 0.000 1.062 5 T CB 0.740 69.647 68.868 0.065 0.000 1.043 5 T HN 0.462 nan 8.240 nan 0.000 0.491 6 Q N 1.615 121.474 119.800 0.099 0.000 2.293 6 Q HA 0.598 4.938 4.340 0.000 0.000 0.251 6 Q C -0.029 176.036 176.000 0.108 0.000 0.930 6 Q CA -0.527 55.351 55.803 0.125 0.000 0.893 6 Q CB 1.368 30.193 28.738 0.145 0.000 1.215 6 Q HN 0.556 nan 8.270 nan 0.000 0.425 7 S N 2.060 117.829 115.700 0.115 0.000 2.548 7 S HA 0.601 5.071 4.470 0.000 0.000 0.286 7 S C -2.462 172.188 174.600 0.084 0.000 1.098 7 S CA -1.675 56.575 58.200 0.083 0.000 0.930 7 S CB 1.381 64.623 63.200 0.070 0.000 1.070 7 S HN 0.403 nan 8.310 nan 0.000 0.480 8 P HA 0.212 nan 4.420 nan 0.000 0.274 8 P C 0.019 177.347 177.300 0.048 0.000 1.264 8 P CA -0.141 62.985 63.100 0.044 0.000 0.795 8 P CB 0.502 32.221 31.700 0.030 0.000 1.064 9 A N -0.325 122.514 122.820 0.031 0.000 2.267 9 A HA 0.280 4.600 4.320 0.000 0.000 0.213 9 A C 0.365 177.958 177.584 0.015 0.000 1.192 9 A CA 0.419 52.471 52.037 0.025 0.000 0.851 9 A CB -0.215 18.794 19.000 0.014 0.000 0.881 9 A HN 0.515 nan 8.150 nan 0.000 0.494 10 S N -0.881 114.829 115.700 0.016 0.000 2.548 10 S HA 0.552 5.022 4.470 0.000 0.000 0.278 10 S C -1.010 173.608 174.600 0.031 0.000 1.150 10 S CA -0.593 57.620 58.200 0.021 0.000 0.907 10 S CB 1.356 64.547 63.200 -0.015 0.000 1.108 10 S HN 0.939 nan 8.310 nan 0.000 0.459 11 L N 0.289 121.545 121.223 0.056 0.000 2.409 11 L HA 1.085 5.425 4.340 0.000 0.000 0.262 11 L C -0.997 175.930 176.870 0.096 0.000 0.992 11 L CA -0.802 54.072 54.840 0.056 0.000 0.817 11 L CB 1.680 43.760 42.059 0.035 0.000 1.350 11 L HN 0.774 nan 8.230 nan 0.000 0.411 12 A N 2.721 125.610 122.820 0.115 0.000 2.330 12 A HA 0.877 5.197 4.320 0.000 0.000 0.327 12 A C -1.189 176.470 177.584 0.125 0.000 1.155 12 A CA -0.628 51.527 52.037 0.196 0.000 0.803 12 A CB 1.850 21.035 19.000 0.309 0.000 1.208 12 A HN 1.045 nan 8.150 nan 0.000 0.477 13 V N 2.056 122.025 119.914 0.091 0.000 2.851 13 V HA 0.525 4.645 4.120 0.000 0.000 0.307 13 V C -0.208 175.883 176.094 -0.006 0.000 1.129 13 V CA -0.475 61.842 62.300 0.029 0.000 0.932 13 V CB 2.625 34.447 31.823 -0.003 0.000 1.024 13 V HN 1.106 nan 8.190 nan 0.000 0.426 14 S N 6.299 121.988 115.700 -0.019 0.000 2.580 14 S HA 0.571 5.041 4.470 0.000 0.000 0.274 14 S C -0.082 174.488 174.600 -0.051 0.000 1.329 14 S CA -0.576 57.598 58.200 -0.044 0.000 1.036 14 S CB 0.728 63.907 63.200 -0.034 0.000 0.919 14 S HN 0.650 nan 8.310 nan 0.000 0.515 15 L N 1.832 123.020 121.223 -0.058 0.000 2.506 15 L HA 0.285 4.625 4.340 0.000 0.000 0.281 15 L C 1.675 178.513 176.870 -0.053 0.000 1.228 15 L CA 0.399 55.206 54.840 -0.055 0.000 0.850 15 L CB -0.625 41.402 42.059 -0.053 0.000 1.110 15 L HN 1.082 nan 8.230 nan 0.000 0.496 16 G N 0.906 109.671 108.800 -0.057 0.000 2.196 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.268 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.268 16 G C 0.481 175.341 174.900 -0.066 0.000 0.975 16 G CA 0.231 45.295 45.100 -0.059 0.000 0.648 16 G HN 0.661 nan 8.290 nan 0.000 0.538 17 Q N -0.783 118.977 119.800 -0.068 0.000 2.177 17 Q HA 0.478 4.818 4.340 0.000 0.000 0.183 17 Q C 0.538 176.484 176.000 -0.090 0.000 1.040 17 Q CA -0.624 55.139 55.803 -0.067 0.000 1.089 17 Q CB 0.784 29.490 28.738 -0.053 0.000 1.130 17 Q HN 0.383 nan 8.270 nan 0.000 0.575 18 R N -0.110 120.338 120.500 -0.087 0.000 2.310 18 R HA 0.526 4.866 4.340 0.000 0.000 0.324 18 R C -1.591 174.640 176.300 -0.115 0.000 0.955 18 R CA -0.166 55.867 56.100 -0.113 0.000 0.830 18 R CB 0.984 31.226 30.300 -0.097 0.000 1.154 18 R HN 0.589 nan 8.270 nan 0.000 0.458 19 A N 3.624 126.351 122.820 -0.156 0.000 2.260 19 A HA 0.438 4.758 4.320 0.000 0.000 0.314 19 A C -0.527 176.948 177.584 -0.182 0.000 1.257 19 A CA -0.400 51.546 52.037 -0.152 0.000 0.871 19 A CB 1.548 20.444 19.000 -0.174 0.000 1.166 19 A HN 0.690 nan 8.150 nan 0.000 0.522 20 T N 2.510 116.986 114.554 -0.131 0.000 2.895 20 T HA 0.637 4.988 4.350 0.000 0.000 0.283 20 T C -0.443 174.205 174.700 -0.086 0.000 1.014 20 T CA -0.027 61.999 62.100 -0.123 0.000 1.037 20 T CB 0.438 69.257 68.868 -0.082 0.000 1.006 20 T HN 0.456 nan 8.240 nan 0.000 0.468 21 I N 2.919 123.444 120.570 -0.076 0.000 2.503 21 I HA 0.241 4.411 4.170 0.000 0.000 0.282 21 I C 0.019 176.253 176.117 0.195 0.000 1.059 21 I CA -0.669 60.653 61.300 0.036 0.000 1.081 21 I CB 1.818 39.822 38.000 0.006 0.000 1.210 21 I HN 0.575 nan 8.210 nan 0.000 0.450 22 S N 3.928 119.755 115.700 0.211 0.000 2.610 22 S HA 0.470 4.940 4.470 0.000 0.000 0.273 22 S C -0.403 174.393 174.600 0.326 0.000 1.274 22 S CA -0.705 57.653 58.200 0.262 0.000 1.023 22 S CB 2.036 65.326 63.200 0.151 0.000 0.962 22 S HN 0.734 nan 8.310 nan 0.000 0.523 23 c N 3.344 122.137 118.600 0.321 0.000 2.571 23 c HA 0.513 5.083 4.570 0.000 0.000 0.343 23 c C -0.600 173.603 174.090 0.189 0.000 1.082 23 c CA -0.617 55.821 56.329 0.183 0.000 1.339 23 c CB -0.346 42.155 42.510 -0.015 0.000 1.893 23 c HN 0.984 nan 8.230 nan 0.000 0.445 24 R N 4.047 124.631 120.500 0.139 0.000 2.265 24 R HA 0.684 5.024 4.340 0.000 0.000 0.319 24 R C 0.067 176.427 176.300 0.100 0.000 1.006 24 R CA -0.094 56.088 56.100 0.137 0.000 0.880 24 R CB 1.671 32.029 30.300 0.097 0.000 1.077 24 R HN 0.832 nan 8.270 nan 0.000 0.454 25 A N 1.330 124.221 122.820 0.119 0.000 2.306 25 A HA 0.207 4.527 4.320 0.000 0.000 0.314 25 A C 1.049 178.671 177.584 0.064 0.000 1.164 25 A CA -0.614 51.463 52.037 0.066 0.000 0.822 25 A CB 0.992 20.032 19.000 0.068 0.000 1.130 25 A HN 0.856 nan 8.150 nan 0.000 0.496 26 S N 0.881 116.606 115.700 0.043 0.000 2.603 26 S HA 0.104 4.574 4.470 0.000 0.000 0.229 26 S C 0.306 174.927 174.600 0.035 0.000 0.972 26 S CA 0.940 59.163 58.200 0.038 0.000 0.935 26 S CB -0.339 62.881 63.200 0.033 0.000 0.769 26 S HN 0.748 nan 8.310 nan 0.000 0.536 27 E N -0.095 120.128 120.200 0.038 0.000 2.388 27 E HA 0.282 4.632 4.350 0.000 0.000 0.281 27 E C -1.431 175.195 176.600 0.044 0.000 1.046 27 E CA -0.533 55.887 56.400 0.033 0.000 0.825 27 E CB 1.555 31.268 29.700 0.022 0.000 1.243 27 E HN 0.076 nan 8.360 nan 0.000 0.438 28 S N 0.298 116.026 115.700 0.048 0.000 2.573 28 S HA -0.018 4.452 4.470 0.000 0.000 0.297 28 S C 0.524 175.166 174.600 0.071 0.000 1.280 28 S CA 0.076 58.319 58.200 0.071 0.000 1.061 28 S CB 0.611 63.845 63.200 0.057 0.000 0.812 28 S HN 0.378 nan 8.310 nan 0.000 0.500 29 V N 3.682 123.666 119.914 0.117 0.000 3.578 29 V HA 0.164 4.284 4.120 0.000 0.000 0.290 29 V C -0.252 175.938 176.094 0.160 0.000 1.376 29 V CA 0.127 62.475 62.300 0.080 0.000 1.083 29 V CB 0.017 31.841 31.823 0.003 0.000 0.911 29 V HN 0.770 nan 8.190 nan 0.000 0.433 30 D N 0.648 121.152 120.400 0.175 0.000 2.256 30 D HA 0.408 5.048 4.640 0.000 0.000 0.250 30 D C -0.113 176.310 176.300 0.204 0.000 1.093 30 D CA 0.490 54.608 54.000 0.198 0.000 0.882 30 D CB 1.808 42.678 40.800 0.117 0.000 1.185 30 D HN 0.173 nan 8.370 nan 0.000 0.437 31 S N 0.675 116.587 115.700 0.354 0.000 2.548 31 S HA 0.583 5.053 4.470 0.000 0.000 0.286 31 S C 0.064 174.854 174.600 0.317 0.000 1.098 31 S CA -0.254 58.103 58.200 0.262 0.000 0.930 31 S CB 0.814 64.101 63.200 0.146 0.000 1.070 31 S HN 0.522 nan 8.310 nan 0.000 0.480 32 S N 2.158 117.941 115.700 0.139 0.000 3.938 32 S HA -0.220 4.250 4.470 0.000 0.000 0.624 32 S C 0.804 175.358 174.600 -0.077 0.000 2.186 32 S CA 1.000 59.226 58.200 0.043 0.000 4.144 32 S CB -1.541 61.731 63.200 0.119 0.000 0.230 32 S HN 1.581 nan 8.310 nan 0.000 0.755 33 G N 1.779 110.385 108.800 -0.325 0.000 4.420 33 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 33 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 33 G C -0.620 173.958 174.900 -0.537 0.000 1.343 33 G CA -0.084 44.799 45.100 -0.362 0.000 1.272 33 G HN 0.517 nan 8.290 nan 0.000 0.610 34 H N -0.223 118.791 119.070 -0.094 0.000 2.877 34 H HA 0.330 4.886 4.556 0.000 0.000 0.347 34 H C -0.730 174.348 175.328 -0.417 0.000 1.042 34 H CA -0.884 54.933 56.048 -0.385 0.000 1.276 34 H CB 1.862 31.147 29.762 -0.796 0.000 1.681 34 H HN 0.052 nan 8.280 nan 0.000 0.521 35 S N 2.710 118.285 115.700 -0.208 0.000 2.499 35 S HA 0.250 4.720 4.470 0.000 0.000 0.275 35 S C 0.025 174.399 174.600 -0.377 0.000 1.257 35 S CA -0.419 57.734 58.200 -0.078 0.000 1.050 35 S CB -0.067 63.233 63.200 0.165 0.000 0.937 35 S HN 0.326 nan 8.310 nan 0.000 0.490 36 F N 2.853 122.693 119.950 -0.184 0.000 2.434 36 F HA 0.418 4.945 4.527 0.000 0.000 0.316 36 F C -0.013 175.390 175.800 -0.663 0.000 1.222 36 F CA -0.618 57.160 58.000 -0.371 0.000 1.207 36 F CB 0.277 39.119 39.000 -0.262 0.000 1.466 36 F HN 0.368 nan 8.300 nan 0.000 0.545 37 M N 1.758 120.942 119.600 -0.692 0.000 2.311 37 M HA 0.500 4.980 4.480 0.000 0.000 0.325 37 M C -1.437 174.404 176.300 -0.765 0.000 1.061 37 M CA -0.350 54.432 55.300 -0.864 0.000 0.957 37 M CB 0.947 32.831 32.600 -1.192 0.000 1.646 37 M HN 0.355 nan 8.290 nan 0.000 0.434 38 H N 2.164 121.004 119.070 -0.383 0.000 2.851 38 H HA 0.572 5.128 4.556 0.000 0.000 0.372 38 H C -1.942 173.235 175.328 -0.251 0.000 1.158 38 H CA -0.604 55.297 56.048 -0.246 0.000 1.159 38 H CB 1.634 31.250 29.762 -0.244 0.000 1.757 38 H HN 0.751 nan 8.280 nan 0.000 0.546 39 W N 1.970 123.229 121.300 -0.068 0.000 2.785 39 W HA 0.470 5.130 4.660 0.000 0.000 0.333 39 W C -1.304 175.152 176.519 -0.104 0.000 1.062 39 W CA -0.530 56.845 57.345 0.050 0.000 1.233 39 W CB 1.361 30.872 29.460 0.085 0.000 1.413 39 W HN 0.454 nan 8.180 nan 0.000 0.489 40 Y N 0.862 121.473 120.300 0.519 0.000 2.570 40 Y HA 0.402 4.952 4.550 0.000 0.000 0.345 40 Y C -0.244 175.792 175.900 0.227 0.000 1.014 40 Y CA -1.419 56.862 58.100 0.303 0.000 1.063 40 Y CB 2.150 40.764 38.460 0.257 0.000 1.272 40 Y HN 0.240 nan 8.280 nan 0.000 0.477 41 Q N 2.270 122.160 119.800 0.151 0.000 2.325 41 Q HA 0.326 4.666 4.340 0.000 0.000 0.270 41 Q C -1.629 174.263 176.000 -0.179 0.000 1.020 41 Q CA -0.839 54.853 55.803 -0.185 0.000 0.785 41 Q CB 1.913 30.576 28.738 -0.124 0.000 1.259 41 Q HN 0.847 nan 8.270 nan 0.000 0.452 42 Q N 3.896 123.569 119.800 -0.213 0.000 2.381 42 Q HA 0.332 4.672 4.340 0.000 0.000 0.263 42 Q C -1.403 174.519 176.000 -0.131 0.000 1.030 42 Q CA -0.476 55.247 55.803 -0.133 0.000 0.772 42 Q CB 1.172 29.914 28.738 0.007 0.000 1.232 42 Q HN 0.402 nan 8.270 nan 0.000 0.476 43 K N 4.558 124.889 120.400 -0.115 0.000 2.249 43 K HA 0.298 4.618 4.320 0.000 0.000 0.280 43 K C -2.288 174.292 176.600 -0.034 0.000 1.033 43 K CA -1.867 54.382 56.287 -0.063 0.000 0.946 43 K CB 0.794 33.266 32.500 -0.046 0.000 1.005 43 K HN 0.466 nan 8.250 nan 0.000 0.469 44 P HA -0.162 nan 4.420 nan 0.000 0.257 44 P C 0.426 177.734 177.300 0.013 0.000 1.153 44 P CA 1.181 64.291 63.100 0.018 0.000 0.762 44 P CB 0.297 32.018 31.700 0.035 0.000 0.743 45 G N 2.117 110.931 108.800 0.023 0.000 2.179 45 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 45 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 45 G C 0.125 175.043 174.900 0.029 0.000 0.977 45 G CA 0.074 45.194 45.100 0.033 0.000 0.641 45 G HN 0.581 nan 8.290 nan 0.000 0.533 46 Q N 1.320 121.115 119.800 -0.009 0.000 2.235 46 Q HA 0.530 4.870 4.340 0.000 0.000 0.250 46 Q C -1.873 174.075 176.000 -0.086 0.000 0.909 46 Q CA -1.784 53.997 55.803 -0.037 0.000 0.910 46 Q CB 1.437 30.127 28.738 -0.080 0.000 1.223 46 Q HN 0.250 nan 8.270 nan 0.000 0.432 47 P HA -0.096 nan 4.420 nan 0.000 0.268 47 P C -2.498 174.414 177.300 -0.647 0.000 1.189 47 P CA -0.619 62.249 63.100 -0.387 0.000 0.771 47 P CB -0.287 31.341 31.700 -0.120 0.000 0.822 48 P HA 0.092 nan 4.420 nan 0.000 0.270 48 P C -0.240 176.598 177.300 -0.770 0.000 1.227 48 P CA 0.383 62.898 63.100 -0.975 0.000 0.788 48 P CB 0.362 31.226 31.700 -1.394 0.000 0.926 49 K N 2.073 122.297 120.400 -0.294 0.000 2.463 49 K HA 0.368 4.688 4.320 0.000 0.000 0.255 49 K C -1.034 175.570 176.600 0.007 0.000 0.942 49 K CA -0.938 55.255 56.287 -0.156 0.000 0.814 49 K CB 0.744 33.165 32.500 -0.132 0.000 1.122 49 K HN 0.219 nan 8.250 nan 0.000 0.425 50 L N 5.320 126.555 121.223 0.020 0.000 2.453 50 L HA 0.126 4.466 4.340 0.000 0.000 0.272 50 L C -0.276 176.509 176.870 -0.142 0.000 1.182 50 L CA 0.665 55.417 54.840 -0.147 0.000 0.858 50 L CB 0.440 42.407 42.059 -0.154 0.000 1.120 50 L HN 0.943 nan 8.230 nan 0.000 0.474 51 L N 4.124 125.261 121.223 -0.143 0.000 2.919 51 L HA 0.382 4.722 4.340 0.000 0.000 0.169 51 L C 0.158 177.014 176.870 -0.023 0.000 1.228 51 L CA -0.264 54.504 54.840 -0.121 0.000 0.862 51 L CB 0.130 42.115 42.059 -0.123 0.000 1.313 51 L HN 0.440 nan 8.230 nan 0.000 0.526 52 I N -0.852 119.759 120.570 0.069 0.000 2.525 52 I HA 0.086 4.256 4.170 0.000 0.000 0.301 52 I C -0.353 175.900 176.117 0.226 0.000 0.992 52 I CA -0.313 61.070 61.300 0.137 0.000 1.162 52 I CB 1.802 39.905 38.000 0.172 0.000 1.332 52 I HN 0.257 nan 8.210 nan 0.000 0.458 53 Y N 2.884 123.219 120.300 0.058 0.000 2.672 53 Y HA 0.521 5.071 4.550 0.000 0.000 0.252 53 Y C 0.183 176.179 175.900 0.161 0.000 1.132 53 Y CA -0.648 57.522 58.100 0.116 0.000 1.228 53 Y CB 0.373 38.780 38.460 -0.088 0.000 1.310 53 Y HN 0.324 nan 8.280 nan 0.000 0.549 54 R N 1.245 121.697 120.500 -0.080 0.000 2.754 54 R HA 0.531 4.871 4.340 0.000 0.000 0.255 54 R C 0.533 176.785 176.300 -0.080 0.000 1.723 54 R CA 0.223 56.253 56.100 -0.116 0.000 1.596 54 R CB 0.874 31.033 30.300 -0.235 0.000 1.424 54 R HN 0.417 nan 8.270 nan 0.000 0.662 55 A N -0.014 122.817 122.820 0.019 0.000 3.292 55 A HA -0.365 3.955 4.320 0.000 0.000 0.241 55 A C 1.373 179.064 177.584 0.179 0.000 0.569 55 A CA 2.591 54.751 52.037 0.205 0.000 1.149 55 A CB -1.703 17.499 19.000 0.337 0.000 1.321 55 A HN 0.623 nan 8.150 nan 0.000 0.679 56 S N -0.529 115.186 115.700 0.026 0.000 2.619 56 S HA 0.219 4.690 4.470 0.000 0.000 0.238 56 S C 0.260 174.799 174.600 -0.102 0.000 1.068 56 S CA 0.419 58.608 58.200 -0.019 0.000 0.926 56 S CB -0.567 62.619 63.200 -0.023 0.000 0.864 56 S HN 1.242 nan 8.310 nan 0.000 0.493 57 N N 2.151 120.702 118.700 -0.249 0.000 2.444 57 N HA 0.520 5.260 4.740 0.000 0.000 0.271 57 N C -0.598 174.705 175.510 -0.345 0.000 1.069 57 N CA -0.756 52.081 53.050 -0.355 0.000 0.965 57 N CB 0.751 38.906 38.487 -0.553 0.000 1.092 57 N HN 0.160 nan 8.380 nan 0.000 0.476 58 L N 0.391 121.545 121.223 -0.114 0.000 2.418 58 L HA 0.279 4.619 4.340 0.000 0.000 0.265 58 L C 0.772 177.731 176.870 0.148 0.000 1.143 58 L CA -0.656 54.194 54.840 0.017 0.000 0.809 58 L CB 0.705 42.775 42.059 0.017 0.000 1.124 58 L HN 0.656 nan 8.230 nan 0.000 0.456 59 E N 0.761 121.047 120.200 0.144 0.000 2.283 59 E HA 0.204 4.554 4.350 0.000 0.000 0.271 59 E C 0.740 177.368 176.600 0.046 0.000 1.031 59 E CA 0.353 56.829 56.400 0.126 0.000 0.868 59 E CB 1.307 31.019 29.700 0.021 0.000 1.094 59 E HN 0.664 nan 8.360 nan 0.000 0.401 60 S N 2.288 118.011 115.700 0.039 0.000 3.119 60 S HA -0.309 4.161 4.470 0.000 0.000 0.510 60 S C 0.867 175.486 174.600 0.031 0.000 1.071 60 S CA 1.538 59.756 58.200 0.031 0.000 3.111 60 S CB -1.994 61.218 63.200 0.020 0.000 2.152 60 S HN 1.658 nan 8.310 nan 0.000 0.491 61 G N 1.160 109.970 108.800 0.016 0.000 2.667 61 G HA2 0.519 4.479 3.960 0.000 0.000 0.244 61 G HA3 0.519 4.479 3.960 0.000 0.000 0.244 61 G C -0.900 173.996 174.900 -0.006 0.000 3.242 61 G CA -0.325 44.784 45.100 0.014 0.000 0.634 61 G HN 1.525 nan 8.290 nan 0.000 0.410 62 I N -0.605 119.951 120.570 -0.023 0.000 2.785 62 I HA 0.851 5.021 4.170 0.000 0.000 0.302 62 I C -2.637 173.482 176.117 0.002 0.000 1.069 62 I CA -3.135 58.123 61.300 -0.070 0.000 1.045 62 I CB 1.889 39.763 38.000 -0.210 0.000 1.236 62 I HN 0.083 nan 8.210 nan 0.000 0.429 63 P HA 0.109 nan 4.420 nan 0.000 0.268 63 P C -0.107 177.314 177.300 0.201 0.000 1.205 63 P CA -0.170 63.029 63.100 0.166 0.000 0.771 63 P CB 0.440 32.286 31.700 0.244 0.000 0.858 64 D N 2.847 123.315 120.400 0.114 0.000 2.371 64 D HA -0.121 4.520 4.640 0.000 0.000 0.234 64 D C 0.805 177.143 176.300 0.064 0.000 1.049 64 D CA 0.306 54.358 54.000 0.087 0.000 0.907 64 D CB -0.010 40.813 40.800 0.038 0.000 0.891 64 D HN 0.363 nan 8.370 nan 0.000 0.531 65 R N -0.401 120.137 120.500 0.064 0.000 2.189 65 R HA 0.034 4.374 4.340 0.000 0.000 0.223 65 R C 0.189 176.335 176.300 -0.257 0.000 1.092 65 R CA 0.386 56.420 56.100 -0.111 0.000 0.989 65 R CB -0.105 30.084 30.300 -0.186 0.000 0.876 65 R HN 0.147 nan 8.270 nan 0.000 0.457 66 F N 0.928 120.831 119.950 -0.079 0.000 2.424 66 F HA 0.151 4.678 4.527 0.000 0.000 0.356 66 F C 0.680 176.413 175.800 -0.111 0.000 1.110 66 F CA -0.206 57.729 58.000 -0.107 0.000 1.161 66 F CB 1.288 40.239 39.000 -0.083 0.000 1.115 66 F HN -0.125 nan 8.300 nan 0.000 0.507 67 S N 2.396 118.099 115.700 0.006 0.000 2.618 67 S HA 0.950 5.420 4.470 0.000 0.000 0.277 67 S C -0.751 173.788 174.600 -0.102 0.000 1.138 67 S CA -0.598 57.582 58.200 -0.034 0.000 0.844 67 S CB 1.950 65.121 63.200 -0.049 0.000 1.127 67 S HN 0.902 nan 8.310 nan 0.000 0.474 68 G N 0.474 109.238 108.800 -0.060 0.000 2.612 68 G HA2 0.724 4.684 3.960 0.000 0.000 0.298 68 G HA3 0.724 4.684 3.960 0.000 0.000 0.298 68 G C -1.028 173.906 174.900 0.058 0.000 1.336 68 G CA -0.510 44.579 45.100 -0.019 0.000 0.953 68 G HN 1.549 nan 8.290 nan 0.000 0.482 69 S N -1.113 114.656 115.700 0.114 0.000 2.607 69 S HA 0.964 5.434 4.470 0.000 0.000 0.273 69 S C -0.307 174.359 174.600 0.110 0.000 1.148 69 S CA -0.444 57.804 58.200 0.080 0.000 0.833 69 S CB 1.989 65.193 63.200 0.007 0.000 1.130 69 S HN 2.454 nan 8.310 nan 0.000 0.470 70 G N 0.412 109.182 108.800 -0.049 0.000 2.306 70 G HA2 0.455 4.415 3.960 0.000 0.000 0.340 70 G HA3 0.455 4.415 3.960 0.000 0.000 0.340 70 G C -0.963 173.586 174.900 -0.585 0.000 1.630 70 G CA -0.262 44.566 45.100 -0.453 0.000 0.937 70 G HN 1.653 nan 8.290 nan 0.000 0.693 71 S N 0.708 115.998 115.700 -0.683 0.000 2.568 71 S HA 0.904 5.374 4.470 0.000 0.000 0.293 71 S C 0.827 175.182 174.600 -0.408 0.000 1.089 71 S CA 0.293 58.271 58.200 -0.369 0.000 0.945 71 S CB 2.815 65.910 63.200 -0.176 0.000 1.077 71 S HN 1.616 nan 8.310 nan 0.000 0.485 72 R N 0.250 120.712 120.500 -0.063 0.000 2.921 72 R HA -0.224 4.116 4.340 0.000 0.000 0.193 72 R C 1.428 177.851 176.300 0.206 0.000 0.860 72 R CA 2.626 58.754 56.100 0.046 0.000 1.474 72 R CB -2.103 28.180 30.300 -0.028 0.000 0.643 72 R HN 0.801 nan 8.270 nan 0.000 0.634 73 T N -1.457 113.118 114.554 0.035 0.000 2.989 73 T HA 0.201 4.551 4.350 0.000 0.000 0.250 73 T C -0.886 173.873 174.700 0.099 0.000 0.981 73 T CA 0.435 62.628 62.100 0.154 0.000 0.980 73 T CB 0.468 69.372 68.868 0.060 0.000 1.133 73 T HN 0.237 nan 8.240 nan 0.000 0.489 74 D N 1.044 121.302 120.400 -0.237 0.000 2.392 74 D HA 0.549 5.189 4.640 0.000 0.000 0.228 74 D C -1.177 174.857 176.300 -0.444 0.000 1.074 74 D CA -0.136 53.758 54.000 -0.176 0.000 0.838 74 D CB 0.728 41.448 40.800 -0.133 0.000 1.067 74 D HN 0.132 nan 8.370 nan 0.000 0.511 75 F N 0.653 120.665 119.950 0.103 0.000 2.593 75 F HA 0.647 5.174 4.527 0.000 0.000 0.320 75 F C 0.226 176.210 175.800 0.306 0.000 1.060 75 F CA -0.684 57.433 58.000 0.194 0.000 0.940 75 F CB 2.401 41.512 39.000 0.186 0.000 1.268 75 F HN -0.021 nan 8.300 nan 0.000 0.475 76 T N 2.518 117.385 114.554 0.522 0.000 3.032 76 T HA 0.438 4.788 4.350 0.000 0.000 0.312 76 T C -1.133 173.536 174.700 -0.050 0.000 1.078 76 T CA -0.560 61.701 62.100 0.267 0.000 1.028 76 T CB 1.642 70.559 68.868 0.082 0.000 1.091 76 T HN 0.442 nan 8.240 nan 0.000 0.457 77 L N 2.197 123.108 121.223 -0.520 0.000 2.343 77 L HA 0.694 5.034 4.340 0.000 0.000 0.275 77 L C -0.269 176.368 176.870 -0.389 0.000 1.056 77 L CA -0.365 54.010 54.840 -0.775 0.000 0.804 77 L CB 1.459 42.842 42.059 -1.127 0.000 1.203 77 L HN 0.695 nan 8.230 nan 0.000 0.440 78 T N 4.230 118.591 114.554 -0.322 0.000 2.841 78 T HA 0.560 4.910 4.350 0.000 0.000 0.285 78 T C -0.622 173.873 174.700 -0.342 0.000 0.991 78 T CA -0.287 61.657 62.100 -0.260 0.000 0.966 78 T CB 1.428 70.188 68.868 -0.181 0.000 0.962 78 T HN 0.215 nan 8.240 nan 0.000 0.438 79 I N 3.047 123.375 120.570 -0.404 0.000 2.389 79 I HA 0.461 4.631 4.170 0.000 0.000 0.288 79 I C -0.556 175.339 176.117 -0.370 0.000 0.999 79 I CA -0.291 60.660 61.300 -0.582 0.000 1.129 79 I CB 1.640 39.248 38.000 -0.654 0.000 1.288 79 I HN 0.493 nan 8.210 nan 0.000 0.444 80 D N 7.873 128.083 120.400 -0.316 0.000 2.411 80 D HA 0.364 5.004 4.640 0.000 0.000 0.239 80 D C -2.818 173.383 176.300 -0.164 0.000 1.307 80 D CA -1.075 52.804 54.000 -0.202 0.000 0.930 80 D CB 1.540 42.245 40.800 -0.159 0.000 1.395 80 D HN 0.146 nan 8.370 nan 0.000 0.536 81 P HA 0.414 nan 4.420 nan 0.000 0.301 81 P C -0.511 176.693 177.300 -0.161 0.000 1.361 81 P CA -0.762 62.256 63.100 -0.137 0.000 0.994 81 P CB 1.836 33.480 31.700 -0.093 0.000 1.234 82 V N 2.805 122.628 119.914 -0.151 0.000 2.493 82 V HA 0.027 4.147 4.120 0.000 0.000 0.292 82 V C 0.942 176.985 176.094 -0.085 0.000 1.016 82 V CA 0.577 62.794 62.300 -0.138 0.000 1.097 82 V CB -0.578 31.178 31.823 -0.111 0.000 0.947 82 V HN 0.550 nan 8.190 nan 0.000 0.479 83 E N 2.943 123.107 120.200 -0.061 0.000 2.243 83 E HA 0.595 4.945 4.350 0.000 0.000 0.260 83 E C 0.894 177.489 176.600 -0.008 0.000 0.985 83 E CA -0.354 56.029 56.400 -0.028 0.000 0.858 83 E CB 1.499 31.194 29.700 -0.009 0.000 1.210 83 E HN 0.616 nan 8.360 nan 0.000 0.411 84 A N 1.171 123.987 122.820 -0.007 0.000 2.168 84 A HA -0.120 4.200 4.320 0.000 0.000 0.215 84 A C 1.082 178.682 177.584 0.025 0.000 1.152 84 A CA 1.086 53.122 52.037 -0.001 0.000 0.716 84 A CB -0.387 18.603 19.000 -0.017 0.000 0.794 84 A HN 0.630 nan 8.150 nan 0.000 0.465 85 D N -0.688 119.736 120.400 0.041 0.000 2.344 85 D HA -0.024 4.616 4.640 0.000 0.000 0.242 85 D C -0.535 175.837 176.300 0.120 0.000 1.159 85 D CA 0.261 54.300 54.000 0.065 0.000 0.859 85 D CB 0.053 40.889 40.800 0.060 0.000 0.925 85 D HN 0.289 nan 8.370 nan 0.000 0.510 86 D N 0.228 120.709 120.400 0.135 0.000 2.520 86 D HA 0.077 4.717 4.640 0.000 0.000 0.223 86 D C 0.366 176.820 176.300 0.257 0.000 1.186 86 D CA -0.200 53.941 54.000 0.236 0.000 0.821 86 D CB 1.401 42.306 40.800 0.175 0.000 1.072 86 D HN 0.023 nan 8.370 nan 0.000 0.518 87 V N 1.405 121.411 119.914 0.153 0.000 2.585 87 V HA 0.548 4.668 4.120 0.000 0.000 0.296 87 V C 0.553 176.727 176.094 0.134 0.000 1.035 87 V CA 0.316 62.703 62.300 0.144 0.000 1.084 87 V CB 0.739 32.607 31.823 0.075 0.000 0.953 87 V HN 0.338 nan 8.190 nan 0.000 0.483 88 A N 3.887 126.793 122.820 0.144 0.000 2.402 88 A HA 0.588 4.908 4.320 0.000 0.000 0.295 88 A C -0.438 177.100 177.584 -0.076 0.000 1.001 88 A CA -0.030 51.987 52.037 -0.034 0.000 0.592 88 A CB 0.984 19.835 19.000 -0.249 0.000 1.404 88 A HN 0.740 nan 8.150 nan 0.000 0.493 89 T N 0.188 114.615 114.554 -0.211 0.000 2.767 89 T HA 0.660 5.010 4.350 0.000 0.000 0.284 89 T C -1.317 173.074 174.700 -0.516 0.000 0.973 89 T CA 0.017 61.970 62.100 -0.245 0.000 0.996 89 T CB -0.122 68.647 68.868 -0.165 0.000 0.927 89 T HN 0.469 nan 8.240 nan 0.000 0.456 90 Y N 3.628 123.808 120.300 -0.199 0.000 2.361 90 Y HA 0.582 5.132 4.550 0.000 0.000 0.332 90 Y C -0.512 175.313 175.900 -0.126 0.000 1.101 90 Y CA -0.636 57.463 58.100 -0.003 0.000 1.137 90 Y CB 1.346 39.881 38.460 0.125 0.000 1.207 90 Y HN 0.608 nan 8.280 nan 0.000 0.463 91 Y N 1.208 121.796 120.300 0.479 0.000 2.462 91 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 91 Y C -0.126 176.007 175.900 0.389 0.000 0.976 91 Y CA -1.410 56.930 58.100 0.400 0.000 1.044 91 Y CB 1.468 40.125 38.460 0.329 0.000 1.230 91 Y HN 0.736 nan 8.280 nan 0.000 0.455 92 c N 1.647 120.338 118.600 0.152 0.000 2.399 92 c HA 0.876 5.446 4.570 0.000 0.000 0.348 92 c C -0.738 173.325 174.090 -0.045 0.000 1.183 92 c CA -0.594 55.501 56.329 -0.390 0.000 2.023 92 c CB 1.581 43.381 42.510 -1.184 0.000 2.361 92 c HN 0.853 nan 8.230 nan 0.000 0.521 93 Q N 1.414 121.116 119.800 -0.163 0.000 2.386 93 Q HA 0.453 4.793 4.340 0.000 0.000 0.274 93 Q C -1.790 173.982 176.000 -0.379 0.000 1.011 93 Q CA 0.035 55.703 55.803 -0.226 0.000 0.867 93 Q CB 2.437 31.032 28.738 -0.238 0.000 1.409 93 Q HN 1.038 nan 8.270 nan 0.000 0.395 94 Q N 0.361 119.915 119.800 -0.411 0.000 2.306 94 Q HA 0.680 5.020 4.340 0.000 0.000 0.265 94 Q C -0.334 175.408 176.000 -0.431 0.000 1.022 94 Q CA -0.412 55.138 55.803 -0.421 0.000 0.853 94 Q CB 1.940 30.480 28.738 -0.331 0.000 1.327 94 Q HN 0.562 nan 8.270 nan 0.000 0.449 95 S N 0.320 115.791 115.700 -0.382 0.000 2.701 95 S HA 0.194 4.664 4.470 0.000 0.000 0.242 95 S C -0.124 174.229 174.600 -0.412 0.000 1.025 95 S CA -0.327 57.636 58.200 -0.395 0.000 1.016 95 S CB -0.292 62.755 63.200 -0.254 0.000 0.977 95 S HN 0.684 nan 8.310 nan 0.000 0.546 96 N N 3.264 121.760 118.700 -0.340 0.000 2.430 96 N HA 0.192 4.933 4.740 0.000 0.000 0.265 96 N C -0.968 174.369 175.510 -0.288 0.000 1.100 96 N CA 0.182 53.004 53.050 -0.380 0.000 0.961 96 N CB -0.108 38.291 38.487 -0.148 0.000 1.075 96 N HN 0.261 nan 8.380 nan 0.000 0.478 97 E N 0.610 120.647 120.200 -0.271 0.000 7.494 97 E HA -0.158 4.192 4.350 0.000 0.000 0.356 97 E C -1.101 175.386 176.600 -0.187 0.000 0.670 97 E CA 0.133 56.424 56.400 -0.181 0.000 1.219 97 E CB -0.776 28.858 29.700 -0.110 0.000 0.933 97 E HN 0.343 nan 8.360 nan 0.000 0.264 98 V N 5.141 124.981 119.914 -0.125 0.000 2.479 98 V HA 0.086 4.206 4.120 0.000 0.000 0.281 98 V C -1.118 175.007 176.094 0.051 0.000 1.031 98 V CA -0.091 62.173 62.300 -0.060 0.000 1.038 98 V CB 0.683 32.582 31.823 0.126 0.000 0.981 98 V HN 0.510 nan 8.190 nan 0.000 0.478 99 P HA 0.409 nan 4.420 nan 0.000 0.276 99 P C -0.363 176.925 177.300 -0.020 0.000 1.585 99 P CA -0.561 62.668 63.100 0.216 0.000 1.162 99 P CB 0.181 32.064 31.700 0.305 0.000 1.556 100 L N 0.060 121.083 121.223 -0.333 0.000 3.634 100 L HA -0.163 4.177 4.340 0.000 0.000 0.647 100 L C 0.297 177.021 176.870 -0.244 0.000 1.199 100 L CA 0.880 55.415 54.840 -0.508 0.000 1.027 100 L CB -2.610 38.784 42.059 -1.107 0.000 1.511 100 L HN 0.212 nan 8.230 nan 0.000 0.855 101 T N -1.677 112.779 114.554 -0.164 0.000 2.788 101 T HA 0.660 5.010 4.350 0.000 0.000 0.287 101 T C -0.087 174.561 174.700 -0.087 0.000 1.007 101 T CA -0.501 61.583 62.100 -0.026 0.000 1.005 101 T CB 1.312 70.180 68.868 -0.001 0.000 1.012 101 T HN 0.132 nan 8.240 nan 0.000 0.530 102 F N -0.554 119.411 119.950 0.024 0.000 2.581 102 F HA 0.588 5.115 4.527 0.000 0.000 0.311 102 F C 0.762 176.602 175.800 0.067 0.000 1.113 102 F CA -0.783 57.240 58.000 0.039 0.000 0.935 102 F CB 1.977 41.004 39.000 0.044 0.000 1.232 102 F HN 0.957 nan 8.300 nan 0.000 0.445 103 G N 0.664 109.653 108.800 0.316 0.000 2.616 103 G HA2 0.431 4.391 3.960 0.000 0.000 0.268 103 G HA3 0.431 4.391 3.960 0.000 0.000 0.268 103 G C 0.640 175.728 174.900 0.314 0.000 1.213 103 G CA -0.061 45.178 45.100 0.233 0.000 0.926 103 G HN 0.896 nan 8.290 nan 0.000 0.523 104 A N -1.096 121.857 122.820 0.222 0.000 2.168 104 A HA 0.510 4.830 4.320 0.000 0.000 0.215 104 A C 1.539 179.241 177.584 0.198 0.000 1.152 104 A CA 1.535 53.697 52.037 0.207 0.000 0.716 104 A CB -0.942 18.132 19.000 0.124 0.000 0.794 104 A HN 2.574 nan 8.150 nan 0.000 0.465 105 G N -1.785 107.054 108.800 0.064 0.000 2.699 105 G HA2 0.270 4.231 3.960 0.000 0.000 0.686 105 G HA3 0.270 4.231 3.960 0.000 0.000 0.686 105 G C -0.227 174.576 174.900 -0.163 0.000 1.301 105 G CA -0.078 44.728 45.100 -0.490 0.000 0.816 105 G HN 1.750 nan 8.290 nan 0.000 0.595 106 T N -2.096 112.391 114.554 -0.111 0.000 2.937 106 T HA 0.641 4.991 4.350 0.000 0.000 0.297 106 T C -0.411 174.315 174.700 0.044 0.000 0.991 106 T CA -0.672 61.441 62.100 0.021 0.000 0.990 106 T CB 1.986 70.914 68.868 0.100 0.000 0.991 106 T HN 0.938 nan 8.240 nan 0.000 0.440 107 K N 3.685 124.104 120.400 0.032 0.000 2.316 107 K HA 0.460 4.780 4.320 0.000 0.000 0.289 107 K C -0.686 175.988 176.600 0.124 0.000 1.070 107 K CA -1.159 55.168 56.287 0.066 0.000 0.928 107 K CB -0.011 32.513 32.500 0.039 0.000 1.039 107 K HN 0.781 nan 8.250 nan 0.000 0.480 108 L N 4.222 125.559 121.223 0.190 0.000 2.307 108 L HA 0.482 4.822 4.340 0.000 0.000 0.282 108 L C -0.816 176.164 176.870 0.182 0.000 1.051 108 L CA -0.016 54.930 54.840 0.177 0.000 0.804 108 L CB 0.843 43.024 42.059 0.203 0.000 1.197 108 L HN 0.759 nan 8.230 nan 0.000 0.431 109 D N 4.589 125.102 120.400 0.188 0.000 2.570 109 D HA 0.375 5.015 4.640 0.000 0.000 0.244 109 D C -1.123 175.299 176.300 0.203 0.000 1.178 109 D CA -0.453 53.688 54.000 0.236 0.000 0.881 109 D CB 2.444 43.512 40.800 0.446 0.000 1.453 109 D HN 0.390 nan 8.370 nan 0.000 0.447 110 L N 1.332 122.640 121.223 0.142 0.000 2.272 110 L HA 0.306 4.646 4.340 0.000 0.000 0.289 110 L C 0.500 177.222 176.870 -0.246 0.000 1.032 110 L CA -0.541 54.295 54.840 -0.007 0.000 0.810 110 L CB 1.206 43.201 42.059 -0.107 0.000 1.205 110 L HN 0.079 nan 8.230 nan 0.000 0.422 111 K N 4.767 125.072 120.400 -0.160 0.000 2.383 111 K HA 0.204 4.524 4.320 0.000 0.000 0.286 111 K C -0.337 175.924 176.600 -0.565 0.000 1.051 111 K CA -0.328 55.767 56.287 -0.319 0.000 0.974 111 K CB 0.491 33.021 32.500 0.050 0.000 0.968 111 K HN 0.588 nan 8.250 nan 0.000 0.475 112 R N 2.637 122.488 120.500 -1.082 0.000 2.561 112 R HA 0.497 4.837 4.340 0.000 0.000 0.297 112 R C -0.694 175.447 176.300 -0.266 0.000 0.969 112 R CA -0.792 54.978 56.100 -0.551 0.000 0.879 112 R CB 1.469 31.451 30.300 -0.529 0.000 1.178 112 R HN 0.489 nan 8.270 nan 0.000 0.445 113 A N 2.684 125.371 122.820 -0.221 0.000 2.671 113 A HA -0.096 4.224 4.320 0.000 0.000 0.227 113 A C -0.289 177.338 177.584 0.072 0.000 1.122 113 A CA 0.697 52.704 52.037 -0.050 0.000 0.846 113 A CB -0.212 18.778 19.000 -0.017 0.000 1.001 113 A HN 0.850 nan 8.150 nan 0.000 0.506 114 D N 0.286 120.814 120.400 0.212 0.000 2.443 114 D HA 0.442 5.082 4.640 0.000 0.000 0.239 114 D C 0.149 176.607 176.300 0.263 0.000 1.136 114 D CA 1.642 55.847 54.000 0.342 0.000 0.879 114 D CB 0.883 41.851 40.800 0.280 0.000 1.195 114 D HN 0.887 nan 8.370 nan 0.000 0.443 115 A N 0.901 123.915 122.820 0.324 0.000 2.437 115 A HA 0.639 4.960 4.320 0.000 0.000 0.293 115 A C -0.570 177.126 177.584 0.186 0.000 1.038 115 A CA -0.698 51.469 52.037 0.217 0.000 0.708 115 A CB 1.510 20.625 19.000 0.192 0.000 1.251 115 A HN 0.553 nan 8.150 nan 0.000 0.409 116 A N 3.561 126.439 122.820 0.097 0.000 2.302 116 A HA 0.867 5.188 4.320 0.000 0.000 0.285 116 A C -2.342 175.220 177.584 -0.036 0.000 1.105 116 A CA -1.630 50.381 52.037 -0.043 0.000 0.816 116 A CB 0.030 19.047 19.000 0.028 0.000 1.067 116 A HN 0.627 nan 8.150 nan 0.000 0.489 117 P HA 0.172 nan 4.420 nan 0.000 0.275 117 P C -0.350 176.951 177.300 0.001 0.000 1.227 117 P CA 0.120 63.191 63.100 -0.047 0.000 0.781 117 P CB 0.718 32.240 31.700 -0.297 0.000 0.906 118 T N 2.204 116.798 114.554 0.066 0.000 2.832 118 T HA 0.267 4.617 4.350 0.000 0.000 0.296 118 T C 0.024 174.763 174.700 0.065 0.000 0.968 118 T CA -0.121 62.017 62.100 0.064 0.000 1.107 118 T CB 0.207 69.131 68.868 0.094 0.000 0.916 118 T HN 0.124 nan 8.240 nan 0.000 0.517 119 V N 3.919 123.856 119.914 0.039 0.000 2.378 119 V HA 0.484 4.604 4.120 0.000 0.000 0.288 119 V C -0.056 176.071 176.094 0.054 0.000 1.016 119 V CA -0.814 61.499 62.300 0.023 0.000 0.840 119 V CB 1.508 33.306 31.823 -0.041 0.000 0.994 119 V HN 0.904 nan 8.190 nan 0.000 0.431 120 S N 5.432 121.214 115.700 0.137 0.000 2.482 120 S HA 0.737 5.207 4.470 0.000 0.000 0.303 120 S C -0.500 174.108 174.600 0.012 0.000 1.091 120 S CA -0.453 57.813 58.200 0.110 0.000 1.057 120 S CB 2.071 65.536 63.200 0.442 0.000 1.031 120 S HN 0.703 nan 8.310 nan 0.000 0.485 121 I N 2.590 123.033 120.570 -0.211 0.000 2.530 121 I HA 0.613 4.783 4.170 0.000 0.000 0.297 121 I C -1.786 173.993 176.117 -0.563 0.000 1.011 121 I CA -1.040 60.151 61.300 -0.182 0.000 1.107 121 I CB 0.959 38.918 38.000 -0.067 0.000 1.285 121 I HN 0.513 nan 8.210 nan 0.000 0.436 122 F N 7.086 126.894 119.950 -0.237 0.000 2.520 122 F HA 0.571 5.098 4.527 0.000 0.000 0.322 122 F C -2.163 173.331 175.800 -0.509 0.000 1.103 122 F CA -2.083 55.743 58.000 -0.290 0.000 0.926 122 F CB 1.333 40.252 39.000 -0.135 0.000 1.154 122 F HN 0.280 nan 8.300 nan 0.000 0.453 123 P HA 0.082 nan 4.420 nan 0.000 0.274 123 P C -2.548 174.637 177.300 -0.192 0.000 1.264 123 P CA -0.718 62.108 63.100 -0.456 0.000 0.795 123 P CB -0.133 31.403 31.700 -0.273 0.000 1.064 124 P HA 0.056 nan 4.420 nan 0.000 0.277 124 P C -0.576 176.628 177.300 -0.161 0.000 1.240 124 P CA -0.048 62.888 63.100 -0.275 0.000 0.798 124 P CB 0.430 31.839 31.700 -0.484 0.000 0.979 125 S N 0.689 116.299 115.700 -0.151 0.000 2.585 125 S HA 0.077 4.547 4.470 0.000 0.000 0.273 125 S C 1.572 176.124 174.600 -0.080 0.000 1.339 125 S CA -0.139 58.029 58.200 -0.054 0.000 1.028 125 S CB -0.133 63.076 63.200 0.015 0.000 0.906 125 S HN 0.523 nan 8.310 nan 0.000 0.528 126 S N 1.099 116.800 115.700 0.001 0.000 2.383 126 S HA -0.242 4.228 4.470 0.000 0.000 0.229 126 S C 1.649 176.246 174.600 -0.004 0.000 1.030 126 S CA 1.240 59.448 58.200 0.013 0.000 1.002 126 S CB -0.874 62.356 63.200 0.050 0.000 0.829 126 S HN 0.945 nan 8.310 nan 0.000 0.467 127 E N 1.319 121.529 120.200 0.017 0.000 2.152 127 E HA -0.159 4.191 4.350 0.000 0.000 0.192 127 E C 2.260 178.823 176.600 -0.061 0.000 0.983 127 E CA 0.773 57.202 56.400 0.049 0.000 0.818 127 E CB -0.426 29.372 29.700 0.164 0.000 0.758 127 E HN 0.623 nan 8.360 nan 0.000 0.467 128 Q N 1.028 120.566 119.800 -0.436 0.000 2.096 128 Q HA -0.156 4.185 4.340 0.000 0.000 0.204 128 Q C 2.369 178.179 176.000 -0.316 0.000 0.982 128 Q CA 1.264 56.570 55.803 -0.828 0.000 0.850 128 Q CB -0.034 27.968 28.738 -1.227 0.000 0.901 128 Q HN 0.420 nan 8.270 nan 0.000 0.422 129 L N -0.103 120.991 121.223 -0.215 0.000 1.989 129 L HA -0.224 4.116 4.340 0.000 0.000 0.211 129 L C 2.517 179.370 176.870 -0.029 0.000 1.071 129 L CA 1.811 56.597 54.840 -0.090 0.000 0.749 129 L CB -0.931 41.109 42.059 -0.031 0.000 0.890 129 L HN 0.300 nan 8.230 nan 0.000 0.431 130 T N -0.639 113.908 114.554 -0.012 0.000 2.685 130 T HA -0.200 4.150 4.350 0.000 0.000 0.268 130 T C 1.703 176.418 174.700 0.026 0.000 1.034 130 T CA 1.803 63.916 62.100 0.021 0.000 1.149 130 T CB -0.236 68.654 68.868 0.037 0.000 0.860 130 T HN 0.274 nan 8.240 nan 0.000 0.449 131 S N 0.172 115.887 115.700 0.026 0.000 2.803 131 S HA 0.334 4.804 4.470 0.000 0.000 0.226 131 S C 1.724 176.339 174.600 0.024 0.000 0.962 131 S CA 0.483 58.710 58.200 0.046 0.000 0.968 131 S CB -0.436 62.824 63.200 0.100 0.000 0.786 131 S HN 0.806 nan 8.310 nan 0.000 0.527 132 G N 0.445 109.251 108.800 0.011 0.000 2.176 132 G HA2 -0.155 3.805 3.960 0.000 0.000 0.253 132 G HA3 -0.155 3.805 3.960 0.000 0.000 0.253 132 G C 0.221 175.120 174.900 -0.002 0.000 0.979 132 G CA -0.195 44.913 45.100 0.013 0.000 0.641 132 G HN 0.891 nan 8.290 nan 0.000 0.530 133 G N -1.270 107.503 108.800 -0.045 0.000 2.816 133 G HA2 0.994 4.954 3.960 0.000 0.000 0.288 133 G HA3 0.994 4.954 3.960 0.000 0.000 0.288 133 G C -0.670 174.127 174.900 -0.171 0.000 1.334 133 G CA 0.110 45.163 45.100 -0.077 0.000 0.978 133 G HN 1.745 nan 8.290 nan 0.000 0.493 134 A N -0.483 122.210 122.820 -0.211 0.000 2.491 134 A HA 0.747 5.067 4.320 0.000 0.000 0.293 134 A C -0.719 176.677 177.584 -0.314 0.000 1.047 134 A CA -0.349 51.461 52.037 -0.379 0.000 0.735 134 A CB 1.595 20.210 19.000 -0.641 0.000 1.281 134 A HN 0.934 nan 8.150 nan 0.000 0.398 135 S N 0.401 115.915 115.700 -0.309 0.000 2.503 135 S HA 0.688 5.158 4.470 0.000 0.000 0.301 135 S C -0.732 173.723 174.600 -0.241 0.000 1.087 135 S CA -0.378 57.681 58.200 -0.235 0.000 1.042 135 S CB 1.514 64.620 63.200 -0.157 0.000 1.043 135 S HN 0.836 nan 8.310 nan 0.000 0.489 136 V N 4.222 124.011 119.914 -0.209 0.000 2.384 136 V HA 0.536 4.656 4.120 0.000 0.000 0.287 136 V C -0.163 175.916 176.094 -0.024 0.000 1.020 136 V CA -0.635 61.624 62.300 -0.067 0.000 0.850 136 V CB 1.434 33.308 31.823 0.086 0.000 0.987 136 V HN 0.655 nan 8.190 nan 0.000 0.436 137 V N 5.499 125.433 119.914 0.034 0.000 2.513 137 V HA 0.704 4.824 4.120 0.000 0.000 0.299 137 V C -0.331 175.789 176.094 0.042 0.000 1.035 137 V CA -0.303 61.977 62.300 -0.034 0.000 0.889 137 V CB 1.451 33.108 31.823 -0.277 0.000 0.988 137 V HN 0.993 nan 8.190 nan 0.000 0.440 138 c N 6.421 125.040 118.600 0.031 0.000 2.399 138 c HA 0.865 5.435 4.570 0.000 0.000 0.348 138 c C -0.779 173.112 174.090 -0.332 0.000 1.183 138 c CA -0.486 55.812 56.329 -0.051 0.000 2.023 138 c CB 1.080 43.575 42.510 -0.025 0.000 2.361 138 c HN 0.861 nan 8.230 nan 0.000 0.521 139 F N 3.392 123.396 119.950 0.090 0.000 2.540 139 F HA 0.717 5.244 4.527 0.000 0.000 0.317 139 F C -0.429 175.362 175.800 -0.015 0.000 1.104 139 F CA -0.782 57.238 58.000 0.033 0.000 0.913 139 F CB 1.627 40.736 39.000 0.183 0.000 1.170 139 F HN 0.262 nan 8.300 nan 0.000 0.450 140 L N 4.620 125.917 121.223 0.123 0.000 2.427 140 L HA 0.451 4.791 4.340 0.000 0.000 0.264 140 L C -0.683 176.291 176.870 0.173 0.000 0.989 140 L CA -0.333 54.514 54.840 0.011 0.000 0.865 140 L CB 1.000 42.928 42.059 -0.219 0.000 1.209 140 L HN 0.456 nan 8.230 nan 0.000 0.430 141 N N 1.930 120.764 118.700 0.223 0.000 2.384 141 N HA 0.376 5.116 4.740 0.000 0.000 0.301 141 N C -0.582 175.108 175.510 0.299 0.000 1.133 141 N CA -0.881 52.312 53.050 0.238 0.000 0.853 141 N CB 1.645 40.244 38.487 0.187 0.000 1.241 141 N HN 0.451 nan 8.380 nan 0.000 0.502 142 N N 0.143 118.976 118.700 0.221 0.000 2.573 142 N HA -0.214 4.526 4.740 0.000 0.000 0.280 142 N C -1.414 174.235 175.510 0.231 0.000 1.187 142 N CA 0.817 53.972 53.050 0.175 0.000 0.717 142 N CB -1.337 37.254 38.487 0.175 0.000 0.899 142 N HN 0.466 nan 8.380 nan 0.000 0.546 143 F N -1.353 118.679 119.950 0.137 0.000 2.650 143 F HA 0.852 5.379 4.527 0.000 0.000 0.320 143 F C -0.912 175.088 175.800 0.333 0.000 1.091 143 F CA -1.453 56.608 58.000 0.103 0.000 0.962 143 F CB 1.467 40.385 39.000 -0.136 0.000 1.363 143 F HN 0.040 nan 8.300 nan 0.000 0.482 144 Y N 1.789 122.327 120.300 0.396 0.000 2.424 144 Y HA 0.496 5.046 4.550 0.000 0.000 0.323 144 Y C -3.108 173.113 175.900 0.535 0.000 1.174 144 Y CA -2.066 56.270 58.100 0.394 0.000 1.060 144 Y CB 2.398 40.972 38.460 0.190 0.000 1.314 144 Y HN 0.570 nan 8.280 nan 0.000 0.439 145 P HA 0.124 nan 4.420 nan 0.000 0.276 145 P C -0.112 177.212 177.300 0.040 0.000 1.244 145 P CA -0.258 62.558 63.100 -0.474 0.000 0.801 145 P CB 1.647 33.158 31.700 -0.315 0.000 1.006 146 K N 0.729 121.011 120.400 -0.197 0.000 2.362 146 K HA -0.124 4.196 4.320 0.000 0.000 0.200 146 K C -0.126 176.594 176.600 0.201 0.000 1.046 146 K CA 0.846 57.054 56.287 -0.132 0.000 0.952 146 K CB -0.505 31.418 32.500 -0.961 0.000 0.753 146 K HN 0.584 nan 8.250 nan 0.000 0.466 147 D N 0.969 121.401 120.400 0.054 0.000 2.344 147 D HA 0.141 4.781 4.640 0.000 0.000 0.253 147 D C -0.203 176.188 176.300 0.151 0.000 1.255 147 D CA -0.184 53.858 54.000 0.070 0.000 0.894 147 D CB 0.538 41.314 40.800 -0.040 0.000 1.067 147 D HN 0.113 nan 8.370 nan 0.000 0.492 148 I N 1.308 122.046 120.570 0.280 0.000 2.957 148 I HA 0.437 4.607 4.170 0.000 0.000 0.310 148 I C -1.387 174.816 176.117 0.142 0.000 1.063 148 I CA -1.182 60.219 61.300 0.169 0.000 1.033 148 I CB 2.060 40.047 38.000 -0.022 0.000 1.230 148 I HN 0.453 nan 8.210 nan 0.000 0.447 149 N N 4.776 123.506 118.700 0.051 0.000 2.540 149 N HA 0.327 5.067 4.740 0.000 0.000 0.275 149 N C -1.800 173.695 175.510 -0.025 0.000 1.053 149 N CA -0.338 52.738 53.050 0.044 0.000 0.876 149 N CB 2.168 40.675 38.487 0.034 0.000 1.284 149 N HN 0.392 nan 8.380 nan 0.000 0.518 150 V N 2.935 122.823 119.914 -0.043 0.000 2.837 150 V HA 0.537 4.657 4.120 0.000 0.000 0.310 150 V C -0.488 175.552 176.094 -0.090 0.000 1.059 150 V CA -0.089 62.135 62.300 -0.126 0.000 1.004 150 V CB 1.666 33.379 31.823 -0.185 0.000 1.045 150 V HN 0.604 nan 8.190 nan 0.000 0.465 151 K N 3.205 123.479 120.400 -0.211 0.000 2.502 151 K HA 0.474 4.795 4.320 0.000 0.000 0.257 151 K C -2.133 174.283 176.600 -0.306 0.000 0.938 151 K CA -0.584 55.635 56.287 -0.113 0.000 0.819 151 K CB 2.021 34.476 32.500 -0.076 0.000 1.333 151 K HN 0.676 nan 8.250 nan 0.000 0.434 152 W N 1.693 122.987 121.300 -0.010 0.000 2.666 152 W HA 0.491 5.151 4.660 0.000 0.000 0.334 152 W C -0.408 176.095 176.519 -0.027 0.000 1.051 152 W CA -0.452 56.891 57.345 -0.003 0.000 1.224 152 W CB 1.718 31.184 29.460 0.010 0.000 1.405 152 W HN 0.229 nan 8.180 nan 0.000 0.513 153 K N 2.669 123.184 120.400 0.192 0.000 2.435 153 K HA 0.750 5.070 4.320 0.000 0.000 0.251 153 K C -1.592 175.019 176.600 0.017 0.000 0.954 153 K CA -0.932 55.383 56.287 0.047 0.000 0.820 153 K CB 2.218 34.704 32.500 -0.023 0.000 1.292 153 K HN 0.500 nan 8.250 nan 0.000 0.436 154 I N 0.843 121.317 120.570 -0.160 0.000 2.622 154 I HA 0.241 4.411 4.170 0.000 0.000 0.283 154 I C -1.405 174.497 176.117 -0.360 0.000 1.202 154 I CA -0.076 60.956 61.300 -0.448 0.000 1.075 154 I CB 1.139 38.812 38.000 -0.545 0.000 1.274 154 I HN 0.780 nan 8.210 nan 0.000 0.450 155 D N 5.373 125.583 120.400 -0.317 0.000 2.870 155 D HA -0.149 4.491 4.640 0.000 0.000 0.228 155 D C 1.090 177.327 176.300 -0.105 0.000 1.147 155 D CA 2.067 55.967 54.000 -0.167 0.000 0.757 155 D CB -0.820 39.934 40.800 -0.076 0.000 1.091 155 D HN 1.340 nan 8.370 nan 0.000 0.429 156 G N -1.745 106.993 108.800 -0.104 0.000 2.336 156 G HA2 -0.332 3.628 3.960 0.000 0.000 0.233 156 G HA3 -0.332 3.628 3.960 0.000 0.000 0.233 156 G C 0.512 175.378 174.900 -0.057 0.000 1.053 156 G CA 0.123 45.184 45.100 -0.065 0.000 0.625 156 G HN 0.652 nan 8.290 nan 0.000 0.511 157 S N 1.907 117.566 115.700 -0.069 0.000 2.531 157 S HA 0.426 4.896 4.470 0.000 0.000 0.279 157 S C 0.415 174.987 174.600 -0.047 0.000 1.305 157 S CA -0.220 57.949 58.200 -0.053 0.000 1.058 157 S CB 1.735 64.899 63.200 -0.060 0.000 0.899 157 S HN 0.522 nan 8.310 nan 0.000 0.493 158 E N 1.056 121.245 120.200 -0.017 0.000 2.425 158 E HA 0.171 4.521 4.350 0.000 0.000 0.258 158 E C 0.035 176.649 176.600 0.023 0.000 1.151 158 E CA 0.007 56.415 56.400 0.012 0.000 0.958 158 E CB 0.446 30.156 29.700 0.016 0.000 0.968 158 E HN 0.359 nan 8.360 nan 0.000 0.451 159 R N 0.939 121.484 120.500 0.075 0.000 2.548 159 R HA 0.048 4.388 4.340 0.000 0.000 0.280 159 R C 0.016 176.372 176.300 0.094 0.000 1.061 159 R CA -0.284 55.858 56.100 0.070 0.000 0.915 159 R CB 0.874 31.221 30.300 0.079 0.000 1.210 159 R HN 0.488 nan 8.270 nan 0.000 0.442 160 Q N 2.152 121.978 119.800 0.043 0.000 2.477 160 Q HA 0.196 4.536 4.340 0.000 0.000 0.252 160 Q C -0.693 175.312 176.000 0.009 0.000 0.869 160 Q CA 0.604 56.432 55.803 0.042 0.000 0.969 160 Q CB 0.032 28.790 28.738 0.034 0.000 1.144 160 Q HN 0.617 nan 8.270 nan 0.000 0.577 161 N N 1.037 119.730 118.700 -0.011 0.000 2.444 161 N HA 0.459 5.199 4.740 0.000 0.000 0.271 161 N C -0.075 175.396 175.510 -0.065 0.000 1.069 161 N CA 0.350 53.384 53.050 -0.026 0.000 0.965 161 N CB 1.020 39.496 38.487 -0.018 0.000 1.092 161 N HN 0.491 nan 8.380 nan 0.000 0.476 162 G N 0.687 109.446 108.800 -0.069 0.000 2.141 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.195 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.195 162 G C -0.463 174.342 174.900 -0.158 0.000 1.012 162 G CA -0.598 44.442 45.100 -0.100 0.000 0.696 162 G HN 0.437 nan 8.290 nan 0.000 0.508 163 V N 0.914 120.749 119.914 -0.131 0.000 2.347 163 V HA 0.684 4.804 4.120 0.000 0.000 0.280 163 V C 0.025 176.091 176.094 -0.047 0.000 1.021 163 V CA -0.799 61.411 62.300 -0.149 0.000 0.847 163 V CB 1.479 33.246 31.823 -0.093 0.000 0.990 163 V HN 0.247 nan 8.190 nan 0.000 0.444 164 L N 5.536 126.723 121.223 -0.059 0.000 2.305 164 L HA 0.575 4.915 4.340 0.000 0.000 0.284 164 L C -0.160 176.706 176.870 -0.006 0.000 1.013 164 L CA 0.084 54.918 54.840 -0.011 0.000 0.819 164 L CB 1.525 43.573 42.059 -0.018 0.000 1.227 164 L HN 0.593 nan 8.230 nan 0.000 0.417 165 N N 1.134 119.855 118.700 0.035 0.000 2.292 165 N HA 0.828 5.568 4.740 0.000 0.000 0.303 165 N C -1.283 174.267 175.510 0.067 0.000 1.140 165 N CA -0.547 52.493 53.050 -0.017 0.000 0.788 165 N CB 2.178 40.675 38.487 0.017 0.000 1.361 165 N HN 0.446 nan 8.380 nan 0.000 0.489 166 S N 0.450 116.135 115.700 -0.024 0.000 2.542 166 S HA 0.520 4.990 4.470 0.000 0.000 0.276 166 S C -2.121 172.561 174.600 0.138 0.000 1.148 166 S CA -0.738 57.585 58.200 0.205 0.000 0.886 166 S CB 0.595 63.910 63.200 0.193 0.000 1.109 166 S HN 0.472 nan 8.310 nan 0.000 0.458 167 W N 3.136 124.542 121.300 0.177 0.000 2.702 167 W HA 0.372 5.033 4.660 0.000 0.000 0.331 167 W C -0.044 176.669 176.519 0.323 0.000 1.049 167 W CA -0.726 56.763 57.345 0.239 0.000 1.230 167 W CB 2.135 31.696 29.460 0.167 0.000 1.408 167 W HN 0.837 nan 8.180 nan 0.000 0.492 168 T N -0.383 114.550 114.554 0.632 0.000 2.897 168 T HA 0.090 4.440 4.350 0.000 0.000 0.294 168 T C 0.162 175.120 174.700 0.430 0.000 1.004 168 T CA -0.577 61.791 62.100 0.445 0.000 1.106 168 T CB 1.711 70.760 68.868 0.301 0.000 0.949 168 T HN 0.208 nan 8.240 nan 0.000 0.520 169 D N 1.051 121.642 120.400 0.318 0.000 2.352 169 D HA 0.002 4.642 4.640 0.000 0.000 0.238 169 D C 0.526 176.990 176.300 0.274 0.000 1.286 169 D CA -0.020 54.169 54.000 0.314 0.000 0.923 169 D CB 0.539 41.456 40.800 0.194 0.000 1.146 169 D HN 0.665 nan 8.370 nan 0.000 0.471 170 Q N 0.679 120.588 119.800 0.183 0.000 2.315 170 Q HA -0.046 4.294 4.340 0.000 0.000 0.289 170 Q C -0.336 175.607 176.000 -0.095 0.000 1.044 170 Q CA 0.252 55.916 55.803 -0.232 0.000 0.920 170 Q CB 0.609 29.227 28.738 -0.199 0.000 1.214 170 Q HN 0.313 nan 8.270 nan 0.000 0.392 171 D N 1.941 122.252 120.400 -0.148 0.000 2.277 171 D HA 0.077 4.717 4.640 0.000 0.000 0.249 171 D C -1.054 175.210 176.300 -0.061 0.000 1.134 171 D CA -0.121 53.845 54.000 -0.057 0.000 0.863 171 D CB 0.999 41.786 40.800 -0.022 0.000 1.143 171 D HN 0.379 nan 8.370 nan 0.000 0.458 172 S N 4.207 119.888 115.700 -0.031 0.000 2.485 172 S HA 0.217 4.687 4.470 0.000 0.000 0.312 172 S C 0.655 175.238 174.600 -0.029 0.000 1.102 172 S CA -0.332 57.851 58.200 -0.028 0.000 1.066 172 S CB 1.122 64.315 63.200 -0.012 0.000 1.102 172 S HN 0.615 nan 8.310 nan 0.000 0.519 173 K N 1.096 121.473 120.400 -0.038 0.000 2.442 173 K HA -0.056 4.264 4.320 0.000 0.000 0.207 173 K C -0.880 175.693 176.600 -0.046 0.000 2.678 173 K CA 0.487 56.752 56.287 -0.037 0.000 1.378 173 K CB -0.233 32.247 32.500 -0.034 0.000 2.933 173 K HN 0.556 nan 8.250 nan 0.000 0.377 174 D N 0.426 120.795 120.400 -0.052 0.000 2.650 174 D HA 0.159 4.799 4.640 0.000 0.000 0.265 174 D C -0.632 175.613 176.300 -0.093 0.000 1.339 174 D CA 0.080 54.045 54.000 -0.059 0.000 0.816 174 D CB 0.779 41.560 40.800 -0.031 0.000 1.091 174 D HN 0.075 nan 8.370 nan 0.000 0.483 175 S N 0.256 115.880 115.700 -0.125 0.000 3.350 175 S HA -0.189 4.281 4.470 0.000 0.000 0.386 175 S C 0.580 175.039 174.600 -0.235 0.000 0.994 175 S CA 1.332 59.414 58.200 -0.197 0.000 1.164 175 S CB -1.970 61.104 63.200 -0.210 0.000 0.898 175 S HN 0.779 nan 8.310 nan 0.000 0.468 176 T N -1.420 113.012 114.554 -0.203 0.000 2.952 176 T HA 0.750 5.100 4.350 0.000 0.000 0.286 176 T C -0.267 174.190 174.700 -0.405 0.000 1.024 176 T CA -0.774 61.218 62.100 -0.179 0.000 1.029 176 T CB 1.011 69.865 68.868 -0.024 0.000 1.094 176 T HN 0.149 nan 8.240 nan 0.000 0.515 177 Y N -0.577 119.573 120.300 -0.251 0.000 2.602 177 Y HA 0.727 5.277 4.550 0.000 0.000 0.330 177 Y C 0.741 176.402 175.900 -0.398 0.000 1.114 177 Y CA -0.811 57.097 58.100 -0.321 0.000 1.182 177 Y CB 2.274 40.467 38.460 -0.445 0.000 1.305 177 Y HN 0.826 nan 8.280 nan 0.000 0.502 178 S N 0.818 116.601 115.700 0.139 0.000 2.794 178 S HA 0.868 5.338 4.470 0.000 0.000 0.299 178 S C -1.254 173.593 174.600 0.411 0.000 1.179 178 S CA -0.968 57.422 58.200 0.316 0.000 0.838 178 S CB 2.318 65.517 63.200 -0.002 0.000 1.206 178 S HN 0.619 nan 8.310 nan 0.000 0.523 179 M N -0.471 119.191 119.600 0.103 0.000 2.822 179 M HA 0.602 5.082 4.480 0.000 0.000 0.275 179 M C -1.608 174.175 176.300 -0.862 0.000 1.084 179 M CA -0.707 54.279 55.300 -0.522 0.000 0.814 179 M CB 1.397 33.420 32.600 -0.960 0.000 1.693 179 M HN 0.546 nan 8.290 nan 0.000 0.531 180 S N 0.574 115.691 115.700 -0.972 0.000 2.621 180 S HA 0.884 5.354 4.470 0.000 0.000 0.302 180 S C -0.703 173.670 174.600 -0.379 0.000 1.093 180 S CA -0.718 57.104 58.200 -0.629 0.000 1.017 180 S CB 1.917 64.758 63.200 -0.599 0.000 1.077 180 S HN 0.903 nan 8.310 nan 0.000 0.517 181 S N 0.625 116.191 115.700 -0.224 0.000 2.594 181 S HA 0.697 5.167 4.470 0.000 0.000 0.296 181 S C -1.305 173.348 174.600 0.087 0.000 1.124 181 S CA -0.470 57.742 58.200 0.021 0.000 1.011 181 S CB 0.848 64.135 63.200 0.145 0.000 1.016 181 S HN 0.797 nan 8.310 nan 0.000 0.485 182 T N 5.182 119.710 114.554 -0.043 0.000 2.881 182 T HA 0.418 4.768 4.350 0.000 0.000 0.291 182 T C -0.783 173.660 174.700 -0.429 0.000 0.990 182 T CA -0.493 61.492 62.100 -0.193 0.000 0.976 182 T CB 1.031 69.816 68.868 -0.138 0.000 0.970 182 T HN 0.591 nan 8.240 nan 0.000 0.438 183 L N 3.001 123.757 121.223 -0.778 0.000 2.275 183 L HA 0.523 4.863 4.340 0.000 0.000 0.288 183 L C -0.139 176.490 176.870 -0.401 0.000 1.046 183 L CA -0.248 54.121 54.840 -0.786 0.000 0.805 183 L CB 1.166 42.578 42.059 -1.080 0.000 1.193 183 L HN 0.653 nan 8.230 nan 0.000 0.426 184 T N 4.911 119.314 114.554 -0.252 0.000 2.807 184 T HA 0.644 4.994 4.350 0.000 0.000 0.279 184 T C -0.525 174.111 174.700 -0.108 0.000 0.993 184 T CA -0.341 61.662 62.100 -0.162 0.000 0.970 184 T CB 1.629 70.427 68.868 -0.116 0.000 0.950 184 T HN 0.204 nan 8.240 nan 0.000 0.441 185 L N 2.050 123.232 121.223 -0.070 0.000 2.257 185 L HA 0.675 5.015 4.340 0.000 0.000 0.257 185 L C 0.748 177.628 176.870 0.018 0.000 1.033 185 L CA -0.785 54.064 54.840 0.015 0.000 0.835 185 L CB 1.977 44.117 42.059 0.136 0.000 1.398 185 L HN 0.735 nan 8.230 nan 0.000 0.429 186 T N -3.231 111.359 114.554 0.061 0.000 2.874 186 T HA 0.260 4.610 4.350 0.000 0.000 0.281 186 T C 0.858 175.621 174.700 0.106 0.000 0.994 186 T CA -0.582 61.550 62.100 0.055 0.000 1.015 186 T CB 1.046 69.945 68.868 0.051 0.000 1.028 186 T HN 0.595 nan 8.240 nan 0.000 0.523 187 K N 0.397 120.848 120.400 0.085 0.000 2.097 187 K HA -0.172 4.148 4.320 0.000 0.000 0.206 187 K C 1.552 178.252 176.600 0.166 0.000 1.049 187 K CA 1.723 58.096 56.287 0.143 0.000 0.933 187 K CB -0.182 32.371 32.500 0.088 0.000 0.717 187 K HN 0.633 nan 8.250 nan 0.000 0.442 188 D N 0.360 120.821 120.400 0.103 0.000 2.123 188 D HA -0.166 4.474 4.640 0.000 0.000 0.200 188 D C 1.764 178.109 176.300 0.074 0.000 0.976 188 D CA 1.480 55.524 54.000 0.073 0.000 0.831 188 D CB 0.119 40.945 40.800 0.044 0.000 0.974 188 D HN 0.573 nan 8.370 nan 0.000 0.469 189 E N 0.050 120.317 120.200 0.111 0.000 2.285 189 E HA -0.179 4.171 4.350 0.000 0.000 0.194 189 E C 2.084 178.830 176.600 0.243 0.000 0.997 189 E CA 0.314 56.797 56.400 0.139 0.000 0.845 189 E CB -0.463 29.325 29.700 0.146 0.000 0.782 189 E HN 0.275 nan 8.360 nan 0.000 0.491 190 Y N 2.250 122.650 120.300 0.167 0.000 2.145 190 Y HA -0.113 4.437 4.550 0.000 0.000 0.286 190 Y C 1.606 177.640 175.900 0.223 0.000 1.145 190 Y CA 2.095 60.326 58.100 0.219 0.000 1.148 190 Y CB -0.076 38.436 38.460 0.088 0.000 0.981 190 Y HN 0.016 nan 8.280 nan 0.000 0.507 191 E N -0.124 119.961 120.200 -0.190 0.000 2.418 191 E HA -0.117 4.233 4.350 0.000 0.000 0.197 191 E C 1.725 178.223 176.600 -0.170 0.000 1.026 191 E CA 0.186 56.443 56.400 -0.240 0.000 0.862 191 E CB -0.120 29.537 29.700 -0.073 0.000 0.799 191 E HN 0.393 nan 8.360 nan 0.000 0.518 192 R N 0.272 120.687 120.500 -0.141 0.000 2.328 192 R HA 0.036 4.376 4.340 0.000 0.000 0.206 192 R C -0.462 175.502 176.300 -0.561 0.000 0.990 192 R CA 0.421 56.340 56.100 -0.302 0.000 1.085 192 R CB 0.008 30.123 30.300 -0.308 0.000 0.998 192 R HN 0.188 nan 8.270 nan 0.000 0.484 193 H N -3.737 115.253 119.070 -0.134 0.000 3.014 193 H HA 0.204 4.760 4.556 0.000 0.000 0.337 193 H C -0.063 175.173 175.328 -0.153 0.000 1.320 193 H CA -0.835 55.112 56.048 -0.169 0.000 1.128 193 H CB 1.166 30.771 29.762 -0.261 0.000 1.862 193 H HN -0.211 nan 8.280 nan 0.000 0.536 194 N N -0.047 118.623 118.700 -0.050 0.000 2.571 194 N HA -0.003 4.737 4.740 0.000 0.000 0.195 194 N C -0.157 175.309 175.510 -0.075 0.000 1.040 194 N CA 0.710 53.733 53.050 -0.045 0.000 0.890 194 N CB 0.636 39.094 38.487 -0.048 0.000 1.233 194 N HN 0.514 nan 8.380 nan 0.000 0.435 195 S N 0.066 115.642 115.700 -0.207 0.000 2.454 195 S HA 0.564 5.034 4.470 0.000 0.000 0.306 195 S C -1.293 173.096 174.600 -0.351 0.000 1.100 195 S CA -0.627 57.464 58.200 -0.182 0.000 1.087 195 S CB 1.059 64.197 63.200 -0.103 0.000 1.019 195 S HN 0.090 nan 8.310 nan 0.000 0.480 196 Y N 0.874 120.960 120.300 -0.357 0.000 2.393 196 Y HA 0.657 5.207 4.550 0.000 0.000 0.341 196 Y C 0.341 176.280 175.900 0.064 0.000 0.988 196 Y CA -0.801 57.225 58.100 -0.123 0.000 1.078 196 Y CB 2.545 40.916 38.460 -0.148 0.000 1.203 196 Y HN 0.728 nan 8.280 nan 0.000 0.453 197 T N 1.833 116.513 114.554 0.210 0.000 2.991 197 T HA 0.233 4.583 4.350 0.000 0.000 0.303 197 T C -1.405 173.106 174.700 -0.315 0.000 1.015 197 T CA -0.557 61.538 62.100 -0.008 0.000 1.007 197 T CB 0.967 69.808 68.868 -0.044 0.000 1.034 197 T HN 0.775 nan 8.240 nan 0.000 0.446 198 c N 3.939 122.235 118.600 -0.507 0.000 2.255 198 c HA 0.579 5.149 4.570 0.000 0.000 0.326 198 c C 0.219 174.030 174.090 -0.464 0.000 1.258 198 c CA -0.365 55.433 56.329 -0.884 0.000 1.676 198 c CB -0.976 41.111 42.510 -0.706 0.000 2.314 198 c HN 0.974 nan 8.230 nan 0.000 0.509 199 E N 4.262 124.204 120.200 -0.430 0.000 2.145 199 E HA 0.627 4.977 4.350 0.000 0.000 0.262 199 E C -0.790 175.680 176.600 -0.217 0.000 0.883 199 E CA -0.184 56.071 56.400 -0.242 0.000 0.748 199 E CB 1.369 30.966 29.700 -0.172 0.000 1.140 199 E HN 0.878 nan 8.360 nan 0.000 0.417 200 A N 3.405 126.118 122.820 -0.179 0.000 2.350 200 A HA 0.699 5.019 4.320 0.000 0.000 0.324 200 A C -0.613 176.913 177.584 -0.096 0.000 1.118 200 A CA -0.527 51.415 52.037 -0.159 0.000 0.783 200 A CB 1.829 20.708 19.000 -0.202 0.000 1.236 200 A HN 0.509 nan 8.150 nan 0.000 0.457 201 T N 2.511 117.029 114.554 -0.060 0.000 2.861 201 T HA 0.650 5.000 4.350 0.000 0.000 0.287 201 T C -0.937 173.784 174.700 0.036 0.000 1.003 201 T CA -0.297 61.795 62.100 -0.013 0.000 0.977 201 T CB 0.982 69.838 68.868 -0.021 0.000 0.996 201 T HN 0.798 nan 8.240 nan 0.000 0.448 202 H N 1.954 120.993 119.070 -0.052 0.000 3.046 202 H HA 0.258 4.814 4.556 0.000 0.000 0.361 202 H C 0.469 175.802 175.328 0.007 0.000 1.235 202 H CA -0.780 55.249 56.048 -0.032 0.000 1.146 202 H CB 1.798 31.515 29.762 -0.075 0.000 1.859 202 H HN 0.653 nan 8.280 nan 0.000 0.548 203 K N 0.730 120.903 120.400 -0.377 0.000 2.520 203 K HA -0.059 4.261 4.320 0.000 0.000 0.197 203 K C 0.421 177.032 176.600 0.017 0.000 1.043 203 K CA 1.864 58.049 56.287 -0.170 0.000 0.944 203 K CB -0.240 32.135 32.500 -0.208 0.000 0.770 203 K HN 0.406 nan 8.250 nan 0.000 0.480 204 T N -0.966 113.730 114.554 0.237 0.000 3.252 204 T HA 0.065 4.415 4.350 0.000 0.000 0.250 204 T C 0.248 175.024 174.700 0.127 0.000 1.123 204 T CA -0.227 61.998 62.100 0.208 0.000 1.006 204 T CB 0.130 69.160 68.868 0.269 0.000 0.992 204 T HN 0.215 nan 8.240 nan 0.000 0.547 205 S N -0.634 115.122 115.700 0.093 0.000 2.579 205 S HA 0.450 4.920 4.470 0.000 0.000 0.272 205 S C 0.614 175.234 174.600 0.034 0.000 1.141 205 S CA -0.633 57.602 58.200 0.057 0.000 0.843 205 S CB 1.646 64.877 63.200 0.053 0.000 1.122 205 S HN 0.088 nan 8.310 nan 0.000 0.468 206 T N 1.624 116.192 114.554 0.024 0.000 3.044 206 T HA 0.177 4.527 4.350 0.000 0.000 0.255 206 T C 0.555 175.260 174.700 0.008 0.000 1.073 206 T CA 0.361 62.470 62.100 0.014 0.000 1.125 206 T CB -0.095 68.781 68.868 0.013 0.000 0.908 206 T HN 0.639 nan 8.240 nan 0.000 0.480 207 S N 3.227 118.932 115.700 0.008 0.000 2.585 207 S HA 0.447 4.917 4.470 0.000 0.000 0.277 207 S C -2.731 171.867 174.600 -0.004 0.000 1.241 207 S CA -1.606 56.594 58.200 0.000 0.000 1.041 207 S CB 0.726 63.926 63.200 0.000 0.000 0.987 207 S HN 0.132 nan 8.310 nan 0.000 0.512 208 P HA 0.195 nan 4.420 nan 0.000 0.268 208 P C -0.896 176.383 177.300 -0.035 0.000 1.204 208 P CA -0.337 62.746 63.100 -0.029 0.000 0.768 208 P CB 0.128 31.803 31.700 -0.041 0.000 0.842 209 I N 4.008 124.551 120.570 -0.045 0.000 2.436 209 I HA 0.089 4.259 4.170 0.000 0.000 0.289 209 I C 0.912 176.984 176.117 -0.075 0.000 1.083 209 I CA -0.144 61.125 61.300 -0.051 0.000 1.372 209 I CB 0.477 38.443 38.000 -0.057 0.000 1.408 209 I HN 0.140 nan 8.210 nan 0.000 0.516 210 V N 5.837 125.713 119.914 -0.064 0.000 2.667 210 V HA 0.810 4.930 4.120 0.000 0.000 0.308 210 V C -0.583 175.474 176.094 -0.062 0.000 1.048 210 V CA -0.561 61.691 62.300 -0.080 0.000 0.928 210 V CB 1.959 33.742 31.823 -0.067 0.000 1.004 210 V HN 0.685 nan 8.190 nan 0.000 0.444 211 K N 2.818 123.173 120.400 -0.075 0.000 2.464 211 K HA 0.850 5.170 4.320 0.000 0.000 0.253 211 K C -1.184 175.416 176.600 -0.001 0.000 0.933 211 K CA 0.064 56.326 56.287 -0.041 0.000 0.801 211 K CB 2.399 34.860 32.500 -0.064 0.000 1.271 211 K HN 1.260 nan 8.250 nan 0.000 0.430 212 S N 1.616 117.361 115.700 0.075 0.000 2.542 212 S HA 0.712 5.182 4.470 0.000 0.000 0.276 212 S C -0.876 173.901 174.600 0.296 0.000 1.148 212 S CA -1.054 57.256 58.200 0.183 0.000 0.886 212 S CB 0.434 63.690 63.200 0.092 0.000 1.109 212 S HN 0.401 nan 8.310 nan 0.000 0.458 213 F N -0.222 119.779 119.950 0.086 0.000 2.629 213 F HA 0.778 5.305 4.527 0.000 0.000 0.386 213 F C -0.076 175.805 175.800 0.135 0.000 1.135 213 F CA -1.595 56.455 58.000 0.083 0.000 1.116 213 F CB 0.630 39.674 39.000 0.074 0.000 1.426 213 F HN 0.706 nan 8.300 nan 0.000 0.501 214 N N 0.179 118.990 118.700 0.187 0.000 2.655 214 N HA 0.181 4.922 4.740 0.000 0.000 0.277 214 N C 0.017 175.583 175.510 0.094 0.000 1.177 214 N CA -0.364 52.713 53.050 0.046 0.000 0.882 214 N CB 1.560 40.081 38.487 0.058 0.000 1.481 214 N HN 0.696 nan 8.380 nan 0.000 0.547 215 R N 1.022 121.556 120.500 0.057 0.000 2.261 215 R HA -0.093 4.247 4.340 0.000 0.000 0.236 215 R C 1.075 177.425 176.300 0.084 0.000 1.141 215 R CA 1.154 57.319 56.100 0.109 0.000 1.001 215 R CB -0.035 30.294 30.300 0.049 0.000 0.866 215 R HN 0.531 nan 8.270 nan 0.000 0.468 216 N N 0.493 119.225 118.700 0.055 0.000 2.453 216 N HA -0.066 4.674 4.740 0.000 0.000 0.183 216 N C 0.339 175.883 175.510 0.057 0.000 1.041 216 N CA 0.951 54.027 53.050 0.044 0.000 0.900 216 N CB 0.194 38.697 38.487 0.027 0.000 0.961 216 N HN 0.291 nan 8.380 nan 0.000 0.443 220 V N 2.468 122.343 119.914 -0.066 0.000 2.788 220 V HA 0.299 4.419 4.120 0.000 0.000 0.307 220 V C 0.524 176.629 176.094 0.018 0.000 1.069 220 V CA 1.331 63.598 62.300 -0.055 0.000 1.173 220 V CB 0.156 31.666 31.823 -0.522 0.000 0.925 220 V HN 0.543 nan 8.190 nan 0.000 0.492 221 M N 6.133 125.823 119.600 0.150 0.000 2.221 221 M HA 0.404 4.884 4.480 0.000 0.000 0.259 221 M C -1.958 174.406 176.300 0.107 0.000 1.001 221 M CA -0.502 54.857 55.300 0.098 0.000 1.009 221 M CB 1.341 33.981 32.600 0.067 0.000 1.939 221 M HN 0.366 nan 8.290 nan 0.000 0.477 222 L N 6.150 127.407 121.223 0.056 0.000 2.435 222 L HA 0.446 4.786 4.340 0.000 0.000 0.253 222 L C -0.782 176.084 176.870 -0.006 0.000 1.087 222 L CA -0.363 54.488 54.840 0.019 0.000 0.950 222 L CB 0.866 42.919 42.059 -0.009 0.000 1.304 222 L HN 0.439 nan 8.230 nan 0.000 0.453 223 V N 3.783 123.684 119.914 -0.022 0.000 2.348 223 V HA 0.251 4.371 4.120 0.000 0.000 0.270 223 V C 0.618 176.690 176.094 -0.037 0.000 1.037 223 V CA -0.697 61.590 62.300 -0.022 0.000 0.872 223 V CB 1.126 32.937 31.823 -0.019 0.000 1.002 223 V HN 0.629 nan 8.190 nan 0.000 0.464 224 E N 4.474 124.662 120.200 -0.019 0.000 2.318 224 E HA 0.660 5.010 4.350 0.000 0.000 0.265 224 E C -0.615 175.998 176.600 0.022 0.000 1.069 224 E CA -0.525 55.888 56.400 0.020 0.000 0.893 224 E CB 1.812 31.567 29.700 0.092 0.000 1.076 224 E HN 0.536 nan 8.360 nan 0.000 0.414 225 S N -1.012 114.709 115.700 0.036 0.000 2.550 225 S HA 0.703 5.173 4.470 0.000 0.000 0.270 225 S C 0.418 175.018 174.600 0.001 0.000 1.145 225 S CA -0.461 57.742 58.200 0.004 0.000 0.852 225 S CB 1.636 64.828 63.200 -0.014 0.000 1.119 225 S HN 1.052 nan 8.310 nan 0.000 0.465 226 G N 0.049 108.836 108.800 -0.022 0.000 2.205 226 G HA2 0.075 4.036 3.960 0.000 0.000 0.180 226 G HA3 0.075 4.036 3.960 0.000 0.000 0.180 226 G C 0.590 175.444 174.900 -0.077 0.000 1.004 226 G CA -0.007 45.066 45.100 -0.045 0.000 0.670 226 G HN 1.386 nan 8.290 nan 0.000 0.496 227 G N -0.227 108.531 108.800 -0.069 0.000 2.744 227 G HA2 0.659 4.619 3.960 0.000 0.000 0.257 227 G HA3 0.659 4.619 3.960 0.000 0.000 0.257 227 G C 0.670 175.530 174.900 -0.066 0.000 1.244 227 G CA 1.016 46.066 45.100 -0.082 0.000 0.916 227 G HN 1.751 nan 8.290 nan 0.000 0.564 228 G N -1.944 106.824 108.800 -0.054 0.000 2.320 228 G HA2 0.414 4.375 3.960 0.000 0.000 0.297 228 G HA3 0.414 4.375 3.960 0.000 0.000 0.297 228 G C -1.622 173.282 174.900 0.007 0.000 1.344 228 G CA -0.671 44.413 45.100 -0.026 0.000 0.851 228 G HN 0.968 nan 8.290 nan 0.000 0.567 229 L N 0.660 121.914 121.223 0.052 0.000 2.295 229 L HA 0.799 5.139 4.340 0.000 0.000 0.285 229 L C -0.469 176.466 176.870 0.109 0.000 1.035 229 L CA -0.870 54.056 54.840 0.142 0.000 0.806 229 L CB 1.286 43.491 42.059 0.244 0.000 1.214 229 L HN 0.528 nan 8.230 nan 0.000 0.426 230 V N 3.012 122.994 119.914 0.114 0.000 2.925 230 V HA 0.521 4.641 4.120 0.000 0.000 0.311 230 V C -0.588 175.546 176.094 0.068 0.000 1.104 230 V CA -1.239 61.097 62.300 0.061 0.000 0.954 230 V CB 1.756 33.590 31.823 0.017 0.000 1.022 230 V HN 0.590 nan 8.190 nan 0.000 0.427 231 K N 1.838 122.258 120.400 0.033 0.000 2.126 231 K HA 0.498 4.818 4.320 0.000 0.000 0.257 231 K C -2.660 173.951 176.600 0.019 0.000 1.007 231 K CA -2.092 54.205 56.287 0.015 0.000 0.928 231 K CB 0.780 33.278 32.500 -0.003 0.000 1.013 231 K HN 0.379 nan 8.250 nan 0.000 0.473 232 P HA 0.039 nan 4.420 nan 0.000 0.268 232 P C 0.587 177.895 177.300 0.013 0.000 1.204 232 P CA 0.906 64.018 63.100 0.020 0.000 0.768 232 P CB 0.493 32.201 31.700 0.014 0.000 0.842 233 G N 1.748 110.560 108.800 0.020 0.000 2.217 233 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 233 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 233 G C 0.733 175.640 174.900 0.011 0.000 0.990 233 G CA -0.096 45.012 45.100 0.015 0.000 0.627 233 G HN 0.864 nan 8.290 nan 0.000 0.522 234 G N -0.422 108.384 108.800 0.009 0.000 2.583 234 G HA2 0.549 4.509 3.960 0.000 0.000 0.275 234 G HA3 0.549 4.509 3.960 0.000 0.000 0.275 234 G C 0.001 174.896 174.900 -0.009 0.000 1.342 234 G CA 0.889 45.989 45.100 -0.001 0.000 1.030 234 G HN 1.137 nan 8.290 nan 0.000 0.520 235 S N -1.639 114.044 115.700 -0.028 0.000 2.541 235 S HA 0.672 5.142 4.470 0.000 0.000 0.271 235 S C -0.911 173.644 174.600 -0.075 0.000 1.133 235 S CA -0.399 57.768 58.200 -0.054 0.000 0.876 235 S CB 1.557 64.731 63.200 -0.043 0.000 1.105 235 S HN 0.523 nan 8.310 nan 0.000 0.470 236 L N 1.641 122.792 121.223 -0.120 0.000 2.469 236 L HA 0.654 4.995 4.340 0.000 0.000 0.256 236 L C -0.966 175.798 176.870 -0.177 0.000 1.006 236 L CA -0.766 53.989 54.840 -0.143 0.000 0.832 236 L CB 2.175 44.119 42.059 -0.193 0.000 1.421 236 L HN 0.386 nan 8.230 nan 0.000 0.410 237 K N 2.473 122.789 120.400 -0.141 0.000 2.507 237 K HA 0.566 4.886 4.320 0.000 0.000 0.252 237 K C -1.537 175.003 176.600 -0.098 0.000 0.943 237 K CA -0.487 55.729 56.287 -0.119 0.000 0.808 237 K CB 1.523 34.003 32.500 -0.034 0.000 1.142 237 K HN 0.514 nan 8.250 nan 0.000 0.426 238 L N 1.855 122.969 121.223 -0.182 0.000 2.416 238 L HA 0.474 4.814 4.340 0.000 0.000 0.262 238 L C 0.128 177.042 176.870 0.073 0.000 1.093 238 L CA -0.764 54.012 54.840 -0.107 0.000 0.801 238 L CB 1.630 43.517 42.059 -0.285 0.000 1.191 238 L HN 0.606 nan 8.230 nan 0.000 0.459 239 S N -0.304 115.453 115.700 0.095 0.000 2.526 239 S HA 0.335 4.805 4.470 0.000 0.000 0.293 239 S C -0.974 173.662 174.600 0.060 0.000 1.092 239 S CA -0.594 57.577 58.200 -0.048 0.000 0.980 239 S CB 1.954 65.020 63.200 -0.224 0.000 1.048 239 S HN 0.653 nan 8.310 nan 0.000 0.483 240 c N 3.774 122.351 118.600 -0.039 0.000 2.258 240 c HA 0.602 5.172 4.570 0.000 0.000 0.321 240 c C 0.258 174.219 174.090 -0.214 0.000 1.168 240 c CA -0.248 56.000 56.329 -0.135 0.000 1.531 240 c CB -1.432 40.914 42.510 -0.274 0.000 2.095 240 c HN 0.905 nan 8.230 nan 0.000 0.449 241 T N 4.933 119.374 114.554 -0.188 0.000 2.817 241 T HA 0.598 4.948 4.350 0.000 0.000 0.293 241 T C 0.219 174.798 174.700 -0.203 0.000 0.964 241 T CA -0.197 61.766 62.100 -0.227 0.000 1.085 241 T CB 1.234 70.007 68.868 -0.159 0.000 0.921 241 T HN 0.918 nan 8.240 nan 0.000 0.502 242 A N 2.938 125.570 122.820 -0.313 0.000 2.337 242 A HA 0.880 5.200 4.320 0.000 0.000 0.331 242 A C -0.130 177.334 177.584 -0.199 0.000 1.137 242 A CA -0.716 51.197 52.037 -0.207 0.000 0.807 242 A CB 1.162 19.919 19.000 -0.405 0.000 1.250 242 A HN 0.795 nan 8.150 nan 0.000 0.468 243 S N -0.935 114.745 115.700 -0.033 0.000 2.607 243 S HA 0.688 5.158 4.470 0.000 0.000 0.273 243 S C 0.320 174.949 174.600 0.049 0.000 1.148 243 S CA -0.062 58.092 58.200 -0.077 0.000 0.833 243 S CB 1.431 64.611 63.200 -0.034 0.000 1.130 243 S HN 2.480 nan 8.310 nan 0.000 0.470 244 G N 0.708 109.502 108.800 -0.009 0.000 2.273 244 G HA2 -0.111 3.849 3.960 0.000 0.000 0.280 244 G HA3 -0.111 3.849 3.960 0.000 0.000 0.280 244 G C -0.300 174.736 174.900 0.227 0.000 1.047 244 G CA 0.898 46.046 45.100 0.080 0.000 0.869 244 G HN 1.652 nan 8.290 nan 0.000 0.502 245 F N -3.552 116.374 119.950 -0.041 0.000 2.842 245 F HA 0.621 5.148 4.527 0.000 0.000 0.319 245 F C -0.801 175.014 175.800 0.025 0.000 1.159 245 F CA -2.617 55.366 58.000 -0.027 0.000 0.902 245 F CB 0.447 39.418 39.000 -0.048 0.000 1.311 245 F HN -0.043 nan 8.300 nan 0.000 0.453 246 I N 3.798 124.371 120.570 0.005 0.000 2.311 246 I HA 0.078 4.248 4.170 0.000 0.000 0.297 246 I C 0.907 177.018 176.117 -0.010 0.000 1.131 246 I CA 0.004 61.270 61.300 -0.057 0.000 1.289 246 I CB -0.220 37.794 38.000 0.022 0.000 1.446 246 I HN 0.814 nan 8.210 nan 0.000 0.524 247 F N 7.414 127.089 119.950 -0.459 0.000 2.069 247 F HA -0.300 4.227 4.527 0.000 0.000 0.298 247 F C 2.111 177.917 175.800 0.010 0.000 1.113 247 F CA 2.240 60.113 58.000 -0.212 0.000 1.214 247 F CB -0.152 38.640 39.000 -0.347 0.000 0.978 247 F HN 0.657 nan 8.300 nan 0.000 0.474 248 N N 1.142 119.870 118.700 0.047 0.000 2.417 248 N HA -0.270 4.470 4.740 0.000 0.000 0.187 248 N C 1.031 176.510 175.510 -0.051 0.000 1.027 248 N CA 1.686 54.718 53.050 -0.030 0.000 0.891 248 N CB -0.877 37.634 38.487 0.040 0.000 0.956 248 N HN 0.597 nan 8.380 nan 0.000 0.442 249 R N -1.234 119.259 120.500 -0.012 0.000 2.791 249 R HA 0.457 4.797 4.340 0.000 0.000 0.357 249 R C -1.094 175.213 176.300 0.011 0.000 1.173 249 R CA -0.593 55.507 56.100 0.000 0.000 1.060 249 R CB -0.658 29.654 30.300 0.022 0.000 1.406 249 R HN 0.054 nan 8.270 nan 0.000 0.580 250 C N 0.910 120.196 119.300 -0.023 0.000 2.698 250 C HA 0.738 5.198 4.460 0.000 0.000 0.309 250 C C 0.458 175.404 174.990 -0.073 0.000 1.186 250 C CA -0.774 58.242 59.018 -0.005 0.000 1.474 250 C CB 1.814 29.613 27.740 0.097 0.000 2.020 250 C HN 0.703 nan 8.230 nan 0.000 0.474 251 A N 4.589 127.385 122.820 -0.040 0.000 2.425 251 A HA 0.693 5.013 4.320 0.000 0.000 0.249 251 A C -0.240 177.324 177.584 -0.034 0.000 1.084 251 A CA 0.223 52.242 52.037 -0.030 0.000 0.781 251 A CB 0.188 19.184 19.000 -0.008 0.000 1.019 251 A HN 0.791 nan 8.150 nan 0.000 0.490 252 M N 1.496 121.084 119.600 -0.020 0.000 2.456 252 M HA 0.512 4.992 4.480 0.000 0.000 0.324 252 M C -0.299 175.994 176.300 -0.011 0.000 1.124 252 M CA -0.234 55.050 55.300 -0.027 0.000 0.959 252 M CB 1.546 34.136 32.600 -0.018 0.000 1.692 252 M HN 0.649 nan 8.290 nan 0.000 0.444 253 S N 0.838 116.467 115.700 -0.118 0.000 2.634 253 S HA 0.742 5.212 4.470 0.000 0.000 0.296 253 S C -1.762 172.665 174.600 -0.289 0.000 1.104 253 S CA -0.673 57.489 58.200 -0.063 0.000 0.920 253 S CB 1.716 64.932 63.200 0.028 0.000 1.111 253 S HN 0.619 nan 8.310 nan 0.000 0.493 254 W N 1.016 122.275 121.300 -0.067 0.000 2.656 254 W HA 0.698 5.358 4.660 0.000 0.000 0.327 254 W C -1.027 175.446 176.519 -0.076 0.000 1.041 254 W CA -0.481 56.832 57.345 -0.054 0.000 1.229 254 W CB 1.392 30.870 29.460 0.029 0.000 1.397 254 W HN 0.348 nan 8.180 nan 0.000 0.479 255 V N 3.698 123.694 119.914 0.137 0.000 2.876 255 V HA 0.638 4.758 4.120 0.000 0.000 0.312 255 V C -0.226 175.933 176.094 0.108 0.000 1.085 255 V CA -1.441 60.914 62.300 0.091 0.000 0.945 255 V CB 1.959 33.678 31.823 -0.173 0.000 1.017 255 V HN 0.575 nan 8.190 nan 0.000 0.428 256 R N 2.222 122.702 120.500 -0.033 0.000 2.832 256 R HA 0.750 5.091 4.340 0.000 0.000 0.271 256 R C -0.968 175.277 176.300 -0.092 0.000 0.996 256 R CA -0.899 55.042 56.100 -0.264 0.000 0.977 256 R CB 2.175 32.026 30.300 -0.749 0.000 1.168 256 R HN 0.645 nan 8.270 nan 0.000 0.482 257 Q N 1.883 121.668 119.800 -0.024 0.000 2.357 257 Q HA 0.182 4.522 4.340 0.000 0.000 0.266 257 Q C -0.836 175.159 176.000 -0.009 0.000 1.021 257 Q CA -0.592 55.205 55.803 -0.010 0.000 0.784 257 Q CB 2.101 30.907 28.738 0.113 0.000 1.243 257 Q HN 0.832 nan 8.270 nan 0.000 0.465 258 T N 0.992 115.535 114.554 -0.019 0.000 2.868 258 T HA 0.232 4.582 4.350 0.000 0.000 0.292 258 T C -1.763 172.969 174.700 0.053 0.000 1.028 258 T CA -1.290 60.826 62.100 0.026 0.000 1.059 258 T CB 0.899 69.787 68.868 0.034 0.000 0.991 258 T HN 0.350 nan 8.240 nan 0.000 0.531 259 P HA -0.227 nan 4.420 nan 0.000 0.222 259 P C 0.726 178.079 177.300 0.088 0.000 1.157 259 P CA 1.968 65.126 63.100 0.095 0.000 0.905 259 P CB -0.126 31.643 31.700 0.116 0.000 0.792 260 E N -0.606 119.640 120.200 0.077 0.000 2.303 260 E HA 0.049 4.400 4.350 0.000 0.000 0.211 260 E C -0.093 176.550 176.600 0.072 0.000 1.223 260 E CA -0.307 56.138 56.400 0.075 0.000 1.344 260 E CB -0.661 29.079 29.700 0.067 0.000 1.299 260 E HN -0.021 nan 8.360 nan 0.000 0.441 261 K N 0.525 120.966 120.400 0.069 0.000 2.975 261 K HA -0.243 4.077 4.320 0.000 0.000 0.257 261 K C -0.558 176.074 176.600 0.053 0.000 1.005 261 K CA 1.307 57.635 56.287 0.068 0.000 0.738 261 K CB -1.918 30.644 32.500 0.103 0.000 1.236 261 K HN 0.676 nan 8.250 nan 0.000 0.483 262 R N -0.665 119.839 120.500 0.007 0.000 2.711 262 R HA 0.731 5.071 4.340 0.000 0.000 0.284 262 R C -0.232 175.963 176.300 -0.175 0.000 0.968 262 R CA -1.060 55.010 56.100 -0.050 0.000 0.924 262 R CB 1.089 31.409 30.300 0.033 0.000 1.162 262 R HN -0.008 nan 8.270 nan 0.000 0.465 263 L N 2.263 123.249 121.223 -0.396 0.000 2.296 263 L HA 0.414 4.754 4.340 0.000 0.000 0.286 263 L C -0.258 176.403 176.870 -0.348 0.000 1.023 263 L CA -0.401 54.072 54.840 -0.611 0.000 0.812 263 L CB 1.599 42.772 42.059 -1.476 0.000 1.223 263 L HN 0.667 nan 8.230 nan 0.000 0.421 264 E N 2.113 122.283 120.200 -0.049 0.000 2.238 264 E HA 0.183 4.533 4.350 0.000 0.000 0.267 264 E C -1.479 175.342 176.600 0.368 0.000 0.887 264 E CA -0.861 55.667 56.400 0.215 0.000 0.769 264 E CB 2.484 32.264 29.700 0.134 0.000 1.187 264 E HN 0.412 nan 8.360 nan 0.000 0.416 265 W N 3.289 124.779 121.300 0.317 0.000 2.184 265 W HA 0.217 4.877 4.660 0.000 0.000 0.338 265 W C -0.205 176.436 176.519 0.204 0.000 1.257 265 W CA -0.103 57.399 57.345 0.262 0.000 1.243 265 W CB 0.758 30.369 29.460 0.253 0.000 1.122 265 W HN 0.307 nan 8.180 nan 0.000 0.585 266 V N 3.218 122.978 119.914 -0.257 0.000 2.840 266 V HA 0.539 4.659 4.120 0.000 0.000 0.234 266 V C 0.549 176.276 176.094 -0.611 0.000 1.159 266 V CA 0.860 63.028 62.300 -0.220 0.000 1.194 266 V CB -0.440 31.472 31.823 0.148 0.000 0.971 266 V HN 0.761 nan 8.190 nan 0.000 0.494 267 A N -1.008 121.391 122.820 -0.701 0.000 2.601 267 A HA 0.709 5.029 4.320 0.000 0.000 0.291 267 A C -0.908 176.578 177.584 -0.162 0.000 1.075 267 A CA -0.249 51.349 52.037 -0.732 0.000 0.671 267 A CB 1.586 20.221 19.000 -0.607 0.000 1.277 267 A HN 0.057 nan 8.150 nan 0.000 0.417 268 T N 1.187 115.770 114.554 0.048 0.000 2.881 268 T HA 0.574 4.924 4.350 0.000 0.000 0.290 268 T C -0.845 174.012 174.700 0.261 0.000 1.000 268 T CA -0.077 62.195 62.100 0.285 0.000 0.978 268 T CB 1.060 70.176 68.868 0.413 0.000 0.997 268 T HN 0.675 nan 8.240 nan 0.000 0.443 269 I N 2.633 123.326 120.570 0.206 0.000 2.412 269 I HA 0.545 4.715 4.170 0.000 0.000 0.296 269 I C 0.414 176.648 176.117 0.194 0.000 0.987 269 I CA -0.402 61.018 61.300 0.201 0.000 1.180 269 I CB 1.400 39.496 38.000 0.161 0.000 1.340 269 I HN 0.620 nan 8.210 nan 0.000 0.455 270 S N 4.641 120.488 115.700 0.245 0.000 2.549 270 S HA 0.104 4.575 4.470 0.000 0.000 0.279 270 S C 0.670 175.336 174.600 0.110 0.000 1.321 270 S CA -0.066 58.258 58.200 0.206 0.000 1.054 270 S CB 0.556 63.954 63.200 0.329 0.000 0.899 270 S HN 0.796 nan 8.310 nan 0.000 0.497 271 S N 3.315 119.047 115.700 0.054 0.000 3.234 271 S HA -0.139 4.331 4.470 0.000 0.000 0.292 271 S C 1.195 175.789 174.600 -0.008 0.000 0.714 271 S CA 0.823 59.028 58.200 0.008 0.000 1.311 271 S CB -2.290 60.925 63.200 0.026 0.000 0.790 271 S HN 2.121 nan 8.310 nan 0.000 0.398 272 G N -1.108 107.653 108.800 -0.065 0.000 2.246 272 G HA2 0.073 4.033 3.960 0.000 0.000 0.273 272 G HA3 0.073 4.033 3.960 0.000 0.000 0.273 272 G C 0.486 175.392 174.900 0.011 0.000 1.055 272 G CA 0.339 45.396 45.100 -0.072 0.000 0.851 272 G HN 1.531 nan 8.290 nan 0.000 0.500 273 G N -2.414 106.416 108.800 0.050 0.000 2.795 273 G HA2 0.789 4.749 3.960 0.000 0.000 0.127 273 G HA3 0.789 4.749 3.960 0.000 0.000 0.127 273 G C -0.795 174.157 174.900 0.086 0.000 1.203 273 G CA 0.744 45.886 45.100 0.069 0.000 1.145 273 G HN 1.025 nan 8.290 nan 0.000 0.580 274 T N -0.370 114.235 114.554 0.086 0.000 3.097 274 T HA 0.607 4.957 4.350 0.000 0.000 0.332 274 T C -2.301 172.401 174.700 0.002 0.000 1.269 274 T CA -0.182 61.968 62.100 0.082 0.000 1.076 274 T CB 1.437 70.325 68.868 0.034 0.000 1.209 274 T HN 0.499 nan 8.240 nan 0.000 0.474 275 Y N 0.982 121.277 120.300 -0.008 0.000 2.252 275 Y HA 0.386 4.936 4.550 0.000 0.000 0.318 275 Y C 0.043 175.853 175.900 -0.150 0.000 1.220 275 Y CA -0.716 57.310 58.100 -0.123 0.000 1.207 275 Y CB 1.948 40.364 38.460 -0.073 0.000 1.244 275 Y HN 0.517 nan 8.280 nan 0.000 0.404 276 T N 3.337 117.832 114.554 -0.098 0.000 2.888 276 T HA 0.709 5.059 4.350 0.000 0.000 0.284 276 T C -1.504 173.093 174.700 -0.171 0.000 1.017 276 T CA -0.620 61.481 62.100 0.003 0.000 1.022 276 T CB 0.874 69.810 68.868 0.113 0.000 1.013 276 T HN 0.316 nan 8.240 nan 0.000 0.465 277 Y N 0.988 121.288 120.300 -0.001 0.000 2.492 277 Y HA 0.649 5.199 4.550 0.000 0.000 0.346 277 Y C -1.026 174.759 175.900 -0.192 0.000 0.997 277 Y CA -1.092 57.079 58.100 0.119 0.000 1.025 277 Y CB 1.568 40.207 38.460 0.299 0.000 1.263 277 Y HN 0.563 nan 8.280 nan 0.000 0.454 278 Y N 1.850 122.245 120.300 0.159 0.000 2.571 278 Y HA 0.550 5.100 4.550 0.000 0.000 0.341 278 Y C -2.586 173.302 175.900 -0.021 0.000 1.076 278 Y CA -2.568 55.456 58.100 -0.126 0.000 1.029 278 Y CB 2.033 40.442 38.460 -0.085 0.000 1.308 278 Y HN 0.326 nan 8.280 nan 0.000 0.461 279 P HA 0.114 nan 4.420 nan 0.000 0.276 279 P C -0.175 177.187 177.300 0.103 0.000 1.244 279 P CA -0.073 63.131 63.100 0.173 0.000 0.801 279 P CB 1.458 33.261 31.700 0.172 0.000 1.006 280 D N 0.507 120.958 120.400 0.086 0.000 2.133 280 D HA -0.170 4.470 4.640 0.000 0.000 0.192 280 D C 1.963 178.238 176.300 -0.040 0.000 1.001 280 D CA 2.199 56.212 54.000 0.022 0.000 0.844 280 D CB -0.730 40.089 40.800 0.031 0.000 0.944 280 D HN 0.447 nan 8.370 nan 0.000 0.447 281 S N -0.747 114.926 115.700 -0.046 0.000 2.462 281 S HA -0.126 4.344 4.470 0.000 0.000 0.243 281 S C 1.831 176.284 174.600 -0.246 0.000 1.003 281 S CA 0.761 58.896 58.200 -0.107 0.000 0.970 281 S CB -0.077 63.079 63.200 -0.072 0.000 0.762 281 S HN 0.145 nan 8.310 nan 0.000 0.510 282 V N 0.371 120.118 119.914 -0.278 0.000 3.548 282 V HA 0.201 4.321 4.120 0.000 0.000 0.279 282 V C 0.268 176.133 176.094 -0.382 0.000 1.446 282 V CA -0.186 61.804 62.300 -0.517 0.000 1.023 282 V CB 0.195 31.758 31.823 -0.434 0.000 0.820 282 V HN 0.333 nan 8.190 nan 0.000 0.438 283 K N 0.813 121.049 120.400 -0.274 0.000 2.412 283 K HA 0.432 4.752 4.320 0.000 0.000 0.281 283 K C 1.195 177.629 176.600 -0.277 0.000 1.027 283 K CA 0.840 56.918 56.287 -0.349 0.000 0.989 283 K CB 0.776 33.155 32.500 -0.202 0.000 0.935 283 K HN 0.317 nan 8.250 nan 0.000 0.475 284 G N 2.995 111.618 108.800 -0.296 0.000 2.399 284 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 284 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 284 G C 1.063 175.878 174.900 -0.142 0.000 1.096 284 G CA -0.022 44.969 45.100 -0.182 0.000 0.650 284 G HN 0.621 nan 8.290 nan 0.000 0.512 285 R N -0.716 119.692 120.500 -0.154 0.000 2.123 285 R HA 0.363 4.703 4.340 0.000 0.000 0.209 285 R C 0.375 176.792 176.300 0.195 0.000 1.078 285 R CA 0.576 56.657 56.100 -0.031 0.000 1.028 285 R CB 0.114 30.352 30.300 -0.102 0.000 0.939 285 R HN 0.282 nan 8.270 nan 0.000 0.463 286 F N 1.373 121.255 119.950 -0.113 0.000 2.422 286 F HA 0.362 4.889 4.527 0.000 0.000 0.333 286 F C 0.225 176.032 175.800 0.012 0.000 1.095 286 F CA -1.242 56.731 58.000 -0.046 0.000 1.038 286 F CB 1.659 40.681 39.000 0.036 0.000 1.156 286 F HN -0.209 nan 8.300 nan 0.000 0.483 287 T N 3.840 118.539 114.554 0.242 0.000 2.879 287 T HA 0.531 4.882 4.350 0.000 0.000 0.290 287 T C -0.543 174.295 174.700 0.229 0.000 0.993 287 T CA -0.471 61.787 62.100 0.264 0.000 0.975 287 T CB 1.999 70.937 68.868 0.116 0.000 0.981 287 T HN 0.540 nan 8.240 nan 0.000 0.439 288 I N 3.218 123.967 120.570 0.299 0.000 2.359 288 I HA 0.648 4.818 4.170 0.000 0.000 0.294 288 I C -0.524 175.732 176.117 0.231 0.000 0.987 288 I CA -0.145 61.293 61.300 0.229 0.000 1.225 288 I CB 0.818 38.913 38.000 0.159 0.000 1.366 288 I HN 0.868 nan 8.210 nan 0.000 0.466 289 S N 6.902 122.770 115.700 0.279 0.000 2.556 289 S HA 0.721 5.191 4.470 0.000 0.000 0.271 289 S C -0.949 173.879 174.600 0.380 0.000 1.135 289 S CA -1.089 57.258 58.200 0.246 0.000 0.858 289 S CB 2.026 65.307 63.200 0.136 0.000 1.114 289 S HN 0.865 nan 8.310 nan 0.000 0.468 290 R N -0.214 120.482 120.500 0.327 0.000 2.771 290 R HA 0.756 5.096 4.340 0.000 0.000 0.274 290 R C -2.201 174.326 176.300 0.378 0.000 0.987 290 R CA -0.699 55.650 56.100 0.414 0.000 0.908 290 R CB 1.617 32.081 30.300 0.273 0.000 1.213 290 R HN 0.548 nan 8.270 nan 0.000 0.468 291 D N 1.252 121.936 120.400 0.472 0.000 2.378 291 D HA 0.214 4.854 4.640 0.000 0.000 0.265 291 D C -0.272 176.241 176.300 0.355 0.000 1.229 291 D CA -0.560 53.651 54.000 0.352 0.000 0.914 291 D CB 0.900 41.929 40.800 0.381 0.000 1.140 291 D HN 0.549 nan 8.370 nan 0.000 0.516 292 N N 1.743 120.636 118.700 0.322 0.000 2.417 292 N HA -0.153 4.587 4.740 0.000 0.000 0.187 292 N C 1.484 177.100 175.510 0.176 0.000 1.027 292 N CA 1.021 54.245 53.050 0.290 0.000 0.891 292 N CB 0.109 38.689 38.487 0.155 0.000 0.956 292 N HN 0.510 nan 8.380 nan 0.000 0.442 293 A N 0.811 123.711 122.820 0.132 0.000 1.970 293 A HA -0.058 4.263 4.320 0.000 0.000 0.216 293 A C 1.190 178.805 177.584 0.051 0.000 1.170 293 A CA 1.061 53.144 52.037 0.077 0.000 0.645 293 A CB 0.050 19.089 19.000 0.064 0.000 0.816 293 A HN 0.461 nan 8.150 nan 0.000 0.447 294 K N -1.684 118.749 120.400 0.056 0.000 3.012 294 K HA 0.295 4.615 4.320 0.000 0.000 0.207 294 K C -0.324 176.221 176.600 -0.093 0.000 1.130 294 K CA -0.512 55.771 56.287 -0.006 0.000 1.021 294 K CB -0.157 32.352 32.500 0.016 0.000 0.736 294 K HN -0.002 nan 8.250 nan 0.000 0.448 295 N N 0.902 119.524 118.700 -0.129 0.000 2.708 295 N HA -0.147 4.593 4.740 0.000 0.000 0.251 295 N C -1.305 173.743 175.510 -0.770 0.000 1.017 295 N CA 1.512 54.252 53.050 -0.517 0.000 0.742 295 N CB -1.157 37.046 38.487 -0.472 0.000 0.943 295 N HN 0.546 nan 8.380 nan 0.000 0.539 296 T N 0.272 114.594 114.554 -0.387 0.000 2.841 296 T HA 0.524 4.874 4.350 0.000 0.000 0.285 296 T C -0.051 174.510 174.700 -0.230 0.000 0.991 296 T CA -0.642 61.215 62.100 -0.405 0.000 0.966 296 T CB 2.109 70.742 68.868 -0.393 0.000 0.962 296 T HN 0.160 nan 8.240 nan 0.000 0.438 297 L N 3.836 124.965 121.223 -0.157 0.000 2.343 297 L HA 0.726 5.066 4.340 0.000 0.000 0.275 297 L C -1.622 175.289 176.870 0.068 0.000 1.056 297 L CA -0.324 54.635 54.840 0.199 0.000 0.804 297 L CB 0.557 42.778 42.059 0.271 0.000 1.203 297 L HN 0.614 nan 8.230 nan 0.000 0.440 298 Y N 3.970 124.513 120.300 0.406 0.000 2.553 298 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 298 Y C -1.063 174.948 175.900 0.186 0.000 1.019 298 Y CA -0.935 57.335 58.100 0.282 0.000 1.032 298 Y CB 1.876 40.411 38.460 0.125 0.000 1.284 298 Y HN 0.467 nan 8.280 nan 0.000 0.466 299 L N 2.979 124.179 121.223 -0.039 0.000 2.471 299 L HA 0.505 4.845 4.340 0.000 0.000 0.263 299 L C -1.027 175.631 176.870 -0.354 0.000 0.985 299 L CA -0.575 53.986 54.840 -0.464 0.000 0.868 299 L CB 1.330 42.575 42.059 -1.357 0.000 1.203 299 L HN 0.699 nan 8.230 nan 0.000 0.429 300 Q N 4.876 124.569 119.800 -0.178 0.000 2.259 300 Q HA 0.714 5.054 4.340 0.000 0.000 0.249 300 Q C -1.458 174.400 176.000 -0.236 0.000 0.914 300 Q CA 0.170 55.871 55.803 -0.170 0.000 0.904 300 Q CB 1.347 30.037 28.738 -0.081 0.000 1.213 300 Q HN 0.685 nan 8.270 nan 0.000 0.428 301 M N 3.093 122.527 119.600 -0.276 0.000 2.151 301 M HA 0.408 4.888 4.480 0.000 0.000 0.290 301 M C -1.139 175.118 176.300 -0.072 0.000 0.965 301 M CA -0.728 54.386 55.300 -0.310 0.000 0.930 301 M CB 2.119 34.291 32.600 -0.713 0.000 1.560 301 M HN 0.817 nan 8.290 nan 0.000 0.438 302 S N 0.567 116.317 115.700 0.084 0.000 2.568 302 S HA 0.718 5.188 4.470 0.000 0.000 0.302 302 S C -0.004 174.661 174.600 0.109 0.000 1.082 302 S CA -0.761 57.473 58.200 0.057 0.000 1.009 302 S CB 1.774 64.990 63.200 0.026 0.000 1.069 302 S HN 0.738 nan 8.310 nan 0.000 0.500 303 S N 0.893 116.629 115.700 0.061 0.000 3.667 303 S HA -0.101 4.369 4.470 0.000 0.000 0.405 303 S C -0.253 174.401 174.600 0.090 0.000 0.913 303 S CA -0.270 57.961 58.200 0.053 0.000 1.288 303 S CB -1.480 61.736 63.200 0.028 0.000 0.905 303 S HN 0.693 nan 8.310 nan 0.000 0.550 304 L N 2.099 123.377 121.223 0.092 0.000 2.530 304 L HA 0.259 4.599 4.340 0.000 0.000 0.273 304 L C 0.807 177.728 176.870 0.086 0.000 1.141 304 L CA 0.733 55.642 54.840 0.117 0.000 0.905 304 L CB 0.001 42.102 42.059 0.070 0.000 1.202 304 L HN 0.513 nan 8.230 nan 0.000 0.473 305 R N 2.331 122.888 120.500 0.096 0.000 2.390 305 R HA 0.169 4.509 4.340 0.000 0.000 0.291 305 R C 1.123 177.477 176.300 0.089 0.000 1.070 305 R CA 0.479 56.620 56.100 0.068 0.000 1.014 305 R CB 0.583 30.908 30.300 0.042 0.000 1.007 305 R HN 0.645 nan 8.270 nan 0.000 0.466 306 S N 3.024 118.769 115.700 0.074 0.000 2.440 306 S HA -0.223 4.247 4.470 0.000 0.000 0.240 306 S C 1.795 176.456 174.600 0.101 0.000 1.014 306 S CA 0.961 59.215 58.200 0.089 0.000 0.980 306 S CB -0.485 62.755 63.200 0.067 0.000 0.775 306 S HN 0.710 nan 8.310 nan 0.000 0.499 307 A N 2.142 125.017 122.820 0.091 0.000 2.070 307 A HA -0.107 4.213 4.320 0.000 0.000 0.220 307 A C 1.748 179.412 177.584 0.135 0.000 1.159 307 A CA 1.351 53.444 52.037 0.093 0.000 0.656 307 A CB -0.470 18.570 19.000 0.068 0.000 0.800 307 A HN 0.424 nan 8.150 nan 0.000 0.453 308 D N -0.084 120.422 120.400 0.178 0.000 2.371 308 D HA -0.022 4.618 4.640 0.000 0.000 0.221 308 D C 0.081 176.560 176.300 0.298 0.000 0.986 308 D CA 0.597 54.769 54.000 0.286 0.000 0.899 308 D CB -0.339 40.661 40.800 0.334 0.000 0.902 308 D HN 0.196 nan 8.370 nan 0.000 0.530 309 T N 1.772 116.454 114.554 0.214 0.000 2.891 309 T HA 0.307 4.657 4.350 0.000 0.000 0.258 309 T C 0.223 175.048 174.700 0.209 0.000 0.942 309 T CA -0.029 62.191 62.100 0.200 0.000 1.200 309 T CB -0.061 68.906 68.868 0.166 0.000 0.922 309 T HN 0.080 nan 8.240 nan 0.000 0.585 310 A N 3.695 126.701 122.820 0.310 0.000 2.552 310 A HA 0.875 5.195 4.320 0.000 0.000 0.288 310 A C -0.781 176.964 177.584 0.268 0.000 1.193 310 A CA -1.111 51.044 52.037 0.196 0.000 0.713 310 A CB 1.386 20.378 19.000 -0.014 0.000 1.305 310 A HN 0.653 nan 8.150 nan 0.000 0.424 311 M N 0.803 120.464 119.600 0.102 0.000 2.101 311 M HA 0.666 5.146 4.480 0.000 0.000 0.340 311 M C -2.219 174.082 176.300 0.002 0.000 1.057 311 M CA 0.005 55.355 55.300 0.084 0.000 0.984 311 M CB 0.412 33.032 32.600 0.033 0.000 1.560 311 M HN 0.465 nan 8.290 nan 0.000 0.435 312 Y N 4.799 125.050 120.300 -0.082 0.000 2.330 312 Y HA 0.533 5.083 4.550 0.000 0.000 0.336 312 Y C -1.278 174.631 175.900 0.015 0.000 1.036 312 Y CA -0.076 58.071 58.100 0.078 0.000 1.125 312 Y CB 0.956 39.477 38.460 0.102 0.000 1.194 312 Y HN 0.574 nan 8.280 nan 0.000 0.469 313 Y N 1.360 121.838 120.300 0.297 0.000 2.393 313 Y HA 0.429 4.979 4.550 0.000 0.000 0.341 313 Y C -0.227 175.576 175.900 -0.161 0.000 0.988 313 Y CA -1.420 56.755 58.100 0.126 0.000 1.078 313 Y CB 1.505 40.075 38.460 0.183 0.000 1.203 313 Y HN 0.609 nan 8.280 nan 0.000 0.453 314 c N 4.803 123.261 118.600 -0.237 0.000 2.265 314 c HA 0.831 5.401 4.570 0.000 0.000 0.332 314 c C -0.516 173.339 174.090 -0.392 0.000 1.248 314 c CA -0.400 55.538 56.329 -0.653 0.000 1.727 314 c CB -1.408 40.688 42.510 -0.690 0.000 2.348 314 c HN 0.637 nan 8.230 nan 0.000 0.519 315 V N 7.559 127.164 119.914 -0.516 0.000 2.555 315 V HA 0.528 4.649 4.120 0.000 0.000 0.302 315 V C 0.202 176.084 176.094 -0.353 0.000 1.038 315 V CA -0.617 61.347 62.300 -0.560 0.000 0.887 315 V CB 1.649 32.816 31.823 -1.093 0.000 0.991 315 V HN 0.828 nan 8.190 nan 0.000 0.434 316 R N 2.470 122.833 120.500 -0.228 0.000 2.234 316 R HA 0.294 4.634 4.340 0.000 0.000 0.324 316 R C 0.852 177.090 176.300 -0.103 0.000 1.054 316 R CA -0.463 55.546 56.100 -0.152 0.000 0.912 316 R CB 0.645 30.836 30.300 -0.181 0.000 1.030 316 R HN 0.662 nan 8.270 nan 0.000 0.455 317 R N 2.246 122.710 120.500 -0.061 0.000 2.173 317 R HA 0.084 4.424 4.340 0.000 0.000 0.208 317 R C -0.160 176.132 176.300 -0.013 0.000 1.035 317 R CA 0.997 57.107 56.100 0.016 0.000 1.004 317 R CB 0.282 30.608 30.300 0.044 0.000 0.917 317 R HN 0.569 nan 8.270 nan 0.000 0.462 318 E N -0.484 119.697 120.200 -0.031 0.000 2.356 318 E HA 0.261 4.611 4.350 0.000 0.000 0.275 318 E C -1.220 175.366 176.600 -0.024 0.000 0.904 318 E CA -0.356 56.021 56.400 -0.040 0.000 0.757 318 E CB 1.855 31.532 29.700 -0.039 0.000 1.232 318 E HN -0.013 nan 8.360 nan 0.000 0.442 319 D N 1.498 121.881 120.400 -0.029 0.000 2.750 319 D HA 0.322 4.962 4.640 0.000 0.000 0.142 319 D C 1.096 177.390 176.300 -0.009 0.000 1.370 319 D CA 0.998 54.995 54.000 -0.006 0.000 1.563 319 D CB -0.165 40.637 40.800 0.004 0.000 1.697 319 D HN 0.494 nan 8.370 nan 0.000 0.188 320 G N -0.831 107.959 108.800 -0.017 0.000 2.683 320 G HA2 0.483 4.443 3.960 0.000 0.000 0.213 320 G HA3 0.483 4.443 3.960 0.000 0.000 0.213 320 G C 0.623 175.519 174.900 -0.006 0.000 1.142 320 G CA 0.797 45.895 45.100 -0.004 0.000 0.793 320 G HN 0.538 nan 8.290 nan 0.000 0.534 321 G N -0.819 107.969 108.800 -0.020 0.000 2.570 321 G HA2 0.394 4.354 3.960 0.000 0.000 0.310 321 G HA3 0.394 4.354 3.960 0.000 0.000 0.310 321 G C -2.177 172.712 174.900 -0.017 0.000 1.266 321 G CA -0.408 44.688 45.100 -0.007 0.000 0.825 321 G HN -0.023 nan 8.290 nan 0.000 0.483 322 D N -0.082 120.342 120.400 0.039 0.000 2.280 322 D HA 0.481 5.121 4.640 0.000 0.000 0.236 322 D C -0.172 176.183 176.300 0.091 0.000 1.082 322 D CA -0.253 53.783 54.000 0.059 0.000 0.834 322 D CB 1.565 42.464 40.800 0.165 0.000 1.100 322 D HN 0.498 nan 8.370 nan 0.000 0.486 323 E N 3.241 123.390 120.200 -0.085 0.000 3.625 323 E HA 0.409 4.759 4.350 0.000 0.000 0.166 323 E C 0.267 176.507 176.600 -0.600 0.000 0.978 323 E CA -0.183 56.064 56.400 -0.255 0.000 1.429 323 E CB -0.436 29.004 29.700 -0.434 0.000 1.100 323 E HN 0.697 nan 8.360 nan 0.000 0.428 324 G N 0.651 108.843 108.800 -1.012 0.000 2.615 324 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 324 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 324 G C -0.886 173.761 174.900 -0.422 0.000 1.339 324 G CA -0.320 44.069 45.100 -1.186 0.000 0.884 324 G HN 0.114 nan 8.290 nan 0.000 0.559 325 F N 1.669 121.539 119.950 -0.133 0.000 2.359 325 F HA 0.717 5.244 4.527 0.000 0.000 0.370 325 F C 0.906 176.708 175.800 0.004 0.000 1.077 325 F CA -0.466 57.463 58.000 -0.118 0.000 1.136 325 F CB 1.183 40.103 39.000 -0.134 0.000 1.387 325 F HN 0.904 nan 8.300 nan 0.000 0.468 326 A N 2.016 124.788 122.820 -0.080 0.000 2.312 326 A HA 0.766 5.086 4.320 0.000 0.000 0.328 326 A C -1.326 175.988 177.584 -0.449 0.000 1.158 326 A CA -0.552 51.300 52.037 -0.308 0.000 0.821 326 A CB 0.310 18.866 19.000 -0.740 0.000 1.170 326 A HN 0.548 nan 8.150 nan 0.000 0.490 327 Y N -2.116 118.293 120.300 0.181 0.000 2.724 327 Y HA -0.098 4.452 4.550 0.000 0.000 0.048 327 Y C -0.970 175.013 175.900 0.138 0.000 1.916 327 Y CA 0.488 58.648 58.100 0.100 0.000 1.248 327 Y CB -1.951 36.456 38.460 -0.088 0.000 1.906 327 Y HN 0.707 nan 8.280 nan 0.000 0.287 328 W N 1.973 123.276 121.300 0.006 0.000 2.736 328 W HA 0.724 5.384 4.660 0.000 0.000 0.335 328 W C 0.804 177.344 176.519 0.034 0.000 1.059 328 W CA -0.602 56.725 57.345 -0.030 0.000 1.226 328 W CB 1.699 31.106 29.460 -0.088 0.000 1.416 328 W HN 0.757 nan 8.180 nan 0.000 0.505 329 G N 0.815 109.779 108.800 0.274 0.000 2.525 329 G HA2 0.187 4.147 3.960 0.000 0.000 0.276 329 G HA3 0.187 4.147 3.960 0.000 0.000 0.276 329 G C 0.085 175.190 174.900 0.342 0.000 1.388 329 G CA -0.126 45.098 45.100 0.207 0.000 1.050 329 G HN 0.550 nan 8.290 nan 0.000 0.520 330 Q N -1.133 118.780 119.800 0.188 0.000 2.392 330 Q HA 0.394 4.734 4.340 0.000 0.000 0.219 330 Q C 0.929 176.916 176.000 -0.022 0.000 0.895 330 Q CA 0.728 56.629 55.803 0.164 0.000 0.929 330 Q CB 0.891 29.679 28.738 0.084 0.000 1.077 330 Q HN 1.120 nan 8.270 nan 0.000 0.532 331 G N 0.314 108.992 108.800 -0.204 0.000 2.617 331 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 331 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 331 G C -0.595 174.210 174.900 -0.158 0.000 1.214 331 G CA -0.573 44.266 45.100 -0.435 0.000 0.796 331 G HN 0.146 nan 8.290 nan 0.000 0.654 332 T N -2.231 112.264 114.554 -0.100 0.000 2.993 332 T HA 0.813 5.163 4.350 0.000 0.000 0.312 332 T C 0.101 174.801 174.700 -0.001 0.000 1.115 332 T CA -0.194 61.886 62.100 -0.032 0.000 1.027 332 T CB 1.610 70.475 68.868 -0.004 0.000 1.116 332 T HN 2.151 nan 8.240 nan 0.000 0.464 333 V N 0.272 120.181 119.914 -0.008 0.000 2.644 333 V HA 0.910 5.030 4.120 0.000 0.000 0.295 333 V C -0.378 175.724 176.094 0.013 0.000 1.053 333 V CA -0.727 61.592 62.300 0.031 0.000 0.987 333 V CB 1.270 33.094 31.823 0.002 0.000 1.006 333 V HN 0.827 nan 8.190 nan 0.000 0.472 334 V N 3.227 123.175 119.914 0.056 0.000 2.555 334 V HA 0.601 4.721 4.120 0.000 0.000 0.302 334 V C 0.142 176.271 176.094 0.058 0.000 1.038 334 V CA -0.206 62.089 62.300 -0.008 0.000 0.887 334 V CB 2.027 33.776 31.823 -0.123 0.000 0.991 334 V HN 1.083 nan 8.190 nan 0.000 0.434 335 T N 3.482 118.066 114.554 0.050 0.000 2.892 335 T HA 0.395 4.745 4.350 0.000 0.000 0.311 335 T C -0.409 174.399 174.700 0.181 0.000 1.033 335 T CA -0.367 61.789 62.100 0.092 0.000 0.991 335 T CB 1.232 70.074 68.868 -0.043 0.000 0.981 335 T HN 0.323 nan 8.240 nan 0.000 0.457 336 V N 3.471 123.497 119.914 0.187 0.000 2.339 336 V HA 0.662 4.782 4.120 0.000 0.000 0.261 336 V C 0.284 176.514 176.094 0.226 0.000 1.058 336 V CA -0.239 62.162 62.300 0.168 0.000 0.897 336 V CB 0.584 32.480 31.823 0.123 0.000 1.052 336 V HN 0.904 nan 8.190 nan 0.000 0.480 337 S N 3.659 119.502 115.700 0.239 0.000 2.533 337 S HA 0.634 5.104 4.470 0.000 0.000 0.271 337 S C 0.433 174.976 174.600 -0.095 0.000 1.143 337 S CA 0.113 58.371 58.200 0.096 0.000 0.891 337 S CB 1.975 65.275 63.200 0.166 0.000 1.105 337 S HN 0.920 nan 8.310 nan 0.000 0.468 338 A N 2.502 125.232 122.820 -0.150 0.000 2.265 338 A HA 0.631 4.951 4.320 0.000 0.000 0.213 338 A C 0.833 178.265 177.584 -0.254 0.000 1.255 338 A CA 0.564 52.511 52.037 -0.150 0.000 0.862 338 A CB -0.919 18.019 19.000 -0.103 0.000 0.852 338 A HN 1.226 nan 8.150 nan 0.000 0.484 339 A N 0.880 123.492 122.820 -0.346 0.000 2.340 339 A HA 0.675 4.995 4.320 0.000 0.000 0.331 339 A C -0.043 177.237 177.584 -0.507 0.000 1.140 339 A CA -0.787 50.912 52.037 -0.564 0.000 0.801 339 A CB 0.936 19.266 19.000 -1.117 0.000 1.234 339 A HN 0.422 nan 8.150 nan 0.000 0.469 340 K N 0.552 120.794 120.400 -0.264 0.000 2.385 340 K HA 0.549 4.869 4.320 0.000 0.000 0.248 340 K C -0.846 175.801 176.600 0.080 0.000 0.955 340 K CA -0.574 55.699 56.287 -0.024 0.000 0.816 340 K CB 0.822 33.331 32.500 0.014 0.000 1.250 340 K HN 0.492 nan 8.250 nan 0.000 0.434 341 T N 2.088 116.790 114.554 0.247 0.000 2.232 341 T HA -0.123 4.227 4.350 0.000 0.000 0.177 341 T C -0.281 174.566 174.700 0.245 0.000 1.115 341 T CA 0.971 63.249 62.100 0.297 0.000 2.562 341 T CB -0.796 68.177 68.868 0.175 0.000 0.912 341 T HN 0.531 nan 8.240 nan 0.000 0.370 342 T N 6.554 121.309 114.554 0.335 0.000 2.823 342 T HA 0.496 4.846 4.350 0.000 0.000 0.279 342 T C -1.995 172.895 174.700 0.316 0.000 0.998 342 T CA -1.432 60.816 62.100 0.247 0.000 0.994 342 T CB 1.677 70.653 68.868 0.180 0.000 0.960 342 T HN 0.315 nan 8.240 nan 0.000 0.448 343 P HA 0.326 nan 4.420 nan 0.000 0.274 343 P C -2.894 174.471 177.300 0.108 0.000 1.256 343 P CA -1.637 61.596 63.100 0.222 0.000 0.795 343 P CB 0.048 31.830 31.700 0.136 0.000 1.038 344 P HA 0.218 nan 4.420 nan 0.000 0.298 344 P C -0.770 176.463 177.300 -0.111 0.000 1.314 344 P CA -0.462 62.600 63.100 -0.065 0.000 0.854 344 P CB 0.994 32.525 31.700 -0.282 0.000 1.019 345 S N 1.511 117.123 115.700 -0.146 0.000 2.457 345 S HA 0.403 4.873 4.470 0.000 0.000 0.289 345 S C 0.054 174.337 174.600 -0.527 0.000 1.163 345 S CA -0.544 57.438 58.200 -0.362 0.000 1.078 345 S CB 0.644 63.553 63.200 -0.485 0.000 0.987 345 S HN 0.220 nan 8.310 nan 0.000 0.482 346 V N 4.473 124.067 119.914 -0.533 0.000 2.384 346 V HA 0.419 4.540 4.120 0.000 0.000 0.287 346 V C -1.369 174.471 176.094 -0.422 0.000 1.020 346 V CA -0.762 61.297 62.300 -0.402 0.000 0.850 346 V CB 0.339 32.012 31.823 -0.250 0.000 0.987 346 V HN 0.763 nan 8.190 nan 0.000 0.436 347 Y N 4.989 125.278 120.300 -0.018 0.000 2.328 347 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 347 Y C -2.373 173.530 175.900 0.005 0.000 0.966 347 Y CA -3.292 54.806 58.100 -0.002 0.000 1.136 347 Y CB 1.669 40.125 38.460 -0.005 0.000 1.170 347 Y HN 0.468 nan 8.280 nan 0.000 0.470 348 P HA -0.006 nan 4.420 nan 0.000 0.264 348 P C -0.770 176.619 177.300 0.148 0.000 1.193 348 P CA 0.092 63.283 63.100 0.152 0.000 0.763 348 P CB 0.529 32.329 31.700 0.166 0.000 0.810 349 L N 3.714 124.994 121.223 0.096 0.000 2.321 349 L HA 0.495 4.835 4.340 0.000 0.000 0.272 349 L C 0.429 177.400 176.870 0.167 0.000 1.050 349 L CA -0.465 54.388 54.840 0.022 0.000 0.893 349 L CB -0.295 41.535 42.059 -0.381 0.000 1.272 349 L HN 0.330 nan 8.230 nan 0.000 0.435 350 A N 6.025 129.038 122.820 0.321 0.000 2.282 350 A HA 0.940 5.260 4.320 0.000 0.000 0.319 350 A C -2.428 175.417 177.584 0.435 0.000 1.121 350 A CA -1.239 51.000 52.037 0.338 0.000 0.836 350 A CB 0.487 19.703 19.000 0.359 0.000 1.146 350 A HN 0.419 nan 8.150 nan 0.000 0.494 351 P HA 0.290 nan 4.420 nan 0.000 0.276 351 P C 0.482 177.783 177.300 0.003 0.000 1.244 351 P CA 0.090 63.139 63.100 -0.084 0.000 0.801 351 P CB 0.678 32.298 31.700 -0.134 0.000 1.006 352 G N 0.580 109.309 108.800 -0.117 0.000 2.750 352 G HA2 0.050 4.010 3.960 0.000 0.000 0.250 352 G HA3 0.050 4.010 3.960 0.000 0.000 0.250 352 G C 1.184 176.100 174.900 0.027 0.000 1.230 352 G CA -0.047 45.037 45.100 -0.027 0.000 0.883 352 G HN 0.497 nan 8.290 nan 0.000 0.573 353 S N 0.581 116.312 115.700 0.051 0.000 2.370 353 S HA -0.173 4.297 4.470 0.000 0.000 0.226 353 S C 2.414 177.037 174.600 0.039 0.000 1.033 353 S CA 1.306 59.536 58.200 0.049 0.000 1.011 353 S CB -0.432 62.798 63.200 0.050 0.000 0.852 353 S HN 1.024 nan 8.310 nan 0.000 0.457 354 A N 0.516 123.357 122.820 0.036 0.000 2.258 354 A HA 0.574 4.894 4.320 0.000 0.000 0.206 354 A C 1.721 179.311 177.584 0.009 0.000 1.222 354 A CA 0.801 52.855 52.037 0.028 0.000 0.822 354 A CB -0.671 18.355 19.000 0.042 0.000 0.804 354 A HN 0.579 nan 8.150 nan 0.000 0.483 355 A N -1.269 121.550 122.820 -0.001 0.000 2.419 355 A HA 0.642 4.962 4.320 0.000 0.000 0.233 355 A C 1.141 178.738 177.584 0.021 0.000 1.217 355 A CA 0.594 52.619 52.037 -0.019 0.000 0.944 355 A CB -0.111 18.831 19.000 -0.097 0.000 1.025 355 A HN 0.897 nan 8.150 nan 0.000 0.524 356 A N 0.818 123.670 122.820 0.054 0.000 2.437 356 A HA 0.692 5.012 4.320 0.000 0.000 0.303 356 A C 0.386 178.001 177.584 0.051 0.000 1.324 356 A CA 0.631 52.717 52.037 0.081 0.000 0.983 356 A CB -0.779 18.280 19.000 0.097 0.000 1.142 356 A HN 1.501 nan 8.150 nan 0.000 0.541 357 A N 1.668 124.515 122.820 0.045 0.000 2.515 357 A HA 0.957 5.277 4.320 0.000 0.000 0.299 357 A C 0.649 178.250 177.584 0.030 0.000 1.179 357 A CA 0.162 52.218 52.037 0.031 0.000 0.656 357 A CB -0.374 18.639 19.000 0.022 0.000 1.306 357 A HN 2.597 nan 8.150 nan 0.000 0.459 358 A N -0.844 121.989 122.820 0.023 0.000 5.093 358 A HA -0.192 4.128 4.320 0.000 0.000 0.329 358 A C 1.713 179.309 177.584 0.020 0.000 1.836 358 A CA 4.163 56.212 52.037 0.020 0.000 0.707 358 A CB -2.159 16.853 19.000 0.019 0.000 1.389 358 A HN 2.690 nan 8.150 nan 0.000 0.383 359 S N -3.853 111.859 115.700 0.020 0.000 3.369 359 S HA 0.482 4.952 4.470 0.000 0.000 0.251 359 S C 0.380 174.991 174.600 0.018 0.000 1.093 359 S CA 0.467 58.678 58.200 0.019 0.000 0.952 359 S CB 0.070 63.277 63.200 0.013 0.000 0.965 359 S HN 0.853 nan 8.310 nan 0.000 0.436 360 M N 2.412 122.019 119.600 0.012 0.000 2.342 360 M HA 0.684 5.164 4.480 0.000 0.000 0.332 360 M C -0.868 175.438 176.300 0.010 0.000 1.166 360 M CA -0.975 54.326 55.300 0.002 0.000 1.086 360 M CB 1.218 33.813 32.600 -0.009 0.000 1.541 360 M HN 0.175 nan 8.290 nan 0.000 0.462 361 V N 1.411 121.324 119.914 -0.002 0.000 2.610 361 V HA 0.305 4.425 4.120 0.000 0.000 0.298 361 V C -0.398 175.671 176.094 -0.042 0.000 1.067 361 V CA -0.735 61.572 62.300 0.012 0.000 0.894 361 V CB 2.144 34.007 31.823 0.067 0.000 1.015 361 V HN 0.917 nan 8.190 nan 0.000 0.432 362 T N 6.665 121.216 114.554 -0.005 0.000 2.856 362 T HA 0.632 4.982 4.350 0.000 0.000 0.292 362 T C -0.475 174.243 174.700 0.030 0.000 0.980 362 T CA -0.225 61.864 62.100 -0.019 0.000 1.091 362 T CB 0.778 69.691 68.868 0.075 0.000 0.936 362 T HN 0.201 nan 8.240 nan 0.000 0.503 363 L N 1.692 122.809 121.223 -0.177 0.000 2.327 363 L HA 0.887 5.227 4.340 0.000 0.000 0.258 363 L C 0.535 177.232 176.870 -0.289 0.000 1.024 363 L CA -0.548 54.148 54.840 -0.241 0.000 0.825 363 L CB 1.885 43.575 42.059 -0.616 0.000 1.386 363 L HN 0.861 nan 8.230 nan 0.000 0.417 364 G N -0.608 108.083 108.800 -0.182 0.000 2.708 364 G HA2 0.567 4.527 3.960 0.000 0.000 0.289 364 G HA3 0.567 4.527 3.960 0.000 0.000 0.289 364 G C -2.049 173.016 174.900 0.274 0.000 1.416 364 G CA -0.312 44.799 45.100 0.019 0.000 0.829 364 G HN 0.562 nan 8.290 nan 0.000 0.480 365 c N 0.246 119.002 118.600 0.259 0.000 2.446 365 c HA 0.637 5.207 4.570 0.000 0.000 0.329 365 c C -0.807 173.326 174.090 0.072 0.000 1.166 365 c CA -0.641 55.730 56.329 0.071 0.000 1.341 365 c CB 0.283 42.667 42.510 -0.210 0.000 1.970 365 c HN 0.744 nan 8.230 nan 0.000 0.452 366 L N 7.022 128.285 121.223 0.066 0.000 2.264 366 L HA 0.682 5.022 4.340 0.000 0.000 0.287 366 L C -0.496 176.400 176.870 0.044 0.000 1.039 366 L CA 0.196 55.096 54.840 0.101 0.000 0.829 366 L CB 1.068 43.231 42.059 0.172 0.000 1.211 366 L HN 0.494 nan 8.230 nan 0.000 0.427 367 V N 5.479 125.412 119.914 0.031 0.000 2.427 367 V HA 0.582 4.702 4.120 0.000 0.000 0.286 367 V C 0.114 176.265 176.094 0.094 0.000 1.034 367 V CA -0.748 61.537 62.300 -0.025 0.000 0.893 367 V CB 1.338 33.116 31.823 -0.075 0.000 0.982 367 V HN 0.615 nan 8.190 nan 0.000 0.452 368 K N 1.916 122.363 120.400 0.078 0.000 2.400 368 K HA 0.528 4.849 4.320 0.000 0.000 0.246 368 K C 0.469 177.184 176.600 0.191 0.000 0.995 368 K CA -0.447 55.932 56.287 0.153 0.000 0.840 368 K CB 1.838 34.439 32.500 0.168 0.000 1.293 368 K HN 0.928 nan 8.250 nan 0.000 0.445 369 G N 2.318 111.201 108.800 0.140 0.000 2.530 369 G HA2 -0.213 3.747 3.960 0.000 0.000 0.305 369 G HA3 -0.213 3.747 3.960 0.000 0.000 0.305 369 G C -0.494 174.493 174.900 0.145 0.000 0.185 369 G CA 1.019 46.170 45.100 0.084 0.000 1.140 369 G HN 0.521 nan 8.290 nan 0.000 0.516 370 Y N 0.229 120.579 120.300 0.083 0.000 2.638 370 Y HA 0.870 5.420 4.550 0.000 0.000 0.339 370 Y C -0.812 175.247 175.900 0.265 0.000 1.084 370 Y CA -3.016 55.108 58.100 0.040 0.000 1.068 370 Y CB 1.440 39.723 38.460 -0.295 0.000 1.294 370 Y HN 0.525 nan 8.280 nan 0.000 0.480 371 F N 2.065 122.142 119.950 0.213 0.000 2.708 371 F HA 0.601 5.128 4.527 0.000 0.000 0.309 371 F C -2.919 173.112 175.800 0.386 0.000 1.120 371 F CA -2.001 56.146 58.000 0.244 0.000 0.978 371 F CB 2.139 41.216 39.000 0.128 0.000 1.283 371 F HN 0.446 nan 8.300 nan 0.000 0.439 372 P HA 0.083 nan 4.420 nan 0.000 0.275 372 P C -1.137 176.139 177.300 -0.039 0.000 1.270 372 P CA -0.082 62.747 63.100 -0.452 0.000 0.791 372 P CB 0.598 32.123 31.700 -0.291 0.000 1.089 373 E N 0.776 120.829 120.200 -0.245 0.000 2.316 373 E HA 0.323 4.673 4.350 0.000 0.000 0.275 373 E C -2.170 174.410 176.600 -0.034 0.000 1.029 373 E CA -1.246 55.036 56.400 -0.196 0.000 0.871 373 E CB -0.172 29.225 29.700 -0.504 0.000 1.022 373 E HN 0.277 nan 8.360 nan 0.000 0.418 374 P HA 0.390 nan 4.420 nan 0.000 0.300 374 P C -1.617 175.685 177.300 0.004 0.000 1.306 374 P CA -0.899 62.216 63.100 0.025 0.000 1.113 374 P CB 1.604 33.284 31.700 -0.034 0.000 1.615 375 V N -3.041 116.748 119.914 -0.207 0.000 2.628 375 V HA 0.744 4.864 4.120 0.000 0.000 0.306 375 V C -0.458 175.523 176.094 -0.189 0.000 1.045 375 V CA -0.460 61.652 62.300 -0.314 0.000 0.905 375 V CB 1.451 32.880 31.823 -0.657 0.000 0.997 375 V HN 0.470 nan 8.190 nan 0.000 0.436 376 T N 3.774 118.237 114.554 -0.152 0.000 2.770 376 T HA 0.537 4.887 4.350 0.000 0.000 0.297 376 T C -0.104 174.497 174.700 -0.164 0.000 0.997 376 T CA -0.251 61.773 62.100 -0.128 0.000 0.949 376 T CB 1.037 69.848 68.868 -0.095 0.000 0.941 376 T HN 0.634 nan 8.240 nan 0.000 0.457 377 V N 4.437 124.243 119.914 -0.180 0.000 2.509 377 V HA 0.513 4.633 4.120 0.000 0.000 0.284 377 V C 0.485 176.442 176.094 -0.227 0.000 1.047 377 V CA -0.412 61.733 62.300 -0.258 0.000 0.952 377 V CB 1.415 33.061 31.823 -0.295 0.000 0.988 377 V HN 0.929 nan 8.190 nan 0.000 0.469 378 T N 3.315 117.705 114.554 -0.273 0.000 2.893 378 T HA 0.502 4.853 4.350 0.000 0.000 0.293 378 T C -1.195 173.379 174.700 -0.210 0.000 1.027 378 T CA -0.412 61.593 62.100 -0.158 0.000 0.988 378 T CB 1.334 70.138 68.868 -0.107 0.000 1.043 378 T HN 0.601 nan 8.240 nan 0.000 0.461 379 W N 1.994 123.250 121.300 -0.075 0.000 2.475 379 W HA 0.474 5.134 4.660 0.000 0.000 0.317 379 W C 0.289 176.774 176.519 -0.056 0.000 1.046 379 W CA -0.417 56.885 57.345 -0.073 0.000 1.215 379 W CB 0.811 30.215 29.460 -0.093 0.000 1.335 379 W HN 0.646 nan 8.180 nan 0.000 0.471 380 N N 2.184 121.023 118.700 0.233 0.000 2.727 380 N HA -0.230 4.510 4.740 0.000 0.000 0.251 380 N C 0.300 175.851 175.510 0.068 0.000 1.040 380 N CA 1.546 54.675 53.050 0.131 0.000 0.712 380 N CB -1.537 37.020 38.487 0.117 0.000 0.912 380 N HN 0.567 nan 8.380 nan 0.000 0.545 381 S N -3.152 112.571 115.700 0.039 0.000 3.350 381 S HA -0.218 4.252 4.470 0.000 0.000 0.341 381 S C 1.500 176.106 174.600 0.011 0.000 1.176 381 S CA 2.217 60.423 58.200 0.010 0.000 0.972 381 S CB -1.383 61.823 63.200 0.009 0.000 0.953 381 S HN 1.431 nan 8.310 nan 0.000 0.565 382 G N -0.636 108.178 108.800 0.025 0.000 3.435 382 G HA2 -0.228 3.732 3.960 0.000 0.000 0.197 382 G HA3 -0.228 3.732 3.960 0.000 0.000 0.197 382 G C 0.840 175.755 174.900 0.025 0.000 1.497 382 G CA 0.458 45.568 45.100 0.017 0.000 1.043 382 G HN 0.674 nan 8.290 nan 0.000 0.466 383 S N 0.829 116.545 115.700 0.027 0.000 2.393 383 S HA -0.146 4.324 4.470 0.000 0.000 0.235 383 S C 1.388 175.994 174.600 0.009 0.000 1.061 383 S CA 1.708 59.919 58.200 0.018 0.000 1.129 383 S CB -0.453 62.760 63.200 0.022 0.000 1.011 383 S HN 0.505 nan 8.310 nan 0.000 0.436 384 L N 2.584 123.820 121.223 0.022 0.000 2.466 384 L HA 0.229 4.569 4.340 0.000 0.000 0.248 384 L C 0.683 177.545 176.870 -0.013 0.000 1.240 384 L CA -0.343 54.480 54.840 -0.027 0.000 1.180 384 L CB -0.180 41.827 42.059 -0.087 0.000 1.413 384 L HN 0.229 nan 8.230 nan 0.000 0.406 385 S N -2.651 113.038 115.700 -0.018 0.000 2.605 385 S HA 0.056 4.526 4.470 0.000 0.000 0.217 385 S C 1.122 175.687 174.600 -0.059 0.000 0.958 385 S CA -0.269 57.918 58.200 -0.022 0.000 0.919 385 S CB 0.603 63.794 63.200 -0.016 0.000 0.780 385 S HN 0.509 nan 8.310 nan 0.000 0.507 386 S N 1.570 117.220 115.700 -0.083 0.000 2.646 386 S HA 0.489 4.959 4.470 0.000 0.000 0.192 386 S C 1.229 175.735 174.600 -0.157 0.000 1.218 386 S CA 0.119 58.257 58.200 -0.103 0.000 1.545 386 S CB -0.713 62.432 63.200 -0.093 0.000 0.737 386 S HN 0.520 nan 8.310 nan 0.000 0.467 387 G N 1.552 110.240 108.800 -0.188 0.000 2.909 387 G HA2 0.343 4.303 3.960 0.000 0.000 0.269 387 G HA3 0.343 4.303 3.960 0.000 0.000 0.269 387 G C -0.527 174.145 174.900 -0.380 0.000 0.726 387 G CA 0.080 45.013 45.100 -0.278 0.000 2.082 387 G HN 0.448 nan 8.290 nan 0.000 0.588 388 V N 2.910 122.607 119.914 -0.361 0.000 2.448 388 V HA 0.493 4.613 4.120 0.000 0.000 0.295 388 V C -0.968 174.904 176.094 -0.370 0.000 1.025 388 V CA -1.155 60.963 62.300 -0.303 0.000 0.859 388 V CB 1.423 33.195 31.823 -0.085 0.000 0.988 388 V HN 0.541 nan 8.190 nan 0.000 0.431 389 H N 4.189 123.109 119.070 -0.248 0.000 2.511 389 H HA 0.513 5.069 4.556 0.000 0.000 0.328 389 H C -0.498 174.453 175.328 -0.629 0.000 1.044 389 H CA -0.337 55.440 56.048 -0.452 0.000 1.212 389 H CB 1.797 31.189 29.762 -0.618 0.000 1.428 389 H HN 0.702 nan 8.280 nan 0.000 0.483 390 T N 4.906 119.225 114.554 -0.392 0.000 2.815 390 T HA 0.306 4.656 4.350 0.000 0.000 0.289 390 T C 0.066 174.593 174.700 -0.288 0.000 1.000 390 T CA -0.645 61.271 62.100 -0.308 0.000 0.958 390 T CB 0.317 69.120 68.868 -0.108 0.000 0.944 390 T HN 0.152 nan 8.240 nan 0.000 0.442 391 F N 2.935 122.980 119.950 0.158 0.000 2.389 391 F HA 0.413 4.940 4.527 0.000 0.000 0.337 391 F C -1.833 174.055 175.800 0.147 0.000 1.112 391 F CA -2.591 55.508 58.000 0.166 0.000 1.192 391 F CB -0.150 38.963 39.000 0.187 0.000 1.185 391 F HN 0.309 nan 8.300 nan 0.000 0.552 392 P HA 0.004 nan 4.420 nan 0.000 0.263 392 P C -0.723 176.722 177.300 0.241 0.000 1.168 392 P CA 0.116 63.366 63.100 0.249 0.000 0.759 392 P CB 0.286 32.139 31.700 0.255 0.000 0.782 393 A N 3.136 126.070 122.820 0.191 0.000 2.386 393 A HA 0.448 4.768 4.320 0.000 0.000 0.248 393 A C -0.184 177.590 177.584 0.316 0.000 1.082 393 A CA 0.039 52.215 52.037 0.232 0.000 0.789 393 A CB 0.280 19.321 19.000 0.069 0.000 1.025 393 A HN 0.389 nan 8.150 nan 0.000 0.490 394 V N 2.198 122.313 119.914 0.336 0.000 2.925 394 V HA 0.254 4.374 4.120 0.000 0.000 0.311 394 V C -0.716 175.407 176.094 0.048 0.000 1.104 394 V CA -0.774 61.652 62.300 0.210 0.000 0.954 394 V CB 1.993 33.902 31.823 0.143 0.000 1.022 394 V HN 0.715 nan 8.190 nan 0.000 0.427 395 L N 3.470 124.617 121.223 -0.127 0.000 2.404 395 L HA 0.308 4.648 4.340 0.000 0.000 0.277 395 L C 0.354 177.140 176.870 -0.140 0.000 1.184 395 L CA 0.248 54.913 54.840 -0.292 0.000 1.013 395 L CB 0.006 41.891 42.059 -0.291 0.000 1.318 395 L HN 0.842 nan 8.230 nan 0.000 0.435 396 Q N 3.308 123.044 119.800 -0.108 0.000 2.281 396 Q HA 0.171 4.511 4.340 0.000 0.000 0.267 396 Q C 0.630 176.578 176.000 -0.086 0.000 1.053 396 Q CA 0.342 56.106 55.803 -0.064 0.000 0.905 396 Q CB 0.456 29.171 28.738 -0.037 0.000 1.195 396 Q HN 0.651 nan 8.270 nan 0.000 0.398 397 S N 3.179 118.835 115.700 -0.073 0.000 3.667 397 S HA -0.224 4.246 4.470 0.000 0.000 0.405 397 S C 0.067 174.610 174.600 -0.096 0.000 0.913 397 S CA 0.841 58.998 58.200 -0.071 0.000 1.288 397 S CB -2.397 60.771 63.200 -0.054 0.000 0.905 397 S HN 1.503 nan 8.310 nan 0.000 0.550 398 D N -0.730 119.602 120.400 -0.113 0.000 2.839 398 D HA -0.257 4.383 4.640 0.000 0.000 0.229 398 D C -0.078 176.162 176.300 -0.099 0.000 1.170 398 D CA 1.991 55.921 54.000 -0.117 0.000 0.698 398 D CB -1.723 39.009 40.800 -0.113 0.000 1.067 398 D HN 1.130 nan 8.370 nan 0.000 0.422 399 L N -0.453 120.686 121.223 -0.139 0.000 2.562 399 L HA 0.348 4.688 4.340 0.000 0.000 0.266 399 L C -0.492 176.254 176.870 -0.207 0.000 0.949 399 L CA -1.305 53.500 54.840 -0.059 0.000 0.879 399 L CB 1.270 43.321 42.059 -0.014 0.000 1.278 399 L HN -0.135 nan 8.230 nan 0.000 0.404 400 Y N 1.295 121.417 120.300 -0.296 0.000 2.578 400 Y HA 0.169 4.719 4.550 0.000 0.000 0.339 400 Y C 1.066 176.806 175.900 -0.266 0.000 1.231 400 Y CA 0.570 58.411 58.100 -0.432 0.000 1.461 400 Y CB 0.729 38.648 38.460 -0.902 0.000 1.323 400 Y HN 0.420 nan 8.280 nan 0.000 0.590 401 T N 4.760 119.369 114.554 0.092 0.000 2.945 401 T HA 0.599 4.949 4.350 0.000 0.000 0.286 401 T C -1.287 173.571 174.700 0.263 0.000 1.025 401 T CA -0.778 61.427 62.100 0.175 0.000 1.039 401 T CB 1.333 70.270 68.868 0.114 0.000 1.068 401 T HN 0.400 nan 8.240 nan 0.000 0.497 402 L N 2.947 124.335 121.223 0.275 0.000 2.562 402 L HA 0.563 4.903 4.340 0.000 0.000 0.266 402 L C -0.760 176.235 176.870 0.208 0.000 0.949 402 L CA -0.478 54.515 54.840 0.255 0.000 0.879 402 L CB 1.631 43.867 42.059 0.296 0.000 1.278 402 L HN 0.893 nan 8.230 nan 0.000 0.404 403 S N 2.900 118.769 115.700 0.281 0.000 2.621 403 S HA 0.836 5.306 4.470 0.000 0.000 0.302 403 S C -0.523 174.314 174.600 0.396 0.000 1.093 403 S CA -0.629 57.773 58.200 0.337 0.000 1.017 403 S CB 2.204 65.656 63.200 0.419 0.000 1.077 403 S HN 0.688 nan 8.310 nan 0.000 0.517 404 S N 0.892 116.781 115.700 0.314 0.000 2.619 404 S HA 0.670 5.140 4.470 0.000 0.000 0.280 404 S C -0.919 173.808 174.600 0.211 0.000 1.150 404 S CA -0.648 57.665 58.200 0.187 0.000 0.978 404 S CB 0.990 64.224 63.200 0.056 0.000 1.041 404 S HN 1.117 nan 8.310 nan 0.000 0.485 405 S N 2.944 118.592 115.700 -0.085 0.000 2.509 405 S HA 0.830 5.300 4.470 0.000 0.000 0.297 405 S C -0.521 173.895 174.600 -0.307 0.000 1.118 405 S CA -0.711 57.261 58.200 -0.381 0.000 1.074 405 S CB 1.352 63.927 63.200 -1.041 0.000 1.038 405 S HN 0.657 nan 8.310 nan 0.000 0.498 406 V N 1.305 120.884 119.914 -0.557 0.000 2.555 406 V HA 0.550 4.670 4.120 0.000 0.000 0.302 406 V C 0.146 175.966 176.094 -0.458 0.000 1.038 406 V CA -0.772 61.147 62.300 -0.636 0.000 0.887 406 V CB 1.366 32.634 31.823 -0.925 0.000 0.991 406 V HN 0.963 nan 8.190 nan 0.000 0.434 407 T N 3.582 117.948 114.554 -0.314 0.000 2.856 407 T HA 0.605 4.955 4.350 0.000 0.000 0.292 407 T C -0.309 174.266 174.700 -0.207 0.000 0.980 407 T CA -0.232 61.743 62.100 -0.209 0.000 1.091 407 T CB 1.688 70.480 68.868 -0.127 0.000 0.936 407 T HN 0.503 nan 8.240 nan 0.000 0.503 408 V N 5.093 124.909 119.914 -0.163 0.000 2.876 408 V HA 0.498 4.618 4.120 0.000 0.000 0.312 408 V C -2.297 173.769 176.094 -0.047 0.000 1.085 408 V CA -2.467 59.757 62.300 -0.127 0.000 0.945 408 V CB 2.691 34.407 31.823 -0.178 0.000 1.017 408 V HN 0.700 nan 8.190 nan 0.000 0.428 409 P HA 0.118 nan 4.420 nan 0.000 0.271 409 P C -0.586 176.744 177.300 0.050 0.000 1.216 409 P CA 0.057 63.163 63.100 0.011 0.000 0.771 409 P CB 0.909 32.612 31.700 0.006 0.000 0.864 410 S N 1.825 117.563 115.700 0.063 0.000 2.448 410 S HA 0.367 4.838 4.470 0.000 0.000 0.279 410 S C 0.860 175.501 174.600 0.069 0.000 1.195 410 S CA 0.737 58.998 58.200 0.101 0.000 1.051 410 S CB -0.800 62.456 63.200 0.094 0.000 0.948 410 S HN 0.679 nan 8.310 nan 0.000 0.493 411 S N 2.645 118.392 115.700 0.079 0.000 7.169 411 S HA -0.162 4.309 4.470 0.000 0.000 0.050 411 S C 1.508 176.145 174.600 0.062 0.000 1.446 411 S CA 0.374 58.600 58.200 0.044 0.000 1.095 411 S CB -1.257 61.960 63.200 0.028 0.000 1.210 411 S HN 0.524 nan 8.310 nan 0.000 0.535 412 T N 1.344 115.944 114.554 0.075 0.000 2.594 412 T HA -0.140 4.210 4.350 0.000 0.000 0.266 412 T C 0.377 175.181 174.700 0.174 0.000 1.070 412 T CA 2.181 64.334 62.100 0.089 0.000 1.166 412 T CB -0.513 68.392 68.868 0.061 0.000 0.862 412 T HN 0.612 nan 8.240 nan 0.000 0.436 413 W N 2.686 123.972 121.300 -0.024 0.000 2.570 413 W HA 0.410 5.070 4.660 0.000 0.000 0.337 413 W C -2.203 174.313 176.519 -0.005 0.000 1.067 413 W CA -2.529 54.808 57.345 -0.014 0.000 1.229 413 W CB 1.337 30.784 29.460 -0.022 0.000 1.355 413 W HN -0.118 nan 8.180 nan 0.000 0.555 414 P HA -0.099 nan 4.420 nan 0.000 0.233 414 P C 1.053 178.165 177.300 -0.313 0.000 1.167 414 P CA 1.255 63.866 63.100 -0.815 0.000 0.770 414 P CB 0.256 31.405 31.700 -0.917 0.000 0.837 415 S N -0.507 115.120 115.700 -0.122 0.000 2.442 415 S HA -0.099 4.371 4.470 0.000 0.000 0.236 415 S C 0.645 175.247 174.600 0.003 0.000 1.007 415 S CA 1.247 59.415 58.200 -0.054 0.000 0.965 415 S CB -0.399 62.786 63.200 -0.024 0.000 0.773 415 S HN 0.265 nan 8.310 nan 0.000 0.504 416 E N 1.157 121.396 120.200 0.065 0.000 2.248 416 E HA 0.321 4.671 4.350 0.000 0.000 0.267 416 E C -0.485 176.229 176.600 0.190 0.000 0.877 416 E CA -0.459 56.001 56.400 0.099 0.000 0.759 416 E CB 1.274 31.027 29.700 0.087 0.000 1.182 416 E HN 0.139 nan 8.360 nan 0.000 0.418 417 T N -0.586 114.064 114.554 0.160 0.000 2.775 417 T HA 0.262 4.612 4.350 0.000 0.000 0.281 417 T C 0.224 175.048 174.700 0.206 0.000 0.908 417 T CA -0.701 61.522 62.100 0.205 0.000 1.123 417 T CB -0.294 68.654 68.868 0.134 0.000 0.879 417 T HN 0.116 nan 8.240 nan 0.000 0.547 418 V N 5.093 125.153 119.914 0.242 0.000 2.455 418 V HA 0.348 4.468 4.120 0.000 0.000 0.273 418 V C 0.746 176.985 176.094 0.242 0.000 1.045 418 V CA -0.328 62.044 62.300 0.119 0.000 0.976 418 V CB 0.859 32.580 31.823 -0.170 0.000 0.993 418 V HN 1.046 nan 8.190 nan 0.000 0.475 419 T N 4.006 118.740 114.554 0.301 0.000 2.863 419 T HA 0.344 4.694 4.350 0.000 0.000 0.285 419 T C -0.613 174.249 174.700 0.271 0.000 1.009 419 T CA -0.350 61.907 62.100 0.261 0.000 0.989 419 T CB 1.595 70.549 68.868 0.142 0.000 1.004 419 T HN 0.753 nan 8.240 nan 0.000 0.455 420 c N 3.671 122.236 118.600 -0.059 0.000 2.281 420 c HA 0.587 5.157 4.570 0.000 0.000 0.325 420 c C -0.389 173.488 174.090 -0.354 0.000 1.282 420 c CA -0.834 55.146 56.329 -0.582 0.000 1.640 420 c CB -1.202 40.810 42.510 -0.831 0.000 2.288 420 c HN 0.918 nan 8.230 nan 0.000 0.507 421 N N 3.741 122.222 118.700 -0.366 0.000 2.469 421 N HA 0.510 5.250 4.740 0.000 0.000 0.253 421 N C -1.103 174.252 175.510 -0.257 0.000 0.970 421 N CA -0.296 52.619 53.050 -0.225 0.000 0.940 421 N CB 1.702 40.100 38.487 -0.149 0.000 1.128 421 N HN 0.435 nan 8.380 nan 0.000 0.503 422 V N 1.627 121.409 119.914 -0.219 0.000 2.378 422 V HA 0.762 4.882 4.120 0.000 0.000 0.288 422 V C -0.559 175.435 176.094 -0.166 0.000 1.016 422 V CA -0.636 61.529 62.300 -0.225 0.000 0.840 422 V CB 1.159 32.835 31.823 -0.244 0.000 0.994 422 V HN 0.759 nan 8.190 nan 0.000 0.431 423 A N 4.092 126.820 122.820 -0.154 0.000 2.330 423 A HA 0.636 4.956 4.320 0.000 0.000 0.313 423 A C -0.662 176.880 177.584 -0.071 0.000 1.124 423 A CA -0.484 51.493 52.037 -0.100 0.000 0.774 423 A CB 0.624 19.573 19.000 -0.085 0.000 1.198 423 A HN 0.968 nan 8.150 nan 0.000 0.465 424 H N 4.693 123.666 119.070 -0.161 0.000 2.725 424 H HA 0.274 4.830 4.556 0.000 0.000 0.283 424 H C -2.161 173.113 175.328 -0.090 0.000 1.110 424 H CA -2.135 53.817 56.048 -0.159 0.000 1.289 424 H CB 1.383 31.049 29.762 -0.160 0.000 1.400 424 H HN 0.396 nan 8.280 nan 0.000 0.493 425 P HA -0.282 nan 4.420 nan 0.000 0.214 425 P C 1.462 178.608 177.300 -0.256 0.000 1.172 425 P CA 2.559 65.565 63.100 -0.156 0.000 0.925 425 P CB 0.128 31.766 31.700 -0.103 0.000 0.793 426 A N -0.381 122.203 122.820 -0.393 0.000 1.915 426 A HA -0.261 4.059 4.320 0.000 0.000 0.220 426 A C 2.139 179.528 177.584 -0.325 0.000 1.198 426 A CA 2.972 54.788 52.037 -0.368 0.000 0.647 426 A CB -1.693 17.088 19.000 -0.364 0.000 0.825 426 A HN 0.404 nan 8.150 nan 0.000 0.456 427 S N -1.727 113.706 115.700 -0.445 0.000 2.597 427 S HA 0.326 4.796 4.470 0.000 0.000 0.224 427 S C 0.457 175.007 174.600 -0.084 0.000 0.955 427 S CA 0.648 58.762 58.200 -0.143 0.000 0.933 427 S CB -0.354 62.855 63.200 0.016 0.000 0.788 427 S HN 1.043 nan 8.310 nan 0.000 0.488 428 S N 0.376 116.010 115.700 -0.110 0.000 3.711 428 S HA -0.130 4.340 4.470 0.000 0.000 0.374 428 S C -0.037 174.540 174.600 -0.038 0.000 0.969 428 S CA 0.759 58.920 58.200 -0.065 0.000 1.198 428 S CB -2.411 60.761 63.200 -0.046 0.000 0.903 428 S HN 0.703 nan 8.310 nan 0.000 0.493 429 T N 1.911 116.445 114.554 -0.032 0.000 2.841 429 T HA 0.553 4.904 4.350 0.000 0.000 0.283 429 T C -0.185 174.498 174.700 -0.028 0.000 1.000 429 T CA -0.676 61.417 62.100 -0.010 0.000 0.977 429 T CB 1.366 70.257 68.868 0.038 0.000 0.979 429 T HN 0.304 nan 8.240 nan 0.000 0.446 430 K N 1.903 122.279 120.400 -0.039 0.000 2.427 430 K HA 0.793 5.113 4.320 0.000 0.000 0.252 430 K C -1.492 175.070 176.600 -0.062 0.000 0.931 430 K CA -0.887 55.365 56.287 -0.058 0.000 0.793 430 K CB 2.680 35.148 32.500 -0.053 0.000 1.211 430 K HN 0.252 nan 8.250 nan 0.000 0.426 431 V N 2.358 122.220 119.914 -0.086 0.000 2.733 431 V HA 0.284 4.404 4.120 0.000 0.000 0.306 431 V C -1.443 174.590 176.094 -0.101 0.000 1.084 431 V CA -0.891 61.357 62.300 -0.087 0.000 0.905 431 V CB 2.154 33.913 31.823 -0.107 0.000 1.010 431 V HN 0.753 nan 8.190 nan 0.000 0.424 432 D N 4.374 124.729 120.400 -0.074 0.000 2.492 432 D HA 0.476 5.116 4.640 0.000 0.000 0.248 432 D C -0.691 175.583 176.300 -0.043 0.000 1.101 432 D CA -0.622 53.336 54.000 -0.070 0.000 0.840 432 D CB 2.229 43.005 40.800 -0.041 0.000 1.209 432 D HN 0.230 nan 8.370 nan 0.000 0.524 433 K N 1.488 121.856 120.400 -0.053 0.000 2.244 433 K HA 0.332 4.652 4.320 0.000 0.000 0.260 433 K C 0.053 176.687 176.600 0.056 0.000 0.951 433 K CA -0.731 55.555 56.287 -0.002 0.000 0.826 433 K CB 2.788 35.276 32.500 -0.019 0.000 1.108 433 K HN 0.280 nan 8.250 nan 0.000 0.433 434 K N 2.800 123.258 120.400 0.097 0.000 2.144 434 K HA 0.277 4.597 4.320 0.000 0.000 0.270 434 K C -0.277 176.446 176.600 0.205 0.000 1.005 434 K CA -0.555 55.826 56.287 0.156 0.000 0.932 434 K CB 0.609 33.194 32.500 0.142 0.000 1.021 434 K HN 0.366 nan 8.250 nan 0.000 0.462 435 I N 5.114 125.847 120.570 0.271 0.000 2.297 435 I HA 0.190 4.360 4.170 0.000 0.000 0.291 435 I C -0.496 175.970 176.117 0.582 0.000 1.033 435 I CA -0.741 60.753 61.300 0.323 0.000 1.253 435 I CB 0.668 38.737 38.000 0.116 0.000 1.396 435 I HN 0.282 nan 8.210 nan 0.000 0.476 436 V N 7.474 127.662 119.914 0.457 0.000 2.448 436 V HA 0.536 4.656 4.120 0.000 0.000 0.295 436 V C -2.104 174.187 176.094 0.328 0.000 1.025 436 V CA -1.458 61.033 62.300 0.318 0.000 0.859 436 V CB 1.600 33.527 31.823 0.172 0.000 0.988 436 V HN 0.576 nan 8.190 nan 0.000 0.431 437 P HA 0.822 nan 4.420 nan 0.000 0.278 437 P C -0.460 176.906 177.300 0.110 0.000 1.266 437 P CA -0.456 62.736 63.100 0.152 0.000 0.807 437 P CB 1.077 32.608 31.700 -0.281 0.000 1.094 438 R N 0.000 120.583 120.500 0.139 0.000 2.786 438 R HA 0.000 4.340 4.340 0.000 0.000 0.208 438 R CA 0.000 56.154 56.100 0.091 0.000 0.921 438 R CB 0.000 30.337 30.300 0.062 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535